smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1N[C@@H]2C=CN(Cc3ccccc3)C=C2C(=O)N2CCC[C@@H]12 1608148 RAHXHGJEWIAXII-CVEARBPZSA-N 309.369 1.389 0 1 DDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCC2CCCCC2)[C@@H]1O 2356296719 NPYGOFCEVYXHRG-NRKLIOEPSA-N 321.421 1.387 0 1 DDAF Cc1cccc(OCC2(CNC3CCC3)C[C@H](O)[C@@H](O)C2)n1 2356301678 URBSHJCDJMNDIV-GJZGRUSLSA-N 306.406 1.413 0 1 DDAF CC(C)NC[C@H](O)COc1ccc(OCCn2ccnc2)cc1 27558843 HMGFXYKUKPTNFP-HNNXBMFYSA-N 319.405 1.700 0 1 DDAF CCCN(Cc1cccc(CN(CCC)C(=N)N)c1)C(=N)N 27103289 FIMZTNSDXIYRNP-UHFFFAOYSA-N 304.442 1.898 0 1 DDAF Nc1cc([C@H]2CCCNC2)nc2c(-c3ccns3)cnn12 66099507 NFISLTSSEJDGDG-VIFPVBQESA-N 300.391 1.902 0 1 DDAF CCC1=C(C)[C@H](C(=O)n2nc(C)cc2C)[C@](N)(C(=O)O)S1 40405461 RSGJICOLPNNPGD-BXUZGUMPSA-N 309.391 1.927 0 1 DDAF O=S(=O)(N[C@H](CO)C1CCNCC1)c1ccc(Cl)s1 40933965 MQTKLULUXAJSGA-SECBINFHSA-N 324.855 1.040 0 1 DDAF O=C1NCCOCc2cn(nn2)CC[C@H]1Cc1ccc(F)cc1 95663359 OFVVXWLXHSYOSI-ZDUSSCGKSA-N 318.352 1.313 0 1 DDAF C[C@]1(C(=O)O)CSC(c2ccc(OCC(=O)O)cc2O)=N1 473082045 FTJYJSFHWSKVAJ-CYBMUJFWSA-N 311.315 1.192 0 1 DDAF NS(=O)(=O)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586895761 XGKGHLHEBTWJJQ-UHFFFAOYSA-N 303.343 1.370 0 1 DDAF O=C(NCc1nc2cc3nc(O)[nH]c3cc2[nH]1)c1cscn1 587028809 YHNFRTQBQHERPJ-UHFFFAOYSA-N 314.330 1.531 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CNC(=O)C1CCOCC1)O2 587388155 XAYNDMQQXUZQLC-GFCCVEGCSA-N 318.373 1.454 0 1 DDAF Nc1nc(O)c2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2n1 587167545 UTXPTAZPKHWLML-AATRIKPKSA-N 314.280 1.432 0 1 DDAF Cc1cc2c(cc1O)[C@@]1(CCc3ccncc31)N[C@H](C(=O)O)C2 963521124 APQGCQIVURVVHW-MAUKXSAKSA-N 310.353 1.884 0 1 DDAF CC(=O)OCCC(=O)[C@@H]1[C@H]2CC[C@H](C)[C@@H](O)[C@@H]2C=C[C@@]1(C)O 1772587700 QFCMNBMDGYCRSX-BEKKDYQOSA-N 310.390 1.469 0 1 DDAF Cc1ccc(C)c(NC(=O)Cn2nnc(-c3ccncc3)n2)c1 201450187 LBVVJQKSKLTLGZ-UHFFFAOYSA-N 308.345 1.991 0 3 DDAF CC=CC(C)=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 1857626342 ATUBIBZJAGAIBW-GXTWGEPZSA-N 307.390 1.908 0 1 DDAF COCC(=O)NCC1CCC(c2ccnc3ncnn23)CC1 19593025 MCNBCHZXWBAAFP-UHFFFAOYSA-N 303.366 1.161 0 1 DDAF N=C(N)c1ccc(-c2cc(-c3ccc(C(=N)N)nc3)on2)cc1 103228081 ZBXZVWVYUDZFET-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF C[C@H]1CCC[C@@H](C)N1CCNC(=O)CN1C(=O)CCC1(C)C 27746774 MULJIGWYCOUKSB-OKILXGFUSA-N 309.454 1.767 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)C(C)=CC[C@@H]2[C@H](C=C1CO)OC(=O)[C@@H]2C 2356431611 XKDIQABGHTWXMA-AFJPYQPYSA-N 324.373 1.116 0 1 DDAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@@]4(CCN3[C@H]1O)[C@@H](O)C2 2356436091 AFIBEINBHPDMJZ-QXPZSJPSSA-N 314.429 1.922 0 1 DDAF O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCCCc1ccccc1 64512867 MOFXBJCYHSUVQU-QPSCCSFWSA-N 303.358 1.614 0 1 DDAF COCCOc1cc(O)cc(S(=O)(=O)c2ccc(C)cc2)n1 40863769 LSCGDOBFMHTRRB-UHFFFAOYSA-N 323.370 1.954 0 1 DDAF O=C(N[C@H]1CN2CCC1CC2)c1cc(Cl)cn2ccnc12 203245524 GJKKYLAFWKQEDD-ZDUSSCGKSA-N 304.781 1.812 0 1 DDAF Nc1nc(C2CC2)nc2c1nnn2Cc1ccc2c(c1)OCCO2 84690419 BGRAWOOHWFEWJN-UHFFFAOYSA-N 324.344 1.500 0 1 DDAF Cc1cccc(CN2C[C@H]3OCCN(c4cnccn4)[C@@H]3C2)n1 299842915 KDHLNQMJTUZXQM-HZPDHXFCSA-N 311.389 1.270 0 1 DDAF Nc1cnc(-c2nc3c(Br)ncc(F)c3[nH]2)nc1 587252667 ICTVSWCUKDEAQI-UHFFFAOYSA-N 309.102 1.899 0 1 DDAF Oc1nc(O)c2ccc(-c3ccc(-n4cncn4)cc3)nc2n1 587559351 XYPHTFOHNREKMS-UHFFFAOYSA-N 306.285 1.684 0 1 DDAF Fc1cnc(Br)c2[nH]c(C[C@H]3COCCO3)nc12 586908494 BTNNEYVLMQOWMP-LURJTMIESA-N 316.130 1.817 0 1 DDAF CCOC(=O)N1CC[C@]2(C1)NCCc1c(C(=O)O)cccc12 963131247 MTAVQHHKHYIEQG-MRXNPFEDSA-N 304.346 1.588 0 1 DDAF Nc1nc(OC[C@@H]2COC3(CCCCC3)O2)c2nc[nH]c2n1 13475165 CEVROQJZAQUWDT-SECBINFHSA-N 305.338 1.390 0 1 DDAF CC[C@@H](C)[C@H](O)C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@@]1(C)CO1 14414834 PXZGUAVTZUPRMI-ZERZNISWSA-N 324.373 1.847 0 1 DDAF endogenous,in-man Cn1cc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)ccc2F)cn1 1857556158 JIQQUTLHGNCQEO-CYBMUJFWSA-N 313.336 1.511 0 1 DDAF N[C@@H](Cc1cc(Cl)ccc1CCP(=O)(O)O)C(=O)O 1535752 FTFFPRNJGSOAEQ-JTQLQIEISA-N 307.670 1.015 0 1 DDAF CCN1C[C@@H](O)CN(C(=O)c2ccc(SC)cc2)CC1=O 105850927 UWJCJBROJISDGT-GFCCVEGCSA-N 308.403 1.074 0 1 DDAF COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1C(=O)OC 27092101 XECKCLFJZMMRFW-JOYOIKCWSA-N 311.721 1.728 0 1 DDAF C[C@H]1CCC[C@@H](C)N1CCNc1n[n+]([O-])c2ccccc2[n+]1[O-] 101101212 LZBWORQSRVOFPG-BETUJISGSA-N 317.393 1.176 0 1 DDAF Cc1cccc2nc3c(O)n(CCN4CCNCC4)cnc-3c12 101633215 MRGCNYPEWMKMDZ-UHFFFAOYSA-N 311.389 1.455 0 1 DDAF COC(=O)c1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1 28098991 QQYOGYLHZFMAPH-MROQNXINSA-N 319.313 1.290 0 1 DDAF COCC1=C2C[C@]3(C)[C@H](C)CC[C@H](OC)[C@@]3(O)C[C@@H]2OC1=O 2356632968 VWYVYIKMLITSOS-GSANIGMUSA-N 310.390 1.831 0 1 DDAF COc1ccc2c(c1)OC[C@H]1Oc3cc(O)ccc3C(=O)[C@@]21O 15258055 CLKLDTHVJNABQP-NVXWUHKLSA-N 314.293 1.625 0 1 DDAF biogenic Nc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CCCCO1 84689803 REMXRXWOSHEMEB-ZCFIWIBFSA-N 302.260 1.391 0 1 DDAF C=CC(=O)N=c1cc(N=c2cc[nH][nH]2)nc(-c2ccccc2)[nH]1 473096111 YLMKDUHUYYITGE-UHFFFAOYSA-N 306.329 1.579 0 1 DDAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cncnc2[nH]1 587194133 MGEQDKPRNZYSBX-SNVBAGLBSA-N 320.397 1.870 0 1 DDAF CC(C)C[C@H](O)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586901539 RNVPMRGFSRZVGM-NSHDSACASA-N 311.407 1.893 0 1 DDAF Cc1c(Br)cc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1C 586889738 MQNQWKNXHWDEJT-KOLCDFICSA-N 315.167 1.329 0 1 DDAF CCO[C@@H]1C[C@@]2(NC[C@H]3CC(=O)N(C)c4cccc2c43)[C@H]1OC 963029183 POFJHMAXCGSLJI-XWGGXCHLSA-N 316.401 1.759 0 1 DDAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)NC1CCCCC1 5830098 XKUHTUSHTWEUBD-HMEQZMJYSA-N 316.401 1.633 0 1 DDAF CO[C@@H]1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1 13379002 IDTBQXSKCCAGNA-ZIAGYGMSSA-N 306.318 1.049 0 1 DDAF biogenic N=C(N)c1ccc2nc(C(=O)c3nc4ccccc4[nH]3)[nH]c2c1 14961125 BLCYCYHFLMGVPO-UHFFFAOYSA-N 304.313 1.954 0 1 DDAF CC(C)(C)C(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1 169321403 XKKRDYPJKAIRNM-UHFFFAOYSA-N 314.234 1.549 0 1 DDAF CCNC(=O)c1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cn1 167529661 ZOOKDJDSUUXTOD-UHFFFAOYSA-N 312.373 1.384 0 1 DDAF Cn1c(OCC(=O)c2ccccc2)nc(-c2ccncn2)cc1=O 205415138 QWAPOEXVTYKLGX-UHFFFAOYSA-N 322.324 1.499 0 1 DDAF CC1=N[C@@]2(O)c3ccccc3C(=O)[C@]2(O)/C1=C(\O)OCC(C)C 101749187 MNPKKIGNLYKCEL-IDGBWPAGSA-N 317.341 1.676 0 1 DDAF O=C(O)CCCCCNC(=O)C(=O)[C@H]1C(=O)Nc2ccccc21 101714371 GUDLQILZULCIHU-ZDUSSCGKSA-N 318.329 1.053 0 3 DDAF CO[C@H]1[C@H]2c3cc4c(cc3CCN3CCC[C@@]23C[C@H]1O)OCO4 2356764465 KJQLCOYWBFUGEH-BNEJOLLZSA-N 317.385 1.669 0 1 DDAF COc1cc(C[S@@](=O)c2nc3cccnc3s2)oc(=O)c1 49045663 ILIMWMDSJRDGKI-NRFANRHFSA-N 322.367 1.961 0 1 DDAF CS(=O)(=O)Nc1ccc(-c2nc3c(O)nncc3[nH]2)cc1 586950845 NYDNQXURIQTTJK-UHFFFAOYSA-N 305.319 1.097 0 1 DDAF COc1ccc([C@H](CC(=O)NCC(N)=O)c2ccccc2)cc1 14962348 BTAKIKCSVHBHEC-MRXNPFEDSA-N 312.369 1.819 0 1 DDAF CN1CCN(c2nc(-c3cccc(O)c3)nc3c2ncn3C)CC1 1857543574 OLFRDYOPLRORTP-UHFFFAOYSA-N 324.388 1.488 0 1 DDAF O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CC[C@H](O)[C@@H](O)C1 1857755371 ZSPORYZIHQFYFP-LOKFXGJOSA-N 315.291 1.673 0 1 DDAF O=c1oc(C=Cc2cccc(O)c2)cc2c1[C@H](O)C[C@@H](O)O2 2356399726 FUNLYCYTCODKLE-OCCSQVGLSA-N 302.282 1.650 0 1 DDAF CC(C)C[C@H](NC(=O)[C@H](C)[C@@H](N)Cc1ccccc1)C(=O)O 27420897 YBOXVEZCXQWYSX-SNPRPXQTSA-N 306.406 1.808 0 1 DDAF COc1cc(C=CCN[C@H](C(=O)O)[C@@H](C)[C@H](C)O)ccc1O 2356554780 XXYLZEKPQREHDD-PGUXBMHVSA-N 309.362 1.474 0 1 DDAF COc1cc(C(=O)N2CC[C@@]2(C)C(=O)O)cc(OC)c1OC 61906627 OWPZLPTXKOKDNK-HNNXBMFYSA-N 309.318 1.402 0 3 DDAF COc1cc2c(cc1O)[C]1C=c3cc(O)c(OC)cc3=CN1CC2 2356842473 FQKNAXWUAKPXLA-UHFFFAOYSA-N 324.356 1.085 0 1 DDAF CCCNC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@H]1CNC(C)=O 95895294 ZTAAKBLSOSODMQ-OAGGEKHMSA-N 319.405 1.071 0 1 DDAF COc1ccc(Cn2cnc3c2C(=O)NC[C@@H](OC)N3)cc1 96917328 LEMAXPOATZAZHK-GFCCVEGCSA-N 302.334 1.068 0 1 DDAF Cc1c(Oc2cnccn2)cc2c(c1C)[C@@H](CC(=O)O)OB2O 263620765 MTHDAYXINWUJNY-GFCCVEGCSA-N 314.106 1.119 0 1 DDAF in-vitro Fc1ccc(CN2C[C@H]3OCCN(C[C@@H]4CCCO4)[C@@H]3C2)cc1 299843251 PALNWLICXHTRDF-RCCFBDPRSA-N 320.408 1.890 0 1 DDAF CC[C@H]1CNC(=O)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442486 YFOKPVCBYDXPEA-GSDQYQHOSA-N 301.342 1.728 0 1 DDAF CCOC(=O)Cc1ccc2nc([C@H]3C[C@@H]3C(=O)NC)[nH]c2c1 587235662 PLMCFMGIQIKLMW-QWRGUYRKSA-N 301.346 1.518 0 1 DDAF COC(=O)c1n[nH]cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587396884 QRCQDPZGLHVWHU-LBPRGKRZSA-N 301.302 1.793 0 1 DDAF COC1(OC)CCOC[C@]12NCCc1nc3ccccn3c12 962988439 YQDWCSHGWXHMBU-OAHLLOKOSA-N 303.362 1.085 0 1 DDAF Cc1cc2c(s1)=C1C(=C(O)C(=O)O[C@H]1/C=C/C=C/CCO)C=2 150164865 RYITUELVDVMRLK-ZRIVGHHVSA-N 316.378 1.234 0 1 DDAF Nc1ncnc2c1ncn2C[C@@H](O)COc1ccc(Cl)cc1 1442675 QDKSGMFQBBGRGA-SNVBAGLBSA-N 319.752 1.502 0 1 DDAF NC(=O)c1cnc2c(NC3CC3)cc(=Nc3ccccc3)[nH]n12 1857771340 QZGWYLPGPJWINC-UHFFFAOYSA-N 308.345 1.568 0 1 DDAF COCCCNC(=O)Cn1ncc2c3ccccc3nc-2c1O 103536182 ZKBVNUJBWSMYJX-UHFFFAOYSA-N 314.345 1.394 0 1 DDAF CN1C[C@H]2CC[C@@H]1C[C@@H]2OC(=O)n1c(=O)[nH]c2ccccc21 26185107 CNSLUQQNSJGBTG-GYSYKLTISA-N 301.346 1.797 0 1 DDAF CC(C)N[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(C(C)(C)C)n1 2356559195 ZYGJKUDSWYNBQG-FPCVCCKLSA-N 321.465 1.673 0 1 DDAF O=C1C[C@H](CCCO)C[C@@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@H]34 2356644279 ZIBRTXBMYMKFAE-XLKGFZLASA-N 306.450 1.870 0 1 DDAF O=C1N(c2ccccc2)C[C@@H]2CN(C3CCOCC3)CCN12 2356660585 IJAPMLOONBZWAK-INIZCTEOSA-N 301.390 1.792 0 1 DDAF O[C@H]1[C@H](n2cnc3ccccc32)[C@H]2OC[C@@H](O2)[C@@H]1NC1CCC1 2356679651 ZCWXWIYOHUBBEO-HMDCTGQHSA-N 315.373 1.204 0 1 DDAF CO[C@@H]1[C@H](OC)CC=C([C@@H]2CO[C@@H]3CC(O)=CC[C@@H]3C2)[C@H]1O 2356840273 MPOHTNLNNCOZFP-BHVDGXMASA-N 310.390 1.964 0 1 DDAF CC(C)N1C(=O)[C@H]2CN(C(=O)c3cccc(F)c3)CCN2C1=O 3838729 LZFKESKDDMFPGR-CYBMUJFWSA-N 319.336 1.323 0 1 DDAF biogenic Oc1ncnc2c(CN3CCN(c4ccccn4)CC3)nccc12 653726486 OZSPRKVPRFIHQC-UHFFFAOYSA-N 322.372 1.448 0 1 DDAF CNC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C)cccc1C2=O 13605995 TZBSFNIORSDWDR-UHFFFAOYSA-N 315.350 1.732 0 1 DDAF O=C(CN1CCC[C@H]1C(=O)N1CC[C@@H](F)C1)N1CCCCC1 169697085 XALGUEWIKOCUNL-KGLIPLIRSA-N 311.401 1.034 0 1 DDAF Cc1[nH]c2ccccc2c1CC(=O)OCC(=O)Nc1cncnc1 1857645907 ZEORIUISFWUWSW-UHFFFAOYSA-N 324.340 1.991 0 1 DDAF CC(=O)O[C@H]1C[C@H]2O[C@H]3[C@H]4C[C@@]2(O)[C@@]1(C)[C@@]3(C)CC[C@]4(C)O 2356325580 PXRRKVRLSYWVFF-SDEHUREGSA-N 310.390 1.398 0 1 DDAF Cn1c(O)c([C@](C)(NN)Nc2ccccc2)c(=O)c2ccccc21 19168854 VECYANKKTTVRKY-SFHVURJKSA-N 324.384 1.992 0 1 DDAF biogenic CCc1nc(C(=O)N2CCC[C@@H](C(=O)OCCN)C2)cs1 82069509 CXAXQFFYWWAMOM-SNVBAGLBSA-N 311.407 1.060 0 1 DDAF CC(C)Cc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO 84671338 HNXQEEDHFSWJOE-UHFFFAOYSA-N 321.373 1.434 0 1 DDAF NS(=O)(=O)c1cccc(C(=O)CSc2ncccn2)c1 95920725 BWAZRCOFUQSGBG-UHFFFAOYSA-N 309.372 1.099 0 1 DDAF in-vitro O=C1[C@H]2CCCC[C@@H]2C(=O)N1n1c(-c2ccccc2)n[nH]c1=O 95549906 VDFUFYHSFSWOLQ-RYUDHWBXSA-N 312.329 1.050 0 1 DDAF c1cnn(CCCO[C@H]2CC[C@H]3[C@@H]2OCCN3CC2CC2)c1 299843390 QZGKZIDIKZMWLJ-ULQDDVLXSA-N 305.422 1.932 0 1 DDAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2c(N)ncnc2[nH]1 587038997 DEGZTTSJYIQMGY-ZETCQYMHSA-N 322.394 1.918 0 1 DDAF CC1(C)CN(c2cncc(N3CCC4(CC3)CNC(=O)C4)n2)C1 1772629525 XQBNNOFAFYZWBB-UHFFFAOYSA-N 315.421 1.429 0 1 DDAF CC(=O)Oc1cc2oc(=O)ccc2cc1C[C@@H](O)C(C)(C)O 14650332 OPRXCJBCJIGNPA-CQSZACIVSA-N 306.314 1.393 0 1 DDAF biogenic,in-vitro COc1ccccc1CCN1[C@@H]2[C@@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@]1(O)[C@H]6[C@@H]52 169291845 PSBBAGWMKGXQRW-ZCLORDDRSA-N 309.409 1.998 0 1 DDAF COc1cc(C[C@@H](O)COCc2ccccc2)nc(OC)n1 169353945 PWUJUAWLTYUJIT-CQSZACIVSA-N 304.346 1.614 0 1 DDAF O=C(O)CSc1n[nH]c(-c2ccccc2N2CCOCC2)n1 205430352 WWNWBIFMRORTRL-UHFFFAOYSA-N 320.374 1.485 0 1 DDAF CCC(CC)O[C@@H]1C=C(C(=O)NC2CC2)C[C@H](N)[C@H]1NC(C)=O 1857649586 OJBXZYFUBSPTMB-ARFHVFGLSA-N 323.437 1.001 0 1 DDAF N=C(N)NC(=N)N1CCN(c2cccc(C(F)(F)F)c2)CC1 317143399 OXYQCFFZYQMSJY-UHFFFAOYSA-N 314.315 1.245 0 1 DDAF CCNc1nc(N)nc(Sc2ccc(C(=O)OC)cc2)n1 205646 ZVPGXTMZFZGFEU-UHFFFAOYSA-N 305.363 1.823 0 1 DDAF CO[C@@H]1C=CC2=CCN3C(=O)Cc4cc5c(cc4[C@]23C1)OCO5 2356414571 ZOMCRJXCTCOYFV-ACJLOTCBSA-N 311.337 1.910 0 1 DDAF CCCCCCC1=NOC[C@]1(C)C(=O)NCCOCCO 4213611 LHVNYXIVADUJPS-HNNXBMFYSA-N 300.399 1.474 0 1 DDAF O=C(c1ccco1)c1c(C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-] 28861797 GEEDPTKNQZYVOW-UHFFFAOYSA-N 324.214 1.949 0 1 DDAF CCNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12 27651880 XAGJFEPHEBFEFE-UHFFFAOYSA-N 309.329 1.735 0 1 DDAF CCOC(=O)[C@]1(O)C[C@H](OSC)[C@H]2OC(C)(C)O[C@@H]2C1 2356620729 DBCXYJMSCSFPCV-KEPMVKOISA-N 306.380 1.258 0 1 DDAF Cc1nc2ncnn2c2c1CCN2[C@H](C)[C@H](O)c1ccccc1 28016249 FZCXAHKAYXMLKZ-DOMZBBRYSA-N 309.373 1.917 0 1 DDAF CC1=CCC[C@](C)(O)[C@H](C)OC(=O)CC[C@](C)(O)C=C[C@@H]1O 2356796104 MUWUHHNJVZRDKQ-DIECFANBSA-N 312.406 1.858 0 1 DDAF O=c1[nH]nc2cc(CNCCO)c3ccc(-c4ccc[nH]4)cc3n12 84603107 ISEPBKWNVGNJKF-UHFFFAOYSA-N 323.356 1.253 0 1 DDAF COc1cc2c(cc1OC[C@@H](O)CN(C)C)C(=O)[C@H](C)OC2 96908382 WTGRPMDKLXBYBZ-JQWIXIFHSA-N 309.362 1.098 0 1 DDAF CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@H]3CC(C)(C)[C@H]3[C@@H]3O[C@H]1[C@@H](C)[C@@]32O 238775545 FCGDFATZPYTRDQ-XNFRXFTFSA-N 308.374 1.318 0 1 DDAF CN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CC1 95556321 XKFQALLYZONIMQ-OAHLLOKOSA-N 308.332 1.538 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(F)cc1)(C(O)O)O2 587383616 CWLWHLPMJRAHFG-QGZVFWFLSA-N 317.316 1.888 0 1 DDAF O=C(O)[C@H](O)[C@H](O)c1nc2ccc(SC(F)(F)F)cc2[nH]1 586893641 WEPUWSGAUNQXRR-JGVFFNPUSA-N 322.264 1.654 0 1 DDAF CS(=O)(=O)c1sc(C(N)=O)c2c1-c1sncc1CC2 584648883 RZQHYFZZENKDST-UHFFFAOYSA-N 314.413 1.473 0 1 DDAF COc1ccc(OC)c(-c2cc(C(=O)N3CCOCC3)no2)c1 3908346 OSFVMCCUSVCQRH-UHFFFAOYSA-N 318.329 1.831 0 3 DDAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccn1 4058416 UHGLPQCRVSPWKI-HGSJOUDDSA-N 311.341 1.217 0 1 DDAF CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)O)nnc12 4193363 OZVCVJPWTFUNTA-UHFFFAOYSA-N 314.345 1.717 0 3 DDAF O=C1NC(=O)N(c2ccccc2)C(=O)[C@@H]1CC1CCC(O)CC1 103235093 ICJYATGMDMWLGF-UXUKBGGZSA-N 316.357 1.827 0 1 DDAF CCOC(=O)CNC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12 27558441 GJHGPQKCPNBBKO-UHFFFAOYSA-N 308.721 1.683 0 1 DDAF Nc1ncc([C@H]2C[C@H]3CC[C@@H]2N3)cc1I 27525095 FUKKHCVWQVFMPA-MRTMQBJTSA-N 315.158 1.876 0 1 DDAF Cc1nc2ccccc2c(=O)n1NS(=O)(=O)c1ccccc1 136280878 GNESYOWNNIXWID-UHFFFAOYSA-N 315.354 1.637 0 1 DDAF O=C(Nc1cnn(S(=O)(=O)c2ccoc2)c1)c1ccccn1 198778509 ABHSUZKOMKPXQF-UHFFFAOYSA-N 318.314 1.360 0 1 DDAF CN(Cc1ccccc1)c1cnn(C[C@H]2COCCO2)c(=O)c1 95360275 GNBVBFQUJRJAOJ-INIZCTEOSA-N 315.373 1.295 0 1 DDAF COC(=O)N[C@@H]1CC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1 96271463 MAOJWRIAIOAPKQ-RKDXNWHRSA-N 300.322 1.757 0 1 DDAF CC1=C[C@]2(C)O[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]2N=C1 253740238 UQCHPDGGNVMHGD-AFIMGQEJSA-N 310.353 1.728 0 1 DDAF O=C1CCc2cc3nc([C@H](O)C4CCOCC4)[nH]c3cc2N1 586915525 FMUZHEULSSPFEE-OAHLLOKOSA-N 301.346 1.908 0 1 DDAF O=c1c(-c2ccc3c(O)nc(O)nc3n2)c[nH]c2ccccc12 587554745 KCGYBXUCQUAJCC-UHFFFAOYSA-N 306.281 1.945 0 1 DDAF COC(=O)c1ccc(-n2c(O)ccc2O)c(O[C@H]2CCOC2)c1 587925506 JAQXJEXPTMVWID-NSHDSACASA-N 319.313 1.843 0 1 DDAF N[C@H](CN1CCN(C(=O)[C@@H]2CCCO2)CC1)c1ccc(F)cc1 198335463 RBEIIFQOKOPRHP-CVEARBPZSA-N 321.396 1.149 0 1 DDAF Cc1cc(Cl)cc(-c2[nH]c(=O)[nH]c2O)c1S(C)(=O)=O 169712826 RQWXNNMDGLUIPK-UHFFFAOYSA-N 302.739 1.441 0 1 DDAF COC(=O)CC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OC 491991488 OBFQSQWAPPBSJA-FROQITRMSA-N 305.330 1.311 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCC[C@H]12 4908 SPLVKFAWAJHAKR-CHWSQXEVSA-N 309.797 1.897 0 1 DDAF COC(=O)C1=CN=C[C@@H](C(=O)OC)[C@@H]1c1cccc(OC)c1 4681608 ZZJIVDRIXMCFAO-OCCSQVGLSA-N 303.314 1.709 0 1 DDAF CC(C)N1C[C@H]2COCCN2C2(CN(C(=O)C(C)(C)C)C2)C1 2356288379 CDKVEDZCDXTEFU-AWEZNQCLSA-N 309.454 1.038 0 1 DDAF CO[C@H]1C(=O)N2c3c(c[nH]c3-c3ccccc3)CS(=O)(=O)[C@H]12 27750512 WLAADSUZCHBIIG-DZGCQCFKSA-N 318.354 1.298 0 1 DDAF CNc1nc(Cl)c(Br)c(N2CCN(C)CC2)n1 29232081 OYOSJFZROULYPV-UHFFFAOYSA-N 320.622 1.686 0 1 DDAF CN1C(=O)[C@H]2C[C@@H](CN2C2CCOCC2)Oc2ccccc21 2356299050 TURFQZRDLRWULT-DZGCQCFKSA-N 302.374 1.664 0 1 DDAF COC(=O)CC[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C(=O)O 28264384 BUQIHBAGMSTXKR-ZWNOBZJWSA-N 305.330 1.618 0 1 DDAF CC1=C[C@H](O)N(CCCCNC(=O)C=Cc2ccccc2)C1=O 2356489554 BJWYJZGECNLLCG-KRWDZBQOSA-N 314.385 1.703 0 1 DDAF NC(=O)N[C@H]1c2ccccc2C(=O)N2Cc3ccccc3C(=O)N12 2356638820 SAXXACXIDSTLEM-CQSZACIVSA-N 322.324 1.380 0 1 DDAF CCN(CC)C(=O)C[C@H]1CCNC[C@@H]1Cc1cc(C(C)=O)on1 2356836967 LFPVQTCRGYCIAD-KGLIPLIRSA-N 321.421 1.904 0 1 DDAF OCCCCNc1nc(NCCCCO)c2cccnc2n1 72184040 MCVMYHRLAOFMSZ-UHFFFAOYSA-N 305.382 1.394 0 1 DDAF CCCCNC(=O)[C@@]1(C)CCC(=O)N1CCCn1ccnc1 199398224 WHJMBERYEMQGBC-MRXNPFEDSA-N 306.410 1.571 0 3 DDAF COc1cccc(CNS(=O)(=O)c2cccc(C(=N)N)c2)c1 95564953 MWPWLCXBNFQOLE-UHFFFAOYSA-N 319.386 1.458 0 1 DDAF CN1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)C3CCOCC3)C[C@@H]21 95894021 ALCUYDXYJZFCRI-GVDBMIGSSA-N 316.401 1.218 0 1 DDAF CCOC(=O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1 95585141 CKTQOKVHYJKNMZ-UHFFFAOYSA-N 321.314 1.137 0 1 DDAF O=C(NC[C@H]1CC[C@H]2[C@H](CN2Cc2cccnc2)O1)C1CC1 95797621 QXSOSCOWHZPXSX-PMPSAXMXSA-N 301.390 1.340 0 1 DDAF O=C(CN1C(=O)N[C@H]2CCS[C@@H]2C1=O)Nc1ccc(F)cc1 618016363 QOPAEEWNCGRLFZ-JQWIXIFHSA-N 323.349 1.190 0 1 DDAF COc1cc2c3c(c1)O[C@](c1cccs1)(C(O)O)[C@@H](C2)C3=O 587449771 HDQXPCBQDFYXOB-MGPLVRAMSA-N 318.350 1.710 0 1 DDAF COc1cncc(N)c1-c1nc2cc(C(=O)N(C)C)ccc2[nH]1 587254907 YDONMPGIPWBLFT-UHFFFAOYSA-N 311.345 1.918 0 1 DDAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cnccc2[nH]1 587229517 BJEFXTBUFCXMMH-RYUDHWBXSA-N 302.378 1.994 0 1 DDAF CS(=O)(=O)c1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1 586888791 CWKIGBDENVYGIP-AWEZNQCLSA-N 318.354 1.754 0 1 DDAF CN(C)CCOc1ccc2nc(/C=C/S(C)(=O)=O)[nH]c2c1 586928149 YJPVKMZLTJHNGC-RMKNXTFCSA-N 309.391 1.519 0 1 DDAF Cc1nc(N)ncc1[C@@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963014750 AGIQIUOVOOAPJI-ZMZPIMSZSA-N 323.400 1.684 0 1 DDAF CC1(C)O[C@H]2CN(C(=O)OCc3ccccc3)[C@@H](CO)[C@@H]2O1 5844949 BAKQOXPWCAOVAA-IHRRRGAJSA-N 307.346 1.520 0 1 DDAF N=c1[nH]c(=N)c2[nH]c(=Nc3cc(F)c(F)c(F)c3)ccc2[nH]1 1857582992 JRPWTASLGZCEKZ-UHFFFAOYSA-N 306.251 1.433 0 1 DDAF Cn1cc(-c2cccc(COc3cc(=N)[nH]c4[nH]nnc34)c2)cn1 1857618787 QFIVJVOKCGWBHN-UHFFFAOYSA-N 321.344 1.745 0 1 DDAF CC(C)CN[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(C2CC2)n1 2356288479 FBEAGBDLZTWLPJ-TWMKSMIVSA-N 319.449 1.500 0 1 DDAF COc1ccc(OC)c(NS(=O)(=O)[C@H]2CCCC[C@@H]2O)c1 103205654 WGLFIGPCEVWLQD-JSGCOSHPSA-N 315.391 1.749 0 1 DDAF O=C1NC(=O)N(c2ccccc2)C(=O)[C@H]1CC1CCC(O)CC1 103235095 ICJYATGMDMWLGF-UBHUBRDASA-N 316.357 1.827 0 1 DDAF N[C@@]1(C(=O)O)[C@@H](C(=O)O)[C@H]2C[C@@H](CCc3ccccc3O)[C@H]1C2 101367329 FWUNTKQFZZYEMN-CXCJMXGLSA-N 319.357 1.464 0 1 DDAF CC(=O)SC[C@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O 27319822 WOZSBKHGDQIXPZ-ZANVPECISA-N 307.371 1.945 0 1 DDAF O=C1N=C(O)/C(=C/c2cc(I)c[nH]2)N1 64560759 BXXFGJGTUQXSBG-KXFIGUGUSA-N 303.059 1.640 0 1 DDAF COC(C)(C)[C@H](O)COc1c2c(cc3oc(=O)ccc13)OCO2 45356218 RGLFROJYUPHTDX-GFCCVEGCSA-N 322.313 1.686 0 1 DDAF CC(C)C[C@H](NC(=O)N[C@H](C(=O)O)c1cccc(O)c1)C(=O)O 45367381 FBWCLPCRWPTHLF-RYUDHWBXSA-N 324.333 1.316 0 1 DDAF Nc1nc(Cc2ccccc2)nc2c1nnn2C[C@@H]1CCCCO1 84688758 KSCRGBNIAQFFGZ-ZDUSSCGKSA-N 324.388 1.963 0 1 DDAF C/C=C/CN1CC[C@@H](N2CCN(c3ccccc3)CC2)[C@H](O)C1 40564688 FVOLCMQKJLGHRD-CJIROOEOSA-N 315.461 1.820 0 1 DDAF COCCN1C(=O)c2ccccc2[C@H]1c1nnnn1C(C)C 199225326 HOHSGNBZMSINHB-ZDUSSCGKSA-N 301.350 1.446 0 3 DDAF CCNC(=O)/N=c1/[nH]c2ccc(C(=O)Nc3ccncc3)cc2[nH]1 95604700 RWDWSDNQLQMIMI-UHFFFAOYSA-N 324.344 1.774 0 1 DDAF Cc1cccc(CN2CC[C@@H]3[C@@H]2CCN3C(=O)c2ccno2)n1 96184752 RTIJNBONCFRWIB-LSDHHAIUSA-N 312.373 1.867 0 1 DDAF CC[C@H](C)[C@H](NC)C(=O)N[C@@H](CC[C@H]1C=C[C@@H](N)C=C1)C(=O)O 238731753 ATAHFPOIIFBWFN-YTFOTSKYSA-N 323.437 1.040 0 1 DDAF Cc1cc(=Nc2cc([C@H](C)O)cc([C@H](C)O)c2)nc(N)n1C 377838556 QNQYVCHCPNDLAT-QWRGUYRKSA-N 302.378 1.650 0 1 DDAF NS(=O)(=O)c1c[nH]c(-c2nc3c(F)c(F)c(F)cc3[nH]2)c1 586930295 QAXSZJBSCFKHFW-UHFFFAOYSA-N 316.264 1.623 0 1 DDAF CCn1cc(Br)c(Cc2nc3ncc[nH]c-3n2)n1 587000417 NITKCWBJQSNGSE-UHFFFAOYSA-N 307.155 1.874 0 1 DDAF COC(=O)[C@@](C)(O)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441150 CYPBRYJOCQFQNO-GTTSAUCSSA-N 306.314 1.125 0 1 DDAF CN1CCN(c2ccc3[nH]c(/C=C/C=C\C(=O)O)nc3c2)CC1 587967377 HOVRAWCPHADLFZ-HZDAAVBUSA-N 312.373 1.969 0 1 DDAF 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1.420 0 1 DDAF CCc1cc(O)nc(SCc2nc3c(N)ccnc3[nH]2)n1 586966268 DATHNDRGTYXKLV-UHFFFAOYSA-N 302.363 1.890 0 1 DDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c(C)nccc2[nH]1 586946179 SYTXMCWUMQSQLX-UHFFFAOYSA-N 320.374 1.884 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(CO)cc2[nH]1 587202518 DTXYPINMRJBXNV-ZDUSSCGKSA-N 318.377 1.134 0 1 DDAF COc1cc2c3c(c1)O[C@@H](c1cc(O)nc(S)n1)[C@@H](C2)C3=O 587451653 LBVYGYNOENIBBJ-RMLUDKJBSA-N 316.338 1.968 0 1 DDAF CC[C@H]1OCCC[C@@H]1c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586909467 FBMWHPSWUAHGAW-GXFFZTMASA-N 309.391 1.883 0 1 DDAF [O-][n+]1ccccc1SCc1nc2c(S)nc(S)nc2[nH]1 586968270 AZWULLQIEYKDMU-UHFFFAOYSA-N 323.428 1.856 0 1 DDAF O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Oc1ccccc1 169304199 ROUFGCVCZAEZFE-ATZWAVOESA-N 323.348 1.645 0 1 DDAF CCN(C[C@@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)C1CC1 169327349 SHWZEULXMOPRCA-CQSZACIVSA-N 314.407 1.281 0 1 DDAF CC(C)=CCC(=O)N=c1ccn([C@H]2CC[C@H](O)[C@@H](C)O2)c(O)n1 1857593818 VKIZUBUJNUDRII-TYNCELHUSA-N 321.377 1.431 0 1 DDAF C[C@@H]1O[C@H](OCCCCCCC=CC(=O)O)[C@H](O)C[C@@H]1O 2356433254 CYRZSEWKKCHVSI-XPCVCDNBSA-N 302.367 1.451 0 1 DDAF Cc1ncc2c(c1-c1noc(C3CN(C(C)C)C3)n1)CCNC2 20137547 MGARWFYYQDNPTP-UHFFFAOYSA-N 313.405 1.893 0 1 DDAF CC(C)NC[C@@H](O)COc1ccc(OCCn2nccn2)cc1 27557580 PNUOGBFNOQHWPC-CQSZACIVSA-N 320.393 1.095 0 1 DDAF CO[C@@H]1c2c(O)cc(C)c(O)c2C(=O)[C@@H]2C[C@H](O)C[C@H](O)[C@H]12 2356335070 SLTQXDDQAOXVOE-RDIUDHDQSA-N 308.330 1.038 0 1 DDAF CC[C@H](C)[C@H](CO)NCCCn1cnc2c(SC)ncnc21 61922451 ATORMWDCUPBCAS-RYUDHWBXSA-N 323.466 1.935 0 3 DDAF CC(C)(C)CN[C@@H]1CO[C@H](CNC(=O)CC(C)(C)C)[C@@H]1O 2356603964 MMRYJGVLEIXPCJ-YRGRVCCFSA-N 300.443 1.303 0 1 DDAF c1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1 114086839 SJLWITKKKDXWHU-KRWDZBQOSA-N 309.373 1.892 0 1 DDAF NC(=O)c1n[nH]nc1-n1c(=O)[nH]c2cc(-c3ccccc3)ccc21 36462651 KEAIYNFTQKZNHO-UHFFFAOYSA-N 320.312 1.203 0 1 DDAF COc1ccc(-c2csc(NC(=O)C(=O)O)n2)c(OC)c1 39415209 CHYRFUXYNFKSLI-UHFFFAOYSA-N 308.315 1.850 0 1 DDAF O=C(c1cnn2c1nc(O)c1ccccc12)N1CCCNCC1 43121589 WCXUADZVVMCNEK-UHFFFAOYSA-N 311.345 1.024 0 1 DDAF CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3C)C1 82195989 LACRRCHTDPYIQP-UHFFFAOYSA-N 312.329 1.426 0 1 DDAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cnnc(O)c3[nH]1)C2 587247795 YXQDLTFUYHOMAH-INIZCTEOSA-N 311.345 1.410 0 1 DDAF Cc1cncc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc12 586929951 JURIEUCUIKVZAO-UHFFFAOYSA-N 302.359 1.722 0 1 DDAF CC(=O)O[C@@H]1C=C[C@@]2(CO1)NCCc1c(C(=O)O)cccc12 963130983 LYLGWMJNINWCLU-ZBFHGGJFSA-N 303.314 1.201 0 1 DDAF OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 13794255 SWPMHDQTQVIBCI-UHFFFAOYSA-N 314.389 1.380 0 1 DDAF O=C(O)c1cc(CCn2cnc3c2NC=NC[C@@H]3O)ccc1F 13807615 NOOSDRJNHUERME-LBPRGKRZSA-N 318.308 1.450 0 1 DDAF COc1ccccc1CNc1nc2nc3c(c(O)n2n1)CCC3 16973354 AEWZHMKKWXECDK-UHFFFAOYSA-N 311.345 1.939 0 1 DDAF CCOC(=O)C[C@H]1Oc2ccc(C(=O)OCC)cc2NC1=O 35086619 BMZLJXUJAWRGAL-GFCCVEGCSA-N 307.302 1.516 0 1 DDAF Cn1ccnc1CN1CCOC[C@@H]1c1ncc(-c2cccnc2)[nH]1 2356453080 NBIHDILVKPJATQ-OAHLLOKOSA-N 324.388 1.779 0 1 DDAF N=C(N)c1ccc(-c2cc(-c3cccc(C(=N)N)c3)on2)nc1 103228054 HXUWVONCDXUTBL-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF COc1cc2c(cc1O)[C@H]1C=c3ccc4c(c3=CN1CC2)OCO4 2356846302 OMOOWHAKZMCEBY-OAHLLOKOSA-N 323.348 1.261 0 1 DDAF N=c1ccc(CNc2nccc(=Nc3cc(C4CC4)[nH]n3)[nH]2)c[nH]1 473168233 LBCUDZVMIGSKCJ-UHFFFAOYSA-N 322.376 1.662 0 1 DDAF NCc1ccc(C(=O)OCOC(=O)[C@H]2CC[C@H](CN)CC2)cc1 299845901 LCMZWVRDCHDOPH-CTYIDZIISA-N 320.389 1.568 0 1 DDAF COc1cccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1O 587785503 BNEPKWLWQUUEKZ-UHFFFAOYSA-N 319.342 1.592 0 1 DDAF Cc1ccc2c(ccc3nc([C@@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)[nH]c32)n1 587970962 PLOQZPNZJZTQTM-ZSBIGDGJSA-N 311.297 1.918 0 1 DDAF COC(=O)C[C@]1(C(OC)OC)CC(=O)c2cc(C)cc(N)c2O1 587401095 QBHKHGZSQADETN-INIZCTEOSA-N 323.345 1.463 0 1 DDAF Oc1ccc(O)n1-c1nn(-c2ncccn2)cc1Br 587938833 CPVVMWZUNZULNF-UHFFFAOYSA-N 322.122 1.627 0 1 DDAF CCCc1c(O)ccc2c1O[C@]1(COC[C@H]1C(=O)OC)CC2=O 587493258 UFUNNYUGRBSQBH-SJCJKPOMSA-N 320.341 1.868 0 1 DDAF COC(=O)[C@]1(C)CN(C)CC[C@]12NCCc1c(C)ccnc12 963071397 RREIAUJGCIHDPW-DLBZAZTESA-N 303.406 1.246 0 1 DDAF CCOC(=O)C[C@@]1(COC)NCCc2c(C(=O)O)cccc21 963124981 RNJPYSJWWYMZDC-INIZCTEOSA-N 307.346 1.325 0 1 DDAF O=[S@](CCNC[C@H](O)COc1ccccc1)c1ccccc1 169345702 LQPGNTVTIGBWIQ-OYHNWAKOSA-N 319.426 1.824 0 1 DDAF O=c1[nH]c(-c2ccccc2)cn2c(=O)n(-c3ccccc3O)nc12 1772586277 NXOYRAILBPKDAN-UHFFFAOYSA-N 320.308 1.546 0 1 DDAF CCCCNc1nc(N)nc(C)c1CCCN1CCN(C)CC1 1772619681 VNAJANSTXHVJPX-UHFFFAOYSA-N 320.485 1.759 0 1 DDAF NC(=O)NN=C1CC[C@H](OCc2ccccc2)C[C@H]1CC(=O)O 5464986 FXTAMIBWOKATPF-STQMWFEESA-N 319.361 1.871 0 3 DDAF O=P(O)(O)C(NC1CCCCCCC1)P(=O)(O)O 5840798 YLTFIVZSTCIQHV-UHFFFAOYSA-N 301.216 1.328 0 1 DDAF COCC[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 13650131 VJIQZKDSQDPTKI-SJLPKXTDSA-N 319.401 1.548 0 1 DDAF C[C@H]1CC[C@H](n2cnc(C[C@H](C(=O)O)N3CC[C@H](N)C3)c2)CC1 169698769 VWNRFOAGDPZBET-WMHQRMGPSA-N 320.437 1.663 0 1 DDAF COC1CCC2(CC1)Oc1ccccc1[C@]21N=C(N)N(C)C1=O 205935930 VGEHYDLIIQFDNT-ATVIMWCOSA-N 315.373 1.389 0 1 DDAF O=C(N[C@H]1CCNC1=O)c1cnc2cc(OC(F)F)ccc2c1 1857543430 FSYRJALOHUHVHB-NSHDSACASA-N 321.283 1.455 0 1 DDAF COc1ccc(CNC(=O)[C@H]2CCC(=O)N2C(C)C)c(OC)c1 219135 OACXGMBPLRQKEI-CQSZACIVSA-N 320.389 1.719 0 3 DDAF CC[C@@H](O)CNC(=O)[C@@]1(C)CON=C1c1cccc(Cl)c1 772040 UDXZCURQHGELCY-DOMZBBRYSA-N 310.781 1.968 0 1 DDAF Cc1ccc(C)c(COCCOCn2ccc(N)nc2=O)c1 1861488 SAVJATQOMYEVNA-UHFFFAOYSA-N 303.362 1.633 0 1 DDAF Cc1n[nH]c(SCc2cc(=O)n3nc(C(C)C)sc3n2)n1 7007161 XSCOWEBXWBXMHY-UHFFFAOYSA-N 322.419 1.993 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@@]23C(=O)[C@H](C)[C@H]1[C@]2(C)[C@@H](C)CC[C@@H]3O 2356439528 UKUYLOHEMULLIM-BNSXKRHDSA-N 310.390 1.301 0 1 DDAF CC(=O)O[C@@H]1CC[C@@]2(O)C[C@@]1(C)CC[C@@H]1[C@H](C)C(=O)O[C@@H]1C2=O 2356743547 KNDNWCLWDXDPBC-RMYXOGGASA-N 324.373 1.380 0 1 DDAF C[C@@H](O)CNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1 61921818 QZJFXXCWQUYDDF-MRVPVSSYSA-N 322.752 1.426 0 3 DDAF CN1CCN(C(=O)CCCCc2ccc3c(c2)OCO3)CC1 39046986 CSHXRRXPDIERTP-UHFFFAOYSA-N 304.390 1.902 0 1 DDAF COC(=O)c1ccnc2[nH]c(-c3c(N)cccc3C(=O)O)nc12 587251043 WVXWNIUPBFGWKH-UHFFFAOYSA-N 312.285 1.692 0 1 DDAF COC(=O)c1cc2[nH]c(C[C@@H]3COCCO3)nc2cc1OC 586909966 KTCVAKIPPVHUKE-SECBINFHSA-N 306.318 1.316 0 1 DDAF COc1ccccc1NC(=O)[C@H]1CN(c2ccccc2)C(=O)C1=O 169344694 NFHOMGQQOKFSRC-ZDUSSCGKSA-N 324.336 1.866 0 1 DDAF CCOC(=O)Cn1c(=O)n(C2CCCC2)c(=O)c2ccccc21 2498529 VRPPTTPHXRRAOW-UHFFFAOYSA-N 316.357 1.841 0 3 DDAF COc1cc(O)c2c(c1)OC[C@](O)(Cc1ccc(O)cc1)C2=O 2356336778 MYJSUEBYZUYQNB-QGZVFWFLSA-N 316.309 1.655 0 1 DDAF CC1=NNC(=O)[C@@H]1[C@H](CC(=O)c1c[nH]c2ccccc12)C(=O)O 102951456 BORNQLUXTUACCC-HZMBPMFUSA-N 313.313 1.563 0 1 DDAF CCOC(=O)NC[C@@H](c1nnn[nH]1)c1c[nH]c2ccccc12 27856420 VQVJJYRRKBJXTQ-LLVKDONJSA-N 300.322 1.559 0 1 DDAF O=C1N[C@@H](Cc2cccc(C(F)(F)F)c2)C(=O)N1CCO 27523713 ZMSCPLQOZQSZDI-JTQLQIEISA-N 302.252 1.161 0 1 DDAF CCN1c2nc(-c3ccccc3)c(C)nc2C(N)=NS1(=O)=O 29410070 INSPVWZQXUHDRF-UHFFFAOYSA-N 317.374 1.242 0 1 DDAF COc1ccc([C@H]2C[C@]23NC(=O)N(C)C3=O)c(OC)c1OC 64485695 MAEQGCMJHNGRNT-PSLIRLAXSA-N 306.318 1.120 0 1 DDAF COC1=C2c3cc4c(cc3CCN3CCC[C@@]23C[C@@H]1O)OCO4 14558303 PQWZXENVZQJUKV-SCLBCKFNSA-N 315.369 1.928 0 1 DDAF biogenic O=C(N[C@H]1CCCCNC1=O)c1coc(-c2cccs2)n1 82086274 KYFICTYTAGQKAN-VIFPVBQESA-N 305.359 1.802 0 1 DDAF O=C1NC(=O)[C@@H]2[C@@H]1C1c3ccccc3C2(CO)c2ccccc21 40916571 MBPSUNWFHWBXFY-IOSXPMGOSA-N 305.333 1.313 0 1 DDAF CSc1nncc(-c2cnnc(Sc3ccccn3)n2)n1 1857604743 GCNXIHGALVLXHX-UHFFFAOYSA-N 315.387 1.992 0 1 DDAF O=C1c2cccn2[C@@]2(CC(O)=NC2=O)C(=O)N1Cc1ccccc1 13781437 YDVVCCNGHDANGW-QGZVFWFLSA-N 323.308 1.253 0 1 DDAF CC(C)(C)NC[C@](C)(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 169319514 SXOLWQKSOSYZEK-VKJFTORMSA-N 323.433 1.025 0 1 DDAF O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCC[C@@H](O)C1 169348447 CNBIIBHUFCCWIE-XQGGPPPESA-N 301.342 1.968 0 1 DDAF O=C1NC(=O)[C@H](Cc2ccccc2)n2c1nc1ccccc1c2=O 206612504 IVNCZNABHAOMIB-AWEZNQCLSA-N 319.320 1.450 0 1 DDAF COCC1=C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1 6664686 PFRHEIOSZIQEQY-GFCCVEGCSA-N 321.289 1.022 0 1 DDAF NC[C@@H](O)CNc1nc2ccccc2n2nc(-c3ccco3)nc12 29124136 GSTBDAGLBQFPGP-SNVBAGLBSA-N 324.344 1.269 0 1 DDAF O[C@H]1CCCC[C@@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1 28239209 PTDHBHVYNLQEDV-HOTGVXAUSA-N 318.417 1.836 0 1 DDAF CCOCCCNc1nc(N2CC[C@H](NC(C)=O)C2)ncc1C 82203253 UIOIAEULVJJMLE-AWEZNQCLSA-N 321.425 1.338 0 1 DDAF O=C1CCCn2cc(nn2)COC[C@H](Cc2ccccc2)N1 95898344 SMEGXRGRDNJMDW-AWEZNQCLSA-N 300.362 1.316 0 1 DDAF C[C@@H](C(=O)NCc1ccccc1Cl)N1C(=O)C[C@@H](C)C1=O 299869325 UKKPULCXSROOPV-ZJUUUORDSA-N 308.765 1.740 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(CCC[C@H]1S(C)(=O)=O)[C@@H](C2)C3=O 587448665 LFEDJMXHFTXJPB-GHJWDPDVSA-N 322.382 1.779 0 1 DDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(N)c(N)cc2[nH]1 586962699 UVXKDQDFVHGAON-YFKPBYRVSA-N 317.378 1.658 0 1 DDAF NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(=O)CC1=O 957589324 LIDYXKVXVHZWNL-UHFFFAOYSA-N 300.101 1.141 0 1 DDAF CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@@H]2c1c[nH]cn1 13580185 RMRXQQJMELOBDK-JTQLQIEISA-N 307.375 1.955 0 1 DDAF CN1C=CN(CO[C@@H]2CCCC[C@H]2S(C)(=O)=O)C1=CN=O 1857535496 BVLLTCMJXRNRAB-VXGBXAGGSA-N 315.395 1.600 0 1 DDAF Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(=O)c2ccccc12 1857583762 PWDQQZDAXPXYEM-UHFFFAOYSA-N 315.354 1.342 0 1 DDAF CC(C)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(N)=O 222042 KHWZZRKECVSOOQ-NSHDSACASA-N 304.799 1.518 0 1 DDAF CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@H](OC(=O)c1cccc(O)c1)C2 2564755 XCJJCRPRQYXLRE-ASEORRQLSA-N 305.330 1.485 0 1 DDAF biogenic,in-vitro Nc1ncnc2c1ncn2CCOCP1(=O)OCCCO1 29544640 JAMUCSYUTARVLR-UHFFFAOYSA-N 313.254 1.013 0 1 DDAF C[C@H](O)C[C@@H]1C[C@H]2N[C@@H](C[C@@]23C(=O)Nc2ccccc23)[C@H]1CO 2356655190 ZPMZMDMYYCLKMQ-MGRJCNBUSA-N 316.401 1.006 0 1 DDAF Nc1ncc(Cl)nc1CNC(=S)NCc1ccccc1 71294921 NGFSGOBJMHYALD-UHFFFAOYSA-N 307.810 1.877 0 1 DDAF CC(C)N1C(=O)[C@@H]2CN(C(=O)c3cccc(F)c3)CCN2C1=O 4270727 LZFKESKDDMFPGR-ZDUSSCGKSA-N 319.336 1.323 0 1 DDAF biogenic COc1cc(O)c2c(O)c3c(cc2c1)C[C@@H](CC(=O)O)OC3=O 14695548 OYIBWMOUYVAUFV-JTQLQIEISA-N 318.281 1.816 0 1 DDAF biogenic CC(=O)O[C@H]1C=C[C@@]2(O)[C@@H](C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@]12C 96903842 DZVYPGSJYATFHF-AKVVWJDNSA-N 308.374 1.833 0 1 DDAF Cn1cc(N2C(=O)CC[C@@H]3[C@@H]2CCN3Cc2ccncc2)cn1 299841674 BCAFAMDTEYMTAN-CVEARBPZSA-N 311.389 1.585 0 1 DDAF OC[C@@H](O)[C@H](O)[C@H](O)CNC1CCCCCCCCCCC1 653769913 DRNYPTCXHVLOJC-BRWVUGGUSA-N 317.470 1.324 0 1 DDAF CNS(=O)(=O)NCc1nc2ccc(C(F)(F)F)cc2[nH]1 586942380 KVQUOWAKLUBIRL-UHFFFAOYSA-N 308.285 1.136 0 1 DDAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ncc[nH]c-2n1 587230268 GZISVCXGMQRXPQ-MNOVXSKESA-N 303.366 1.341 0 1 DDAF CCn1cc(Br)c(Cc2nc3ccnc(N)c3[nH]2)n1 587001263 VJPDXTVGMBLOOM-UHFFFAOYSA-N 321.182 2.110 0 1 DDAF N=c1[nH]cc2nc(CSc3ncccc3C(=O)O)nc-2[nH]1 586968249 MEVWJNRKSXCPTG-UHFFFAOYSA-N 302.319 1.103 0 1 DDAF CCOC(=O)CNc1ccc(-c2nc3ncnc(N)c3[nH]2)cc1 587226356 YVGJYQSXBWFLEI-UHFFFAOYSA-N 312.333 1.577 0 1 DDAF NC(=O)c1ccc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2c1 587149962 IJUVSSUJELIDOJ-ZDUSSCGKSA-N 302.284 1.988 0 1 DDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(O)nccc3[nH]2)c1 586934992 CFBQDNFEEKBJBP-UHFFFAOYSA-N 321.362 1.345 0 1 DDAF NC(=O)N1CCc2sccc2[C@@]12CC(=O)NC21CCCC1 962701483 BAJHZEGBCWBILY-OAHLLOKOSA-N 305.403 1.713 0 1 DDAF OC1=Nc2c(ccc(NC3=NCCN3)c2Br)NC1 13547277 VYULKJXHCILWPG-UHFFFAOYSA-N 310.155 1.834 0 1 DDAF world COc1cc(/C=C/[C@](CC(=O)O)(OC)C(=O)O)ccc1C(=O)O 14690644 SMWPODZFOYKZAS-LLYBFZRZSA-N 324.285 1.351 0 1 DDAF biogenic,in-vitro O=C(O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@H]1C(=O)Nc1ccc2c(c1)OCCO2 169689954 CECJSNLAQXUWRR-CDGCEXEKSA-N 317.297 1.051 0 1 DDAF CN1CCCN(C(=O)CSc2nc3cccnc3n2C)CC1 206490896 JBAOIIBRUQORNA-UHFFFAOYSA-N 319.434 1.225 0 3 DDAF COCC(COC)n1ccc2c3c(N)nc(N)nc3ccc21 2047733 MQTGHZCEDQNMOZ-UHFFFAOYSA-N 301.350 1.583 0 1 DDAF in-vivo COC(=O)N[C@H](c1ccccc1)[C@@]1(C(=O)OC)CCCC1=O 7992222 HIRWYTTUEWPUBN-CZUORRHYSA-N 305.330 1.996 0 1 DDAF O=C(O)CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1CCC(=O)CCCCCO 2356640711 NZTRLIDXRKNHHR-CBBWQLFWSA-N 316.394 1.111 0 1 DDAF Cc1cccc(NC(=O)c2cncc(N3C[C@@H]4CCN[C@@H]4C3)n2)c1 73224238 PCOJGIBJIBIXAZ-XJKSGUPXSA-N 323.400 1.835 0 1 DDAF C[C@]1(CNC(=O)c2ccc(-c3ccccc3)cc2)NC(=O)NC1=O 71788676 SYWVTXVIWMDALI-GOSISDBHSA-N 323.352 1.682 0 1 DDAF Cn1c(=O)c2ccc(-c3nc4ccccc4n3C)nc2n(C)c1=O 84708015 JQGGHSNULNGIAQ-UHFFFAOYSA-N 321.340 1.186 0 1 DDAF C[C@H]1CN(C(=O)c2ccoc2)C[C@]12CCN(CCN(C)C)C2=O 299842902 JZLKOISXAYQLLX-SUMWQHHRSA-N 319.405 1.152 0 1 DDAF COC(=O)CC[C@H](N)c1nc2nc(Br)c[nH]c-2n1 587258356 IKHKWKNEJQCVPD-YFKPBYRVSA-N 314.143 1.020 0 1 DDAF Cn1nc(-c2ccc3c(O)nc(O)nc3n2)cc1C(F)(F)F 587367920 AKIIAYYNXXGNQA-UHFFFAOYSA-N 311.223 1.855 0 1 DDAF COc1cc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2cn1 586962372 QVURTSIQRJBRRB-LURJTMIESA-N 318.362 1.898 0 1 DDAF CCOC(=O)[C@@H](F)[C@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587368431 PNJRPOIPWJFRMN-KWQFWETISA-N 321.308 1.442 0 1 DDAF COc1ccc(S(=O)(=O)Cc2nc3cnncc3[nH]2)cc1 586920819 RMWRORJKYXKQAB-UHFFFAOYSA-N 304.331 1.335 0 1 DDAF C[C@@]1(CO)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640565 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CN(C)c1ccc(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)nc1 587194175 AFCFEIPPSORLFQ-UHFFFAOYSA-N 318.358 1.938 0 1 DDAF CS(=O)(=O)c1cccc(-c2nc3ccc(C(N)=O)cc3[nH]2)c1 586925519 GHGUZKVKZDJPAO-UHFFFAOYSA-N 315.354 1.732 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc(CO)cc3[nH]2)c1 587260526 SQZLERZYHJEQTB-ZDUSSCGKSA-N 310.357 1.397 0 1 DDAF Cn1nnc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587580978 FJYZERVBLPACJI-WFASDCNBSA-N 324.296 1.619 0 1 DDAF O=C(O)[C@H](O)[C@@H](O)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586888213 JEWIKQKIAAPQDF-HTQZYQBOSA-N 324.642 1.714 0 1 DDAF CN(C)S(=O)(=O)CCc1nc2cc(Cl)cc(F)c2[nH]1 586931474 DQRXABDVYYJDKK-UHFFFAOYSA-N 305.762 1.789 0 1 DDAF Cc1nc(N(C)C)ncc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 587194624 KIFRIEHQYDWFIN-UHFFFAOYSA-N 309.333 1.976 0 1 DDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c(C)ccnc2[nH]1 586945158 ADHWNTXTDVZWEZ-UHFFFAOYSA-N 320.374 1.884 0 1 DDAF CO[C@@H]1c2c(cccc2OC[C@H](O)CNC(C)C)CC[C@@H]1O 169319449 UQLQMTDENUJBEW-KEYYUXOJSA-N 309.406 1.419 0 1 DDAF CC(C)(C)NC[C@@H](CO)c1ccc(O)c(NS(C)(=O)=O)c1 169327392 AVAURCWJIFSKJB-NSHDSACASA-N 316.423 1.228 0 1 DDAF CO[C@@H]1C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C[C@H]1OC 169345884 STEVZZSXXYCHDS-OLZWRCARSA-N 308.422 1.122 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)C(C)=C2C(=O)O[C@H](c3ccoc3)[C@]21C 206170039 BIMSUUUWLRGEIG-DMEJVMROSA-N 306.314 1.897 0 1 DDAF CC1(C)CC(/C=C2/OC(=O)c3ccccc32)=C(C(N)=O)C(=O)O1 1630852 NUTMTSHKIFMGHA-KPKJPENVSA-N 313.309 1.705 0 1 DDAF NC(=S)NNc1ncnc2c1cnn2-c1ccc(F)cc1 1857540673 NBAXLMLIHPLDGL-UHFFFAOYSA-N 303.326 1.115 0 1 DDAF N#CN1CC[C@@H](NC(=O)N2CCO[C@@H](c3ccccc3)C2)C1 1857602002 GORVTIVALOJRKC-HUUCEWRRSA-N 300.362 1.325 0 1 DDAF Cc1ccoc1C1=NNC(=CN2CCn3c(C)nnc3C2)O1 1857609029 XUVDVVSFFBPQQU-UHFFFAOYSA-N 300.322 1.084 0 1 DDAF CCOC(=O)Cn1nc(-n2nc(C)c(Cl)c2C)ccc1=O 103278617 HCMGXJYVFIJKKQ-UHFFFAOYSA-N 310.741 1.262 0 1 DDAF CC[C@@H](C)[C@H](N)C(=O)OCCNC(=O)c1ccc(OC)c(O)c1 28087850 OJNPMUZYWLPNJL-YGRLFVJLSA-N 324.377 1.047 0 1 DDAF CN(CCC(=O)O)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 118734444 XWZVFZUSRYAYJC-UHFFFAOYSA-N 315.373 1.793 0 1 DDAF COc1ccccc1OC[C@H]1SCCN1C(=O)CNC(C)=O 27563883 ZNHJLZIUDNWWLM-OAHLLOKOSA-N 324.402 1.112 0 1 DDAF C[C@H]1CC[C@@H](O)C=CC(=O)O[C@H](C)CC[C@H](O)CCC(=O)O1 2356560456 SLMOZXAOZSMPIZ-ZOBORPQBSA-N 314.378 1.482 0 1 DDAF COc1ccc2c(c1)c1c(=O)oc(=O)[nH]c1n2Cc1ccccn1 28019882 IGFXHMMSRSHGER-UHFFFAOYSA-N 323.308 1.888 0 1 DDAF CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12 31163673 ACKIMLHJQRKFGM-OADKUMFESA-N 308.374 1.833 0 1 DDAF Cc1cn(Cc2ccc(CSCC(=O)O)cc2)c(=O)[nH]c1=O 35965042 ZFCCNMKUNICNTQ-UHFFFAOYSA-N 320.370 1.211 0 1 DDAF N[C@@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F 96284061 JFUBTJMMAHQVJI-PEYYIBSZSA-N 320.343 1.861 0 1 DDAF COCc1noc(-c2ccc(N[C@H]3CC[C@H](O)CC3)nc2)n1 299872898 BCEVJJHFUVIURZ-HAQNSBGRSA-N 304.350 1.993 0 1 DDAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587235907 SFHVYSOHOIVQCO-HTQZYQBOSA-N 307.737 1.852 0 1 DDAF CC1(C)OC(=O)C(c2nc3cc(C(=O)O)c(F)cc3[nH]2)=C1N 587255448 PKXHHWGWFNBSCU-UHFFFAOYSA-N 305.265 1.405 0 1 DDAF O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCOCC1 5004079 GGUAGKXIJLBJBW-UHFFFAOYSA-N 313.313 1.002 0 1 DDAF COc1cc(O)c2c(=O)cc(C)oc2c1[C@H]1C[C@@H](OC)C(=O)O1 2356394585 DHBFFEWSTQJNAJ-VXGBXAGGSA-N 320.297 1.819 0 1 DDAF CCC(C)(C)n1nnnc1[C@@H](c1ccccn1)N1CCOCC1 26438661 UFZGVXRCGOXXJY-CQSZACIVSA-N 316.409 1.635 0 3 DDAF CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1 28757999 GNMXTSLAYORZNW-UHFFFAOYSA-N 312.373 1.601 0 1 DDAF CC(=O)O[C@@H]1[C@H](C)C[C@@]23[C@@H]4CCCN2CC[C@H](O)[C@@H]3[C@H]1CC4=O 2356818979 DYBYBQZWODCQPW-NSVWKGIMSA-N 321.417 1.379 0 1 DDAF Cc1cnc(N2CCCN(C)CC2)nc1NCc1ccccn1 82202185 RWABFMNXQRSPKC-UHFFFAOYSA-N 312.421 1.934 0 1 DDAF COc1cc2ccc(=O)oc2cc1OC[C@@H](O)CNC(C)C 95591209 XDDCSIGFXPMGHT-LBPRGKRZSA-N 307.346 1.539 0 1 DDAF COCCN1C[C@@H]2[C@@H](C1)[C@H](OC)CCN2Cc1ccncc1 299841727 CXVTUZHTHGLMAV-BRWVUGGUSA-N 305.422 1.249 0 1 DDAF O=C([C@H]1CC[C@H]2[C@@H](CCN2C2CCCC2)O1)N1CCOCC1 299843698 WREGAIRBFGNAQR-ARFHVFGLSA-N 308.422 1.410 0 1 DDAF Cc1cnc2[nH]c(CN(C)S(=O)(=O)c3cccnc3)nc2c1 586928550 FHTBMMCSNYAXQB-UHFFFAOYSA-N 317.374 1.482 0 1 DDAF Cc1nccc2[nH]c([C@H](C)NS(=O)(=O)c3cnn(C)c3)nc12 586939909 UARMAFQORDWRKC-VIFPVBQESA-N 320.378 1.039 0 1 DDAF Nc1nccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12 587128509 OEXNEFUQUKUNSK-UHFFFAOYSA-N 302.248 1.582 0 1 DDAF CCCc1c(O)ccc2c1O[C@@](CN)(CCC(=O)O)CC2=O 587473109 QCNHKRPWQGIDGC-INIZCTEOSA-N 307.346 1.872 0 1 DDAF CCOC(=O)c1cccc(NC(=O)C[C@H]2SC(=N)NC2=O)c1 5710562 VQWNCUNYCRQKRQ-SNVBAGLBSA-N 321.358 1.358 0 1 DDAF COc1cc(O)cc2c1C(=O)[C@](O)(Cc1ccc(O)cc1)O2 5999027 IQTGAKWQIFFPQX-INIZCTEOSA-N 302.282 1.613 0 1 DDAF biogenic,in-vitro COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc2c1OCO2 13462731 SUHIRCMTPMDNGD-AATRIKPKSA-N 301.298 1.752 0 1 DDAF CCS(=O)(=O)Nc1cccc(S(=O)(=O)c2c[nH]cn2)c1 13580288 NBKLEGRCBQUKCX-UHFFFAOYSA-N 315.376 1.004 0 1 DDAF COc1cc(C[C@@H](O)Cc2c(O)cc(O)cc2OC)ccc1O 15113816 NFEPMBMLMVYLAD-LLVKDONJSA-N 320.341 1.967 0 1 DDAF biogenic CC1(COc2cc(N3CCOCC3)sc2C(N)=O)COC1 1857646818 HQTUMOXNGKDDMI-UHFFFAOYSA-N 312.391 1.099 0 1 DDAF O=C(CCc1cccc2c1B(O)OC2)NCCc1ccccc1 1857584393 BKLDZRMLADPIRH-UHFFFAOYSA-N 309.174 1.196 0 1 DDAF COc1ccc(NC(=O)c2sc(N)c(C(N)=O)c2C)cc1 1857594059 HRUWLNUGPTWLPP-UHFFFAOYSA-N 305.359 1.999 0 1 DDAF CC[C@H](OC(C)=O)[C@](C)(OC)[C@H](OC(C)=O)[C@@H](C)C(=O)O 2356450001 FUJMBIYSLBNTQE-HIPMNCMDSA-N 304.339 1.386 0 1 DDAF CCCC[C@H](C=C[C@@H]1OC(=O)C[C@@H](OC)[C@H]1O)OC(C)=O 2356336006 GKKOQWIEKASIGY-COMQUAJESA-N 300.351 1.356 0 1 DDAF CCC(CC)C(=O)Nc1cc(NC(=N)N)ccc1OCC(=O)O 103253696 MENAEPMQDPASCS-UHFFFAOYSA-N 322.365 1.830 0 1 DDAF O=C(O)C1=CS[C@H]2/C(=C\c3cc4n(n3)CSCC4)C(=O)N12 64348968 IKNPDLCLBOGEQM-REPPVQDKSA-N 321.383 1.354 0 1 DDAF O=c1c2scc(S(=O)(=O)c3ccccc3)c2nc(O)n1O 28359429 JBDRLOXEKRVFOS-UHFFFAOYSA-N 324.339 1.234 0 1 DDAF CC(=O)NC=CSC1=C(C(=O)O)N2C(=O)[C@@H](C(C)C)[C@@H]2C1 2356471230 LMCMRDZMDLAQJY-ONGXEEELSA-N 310.375 1.510 0 1 DDAF CC(C)(C)NC(=O)C[C@H]1CCNC[C@H]1Cc1cc(C(=O)O)on1 2356808800 AKGADGHIBGXJNM-GHMZBOCLSA-N 323.393 1.446 0 1 DDAF Fc1cc(F)c(F)c([C@@H]2Cc3n[nH]c(-c4nnn[nH]4)c3C2)c1 40939215 HJLIOQAZIYHNGR-YFKPBYRVSA-N 306.251 1.890 0 1 DDAF C[C@]12C(=O)O[C@@H]3C[C@@H]4[C@H](O)CCC[C@H]4[C@@]4(CC[C@]1(O)OC4)[C@@H]32 238756584 BGJDWCQXJDACLG-QJBNEQHDSA-N 308.374 1.214 0 1 DDAF COCCNC(=O)[C@@H]1C[C@H]2Cn3c(nc4ccccc43)[C@H]2N1C 263591836 GYPSXBRFVYNVTE-CQDKDKBSSA-N 314.389 1.174 0 3 DDAF CCN1CCN(/C=C2\CCn3c2nc(=O)c2ccccc23)CC1 653873012 TZQVGZKRPWQNJW-BUHFOSPRSA-N 310.401 1.779 0 1 DDAF O=C(O)c1cc(O)n(-c2n[nH]c(-c3ccccc3F)n2)c1O 587944527 BLPKILZMZSJYJU-UHFFFAOYSA-N 304.237 1.511 0 1 DDAF CC(C)(CO)[C@@H](O)c1nc2ccc(Br)nc2[nH]1 586904852 WBHXDOJNMZAGQU-QMMMGPOBSA-N 300.156 1.772 0 1 DDAF COC(=O)c1ccnc2[nH]c(-c3cc(N)c(N)cc3F)nc12 587137382 XNDYHFHMUPRVMA-UHFFFAOYSA-N 301.281 1.715 0 1 DDAF C[C@H](Sc1ncccn1)c1nc2c(O)nc(S)nc2[nH]1 586963497 KOTGEPWUDLGBSN-YFKPBYRVSA-N 306.376 1.991 0 1 DDAF COc1ccc2c(c1)CC[C@@](N)(c1nc3c[nH]c(=N)[nH]c-3n1)C2 587246614 HYEYEQYKTYYYLV-INIZCTEOSA-N 310.361 1.069 0 1 DDAF CCOC(=O)c1ccc2nc([C@@H](N)CCC(=O)OC)[nH]c2c1 587259224 HUOVADNRPXYDFZ-JTQLQIEISA-N 305.334 1.693 0 1 DDAF Cc1nccc2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c12 586929837 GRMFVOHPHQVFFZ-UHFFFAOYSA-N 302.359 1.722 0 1 DDAF NC(=O)c1ccc(NC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)cc1 5415990 FCWDKOPVQSXLJV-OSMZGAPFSA-N 314.341 1.479 0 1 DDAF CC[C@H]1CN(C(=O)c2ccccc2)CC[C@H]1CC(=O)NCCO 5411773 PGZXUUCTYMYJSC-HOCLYGCPSA-N 318.417 1.674 0 1 DDAF biogenic CN1C=CN(CCN(C)S(=O)(=O)c2ccccc2)/C1=C/N=O 209133450 XFCMBNOCXVDVCD-WYMLVPIESA-N 322.390 1.591 0 1 DDAF N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccncn3)cc2F)C1 1857580452 DPENKAMUFPTBEJ-GFCCVEGCSA-N 311.320 1.568 0 1 DDAF CS(=O)(=O)c1n[nH]c(-c2cnn(Cc3ccccc3)c2)n1 1857753097 GFJZSYZFQHEPGI-UHFFFAOYSA-N 303.347 1.120 0 1 DDAF CC(=O)O[C@@H]1[C@@H]2CC(C)(C)C[C@@H]2[C@](C)(O)[C@@]23C[C@@]12COC3=O 2356459822 AHLNXJOTDASFJA-YWZJXFEMSA-N 308.374 1.668 0 1 DDAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2C2=CC(=O)N3CCCC[C@H]1[C@@]23O 2356409701 QCTJLSXIDUEPQZ-BBNHIYMKSA-N 305.374 1.461 0 1 DDAF CCCn1c(=O)n(COCC)c(=O)c2[nH]c(C3CCCC3)nc21 27639744 VQCZRQPXJUZMNM-UHFFFAOYSA-N 320.393 1.948 0 1 DDAF COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@H]1C(=O)OC 27092113 XECKCLFJZMMRFW-CABZTGNLSA-N 311.721 1.728 0 1 DDAF NC(=O)[C@H]1CN(S(=O)(=O)c2cccnc2)CC12CCCCC2 65259752 WLBCJHWPABVZOS-CYBMUJFWSA-N 323.418 1.138 0 1 DDAF CO[C@@H]1[C@H](C)O[C@H](Oc2cccc3ccc(C)nc23)[C@@H](O)[C@@H]1O 2356550372 NHHUXSOGTKRKOI-DHIJGFHKSA-N 319.357 1.404 0 1 DDAF O=C1CO[C@H]2CN(Cc3ccccc3)C[C@@H]2N1Cc1ccccn1 2356558389 YEFPJJPFSSLXRO-ROUUACIJSA-N 323.396 1.693 0 1 DDAF OC[C@@H]1O[C@H](n2cnc3c(NC4CC4)cc(Cl)nc32)C[C@@H]1O 26570488 AUJHFUGPDUUDRO-NHCYSSNCSA-N 324.768 1.300 0 1 DDAF COC(=O)CCNc1nc(N2C[C@H](C)O[C@@H](C)C2)ncc1C 82203895 NCPUTULLKIMJOC-RYUDHWBXSA-N 308.382 1.374 0 1 DDAF CCOC(=O)c1cc(C(=O)c2cc(OC)ccc2N)nn1CC 40423579 ZPTIICSBXBDZOC-UHFFFAOYSA-N 317.345 1.902 0 1 DDAF C[C@@H]1CN(C)C(=O)c2cccc(N(C)C)c2O[C@H]1CN(C)C 95662320 HEUDNWVEFAOKIZ-DOMZBBRYSA-N 305.422 1.783 0 1 DDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCC1CCC1 618014061 BMQXWLPINQXMKJ-NORZTCDRSA-N 316.405 1.111 0 1 DDAF CC(C)CN(C)C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C 618012949 JHQVQBLAUSHQND-WWGRRREGSA-N 318.421 1.309 0 1 DDAF O=c1[nH]c(-c2cccc(S(=O)(=O)Nc3ccon3)c2)cs1 299862407 JPOMCFXGFBNVPH-UHFFFAOYSA-N 323.355 1.892 0 1 DDAF CC(C)[C@@](C)(O)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586887438 IBOPGMDUEQNBIS-CQSZACIVSA-N 311.407 1.677 0 1 DDAF COc1cc2c3c(c1)O[C@H]([C@@H]1C[C@H](OC)O[C@H]1OC)[C@@H](C2)C3=O 587455948 RHTRTRPYXDQGJJ-SNFWNPNHSA-N 320.341 1.793 0 1 DDAF CC(C)(CO)[C@@H](O)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586901523 RIFNERJEQJZDMS-ZDUSSCGKSA-N 304.325 1.940 0 1 DDAF O=C1CSC[C@@H](c2nc3cc(Br)ncc3[nH]2)N1 587042884 IEEXUPBESQTZMR-ZETCQYMHSA-N 313.180 1.625 0 1 DDAF Cc1cncc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12 586938967 MBTQUUAQDQZXTA-SECBINFHSA-N 320.378 1.039 0 1 DDAF COC(=O)[C@H]1COCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455287 LPKYVOXPUAJOQR-PSTGCABASA-N 318.325 1.391 0 1 DDAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cnon2)N1 962967591 BMSXBGBILLSKAK-CPCISQLKSA-N 315.663 1.690 0 1 DDAF Cc1nc2ccccn2c1C[C@@](F)(C(=O)O)P(=O)(O)O 1772648762 PIYYDVSVZYJFOQ-NSHDSACASA-N 302.198 1.113 0 1 DDAF COc1cc(O)c2c(O)c3c(cc2c1)C[C@@](C)(CO)OC3=O 13384038 DLSHZKBUIPURPY-INIZCTEOSA-N 304.298 1.724 0 1 DDAF biogenic,in-vitro O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1ccccc1 169367707 NEQHLTQAFZUKDB-USTATANYSA-N 315.325 1.366 0 1 DDAF COc1ccc(C2CN(C(=O)N[C@@H]3CCN(C#N)C3)C2)cc1 1857611801 HRRKEFUZNGSJAZ-CQSZACIVSA-N 300.362 1.359 0 1 DDAF CN1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)CC1 201514 FUUXUGZYSYTOKJ-UHFFFAOYSA-N 301.346 1.183 0 1 DDAF CC1CCN(C(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)CC1 4731022 UAFUHRNSFDJSIU-SDSIWUNFSA-N 316.401 1.442 0 1 DDAF O=C1CN(C(=O)C2CCCCC2)C[C@H](O)CN1Cc1ccco1 105845979 HBYLXGVWTZIXHR-CQSZACIVSA-N 320.389 1.392 0 1 DDAF CC(=O)CN1CN(CC2CCCCC2)C2(CCN(C)CC2)C1=O 26851204 WASRRYHLDQAOKZ-UHFFFAOYSA-N 321.465 1.722 0 1 DDAF CN1CCSc2ccc(C(=O)NCCN3CCOCC3)cc21 20355113 MCFKPFHMNHPJMG-UHFFFAOYSA-N 321.446 1.291 0 1 DDAF CS(=O)(=O)Nc1ccc(-n2sc3ncccc3c2=O)cc1 26834126 VALKHDCWFZQVEK-UHFFFAOYSA-N 321.383 1.819 0 1 DDAF CCC=C1C[C@H]2[C@H](O)Nc3cc(O)c(OC)cc3C(=O)N2C1 2356820677 FNHNEUKYPAXQMW-WFASDCNBSA-N 304.346 1.696 0 1 DDAF CN(CCO)c1nc(Cl)nc(Nc2ccccc2CCO)n1 72123189 ZOSWWTZLIRWYCS-UHFFFAOYSA-N 323.784 1.232 0 1 DDAF CC(C)(O)[C@H](O)COc1c2c(cc3ccc(=O)oc13)OCO2 14776363 BWTFBQVCVWAKKQ-SNVBAGLBSA-N 308.286 1.032 0 1 DDAF biogenic COc1cc(O)c2c(c1)O[C@@H]1c3ccc(O)cc3OC[C@@]21O 14763291 ABLLSLSHQGLOPV-HZPDHXFCSA-N 302.282 1.820 0 1 DDAF biogenic C[C@@H]1CC(=O)NN=C1c1ccc(OCC(=O)n2ccnc2)cc1 49032241 HYHOPYJOVRTVJO-LLVKDONJSA-N 312.329 1.462 0 1 DDAF CC(C)Cc1nc2nc(N3CCC[C@H](CO)C3)ccc2[nH]c1=O 82231572 MEJPJVHQPVWGGB-LBPRGKRZSA-N 316.405 1.725 0 1 DDAF C[C@@H](O)Cn1c2ccc(C(N)=O)cc2nc1[C@H]1CC[C@H](O)CC1 653882129 IOFFEHYHGWZSAF-NQBHXWOUSA-N 317.389 1.535 0 1 DDAF CN(C)S(=O)(=O)CCc1nc2cc(Cl)c(F)cc2[nH]1 586931314 AAZFAKXCZREMSG-UHFFFAOYSA-N 305.762 1.789 0 1 DDAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(N)ncc2[nH]1 587225730 SBWIYFGZRKRWCP-SNVBAGLBSA-N 311.345 1.624 0 1 DDAF COc1cc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2cn1 586962373 QVURTSIQRJBRRB-ZCFIWIBFSA-N 318.362 1.898 0 1 DDAF Cc1cccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c12 586922940 FGIZQGOQMKCLJR-UHFFFAOYSA-N 304.375 1.720 0 1 DDAF CCOC(=O)[C@@H]1COCC[C@@]12c1c(N)ccc3c1CCN2C3 962964834 ZXCUTIXYRWKQHS-GUYCJALGSA-N 302.374 1.435 0 1 DDAF CCc1nccn1-c1ncnc2c1nc(O)c1cnc(CC)n12 13824046 PJUFIDPNOOGPLT-UHFFFAOYSA-N 309.333 1.689 0 1 DDAF CC(=O)O[C@H]1CC(C)=C2C=C[C@@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12 15059547 SYTRJRUSWMMZLV-PFZURHDRSA-N 306.358 1.753 0 1 DDAF endogenous,in-man COC(=O)c1cc(OC)cc2c1C(=O)[C@H]([C@@H](O)CC(C)=O)CO2 1857606502 HETFBMBGLCLWBK-RYUDHWBXSA-N 322.313 1.013 0 1 DDAF O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NC[C@@H]1CCCO1 201527 XJVIAUHKKWGTLQ-JTQLQIEISA-N 302.330 1.704 0 1 DDAF Cc1ccc2c(c1)nc1n2[C@H](CNC(=O)CCC(=O)O)COC1 2356301992 JLSOQUHVZPVRSQ-LLVKDONJSA-N 317.345 1.397 0 1 DDAF Cc1nc2cnc(N(C)C)nc2n(CCc2ccccc2)c1=O 4238910 DFNHZMDIDRGYJO-UHFFFAOYSA-N 309.373 1.804 0 1 DDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3cccs3)[C@H]2O)c1 2356338722 CGHHLUMIPQUQSM-FQKPHLNHSA-N 321.402 1.069 0 1 DDAF CCOCn1c(Cc2cccc(O)c2)c(CC)c(=O)[nH]c1=O 6425243 RIYGCPWBYLAZJW-UHFFFAOYSA-N 304.346 1.389 0 1 DDAF C[C@@]1(c2cccc(NC(=O)c3cccnc3)c2)COCC(N)=N1 113656935 ONXPSTRUSLRMOR-KRWDZBQOSA-N 310.357 1.937 0 1 DDAF O=c1oc(C=Cc2cccc(O)c2)cc2c1[C@@H](O)C[C@H](O)O2 2356399724 FUNLYCYTCODKLE-GXTWGEPZSA-N 302.282 1.650 0 1 DDAF O=P(O)(O)O[P@](=O)(O)OCc1cc(F)cc(F)c1 1857576793 FXSMQJHIRDMAST-UHFFFAOYSA-N 304.078 1.691 0 1 DDAF C[C@@]12NC(=N)N[C@]13CCCN3C(=O)c1[nH]cc(Br)c12 2356805427 ZSSGIESARVEGPU-RYUDHWBXSA-N 324.182 1.066 0 1 DDAF CCCCN1CCc2nc(N3CCN(CC)CC3)ncc2C1 71928180 CJLXJAAESYFRIK-UHFFFAOYSA-N 303.454 1.777 0 1 DDAF N[C@@H](Cc1c(C(=O)O)noc1CCc1ccccc1)C(=O)O 45336780 SARZLECZAKBQKH-NSHDSACASA-N 304.302 1.112 0 1 DDAF CN1CCCN(c2cccc(C(=O)c3cccnc3N)n2)CC1 84757100 HTHCHQBKCKBHLO-UHFFFAOYSA-N 311.389 1.432 0 1 DDAF Cn1c(=O)c2c(nc(/C=C/C=C/c3ccccc3)n2C)n(C)c1=O 45483982 NDTZOLIJIQKCRC-MKICQXMISA-N 322.368 1.697 0 1 DDAF in-vivo COc1ccc(Cl)cc1N1CCN([C@@H]2CCOC2=O)CC1 95561856 JNQUVZUNCBSANJ-GFCCVEGCSA-N 310.781 1.786 0 1 DDAF C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cccc2oc(=O)[nH]c12 95603514 AHAJJMZUFIFTDU-QMMMGPOBSA-N 322.317 1.940 0 1 DDAF CC[C@H](C)[C@H](O)C(=O)O[C@H](/C=C/C=C\C=C\C(=O)O)[C@]1(C)CO1 257517910 PXZGUAVTZUPRMI-GNQDZHNQSA-N 324.373 1.847 0 1 DDAF endogenous,in-man O=C1[C@H]2CN(C3CCOCC3)C[C@@H]2CN1Cc1cccc(F)c1 299842267 FFSPYTRNFDJNHV-PBHICJAKSA-N 318.392 1.895 0 1 DDAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(C(=N)N)cc2[nH]1 587092856 BDEWEHWRLZNPAQ-ZCFIWIBFSA-N 313.283 1.977 0 1 DDAF COC(=O)[C@H](OC)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442473 XRIBEWJHONKCRY-OOVXXXAESA-N 306.314 1.389 0 1 DDAF COC(=O)CC[C@H](N)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587258631 PRENZERDXKKNES-LURJTMIESA-N 313.260 1.837 0 1 DDAF CCOC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccco3)C[C@]23C=C[C@H]1O3 5905595 UFTQIECOROIOFO-OQMKEHIESA-N 303.314 1.125 0 1 DDAF Cc1nc(=O)[nH]c([C@@H](O)c2ccoc2)c1C(=O)OC1CCCC1 169719543 NXGAKVQQDJMRFT-AWEZNQCLSA-N 318.329 1.852 0 1 DDAF O=C1OCC/C=C\[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c21 169727626 OQJISNAMOFGWCW-NLFSSASDSA-N 320.341 1.730 0 1 DDAF CC(C)CCC(=O)N=c1ccn([C@@H]2CC[C@H](O)[C@@H](C)O2)c(O)n1 2356325770 QTTIBABZPYBECL-XUJVJEKNSA-N 323.393 1.511 0 1 DDAF O=C(NCCS(=O)(=O)NC1CCCC1)c1ccc(F)cc1 4941010 ZXMXMURDYZHXGB-UHFFFAOYSA-N 314.382 1.418 0 3 DDAF CCNC(=O)NC[C@@H]1COCc2nc3ccc(OC)cc3n21 2356299544 KOFHLLMYYIFRRM-SNVBAGLBSA-N 304.350 1.435 0 1 DDAF CC(C)(C)CN[C@@H]1CO[C@@H](CNC(=O)c2cccs2)[C@H]1O 2356301980 JFERHNJJWXQHKE-MDZLAQPJSA-N 312.435 1.242 0 1 DDAF C[C@H]1CC(=O)NN=C1c1ccc2c(c1)OC(C)(C)C(=O)N2C 27306298 MCAMXXSHFLATKY-VIFPVBQESA-N 301.346 1.681 0 1 DDAF COc1ccc(-c2nn3c(N)nc4ccccc4n3c2=O)cc1 28862571 IOWNKKZIDUUCQI-UHFFFAOYSA-N 307.313 1.600 0 1 DDAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1ccc(C(=O)OC)cc1 61925987 AHMYDUXWFLZHQQ-MRXNPFEDSA-N 305.330 1.641 0 3 DDAF CC(=O)O[C@@H]1CC(C)=C[C@H](O)C=C(CO)[C@@H]2CC(C)(C)[C@@]21O 2356720784 JXNSIQJORMRVGC-LJIGWXMPSA-N 310.390 1.325 0 1 DDAF COc1cc(O)c2c(c1)O[C@@H]1c3ccc(O)cc3OC[C@]21O 14763287 ABLLSLSHQGLOPV-CVEARBPZSA-N 302.282 1.820 0 1 DDAF biogenic CCOC(=O)CCNc1nc(N2C[C@H](C)O[C@@H](C)C2)ncc1C 82203942 GALBUDLWZRRAHD-STQMWFEESA-N 322.409 1.764 0 1 DDAF c1ccc(N2C[C@@H]3C[C@H]2CN3c2ncnc3nsnc23)nc1 299822258 PFURINMESBECQU-UWVGGRQHSA-N 311.374 1.344 0 1 DDAF NC(=O)c1ccc2c(c1)nc([C@H]1CC[C@H](O)CC1)n2CCO 653882162 SDTXZRMORPGVBY-UMSPYCQHSA-N 303.362 1.146 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3cnc(Cl)[nH]c-3n2)c1 587260631 WYPXWQCJYWJUFM-VIFPVBQESA-N 316.752 1.299 0 1 DDAF Nc1cc(C(=O)O)ccc1Cc1nc2nc(Cl)c[nH]c-2n1 587250317 ROALHFAAOQMPKJ-UHFFFAOYSA-N 303.709 1.829 0 1 DDAF C[C@]1(c2nc3c[nH]c(=N)[nH]c-3n2)Cc2ccc(F)cc2C(=O)O1 587175503 ZHJREUSTVLZGOC-OAHLLOKOSA-N 313.292 1.484 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(CCN(C)C[C@@H]1CCO)[C@@H](C2)C3=O 587438390 OVRSUHCVWSVOJE-XAYKYTGQSA-N 317.385 1.516 0 1 DDAF Cn1nc(C(F)(F)F)cc1-c1nc2c(O)nc(S)nc2[nH]1 587116727 CMHWJIDCYSYHQH-UHFFFAOYSA-N 316.268 1.767 0 1 DDAF Cc1cccc(CNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)c1 147097857 UTRRRVIQNWZMLA-IBGZPJMESA-N 324.380 1.779 0 1 DDAF COC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3 5910177 OIMVXRBBDDKOPR-NWJSVONSSA-N 305.355 1.203 0 1 DDAF O=C(N[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1)c1cnccn1 12582713 LEOYRDRUMHZCIN-CYBMUJFWSA-N 314.320 1.147 0 1 DDAF C[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1 28231477 RJWDMIZMPFWLPF-QMMMGPOBSA-N 324.344 1.629 0 1 DDAF O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)c1cccc(Cl)c1 63227 UPDCFPUVRJJPBA-JDNZLRHBSA-N 316.744 1.792 0 1 DDAF CC(=C[C@H](C)[C@H](C)O)[C@@H]1OCc2c(oc(=O)c(C)c2O)[C@]1(C)O 2356385369 YPVPXINVSPPRIQ-HZMVRFMSSA-N 324.373 1.723 0 1 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Cc1cnc2nc(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)[nH]c2c1 586937379 ZGTAKZPMGCCZMK-UHFFFAOYSA-N 319.390 1.948 0 1 DDAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 587040127 KJGSWRRYIMHBPQ-QMMMGPOBSA-N 322.394 1.700 0 1 DDAF CCSc1cc2c(=O)c(C(=O)O)cn(C)c2c2nnn(C)c12 1857566687 PNMRYOBARZEJOA-UHFFFAOYSA-N 318.358 1.630 0 1 DDAF COc1cccc(OC(=O)COC(=O)c2ccc(O)cc2O)c1 1857615313 NQUTXVDWABPLQG-UHFFFAOYSA-N 318.281 1.869 0 1 DDAF OB1OCc2ccc(NC(=S)NCCc3ccccc3)cc21 1857631356 GOIKEVPULLYJGZ-UHFFFAOYSA-N 312.203 1.433 0 1 DDAF CC(C)c1cc(=NCCO)[nH]nc1C(=O)NC1CCCCC1 1857637947 BMKZBSODBRLHJX-UHFFFAOYSA-N 306.410 1.489 0 1 DDAF CCCCCOCNc1n[n+]([O-])c2cc(OC)ccc2[n+]1[O-] 102819179 RVEZESRHCTVRMU-UHFFFAOYSA-N 308.338 1.086 0 1 DDAF C[C@@]1(CSc2ccccc2)OC(=O)C[C@@H]2[C@@H](C(=O)O)NC[C@@H]21 27413031 AWSVASKHVKUXFO-DUPGQFARSA-N 321.398 1.773 0 1 DDAF CC[C@H](C)[C@H](N)C(=O)OCCNC(=O)c1ccc(OC)c(O)c1 28087855 OJNPMUZYWLPNJL-HZMBPMFUSA-N 324.377 1.047 0 1 DDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCC4)ccnc32)C[C@@H]1O 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COc1ccc2[nH]c3c(c2c1)C[C@@H](CN(C)C)N[C@H]3C(=O)O 28948214 MESXODUBVZGQCV-BJOHPYRUSA-N 303.362 1.378 0 1 DDAF COc1cc2oc(C)cc(=O)c2c(O)c1[C@H]1CCNC(=O)C1 2356604873 JQUMREJIFRMOMY-VIFPVBQESA-N 303.314 1.809 0 1 DDAF COc1ccc([C@@H]2C[C@@]23NC(=O)N(C)C3=O)c(OC)c1OC 64485701 MAEQGCMJHNGRNT-BJOHPYRUSA-N 306.318 1.120 0 1 DDAF O[C@H]1NN(c2ccccc2)[C@H](O)C1=Cc1ccc2c(c1)OCO2 2356833524 KHEUSHUDNRYPMG-IAGOWNOFSA-N 312.325 1.460 0 1 DDAF NCCn1c(-c2ccnc(N)n2)cc(C(N)=O)c1-c1ccccc1 64503809 BKFOZRREQYUDBB-UHFFFAOYSA-N 322.372 1.252 0 1 DDAF O=C1C[C@@H]2c3c(cccc3CN1Cc1ccccc1)C[C@@H](O)[C@H]2O 36382949 PFZKXLTZEZJRES-HLIPFELVSA-N 323.392 1.981 0 3 DDAF CC1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccon2)CC1 36387780 SNPBFYDAOUEGQF-UHFFFAOYSA-N 303.322 1.522 0 3 DDAF CNc1nc(N2CCOCC2)nc2cc(OC)c(OC)cc12 82131952 OQPFJWYQKUHQMB-UHFFFAOYSA-N 304.350 1.525 0 1 DDAF CCOCCCNc1nc(N2CCCN(C)CC2)ncc1C 82202001 UXHMCEWZJANINV-UHFFFAOYSA-N 307.442 1.765 0 1 DDAF CC(=O)Nc1nc(-c2ccc(CCNC(=N)N)cc2)cs1 95583230 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1.939 0 1 DDAF C[C@@H]1C(=O)O[C@@H]2CCN3CC[C@H](CCC(=O)[C@](C)(O)[C@H]1C)[C@@H]23 2356365697 QJTOWSFQNUSLGJ-WTZICCDJSA-N 309.406 1.379 0 1 DDAF CN1C[C@H]2C(=O)[C@H](C1)[C@@H](c1ccccn1)N(C)[C@@H]2c1ccccn1 100015755 PPWRNXJJIWDLMG-KNCCTNLNSA-N 322.412 1.951 0 1 DDAF C[C@@H]1CC[C@H](O)[C@@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 2356478319 ZRSHFTKHSHSQER-BHGAFXIHSA-N 308.330 1.498 0 1 DDAF CC(=O)O[C@H]1[C@H]2[C@@](C)(O)CCC(=O)[C@@]2(C)CC[C@H]1C(C)(C)O 2356505420 DZDNPOJNGAMWJD-RYECPLHJSA-N 312.406 1.835 0 1 DDAF C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(Br)cnc2O1 29545329 VHWBCKDVYVZISE-GCXOYZPQSA-N 312.123 1.050 0 1 DDAF Cc1ccc(C(=O)OC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1 4127429 AFHPWODMQGXJFV-COMQUAJESA-N 308.330 1.389 0 1 DDAF CC(C)(C)c1nc2c(n1CC1CC1)CCN(S(C)(=O)=O)C2 42921453 BFDQXULOCJSWAT-UHFFFAOYSA-N 311.451 1.908 0 1 DDAF COc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl 98082350 WVNMZADGSAIBFQ-UHFFFAOYSA-N 309.688 1.315 0 1 DDAF Cc1ccc(NC(=O)CSC(=S)N[C@H]2CCOC2=O)cc1 96929092 GNYSXLNTUJAVCS-NSHDSACASA-N 324.427 1.857 0 1 DDAF N[C@@]1(c2nc3c(Br)cnc(Cl)c3[nH]2)CCOC1 587247493 SLBNPUOWNLBEII-JTQLQIEISA-N 317.574 1.948 0 1 DDAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2cccc(S(N)(=O)=O)c2[nH]1 587963298 MOIADAPXVKLLQF-RKDXNWHRSA-N 307.375 1.368 0 1 DDAF CCN(C[C@H]1CCCO1)c1nc2nonc2nc1NCCOC 11932887 OZEFKZYJQWGWPE-SNVBAGLBSA-N 322.369 1.076 0 3 DDAF Cc1ccc(CCn2cnc3c2NC=NC[C@H]3O)cc1C(=O)O 13807611 HDZFSICLLCFSMS-CYBMUJFWSA-N 314.345 1.620 0 1 DDAF CO[C@@H]1c2c(cccc2OC[C@@H](O)CNC(C)C)CC[C@@H]1O 169319448 UQLQMTDENUJBEW-ZQIUZPCESA-N 309.406 1.419 0 1 DDAF CC[C@H](C)[C@H]1C(=O)N(C)C(=O)[C@@H](Cc2ccccc2)C(=O)N1C 2356399577 ZJQJAOQHQVJSFD-QEJZJMRPSA-N 316.401 1.717 0 1 DDAF Cc1ccc([C@H]2C[C@H](C(F)(F)F)N3NC=C(C(N)=O)C3=N2)cc1 104032950 GCZCOCDJFNPBTM-VXGBXAGGSA-N 324.306 1.959 0 3 DDAF CSCCCN(CC(=O)O)C(=O)[C@@H](C)CSC(C)=O 27722267 CULZBNYMCVLGBF-VIFPVBQESA-N 307.437 1.569 0 1 DDAF CC1(C)N=C(N)N=C(NCCCOc2ccc(Cl)cc2)N1 71296153 JXDVOPVQQKEIAL-UHFFFAOYSA-N 309.801 1.709 0 1 DDAF O=CNC(=C\c1ccc(O)cc1)/C(=C\c1ccc(O)cc1)NC=O 210750864 ZNRFBLWRWQGBQX-BUOZRGFLSA-N 324.336 1.972 0 1 DDAF CCC[C@H]1OC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1CCO 38329546 JBAQGIDTLVOAJS-MCIONIFRSA-N 312.387 1.553 0 1 DDAF CC(=O)NC[C@@H]1CN(c2ccc([S@](C)=O)c(C)c2)C(=O)O1 40641527 MTYRTHKZFKIZMG-XUSGNXJCSA-N 310.375 1.194 0 1 DDAF CCC(=O)NC[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)C1CC1 95895265 DBXQDVCIPBRIDR-ZOBUZTSGSA-N 316.401 1.278 0 1 DDAF ON/C=C1\N=CCN1CCCCCCCN1CC=N/C1=C\NO 263621237 XUMCQYQLNOCDFI-QUMQEAAQSA-N 322.413 1.265 0 1 DDAF in-vitro Cc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3[C@@H]2CCOC2)cs1 299843557 UBYGXJYCSUBXCW-HZSPNIEDSA-N 307.419 1.416 0 1 DDAF CC[C@H](C)O/C(O)=C1\C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O 299884940 USIPOTUOUREELX-MVKPNCEXSA-N 317.341 1.818 0 1 DDAF CC(C)N(C)C(=O)n1cnc(S(=O)(=O)C2CCCCC2)n1 473087252 DSRPEGAQEYSKRO-UHFFFAOYSA-N 314.411 1.693 0 1 DDAF O=C(O)CSc1ncccc1-c1nc2c(O)nncc2[nH]1 586969279 VISZVYVBVWULAO-UHFFFAOYSA-N 303.303 1.297 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1cccn1C)O2 587390818 OGESDAIBGQMZTP-MRXNPFEDSA-N 300.314 1.861 0 1 DDAF COc1cc2nc(CNC(=O)c3cscn3)[nH]c2cc1OC 587027365 BOSRZSDPBAFIFD-UHFFFAOYSA-N 318.358 1.967 0 1 DDAF COc1cc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc(OC)c1O 587784557 AEJCIIDQEDSCNJ-UHFFFAOYSA-N 321.724 1.760 0 1 DDAF CC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12 5137967 FBZFLXJHAMMUQM-UHFFFAOYSA-N 308.359 1.635 0 1 DDAF in-vitro CCOC(=O)CCCCCCn1cnc2c1NC=NC[C@H]2O 13807248 LUPBSYYNJSHSQC-GFCCVEGCSA-N 308.382 1.884 0 1 DDAF Cn1c(=O)c2[nH]c(Nc3cccc(Cl)c3)nc2n(C)c1=O 17223897 FULXGFDDQDQQJV-UHFFFAOYSA-N 305.725 1.357 0 1 DDAF CC(=O)O[C@]1(C)CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O)C[C@H]21 169300838 ZTBZCOXVNCZCFN-UDWXDPCOSA-N 310.390 1.913 0 1 DDAF NCCNC(=O)c1ccccc1NC(=O)c1ccccc1F 320039605 RBBIZEVAYFSYER-UHFFFAOYSA-N 301.321 1.767 0 1 DDAF COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C)c2n1 4238978 ZIBRFPLDSCOKBH-UHFFFAOYSA-N 304.256 1.677 0 1 DDAF O=C1Sc2ccc(Cl)cc2C(=O)N2C[S@](=O)C[C@@H]12 6567397 SBCSEGYGTITQFW-ASCAZGACSA-N 301.776 1.503 0 1 DDAF CC(=O)N1[C@@H]2CN(C(=O)NC(C)C)C[C@H]1[C@@H]2c1ccccc1 100082841 XIFIZKJXGQLJIQ-MUJYYYPQSA-N 301.390 1.803 0 1 DDAF COc1cc([S@](C)=O)ccc1-c1nc2c(N)cncc2[nH]1 26287943 DOKMRRCPRGRZRC-OAQYLSRUSA-N 302.359 1.953 0 1 DDAF CCN1CC(C)(C)OC(=O)[C@@H]1CC(=O)Nc1c(C)noc1C 117793586 WTULHPZJAIBDIA-NSHDSACASA-N 309.366 1.646 0 1 DDAF CC(=O)NCn1cc(-c2ccc(-c3cncnc3)cc2)c(=O)o1 28523779 DAOIYBJOESMNEI-UHFFFAOYSA-N 310.313 1.659 0 1 DDAF CC(=O)N1CCOc2cc(S(=O)(=O)N3CCCCC3)ccc21 20488390 DLEJSXUROLQUCJ-UHFFFAOYSA-N 324.402 1.607 0 1 DDAF Nc1ncnc2c(CN3C[C@H](C4CCCC4)[C@@H](O)C3)c[nH]c12 64573987 JLVRXMKNZWZPTP-OLZOCXBDSA-N 301.394 1.523 0 1 DDAF COC[C@@H]1CCCN1Cc1nc(C2(O)CCNCC2)cs1 2356307306 RMHAPOHYFFOTIQ-LBPRGKRZSA-N 311.451 1.325 0 1 DDAF C[C@H]1CC[C@H](O)C=CC(=O)O[C@H](C)CCC(=O)CCC(=O)O1 2356550955 WCNKBOWCFNTFNP-DYEKYZERSA-N 312.362 1.690 0 1 DDAF C[C@H](NC(C)(C)C)[C@H](O)COc1ccc(CC(N)=O)cc1F 28767330 PIJZGVDCNMRJPW-GXFFZTMASA-N 312.385 1.370 0 1 DDAF Cc1nc(CN)cc(NCc2ccc3c(c2)n(C)c(=O)n3C)n1 39543816 NPTDLQPAGZANRW-UHFFFAOYSA-N 312.377 1.046 0 1 DDAF C=C(C=O)[C@@H]1CC[C@H]2C(=O)c3cc(O)ccc3O[C@]2(O)C1=O 15251920 OWPIQJAXQUDFDL-PKWAYOAASA-N 302.282 1.006 0 1 DDAF biogenic Oc1ccc2c(c1)OC[C@@](O)(c1cc3c(cc1O)OCO3)C2 14814775 HQMOTYNSXCURDB-MRXNPFEDSA-N 302.282 1.649 0 1 DDAF biogenic C[C@@H]1CC([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@H]1O 299806841 YGOWZTFXHHQUBR-OTYXRUKQSA-N 324.768 1.657 0 1 DDAF Cn1nnc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1C(F)F 587128786 QOSKEHCDDRAAEQ-UHFFFAOYSA-N 305.248 1.878 0 1 DDAF COc1ccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2n1 587140117 CBQRBIKFKHFNCU-UHFFFAOYSA-N 322.321 1.420 0 1 DDAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2cnnc(O)c2[nH]1 587051509 DEVSDEYFTJVLQX-MRVPVSSYSA-N 305.725 1.660 0 1 DDAF O=C1COc2cc3[nH]c(C[S@](=O)CC4CC4)nc3cc2N1 586960136 SOOJWXKSEXFROZ-OAQYLSRUSA-N 305.359 1.553 0 1 DDAF C[C@]1(CO)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640566 WPUAFCNNEHNFKY-ZYHUDNBSSA-N 305.252 1.392 0 1 DDAF O=C(O)Cc1ccc2c(c1)S(=O)(=O)Cc1ccccc1C2=O 169322800 YZXFYQKTNLYIBK-UHFFFAOYSA-N 316.334 1.832 0 1 DDAF COc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1 13642886 PKJGSRHYDOGGLB-UHFFFAOYSA-N 308.297 1.311 0 1 DDAF CC1(C)[C@H]2CC[C@]1(C)C(=O)N(NC(=O)c1cccnc1)C2=O 2060157 RSDPGTHOPJSDHU-MEDUHNTESA-N 301.346 1.538 0 3 DDAF Cn1cncc1[C@]1(O)C[C@H]2C(=O)CC[C@@H](O)N1c1ccccc12 2356447978 KXULKHDBJWRXDY-CSMYWGQOSA-N 313.357 1.240 0 1 DDAF CC1=NS(=O)(=O)c2cnccc2N1N1[C@H]2CCC[C@@H]1CC2 28013730 RTFHIGIVIHLOCT-TXEJJXNPSA-N 306.391 1.941 0 1 DDAF CCN1CCC[C@@H](NC(=O)c2cc3[nH]nnc3cc2OC)C1 29570061 TXOBZUINORLEPB-SNVBAGLBSA-N 303.366 1.181 0 1 DDAF CCOC(=O)[C@]1(C)CCN1C(=O)c1ccc(OC)cc1OC 61930668 JJMXVGNHJQJSPV-INIZCTEOSA-N 307.346 1.872 0 3 DDAF Cc1cc(NCCNS(C)(=O)=O)nc2cc3c(cc12)CCC3 65459075 WYXMHNYUNWRKOB-UHFFFAOYSA-N 319.430 1.993 0 1 DDAF CC(C)N1C(=O)[C@H]2NCC[C@H]2N(Cc2cccc(F)c2)C1=O 4236337 HZSSQVPBCAXSDG-KGLIPLIRSA-N 305.353 1.729 0 1 DDAF biogenic O=C1c2c(O)cc(O)c(O)c2O[C@H](c2ccc(O)cc2)[C@@H]1O 14644001 YOTJHIQKUFOLIM-ZIAGYGMSSA-N 304.254 1.186 0 1 DDAF biogenic COC(=O)[C@@]1(O)C(Cl)=Cc2oc3cccc(O)c3c(=O)c21 13407016 BRVCZJVNBKLHKH-CQSZACIVSA-N 308.673 1.453 0 1 DDAF biogenic CC(=O)N1CCN(c2ccc3[nH]c(=O)c(C(C)C)nc3n2)CC1 82231494 ZSIMGMIXYRTBBX-UHFFFAOYSA-N 315.377 1.110 0 1 DDAF COCCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)C[C@@H](C)N2 82206996 CHURPXWQBIXHDA-LLVKDONJSA-N 324.425 1.319 0 1 DDAF O=C(NCC[C@@H](CC(=O)C(=O)O)C(=O)O)OCc1ccccc1 95595418 ZUYKDYDSVJQYRJ-NSHDSACASA-N 323.301 1.048 0 1 DDAF NC(=O)c1cccc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c12 587250440 ULODUDHHNDLQDB-UHFFFAOYSA-N 310.313 1.538 0 1 DDAF CCS(=O)(=O)c1ccc2nc(/C=C/S(C)(=O)=O)[nH]c2c1 586926307 NCMFUDGCOZIRJU-VOTSOKGWSA-N 314.388 1.372 0 1 DDAF C[C@H](F)[C@H](N)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587121934 AOOUXSIGDDIYEB-XVKPBYJWSA-N 300.359 1.171 0 1 DDAF COC(=O)c1cc2[nH]c(C3(O)CCOCC3)nc2cc1OC 586913145 ISLRBAVCYUHFPW-UHFFFAOYSA-N 306.318 1.356 0 1 DDAF C[C@]1(c2nc3c(N)ncnc3[nH]2)C=C(c2ccccc2F)NO1 587154066 CIYCBPZNABKQSW-OAHLLOKOSA-N 312.308 1.865 0 1 DDAF CC(=O)c1ccc(N2C[C@H](COP(=O)(O)O)OC2=O)cc1 11524511 QSQNZCCJOQAOMU-LLVKDONJSA-N 315.218 1.324 0 1 DDAF COc1cc([C@H](O)[C@@H](CO)c2ccc(O)c(OC)c2)ccc1O 13378087 DFUOJBWSSSODTR-SJCJKPOMSA-N 320.341 1.925 0 1 DDAF biogenic,in-vitro CCc1ccccc1NC(=O)Cn1nnc(-c2cccnc2)n1 416994 FGGWAFHZJWJMPL-UHFFFAOYSA-N 308.345 1.936 0 3 DDAF Cc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)c2ccncc2)cc1 2356395397 PKGPFSLKAVRLQC-LUKYLMHMSA-N 312.369 1.398 0 1 DDAF CC[C@@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O 3894642 MUZDMIWGSZQLNO-RISCZKNCSA-N 310.419 1.288 0 1 DDAF CCCCn1c(=O)c2oc3ccccc3c2n(CC(N)=O)c1=O 6858505 XBXLNPXKBQGTPF-UHFFFAOYSA-N 315.329 1.195 0 1 DDAF OCCOCn1cc(Br)c2c(Cl)ncnc21 26184655 CIKIWGITFKUTQQ-UHFFFAOYSA-N 306.547 1.814 0 1 DDAF COC(=O)C[C@H]1CN(C)C(=O)c2cc(Br)cn21 2356458706 REOMVCKJYOXRNQ-QMMMGPOBSA-N 301.140 1.440 0 1 DDAF Cc1cnc(N2CCC[C@H](C(N)=O)C2)nc1NC[C@@H]1CCCO1 82203289 CXZQBQLQPCYKDF-STQMWFEESA-N 319.409 1.078 0 1 DDAF O=C(O[C@H]1Cc2ccccc2C[C@H]1O)c1cc(O)cc(O)c1 45336103 JCMMUIGCQSDJNQ-CVEARBPZSA-N 300.310 1.783 0 1 DDAF CC[C@H](C)C[C@@H](C)/C=C\[C@H]1OC2=C(C(=O)O[C@@H]2C)[C@@H](O)[C@@H]1O 139113482 ZDQYHGQAFAMSQQ-ZISLIYHCSA-N 310.390 1.935 0 1 DDAF O=C1NCCOCc2cn(nn2)CC[C@@H]1Cc1ccccc1 95662323 ACOONYMMYCEDHD-CQSZACIVSA-N 300.362 1.174 0 1 DDAF Cc1nc(-c2cnn3c2[nH][n+](=O)c2ccc(Cl)cc23)no1 377810360 XAFVHEWOGKBXFC-UHFFFAOYSA-N 303.689 1.742 0 1 DDAF CCN1C[C@@H]2[C@@H](C1)[C@H](OC)CCN2C(=O)Cc1ccsc1 299842007 IESDQBOTVCTTTC-RBSFLKMASA-N 308.447 1.858 0 1 DDAF CC(C)CCNC(=O)c1[nH]c(-c2cccs2)nc(=O)c1O 473088404 NTGFUEWACPUNSW-UHFFFAOYSA-N 307.375 1.980 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(CO)c2ccccc21 587400435 PIBZARIDHNORSH-SFHVURJKSA-N 324.336 1.734 0 1 DDAF Oc1cc(O)nc(SCc2nc3c(Cl)ncnc3[nH]2)n1 586966749 MKLMSJVMBOEKLZ-UHFFFAOYSA-N 310.726 1.500 0 1 DDAF C[C@H](Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)N(C)C 587191608 NFRJPPBINDVUJL-SNVBAGLBSA-N 310.423 1.306 0 1 DDAF COC(=O)c1sc2c(c1CC(=O)O)C(=O)NC(=C1CC1)N2 958054817 BUFUVWHZMNSGGA-UHFFFAOYSA-N 308.315 1.323 0 1 DDAF CCOC(=O)[C@@H]1COCC[C@]12c1c(N)ccc3c1CCN2C3 962964837 ZXCUTIXYRWKQHS-SUMWQHHRSA-N 302.374 1.435 0 1 DDAF O=C(O)Cc1cccc(CCn2cnc3c2NC=NC[C@@H]3O)c1 13807540 YTFAUKTYSFFEMW-ZDUSSCGKSA-N 314.345 1.240 0 1 DDAF CO[C@H]1C=CC2=CC(=O)N3CCc4cc5c(cc4[C@]23C1)OCO5 15203856 RNCIERMYMLFYAO-UGSOOPFHSA-N 311.337 1.910 0 1 DDAF biogenic,in-vitro COc1cc(O)cc2c1C(=O)[C@](O)(Cc1ccc(O)cc1O)O2 202171652 SSZOYXMBQZAJMD-INIZCTEOSA-N 318.281 1.318 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCC2)[C@H]1O)c1ccccc1 2356302407 URYDPJQNQWRJML-OWCLPIDISA-N 304.390 1.077 0 1 DDAF COC(=O)[C@]1(O)C[C@@H]2O[C@@H](C)[C@H](C)c3c(C)c(O)cc(c32)O1 2356326683 YEZMCYKWBDSBML-KFEZDFCWSA-N 308.330 1.908 0 1 DDAF C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)C1 6973970 HHMVXNFOMFWZJC-SNVBAGLBSA-N 323.374 1.451 0 3 DDAF CCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CCC1CCCCC1 27990339 FTEAJCSDTYPUST-YUTCNCBUSA-N 314.426 1.103 0 1 DDAF O=C(c1ccccc1)c1ccc(O)c(NC(CO)CO)c1O 26737440 ZUYQBSAPJSDHFS-UHFFFAOYSA-N 303.314 1.094 0 1 DDAF CCOC(=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26576124 YMGKMEBBAVAGTK-ZDUSSCGKSA-N 306.318 1.325 0 1 DDAF CN(C)CC(C)(C)CNC(=O)c1c[nH]c2cc(F)ccc2c1=O 28474550 SNWKPHHQMUIYKG-UHFFFAOYSA-N 319.380 1.985 0 1 DDAF OCC=C1CN2CC[C@]34c5ccccc5N[C@@H]3[C@@H](CO)[C@H]1C[C@@H]24 2356536376 TWZXGHUORNLMGZ-YFYRFGBOSA-N 312.413 1.354 0 1 DDAF CC=CC1=CN2C(=O)c3cc(OC)c(O)cc3N[C@@H](O)[C@H]2C1 2356827660 INZILOLDAGSVRR-DOMZBBRYSA-N 302.330 1.819 0 1 DDAF C=C[C@]12COC(=O)C(=C)[C@@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@@H](OC(C)=O)C2 14828410 ZYKHFUSRXBMQQA-REVBEMBVSA-N 318.325 1.321 0 1 DDAF biogenic O=C(O)c1ccc(SC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 42922571 RUBRTDOLPIMMLJ-QMMMGPOBSA-N 318.263 1.262 0 1 DDAF C/C=C/c1ccc([C@H]2[C@@H](CO)N[C@@H]2CNC(=O)C2CC2)cc1 95666991 ZATIPKXIWSDXDJ-WLJXVMBLSA-N 300.402 1.662 0 1 DDAF CN1CCC2=CC[C@H]3O[C@H](O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 238777516 FUVJDWFLSZRIQX-YYQUZTFQSA-N 301.342 1.923 0 1 DDAF COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]2ON=C(c3ccc(C)cc3)[C@@H]12 653795238 JDCNIOMFRGIMFP-KYEXWDHISA-N 317.341 1.696 0 1 DDAF CO[C@@H](C)COC1CCC(c2nc3c(O)nc(O)nc3[nH]2)CC1 587950909 DZXFEAKWMJNMPP-IDKOKCKLSA-N 322.365 1.842 0 1 DDAF Nc1ncnc(Cl)c1[C@@H]1NCCc2nc3ccccn3c21 962988779 YSCDVQKPIPNIGZ-NSHDSACASA-N 300.753 1.595 0 1 DDAF Cc1c2c(nn1C)[C@H](c1ccc3nccnc3c1)N[C@H](C(=O)O)C2 962715983 TULVMRABXLLGMG-GJZGRUSLSA-N 323.356 1.360 0 1 DDAF C[C@@H](NC(=O)N=c1cc2[nH]ncc2c(CO)[nH]1)c1ccccc1 1857590993 RAXZSEGXMBWYQK-SNVBAGLBSA-N 311.345 1.755 0 1 DDAF CCn1c(=O)c2ccccc2n(-c2cccc(C(=O)OC)c2)c1=O 13820135 UKKGGULDZFNIHG-UHFFFAOYSA-N 324.336 1.959 0 1 DDAF CC(C)[C@H](c1nnnn1CCc1ccccc1)N1CCOCC1 19446029 FOQJIOJRGIQLFL-MRXNPFEDSA-N 315.421 1.945 0 3 DDAF O=C1[C@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1O 169720722 QDSAUUOUBPKTKQ-UKRRQHHQSA-N 304.254 1.245 0 1 DDAF COCC(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1 3956294 QBUVSPIWQHIOCF-UHFFFAOYSA-N 317.433 1.933 0 1 DDAF C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)N1CCOCC1 2356294563 QALMTDYHUQDIPJ-LLVKDONJSA-N 302.330 1.867 0 1 DDAF O=C1CN(CCN2CC(=O)Oc3ccccc32)c2ccccc2O1 28238406 PJDMABBXZVFPBN-UHFFFAOYSA-N 324.336 1.838 0 1 DDAF CC1(C)C[C@]12NC(=O)N(NC(=O)c1ccc(Cl)cc1)C2=O 66252210 JQVZLXXLTLNUSJ-CQSZACIVSA-N 307.737 1.705 0 1 DDAF C[C@H](CCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O 2356738405 MWGRRKDIJLJLMO-ZHZXCYKASA-N 302.367 1.449 0 1 DDAF CC[C@H](O)[C@@H]1C[C@H]2OC(=O)c3c(cc(OC)c(OC)c3O)[C@H]2O1 2356741980 IELGRTIPFVIRGM-HFAYUQKSSA-N 324.329 1.549 0 1 DDAF CN(C[C@@](C)(O)c1ccccc1)S(=O)(=O)c1ccc(O)cc1 72126215 JWCFWKZDHJGUMW-MRXNPFEDSA-N 321.398 1.920 0 1 DDAF COC(=O)c1cc2c(cn1)CCN1CC=C3C=C[C@H](OC)C[C@@]321 15203474 KCJQBANVNQOQJT-KBXCAEBGSA-N 312.369 1.837 0 1 DDAF biogenic COCCN1CC[C@@]2(C)c3cc(C(N)=O)ccc3C[C@@H]1[C@@H]2C 223054044 SITDOBWLTOMKHJ-BJOOFOGMSA-N 302.418 1.956 0 1 DDAF CSCCc1nc2nc(N3CCC(O)CC3)ccc2[nH]c1=O 82231592 QMNYEYVNRDTZES-UHFFFAOYSA-N 320.418 1.185 0 1 DDAF OC[C@@H](O)[C@H](O)c1nc2ccc(SC(F)(F)F)cc2[nH]1 586889812 LRSXBEUYTCKVNX-BDAKNGLRSA-N 308.281 1.561 0 1 DDAF CCOC(=O)[C@@H]1C(=O)N(C)[C@@]2(C)C[C@@H]1c1cc(OC)ccc1O2 13147456 NAYYOQYNRDLMCZ-HACGYAERSA-N 319.357 1.929 0 1 DDAF CCNC(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccccc1F 2356295951 YUHXRAVWRTVIFB-KBPBESRZSA-N 307.369 1.213 0 1 DDAF O=C(c1cccc(F)c1)N1CCOC[C@@H](Oc2cnccn2)C1 2356287169 DJUVWZQXBICCCP-AWEZNQCLSA-N 317.320 1.536 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O)Nc1nccs1 104053755 PPKIUAMTMFUVDD-FSZOTQKASA-N 317.370 1.279 0 1 DDAF COc1ccc(-c2ccc3c(n2)CCC(CO)(CO)C3=O)cc1 66077285 CLNISOLEXONWRQ-UHFFFAOYSA-N 313.353 1.857 0 1 DDAF CCCNC(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1ccccc1 2356661090 XYPLFMPLIUZULG-CABCVRRESA-N 303.406 1.464 0 1 DDAF COC(=O)[C@@H]1[C@H](C(=O)Oc2ccccc2)C[C@H]2CC[C@H]1N2C 211396797 QBYGRJQJEUUFHI-NMFUWQPSSA-N 303.358 1.864 0 1 DDAF in-vitro CC1CCN(C(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)CC1 195344395 UAFUHRNSFDJSIU-XOUADPBQSA-N 316.401 1.442 0 1 DDAF COc1cc(OC)c2c(c1)C(=O)[C@H]1C[C@@](C)(O)OC[C@@H]1[C@H]2O 238733294 QZSXFCXNYYUIPY-QMMBQJITSA-N 308.330 1.295 0 1 DDAF O=C(c1cn[nH]c1)c1cc2c(Nc3ccncc3)ncnn2c1 299830173 LJSQXCSAHHVKTQ-UHFFFAOYSA-N 305.301 1.822 0 1 DDAF CS(=O)(=O)/C=C/c1nc2cc(Br)cnc2[nH]1 586923488 NIZOXIIFXWJKIP-NSCUHMNNSA-N 302.153 1.736 0 1 DDAF Cc1ccc([C@@H](C)[C@H](O)c2nc3c(O)nc(O)nc3[nH]2)cc1 586886791 HAKJPKBEMDVUPJ-KCJUWKMLSA-N 300.318 1.910 0 1 DDAF O=C(O)[C@@](F)(Cc1cnc2cc(Cl)ccn12)P(=O)(O)O 1772577165 WHHPHSBSSHREPC-SNVBAGLBSA-N 322.616 1.458 0 1 DDAF COc1ccc(C(=O)c2cccc(OS(N)(=O)=O)c2)cc1 13444969 ARBLJGHHCKHHLN-UHFFFAOYSA-N 307.327 1.509 0 1 DDAF in-vivo N[C@@H](CC(=O)N1CCn2nccc21)Cc1cc(F)ccc1F 14958996 ONDNTJVJKCMOFN-GFCCVEGCSA-N 306.316 1.468 0 1 DDAF COc1cc2c(c(O)c1OC)[C@@]13CC[C@H](O)C[C@H]1N(CC3)C2 169430225 GJVMURNWRGFMHH-XTQGRXLLSA-N 305.374 1.780 0 1 DDAF C[C@@H]1CC[C@@H]2[C@@]3(C)C[C@@]45C[C@@]12O[C@@]4(O3)[C@@]1(O)CO[C@@H](C1)C5=O 2356325377 OMYJHQHPTYBHRZ-YWHRROPXSA-N 306.358 1.170 0 1 DDAF COCCn1c(=O)c(-c2cccs2)nc2cnc(OC)nc21 4239151 QSXOKPCBVJWDOU-UHFFFAOYSA-N 318.358 1.570 0 1 DDAF O=c1[nH]c2nonc2nc1Nc1ccccc1OC(F)(F)F 1911571694 OYHHINPYSSOXDH-UHFFFAOYSA-N 313.195 1.948 0 1 DDAF N=C(N)c1ccc(-c2cc(-c3cccc(C(=N)N)c3)no2)nc1 103228032 DHISYQTYNKQMED-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF CN1[C@H]2CC[C@H]1CC(NC(=O)n1c(=O)n(C)c3ccccc31)C2 100649579 VRNKYDQICWUWIX-STQMWFEESA-N 314.389 1.523 0 1 DDAF O=C(N[C@@H]1CCN2CCC[C@@H]1C2)n1c(=O)[nH]c2ccccc21 26184769 DKRKNZHSEYJCMQ-VXGBXAGGSA-N 300.362 1.372 0 1 DDAF Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2C[C@H]1CCCOC1 71316746 LFMHTVKAPVSJBZ-SSDOTTSWSA-N 316.283 1.752 0 1 DDAF C=C1[C@H](O)C[C@H](OC(C)=O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 15056068 SLOXZTURMQKWSH-MHEPXYBSSA-N 308.374 1.833 0 1 DDAF biogenic C[C@@H]1COCn2nncc2CC[C@H](Cc2ccccc2)C(=O)N1 95664076 YQNCRNVEJYAALV-UKRRQHHQSA-N 314.389 1.562 0 1 DDAF COC(=O)[C@@H]1Cc2nc3cccc4c3c(c2[C@@H]1C(=O)OC)CC4 587213754 KZRPPFFLFLTJKY-BDJLRTHQSA-N 311.337 1.935 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2c(O)ncnc2[nH]1 587231553 YNRJQMQQLDKRBM-VHSXEESVSA-N 319.365 1.095 0 1 DDAF CC(C)(C)c1ccc2nc([C@@H](N)CCCNC(N)=O)[nH]c2n1 587259897 OSRWBXQJAQCOQQ-VIFPVBQESA-N 304.398 1.704 0 1 DDAF COc1cc2c3c(c1)O[C@]1(C=C(C(=O)O)OC1(C)C)[C@@H](C2)C3=O 587456207 SUCKENJRCPDAJS-DYZYQPBXSA-N 316.309 1.959 0 1 DDAF CC(=O)O[C@@H]1/C=C(\C)C[C@H](O)C2=C(CO)C(=O)O[C@@H]2/C=C(\C)C1 14808868 XHKCOBKECLRESI-DAHGAPSDSA-N 322.357 1.180 0 1 DDAF C/C=C(\C)C(=O)N[C@@H](CCCO)NC(=O)/C=C/c1ccccc1 15150780 JMDVMZLAYKHRCD-MFHXFDOCSA-N 316.401 1.997 0 1 DDAF C=C(C=O)[C@@H]1CC[C@@H]2C(=O)c3cc(O)ccc3O[C@@]2(O)C1=O 15251932 OWPIQJAXQUDFDL-KANYHAFZSA-N 302.282 1.006 0 1 DDAF biogenic CCCCOc1ccc(CNc2c(N(C)O)c(=O)c2=O)cc1 169303603 DLAIPRPJOQRLRR-UHFFFAOYSA-N 304.346 1.899 0 1 DDAF C[C@H]1CC[C@H](n2cnc(C[C@@H](C(=O)O)N3CC[C@H](N)C3)c2)CC1 169698768 VWNRFOAGDPZBET-UGQVUOCMSA-N 320.437 1.663 0 1 DDAF Cc1nn(-c2ccccc2)nc1COc1cc(=N)[nH]c2[nH]nnc12 1857616680 JBOLAMDGILAMOV-UHFFFAOYSA-N 322.332 1.234 0 1 DDAF O=c1cccccc1NCCOCCNc1cccccc1=O 1613626 WQUDKKXCMOFMGW-UHFFFAOYSA-N 312.369 1.948 0 1 DDAF NC(=O)[C@H]1CS[C@@]2(c3ccccc3)c3ccccc3C(=O)N12 6582316 ZINJLUPMQLTYBO-PBHICJAKSA-N 310.378 1.944 0 1 DDAF C[C@H]1CCCN(C(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)C1 103946660 RSSOOQUBILUKLO-IICXDKKESA-N 316.401 1.442 0 1 DDAF COC(=O)N[C@@H](c1ccccc1)[C@@]1(C(=O)OC)CCCC1=O 7992223 HIRWYTTUEWPUBN-XJKSGUPXSA-N 305.330 1.996 0 1 DDAF Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCOC1 8581923 MRZVUZUMBCEAGI-SECBINFHSA-N 315.308 1.882 0 1 DDAF CC(=O)N1[C@@H]([C@H]2C(=O)NN=C2C)C[C@H](C)N1c1ccccc1 104677718 GJWXMZDCVDRMMW-VQISRLSMSA-N 300.362 1.539 0 1 DDAF CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(F)c(Cl)c1 115736648 UWMUCMPSPOTJSE-FZMZJTMJSA-N 300.761 1.892 0 1 DDAF CC(C)(C)S(=O)(=O)N1Cc2cc(CO)ccc2[C@H]1CCO 61924380 RXECPEZCCIPXIX-CQSZACIVSA-N 313.419 1.546 0 3 DDAF COc1ccc(-n2c(C3=NNC(=O)CC3)n[nH]c2=S)cc1 40587682 WWAHXPRCKSTWNP-UHFFFAOYSA-N 303.347 1.553 0 1 DDAF CCOC(=O)CCc1nc2nc(N(C)C(C)C)ccc2[nH]c1=O 82231418 XSYCSZXHRDUKTO-UHFFFAOYSA-N 318.377 1.658 0 1 DDAF O=C1c2cccc3cnn(c23)CCN1CC12CCN(CC1)CC2 198050083 MUFQWBWNQHXWKT-UHFFFAOYSA-N 310.401 1.978 0 1 DDAF C[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCN 82083391 ONWNRXUAMNJHMH-QMMMGPOBSA-N 309.347 1.023 0 1 DDAF CCCN1CN[C@H]2[C@@H](C1)C(=O)NC(=O)N2c1ccccc1F 618011943 DPNKBECFCNJAPO-ZWNOBZJWSA-N 306.341 1.097 0 1 DDAF CC[C@H](C(=O)NCc1ccccc1Cl)N1C(=O)CCC1=O 299867591 QIZQMUAKHGUJAP-GFCCVEGCSA-N 308.765 1.884 0 1 DDAF O=C(C[C@H]1COC[C@H]2CN(CC3CC3)C[C@@H]12)N1CCCCO1 299843564 UDVALSCZZHUGFS-XHSDSOJGSA-N 308.422 1.535 0 1 DDAF COC(=O)c1n[nH]cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437935 BQCODLIBPPCFKS-PSLIRLAXSA-N 314.297 1.694 0 1 DDAF c1cc2nc(C[C@H]3COCCO3)[nH]c2cc1CN1CCOCC1 586911427 YCBYLZAPLBOTDQ-AWEZNQCLSA-N 317.389 1.353 0 1 DDAF COc1cc2c3c(c1)OC1(CCC(C(N)=O)CC1)[C@@H](C2)C3=O 587431938 IQJSAABUKQNGKZ-SONWAFBRSA-N 301.342 1.857 0 1 DDAF O=C(NCc1ccccc1)c1nc2c(=O)[nH]c3ccccc3n2n1 13677450 HFFLVEUMMZNPPE-UHFFFAOYSA-N 319.324 1.501 0 1 DDAF CCO[C@@]1(C)CC2=C(C(=O)O[C@@H]2O)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]21 14812978 IDDBBUFMGHTVDX-QQJGRGIQSA-N 310.390 1.770 0 1 DDAF CCCCC[C@@H](C)NC(=O)c1cn(C)nc1OS(C)(=O)=O 103290659 AHHHYWRXSDPELE-SNVBAGLBSA-N 317.411 1.457 0 1 DDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@H]1O 2356302243 POCOPVKVDQUAMH-IJEWVQPXSA-N 312.454 1.589 0 1 DDAF CN1CC(c2cc(OCc3ccc(F)cc3)ncn2)=C(O)C1=O 28649599 MASWOMIZSSPXFG-UHFFFAOYSA-N 315.304 1.936 0 1 DDAF CCN1CCCC[C@@H](NC(=O)c2cc3[nH]nnc3cc2OC)C1 26151587 BGULOBIRXSRYQJ-LLVKDONJSA-N 317.393 1.571 0 1 DDAF COc1ccc(/C=C/C(=O)O[C@@H]2CC[C@H](O)[C@@H]2O)cc1OC 36471042 HAHRBNYTEVACNJ-SLRXXTOOSA-N 308.330 1.144 0 1 DDAF biogenic,in-vitro CCCn1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O 38143443 BTTUXHIWBVVISX-UHFFFAOYSA-N 313.386 1.766 0 1 DDAF CC(=O)Nc1cn2cc(/C=C3\SC(=O)NC3=O)ccc2n1 73162622 CCECKHDWHUIQQG-WTKPLQERSA-N 302.315 1.617 0 1 DDAF in-vitro N[C@H](CNC(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1)C(=O)O 42989084 QUGRMDMKVCQLLE-MRVPVSSYSA-N 316.144 1.616 0 1 DDAF CC1=C(C(=O)OC2CCCC2)[C@@H](C(=O)c2ccoc2)NC(=O)N1 40766751 SSYCNCQERNTKHN-ZDUSSCGKSA-N 318.329 1.904 0 1 DDAF C[C@]12CC[C@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43CO)[C@H]1C[C@@H](O)C2=O 255205104 DAFZPRAMJKYZNI-IIYJRBSRSA-N 320.429 1.822 0 1 DDAF COC(=O)c1cc2nc(-c3cccc(N)c3C(=O)O)[nH]c2cn1 587250997 VWTYOPAUTVSFFP-UHFFFAOYSA-N 312.285 1.692 0 1 DDAF CO[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12 5434193 RQMAZBSWRAFCAP-GBJTYRQASA-N 305.378 1.727 0 1 DDAF biogenic CN(C(=O)N1CC(Oc2ccccc2)C1)[C@@H]1CCN(C#N)C1 1857554313 PFTMLHQTEZRXGH-CYBMUJFWSA-N 300.362 1.357 0 1 DDAF O=C1c2[nH]cnc2N(Cc2ccc(Cl)cc2)C2=NCCN12 28219052 FEQQAUGJYYIJOZ-UHFFFAOYSA-N 301.737 1.895 0 1 DDAF COC(=O)CNC(=O)[C@@]1(C)C=CC2(CCCCC2)N1C(C)=O 7992748 NXMNEWIRBWHNHM-OAHLLOKOSA-N 308.378 1.156 0 1 DDAF O=C(O)CC(=O)Nc1cccnc1C(=O)Nc1nccs1 28333865 VVPACZQDZGJGGY-UHFFFAOYSA-N 306.303 1.204 0 1 DDAF C[C@@]1(O)CC(=O)c2c(Cc3cc(=O)cc(O)o3)cccc2O1 13369209 PPQZSHBCSHPUFW-INIZCTEOSA-N 302.282 1.610 0 1 DDAF biogenic CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(O)[C@@H]2OC(=O)[C@@H](C)[C@@H]12 13338275 QFIKHFIONONHSR-AQHGGFBKSA-N 320.341 1.076 0 1 DDAF biogenic O=C(C1CCCC1)N1CCn2c(nnc2[C@H]2CCCNC2)C1 71985181 FRDKEFIUNOXKEM-ZDUSSCGKSA-N 303.410 1.278 0 1 DDAF O[C@H]1C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@H]1O)OCO4 136296828 OWAMFRTVMGAVTD-IEAZIUSSSA-N 303.358 1.015 0 1 DDAF C[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCN 82070586 XSHHJOYRVQWLGF-JTQLQIEISA-N 319.386 1.430 0 1 DDAF NCCC(=O)/N=c1/[nH]c2ccc(C(=O)c3ccccc3)cc2[nH]1 84706283 LSPQVFVCYDZDQE-UHFFFAOYSA-N 308.341 1.503 0 1 DDAF CC(=O)NCc1cccc(COc2nc(N)nc3[nH]cnc23)c1 95556149 AZYZDBZLSSRIBX-UHFFFAOYSA-N 312.333 1.150 0 1 DDAF O=C1COc2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2N1 587555462 OGITWENQPZGUJI-UHFFFAOYSA-N 310.269 1.434 0 1 DDAF NC(=O)c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1 586970396 ZCBHYZJVTFJFJW-UHFFFAOYSA-N 300.343 1.588 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(S(C)(=O)=O)CC1)O2 587411438 ZWZUISLGSMBADW-UHFFFAOYSA-N 324.402 1.337 0 1 DDAF Cc1cc2c(cc1O)C1(CCC(N(C)C)CC1)N[C@H](C(=O)O)C2 963556362 XCXMWOVUVPKUML-DBQDNQAGSA-N 318.417 1.999 0 1 DDAF O=C(NCCC1CCCC1)[C@@]1(O)CCN(c2ccccc2)C1=O 147094858 GLQVGHCZPIKTMC-SFHVURJKSA-N 316.401 1.851 0 1 DDAF CCCC(=O)OCSc1ccccc1C(=O)OCC(N)=O 1857620035 ZGKUDXBZJBBKSN-UHFFFAOYSA-N 311.359 1.722 0 1 DDAF O=c1[nH]c2cc(Cl)c(Cl)c(Cn3cnnc3)c2[nH]c1=O 13862996 GYDNMXWWAARFNV-UHFFFAOYSA-N 312.116 1.163 0 1 DDAF Cc1cccc(C(=O)N2C[C@H]3[C@H](CC(=O)NC(C)C)[C@H]3C2)n1 503757400 GUAGOGSZVFZLDZ-ZSOGYDGISA-N 301.390 1.623 0 1 DDAF CC(C)(C)c1noc(-c2ccoc2)c1C(=O)NC[C@H](O)CO 776321 KDABNODBYJVDRG-JTQLQIEISA-N 308.334 1.315 0 1 DDAF Oc1ccc(C[C@@H]2CO[C@@](O)(Cc3ccc(O)cc3)CN2)cc1 2356414108 GGIYUDIPLHDPCV-QAPCUYQASA-N 315.369 1.560 0 1 DDAF O[C@H]1[C@H](n2cccn2)[C@H]2OC[C@@H](O2)[C@@H]1NCC1CCCCC1 2356296272 LBFBYZLLIJJZRO-CWVYHPPDSA-N 307.394 1.079 0 1 DDAF CCOC(=O)c1c(N2CCCC2)c2cccnc2n(C)c1=O 26380561 CVSSHCUZZVZYRD-UHFFFAOYSA-N 301.346 1.710 0 1 DDAF O=P(O)(O)[C@H](F)c1ccc([C@H](F)P(=O)(O)O)cc1 27558967 QHMFBRKTZSWNGJ-OCAPTIKFSA-N 302.106 1.978 0 1 DDAF O=C(NO)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 28112553 LMAHRSNQIWHOPU-HNNXBMFYSA-N 313.357 1.603 0 1 DDAF OC[C@H]1[C@H](Cc2ccnc(C3CC3)n2)[C@@H](NC2CCC2)C[C@H]1O 2356319373 BTALCSHUJYJJAI-LUKYLMHMSA-N 317.433 1.397 0 1 DDAF O[C@@H]1[C@H](NC2CCCC2)[C@H]2CO[C@@H](O2)[C@H]1n1cc(Cl)cn1 2356479455 QODPUSBWYCAPTA-RGDJUOJXSA-N 313.785 1.094 0 1 DDAF CC(C)CC(=O)NC[C@@H]1CC[C@@H](NC(=O)CC(C)C)[C@@H](O)O1 2356793518 HIIWEHZRIHKXLI-ZENOOKHLSA-N 314.426 1.177 0 1 DDAF Cn1cnc(C(=O)CCc2ccccc2N2C(=O)CC[C@H]2O)c1 85997805 XVJQALIAGXWJRO-MRXNPFEDSA-N 313.357 1.681 0 1 DDAF CC[C@H](O)[C@@H]1CC=C[C@@H]2CC(=O)NCCCNCCCCN21 238789831 VCOSELLDCZPJEJ-PMPSAXMXSA-N 309.454 1.036 0 1 DDAF Cc1cc2c(cc1C)-c1nnnn1[C@H](N1CCCCC1)C(=O)N2 95599128 AAUBUGPHBKEZIJ-INIZCTEOSA-N 312.377 1.894 0 1 DDAF CC1(C)[C@@H]2CC[C@@]1(C(=O)O)c1nc3nc(O)nc(O)c3cc12 587560335 FZGBZXNSBJUNTF-GLEZIHRCSA-N 301.302 1.676 0 1 DDAF NC(=O)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586966260 CWSNGJCDASAEDE-UHFFFAOYSA-N 317.330 1.155 0 1 DDAF NC(=O)C[C@@]1(C(=O)O)CCCc2c1nc1cccc3c1c2CC3 587211458 QPHBEBGNTJDDIR-SFHVURJKSA-N 310.353 1.868 0 1 DDAF O=S(=O)(O)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586895679 SVUYFPFLUPDPCC-UHFFFAOYSA-N 304.327 1.969 0 1 DDAF NCCOCCOCCc1nc2cc(C(F)(F)F)cnc2[nH]1 587245963 IMPFTIGGGZASGJ-UHFFFAOYSA-N 318.299 1.511 0 1 DDAF Oc1nc(O)c2ccc(-c3cn(Cc4ccccc4)nn3)nc2n1 587558780 SUKCQBIFUSXXAQ-UHFFFAOYSA-N 320.312 1.743 0 1 DDAF CN1Cc2ccccc2N(C[C@H](O)C(F)(F)F)CCC1=O 205132057 BNTYUKKLXPBXSO-LBPRGKRZSA-N 302.296 1.778 0 1 DDAF CC(C)(C)c1noc(-c2ccsc2)c1C(=O)NC[C@@H](O)CO 776305 BPYKPOLVOSDTHM-SNVBAGLBSA-N 324.402 1.784 0 1 DDAF Cc1ccc(NC(=O)NS(=O)(=O)[C@@H]2CCCCC2=O)cc1 103215808 MFNRUJJPLCEGAA-CYBMUJFWSA-N 310.375 1.958 0 1 DDAF O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 69488833 LNRRBRYARVVNDW-UHFFFAOYSA-N 304.302 1.977 0 1 DDAF endogenous,in-vitro CC(=CCO)C(=O)NCCCCNC(=O)C=Cc1ccccc1 2356552583 VRQBQHFFHBFLQO-UHFFFAOYSA-N 316.401 1.651 0 1 DDAF CCc1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)CC[C@H](O)[C@@]2(C)[C@@H]13 2356571217 LQBKPKYDZQINOU-CSAOUQSSSA-N 318.369 1.719 0 1 DDAF CC(C)=CC(=O)O[C@@H]1CCN2CC[C@@](O)(OC(=O)C=C(C)C)[C@@H]12 2356609525 DQCGUKBSFHZCJU-KBRIMQKVSA-N 323.389 1.540 0 1 DDAF Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(-n4cccn4)cc32)cn1 71317757 IWIIEGCJOFYIEZ-UHFFFAOYSA-N 321.344 1.244 0 1 DDAF C[C@@H](CO)NC1=NS(=O)(=O)c2cc(Cl)c(Cl)cc2N1 73200240 NVMIPVFHHDSENT-YFKPBYRVSA-N 324.189 1.434 0 1 DDAF CCOC(=O)c1nnc2n(c1=O)CCN2c1cccc(Cl)c1 40866856 IAOYALCPLRYBAG-UHFFFAOYSA-N 320.736 1.620 0 1 DDAF Nc1nc(C2CC2)nc2c1nnn2C[C@@H]1OCCc2ccccc21 84668146 WXDJSDQPUGQRLB-ZDUSSCGKSA-N 322.372 1.995 0 1 DDAF CCNC(=O)CCc1nc2ccc(CC(=O)OCC)cc2[nH]1 587230469 KURMIHFXYNELSP-UHFFFAOYSA-N 303.362 1.737 0 1 DDAF Cc1nc(N(C)C)ncc1-c1nc2c(O)nc(S)nc2[nH]1 587196151 QTKMZJWTFCNJFC-UHFFFAOYSA-N 303.351 1.179 0 1 DDAF COC(=O)c1ccnc2[nH]c(-c3nc(Cl)cnc3N)nc12 587088195 UUFXPVCKPNMIJH-UHFFFAOYSA-N 304.697 1.437 0 1 DDAF CCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCC1 208586398 DUVUROKKHZRURZ-UHFFFAOYSA-N 317.397 1.454 0 1 DDAF CN1CNS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc21 169325233 YZAMCSKRNZUODT-UHFFFAOYSA-N 317.370 1.625 0 1 DDAF CNC(=O)[C@H]1C[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@@H]1O2 1857585959 YZPGPVSLJSVMSZ-AVGNSLFASA-N 307.325 1.193 0 1 DDAF O=C(O)CNS(=O)(=O)c1ccc(NCc2ccccc2)cc1 1618805 JMLOZBITCCBZRH-UHFFFAOYSA-N 320.370 1.662 0 1 DDAF Cc1c(F)ccc2[nH]c(C(=O)N3C[C@@H]4CN(C)C[C@@H]4C3)nc12 73165188 UGGVOGPIDWSWJJ-PHIMTYICSA-N 302.353 1.644 0 1 DDAF CC(=O)NC[C@@H]1Cn2c(-c3ccc4c(c3)OCO4)cnc2CO1 2356562068 MPHOOATWAUNXAR-GFCCVEGCSA-N 315.329 1.314 0 1 DDAF CC(C)C=CC(=O)N=c1ccn([C@@H]2CC[C@H](O)[C@H](C)O2)c(O)n1 2356758966 WMSKAIGBYYFTAD-HUBLWGQQSA-N 321.377 1.287 0 1 DDAF C[C@@H]1O[C@@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)CC[C@@H]3O 15217307 WGMNUJNCGZFZPD-NMLBEHRDSA-N 306.314 1.879 0 1 DDAF biogenic,in-vitro COc1c2c(c3oc(=O)ccc3c1O)O[C@@H](C(C)(C)O)CO2 14683755 WNUVTZZRMSEUGI-MRVPVSSYSA-N 308.286 1.418 0 1 DDAF biogenic Nc1n[nH]c2cc(-c3ccc(N4CCOCC4)cc3)[nH]c(=O)c12 72105389 VHLUXDYMEAMWIZ-UHFFFAOYSA-N 311.345 1.337 0 1 DDAF COc1ccc(C(=O)[C@@H](COC(C)=O)OC(C)=O)cc1OC 95639297 CCCJAULJBXHHEV-CQSZACIVSA-N 310.302 1.381 0 1 DDAF in-vitro CCOC(=O)Cc1ccc2nc([C@H]3C[C@H]3C(=O)NC)[nH]c2c1 587235663 PLMCFMGIQIKLMW-WDEREUQCSA-N 301.346 1.518 0 1 DDAF N[C@H](Cc1cscn1)c1nc2c(S)nc(S)nc2[nH]1 587028933 BSFKBCAESADUER-RXMQYKEDSA-N 310.433 1.629 0 1 DDAF CCS(=O)(=O)C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587449734 RCPKMUJGYHVLQK-IAQYHMDHSA-N 310.371 1.636 0 1 DDAF O=C1CSC[C@H](c2nc3c(Br)ccnc3[nH]2)N1 587043251 JUCDALARSADXLM-ZCFIWIBFSA-N 313.180 1.625 0 1 DDAF COC(=O)c1n[nH]cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437938 BQCODLIBPPCFKS-RFAUZJTJSA-N 314.297 1.694 0 1 DDAF O=C(N[C@@H]1CN2CCC1CC2)c1cc(Cl)cn2ccnc12 203245514 GJKKYLAFWKQEDD-CYBMUJFWSA-N 304.781 1.812 0 1 DDAF C[C@]12CC[C@H]3c4ccc(O)cc4C[C@@H](O)[C@@H]3[C@]1(O)CC[C@@H]2O 203400718 YZWSPZJJKYCEKE-FQESAXDCSA-N 304.386 1.695 0 1 DDAF CN1CCC(c2cnn(-c3nccc4c(O)ncnc34)c2)CC1 1857578445 WDLBUONJQGHSKT-UHFFFAOYSA-N 310.361 1.725 0 1 DDAF COc1cc(O)cc2c1C(=O)[C@H](O)[C@H](c1cc(O)cc(O)c1)O2 2356413092 NDNQCMSJAHWWDH-HOTGVXAUSA-N 318.281 1.489 0 1 DDAF CC(=O)O[C@@H]1C[C@H]2C(=O)[C@](C)(O)C[C@]34[C@H]2CCCN3CCC[C@@H]14 2356429418 UBLDSAQWMMWKLD-FRBIGEEJSA-N 321.417 1.523 0 1 DDAF CN(c1c(O)ccc2c1CCC[C@H]2C1=NCCN1)S(C)(=O)=O 103272277 IQEFAMIOKAKDBC-GFCCVEGCSA-N 323.418 1.210 0 1 DDAF O=c1[nH]c2cc(Cl)ccc2c(=O)n1CCCn1ccnc1 26377058 MJOKSZSSIVDGGJ-UHFFFAOYSA-N 304.737 1.630 0 1 DDAF O=C(CNc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCCC1 55662778 WQEVHVBFOBODGG-UHFFFAOYSA-N 304.272 1.213 0 1 DDAF CCNC(=O)[C@]1(C)CCN(C(=O)c2ccc(N(C)C)cc2)C1 61905606 UITJQPLSMRHKNZ-QGZVFWFLSA-N 303.406 1.741 0 3 DDAF CC=C1CN2[C@H]3C[C@@]45c6cccc(O)c6N(C)[C@@H]4[C@H]2C[C@H]1[C@@H]3[C@@H]5O 2356782921 KNDQTTHAEJUPJU-YUFKQLNMSA-N 324.424 1.862 0 1 DDAF O=C(CN1CCCC1)NN1C(=O)c2cccc3cccc(c23)C1=O 31847844 NAGIMAQCNIVXRS-UHFFFAOYSA-N 323.352 1.563 0 1 DDAF O=C([C@@H]1CCCN1C(=O)CCc1cccnc1)N1CCCC1 40810756 FUXNHMADFJBNDH-HNNXBMFYSA-N 301.390 1.628 0 1 DDAF COC(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F 139180064 CTQQZSGJHOUMON-UHFFFAOYSA-N 317.320 1.645 0 1 DDAF Cc1ccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)cc1 45387809 PJVXROVDPIVILM-UHFFFAOYSA-N 312.421 1.731 0 1 DDAF O=c1c2cc(Cl)ccc2cnn1C(=S)NC[C@@H]1CCCO1 587655146 SYMIPMBQXKZWCU-NSHDSACASA-N 323.805 1.952 0 1 DDAF O=C1O[C@@H](c2ccc3c(O)nc(O)nc3n2)Cc2ccccc21 587562933 NHNXNAHKGUPNHZ-GFCCVEGCSA-N 309.281 1.890 0 1 DDAF COC(=O)[C@@]12Oc3cc(C)cc(O)c3C(=O)[C@@H]1CC=C[C@@H]2O 14613578 SQQVLPAZXRNECF-RVIYUIFMSA-N 304.298 1.125 0 1 DDAF biogenic,in-vitro COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)C2=O)cc1 167686797 JEBOWSYUKBGGEE-MRXNPFEDSA-N 300.266 1.992 0 1 DDAF Cc1cc(=O)oc(C)c1C(=O)NC[C@H]1COc2ccccc2O1 217370 RSIOTSODQXYBHI-LBPRGKRZSA-N 315.325 1.826 0 3 DDAF O=C(NCCO)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1 4049187 MHRGQWZNOXMZOI-WBVHZDCISA-N 310.353 1.887 0 1 DDAF CC[C@@H](C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1 6893561 NBSGUVOFDJFGDN-LLVKDONJSA-N 313.423 1.718 0 3 DDAF O=c1cccc2n1C[C@@H]1C[C@@H]2CN(I)C1 101372070 FUMWGDVEPUJNAC-RKDXNWHRSA-N 316.142 1.617 0 1 DDAF O=c1c2ccccc2ccn1C[C@@]1(O)C[C@@H]2NCCC[C@@H]2O1 26576151 CDWCPJMXYFNMJW-YQQAZPJKSA-N 300.358 1.231 0 1 DDAF O=P(O)(O)Cc1cccc(C(F)(F)P(=O)(O)O)c1 27558917 RNOGMPSQXSQYIY-UHFFFAOYSA-N 302.106 1.591 0 1 DDAF CC(=O)O[C@@H]1OC(=O)[C@@](C(C)=O)(C2SCCCS2)[C@@H]1C 27857746 RTJBAPNHQTWEFG-XBURVNOZSA-N 318.416 1.840 0 1 DDAF O=C(O)Cc1ccc([C@H]2C(=O)[C@H]3SC=C[C@H]3NC2=S)cc1 28712508 IYRIFOOVYCNVAK-OSMZGAPFSA-N 319.407 1.895 0 1 DDAF Cc1nccc(C[C@@H]2[C@H](NCCC(C)(C)C)C[C@H](O)[C@H]2CO)n1 2356675526 YXZYYOQHRRWAFQ-NXOAAHMSSA-N 321.465 1.711 0 1 DDAF CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCN1C#N 40954079 ZEXMBYOEZWSCKY-GFCCVEGCSA-N 310.398 1.856 0 1 DDAF CC(=O)N(Cc1ncc(C)o1)[C@H]1CCN(Cc2nccn2C)C1 84259274 RCJNHDTZUSOHRW-AWEZNQCLSA-N 317.393 1.340 0 1 DDAF CCOC(=O)Cc1nc2nc(N(C)C(C)C)ccc2[nH]c1=O 82231411 YKTQRVNLTRFHEI-UHFFFAOYSA-N 304.350 1.268 0 1 DDAF CC[C@H]1[C@@H]2C[C@H]3C4=[N+](C)c5ccccc5[C@]45C[C@@H]([C@H]2C5=O)N3[C@@H]1O 238742537 DMFXXTQOCUUDSZ-MLVMTIFBSA-N 323.416 1.673 0 1 DDAF NC(=O)c1nnc2cc(-c3ccncc3)ccc2c1NCCO 95587432 RNEXPAVSSIKSGB-UHFFFAOYSA-N 309.329 1.195 0 1 DDAF Cc1ccc(CN2C[C@@H]3C[C@H](C(=O)NCC4CC4)N(C)[C@H]3C2)o1 299841702 CAGFHMDAUSQFND-UAGQMJEPSA-N 317.433 1.619 0 1 DDAF CS(=O)(=O)/C=C/c1nc2nc(Br)c[nH]c-2n1 586923535 PCVRIYPLHHQABP-NSCUHMNNSA-N 303.141 1.082 0 1 DDAF CCOC(=O)CCOCCCOCCc1nc2cccnc2[nH]1 587567190 FXVVLEHYXOCDNI-UHFFFAOYSA-N 321.377 1.877 0 1 DDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](O)CO)N1 587830152 BKIRSHJADAPKHY-ZKQGETEISA-N 304.159 1.517 0 1 DDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccn1 12899786 UHGLPQCRVSPWKI-AGCIHXOGSA-N 311.341 1.217 0 1 DDAF CN1C(=O)Nc2cc(Cl)c(Cl)cc2[C@]12NC(=O)NC2=O 13455990 DRJQSCFUISAEGH-NSHDSACASA-N 315.116 1.463 0 1 DDAF NC(=O)c1cccc2c(NC[C@H]3C=CC=C(NC=O)C3)ncnc12 168015557 VCASZZUAVHWYHQ-NSHDSACASA-N 323.356 1.347 0 1 DDAF O=c1cc(NC[C@@H]2CCCO2)[nH]c(=O)n1-c1ccc(Cl)cc1 252494 LINXWRXZRAEYRQ-LBPRGKRZSA-N 321.764 1.770 0 3 DDAF C[C@H](O)CC[C@H](O)C=CC(=O)O[C@H](C)CC[C@@H]1CCC(=O)O1 2356375804 HSLXLDSMIZABMH-RFQIPJPRSA-N 314.378 1.482 0 1 DDAF CC(=O)c1ccc(N2CCN(C(=O)c3cnn(C)c3)CC2)cc1 8170620 GDYDXPZGTMHEIS-UHFFFAOYSA-N 312.373 1.585 0 1 DDAF c1ccc2c(c1)CC[C@@H](CNCCCCNC1=NCCCN1)O2 26580000 ZBWDRJBBOGZQBI-INIZCTEOSA-N 316.449 1.689 0 1 DDAF O=C1C(Cl)=C(Cl)C(=O)N1c1nc(Cc2ccccc2)n[nH]1 64755202 CRGCZFIOBNXBSV-UHFFFAOYSA-N 323.139 1.958 0 1 DDAF C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 28767956 QWZUEICJMSHADB-UHFFFAOYSA-N 317.320 1.349 0 1 DDAF COc1ccc2c(c1O)C(=O)C[C@@H]1[C@](C)(O)CC[C@H](O)[C@@]21C 2356499210 YDUPBZISXGHOGG-GFOFROLCSA-N 306.358 1.767 0 1 DDAF O=P(O)(O)C(Nc1cc2ccccc2cn1)P(=O)(O)O 40764476 KRBSASQYLDARJO-UHFFFAOYSA-N 318.162 1.286 0 1 DDAF CCCCCC[C@H](O)[C@@H]1CC[C@@H]2[C@H](O)CC[C@H](O)[C@@]2(O)O1 40845957 PLZAVOYXRMPNBF-LGFJLYTPSA-N 302.411 1.317 0 1 DDAF 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Nc1nc(O)c2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2n1 587163744 VCARQLDXAITJEH-UHFFFAOYSA-N 316.296 1.351 0 1 DDAF COC(=O)C(=O)[C@H]1CCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587400612 RPHTZRSOUFKTOY-PIGZYNQJSA-N 317.341 1.823 0 1 DDAF Nc1ncnc2[nH]c([C@H]3CS[C@H](Cc4ccccc4)N3)nc12 587038551 AMHGZFHVVCZFBJ-GHMZBOCLSA-N 312.402 1.881 0 1 DDAF COC(=O)c1ccc2nc([C@H](O)C(C)(C)CO)[nH]c2c1OC 586900729 KIVXYRBKURMJJY-LBPRGKRZSA-N 308.334 1.410 0 1 DDAF Cc1ccnc2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c12 586929920 IWBSFKXLLZMUOC-UHFFFAOYSA-N 302.359 1.722 0 1 DDAF N[C@@H](Cc1ccccc1Cl)c1nc2c(O)nc(O)nc2[nH]1 587059844 ZTOCKGLYRNHQKL-QMMMGPOBSA-N 305.725 1.660 0 1 DDAF COC[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 13650120 KLTXSCJHCOYDFP-RDJZCZTQSA-N 305.374 1.158 0 1 DDAF COc1ccc(C[N@@]2C[C@H]2Cn2cnc3c(N)ncnc32)cc1 1857622688 MHVNLFZWROWZPB-QKVFXAPYSA-N 310.361 1.302 0 1 DDAF COC(=O)c1cc(OC)c(O)c2oc3c(c(=O)c12)CO[C@H](C)C3 2356470921 IDMHVJFKTOQOTJ-SSDOTTSWSA-N 320.297 1.755 0 1 DDAF C[C@@]12CC(=O)[C@H]3C[C@@]1(O)O[C@@H](O2)[C@H]3OC(=O)c1ccccc1 2356392458 CLFSAVBFICIRCY-LIDJKPORSA-N 304.298 1.025 0 1 DDAF NC(=O)CSc1nc2nncc-2c(O)n1-c1ccccc1 104704131 UJJYBNBKRWKIKR-UHFFFAOYSA-N 301.331 1.050 0 1 DDAF O=C1c2ccccc2C(=O)N1Cc1cn(-c2cccnc2)nn1 29127880 FAYSBMLHNDNRJS-UHFFFAOYSA-N 305.297 1.459 0 1 DDAF CC(C)C[C@@H](NC(=O)[C@H](C)[C@@H](N)Cc1ccccc1)C(=O)O 27420893 YBOXVEZCXQWYSX-VHDGCEQUSA-N 306.406 1.808 0 1 DDAF COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)C2CCC2)cc1 2356525265 LUZRIZLHYZOMGW-VGWMRTNUSA-N 305.374 1.189 0 1 DDAF CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1O 2356550597 GZMKMMSCOHLOLH-ZFWWWQNUSA-N 304.298 1.929 0 1 DDAF Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2 42201314 UTHWBIPHRYUJSU-UHFFFAOYSA-N 320.356 1.818 0 1 DDAF C[C@H]1CCCCN1CCCNc1nccc(-c2c[nH][nH]c2=O)n1 299849871 HDMLBNRRWUJJGM-LBPRGKRZSA-N 316.409 1.836 0 1 DDAF COc1ccc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2c1 653792996 YZHNGWFSRMTSEL-UHFFFAOYSA-N 319.328 1.694 0 1 DDAF COC(=O)c1cccc2nc(CNC(=O)c3cscn3)[nH]c12 587028055 KIQSDKNCUYBAHE-UHFFFAOYSA-N 316.342 1.736 0 1 DDAF Oc1nc(O)c2ccc(CCc3ccc4c(c3)OCO4)nc2n1 587563676 VNLMMZLDBMXUMM-UHFFFAOYSA-N 311.297 1.950 0 1 DDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(CO)cc2[nH]1 586962336 QHQIUVHELOMHOI-ZETCQYMHSA-N 317.374 1.986 0 1 DDAF O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1C[C@H](O)[C@@H](O)C1 1772587997 IPIHHLMBIDLQEF-NDYVEPOPSA-N 301.264 1.283 0 1 DDAF CC(C)Nc1nc(Cl)nc2c1ncn2[C@@]12C[C@H](O)[C@H](O)[C@@H]1C2 1772638829 UXSFRUIFTAPXIE-AGZVQKLTSA-N 323.784 1.141 0 1 DDAF COc1ccccc1CNCC[C@H](N)C(=O)N1CCCCC1 13561232 AJJVIUYYFGQMDQ-HNNXBMFYSA-N 305.422 1.515 0 1 DDAF CCCN1C(=O)c2ccccc2[C@@H](CC(=O)NC(=O)OC)C1=O 13601377 OHXDPJLFQSQDKE-GFCCVEGCSA-N 318.329 1.435 0 1 DDAF O=C(CSCc1cc(O)n2ncnc2n1)Nc1ccccc1 15785771 MUNBKFZKHFLTOR-UHFFFAOYSA-N 315.358 1.702 0 1 DDAF CCN1CCc2ccc(OCCCN3CCOCC3)cc2C1=O 1857543860 MLGRKAGRTKIEEG-UHFFFAOYSA-N 318.417 1.806 0 1 DDAF CC(C)=CCC(=O)N=c1ccn([C@@H]2CC[C@H](O)[C@H](C)O2)c(O)n1 2356326187 VKIZUBUJNUDRII-HUBLWGQQSA-N 321.377 1.431 0 1 DDAF NC(=O)c1cccc2c(NCCNCc3ccccc3)ncnc12 114345607 PCBXYEMAQBQSOC-UHFFFAOYSA-N 321.384 1.930 0 1 DDAF CN1C(=O)[C@H]2C[C@@H](CN2C(=O)c2cccnc2)Oc2ccccc21 2356464441 KKNDTTJEKBPPGT-DZGCQCFKSA-N 323.352 1.720 0 1 DDAF COC(=O)[C@@H]1C[C@@H]1[C@@H](NC(=O)[C@H]1CCCCN1)c1ccccc1 33363663 GGPRFBOTPGMPKH-JJXSEGSLSA-N 316.401 1.795 0 1 DDAF CSc1nc(N)c2c(n1)C(=O)C(c1ccc(C)cc1)=[N+]2[O-] 45347495 NAYWDAAOXNYMQM-UHFFFAOYSA-N 300.343 1.917 0 1 DDAF O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)c1cccc(Cl)c1 195500506 UPDCFPUVRJJPBA-PNZRWIHMSA-N 316.744 1.792 0 1 DDAF CC(=O)N(C)C[C@@H]1Oc2ccc(N)cc2CC(=O)N(C)C[C@@H]1C 95662103 FUEQYPFDFTXMRK-ZBEGNZNMSA-N 319.405 1.145 0 1 DDAF CCNC[C@@H](O)COc1c(OC)ccc2c1CO[C@@H](C)C2=O 96908418 AXCQOUZAVGWSTI-WDEREUQCSA-N 309.362 1.146 0 1 DDAF C[C@H]1CCCN1c1cccc2c1S(=O)(=O)N1CC[C@@H](C1)O2 96019179 PEUOEUVJKXSKME-RYUDHWBXSA-N 308.403 1.831 0 3 DDAF CCNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12 299835240 WNENJDQWBOEYHM-UHFFFAOYSA-N 301.306 1.993 0 1 DDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587971202 WBPNOHLRSXZNKF-JWLKCBQTSA-N 318.182 1.618 0 1 DDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H](O)CO 587607061 HCVVELCAWAWSMN-AKWBHNSASA-N 302.282 1.076 0 1 DDAF Cn1nnc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587580976 FJYZERVBLPACJI-IUODEOHRSA-N 324.296 1.619 0 1 DDAF CC1CCC(NS(=O)(=O)Cc2nc3c(N)ccnc3[nH]2)CC1 586952407 FSDJKLAMDNGICA-UHFFFAOYSA-N 323.422 1.538 0 1 DDAF Cn1ccc2ccc(-c3cn(-c4ccc(O)cc4)nn3)nc2c1=O 1857746611 KANBQBQJUNGFMT-UHFFFAOYSA-N 319.324 1.887 0 1 DDAF COc1cc(/C=C/C(=O)N2CCC(=O)CC2)cc(OC)c1O 1857771251 QGTFVCJSQNBWRU-ONEGZZNKSA-N 305.330 1.614 0 1 DDAF CN(C)CCNC(=O)c1cccc(-c2cccc3nncn23)c1 61904796 KQNIOJQNXVLKIU-UHFFFAOYSA-N 309.373 1.688 0 3 DDAF COn1ccc2c(c1=O)[C@@H]1[C@H](C)[C@H](O)[C@H](C)C[C@]1(C)[C@H](C)O2 13408108 MQGVAUZSLCHPHW-RHPZBRLXSA-N 307.390 1.814 0 1 DDAF biogenic CCOc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1 40981107 FKLZZWXSRJTLGI-UHFFFAOYSA-N 316.365 1.088 0 1 DDAF CC(=O)NCc1ccc(-c2ccc3c(O)nc(O)nc3n2)s1 587563912 MAQUSNQGGZSDSL-UHFFFAOYSA-N 316.342 1.801 0 1 DDAF COc1cc2c3c(c1)O[C@](CCCC(=O)O)(C(=O)O)[C@@H](C2)C3=O 587446794 FWLYWJNTPRWNOP-QFYYESIMSA-N 320.297 1.521 0 1 DDAF CC(C)(SCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1)C(=O)O 586959182 MBMRSNGGKSEMQW-UHFFFAOYSA-N 301.759 1.467 0 1 DDAF COc1ccc(-c2cn(CC(=O)N=c3cc(C)o[nH]3)nn2)cc1 1857601271 QQODZNOIGKJQGN-UHFFFAOYSA-N 313.317 1.311 0 1 DDAF O=c1cc(NC[C@H]2CCCO2)[nH]c(=O)n1-c1ccc(Cl)cc1 252487 LINXWRXZRAEYRQ-GFCCVEGCSA-N 321.764 1.770 0 3 DDAF O=C(CS(=O)(=O)c1c[nH]c2ccccc12)N1CCCCC1 2601893 VQRLDDHCEUZCAR-UHFFFAOYSA-N 306.387 1.954 0 3 DDAF CCCNCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 3589520 DQIRFHLBFCRCLK-MRXNPFEDSA-N 305.422 1.587 0 1 DDAF CC[C@@H]1NC(=O)COC12CCN(C[C@H](O)c1ccccc1)CC2 27993259 GHGZVAYSTVEXIU-HOTGVXAUSA-N 318.417 1.480 0 1 DDAF Cc1oc([C@@H]2NC[C@@H](O)[C@@H]2O)cc1C(=O)Nc1ccccc1 26575481 XPEGIGALEVPIAG-SNPRPXQTSA-N 302.330 1.206 0 1 DDAF COc1cc(OC)cc(-c2nc3c(C)nn(C)c3c(=O)[nH]2)c1 28090922 TYVYNAKCOIYPDI-UHFFFAOYSA-N 300.318 1.649 0 1 DDAF COc1cc2c(cc1O)[C]1C=c3ccc(O)c(OC)c3=CN1CC2 2356864077 WYPCUXWNHIMXKX-UHFFFAOYSA-N 324.356 1.085 0 1 DDAF COc1cc2c(c3oc(=O)cc(CCO)c13)[C@@H]1C=CO[C@@H]1O2 6017706 OECIBMLUZYCUSQ-XXFAHNHDSA-N 302.282 1.682 0 1 DDAF biogenic C[C@@H]1CCCN1[C@@H]1CS(=O)(=O)N[C@@H]1COCc1ccccc1 72140854 KARHUOHZBUGKFG-FVQBIDKESA-N 324.446 1.358 0 1 DDAF CC(=O)O[C@@H]1C[C@H](C)[C@@H]2[C@H](O)[C@H](O)[C@]3(C)CC(C)(C)[C@@H]1[C@]23O 14679597 XEUSNZUHUUORTO-FFDIVYBYSA-N 312.406 1.093 0 1 DDAF biogenic O=C(Nc1cc2ccc(O[C@@H]3COC[C@@H]3O)cc2cn1)C1CC1 144275925 UHXWQRJLJDTKDQ-LSDHHAIUSA-N 314.341 1.722 0 1 DDAF CCOC(=O)CCOCCCOCCc1nc2ncc[nH]c-2n1 587566944 CHPMKGDJIYYYDK-UHFFFAOYSA-N 322.365 1.224 0 1 DDAF Cc1cc2nc([C@@H](O)[C@H](O)CO)[nH]c2cc1Br 586891974 RQNACKSKOWXGJA-ZJUUUORDSA-N 301.140 1.020 0 1 DDAF CCCS(=O)(=O)N1CCC(c2nc3c(N)ccnc3[nH]2)CC1 586955490 PNXAVUYIUIIXKF-UHFFFAOYSA-N 323.422 1.459 0 1 DDAF Cc1nc(N)ncc1[C@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963014746 AGIQIUOVOOAPJI-BBATYDOGSA-N 323.400 1.684 0 1 DDAF O=C(C[C@@H]1c2ccccc2-c2cncn21)NCc1cnccn1 1857755429 NRZOWTVGDWUZQW-OAHLLOKOSA-N 305.341 1.949 0 1 DDAF CN1CCC(Cn2cnc(-c3cc(C(=O)O)ccn3)c2)CC1 225948297 VOWSMTDZMBRMCG-UHFFFAOYSA-N 300.362 1.985 0 1 DDAF C[C@@H]1OC(=O)C=C[C@H](O)[C@@H](O)CCCCCCCC[C@H]1O 2356334898 OXTXYWGSTRVDDS-XGUBFFRZSA-N 300.395 1.691 0 1 DDAF COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cncnc21 4238597 AGUSCXVVUBCDLQ-UHFFFAOYSA-N 318.283 1.778 0 1 DDAF O=C(N[C@H]1COC1=O)c1ccc(C(=O)Oc2ccccc2)cc1 58468435 BHKHSOMTXCECSI-AWEZNQCLSA-N 311.293 1.561 0 1 DDAF c1cc([C@@H](c2nnnn2C2CCCC2)N2CCOCC2)ccn1 26438630 JEKVVIFIZUGAPB-HNNXBMFYSA-N 314.393 1.605 0 3 DDAF COc1cc(O)cc(O)c1C(=O)[C@@H](O)Cc1ccc(O)cc1 59774591 VLBNMSNZHGUERF-ZDUSSCGKSA-N 304.298 1.598 0 1 DDAF CN(c1ccc(C#N)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 114362947 ZZWSVWLKMJYUAE-CYBMUJFWSA-N 319.372 1.940 0 1 DDAF C[C@@H](O)c1onc(-c2cccnc2)c1C(=O)N1CCOCC1 2356303234 OIEPRUZLFGSSDM-SNVBAGLBSA-N 303.318 1.262 0 1 DDAF CN(C)c1ncc(Br)nc1C(=O)Nc1ccccn1 28133441 OHCKUAOIJBVDNJ-UHFFFAOYSA-N 322.166 1.952 0 1 DDAF Cc1cc(N2CCC[C@@H](O)C2)nc2sc(C(N)=O)c(N)c12 45258824 OARXYRYGLSCCJE-MRVPVSSYSA-N 306.391 1.247 0 1 DDAF COc1cc2c(cc1OC)[C@H](C(C)C)N(S(N)(=O)=O)CC2 49067155 BTHWOLGXBUFQAB-AWEZNQCLSA-N 314.407 1.463 0 1 DDAF C[C@H]1CC(=O)NN=C1c1ccc2nc(N3CCNCC3)oc2c1 138738950 RZFBQWBFPTUWJO-JTQLQIEISA-N 313.361 1.098 0 1 DDAF Cc1cccc(CNc2cc(N3CCN(C)CC3)nc(N)n2)c1 45339969 WKSSLPPMNOSQSW-UHFFFAOYSA-N 312.421 1.731 0 1 DDAF CCc1nc(Cn2nnc3c(N)nc(C4CC4)nc32)cs1 84688787 XTSRPKXNHWNSED-UHFFFAOYSA-N 301.379 1.748 0 1 DDAF Cc1c(OC(=O)N(C)C)c2c(c[n+]1C)CO[C@H](C(C)C)OC2 653821636 CMRXYIXSKZWUCS-HNNXBMFYSA-N 309.386 1.909 0 1 DDAF Nc1c(Br)cccc1-n1c(O)cc(C(=O)O)c1O 587937087 NVLVNVFDEUFCIN-UHFFFAOYSA-N 313.107 1.931 0 1 DDAF Cc1cc(C)nc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)n1 13472155 OJONGCSHUYESNH-CYBMUJFWSA-N 314.393 1.263 0 1 DDAF CO[P@]1(=O)C[C@@H](O)[C@@H](O)[C@@H](COCc2ccccc2)O1 13661071 CWJURUNBLXNGQQ-IAUXLLLPSA-N 302.263 1.163 0 3 DDAF O=C1NN=C(N2CCc3nc(-c4ccccc4)oc3C2)[C@@H]2C[C@@H]12 168186746 ZMQCTETYFQRFAE-VXGBXAGGSA-N 308.341 1.779 0 1 DDAF CN1CCc2ccc(OCCCCN3CCOCC3)cc2C1=O 1857605459 SBVKRJPJWWKJEM-UHFFFAOYSA-N 318.417 1.806 0 1 DDAF Cc1nn(CC(=O)N(C)Cc2ccccc2)c(=O)c2cccn12 6799509 IVHNPPGARGSMFH-UHFFFAOYSA-N 310.357 1.463 0 3 DDAF O=C(NCCNC[C@@H](O)c1ccc(O)cc1)Nc1ccccc1 26966260 NHVHUCFPNMEKLZ-MRXNPFEDSA-N 315.373 1.837 0 1 DDAF O=c1cc([C@@H]2CCCNC2)nc(Cc2ccc3c(c2)OCO3)[nH]1 23580997 YKPXTQKQFBJYCG-GFCCVEGCSA-N 313.357 1.556 0 1 DDAF C[C@H]1CC[C@@H](O)C=CC(=O)O[C@H](C)CCC(=O)CCC(=O)O1 2356550957 WCNKBOWCFNTFNP-MBNYWOFBSA-N 312.362 1.690 0 1 DDAF CCC(=O)OC(C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@H]12)=C(C)C 2356676171 NMRSHEVQVPUILM-SCRDCRAPSA-N 311.378 1.232 0 1 DDAF COc1c(O)c(C)cc2oc(=N[C@H](C)C(=O)O)c(O)c(O)c12 2356867038 VQQKBLVAWZFAHI-ZCFIWIBFSA-N 309.274 1.240 0 1 DDAF C#CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1O[C@H]1c1ccccc1 147241983 YBOZSTKVIUDZCF-HRCADAONSA-N 314.385 1.407 0 1 DDAF CCC(=O)N(CC)C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(C)=O 95895605 SUTDSPHBIONQEN-SOLBZPMBSA-N 318.417 1.620 0 1 DDAF CC(=O)N(C)C[C@H]1Oc2ccc(N)cc2CC(=O)N(C)C[C@@H]1C 95661331 FUEQYPFDFTXMRK-MEDUHNTESA-N 319.405 1.145 0 1 DDAF CNC(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 253638705 AGRUAOWCMFFFHK-TUVASFSCSA-N 302.374 1.441 0 1 DDAF c1cncc(CCCNCCc2ccnc(-n3ccnc3)n2)c1 263621229 XOWPXRYZDHLBEA-UHFFFAOYSA-N 308.389 1.822 0 1 DDAF in-vitro Cc1c(C(=O)N2CC(Cc3nccc4ccn(C)c34)C2)cnn1C 299850797 PDIOIJCIMSLQJW-UHFFFAOYSA-N 323.400 1.930 0 1 DDAF CCc1cnc(N2CC[C@H]3[C@@H]2CC(=O)N3c2cccnc2)nc1 299842554 RZTKVJBSDRJRNX-GJZGRUSLSA-N 309.373 1.818 0 1 DDAF Nc1cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2cc1N 587128934 UQBFXNWYISMMOZ-UHFFFAOYSA-N 316.275 1.770 0 1 DDAF CCOC(=O)[C@@H]1CC[C@@H](C)c2cc3c(O)nc(O)nc3nc21 587558689 CEDINFCNXHRXDK-HTQZYQBOSA-N 303.318 1.980 0 1 DDAF C=CCN1C(=O)[C@@H]2CN(C(=O)C3CCCCC3)CCN2C1=O 5434092 QKTYCHWWYHBFAM-ZDUSSCGKSA-N 305.378 1.228 0 1 DDAF biogenic Cc1ccc(Oc2ncccc2CNC(=O)CN(C)C)cn1 11821310 ZJITWSCRGFBPEX-UHFFFAOYSA-N 300.362 1.755 0 1 DDAF CN[C@@H](C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12)C(C)C 14827215 OQYFURUBPANIIX-CZUORRHYSA-N 303.406 1.432 0 1 DDAF biogenic COCCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@@H]1c1ccccc1 169690506 PMJPPOJBOXGKJS-ZIAGYGMSSA-N 314.345 1.779 0 1 DDAF O=c1[nH]c2ccc(N3CCC[C@@H]3CO)nc2nc1-c1ccccc1 233357 PBDPBESFQBIGJU-CYBMUJFWSA-N 322.368 1.946 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1O 4163871 XTPZHDATMXWYRC-OWLDWWDNSA-N 312.325 1.138 0 1 DDAF NC[C@@H]1O[C@@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@H]1O 2356301319 VGRQTJKKLFRTDP-FMKPAKJESA-N 306.337 1.890 0 1 DDAF Oc1ccc(S[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12 28825527 ISPCMMKWPPTBIG-BEAPCOKYSA-N 308.355 1.077 0 1 DDAF Nc1nc(-n2ccc(P(=O)(O)O)c2)c(-c2ccccc2)s1 66104729 BYGNYOZGFZIPPR-UHFFFAOYSA-N 321.298 1.986 0 1 DDAF CCc1ccc(C2=CS(=O)(=O)CCCS2(=O)=O)cc1 33995979 UJIWLLJEAGNPFO-UHFFFAOYSA-N 300.401 1.781 0 1 DDAF CC(=O)c1cccc(NC(=O)NCCCc2c[nH]c(N)n2)c1 42966289 FGDJWMNUXMLAKN-UHFFFAOYSA-N 301.350 1.949 0 1 DDAF O[C@@H]1C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@H]1O)OCO4 85884434 OWAMFRTVMGAVTD-VZEFYGNVSA-N 303.358 1.015 0 1 DDAF NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 95675685 PNFPPQXPTKVRON-MELADBBJSA-N 311.357 1.205 0 1 DDAF C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cn[nH]c4)cc3n2C1 147853712 LDDXDWJIZRKLBR-SNVBAGLBSA-N 323.356 1.996 0 1 DDAF NS(=O)(=O)c1ccc2nc([C@@H]3CCCC(=O)CC3)[nH]c2c1 586887048 SFPTXVKLUCQQJW-SECBINFHSA-N 307.375 1.827 0 1 DDAF Nc1ccc(/C=C\c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1 587252478 XDDURQVMKAHHSU-TWGQIWQCSA-N 314.370 1.963 0 1 DDAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(CO)ccc3[nH]2)o1 586931546 XYPPIUVTXMAIJQ-UHFFFAOYSA-N 321.358 1.566 0 1 DDAF Cc1c2c(nn1C)[C@H](c1ccc3nccnc3c1)N[C@@H](C(=O)O)C2 962715979 TULVMRABXLLGMG-CABCVRRESA-N 323.356 1.360 0 1 DDAF COC(=O)CC[C@@H]1NC(=O)c2cc(Cl)ccc2N(C)C1=O 1772611687 OOILDHOVQMHGCE-JTQLQIEISA-N 310.737 1.368 0 1 DDAF CC(C)C[C@H](NC(=S)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)O 13861258 RIXMIOPSNNGXFZ-MELADBBJSA-N 324.446 1.334 0 1 DDAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC3CCCC3)[C@H]2O)n1 2356296269 KYCXSQQCQJHTLE-LJIZCISZSA-N 307.394 1.058 0 1 DDAF CN1[C@H]2CC[C@H]1CC(OC(=O)n1c(=O)[nH]c3ccccc31)C2 100649555 OSUMLLONCRRISM-QWRGUYRKSA-N 301.346 1.940 0 1 DDAF CN1CCC(Nc2nc(-c3c[nH]c4ncccc34)cc(=O)[nH]2)CC1 101473293 QYXQYZTXEISTSA-UHFFFAOYSA-N 324.388 1.819 0 1 DDAF Cn1c(=O)c([C@@](C)(NN)Nc2ccccc2)c(O)c2ccccc21 100362573 CQVCXTKZKADVPP-GOSISDBHSA-N 324.384 1.992 0 1 DDAF CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](O)c3ccccc3)[C@@H]2O1 26280953 BYVJIRPIRRSHIN-WBIUFABUSA-N 317.341 1.877 0 1 DDAF NC(=O)Cc1cc(Br)c(O)c(Br)c1O 2356573398 MCNWXMGANPNGCP-UHFFFAOYSA-N 324.956 1.651 0 1 DDAF COc1ccc2c3c1OC[C@@]31CCN(C)[C@@H](C2)[C@@H]1CCCO 29557885 NLDVDAYLENDGDT-SUNYJGFJSA-N 303.402 1.974 0 1 DDAF COC1=C(O)C=C(O)[C@@H]2C(=O)c3ccc(O)c(OC)c3N(C)[C@H]12 2356745818 ZOCPPMOYFVPDBS-AAEUAGOBSA-N 319.313 1.890 0 1 DDAF COc1ccc([C@]23CC[C@@H](O)C[C@@H]2N(C)C(=O)C3)cc1OC 2356828888 IMBDOJCKOIEMIU-ISTRZQFTSA-N 305.374 1.717 0 1 DDAF COC(=O)[C@]1(CC(=O)c2cc(O)ccc2O)C=C(CO)CCC1 2356861152 UGDGYPOUVWCWQF-KRWDZBQOSA-N 320.341 1.933 0 1 DDAF CN(C)CCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)cc12 64485575 WWYLRJCPUROBDY-UHFFFAOYSA-N 310.361 1.910 0 1 DDAF Cc1cnc(C)n2nc(/C=C/c3nc(N4CCC4)nn3C)nc12 210570995 HGYPAMXYFRCJJD-AATRIKPKSA-N 310.365 1.250 0 1 DDAF c1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)N3)cnc2c1 210838264 GQSZTNSKWSRBKX-KRWDZBQOSA-N 308.389 1.465 0 1 DDAF COc1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@@H](c1ccc(O)cc1)O2 14643871 AYNXBEYSMAGMDF-HUUCEWRRSA-N 318.281 1.489 0 1 DDAF biogenic N=C(N)c1ccc(-c2cn(-c3ccc(C(=N)N)cc3O)nn2)cc1 45287744 ZSNQNUFRMWUZLU-UHFFFAOYSA-N 321.344 1.208 0 1 DDAF O=S(=O)(C[C@H]1NCCc2ccccc21)NCc1ccccc1 96019117 PHPBQVAIINPJJG-QGZVFWFLSA-N 316.426 1.993 0 3 DDAF C[C@H]1CCC(=O)[C@H]2CC(=O)c3c(cc(O)cc3O2)CC(=O)O1 238758879 FVRXJARCVLXBHQ-ISVAXAHUSA-N 304.298 1.563 0 1 DDAF NC1=N/C(=N\c2cccc(C(=O)O)c2)NC2(CCCCC2)N1 95617475 YIJLKDCXNDDLLI-UHFFFAOYSA-N 301.350 1.540 0 1 DDAF COc1ccc(CC[C@H](/C=C/CNC=N)NC=N)cc1OC 238774426 GZKWPDWKTGQICT-XGACYXMMSA-N 304.394 1.955 0 1 DDAF CCN(CC)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C 618014353 WUHISUIWXAEBFO-TYNCELHUSA-N 304.394 1.063 0 1 DDAF CC(C)NC(=O)[C@H]1C[C@H]2OCCN(Cc3ccccn3)[C@@H]2C1 299843538 TXGAZTXUFBEZMZ-FVQBIDKESA-N 303.406 1.586 0 1 DDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587235909 SFHVYSOHOIVQCO-JGVFFNPUSA-N 307.737 1.852 0 1 DDAF COCCC(=O)Nc1ccc2c(c1)CN(C(=O)CCOC)CC2 12055676 PBNNLZFTOCIVAY-UHFFFAOYSA-N 320.389 1.583 0 3 DDAF O=P(O)(O)C(F)(F)CCCC(F)(F)P(=O)(O)O 13556021 AQMVVTKQIOROLQ-UHFFFAOYSA-N 304.069 1.698 0 1 DDAF COc1cccc2c1C(=O)[C@@H](C[C@H]1SC(=O)NC1=O)CO2 169326063 XOKHBQISDHEBOZ-OIBJUYFYSA-N 307.327 1.628 0 1 DDAF CCc1c(C)nn2c(=O)cc([C@@H]3CCN(C(=O)C4CC4)C3)[nH]c12 1857614793 ZYJVMFNDDYGFTG-GFCCVEGCSA-N 314.389 1.619 0 1 DDAF CCN(CC)C(=O)C[C@@H]1CCNC[C@H]1Cc1cc(C(C)=O)on1 2356836968 LFPVQTCRGYCIAD-UONOGXRCSA-N 321.421 1.904 0 1 DDAF COc1cc(C(C)C)c([C@@H](O)c2cnc(N)nc2N)cc1OC 40951352 MXKBJDXIQUUHLJ-CQSZACIVSA-N 318.377 1.863 0 1 DDAF COC(=O)c1c(C(F)(F)F)nn(-c2ccccc2)c(=O)c1O 84687860 INSWCAKSNOKXFA-UHFFFAOYSA-N 314.219 1.744 0 1 DDAF O=C(OCc1ccccc1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12 95579894 WDDNNMQSTPFSMZ-VQIMIIECSA-N 322.364 1.982 0 1 DDAF in-vitro CN1CCO[C@H]2CN(C(=O)c3ccc4[nH]ccc4c3)CC[C@@H]2C1 299842496 HEFNGEWGRHWKGZ-WBVHZDCISA-N 313.401 1.961 0 1 DDAF O=C1CSC[C@H](c2nc3cncc(Br)c3[nH]2)N1 587044217 SAGUTLIJUQGCKK-SSDOTTSWSA-N 313.180 1.625 0 1 DDAF OC[C@H](O)[C@H](O)c1nc2cccc(OCc3ccccc3)c2[nH]1 586892649 UUOHAGNFTQGZRK-BBRMVZONSA-N 314.341 1.529 0 1 DDAF Cc1c(O)ccc2c1[C@]1(C[C@@H]3OCCC[C@H]31)N[C@H](C(=O)O)C2 963548440 FUSHZMMKNGGUDK-CXUUEIJPSA-N 303.358 1.694 0 1 DDAF COc1cc2c(cc1O)[C@@H]1c3ccc(O)cc3OC[C@]1(O)C2 13379111 RDWWRPSMRUBPHK-DLBZAZTESA-N 300.310 1.918 0 1 DDAF biogenic,in-vitro CN1[C@H]2CC[C@@H]1[C@@H](C(=O)NCO)[C@@H](c1ccc(Cl)cc1)C2 13740271 MNGVDWYOFWLFNF-YJNKXOJESA-N 308.809 1.972 0 1 DDAF CN(c1ccccc1)c1nc2c(ncn2CCCCO)c(=O)[nH]1 14977334 JGFBZXNKUWWOGE-UHFFFAOYSA-N 313.361 1.660 0 1 DDAF CC(=O)O[C@@H]1C[C@H]2O[C@H]3[C@H]4C[C@@]2(O)[C@@]1(C)[C@@]3(C)CC[C@@]4(C)O 2356325570 PXRRKVRLSYWVFF-AAUXWMJYSA-N 310.390 1.398 0 1 DDAF COc1ccc(-c2nc3cnc(N(C)C)nc3n(C)c2=O)cc1 4239140 OMHPNGCFZXSSHE-UHFFFAOYSA-N 311.345 1.465 0 1 DDAF O[C@H]1CN(C/C(Cl)=C/c2ccccc2)C[C@@H]1N1CCOCC1 22851974 QYXPDLSISYZBCI-GNBKXHOFSA-N 322.836 1.644 0 1 DDAF COc1ccc([C@@H]2Oc3cc(O)ccc3[C@H](O)[C@H]2O)cc1O 2356490834 XBIKFPANRUBZAZ-XHSDSOJGSA-N 304.298 1.634 0 1 DDAF O=C1C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)c(O)c(O)c21 33993034 IZHOCTNBTZGPNI-OAHLLOKOSA-N 318.237 1.100 0 1 DDAF O=C1c2c(O)cc(O)cc2O[C@@H](c2cc(O)ccc2O)[C@@H]1O 14643290 OSESKHHAMHBKLE-CABCVRRESA-N 304.254 1.186 0 1 DDAF biogenic CC(=O)NC[C@H]1CN(c2ccc(-c3nc(C)no3)cc2)C(=O)O1 96928821 RXEXFZAUCCALOG-ZDUSSCGKSA-N 316.317 1.506 0 1 DDAF C=CC(=O)OCCCNC(=O)c1cc2ccccc2oc1=O 621485763 KHUFBQHISYGGAD-UHFFFAOYSA-N 301.298 1.642 0 1 DDAF Cn1cc(C(=O)N2CC[C@H]3[C@@H]2CCN3Cc2ccncc2)cn1 299843885 ZFNYLASTWOGVHN-HOTGVXAUSA-N 311.389 1.304 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1csc(N)n1)O2 587412603 JLCFNYPLWRVLAK-CQSZACIVSA-N 319.342 1.561 0 1 DDAF CS(=O)(=O)NC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587530090 AWEIHLHICGXCIP-LLVKDONJSA-N 309.387 1.448 0 1 DDAF C[C@@H](n1ncnn1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1 6494328 OEZIJLKVHOBISZ-ZWNOBZJWSA-N 319.756 1.067 0 1 DDAF COc1ccccc1C(=O)NC(=O)N[C@@H]1CN2CCC1CC2 13454154 HMKDNNXFHIJZJQ-CYBMUJFWSA-N 303.362 1.229 0 1 DDAF COc1cc([C@@H](C)c2cnc(N)nc2N)cc(OC)c1OC 13760480 XTYBLHRJSJHVJV-MRVPVSSYSA-N 304.350 1.819 0 1 DDAF CC1(C)O[C@H]2[C@H]3O[C@H](c4ccccc4)O[C@H](CN)[C@H]3O[C@@H]2O1 17301888 WDJTYDGUYHVEBN-PEZGRIKUSA-N 307.346 1.304 0 1 DDAF CC(=O)O[C@@H]1[C@H](C)C[C@]2(O)N3CCC[C@@H]4C(=O)C[C@@H]1[C@]42CCC3 2356417416 AKCWSFCMVXYCNL-OZGIYAHPSA-N 321.417 1.728 0 1 DDAF CC(C)(C)OC(=O)/C=C1/C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 29251104 BQYSWXZGFUSYTK-RWTFEVOBSA-N 313.375 1.401 0 1 DDAF O=C(NO[C@@H]1CCCCO1)C(=O)NC1C2CC3CC(C2)CC1C3 103236715 UUSPLPZDXJXIRD-DUTNFGBUSA-N 322.405 1.502 0 1 DDAF CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCO 27108459 BYXCQNJHVKWSGB-UHFFFAOYSA-N 316.405 1.728 0 1 DDAF N[C@@]1(C(=O)O)[C@@H](C(=O)O)[C@@H]2C[C@H]1[C@H](CCc1ccccc1O)C2 64528373 FWUNTKQFZZYEMN-UHABECJLSA-N 319.357 1.464 0 1 DDAF CC(C)(CC(=O)O)CC(=O)N1c2ccccc2C[C@H]1C(=O)O 28262674 BFGNXZXTHZPISW-LBPRGKRZSA-N 305.330 1.920 0 1 DDAF Cc1cc(NC(=O)c2nnn[nH]2)c(O)c(C(=O)C(F)(F)F)c1 27627989 JCMFJKSJUNLSGM-UHFFFAOYSA-N 315.211 1.211 0 1 DDAF O=C(NC[C@@H]1OC[C@H](NC2CCCC2)[C@H]1O)c1cccs1 2356617654 LWVLDTIPAXVRJG-SGMGOOAPSA-N 310.419 1.138 0 1 DDAF O=C(c1noc2ncnc(N3CCCC3)c12)N1CCCCC1 71928056 MBBHTTYGIIWGIQ-UHFFFAOYSA-N 301.350 1.844 0 1 DDAF CC(=O)c1ccc([C@@H]2C[C@@]34CNS(=O)(=O)[C@@H]3C[C@H]2O4)cc1 254046423 QHMXAPWEBNYPEL-GBJTYRQASA-N 307.371 1.206 0 1 DDAF Cc1cn2c(=O)c(-c3ccnc(N[C@@H](C)CO)n3)cnc2s1 299850286 YFHQLAPJXAHNKN-QMMMGPOBSA-N 317.374 1.314 0 1 DDAF N=C(N)SCc1nc2ccccc2nc1CSC(=N)N 653718337 GDTMXLWIHLQKLR-UHFFFAOYSA-N 306.420 1.883 0 1 DDAF O=C1CSC[C@@H](c2nc3ccnc(Br)c3[nH]2)N1 587042256 BTQAKZXHQITILY-LURJTMIESA-N 313.180 1.625 0 1 DDAF CNS(=O)(=O)N1CCC(c2nc3cccc(OC)c3[nH]2)CC1 586955303 FOPGCCDNDKDVIR-UHFFFAOYSA-N 324.406 1.215 0 1 DDAF CCNc1n[nH]c2cc(NC(=O)NCc3cnsn3)ncc12 1772636188 YHOZIUNVODJMMF-UHFFFAOYSA-N 318.366 1.563 0 1 DDAF C[C@H](N)CNc1cnc(C(N)=O)c(-c2cc3ccccc3o2)n1 1772652661 GESXVLPMSHUKFN-VIFPVBQESA-N 311.345 1.748 0 1 DDAF NCCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12 14975922 XJKCUWIKBVSDPR-UHFFFAOYSA-N 315.398 1.962 0 1 DDAF CCNC[C@@H]1[C@H]2C=C[C@H]3[N@]([C@H]2[C@@H](C)c2ccc(C=O)cc2)[C@@]13O 2356362895 IFAZLNOCZCRQAO-AUBXPFBJSA-N 312.413 1.769 0 1 DDAF COC(=O)[C@H]1c2c(oc3cc(C)cc(O)c3c2=O)OC=C[C@H]1O 2356680755 SXJQWEKVIZXNTB-PRHODGIISA-N 318.281 1.331 0 1 DDAF O=C(O)C[C@H]1SC2=NCCN2[C@@]1(O)c1ccc(Cl)cc1 39200840 PDEPTFOGWGJVHL-ZWNOBZJWSA-N 312.778 1.747 0 1 DDAF CCCN1CCN(S(=O)(=O)c2cccc3cccnc23)CC1 36067949 BBAZAQZHKHJCFF-UHFFFAOYSA-N 319.430 1.951 0 1 DDAF Cc1cccc(NC(=O)c2cccc(OS(C)(=O)=O)c2)n1 40566174 AXBUQPVHUPDNOI-UHFFFAOYSA-N 306.343 1.981 0 1 DDAF Cc1cnc(N2CCCN(C)CC2)nc1NC[C@H]1CCCO1 82201999 FMODOHSOUXSVSV-CQSZACIVSA-N 305.426 1.518 0 1 DDAF COC(=O)[C@H]1CSC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587451228 JGLMLDTWZMHCIH-UVWXRNBGSA-N 320.366 1.717 0 1 DDAF Oc1cccc([C@@H](O)c2nc3c(S)nc(S)nc3[nH]2)c1 586889580 GOKIYHRCLYWCIZ-MRVPVSSYSA-N 306.372 1.718 0 1 DDAF COC(=O)CC[C@@]1(C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587397741 AQFUNZWRTMIMID-INIZCTEOSA-N 321.329 1.407 0 1 DDAF CNCCN1CC(NCc2cccc(OC(F)(F)F)c2)C1 1772652316 HWAIOOIUDDHXSO-UHFFFAOYSA-N 303.328 1.578 0 1 DDAF CC(C)(C)NC[C@@](C)(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 169319512 SXOLWQKSOSYZEK-RVKKMQEKSA-N 323.433 1.025 0 1 DDAF Cc1cc2nc(S(=O)(=O)Nc3ccccc3F)nn2c(C)n1 103211136 MAHATXPSGDTLQS-UHFFFAOYSA-N 321.337 1.681 0 1 DDAF CC(=O)OC[C@@H]1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@]13O[C@@H]23 103568687 JWXMBTIDQWEEBE-WJSGCUCASA-N 304.342 1.810 0 1 DDAF biogenic,in-vitro CCCNC(=O)c1cnc(CN)c2cc(OC)c(OC)cc12 29323494 RKVRNVBMSCBYHI-UHFFFAOYSA-N 303.362 1.851 0 1 DDAF CO[C@H]1[C@@H](O)C([C@@H]2CO[C@@H]3CC(O)=CC[C@@H]3C2)=CC[C@H]1OC 2356840276 MPOHTNLNNCOZFP-ZZXCOFCLSA-N 310.390 1.964 0 1 DDAF COc1cc2c(cc1O)[C@@H]1[C@H](O)[C@@H](OC)C=C3CCN(C2)[C@H]31 33830090 KJPYARWZKKTTBA-MWDXBVQZSA-N 303.358 1.388 0 1 DDAF biogenic,in-vitro CN(C)CCCNC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCCCN1C2=O 95564641 LRENDKFVMZWAAK-KBUPBQIOSA-N 323.437 1.454 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)c2coc(C)c2[C@@H]2OC(=O)[C@H](C)[C@@H]12 257466070 KOUVNGDGNNAPQW-GBCCUJOBSA-N 308.330 1.981 0 1 DDAF endogenous,in-man COC(=O)c1ccccc1NC(=O)CSc1nccc(N)n1 621477910 YYNSQCPAOWGFMX-UHFFFAOYSA-N 318.358 1.576 0 1 DDAF O=C1CC[C@@H](N2Cc3cccc(C(F)(F)F)c3C2=O)C(=O)N1 95583056 XWANEXWEKJHWBZ-SECBINFHSA-N 312.247 1.466 0 1 DDAF NC(=O)Nc1ccc(-c2nc3cc(-n4cnnn4)ccc3[nH]2)cc1 587243237 HHHYIRUGLCFVFO-UHFFFAOYSA-N 320.316 1.696 0 1 DDAF NC(=O)NCCC[C@H](N)c1nc2cc(Cl)nc(Cl)c2[nH]1 587258770 CTVIAVFZYHGNRU-YFKPBYRVSA-N 317.180 1.713 0 1 DDAF N=c1[nH]cc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)nc-2[nH]1 587040538 HXHVYWVKGQHONG-VXGBXAGGSA-N 312.402 1.663 0 1 DDAF Nc1ncnc2[nH]c(-c3ccnc(OCC(F)(F)F)c3)nc12 587091593 MHWQCRHVJFEVOF-UHFFFAOYSA-N 310.239 1.938 0 1 DDAF Cn1cnc2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc21 1772625890 FVLHURDPLMAEST-INIZCTEOSA-N 312.377 1.231 0 1 DDAF COc1cccc([C@H](CC(N)=O)N2C(=O)c3ccccc3C2=O)c1 13757389 UMSVYDKBGARKHA-HNNXBMFYSA-N 324.336 1.908 0 1 DDAF O=C(O)c1cccc(CCn2cnc3c2NC=NC[C@H]3O)c1 13807568 NDZNCVGWUGOBIF-GFCCVEGCSA-N 300.318 1.311 0 1 DDAF Cc1ccccc1CN=c1[nH]c(-c2ccccc2CO)nc(=N)[nH]1 1857580914 PRXMTHWWWAACRA-UHFFFAOYSA-N 321.384 1.786 0 1 DDAF C=C(c1cc(OC)c(OC)c(OC)c1)c1cnc(N)nc1N 13760477 QDYWFBAEZOKVKS-UHFFFAOYSA-N 302.334 1.728 0 1 DDAF Cn1c(C(=O)O)c(CC(=O)NC[C@H]2CCCO2)c2ccccc21 2456246 BPRPCEABQIIYQP-LLVKDONJSA-N 316.357 1.714 0 1 DDAF CCCCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2 101928054 PLKDAZVAABCOJG-AYMQEEERSA-N 323.389 1.148 0 1 DDAF CCS(=O)(=O)Nc1c(O)ccc2c1CCC[C@@H]2C1=NCCN1 103296246 LHLHERBXLSFPSR-LBPRGKRZSA-N 323.418 1.575 0 1 DDAF O=C1c2c([n+]([O-])c3ccccc3[n+]2[O-])CCN1C1CCCCC1 101342438 OXVHJBXMRVJVLH-UHFFFAOYSA-N 313.357 1.438 0 1 DDAF CCCC(=O)N1CCC[C@]1(C)C(=O)NCCc1ccccn1 61898563 UJJAVOLVGJZDGJ-QGZVFWFLSA-N 303.406 1.922 0 3 DDAF CN(C)CCN1C(=O)c2cc(O)cc3cc(O)cc(c23)C1=O 28229464 DPFPPVIKBYZRQQ-UHFFFAOYSA-N 300.314 1.409 0 1 DDAF COCn1nc(-c2ccccc2)c(/C=C/C(=O)OC)cc1=O 28825759 QWBGDHKFQKFGGJ-CMDGGOBGSA-N 300.314 1.700 0 1 DDAF CC(=CC(=O)NCCS(=O)(=O)O)CCCCC[C@H](C)O 2356789584 DLTCJRMUDCXJQX-LBPRGKRZSA-N 307.412 1.268 0 1 DDAF Nc1nc(C(=O)NCP(=O)(O)O)c(-c2cccs2)s1 66100463 BTSBNUDEJIJZRQ-UHFFFAOYSA-N 319.304 1.319 0 1 DDAF NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(F)cc32)cc1 64560114 KMGMAKBIUOPNMF-NTUHNPAUSA-N 318.329 1.966 0 1 DDAF CCCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C 72110204 FSOXXUBGNVMVGH-WQLSENKSSA-N 301.346 1.974 0 1 DDAF COCCN1CC[C@@H]2CN(Cc3cccnc3OC)C[C@@H]2C1 96081398 BQNJSYDHEWCXKJ-ZBFHGGJFSA-N 305.422 1.490 0 1 DDAF CC(C)C[C@H](NC(=O)CC(=O)[C@H](N)Cc1ccccc1)C(=O)O 96282495 FVTRXKYENWCHFK-KGLIPLIRSA-N 320.389 1.131 0 1 DDAF c1cc2c(s1)CCN(Cc1cn(C3CCNCC3)nn1)C2 96924140 VAFAQMQSPUPWAU-UHFFFAOYSA-N 303.435 1.822 0 1 DDAF N=c1nc2c(c[nH]1)C[C@H](NC(=O)c1cc3ccccc3[nH]1)CC2 473088381 ICPXSXGSVMAZIW-GFCCVEGCSA-N 307.357 1.658 0 1 DDAF Oc1ncnc2c(-n3cc(CCN4CCCC4)cn3)nccc12 653719662 YGOIGEVVZIZMBG-UHFFFAOYSA-N 310.361 1.554 0 1 DDAF CCOC(=O)[C@H]1COC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587407103 AHMAMCMCQLJPAG-BDJLRTHQSA-N 305.330 1.491 0 1 DDAF COc1ccc(Cc2nc3c(O)nc(S)nc3[nH]2)cc1OC 587927038 RALDKISYNHVVTN-UHFFFAOYSA-N 318.358 1.955 0 1 DDAF CCO[C@@H]1C[C@@]2(NC[C@@H]3CC(=O)N(C)c4cccc2c43)[C@H]1OC 963029170 POFJHMAXCGSLJI-GITXURBOSA-N 316.401 1.759 0 1 DDAF COc1ccc(-n2cc(COC(=O)[C@@H]3CCCN3)nn2)cc1 1772610227 LYKIVFWRBUCSBG-AWEZNQCLSA-N 302.334 1.071 0 1 DDAF CC(=O)SCCC(=O)N1C(=O)[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)O 169352631 XUUYKNAQJDUCSK-HOSYDEDBSA-N 313.375 1.285 0 1 DDAF C=c1c(C(=O)OC)c(O)/c(=C\c2ccco2)n1-c1ccccc1 169688915 KNILEBULZLHWTI-RVDMUPIBSA-N 309.321 1.802 0 1 DDAF CC(=O)N[C@H]1CCN(C(=O)[C@]2(C)CON=C2c2ccccc2)C1 234323 MGZKMRZFSOQGCL-WMLDXEAASA-N 315.373 1.164 0 1 DDAF O=C1Cc2cc3c(cc2N1)NC(=O)C3=C1C(=O)Nc2ccccc21 2356313604 NFVZIVIFXUOXAM-UHFFFAOYSA-N 317.304 1.996 0 1 DDAF NCCCNC(=O)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3 103176213 PVEQRFQEDRJHID-UHFFFAOYSA-N 317.414 1.396 0 1 DDAF O=c1ccc2cc(OCCCN3CCOCC3)c(O)cc2o1 103262189 URQNAEAZJUUYIP-UHFFFAOYSA-N 305.330 1.600 0 1 DDAF NS(=O)(=O)c1ccc(-c2nnc(-c3cccnc3)o2)cc1 1911584734 MHRWASOXRBZKCG-UHFFFAOYSA-N 302.315 1.446 0 1 DDAF C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@]31C 2356553240 SFVKIBXLXDDNLX-HTDIMFDVSA-N 322.445 1.901 0 1 DDAF O=C1COC2(CCN(CCC(=O)c3ccc(F)cc3)CC2)CN1 27990919 UYNAQWGGBHLAJE-UHFFFAOYSA-N 320.364 1.380 0 1 DDAF O[C@@H]1[C@@H](NC2CCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cnc2ccccc21 2356679652 ZCWXWIYOHUBBEO-JJTUDDRGSA-N 315.373 1.204 0 1 DDAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2cccnc2SC)C1 61905916 OKQORIWKFYSVKC-HNNXBMFYSA-N 307.419 1.792 0 3 DDAF NC(=O)c1ccc(NC[C@H]2CC(=O)N(C3CCCC3)C2)nc1 32578095 KJKNSAJBCHJWTO-LLVKDONJSA-N 302.378 1.384 0 1 DDAF CC(=O)NCc1noc(-c2ccc(N3CCOCC3)cc2)n1 73277355 AHTSMQPBSXMLPM-UHFFFAOYSA-N 302.334 1.209 0 1 DDAF NCCNC(=O)CO[C@@H](c1cccnc1)c1ccccc1Cl 45323771 UHRDNUZLNOCGBI-INIZCTEOSA-N 319.792 1.916 0 1 DDAF CCOc1cc(OCCCN)nc(NCCCOC(C)C)n1 40892187 SEWYBWWYSKIDKT-UHFFFAOYSA-N 312.414 1.830 0 1 DDAF O=C1CC[C@]23OCCN4CC[C@@]25c2c(ccc(O)c2O[C@@H]15)C[C@@H]43 49090051 WHHABWIVYGQQPU-XFKAJCMBSA-N 313.353 1.153 0 1 DDAF O=C(O)[C@H]1C(c2nc3c(F)c(F)c(F)c(F)c3[nH]2)[C@@H]1C(=O)O 587971201 WBPNOHLRSXZNKF-HRFVKAFMSA-N 318.182 1.618 0 1 DDAF Nc1nc(O)c2nc(C[C@@H]3OCCc4ccsc43)[nH]c2n1 587033966 AKZNRZGMSXAXHL-ZETCQYMHSA-N 303.347 1.559 0 1 DDAF O=[S@@](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)CC1CC1 586958941 KGPUHKBRMVNQMB-OAQYLSRUSA-N 302.363 1.197 0 1 DDAF CCC(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1COC(C)=O 1772615707 SYVBVLZYSUXYQI-HNNXBMFYSA-N 318.373 1.313 0 1 DDAF Nc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1 13761861 WZUHLHPTPRMFIC-UHFFFAOYSA-N 314.370 1.769 0 1 DDAF O=c1cc(-c2cnn(CCN3CCOCC3)c2)[nH]c2ccccc12 1857577965 JYBUWAJTNVNCAA-UHFFFAOYSA-N 324.384 1.724 0 1 DDAF Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCNC1 8581921 FHNLPTRXVQOXQO-SECBINFHSA-N 314.324 1.455 0 1 DDAF CS(=O)(=O)N1C[C@@H]2[C@H](c3ccccc3)[C@H](C1)N2CC1CC1 100083781 CHNNBRZBAZTYBA-ZSHCYNCHSA-N 306.431 1.508 0 1 DDAF CC(C)SC[C@H]1CN(Cc2c[nH]c3c2N=CN[C@@H]3N)C[C@@H]1O 28467927 ZAMSDCKJWFVBTO-XUJVJEKNSA-N 323.466 1.169 0 1 DDAF CCN1CCN(CC(=O)[C@@](O)(c2ccccc2)C2CCC2)CC1 22940300 QUJJWKGJKRQKQA-LJQANCHMSA-N 316.445 1.881 0 1 DDAF CCCN1CCO[C@@H](c2ccc(O)c(NS(C)(=O)=O)c2)C1 28957479 MELREJZXKJUUCJ-CQSZACIVSA-N 314.407 1.547 0 1 DDAF C[C@@H]1CCC=C(CO)[C@H](O)C=C[C@@](C)(O)CCC(=O)O[C@@H]1C 2356510808 MLEVXUBGKNGNIW-GKLJAUDBSA-N 312.406 1.715 0 1 DDAF C[C@](O)(CC(=O)O)CC(=O)O[C@@H]1C(=O)CC[C@H]1c1ccccc1 2356790619 FUCOOJWXCMDPMC-ZLIFDBKOSA-N 320.341 1.661 0 1 DDAF C[C]1C=CN(C)C=C1CCC(=O)NCCCC[C@@H](N)C(=O)O 2356823618 GLEHLGFPRVJRRK-CQSZACIVSA-N 308.402 1.402 0 1 DDAF CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccc(F)cc2)[C@H]1O 2356834753 KELKADMIALCJSG-HMDCTGQHSA-N 324.396 1.110 0 1 DDAF CC(=O)O[C@H]1C[C@@](C)(O)c2coc(C)c2[C@H]2OC(=O)[C@H](C)[C@H]12 45097254 KOUVNGDGNNAPQW-XREXGKPXSA-N 308.330 1.981 0 1 DDAF in-man CCOC(=O)c1n[nH]c2c1C(=O)N(c1ccc(OC)cc1)C2=O 49089119 IABVUBMENCSXMK-UHFFFAOYSA-N 315.285 1.396 0 1 DDAF O=C1C[C@H](n2cnc3ccccc3c2=O)N2CCC[C@H](O)[C@H]2C1 145313851 AYAIVALJKWTZJV-PMPSAXMXSA-N 313.357 1.083 0 1 DDAF CC(=O)O[C@H]1C/C(C)=C/[C@@H](O)/C=C(/CO)[C@H]2CC(C)(C)[C@]12O 473107717 JXNSIQJORMRVGC-KEPWLTFJSA-N 310.390 1.325 0 1 DDAF CS(=O)(=O)Nc1ccccc1Cc1nc2cc(N)ncc2[nH]1 586949616 WIRUKMVHIBOIAQ-UHFFFAOYSA-N 317.374 1.502 0 1 DDAF CN(Cc1nc2cnccc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587171371 XMJREZYGVDOOPJ-UHFFFAOYSA-N 320.349 1.918 0 1 DDAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2c[nH]c(=N)[nH]c-2n1 586917294 SDHVVKCBJRMABM-DIFFPNOSSA-N 323.356 1.933 0 1 DDAF Cc1ccc([S@](=O)C[C@@]2(C(F)F)NC(=O)N=C2O)cc1 5923152 WJPJYWIFOIGGJE-YUNKPMOVSA-N 302.302 1.786 0 1 DDAF CCOC(=O)[C@H]1C(=O)N[C@@]23CCC[C@@H]2[C@@H]1c1ccccc1O3 169295746 LTBOSOCGPQIKMW-ABYLEIOUSA-N 301.342 1.968 0 1 DDAF C[C@H](NS(C)(=O)=O)c1onc(-c2ccccc2)c1C(=O)O 2356300761 XOZLQCATDZZEFF-QMMMGPOBSA-N 310.331 1.650 0 1 DDAF C[C@@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21 8581910 KLQFQJDEPBUNAK-ZETCQYMHSA-N 302.313 1.440 0 1 DDAF CC(=O)SC[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C(=O)O 27319815 WOZSBKHGDQIXPZ-NOZJJQNGSA-N 307.371 1.945 0 1 DDAF CC(C)C[C@H](NC(=O)[P@@](N)(=O)[C@H](N)CC(C)C)C(=O)O 29345106 JMGWUORMIOLELX-VUPYVKPUSA-N 307.331 1.763 0 1 DDAF O=C(NCCc1cccnc1)C1=CCC[C@@H]1C(=O)N1CCCC1 40576884 GQAKBVKAWJGHDD-INIZCTEOSA-N 313.401 1.699 0 1 DDAF N=C(N)c1ccc(-c2ncc(-c3ccc(C(=N)N)nc3)cn2)cc1 45339924 LPDPLFFUXJCADW-UHFFFAOYSA-N 317.356 1.774 0 1 DDAF NS(=O)(=O)c1ccc(-c2nnc3ccc(Cl)nn23)cc1 82060390 USRCQYFYQSZGJD-UHFFFAOYSA-N 309.738 1.092 0 1 DDAF Cc1cnc(N(C)CCN(C)C)nc1N[C@H]1CCSC1=O 82202139 WICNWELDJQCURS-NSHDSACASA-N 309.439 1.227 0 1 DDAF CC(C)(NC(=O)CCCn1ccc(=O)[nH]c1=O)c1ccccc1 84653698 NBDAOENJIXBNCG-UHFFFAOYSA-N 315.373 1.368 0 1 DDAF CC(C)(C)C(=O)OC[C@H](NC(=O)OCc1ccccc1)C(=O)O 95535298 YRGZZWVVNGYXEY-LBPRGKRZSA-N 323.345 1.955 0 1 DDAF CCNC[C@@H](O)COc1cc2c(cc1OC)C(=O)[C@H](C)OC2 96908388 MUBCEEJEIRPQLX-CMPLNLGQSA-N 309.362 1.146 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)c2coc(C)c2[C@@H]2OC(=O)[C@@H](C)[C@H]12 230091164 KOUVNGDGNNAPQW-OHIVBSHWSA-N 308.330 1.981 0 1 DDAF endogenous,in-man O=C(O)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2 247429598 UEGKCDQDZOUFSN-DVZHBHJUSA-N 319.744 1.707 0 1 DDAF COC(=O)c1cc2nc(CSC(C)(C)C(=O)O)[nH]c2cn1 586958946 IVQGXWQVEMOFQB-UHFFFAOYSA-N 309.347 1.841 0 1 DDAF COC(=O)c1ccc2nc(CNC(=O)c3cscn3)[nH]c2n1 587027807 HJHLYQOKUUMPKC-UHFFFAOYSA-N 317.330 1.131 0 1 DDAF N=c1[nH]c2nc(CC(=O)OCc3ccccc3)nc-2c(Cl)[nH]1 587781482 KTGCHLAQNWSJMM-UHFFFAOYSA-N 317.736 1.656 0 1 DDAF CC(=O)N1CCC(NC(=O)NC23C[C@@H]4CC2C[C@H](C4)C3)CC1 1857549447 HRSUHIFVSNTZJT-YRFCHQJDSA-N 305.422 1.875 0 1 DDAF NC(=O)c1cn(Cc2ccccc2)c(=O)n1Cc1ccccc1 1626574 OXHZBWBDUHCVRO-UHFFFAOYSA-N 307.353 1.845 0 1 DDAF CO[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 103268988 IMFJUEPTONATEU-KKBVYLPWSA-N 301.342 1.403 0 1 DDAF CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)O 102346332 XRCRWCVBMHENNE-UHFFFAOYSA-N 304.339 1.269 0 1 DDAF CC(C)n1cc2c(n1)CCc1c-2sc(NC(N)=O)c1C(N)=O 66074580 VMEKZWPKKDUORL-UHFFFAOYSA-N 319.390 1.881 0 1 DDAF CN1C(=O)[C@@H](O)[C@H](c2ccccc2)[C@]1(O)[C@H](O)c1ccccc1 38440837 ALITVAWGEMGHBI-CUSZFKRNSA-N 313.353 1.025 0 1 DDAF biogenic,in-vitro COc1cccc(N2C(=O)CN(Cc3cn[nH]c3)C[C@H]2C)c1 71928256 LNDOZVDOBYLBET-GFCCVEGCSA-N 300.362 1.656 0 1 DDAF NC1=NC[C@@H](CCNC(=O)c2cc3c(cn2)[nH]c2ccccc23)N1 14767534 YGFACAUGZLLRPQ-SNVBAGLBSA-N 322.372 1.123 0 1 DDAF biogenic N=C(N)c1cccc(-c2cn(-c3cccc(C(=N)N)c3)nn2)c1 45255017 NULHAFIELSBCLY-UHFFFAOYSA-N 305.345 1.502 0 1 DDAF CN1Cc2c(C(=O)NCCF)ncn2-c2ccc(F)cc2C1=O 95593024 KYBYJLWQPCTTIF-UHFFFAOYSA-N 320.299 1.296 0 1 DDAF c1ccc(CO[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)nc1 96183473 QAQXJSMKFSLVHY-JKSUJKDBSA-N 311.389 1.351 0 1 DDAF CN1C=CN(CCN(C)S(=O)(=O)c2ccccc2)/C1=C\N=O 148123001 XFCMBNOCXVDVCD-OWBHPGMISA-N 322.390 1.591 0 1 DDAF Cc1cncc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc12 586935721 KCYKECUCHCFTDJ-UHFFFAOYSA-N 319.390 1.948 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1cnn(C)c1)O2 587390705 HTZQTGPCZCTUEQ-HNNXBMFYSA-N 301.302 1.256 0 1 DDAF O=C1NS(=O)(=O)CC12c1cc(F)ccc1-c1ccc(F)cc12 13446544 DRGMQNAKYOITLD-UHFFFAOYSA-N 321.304 1.691 0 1 DDAF CO[C@H]1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)[C@H]1OC)[C@@H]34 169345886 STEVZZSXXYCHDS-XFHWEBQZSA-N 308.422 1.122 0 1 DDAF Cc1cc(=NC(=O)Cn2cc(-c3ccccc3Cl)nn2)[nH]o1 1857609063 CDWDVYCZCOTWAR-UHFFFAOYSA-N 317.736 1.956 0 1 DDAF CCCNC(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1F 2356300790 RNMPJUPDUPMRHP-HUUCEWRRSA-N 321.396 1.603 0 1 DDAF CC1(C)[C@@H]2CC=C3[C@H](C(=O)O)[C@@H](O)CC[C@H]3[C@@]2(O)CC[C@H]1O 2356329671 JVSLBSRFOFQNDC-LZQHRPSPSA-N 310.390 1.316 0 1 DDAF CCOC(=O)c1cnc(CN)c2cc(OC)c(OC)c(OC)c12 29332059 KYIYYSNDEIDYOF-UHFFFAOYSA-N 320.345 1.896 0 1 DDAF CC[C@@H]1NC(=O)c2cccnc2-n2c1nc1ccccc1c2=O 61921408 KMFRFDZVGRUQOY-LBPRGKRZSA-N 306.325 1.975 0 3 DDAF CCNc1cc(-c2cnc(CCNC(=S)NC)[nH]2)ccn1 26267807 NEWIMDCJBUPGAE-UHFFFAOYSA-N 304.423 1.540 0 1 DDAF COC1=C[C@]23CCCN2Cc2cc4c(cc2C[C@H]3[C@@H]1O)OCO4 2356859589 SVZNFSDZGADOFA-KKXDTOCCSA-N 315.369 1.827 0 1 DDAF C[C@]12CC[C@H]3O[C@@H](CN)OC[C@]3(C)[C@@H]1CC[C@H]1OC(=O)C[C@H]12 2356874196 YTUUQJIRINEBJY-SWGRCCKASA-N 309.406 1.835 0 1 DDAF Oc1ccc2c(c1)OC[C@@]1(O)c3c(cc4c(c3O)OCO4)O[C@@H]21 14648543 KVZNRXOMVOCEBF-JKSUJKDBSA-N 316.265 1.540 0 1 DDAF biogenic Cc1cc(=O)oc2cc(C(=O)NC(=O)[C@@H]3CCCN3)ccc12 40892163 HKOLAEDCMJNGPK-LBPRGKRZSA-N 300.314 1.110 0 1 DDAF O=C(CC(=O)Oc1cccc(C(=O)O)c1)NCc1ccccc1 45336686 LBNJDGUECGHXKH-UHFFFAOYSA-N 313.309 1.997 0 1 DDAF Nc1nn2cccnc2c1-c1cc(NCc2cccnc2)ncn1 45317884 ZAJZFBGLQXRCPE-UHFFFAOYSA-N 318.344 1.776 0 1 DDAF CCc1ccc(C2=NN(CN3CCN(C)CC3)C(=O)CC2)cc1 49808047 FYNDVTWWVWKLSF-UHFFFAOYSA-N 314.433 1.780 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]2[C@@H]1C 238788975 GIBGTMIKVMTTHM-FYUMQQLISA-N 324.373 1.297 0 1 DDAF CC(C)n1c(=O)ccc2cnc(N3CCC(CO)CC3)nc21 473121602 PZCOVRMQVKTFHC-UHFFFAOYSA-N 302.378 1.581 0 1 DDAF Nc1ncnc2[nH]c(C(F)(Br)Br)nc12 587087199 MXKALIBBRAYMAB-UHFFFAOYSA-N 324.939 1.805 0 1 DDAF NCCOCCOCCc1nc2cc3c(cc2[nH]1)OCCCO3 587246803 WXHBNMOIOWZJHY-UHFFFAOYSA-N 321.377 1.259 0 1 DDAF CCCC(=O)NCc1ccc(OC[C@H](O)CNC(C)C)cc1 169335448 GYWKMEBLZNJXNI-OAHLLOKOSA-N 308.422 1.841 0 1 DDAF O=C(O)CCC(=O)NCC1(N2CCOCC2)CCCCCC1 1857753743 NYBUAAWNBOOHLA-UHFFFAOYSA-N 312.410 1.393 0 1 DDAF NC[C@@H]1OB(O)c2c(OCc3ccccc3)ccc(Cl)c21 1772602439 FOYRYDZBEIGNBF-ZDUSSCGKSA-N 303.554 1.637 0 1 DDAF COc1cc2oc(C)cc(=O)c2c(O)c1CC[C@H](O)C[C@H](C)O 13385311 KGNHXSDZEFTYDT-ONGXEEELSA-N 322.357 1.880 0 1 DDAF biogenic,in-vitro CC(=O)O[C@H]1CC(C)=C2C=C[C@@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]12 15059549 SYTRJRUSWMMZLV-UUOOPVRBSA-N 306.358 1.753 0 1 DDAF endogenous,in-man Nc1nc(-n2cccn2)nc(N2CCCCC2)c1Br 164890944 JJVSQYWMMZXTGT-UHFFFAOYSA-N 323.198 1.997 0 1 DDAF COc1ccc2c(c1)OC(N)=C1C(=O)N(CC(C)C)C(=O)C[C@H]12 1857754021 TYXYQLFTTIDNCK-LBPRGKRZSA-N 316.357 1.756 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccc(F)cc1 4730942 SQAVILJPMQQGPD-OWLDWWDNSA-N 314.316 1.571 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1[C@H]2C[C@H]3CN(C2)C[C@H]31 101238106 MRKYTIJPEALHEE-ZBHNRTSDSA-N 321.808 1.611 0 1 DDAF COCCc1cccc(Nc2n[n+]([O-])c3ccccc3[n+]2[O-])c1 101004955 DNVZQTUUXDTYLE-UHFFFAOYSA-N 312.329 1.434 0 1 DDAF N=C(N)N1[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 100664675 KPMQSOLTZZLZPX-KCQAQPDRSA-N 317.389 1.195 0 1 DDAF Cc1n[nH]c(N)c1-c1nc2ccc(CNCCO)cc2s1 114400760 XFXQMZJSCLGLIJ-UHFFFAOYSA-N 303.391 1.659 0 1 DDAF Cc1cccc2ncn(Cc3n[nH]c(-c4ccncc4)n3)c(=O)c12 32541637 GDQLDIRHSDCLPF-UHFFFAOYSA-N 318.340 1.933 0 1 DDAF COc1ccc2nc(C)cc(-n3cc(CNC(C)=O)nn3)c2c1 71282271 SFCSGOORFFORDY-UHFFFAOYSA-N 311.345 1.769 0 1 DDAF Cc1noc([C@H]2C[C@@H]3CN(C(=O)C4CCN(C)CC4)C[C@H]3O2)n1 299842338 MIDNKLSDIXMVEA-MGPQQGTHSA-N 320.393 1.008 0 1 DDAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2c(O)nc(N)nc2[nH]1 587930902 QNKMPQKUONHBGI-ABKXIKBNSA-N 311.345 2.095 0 1 DDAF CC1(C)OC(=O)C[C@H]1c1nc2ccc(S(C)(=O)=O)cc2[nH]1 586911710 SSLWMAGHVPCZBR-VIFPVBQESA-N 308.359 1.776 0 1 DDAF C[C@H](C(=O)n1ncc2ccc(Cl)cc2c1=O)N1CCOCC1 587654513 KRNJAFFWNLMOAQ-SNVBAGLBSA-N 321.764 1.411 0 1 DDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)CO)N1 587824380 BKIRSHJADAPKHY-JSTDYGSISA-N 304.159 1.517 0 1 DDAF COC(=O)c1cnn(C)c1[C@H]1c2ccsc2CCN1C(N)=O 962717129 SVEFXZBJGREEJI-GFCCVEGCSA-N 320.374 1.294 0 1 DDAF CC1=C[C@@]2(C)O[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@H]2N=C1 169360324 UQCHPDGGNVMHGD-YRBFXIGRSA-N 310.353 1.728 0 1 DDAF CC(=O)[C@@H]1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1 169690020 LQMOHYXFRBNNAV-JKSUJKDBSA-N 324.336 1.645 0 1 DDAF COC[C@@H](C)Oc1nncc(-c2cnnc(SC(C)C)n2)n1 1857603348 QGJLDRZFCQMGAG-SECBINFHSA-N 322.394 1.638 0 1 DDAF COc1ccc(C2=NN(CCC(=O)NC3CC3)C(=O)CC2)cc1 221187 WADJFSBPRXJIFV-UHFFFAOYSA-N 315.373 1.690 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)NCc1ccccc1 4730995 BQNRVAYWAKBZJZ-XRGAULLZSA-N 310.353 1.110 0 1 DDAF Nc1ncnc2[nH]c(SCc3ccc(C(=O)O)cc3)nc12 26440044 MJARMAVBBZEFAA-UHFFFAOYSA-N 301.331 1.926 0 1 DDAF Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)ccc12 27995155 ITUXIIYRXPLYNH-UHFFFAOYSA-N 308.345 1.506 0 1 DDAF NCCCc1c(O)nc(Nc2ccc3c(c2)CCC3)[nH]c1=O 28570918 DNFACDUFZKRKGL-UHFFFAOYSA-N 300.362 1.599 0 1 DDAF CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)n(O)c1=O 66103416 SJUZNBIKMRHZMQ-UHFFFAOYSA-N 318.373 1.956 0 1 DDAF CO[C@]12C3=C[C@@H](O)C[C@H]1c1cc4c(cc1CN2CC3)OCO4 2356852889 QUIMJGBWGNYYEC-HACGYAERSA-N 301.342 1.752 0 1 DDAF O=C1[C@H]2CC3C[C@@H]1CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C2 64624599 FJJHRCLHBNAGQE-ZGNHZNFISA-N 324.301 1.158 0 1 DDAF in-vitro CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(CCCC)c2n1 40848553 JCYZAOZKOPTDQZ-UHFFFAOYSA-N 323.422 1.754 0 1 DDAF O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)Cc1ccccn1 45353428 MKLQBCOPDOCXHS-HNNXBMFYSA-N 307.353 1.494 0 1 DDAF O=C1O[C@@]23C[C@@H](O)[C@@H](CC2=C1[C@@H]1CCCCN1)N1CCCC[C@H]13 140076108 OXYAQOXZSUFYEP-KIBLCYBISA-N 318.417 1.112 0 1 DDAF NCCCCN(C[C@@H]1CNCCN1)[C@H]1CCCc2cccnc21 473169316 NIFWLIOQZQVIEH-IRXDYDNUSA-N 317.481 1.061 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CCCNS(C)(=O)=O)O2 587408080 DUDHMNHLJHWFTB-JTQLQIEISA-N 312.391 1.240 0 1 DDAF c1cc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)[nH]n1 203754343 AXSPCZXHBHHPJT-NSHDSACASA-N 309.377 1.826 0 1 DDAF CCc1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1 144531433 XZXWUTWMPLYWHJ-UHFFFAOYSA-N 303.753 1.806 0 1 DDAF COc1ccc(CN2C[C@@H]3[C@H](C)OC(=O)C[C@H]3CC2=O)cc1 5923635 UFCJAHNAPOXBRE-NJZAAPMLSA-N 303.358 1.995 0 1 DDAF COc1cccc2nc(C[C@@H]3CNCC[C@H]3CC(=O)O)[nH]c12 2356449163 CXUQWORYNREGOL-WDEREUQCSA-N 303.362 1.814 0 1 DDAF Nc1cc([C@@H]2CCCNC2)nc2c(-c3ccns3)cnn12 66099506 NFISLTSSEJDGDG-SECBINFHSA-N 300.391 1.902 0 1 DDAF CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1NCC(=O)O 21522861 CMFDSBFCJKYDOF-UHFFFAOYSA-N 308.359 1.451 0 1 DDAF CN(C)CCOC(=O)C1=CC2=C3CSCCC3=N[C@H]2C=C1 72121485 MEPCADZWEOEKIZ-AWEZNQCLSA-N 304.415 1.844 0 1 DDAF O=C(O)C[C@H]1SC2=NCCN2[C@]1(O)c1ccc(Cl)cc1 39200839 PDEPTFOGWGJVHL-MFKMUULPSA-N 312.778 1.747 0 1 DDAF Cn1cnc2c(NCCCO)nc(NCc3ccccc3)nc21 49035263 YNVMJRXBWLLZNG-UHFFFAOYSA-N 312.377 1.770 0 1 DDAF CC(C)n1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)CCN2 82204517 POHNDMKWXJOKOG-UHFFFAOYSA-N 316.361 1.334 0 1 DDAF Cn1ccc(C2=NCC(=O)N3CCc4c(CO)cccc4C3=C2)n1 149195248 NDLSBZYQEJXMFM-UHFFFAOYSA-N 322.368 1.141 0 1 DDAF COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1O 84690201 ARRUYERCLLVCNV-FNORWQNLSA-N 311.290 1.946 0 1 DDAF C[C@]12C=C[C@@H]([C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)[C@@](C)(O)C2=O 199741245 VBQRHVGJRWOHMT-TZFWXBFWSA-N 311.337 1.318 0 3 DDAF Cc1ccc(N2CC[C@H]3[C@@H]2CCN3C(=O)c2cscn2)nn1 299841724 CVMXFSCPCSKFQT-STQMWFEESA-N 315.402 1.735 0 1 DDAF O=C(/C=C/c1nc2c(O)nc(S)nc2[nH]1)Nc1ccccc1 587244318 NUOMUXIAAQWSKK-VOTSOKGWSA-N 313.342 1.999 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2ccc(Br)nc2[nH]1 586891589 RMGLRUQTUQOFNA-RXMQYKEDSA-N 300.112 1.099 0 1 DDAF CCOC(=O)[C@H]1COCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587415080 YNBTYEBCZZLHBD-PXAZEXFGSA-N 319.357 1.881 0 1 DDAF COC(=O)c1ccc2nc(Cc3ccc(N)nc3)[nH]c2c1OC 587255001 UPKSWSXMVSYZRM-UHFFFAOYSA-N 312.329 1.926 0 1 DDAF O=C(CNc1ccc(Cl)cc1Cl)N[C@H]1CCOC1=O 1857543259 STIYIKWAGRVWCI-JTQLQIEISA-N 303.145 1.837 0 1 DDAF CO[C@H]1C[C@]23C(=C[C@@H]1O)CCN2CCc1cc2c(cc13)OCO2 15204081 ZIAIDGYDHGYWBH-JCGIZDLHSA-N 315.369 1.578 0 1 DDAF endogenous,in-man CC1(CNC(=O)c2cc(COc3ccccc3F)[nH]n2)COC1 19771445 CRWJYBDJASKSJH-UHFFFAOYSA-N 319.336 1.894 0 1 DDAF NCc1cc(N2CCN(C(=O)Nc3ccccc3)CC2)ncn1 1857620349 GPWLMDGKKWGFNG-UHFFFAOYSA-N 312.377 1.289 0 1 DDAF O=C1c2cc(Cl)ccc2-n2c(noc2=O)[C@@H]2CSCN12 1649455 FUZDMGFZNWZZSV-VIFPVBQESA-N 309.734 1.680 0 1 DDAF Cc1nccc(C[C@@H]2[C@H](NC3CCCC3)C[C@@H](O)[C@H]2CO)n1 2356288700 JJMOEEKESCYYAR-MWDXBVQZSA-N 305.422 1.218 0 1 DDAF COC(=O)C1=C(C(=O)OC)[C@@]23C[C@H]4CC[C@@]2(C(=O)[C@H]1O3)C4(C)C 105505023 NEDQAWRPFLOHDN-SIOHJELWSA-N 320.341 1.176 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCCC3)nc21 26830137 LFVIXUBNPBQUIE-UHFFFAOYSA-N 302.334 1.297 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@H]1O)c1cccs1 2356752863 YWVQYFWBAIZDGU-VNHYZAJKSA-N 324.446 1.529 0 1 DDAF CC[C@H]1CCC(=O)N1CC(=O)NCCN1[C@@H](C)CCC[C@@H]1C 27733719 GOZSTIKDIDBVSL-KKUMJFAQSA-N 309.454 1.767 0 1 DDAF COc1ccc(-c2csc(NC(=O)C(=O)O)n2)cc1OC 39415207 CTISGDWSANJZIG-UHFFFAOYSA-N 308.315 1.850 0 1 DDAF O=C(NCN1CCN(c2ccc(F)cc2)CC1)c1cnccn1 34809485 BUARQTSOMULEIT-UHFFFAOYSA-N 315.352 1.125 0 1 DDAF CN1CCN(CC2CC2)C(=O)c2cnc(N3CCCCC3)nc21 299850215 PPXVTRGLVXNBNH-UHFFFAOYSA-N 315.421 1.769 0 1 DDAF O=C1N(Cc2ccccc2)c2ccccc2[C@]1(O)Cc1nn[nH]n1 653757060 DCYRYOVOVFRENY-QGZVFWFLSA-N 321.340 1.177 0 1 DDAF O=C(Cn1ccccc1=O)n1ncc2ccc(Cl)cc2c1=O 587655168 UZIVRYXAIROYAR-UHFFFAOYSA-N 315.716 1.552 0 1 DDAF CC(C)(CO)[C@@H](O)c1nc2cncc(Br)c2[nH]1 586904847 VYUZQIGCTBLROX-VIFPVBQESA-N 300.156 1.772 0 1 DDAF O=C(O)[C@H]1C(c2nc3cc(Cl)nc(Cl)c3[nH]2)[C@@H]1C(=O)O 587970410 GVGGNIOXWDJVRL-WDSKDSINSA-N 316.100 1.764 0 1 DDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(F)c2[nH]1 586937528 GAKFOIJHNCCXDT-QMMMGPOBSA-N 323.353 1.475 0 1 DDAF CC(=O)NC[C@H]1CN(c2cccc(Br)c2)C(=O)O1 11524879 OXOSHXRPNAASAZ-NSHDSACASA-N 313.151 1.910 0 1 DDAF COc1ccc(C(=O)NC(=O)N[C@@H]2CN3CCC2CC3)cc1 13454160 ZFGNIPLBRCZXEE-CQSZACIVSA-N 303.362 1.229 0 1 DDAF C/C(=C\CC[C@]1(C)[C@@H](C(=O)O)C[C@H]1[C@](C)(O)C(=O)O)C(=O)O 1857547831 QYTRYTIHFJMWRS-FQBVHBCQSA-N 314.334 1.360 0 1 DDAF COC(=O)N[C@@H](C=Cc1ccccc1)[C@@H](C(C)=O)C(=O)OC 1857621889 UGRJGXUZAFZMOI-UONOGXRCSA-N 305.330 1.803 0 1 DDAF CC(=O)N1C[C@H]2CN(C(=O)C3CCCCC3)CCN2C(C)(C)C1 2356302811 CLEGMVBGSXWCSA-MRXNPFEDSA-N 321.465 1.720 0 1 DDAF Cc1cnc(-c2nnc(N(C)C(=O)[C@H]3CCCO3)s2)cn1 1348864 JFXIUNONSAETHV-SNVBAGLBSA-N 305.363 1.445 0 3 DDAF CC(=O)O[C@H]1[C@H]2CC(=O)[C@@H]3CCCN4CCC[C@@]23[C@]4(O)C[C@H]1C 2356417415 AKCWSFCMVXYCNL-LAVOVKJDSA-N 321.417 1.728 0 1 DDAF COC(=O)[C@H]1[C@@H](OC(=O)c2cccc(O)c2)C[C@H]2CC[C@@H]1N2C 26499282 IQXBUEUAOWARGT-UQOMUDLDSA-N 319.357 1.573 0 1 DDAF NC(=O)C[S@](=O)C[C@@H]1CNCC[C@@H]1c1ccc(Cl)cc1 28467397 HTNCAQKKLWFUAC-SCLGINMFSA-N 314.838 1.267 0 1 DDAF CCCC(=O)Nc1ccc(OC(=O)NN2CCOCC2)cc1 29463796 QYXSPBTWPYMYOZ-UHFFFAOYSA-N 307.350 1.761 0 1 DDAF CC1(C)Oc2ccc(C(N)=O)cc2[C@@H](N2CCCCC2)[C@@H]1O 29344920 BRZLIINFOFCAEJ-CABCVRRESA-N 304.390 1.844 0 1 DDAF COc1cc(C=CC(=O)N2CCC=CC2=O)cc2c1OCO2 2356667078 SUHIRCMTPMDNGD-UHFFFAOYSA-N 301.298 1.752 0 1 DDAF Cc1nc2ncnn2c2c1CCN2[C@@H](C)[C@H](O)c1ccccc1 28016246 FZCXAHKAYXMLKZ-WFASDCNBSA-N 309.373 1.917 0 1 DDAF CC(=O)O[C@H]1CC[C@H]2N[C@@H]1C[C@@H]2S(=O)(=O)c1ccccc1 26171461 KOARYNWLUMXWBM-KBXIAJHMSA-N 309.387 1.285 0 1 DDAF COCCn1c(=O)c(NCC(C)C)c2n(c1=O)C[C@H](C(C)C)N2 82224151 CLGHOEKTHLBBDT-GFCCVEGCSA-N 324.425 1.174 0 1 DDAF CC(=O)Nc1nn(C)c2nc3nc4c(c(N)c3cc12)CCCC4 84705250 HAYPUYGNEIACAV-UHFFFAOYSA-N 310.361 1.936 0 1 DDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N(C)CC1CC1 618014346 VGEPYBBUFFXAHH-GHJWDPDVSA-N 316.405 1.063 0 1 DDAF CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O 473130623 LEFKJZFEUFCKPD-LBPRGKRZSA-N 315.416 1.776 0 1 DDAF COc1cc2nc(CCS(=O)(=O)N(C)C)[nH]c2cc1F 586931784 KDKVMSSWSJPDHC-UHFFFAOYSA-N 301.343 1.145 0 1 DDAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(CN3CCOCC3)cc2[nH]1 587236175 UCSLMOIHGSHCHA-STQMWFEESA-N 314.389 1.245 0 1 DDAF OC1(c2nc3ccc(CN4CCOCC4)cc3[nH]2)CCOCC1 586913873 RODAUFOYIUMFHL-UHFFFAOYSA-N 317.389 1.393 0 1 DDAF N=c1[nH]cc2nc(-c3ccc(F)c(Br)n3)nc-2[nH]1 587156204 ZHWUNBDHWZFVRM-UHFFFAOYSA-N 309.102 1.681 0 1 DDAF CCN(CCO)CCN1C(=O)c2cccc3cccc(c23)C1=O 1772597293 AQPAWVDJNPSVPT-UHFFFAOYSA-N 312.369 1.750 0 1 DDAF COc1ccc(O)c([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)c1 14643293 UQHZRUGNEDYSJL-HOTGVXAUSA-N 318.281 1.489 0 1 DDAF biogenic N#Cc1cc2c(-c3cccc(N4CCNCC4)n3)n[nH]c2cn1 205260772 ZGWSHPABIRQOBE-UHFFFAOYSA-N 305.345 1.301 0 1 DDAF COc1ccc(CC(=O)NCCCn2cncc2C)cc1OC 1857617652 YMTVHXYNSPQUBD-UHFFFAOYSA-N 317.389 1.958 0 1 DDAF CC(C)N=c1nc(-c2ccccc2)[nH]c(=N[C@H]2CCCOC2)[nH]1 1857649803 DPUCDTPWASWBIH-AWEZNQCLSA-N 313.405 1.794 0 1 DDAF COCCN1C(=O)[C@H]2C[C@@H](CN2C(C)=O)Oc2ccccc21 2356458718 RQYSTJZOZUYHIK-GXTWGEPZSA-N 304.346 1.048 0 1 DDAF O=C1N=c2ccccc2=C/C1=C1/N=NN(c2ccc(F)cc2)N1 103814453 NQMPOIGYDYXVIG-FYWRMAATSA-N 307.288 1.370 0 3 DDAF Cc1ccc2nc3n(c2c1)[C@H](CNC(=O)CCC(=O)O)COC3 2356300104 TXPQHZUPCQBBCK-LLVKDONJSA-N 317.345 1.397 0 1 DDAF CN1[C@H]2CC[C@H]1CC(OC(=O)n1c(=O)n(C)c3ccccc31)C2 100649492 CACTWHPVMJYETL-RYUDHWBXSA-N 315.373 1.950 0 1 DDAF CCCn1c(=O)c2[nH]c(N3CCCC3)nc2n(CCC)c1=O 29553345 GNPJLZZDCJQSCM-UHFFFAOYSA-N 305.382 1.307 0 1 DDAF Cc1ccc2c(c1)=C(c1ccncc1)NN=C(c1cccnc1)N=2 103853667 IOAWISQDXAYALA-UHFFFAOYSA-N 313.364 1.526 0 3 DDAF C[C@@H](NS(C)(=O)=O)[C@H](c1cccs1)N1CCOCC1 23181778 CCERMTRUYGEXEB-ZYHUDNBSSA-N 304.437 1.059 0 1 DDAF CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)C12CC2 504574952 JEEMXIZVKNXKNM-WUBZUPLASA-N 322.401 1.565 0 1 DDAF biogenic C#CC#CC#C[C@H](O)[C@@H]1OC(=O)O[C@@H]1CCCCCCC(=O)O 13540437 YKIOQZBNOCGEOJ-LZWOXQAQSA-N 318.325 1.317 0 1 DDAF biogenic COc1c2c(cc3c1OCO3)[C@]13CCN(C2)[C@H]1CC=C[C@@H]3O 238731819 XJJVWAWKCIATTE-GRDNDAEWSA-N 301.342 1.570 0 1 DDAF CCOC(=O)/C(=C/N(C)C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587387140 NJURBPJXVXDMJH-SAAWKEMMSA-N 318.373 1.920 0 1 DDAF NC(=O)c1ccc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2c1 587250737 YKJINTCLCKHFLC-UHFFFAOYSA-N 310.313 1.538 0 1 DDAF Cc1cc2nc([C@H](O)[C@H](O)CO)[nH]c2cc1Br 586891971 RQNACKSKOWXGJA-NXEZZACHSA-N 301.140 1.020 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(F)c(F)c2[nH]1 587203577 LVBJTFUUEWZVPM-JTQLQIEISA-N 324.331 1.920 0 1 DDAF CCC[C@H](c1nnnn1Cc1cccs1)N1CCN(C)CC1 19501954 DXQSAJLJUAFEPH-CQSZACIVSA-N 320.466 1.872 0 3 DDAF O=C1NN=C(N2CCc3nc(-c4ccccc4)oc3C2)[C@H]2C[C@H]12 168186981 ZMQCTETYFQRFAE-RYUDHWBXSA-N 308.341 1.779 0 1 DDAF CCN(CC)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C 2356307812 VEEJNNKZXWDXTO-ARFHVFGLSA-N 310.486 1.746 0 1 DDAF CS(=O)(=O)N1CCC2(CCN(Cc3ccncc3)CC2)CC1 3956205 RYRDJAICZGRMCF-UHFFFAOYSA-N 323.462 1.719 0 1 DDAF Cc1ncc(CO)c2cc(-c3nc4ccncc4[nH]3)c(=O)oc12 6733039 DIDJHKXMWPJEOE-UHFFFAOYSA-N 308.297 1.927 0 1 DDAF CN1CCN(CCCNC(=O)c2cc3sccc3n2C)CC1 20355635 HSMFQHQGXSVUMI-UHFFFAOYSA-N 320.462 1.607 0 1 DDAF COC(=O)[C@H]1CC2=C(CN1C)N(Cc1ccc(Cl)cc1)[CH]N2 2356816013 PLOIVLJHOQNNJK-CQSZACIVSA-N 320.800 1.953 0 1 DDAF CCS(=O)(=O)N[C@H](C)[C@H](c1cccs1)N1CCOCC1 34901707 OKJICJPTXKIVHQ-DGCLKSJQSA-N 318.464 1.449 0 1 DDAF CC[C@H](C)Oc1ccccc1-c1ncc(-c2nnn[nH]2)c(=O)[nH]1 39291394 FXYFCHIWHHJQLC-VIFPVBQESA-N 312.333 1.794 0 1 DDAF N[C@H](Cc1cc(Cl)c(C(=O)O)cc1CCC(=O)O)C(=O)O 72124755 YKFUCGDAIVOHQX-SNVBAGLBSA-N 315.709 1.010 0 1 DDAF CN1C[C@H]2CN(C(=N)c3nc4cc(F)c(F)cc4[nH]3)C[C@H]2C1 73156855 KPNXFEQRRQVTRX-DTORHVGOSA-N 305.332 1.660 0 1 DDAF COC(=O)c1ccc(CN2C(=O)CC[C@H]2Cn2ccnc2)cc1 71296219 FJVYFWPDOHYLCS-HNNXBMFYSA-N 313.357 1.861 0 1 DDAF C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC(=O)O 40866650 CKSMAJWSIYUHLV-DZSDEGEFSA-N 324.417 1.873 0 1 DDAF O=C1CC[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)C(=O)N1 49067483 BERVIROBWDIAQO-LBPRGKRZSA-N 308.293 1.241 0 1 DDAF O=C(Cc1cccnc1)N1[C@H](CO)[C@@H]2c3ccccc3NC[C@@H]21 95894287 IALZKVNOGLHWAK-LZLYRXPVSA-N 309.369 1.405 0 1 DDAF C[C@@H](Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)N(C)C 587192471 ULSXRUQGRIERTI-JTQLQIEISA-N 310.423 1.306 0 1 DDAF Cc1c(Br)cnc2[nH]c(C[C@@H](O)CC(=O)O)nc12 586888167 HXLKTHKVGPXVMN-ZCFIWIBFSA-N 314.139 1.407 0 1 DDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cnc(Cl)[nH]c-2n1 587256349 GTFSHDORODNXKH-SSDOTTSWSA-N 311.773 1.560 0 1 DDAF NCCOCc1nc2ccc(I)cc2[nH]1 587244228 BPAJKQOQMPIUAC-UHFFFAOYSA-N 317.130 1.643 0 1 DDAF CS(=O)(=O)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1 586888798 CWKIGBDENVYGIP-CQSZACIVSA-N 318.354 1.754 0 1 DDAF COc1cc2c3c(c1)O[C@@](C(=O)O)(c1cccnc1)[C@@H](C2)C3=O 587435582 HFWYCHYZUKPDGR-SJCJKPOMSA-N 311.293 1.818 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc(CCO)cc3[nH]2)c1 587260305 QTERZJHHFILGQR-AWEZNQCLSA-N 324.384 1.439 0 1 DDAF CC[C@H](C)C(=O)[C@@]1(C)OC(=O)c2c1cc(O)c(C(=O)O)c2O 13373384 FCHMCBIMXYENLT-XHLQUELWSA-N 308.286 1.797 0 1 DDAF biogenic CO[C@H]1C=C[C@@]23c4cc5c(cc4C(=O)O[C@H]2CN[C@H]3C1)OCO5 14679311 VALATXGDIQJFFL-CHKZYTGQSA-N 315.325 1.139 0 1 DDAF COc1cc(/C=C/[C@@](CC(=O)O)(OC)C(=O)O)ccc1C(=O)O 14690642 SMWPODZFOYKZAS-NFAHFFEMSA-N 324.285 1.351 0 1 DDAF O=C(O)[C@H]1C[C@@H](O)CN1C(=O)CCc1c[nH]c2ccccc12 16026137 ZRSLRYTUCRMAJR-BXUZGUMPSA-N 302.330 1.147 0 1 DDAF biogenic O=c1cc(Cc2c(F)cccc2F)nc(N2CCOCC2)[nH]1 3648086 SKKVIBRHOFYYQF-UHFFFAOYSA-N 307.300 1.476 0 1 DDAF C[C@H]1CCCC[C@@H]1NS(=O)(=O)CCNC(=O)c1ccccc1 4940905 URSWRMPSHOZJDD-ZFWWWQNUSA-N 324.446 1.915 0 3 DDAF O=C(Nc1ncnc2nc(-c3ccccc3)[nH]c12)[C@@H]1CCCN1 58592224 XMGVJGBHABMOKP-NSHDSACASA-N 308.345 1.710 0 1 DDAF CN1[C@@H]2COC[C@@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 100939047 OUNSMXJSBSCHSD-STQMWFEESA-N 314.389 1.165 0 1 DDAF O=C(c1cc(Br)no1)N1C[C@H]2CNC[C@@H](C2)C1 114154751 ZJOMXSOGGLLQHD-HTQZYQBOSA-N 300.156 1.119 0 1 DDAF CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)C(C)C 27740828 UEZMSVSQEOROLR-JKSUJKDBSA-N 319.449 1.614 0 1 DDAF CC(C)[n+]1ccn(C[C@H](O)c2ccc(NS(C)(=O)=O)cc2)c1 27761070 MGLWWCYJWUIFAQ-HNNXBMFYSA-N 324.426 1.462 0 1 DDAF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(C)=O)[C@]1(O)CCC(=O)[C@]21C 14820093 DKYQYDPTWYXAFT-FEJXCRPKSA-N 322.357 1.158 0 1 DDAF biogenic Nc1nc(Cc2ccccc2)nc2c1nnn2C[C@H]1CCCCO1 84688759 KSCRGBNIAQFFGZ-CYBMUJFWSA-N 324.388 1.963 0 1 DDAF COCCCc1ccc2c(c1)[C@@]1(COC(N)=N1)C1(COC1)CO2 149407331 VTWHTZBWARHXHY-KRWDZBQOSA-N 318.373 1.215 0 1 DDAF O=C1NCCOCn2nncc2CC[C@H]1Cc1ccccc1 95664224 VIBVUMOWBQOFJS-AWEZNQCLSA-N 300.362 1.174 0 1 DDAF CO[C@@H]1O[C@H]2CO[C@@]1(OCc1ccccc1)[C@H]1OC(C)(C)O[C@H]21 254200983 SBEWAOCFMZWMSQ-SVZOTFJBSA-N 322.357 1.821 0 1 DDAF Cc1[nH]nc(O)c1[C@@H](c1ccccc1)c1c(O)nc(O)nc1O 653767978 SHVKNJOCZKXBAH-SNVBAGLBSA-N 314.301 1.511 0 1 DDAF Nc1cccc(C(=O)O)c1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587249049 AYPVXKKRTBDIID-UHFFFAOYSA-N 321.300 1.486 0 1 DDAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587960795 BXJIASVVRUGFPR-IUCAKERBSA-N 308.359 1.967 0 1 DDAF CC(C)Oc1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c1 587970571 KOMPJAPRBPNEKG-RYUDHWBXSA-N 304.302 1.849 0 1 DDAF C[C@@]1(C(=O)NC2CC2)OC(=O)[C@H](CCc2ccccc2)C1=O 169718182 NJPBXKCFSLRHGB-CXAGYDPISA-N 301.342 1.399 0 1 DDAF CCc1ccc(NC(=O)N2C[C@@H]3C[C@H](C(=O)NC)[C@H](C2)O3)cc1 1857583495 VFDFURNGAMOHOB-KKUMJFAQSA-N 317.389 1.616 0 1 DDAF CC[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)c1ccccc1 29321314 ZGWFGHLFROCFLB-NUJGCVRESA-N 317.385 1.203 0 1 DDAF CC1=C(CCC(=O)NCCCC[C@H](N)C(=O)O)CN(C)C=C1 2356853726 RIUCHRHECABHGX-AWEZNQCLSA-N 309.410 1.241 0 1 DDAF CC[C@H](C)[C@@H](O)C(=O)O[C@H](/C=C/C=C/C=C/C(=O)O)[C@]1(C)CO1 33955565 PXZGUAVTZUPRMI-YUUUQTOOSA-N 324.373 1.847 0 1 DDAF COc1c(OC[C@H](O)C(C)(C)O)cc2oc(=O)ccc2c1OC 14776105 VAESMIULJLPBJE-LBPRGKRZSA-N 324.329 1.321 0 1 DDAF biogenic CC(C)(O)[C@H](O)COc1c2ccoc2c(O)c2oc(=O)ccc12 238763268 SMXCZWUSKFXTLY-SNVBAGLBSA-N 320.297 1.755 0 1 DDAF CCCCCCNC(=O)n1cc(Br)c(=O)[nH]c1=O 95590957 DNJPRWUWXCQZFI-UHFFFAOYSA-N 318.171 1.437 0 1 DDAF CO[C@@H]1CN(C(=O)C2CC2)CCC(=O)N(C)c2ccccc21 299867655 QMNVUTQBMMULAR-OAHLLOKOSA-N 302.374 1.979 0 1 DDAF O=C1CC=C(c2nc3cnncc3[nH]2)NN1Cc1ccc(F)cc1 587163451 IVPRCTGQILRQNR-UHFFFAOYSA-N 324.319 1.770 0 1 DDAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)N1CCNC(=O)C1 587631992 ORMSSSSSUXMTNV-UHFFFAOYSA-N 309.728 1.841 0 1 DDAF Fc1cnc(Br)c2[nH]c(CC3OCCO3)nc12 586907144 FCWNIHAROJOAAZ-UHFFFAOYSA-N 302.103 1.775 0 1 DDAF CC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)OCc1ccccc1 13443204 GLWBEGURQKCXAV-TUKIKUTGSA-N 316.357 1.791 0 1 DDAF O[C@]1(c2ccccc2)C2CCN(CC2)[C@@H]1CN1CCOCC1 19365495 CCYXXYJAWASQPU-QZTJIDSGSA-N 302.418 1.301 0 1 DDAF CC(C)CN=c1nc(-c2cccc(N)n2)[nH]c(=NCC(C)C)[nH]1 1857648159 KXBSNIIOMINIBQ-UHFFFAOYSA-N 315.425 1.495 0 1 DDAF C[C@H]1CN(c2cc(=O)n(-c3ccccc3)c(=O)[nH]2)C[C@H](C)O1 4033701 LFXJUUYICXPGNE-RYUDHWBXSA-N 301.346 1.139 0 3 DDAF S=C(N[C@H]1C[C@H]2CC[C@@H]1C2)N1CCN(c2ncccn2)CC1 6875441 FSRZQVBKGFMZNG-MJBXVCDLSA-N 317.462 1.662 0 1 DDAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)NC(=O)c1ccccc1O)C2 101759926 BVUQSBJETDJMRU-VXGBXAGGSA-N 303.362 1.457 0 1 DDAF O=C(Nc1ncnc2nc(-c3ccccc3)[nH]c12)[C@H]1CCCN1 64373198 XMGVJGBHABMOKP-LLVKDONJSA-N 308.345 1.710 0 1 DDAF Nc1c(C2=NCCN2)cnn1-c1cccc(Br)c1 73166621 BTKGZIRTFZOGQK-UHFFFAOYSA-N 306.167 1.567 0 1 DDAF C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1nccs1 40892158 VNRCMCFRWRKGPN-SNVBAGLBSA-N 320.422 1.633 0 1 DDAF COc1nccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c12 586962408 RJKNSEPSWUDOKL-LURJTMIESA-N 318.362 1.898 0 1 DDAF CCOC(=O)[C@]1(C(C)=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441323 JYOWVKIYVLZKEH-BDJLRTHQSA-N 304.298 1.334 0 1 DDAF CCCCOC(=O)[C@@H]1CCc2cc3c(O)nc(O)nc3nc21 587559470 IIMNNOGEVZRBBR-SECBINFHSA-N 303.318 1.809 0 1 DDAF O=C(NCc1ccccc1)[C@H]1C(=O)c2cccc3c2N(CC3)C1=O 957743298 YIRHPLNRYBWDQW-OAHLLOKOSA-N 320.348 1.705 0 1 DDAF C[C@@]1(CO)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640564 WPUAFCNNEHNFKY-JQWIXIFHSA-N 305.252 1.392 0 1 DDAF C[C@H](CN1C=CN(C)C1=CN=O)NS(=O)(=O)C(F)(F)F 1857535260 BGCPTWHZKKQRKD-SSDOTTSWSA-N 314.289 1.098 0 1 DDAF N[C@@](C[C@H]1CCOc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O 13777313 XDGCJSJPDQNCBK-HNNUMXFLSA-N 305.330 1.446 0 1 DDAF COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)c1 169689298 DZWMBXNPBAFQCI-REWJHTLYSA-N 321.329 1.521 0 1 DDAF CNC(=O)c1cncc(/C=C\c2ccccc2S(N)(=O)=O)c1 206834167 PPIGVCKSGWXEBE-SREVYHEPSA-N 317.370 1.259 0 1 DDAF CCNc1ncc2ncc(=O)n(Cc3cccc(OC)c3)c2n1 4238743 PIDKODIHWKDESE-UHFFFAOYSA-N 311.345 1.675 0 1 DDAF CC(C)(C)[C@@]12C[C@H]3OC(=O)[C@@]4(CCC[C@@]34[C@@]13COC(=O)C3=O)O2 103106292 JOJLOVALPMDZLL-VKUSEKQFSA-N 320.341 1.152 0 1 DDAF CN(C)CCNCc1ccc2c(n1)N(C)c1cccnc1N2C 28087055 OERIDOMKSXFTBF-UHFFFAOYSA-N 312.421 1.977 0 1 DDAF CN1C(=O)C([C@H]2NC=Cc3c2[nH]c2ccccc32)C(=O)N(C)C1=O 103018912 NHBDUPGQHXAUNY-CQSZACIVSA-N 324.340 1.450 0 1 DDAF CN1C[C@@H]2C(=O)[C@H](C1)[C@@H](c1ccccn1)N(C)[C@@H]2c1ccccn1 36269652 PPWRNXJJIWDLMG-DACLVMHWSA-N 322.412 1.951 0 1 DDAF CO[C@@H]1CC[C@]23c4cc5c(cc4C(=O)O[C@H]2CN[C@@H]3C1)OCO5 14679331 BNNZKHPAYFIGHL-HSUJKARSSA-N 317.341 1.363 0 1 DDAF biogenic CNC(=O)[C@@H](c1csnn1)[S@@](=O)c1cc(C)ccc1C 40584727 ACGVICRZACIKJJ-MPBGBICISA-N 309.416 1.750 0 1 DDAF CNC(=O)[C@H](c1csnn1)[S@@](=O)c1cc(C)ccc1C 40584723 ACGVICRZACIKJJ-FKIZINRSSA-N 309.416 1.750 0 1 DDAF c1cc(-n2nnc3c4sc(C5=NCCN5)nc4ccc32)ccn1 45286633 VNSMVSXDISAXNA-UHFFFAOYSA-N 321.369 1.775 0 1 DDAF O=C(N[C@@H]1CCN2CCC[C@H]1C2)n1c(=O)[nH]c2ccccc21 253635279 DKRKNZHSEYJCMQ-NWDGAFQWSA-N 300.362 1.372 0 1 DDAF CC(C)CCNC(=O)c1nc([C@H]2CCCCN2C)nc(O)c1O 473087914 MGMPIAQXIRSXOC-LLVKDONJSA-N 322.409 1.821 0 1 DDAF COc1cc2c3c(c1)O[C@](C)([C@H]1CCCNC1=O)[C@@H](C2)C3=O 587440682 PUSWPKLQXNDRDP-NVGCLXPQSA-N 301.342 1.728 0 1 DDAF CC(=O)O[C@@H]1C[C@@](C)(O)C2=CCC(C)=C2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 13325509 ZPTLTKQKVWFFNY-QGEMJBLESA-N 306.358 1.897 0 1 DDAF in-man O=C(Nc1ccccc1F)c1cc(CN2CCOCC2)on1 15769388 SPGUPSHOAFDZFT-UHFFFAOYSA-N 305.309 1.898 0 1 DDAF CN1CCN(c2nc(-c3cccc(O)c3)nc3[nH]cnc23)CC1 1857568074 NIPRKUOAYBEEOE-UHFFFAOYSA-N 310.361 1.477 0 1 DDAF CC[C@H](C(=O)N1CCC(C)CC1)n1cnc2onc(C)c2c1=O 21088838 NAJSFOZRZDNGTR-GFCCVEGCSA-N 318.377 1.903 0 1 DDAF COC(=O)[C@@H]1CC2=C(CN1Cc1cccnc1)N(C(C)C)[CH]N2 2356558886 PBMJYMCBMASXBU-HNNXBMFYSA-N 315.397 1.473 0 1 DDAF COC(=O)C[C@@H]1OC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1 199228798 BHVSUBMUOJTAOD-AAEUAGOBSA-N 313.375 1.294 0 3 DDAF O=C1CNC[C@H]2[C@H](c3ccc(C4=CCCCC4)cc3)[C@H](CO)N12 95797770 MYPHLQNYTHZFLP-LNLFQRSKSA-N 312.413 1.903 0 1 DDAF COCCCNc1nc(CNC(C)=O)cc(-c2ccco2)n1 299849388 CMRGXDNJSNKHDW-UHFFFAOYSA-N 304.350 1.821 0 1 DDAF O=C(Cc1ccc(F)cc1F)[C@@H]1Cc2cncn2C(=S)N1 299830323 WDWROZRCDCNBCY-LBPRGKRZSA-N 307.325 1.620 0 1 DDAF Nc1nc(O)c2nc([C@@H]3SCCc4sccc43)[nH]c2n1 587037801 YMFZSCDZMGCZHG-MRVPVSSYSA-N 305.388 2.081 0 1 DDAF CC(C)COc1ncnc2[nH]cc(/C=C/C(=O)NC[C@H](C)O)c12 1772612614 MWPHJYBAPLXHKA-ZWNMCFTASA-N 318.377 1.503 0 1 DDAF O=S1(=O)N=C(NCc2ccccc2)Nc2ncc(Cl)cc21 13558204 YJYZILBQHNTWCL-UHFFFAOYSA-N 322.777 1.995 0 1 DDAF COc1cccc2c3c(c(=O)n(C)c12)[C@H](O)[C@@H](O)C(C)(C)O3 15216880 GQGXEILPTLCMFO-GXTWGEPZSA-N 305.330 1.112 0 1 DDAF endogenous,in-man CO[C@@H]1c2cccc(OC[C@H](O)CNC(C)C)c2CC[C@H]1O 169319447 YTHPKKPFIHBMBD-SRCQZFHVSA-N 309.406 1.419 0 1 DDAF COCCNC(=O)[C@]1(C)OC(=O)[C@@H]([C@@H](C)c2ccccc2)C1=O 169718187 CHYSCUNCFAGVMX-PLQHRBFRSA-N 319.357 1.054 0 1 DDAF CN(C)CCNC(=O)c1cc(-c2nccn2C)nc2ccccc12 1857665 YJPSXTLNMJINCR-UHFFFAOYSA-N 323.400 1.927 0 1 DDAF CCCN(CCC)C(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 4120290 JIOVMSDOULQNDD-SDSIWUNFSA-N 318.417 1.832 0 1 DDAF CCOC(=O)c1c(S(=O)(=O)N[C@@H](C)CC)c(C)n(C)c1C 7002624 DAWWGGZVESXSQV-VIFPVBQESA-N 316.423 1.895 0 1 DDAF O=C(NCc1cn(Cc2ccccc2F)nn1)c1cccnc1 1911583192 GMVBETAXYNCPBH-UHFFFAOYSA-N 311.320 1.791 0 1 DDAF Cc1ccc(C[n+]2c([C@@H](C)O)sc(CCO)c2C)c(N)n1 29125922 DWRRTEDXTSWPON-LLVKDONJSA-N 308.427 1.266 0 1 DDAF CN1[C@H]2CC[C@H]1CC(NC(=O)NC(=O)c1ccccc1O)C2 101759938 BVUQSBJETDJMRU-RYUDHWBXSA-N 303.362 1.457 0 1 DDAF Cc1ccccc1NC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F 29399418 PNSMPJGPMQSCKV-VIFPVBQESA-N 318.251 1.455 0 1 DDAF Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NC[C@H](C)O)c1 61921625 JCXPSPOPBHHPGA-JTQLQIEISA-N 302.334 1.081 0 3 DDAF CC=C(C)C(=O)OC[C@](O)(CO)c1cc(O)c(C)cc1OC 2356471923 FLMHGHYACMKSET-MRXNPFEDSA-N 310.346 1.399 0 1 DDAF O=C(NCCc1c[nH]cn1)[C@@H]1CCCN(Cc2ccco2)C1 63869911 ZCDSJRFNOCYOMZ-CYBMUJFWSA-N 302.378 1.574 0 1 DDAF CC(C)CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C 72176284 SZLOOMJZVZHPSC-UHFFFAOYSA-N 308.382 1.176 0 1 DDAF CCN1C=CN(CO[C@H](C)[C@@H](C)S(C)(=O)=O)/C1=C\N=O 137899727 FCOVSLSJUDMUAD-HPPFBBELSA-N 303.384 1.456 0 1 DDAF COc1cc(/C=C/C(=O)OC/C=C/CO[N+](=O)[O-])ccc1O 84687670 LBTGXZRSGACPMF-QGZVWANCSA-N 309.274 1.722 0 1 DDAF CCc1nc(C(=O)N[C@@H](C)C(=O)NCc2ccco2)cs1 82070529 OILRXLOVXPHOGO-VIFPVBQESA-N 307.375 1.733 0 1 DDAF COc1cccc(Oc2ccc3c(c2)C[C@@H](N)c2n[nH]c(=O)n2-3)c1 147991228 VCBLZTXGJOQIDA-CQSZACIVSA-N 324.340 1.917 0 1 DDAF COCCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12 95578507 TVZYBCDIIKGBLI-UHFFFAOYSA-N 313.321 1.329 0 1 DDAF O=C1Nc2ccccc2CNC12CCN(C[C@H]1CCNC1)CC2 299850262 VOPYPORPDQMFCT-AWEZNQCLSA-N 314.433 1.172 0 1 DDAF CC(=O)N1CCN(c2cc(NCCN)c3ccccc3n2)CC1 653819870 VRRYEHRLKHOEMW-UHFFFAOYSA-N 313.405 1.274 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@@H](C(=O)O)NC[C@H]31)O2 587399906 KUYYDMQDKPLLAX-JSNFAXMOSA-N 316.357 1.364 0 1 DDAF COC(=O)c1ccnc2[nH]c(CS(=O)(=O)C3CCCC3)nc12 586924106 HLAXBNGYNXSSJK-UHFFFAOYSA-N 323.374 1.602 0 1 DDAF Oc1nc(O)c2ccc(-c3cccc(N4CCOCC4)c3)nc2n1 587558354 RBSVPXKRHAJHST-UHFFFAOYSA-N 324.340 1.940 0 1 DDAF NC(=O)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962894021 GVNHENSSKOYIGB-GJZGRUSLSA-N 314.316 1.613 0 1 DDAF COc1ccc(Nc2ccc3nc(N)nc(N)c3n2)cc1OC 5854337 SNFMILKBOCJOJV-UHFFFAOYSA-N 312.333 1.950 0 1 DDAF COCCC(=O)Nc1ccc2c(c1)CN(C(=O)CSC)CC2 13594741 OHZNPIJVJUIXEI-UHFFFAOYSA-N 322.430 1.909 0 3 DDAF N=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cc(O)no1 13728908 WRDHNUVAWMYMJK-UHFFFAOYSA-N 312.285 1.500 0 1 DDAF Cc1nonc1C(=O)N[C@H]1CC(=O)N(Cc2cccc(F)c2)C1 14979889 ZOEANTYCWXWNBY-LBPRGKRZSA-N 318.308 1.048 0 1 DDAF NC(=O)C1=N[C@H]2C=CC=CN2[C@@H]1c1cccc(CCC(=O)O)c1 1857758654 BIWNPKVGUHOHQH-CZUORRHYSA-N 311.341 1.396 0 1 DDAF COC(=O)c1ccc(CN2CC(=O)N3CCCC[C@@H]3C2=O)cc1 6751339 NQCBKFNGODXCDA-CQSZACIVSA-N 316.357 1.197 0 1 DDAF CC(=O)c1nc(NC(=O)[C@@H](C)N)sc1-c1cncc(N)c1 1911577771 DVUMUHRRODTQIU-ZCFIWIBFSA-N 305.363 1.276 0 1 DDAF CC(=O)O[C@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12 100780125 ACKIMLHJQRKFGM-VQOJOYJTSA-N 308.374 1.833 0 1 DDAF endogenous,in-man Nc1cc(C(=O)N2CCCC2)cn2nc(-c3ccccn3)nc12 26986643 FJTXPRDDULEHMN-UHFFFAOYSA-N 308.345 1.610 0 1 DDAF CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@@H]1c3cc4c(cc3CN[C@@H]21)OCO4 40951006 PIJKUEFYJIDKJJ-MOEWQIFZSA-N 319.357 1.255 0 1 DDAF CN1CCN(c2cc(Sc3ccccc3)nc(N)n2)CC1 40949455 YVNKBLKIGVQRLB-UHFFFAOYSA-N 301.419 1.962 0 1 DDAF CCS(=O)(=O)NCCCCCOc1ccc2c(c1)OCO2 473248545 ONRJYWWXMOJKDY-UHFFFAOYSA-N 315.391 1.904 0 1 DDAF N=c1[nH]cc2nc(/C=C\S(=O)(=O)c3ccccc3)nc-2[nH]1 586924156 JKQPVNGUQLZDKW-SREVYHEPSA-N 301.331 1.162 0 1 DDAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2ccnc(N)c2[nH]1 587042092 IIWRHSKOUQZWEL-VIFPVBQESA-N 305.407 2.160 0 1 DDAF COc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(O)c1OC 587559950 QNZQXMXCCSLZKX-UHFFFAOYSA-N 315.285 1.826 0 1 DDAF COc1c(F)ccc(-c2nc3c(O)nc(S)nc3[nH]2)c1N 587132936 LFCRQAFSAPBEQN-UHFFFAOYSA-N 307.310 1.744 0 1 DDAF CCCCC[C@@]1(c2ccccc2)NC(=O)N(S(C)(=O)=O)C1=O 13586413 FUJPSZOKUJZTDH-HNNXBMFYSA-N 324.402 1.974 0 1 DDAF CN1C(=O)c2cc(-c3ccccc3)ccc2[C@@]12CC(=O)NC2=O 13651407 RZYRKPQIVWACHL-GOSISDBHSA-N 306.321 1.681 0 1 DDAF CN1CC[C@@]23c4cc5c(cc4[C@H]4O[C@@H](CC[C@H]12)[C@@H]3O4)OCO5 14858119 CBTLTHNUFAXDBE-VHNVRGPLSA-N 301.342 1.947 0 1 DDAF CCN(C[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)C1CC1 169327351 SHWZEULXMOPRCA-AWEZNQCLSA-N 314.407 1.281 0 1 DDAF CC[C@H](O)[C@H]1C[C@H]2OC(=O)c3c(cc(OC)c(OC)c3O)[C@H]2O1 1857641788 IELGRTIPFVIRGM-AUDJIGTPSA-N 324.329 1.549 0 1 DDAF O=C(NC[C@@H]1OC[C@H](NC2CCCC2)[C@H]1O)c1ccccc1 2356302405 URYDPJQNQWRJML-HRCADAONSA-N 304.390 1.077 0 1 DDAF CN(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 28121992 FODMPFHKDYGDII-UHFFFAOYSA-N 309.753 1.002 0 1 DDAF OC[C@@H]1C[C@@H](F)[C@H](n2cnc3c(Br)ncnc32)O1 102098765 MHMLXMMURQWKKT-BAJZRUMYSA-N 317.118 1.207 0 1 DDAF CNC(=O)C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]1CSC 61923632 WAWNOYDHTSXMOO-ZIAGYGMSSA-N 306.431 1.760 0 3 DDAF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)C[C@H](OC(C)=O)[C@H]3O)C[C@H]12 15055953 AJKMNMVLUJMHML-IYXSBWJKSA-N 306.358 1.897 0 1 DDAF biogenic Cc1ccccc1-c1nc(C(=O)N[C@@H](C(N)=O)C(C)C)co1 82070145 VWFRMLGTYJLXRF-CYBMUJFWSA-N 301.346 1.890 0 1 DDAF COc1cc(O)c2c(=O)cc([C@]3(O)CC[C@@H](O)CC3)oc2c1 238758727 IBXBPULMGGORCL-IKCYDLRASA-N 306.314 1.630 0 1 DDAF O=C(CC1CC1)N[C@H]1CN(c2ncccn2)C[C@H]2CCCO[C@@H]12 299842412 PSSKRRVKXYCQTG-IJEWVQPXSA-N 316.405 1.377 0 1 DDAF Cc1nc(C(C)(C)NC(=O)[C@@H]2[C@H]3CNC[C@H]32)c2ccccc2n1 299861593 LQCKJXUIGFQXBA-NHAGDIPZSA-N 310.401 1.755 0 1 DDAF CCS(=O)(=O)NCCCc1nc2c(Cl)ccnc2[nH]1 586942526 NPTHIQSPZMVJMT-UHFFFAOYSA-N 302.787 1.483 0 1 DDAF CNS(=O)(=O)NCc1nc2cc(Cl)c(F)c(F)c2[nH]1 586942198 ILRFYGXOURHEHF-UHFFFAOYSA-N 310.713 1.048 0 1 DDAF N=c1[nH]cc2nc(C(F)(Br)Br)nc-2[nH]1 587087669 SNTZBWXKQPUGLL-UHFFFAOYSA-N 324.939 1.587 0 1 DDAF Nc1cc(F)c(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1N 587137199 SQKODSILJJFHSA-UHFFFAOYSA-N 313.292 1.864 0 1 DDAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1nonc1N 963630049 BHTFEAIHYBLPIM-ANRSDYALSA-N 304.350 1.467 0 1 DDAF O=C1c2cccc3[nH]nc(c23)CCN1C[C@H]1CN2CCC1CC2 166668161 TVQVUCVKRZJIOB-CYBMUJFWSA-N 310.401 1.903 0 1 DDAF COc1ncc(-c2ccn3nccc3c2)cc1NS(C)(=O)=O 1857561410 PXMKQKINODOZAW-UHFFFAOYSA-N 318.358 1.776 0 1 DDAF COc1cccc([C@H]2c3c(n[nH]c3C)N=C3COC(=O)[C@H]32)c1O 1857593466 WMWZBUAXLKVXCY-QWHCGFSZSA-N 313.313 1.823 0 1 DDAF O=C(O)CNC(=O)c1ncc(Oc2cccc(F)c2F)cc1O 1857744882 CTRIOCMSHSAPNW-UHFFFAOYSA-N 324.239 1.672 0 1 DDAF O=C(NCc1ccc2c(c1)CCO2)c1ccc(-c2nc[nH]n2)nc1 1857746234 ZNKPFJPDUSCIBK-UHFFFAOYSA-N 321.340 1.732 0 1 DDAF CC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)O 3589524 SNNLQIMJKSMXPD-CYBMUJFWSA-N 308.334 1.282 0 1 DDAF CC(C)NC(=O)N1CC2(CCN(C(=O)c3cccn3C)CC2)C1 3955692 UAOZOLHKRTUIEQ-UHFFFAOYSA-N 318.421 1.681 0 1 DDAF CN(C)C(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 100728778 KCJKRDUKFUVPDP-FPCVCCKLSA-N 316.401 1.783 0 1 DDAF Fc1ccc2c(c1)=C(c1ccncc1)NN=C(c1cccnc1)N=2 100526904 VDMOBYZRDDJPAC-UHFFFAOYSA-N 317.327 1.357 0 3 DDAF CO[C@@H]1CC[C@H]2[C@H](OC[C@H]3c4cc5c(cc4O[C@H]32)OCO5)[C@H]1O 2356404945 BLGGVOZTXXPISR-YDMZHYBISA-N 320.341 1.445 0 1 DDAF O=C1N[C@H](O)c2nc3ccccc3c(=O)n2[C@@H]1Cc1ccccc1 2356706718 QUNZIYMNPBSOEB-RHSMWYFYSA-N 321.336 1.301 0 1 DDAF CC(C)C[C@@H](NC(=O)CCO)[C@H]1Cc2cccc(O)c2C(=O)O1 2356794358 LCUCNBKWTHTZPP-TZMCWYRMSA-N 321.373 1.387 0 1 DDAF CCNC(=O)[C@@]1(C)CCCN1C(=O)c1ccc2c(c1)OCO2 61902610 JKEVZQVJRKTZTD-MRXNPFEDSA-N 304.346 1.546 0 3 DDAF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)COC(C)=O)[C@@H]2[C@@H](C)C(=O)C[C@@H]12 13338700 IRSYULSNVRLREI-PLMLTOLLSA-N 322.357 1.014 0 1 DDAF biogenic COc1cc2c(cc1OC[C@@H](O)CNC(C)C)C(=O)[C@@H](C)OC2 96908369 AUFJSFDAJXGADA-YPMHNXCESA-N 323.389 1.534 0 1 DDAF Cn1ncc(NC(=O)c2ccccc2)c1N1CCC[C@H](N)CC1 473136175 NOZOUBDDCSJHKV-AWEZNQCLSA-N 313.405 1.990 0 1 DDAF N[C@@H](CP(=O)(O)O)c1nc2ccc(C(F)(F)F)cc2[nH]1 586923332 RMQCFGAUFOIBIZ-LURJTMIESA-N 309.184 1.759 0 1 DDAF COc1ccc([C@H](O)[C@@H](C)c2nc3c(O)nc(O)nc3[nH]2)cc1 587938734 ZJFMHUBNEBXYNC-RDDDGLTNSA-N 316.317 1.610 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(CO)c2ccccc21 587400434 PIBZARIDHNORSH-GOSISDBHSA-N 324.336 1.734 0 1 DDAF CC(C)OC(=O)C1(c2nc3cc(N)ncc3[nH]2)CC(F)(F)C1 587131284 BZFPGVNDPRBBCJ-UHFFFAOYSA-N 310.304 2.159 0 1 DDAF C[C@H]1C(=O)CC[C@H]1Cc1nc2cccc(S(N)(=O)=O)c2[nH]1 587963289 MOIADAPXVKLLQF-BDAKNGLRSA-N 307.375 1.368 0 1 DDAF COc1cc2c3c(c1)O[C@](C)(CCN1CCOCC1)[C@@H](C2)C3=O 587440590 BMJUKHCMTUZEAB-KBXCAEBGSA-N 317.385 1.924 0 1 DDAF COc1cc2c(cc1OC)CC(=O)N(CCCC(=O)O)C=C2 957691079 HSSQRFCJPYJKSZ-UHFFFAOYSA-N 305.330 1.924 0 1 DDAF CCOC(=O)[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)CC 1772644307 JAYIBXGHDVEDBO-CQSZACIVSA-N 318.373 1.313 0 1 DDAF COC(=O)Cc1ccc(Cn2cnc3c2NC=NC[C@H]3O)cc1 13807647 PJEWSHWXAOEEQR-CYBMUJFWSA-N 314.345 1.134 0 1 DDAF COc1cc([C@@H]2Oc3cc(O)ccc3C(=O)[C@@H]2O)ccc1O 14728150 OILXOIAGIWQYOO-HOTGVXAUSA-N 302.282 1.784 0 1 DDAF biogenic CC(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@@H]12 15053943 NYFWOFCJTJKPJY-ZOMKSWQUSA-N 308.374 1.979 0 1 DDAF CS(=O)(=O)NC(=O)c1cc(F)c(OCCC2CC2)cc1F 206968545 QBMYKCYPDIMDIQ-UHFFFAOYSA-N 319.329 1.833 0 1 DDAF N#CN1CCO[C@@H](C(=O)Nc2ccc(-c3ccccc3)cn2)C1 1857617073 UYOMRDDVMMLAIJ-OAHLLOKOSA-N 308.341 1.869 0 1 DDAF Cc1ccccc1N1CCN=C1c1ccc(S(N)(=O)=O)cc1 1857745711 TYDGOTHRQPCXRT-UHFFFAOYSA-N 315.398 1.909 0 1 DDAF O=c1c2cc(F)ccc2[nH]c(=S)n1CCCN1CCOCC1 425297 DKYPMUVYJDVIAD-UHFFFAOYSA-N 323.393 1.920 0 1 DDAF CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(COCC)c1=O 27637934 CKVKIGDVMJKZCT-UHFFFAOYSA-N 320.393 1.948 0 1 DDAF O=C1COC2(CCN(CCc3ccc(Cl)cc3)CC2)CN1 27980625 KQBGWZAITOOOLG-UHFFFAOYSA-N 308.809 1.864 0 1 DDAF COC(=O)[C@@]1(C)CCC[C@]2(C)C3=CC(=O)OC[C@]34O[C@@H]4C[C@@H]12 103293716 RNGNTLDUTPZCSN-QNDGTLDXSA-N 306.358 1.997 0 1 DDAF CNC(=O)C=CC(C)=C[C@@](C)(O)C(=O)c1ccc(NC)cc1 2356627415 HVVQGDFUBWFATB-QGZVFWFLSA-N 302.374 1.911 0 1 DDAF Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N(C)CCO)cc1 61921620 IVLPDHPMVZLNOF-UHFFFAOYSA-N 302.334 1.035 0 3 DDAF CCC(=O)CC[C@H]1N(C=O)CC[C@]12C(=O)Nc1ccccc12 14689440 YTWQDQXQXNAHQJ-NVXWUHKLSA-N 300.358 1.867 0 1 DDAF biogenic CCOC(=O)C1=NO[C@H](c2ccc(N3CCOCC3)cc2)C1 40916983 SBXYOBOXTMORJY-HNNXBMFYSA-N 304.346 1.904 0 1 DDAF C/C(=C/C=C\C=C/[C@H](O)c1cnco1)[C@H](O)C(C)(C)C(N)=O 83924546 OBCMTGWLFRNQNW-OLISZZRNSA-N 306.362 1.639 0 1 DDAF in-vitro Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1 96913508 SEKFZZJSHYKIBE-UHFFFAOYSA-N 320.399 1.952 0 1 DDAF in-vitro O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccncc1 95580326 JKXKWTHSBZEWKL-ZWKOTPCHSA-N 322.412 1.912 0 1 DDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)CO)N1 587830151 BKIRSHJADAPKHY-RMUHFYJVSA-N 304.159 1.517 0 1 DDAF CN1CCCC[C@H]1COC[C@@H](O)CN1CCc2ccccc2C1 1772589225 ZAGNHSUWFWPRND-OALUTQOASA-N 318.461 1.907 0 1 DDAF CC[C@H](C)NC(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O 3894644 MUZDMIWGSZQLNO-SMDDNHRTSA-N 310.419 1.288 0 1 DDAF N[C@H](CCc1ccccc1)[C@H](O)C(=O)NOc1ccccc1 27996136 COFUJFSEWCLWDU-CVEARBPZSA-N 300.358 1.418 0 1 DDAF C[C@H](O)[C@@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1 2356618940 PDFTZITXJDVBHO-QZOJXLDYSA-N 316.309 1.855 0 1 DDAF OC[C@@H]1CC[C@H](n2cnc3c(OCC(F)(F)F)ncnc32)O1 27302460 ACDJWXCXVVJKHV-JGVFFNPUSA-N 318.255 1.437 0 1 DDAF Cc1ccc2[nH]cc3c2c1N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3 27521782 HJKLPPNRFXMCTL-BBRMVZONSA-N 315.417 1.970 0 1 DDAF C[C@@H]1O[C@@H](O[C@H](C)CCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O 219949586 MZJGOAYSXTVLMG-NSKGPKHTSA-N 316.394 1.840 0 1 DDAF in-vitro CCOC(=O)C[C@@H]1C(C(=O)OCC)=C(N)Oc2ccccc21 43065998 IARHKBCXBZVRFV-NSHDSACASA-N 305.330 1.849 0 1 DDAF O=CN1C2=c3[nH]c4ccccc4c3=CCN2C(=O)c2ccccc21 238775020 JCVNMLBSENPIIK-UHFFFAOYSA-N 315.332 1.147 0 1 DDAF CCNC[C@@H]1C[C@@H]1CNCCCCNC[C@@H]1C[C@H]1CNCC 299810807 KHXVWBSQJUHBHS-XLAORIBOSA-N 310.530 1.437 0 1 DDAF COC(=O)c1cc2[nH]c(/C=C\S(C)(=O)=O)nc2cc1OC 586926396 OWYGLAWMMUCOEK-PLNGDYQASA-N 310.331 1.373 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586891453 QNHQBHUAWRNFDQ-VKHMYHEASA-N 324.646 1.355 0 1 DDAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc(O)cc2[nH]1 586923552 PSBZBLSWWQYLOI-UHFFFAOYSA-N 306.347 1.117 0 1 DDAF O=C(c1ccc(C(F)(F)F)cc1)c1cc(=O)n(O)c(O)n1 1857533870 ZTZUXMWIAWAVKJ-UHFFFAOYSA-N 300.192 1.436 0 1 DDAF CC1(C)O[C@@H]2[C@@H](CN(C(=O)OCc3ccccc3)[C@@H]2CO)O1 5844936 BAKQOXPWCAOVAA-MCIONIFRSA-N 307.346 1.520 0 1 DDAF Cn1c(=O)c2[nH]c(/C=C/c3cccc(F)c3)nc2n(C)c1=O 13478023 ZXCUPOSLXDZUNY-VOTSOKGWSA-N 300.293 1.270 0 1 DDAF Cc1nc(=O)[nH]c([C@H](O)c2ccco2)c1C(=O)OC1CCCC1 169719588 LYDJNNWNCFFOJV-CQSZACIVSA-N 318.329 1.852 0 1 DDAF C[C@@H](CN1C=CN(C)/C1=C\N=O)NS(=O)(=O)C(F)(F)F 209135857 BGCPTWHZKKQRKD-QAZRXNLGSA-N 314.289 1.098 0 1 DDAF CS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)c[n+]1[O-] 29571285 OKQZOGAYHQQAJX-UHFFFAOYSA-N 310.306 1.115 0 1 DDAF CO[C@H](C=C[C@@](C)(O)C1CCC(C)(NC=O)CC1)C(C)(C)O 2356799512 UNNWMVDYODXWJK-VVBDHPJYSA-N 313.438 1.774 0 1 DDAF CN1CCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)CC1 73170212 MSXNCQMLEXYPPD-UHFFFAOYSA-N 318.768 1.758 0 1 DDAF O=C1c2c(O)cc(O)cc2OC[C@@]1(O)Cc1ccc(O)cc1 14758412 CKOAWBPJSODKQL-INIZCTEOSA-N 302.282 1.352 0 1 DDAF biogenic COCCOc1ccc(Cc2c(O)[nH]c(=S)[nH]c2=O)cc1 45286769 XBHVKCKVWXAQMW-UHFFFAOYSA-N 308.359 1.754 0 1 DDAF CC[C@](C)(CC(=O)OC)C(=O)C[C@H]1C(=O)O[C@](C)(O)[C@@H]1C 238731186 CMLDJRGEIMISGK-IDMWTJEOSA-N 300.351 1.443 0 1 DDAF CS(=O)(=O)Nc1ccccc1Cc1nc2c(O)ncnc2[nH]1 586949752 ZHUKJMSHKAHHQN-UHFFFAOYSA-N 319.346 1.021 0 1 DDAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2c(O)nc(N)nc2[nH]1 587151016 OJBRIIOPRSFASA-RXMQYKEDSA-N 307.260 2.059 0 1 DDAF NS(=O)(=O)c1cccc2nc(COc3ccc(F)cc3)[nH]c12 587169336 BPOFUNKCCOXSSU-UHFFFAOYSA-N 321.333 1.928 0 1 DDAF COC(=O)CC[C@H](N)c1nc2c(Br)ccnc2[nH]1 587258379 JIFGXRKDCMVZBA-ZETCQYMHSA-N 313.155 1.673 0 1 DDAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3nc(N)ncc3[nH]2)cc1 587786996 UBIPYGZEBSFEDF-GHMZBOCLSA-N 309.329 1.879 0 1 DDAF COc1cc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2cn1 587257055 YEGMDWUSAVKKIT-SECBINFHSA-N 306.366 1.568 0 1 DDAF O=C(N[C@@H]1CCCc2ccccc21)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 13147244 RHWMYSAVEUCXPV-LEOABGAYSA-N 313.353 1.834 0 1 DDAF COc1cc2c(cc1Cl)NC(NC1CCC1)=NS2(=O)=O 13648682 BHQCLPRYDKSKAU-UHFFFAOYSA-N 315.782 1.961 0 1 DDAF COc1ccccc1NC(=O)NC1C[C@H]2COC[C@@H](C1)N2C 13889227 ZGYZHDNVYAKHOD-YHWZYXNKSA-N 305.378 1.678 0 1 DDAF O[C@H](CNCCNC[C@@H](O)c1ccccc1)c1ccccc1 19366318 RPXUDHUFCSEXMO-QZTJIDSGSA-N 300.402 1.633 0 1 DDAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc2c[nH]nc2c1 1857608731 YPGXKASHRPRRKF-ZDUSSCGKSA-N 316.386 1.919 0 1 DDAF CCCCOC(=O)[C@@H]1[C@@H]2C(=O)N(CCCC)C[C@]23C=C[C@H]1O3 3905467 PVOCUWNFIPNMEB-UMPJEAMMSA-N 307.390 1.912 0 1 DDAF C=C(O)C(=O)OC[C@@H]1CCN2CC[C@@H](OC(=O)C(C)=CC)[C@H]12 2356389928 LFJWMCVWUAPRBO-MJBXVCDLSA-N 309.362 1.574 0 1 DDAF NC[C@]1(N2CCOCC2)[C@H]2CCC[C@@]21CNc1ccccc1 105489087 BXXYPDNFTDDLKA-KSZLIROESA-N 301.434 1.928 0 1 DDAF COc1ccn2nc(S(=O)(=O)Nc3ccccc3F)nc2n1 103211309 AWLHBCJOZZFZQT-UHFFFAOYSA-N 323.309 1.073 0 1 DDAF Cc1cc(=O)cc2c3c1C[C@H]1[C@@H]3[C@@]3(CC2)C(=O)O[C@H]1[C@@H](O)[C@@H]3C 103581486 XGXBIRLBBHSIBS-OWXQTVEISA-N 312.365 1.480 0 1 DDAF biogenic,in-vitro Cc1nccc(C[C@@H]2[C@H](NC3CCCC3)C[C@H](O)[C@H]2CO)n1 2356288701 JJMOEEKESCYYAR-NXOAAHMSSA-N 305.422 1.218 0 1 DDAF C[C@](O)(CC(=O)O)CC(=O)O[C@@H]1C(=O)CC[C@@H]1c1ccccc1 2356790616 FUCOOJWXCMDPMC-DQYPLSBCSA-N 320.341 1.661 0 1 DDAF CCCCCOCNc1n[n+](=O)c2cc(OC)ccc2n1O 66122756 KDSCOUVXODASBL-UHFFFAOYSA-N 309.346 1.773 0 1 DDAF CC(C)COc1ccccc1-c1ncc(-c2nnn[nH]2)c(=O)[nH]1 39291390 RDNGZKZKIDVHHL-UHFFFAOYSA-N 312.333 1.652 0 1 DDAF COc1cc2ccc(=O)oc2c(OC)c1OC[C@@H](O)C(C)(C)O 14776326 UZRFRVJHGXPUNK-LLVKDONJSA-N 324.329 1.321 0 1 DDAF biogenic Cc1cccnc1CNC(=O)c1cc(-c2ccco2)nc(N)n1 45349497 ALJHDNNRZIJMJX-UHFFFAOYSA-N 309.329 1.952 0 1 DDAF CCc1nc(C(=O)NCC(=O)NCCCN2CCCC2)cs1 82072149 MNGHAYWFZAWXIF-UHFFFAOYSA-N 324.450 1.037 0 1 DDAF O=C(O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCCc1cccc(Cl)c1 195311856 FMBYMQRKBYIBDA-XDQVBPFNSA-N 321.760 1.653 0 1 DDAF CN1CCN(c2nc(NCCO)c3cc(Cl)ccc3n2)CC1 40950286 BQFFJFYYLYTLCC-UHFFFAOYSA-N 321.812 1.439 0 1 DDAF COc1cc2nc(C3CC3)nc(N3CCNCC3)c2cc1OC 96284477 DNVUUDPAIIWHMU-UHFFFAOYSA-N 314.389 1.934 0 1 DDAF Fc1ccc(CN2C[C@H]3OCCN(C[C@H]4CCCO4)[C@@H]3C2)cc1 299843250 PALNWLICXHTRDF-KZNAEPCWSA-N 320.408 1.890 0 1 DDAF C[C@H](CCc1nc2cccc(S(N)(=O)=O)c2[nH]1)CC(=O)O 587963481 XUHKOEBLKWOUQO-MRVPVSSYSA-N 311.363 1.254 0 1 DDAF Oc1nc(O)c2nc(-c3ncoc3CCC(F)(F)F)[nH]c2n1 587091510 FVYSBXRXKAXMBR-UHFFFAOYSA-N 315.211 1.914 0 1 DDAF CN1CCN(c2ccc3nc([C@H](O)C(C)(C)CO)[nH]c3c2)CC1 586900595 HGXGYRBSYGLBES-HNNXBMFYSA-N 318.421 1.367 0 1 DDAF CC(=O)CN1C(=O)c2ccccc2N/C1=C\N1CCOCC1 957747925 BPZJMSKSUSTDEH-RVDMUPIBSA-N 301.346 1.274 0 1 DDAF Cc1c(O)ccc2c1[C@](C)(c1cnc(N)o1)N[C@H](C(=O)O)C2 963490575 KUUMUJCAYLQYAE-VFZGTOFNSA-N 303.318 1.133 0 1 DDAF O=C(O)C1=C2CCCN2C(=O)C[C@@]12NCCc1ccc(O)cc12 963344086 YHTJXNRVXYHVAN-KRWDZBQOSA-N 314.341 1.098 0 1 DDAF CCOC(=O)c1cccc(NC(=O)C[C@@H]2SC(=N)NC2=O)c1 5710578 VQWNCUNYCRQKRQ-JTQLQIEISA-N 321.358 1.358 0 1 DDAF COC(=O)Cc1c(C(=O)OC)c(=O)[nH]c2cc(Cl)ccc12 13833653 ZFTQEXZLGBJFFC-UHFFFAOYSA-N 309.705 1.684 0 1 DDAF Cc1cc(S(=O)(=O)NC2=NCCCN2)c(S)cc1Cl 6484377 GRGAGWYKXFSYLN-UHFFFAOYSA-N 319.839 1.565 0 1 DDAF CC1=NNC(=O)[C@H]1[C@@H]1CC(c2c[nH]c3ccccc23)=NNC1=O 102978672 QVTRXVLXIVDHML-IINYFYTJSA-N 309.329 1.130 0 1 DDAF CC(C)n1nc(C(=O)NCCN2CCOCC2)c2ccccc21 26146303 PFPFGQUBDPUEGZ-UHFFFAOYSA-N 316.405 1.679 0 1 DDAF CN1c2ccccc2CC[C@@H]1CNCCCNC1=NCCCN1 26638956 HSSNXAWJZYJRIN-MRXNPFEDSA-N 315.465 1.356 0 1 DDAF CC(C)C(=O)N[C@@H]1CCC(=O)N(CCc2ccccc2)C1=O 2356530788 KTQKPPYVYYYODT-CQSZACIVSA-N 302.374 1.519 0 1 DDAF CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)Cc3ccccc3)[C@@H](C1)N2C 2356626974 RDLWTVBVTQMPHR-MWDXBVQZSA-N 317.385 1.939 0 1 DDAF CC(C)c1noc([C@@H]2C[C@@H](NC(=O)c3cnccn3)CN2C)n1 2356812662 BKXIIIMMKGKKBN-PWSUYJOCSA-N 316.365 1.158 0 1 DDAF CCCc1cc(N2CCNCC2)nc2sc(C(N)=O)c(N)c12 34645622 MNHPQFWACBMBQT-UHFFFAOYSA-N 319.434 1.340 0 1 DDAF O=C(CN1CCCC1)N/N=C1\C(=O)Nc2ccc3ccccc3c21 31847613 JWPYGCMOOQDMHH-UHFFFAOYSA-N 322.368 1.708 0 1 DDAF C=C(C)C(=O)[C@H](O)c1c(OC)c(OC)cc2ccc(=O)oc12 14589484 MVMZZMXIMHRETI-CQSZACIVSA-N 304.298 1.989 0 1 DDAF biogenic COC(=O)C1=C(N(C)C)[C@H]2c3ccccc3S[C@@]12C(=O)OC 40822465 OCBBTYWXJVSJMJ-BDJLRTHQSA-N 319.382 1.790 0 1 DDAF c1ccc(CN2CCc3ncnc(-c4cncnc4)c3CC2)nc1 96187666 CWAJTIZIMKLUCT-UHFFFAOYSA-N 318.384 1.929 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C)C[C@@H]1CCO)O2 587393364 HEEWGIQWAUIRFW-SJCJKPOMSA-N 304.390 1.615 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2cc(F)cc(Br)c2[nH]1 586893208 WSSVFJOLVMWPIW-LURJTMIESA-N 317.114 1.843 0 1 DDAF CCCc1c(O)ccc2c1O[C@@]1(C=C(CO)OCC1=O)CC2=O 587493233 UDPKFXPVEZGPEG-KRWDZBQOSA-N 318.325 1.524 0 1 DDAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2cnnc(O)c2[nH]1 587071086 VWKSRBLTYCMYBF-SECBINFHSA-N 303.753 1.997 0 1 DDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)Nc1cccc(F)c1 587367984 DZVNJUVWJIQTAB-UHFFFAOYSA-N 314.276 1.756 0 1 DDAF O=C(Nc1ccccc1)[C@H]1C(=O)c2ccccc2OS1(=O)=O 957936829 DHZHICRCBMBJQR-CQSZACIVSA-N 317.322 1.599 0 1 DDAF O=C(O)c1ccccc1[C@]1(C(=O)O)NCCc2ccc(O)cc21 963340172 FXEPDRXEOUCFAE-KRWDZBQOSA-N 313.309 1.564 0 1 DDAF COCCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O 5963342 CLXYCXDZTIFLHC-UHFFFAOYSA-N 302.374 1.897 0 1 DDAF CC1(C)[C@@H](Cn2cnc3c(=O)[nH]c(N)nc32)CC[C@@]1(C)CO 5963916 WMHBKNWGRBZDNK-PSLIRLAXSA-N 305.382 1.137 0 1 DDAF CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 13675936 LCASDNOITBVYIV-GJZGRUSLSA-N 303.406 1.277 0 1 DDAF in-vivo CN1CCN(c2nc(N)nc(-c3ccccc3Cl)n2)CC1 169349131 DTBTZCDWSWGAKY-UHFFFAOYSA-N 304.785 1.526 0 1 DDAF CCCCC[C@H](O)/C=C/[C@H]1O[C@@H](O)C[C@H](O)[C@@H]1CCC(=O)O 5550731 AXWSHCHWXXNNKN-UVNDZADVSA-N 316.394 1.433 0 1 DDAF in-vitro O[C@H]1CN(Cc2ccc(F)cc2)CC[C@@H]1NCc1ccccn1 208493138 HXQVXGNOTVWVHN-ROUUACIJSA-N 315.392 1.946 0 1 DDAF CN1[C@H]2C[C@H](CC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H](O)C2 2356355377 UBHZPBRIHCWTHU-XEQYVGRISA-N 303.402 1.565 0 1 DDAF CC(C)(C)CN[C@@H]1CO[C@@H](CNC(=O)c2ccccc2)[C@H]1O 2356301580 BVJSEOCMEKRDKK-ILXRZTDVSA-N 306.406 1.180 0 1 DDAF OC[C@@H]1[C@H](O)C[C@H](NCC2CC2)[C@@H]1Cc1ccnc(C2CC2)n1 2356309570 RUCVWTNOVDUQLR-LTIDMASMSA-N 317.433 1.254 0 1 DDAF CC(C)CN[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(C(C)C)n1 2356639685 ZVLJQDUVBIGMSK-HZMVEIRTSA-N 321.465 1.746 0 1 DDAF CC(=O)N[C@@H](C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1)C(C)C 319926672 QVMJIRIMURRRPQ-GFCCVEGCSA-N 322.317 1.182 0 1 DDAF C[C@H]1NC(=O)c2ccccc2-n2c1nc1c(O)cccc1c2=O 13397506 VNCYXASDDCJEJE-SECBINFHSA-N 307.309 1.896 0 1 DDAF biogenic C[C@]1(O)CCC([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 40915223 BQZFIGGVWFAVCS-AWEZNQCLSA-N 324.768 1.801 0 1 DDAF CC(=O)N[C@H](COc1ccccc1)C(=O)NCc1ccccc1 40405783 MAMVZKRNJFCKQM-QGZVFWFLSA-N 312.369 1.887 0 1 DDAF COc1ccc(NS(=O)(=O)c2ccc(C(=N)N)cc2)cc1 95565814 GGTHVYZBLAWVSA-UHFFFAOYSA-N 305.359 1.780 0 1 DDAF CC/C=C\C[C@@H](O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 96094865 YVCSXKPTXFIUHA-ZSBJFDRYSA-O 302.391 1.186 0 1 DDAF in-vitro c1cc(CN2C[C@H](OCC3CCOCC3)[C@@H]3COC[C@@H]32)co1 299842351 MWFYVBLDUZDJKJ-IKGGRYGDSA-N 307.390 1.922 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@H](C)[C@H]2CC3=C(C)C(=O)O[C@]3(O)C[C@]12C 473133080 WXEOHWKAFOVHML-BYTXZFODSA-N 324.373 1.297 0 1 DDAF O=C(CN[C@@H](Cc1ccccc1)C(=O)O)NC1CCCCC1 1772653991 NSGSKTVCDJEFRW-HNNXBMFYSA-N 304.390 1.721 0 1 DDAF CCS(=O)(=O)N(C)[C@H]1c2cc(F)ccc2OC(C)(C)[C@@H]1O 13864736 OHZDQMLJSUBQLE-QWHCGFSZSA-N 317.382 1.680 0 1 DDAF COCC(=O)N[C@@H](C)c1onc(-c2cccnc2)c1C(=O)O 2356301568 BLQFOFIPERVOIC-QMMMGPOBSA-N 305.290 1.258 0 1 DDAF O=C1C[C@H](n2nnn(C3CCCCC3)c2=S)[C@@H]2CO[C@@H]1O2 101625775 OSLIUMOXEHSZFA-ZMLRMANQSA-N 310.379 1.570 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)NC1C[C@H]2CC[C@H](C1)N2 101633410 OBRCTJIHUOXVQH-RKDXNWHRSA-N 309.797 1.944 0 1 DDAF COc1ccc2[nH]c3c(c2c1)C[C@@H](CN(C)C)N[C@@H]3C(=O)O 28948212 MESXODUBVZGQCV-VFZGTOFNSA-N 303.362 1.378 0 1 DDAF CC(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H]2OC(=O)[C@](O)(CO)[C@@H]21 2356636287 BORYDTIXUDWCMC-DLTWYDFYSA-N 324.373 1.260 0 1 DDAF COC(=O)[C@H]1c2c(oc3cc(C)cc(O)c3c2=O)OC=C[C@@H]1O 2356680756 SXJQWEKVIZXNTB-QPUJVOFHSA-N 318.281 1.331 0 1 DDAF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@@H]3O)[C@@H](OC(C)=O)[C@@H]12 15056224 NTNAJFSANOMNAS-IYSBERIVSA-N 306.358 1.897 0 1 DDAF biogenic CS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(F)cc2)cc1 73295800 IMMTZWSVDJMOQK-UHFFFAOYSA-N 318.333 1.872 0 1 DDAF COc1ccc2c(c1)OC[C@@H]1Oc3cc(O)ccc3C(=O)[C@@]21O 15258052 CLKLDTHVJNABQP-DOTOQJQBSA-N 314.293 1.625 0 1 DDAF biogenic CCCn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(CCC)c1=O 33980832 FJOWCRNUYDSBQY-UHFFFAOYSA-N 302.338 1.096 0 1 DDAF N[C@@H](CO)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 72136680 DBHFGYNWVFPZDD-JTQLQIEISA-N 307.737 1.157 0 1 DDAF CCNC(=O)Cc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O 220419826 LYHAJVJLJXODJF-UHFFFAOYSA-N 319.313 1.307 0 1 DDAF Cc1cnc(N2C[C@@H](C)O[C@H](C)C2)nc1N[C@@H]1CCSC1=O 82203430 QOXZUXWVLJBSKC-IJLUTSLNSA-N 322.434 1.843 0 1 DDAF CCOCCCNc1nc(N2CCC(C(N)=O)CC2)ncc1C 82203216 WHTKSOCHESSXQN-UHFFFAOYSA-N 321.425 1.325 0 1 DDAF O=C1[C@@H](O)[C@H](c2ccccc2)[C@H]([C@H](O)c2ccccc2)N1CO 95099406 IGKMPEWKMBHEPH-VQHPVUNQSA-N 313.353 1.025 0 1 DDAF biogenic,in-vitro Cc1ccc(CN2CC[C@H]3C[C@H](C(=O)N4CCCO4)O[C@@H]3C2)o1 96066168 RYYWDELIOTZYNJ-NUEKZKHPSA-N 320.389 1.731 0 1 DDAF C[C@@H](CCOC(=O)N(C)C)N(C)C[C@H](O)Cc1ccccc1 473088995 PXCIIAJSUSWLSD-GOEBONIOSA-N 308.422 1.999 0 1 DDAF O=C(OCc1ccccc1)[C@@H]1Cc2nc3nc(O)nc(O)c3cc21 587559937 QCNHVGCKRNGJMI-LLVKDONJSA-N 323.308 1.819 0 1 DDAF CCS(=O)(=O)NCCCc1nc2cc(F)c(F)c(F)c2[nH]1 586942126 HCVTYPHVRORXOI-UHFFFAOYSA-N 321.324 1.852 0 1 DDAF Nc1ccc(F)c(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)c1 587142148 LCKLHJYSUXIBFP-UHFFFAOYSA-N 320.349 1.522 0 1 DDAF CCNC(=O)CCc1nc2ccc(OCCN(C)C)cc2[nH]1 587231445 WYQXIXDGEWITQU-UHFFFAOYSA-N 304.394 1.572 0 1 DDAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3ncnc(N)c3[nH]2)cc1 587787782 WSHPVFVHJMODAR-QWRGUYRKSA-N 309.329 1.879 0 1 DDAF CSc1nnc(C)c(-c2cnnc(SCCN(C)C)n2)n1 1857616383 JRAAFJPDHJHRAK-UHFFFAOYSA-N 323.451 1.408 0 1 DDAF O=C1C[C@@]2(c3ccccc3-c3ccc(F)cc32)S(=O)(=O)N1 13446550 PHSPODFTWJRKAJ-HNNXBMFYSA-N 303.314 1.899 0 1 DDAF CN(C)CC[C@H]1CN(Cc2ccc3c(c2)OCCO3)CCO1 14971093 XZFKINVHHPGSSD-HNNXBMFYSA-N 306.406 1.610 0 1 DDAF O=C1CCCN1c1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cn1 167319393 VBKGTEHUCAIBNW-UHFFFAOYSA-N 324.384 1.761 0 1 DDAF CCN(C)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1 201579385 RQAMGQLQOBEXDB-HBNTYKKESA-N 312.395 1.160 0 1 DDAF CCC(=O)Nc1ccc(N)c(S(=O)(=O)N2CCCCC2)c1 1857606742 ABUIXHLPCSFFRC-UHFFFAOYSA-N 311.407 1.792 0 1 DDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2cccs2)[C@@H]1O 2356437127 HTRIDOAMTCLHMW-QTVXIADOSA-N 321.402 1.069 0 1 DDAF CC(C)=CCc1nc(C=C2NC(=O)[C@H](C(C)C)NC2=O)c[nH]1 2356441056 CQRQHABGNBHMFC-AWEZNQCLSA-N 302.378 1.530 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)[C@H](OC(C)=O)C=C1C=CC(C)(C)O 2356349304 BWCNZEJDTPEDRZ-FMKPAKJESA-N 312.362 1.258 0 1 DDAF N=C(N)c1cncc(-c2cc(-c3cccc(C(=N)N)c3)on2)c1 103227993 ABQCOPRRCMDMIE-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF C[C@H](NS(C)(=O)=O)[C@@H](c1cccs1)N1CCOCC1 23181789 CCERMTRUYGEXEB-JQWIXIFHSA-N 304.437 1.059 0 1 DDAF COCC(=O)N1C[C@H](F)[C@@H](OCc2nc3ccc(C)cc3[nH]2)C1 2356498371 UWXFDUGKNBLCBW-FZMZJTMJSA-N 321.352 1.583 0 1 DDAF N#Cc1c(-c2ccc(Cl)cc2)c2c(O)[nH]c(O)nc-2nc1=O 34397765 XNESWINHLONVQF-UHFFFAOYSA-N 314.688 1.873 0 1 DDAF CO[C@H]1CO[C@@H](Oc2cccc3ccc(C)nc23)[C@@H](O)[C@H]1O 212311012 OISPVPDLJDWTTA-TUUVXOQKSA-N 305.330 1.015 0 1 DDAF O=S(=O)(CC1=NCCS1)c1n[nH]cc1-c1ccccc1 72118698 HIXUQZDUBMSPIP-UHFFFAOYSA-N 307.400 1.996 0 1 DDAF NS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(F)cc2)cc1 73311326 KSWMDKLRILZQJQ-UHFFFAOYSA-N 319.321 1.116 0 1 DDAF O=C1CCC(c2ccc(OCC(=O)N3CCCCC3)cc2)=NN1 49034097 VVNCAPCTMHTINU-UHFFFAOYSA-N 315.373 1.692 0 1 DDAF COc1cccc(CNC(=O)c2nc3ncccc3c(=O)[nH]2)c1 149423304 RQGQQGMCHUKSDE-UHFFFAOYSA-N 310.313 1.257 0 1 DDAF COc1ccc(Nc2nccnc2-c2cc(N)nc(C)n2)cn1 95556010 IFEHHBCJSIHKDR-UHFFFAOYSA-N 309.333 1.971 0 1 DDAF CC(C)(SCC(=O)O)c1nc2ccc(-n3cnnn3)cc2[nH]1 586959516 PQRTXBCVBFHSIM-UHFFFAOYSA-N 318.362 1.592 0 1 DDAF C[C@H](O)c1ncc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)s1 587020685 ASUGJOTXPOOCMJ-LURJTMIESA-N 324.387 1.387 0 1 DDAF CN(C)S(=O)(=O)CCc1nc2c(Cl)c(Cl)cnc2[nH]1 586931154 WUVPPRBNIKWRBJ-UHFFFAOYSA-N 323.205 1.699 0 1 DDAF OC[C@H](O)[C@H](O)c1nc2cc(Br)cc(Cl)c2[nH]1 586887108 HEYGFNYRVVBYKE-CBAPKCEASA-N 321.558 1.365 0 1 DDAF COC(=O)c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2n1 586968430 DLBNGMNQHBPYGX-UHFFFAOYSA-N 316.342 1.670 0 1 DDAF COC(=O)C[C@H](C)Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3 587784269 GRCBAFLSNJUXEY-MRVPVSSYSA-N 303.318 1.636 0 1 DDAF CC1(C)OC(=O)C[C@@H]1c1nc2cc3c(cc2[nH]1)OCC(=O)N3 586905977 ASQJWLBLCVVLCY-SSDOTTSWSA-N 301.302 1.703 0 1 DDAF CC(Cn1cnc2ccccc21)(P(=O)(O)O)P(=O)(O)O 1857619482 MRVZYYYNUNGBNW-UHFFFAOYSA-N 320.178 1.108 0 1 DDAF C[C@H](C(=O)NC1CCCCC1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 13856215 DVTPMYCKKDOAJR-MUGBGTHKSA-N 316.401 1.631 0 1 DDAF Cc1cc(=NC(=O)Cn2cc(-c3cccc(Cl)c3)nn2)[nH]o1 1857571691 HGNVQODSXCFYQE-UHFFFAOYSA-N 317.736 1.956 0 1 DDAF COc1cccc(NC(=O)c2cncc(N3C[C@@H]4C[C@H](C3)N4)c2)c1 1857587854 ZLVRFKCBPDMHFZ-GASCZTMLSA-N 324.384 1.893 0 1 DDAF COc1cccc([C@@H]2c3c(n[nH]c3C)N=C3COC(=O)[C@@H]32)c1O 1857593465 WMWZBUAXLKVXCY-OLZOCXBDSA-N 313.313 1.823 0 1 DDAF CO[C@H]1C(=O)N2c3c(csc3C(C)(C)C)CS(=O)(=O)[C@H]12 3809780 ZKISBSZDMUDUJI-JOYOIKCWSA-N 315.416 1.662 0 1 DDAF CC[C@H](C)O/C(O)=C1\C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@]12O 104075845 USIPOTUOUREELX-BYPZLUSASA-N 317.341 1.818 0 1 DDAF C[C@@H]1C(=O)N(C=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]12 29480762 NYWJBOXEXMXJTQ-UBHSHLNASA-N 302.330 1.401 0 1 DDAF O=c1cc([C@H]2CCCNC2)nc(Cc2ccc3c(c2)OCO3)[nH]1 23580999 YKPXTQKQFBJYCG-LBPRGKRZSA-N 313.357 1.556 0 1 DDAF COc1ccc(CN[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@@H]2O)cc1 2356629988 XMUMESHHQBKYJA-FJIDUMEYSA-N 314.385 1.458 0 1 DDAF CO[C@@H]1O[C@]2(OC)C[C@@H]3C=C(C)CC[C@@H]3C(C)(C)[C@@]2(O)[C@H]1O 2356805040 VDKKKLPUQZAUNP-FBZYFPJBSA-N 312.406 1.826 0 1 DDAF CCCCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 38604602 VMOXVOYAWMHYEL-UHFFFAOYSA-N 311.345 1.304 0 1 DDAF O=C1OCC(OCCN2CCOCC2)=C1c1cccc(O)c1 72173472 CGKLZZXLWAFEHX-UHFFFAOYSA-N 305.330 1.009 0 1 DDAF CCOC(=O)Cn1ccc(=O)c2c1ncn2Cc1ccccc1 49807414 AUNGMTZZBPMKPG-UHFFFAOYSA-N 311.341 1.809 0 1 DDAF O=C1NC(NC[C@H]2CCCO2)=N/C1=C\c1c[nH]c2ncccc12 40979406 VHEWCQUGMUYUSP-NUBYWOLOSA-N 311.345 1.158 0 1 DDAF OC[C@@H](Cc1cc(O)ccc1O)[C@H](CO)Cc1cccc(O)c1 95620816 IIIPQSPGJDLZTP-LSDHHAIUSA-N 318.369 1.806 0 1 DDAF endogenous,in-man Cc1nn(Cc2ccc(S(C)(=O)=O)cc2)c(C)c1CC(=O)O 96270514 DOOFBXKBHSGNPY-UHFFFAOYSA-N 322.386 1.579 0 1 DDAF O=C(N1CCCC1)n1cnc(S(=O)(=O)Cc2ccccc2)n1 473089825 MHSNXIVGAJMNDY-UHFFFAOYSA-N 320.374 1.316 0 1 DDAF COC(=O)CC[C@@H](C(C)=O)c1ccc2c(O)nc(O)nc2n1 587559006 DKMNHHPCRYEQJG-QMMMGPOBSA-N 305.290 1.062 0 1 DDAF N[C@]1(c2nc3c(O)nc(O)nc3[nH]2)C[C@@H]1c1ccccc1F 587156379 MORJBJCZJHWHJU-NXSYQRQQSA-N 301.281 1.245 0 1 DDAF C[C@]1([C@H](N)NO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582347 ZZECNIQOFHBSJV-WQVCFCJDSA-N 316.313 1.376 0 1 DDAF NCc1cccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1 587247336 ZCFSGUCQEUKJMA-UHFFFAOYSA-N 302.359 1.336 0 1 DDAF Cn1nc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c(F)c1O 587154774 DVUCFLLSNIBOLF-UHFFFAOYSA-N 312.282 1.055 0 1 DDAF COC(=O)C[C@]1(C(C)(OC)OC)NCCc2c(C)ccnc21 963070621 OYMHNVKVQAVJLU-INIZCTEOSA-N 308.378 1.303 0 1 DDAF CCCCCCNC(=O)n1cc(C)c(=O)n(CC2CC2)c1=O 207137644 HYJYBQBOCAIURU-UHFFFAOYSA-N 307.394 1.866 0 1 DDAF O=C1O[C@H](NC(=O)c2ccccc2)C(N2CCOCC2)=C1Cl 209164 PSDQNQNJLHZTHK-AWEZNQCLSA-N 322.748 1.082 0 3 DDAF Cc1cc(NC(=O)CCCN2C(=O)c3cccnc3C2=O)no1 212388 PHSARIBUHTZJGK-UHFFFAOYSA-N 314.301 1.393 0 3 DDAF O=C([C@@H]1CCC(=O)N1C1CCCC1)N1CCC2(CC1)OCCO2 219926 AHNDBFFWCYCYJF-AWEZNQCLSA-N 322.405 1.286 0 3 DDAF C[C@]1(C(=O)N[C@H]2CCCC[C@H]2O)CON=C1c1ccccc1 234242 WFGGPMZFYNMJMC-VBQJREDUSA-N 302.374 1.847 0 1 DDAF C[C@@H]1C(=O)O[C@@H]2C[C@H]3[C@H](CCC[C@H]3O)[C@@]3(CCC(=O)OC3)[C@@H]12 2356375494 FQIJIXDHDJNSIE-NOMJZFLUSA-N 308.374 1.668 0 1 DDAF CO[C@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2O)[C@@H]3C1)OCO5 3978342 YGPRSGKVLATIHT-FKSAFCJBSA-N 301.342 1.187 0 1 DDAF in-vitro COc1ccc(CNc2nc3nc4c(c(O)n3n2)CCC4)cc1 8686308 NDJBNLJTHQRPHT-UHFFFAOYSA-N 311.345 1.939 0 1 DDAF CC1=NNC(=O)[C@H]1[C@H]1CC(c2c[nH]c3ccccc23)=NNC1=O 102978677 QVTRXVLXIVDHML-QMTHXVAHSA-N 309.329 1.130 0 1 DDAF COc1c(O)cc(O)c2c1C[C@H](c1ccccc1)[C@@H](O)C2=O 2356548718 BLXYEEBJOANBBG-MEBBXXQBSA-N 300.310 1.990 0 1 DDAF COc1cc(O)c2c(c1)C(=O)[C@@H]1C[C@](C)(OC)OC[C@@H]1[C@H]2O 2356588138 JSVRKOTVDFJIKS-OXUXUCFPSA-N 308.330 1.646 0 1 DDAF CC(=CCc1ccc(O)c2c1[C@H](C[C@@H](O)[C@H](C)O)OC2)CO 2356808332 YQUYMSREFQCZEC-XZJROXQQSA-N 308.374 1.576 0 1 DDAF CCC(=O)NC[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)C1CC1 95895270 DBXQDVCIPBRIDR-VYDXJSESSA-N 316.401 1.278 0 1 DDAF CN1C[C@H](C(=O)OCCO)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21 253634253 RWZFLPNNEJHZQR-IVMMDQJWSA-N 314.385 1.663 0 1 DDAF Nc1ncc(-c2nc3ccnc(Br)c3[nH]2)c(O)n1 587253778 PPIJTKTZGNSCFR-UHFFFAOYSA-N 307.111 1.465 0 1 DDAF CCOC(=O)c1ccc2nc(-c3nn(C)c(O)c3F)[nH]c2c1 587156530 URPUCSYPSOLCAX-UHFFFAOYSA-N 304.281 1.985 0 1 DDAF Nc1ncnc2[nH]c(C3(O)CCC(C(F)(F)F)CC3)nc12 587127271 VGKFQZTUOSBAGS-UHFFFAOYSA-N 301.272 1.875 0 1 DDAF CN1C(=O)/C(=C/c2ccc3c(O)nc(O)nc3n2)c2ccccc21 587559332 XVWZXZRVQIQRQR-XYOKQWHBSA-N 320.308 1.953 0 1 DDAF Cc1cc2c(cc1O)[C@H](C(C)(C)CN(C)C)N[C@H](C(=O)O)C2 963511654 USMOXQXFXCBJTN-DZGCQCFKSA-N 306.406 1.928 0 1 DDAF O=C(NCC(=O)N1CCCCC1)Nc1ccc2cncnc2c1 1772635181 VLJSNAXHVYPGFA-UHFFFAOYSA-N 313.361 1.764 0 1 DDAF N#CN1CCO[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1 1857561629 GLQKDWBDJVFWIZ-LBPRGKRZSA-N 314.370 1.930 0 1 DDAF CC(=O)O[C@H]1C[C@](C)(O)C2=CCC(C)=C2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 100780114 ZPTLTKQKVWFFNY-NGHUGOKISA-N 306.358 1.897 0 1 DDAF endogenous,in-man CC(=O)O[C@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12 100780126 ACKIMLHJQRKFGM-JAALDVAYSA-N 308.374 1.833 0 1 DDAF endogenous,in-man O=c1ccc(I)c2n1C[C@H]1CNC[C@@H]2C1 26161342 HXIZOYDLQDEFKK-SFYZADRCSA-N 316.142 1.160 0 1 DDAF C[C@]1(O)CC(=O)c2c(Cc3cc(O)cc(=O)o3)cc(O)cc2O1 13369212 WFNZGUNBSCUXFX-MRXNPFEDSA-N 318.281 1.316 0 1 DDAF biogenic,in-vitro COc1cc(O)c2c(c1)O[C@@H](c1cccc(O)c1O)[C@H](O)C2=O 14643245 RHBKEYQQVBAYMA-CVEARBPZSA-N 318.281 1.489 0 1 DDAF biogenic COc1cc(NC(=O)C(=O)c2cn(C)c3ccccc23)ncn1 45260735 QRBGKRYWTRQOQN-UHFFFAOYSA-N 310.313 1.798 0 1 DDAF CCOC(=O)Cc1ccc2nc(-c3nn(C)c(O)c3F)[nH]c2c1 587155765 RJMVSJFIMPLFMC-UHFFFAOYSA-N 318.308 1.914 0 1 DDAF COC(=O)C[C@@]1(C(OC)OC)CC(=O)c2cc(C)cc(N)c2O1 587401104 QBHKHGZSQADETN-MRXNPFEDSA-N 323.345 1.463 0 1 DDAF O=C(/C=C/c1ccccc1[N+](=O)[O-])n1n[n+]([O-])c2ccccc21 141706150 FGIGZPJYRLBTLI-MDZDMXLPSA-N 310.269 1.932 0 1 DDAF CCc1nc(NN2C(=O)C=C(C)C2=O)ncc1-c1cc(C)no1 13818211 BNWXWSYNXBKKJB-UHFFFAOYSA-N 313.317 1.644 0 1 DDAF CCCCN[C@@H]1CN(C(=O)N(C(C)C)C(C)C)C[C@@H]1C(=O)O 13862542 MSQHIEMADPKVDN-UONOGXRCSA-N 313.442 2.000 0 1 DDAF COc1cc2c(cc1O)CN1C[C@@H](O)[C@@]23C=C[C@@H](OC)C[C@H]13 14612430 BBKGLNMEMGQTBL-BEMMVCDISA-N 303.358 1.172 0 1 DDAF c1nc(N2CCOCC2)cc(N2CCC3(CCCO3)CC2)n1 1857585216 GOSDEVRUMITVGT-UHFFFAOYSA-N 304.394 1.463 0 1 DDAF COc1ccc(-c2ccco2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857637867 CYYAKFXDOXKWSZ-FPCVCCKLSA-N 306.314 1.109 0 1 DDAF CN(C)CCNC(=O)[C@@H]1CCCN(c2nc3ccccc3o2)C1 218661 ZZCUFHODHRESMB-CYBMUJFWSA-N 316.405 1.722 0 1 DDAF CC(C)CCCCC(=O)[C@H]1C(=O)OC[C@H]1COP(=O)(O)O 2356340591 SVSJADIUUOOBST-JQWIXIFHSA-N 322.294 1.670 0 1 DDAF Cc1cc2c(cc1S(=O)(=O)N1CCC(C)CC1)OCC(=O)N2 8588751 HUWMHSAYEDXTEN-UHFFFAOYSA-N 324.402 1.747 0 1 DDAF O=c1[nH][nH]c2nc(CNCCc3ccncc3)nc3cccc1c32 59277245 KZQUFNYGJYYMLF-UHFFFAOYSA-N 320.356 1.527 0 1 DDAF COc1ccc(C(=O)N2CC[C@]2(C)C(=O)NC(C)C)c(OC)c1 61895818 ABWCKCQPHCPLEQ-QGZVFWFLSA-N 320.389 1.833 0 3 DDAF CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cc(F)cc(c23)N1C 27435659 BMIXFBVLCQEDFS-LRDDRELGSA-N 319.380 1.801 0 1 DDAF CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@]3(C)[C@H](O)CC[C@H](C)[C@@H]13)OC(=O)[C@H]2C 2356678890 XCGUUTKVFNKJGP-ANWXDOHQSA-N 310.390 1.913 0 1 DDAF C[C@@H]1[C@@H]2[C@H](O)C[C@@]34C=C[C@@](CO)(CC[C@@H]3[C@@]23CC[C@@]1(O)OC3)C4 2356807844 YFHGZXMSBKPCBL-DERWZFJFSA-N 320.429 1.837 0 1 DDAF COc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1 28569809 JWDTXUKTULUVNG-UHFFFAOYSA-N 321.280 1.698 0 1 DDAF CCCCNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C 618014255 OOMLRHLIUPWUKA-HUBLWGQQSA-N 304.394 1.111 0 1 DDAF COc1cc(O)ccc1[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1O 653714796 MDNDRVOVCSEAMC-CVEARBPZSA-N 318.281 1.489 0 1 DDAF O=C(O)c1cccnc1SCc1nc2c(O)nc(O)nc2[nH]1 586968461 ORGDAJLGPOOQSF-UHFFFAOYSA-N 319.302 1.150 0 1 DDAF CC(C)(SCC(=O)O)c1nc2c(S)nc(S)nc2[nH]1 586959383 MRRBCMCTLUSCFY-UHFFFAOYSA-N 316.433 1.983 0 1 DDAF CCOC(=O)[C@@H](N=O)[C@@]1(C)NCCc2c(C(=O)O)cccc21 963136030 XHYKJFMTKAKQJO-DOMZBBRYSA-N 306.318 1.444 0 1 DDAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2nccnn2)N1 963226301 LGAJZMHBUVCXPL-ZIAGYGMSSA-N 307.313 1.108 0 1 DDAF CCc1cc(NCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1C 5887160 HEJZGGFJHZQHRW-UHFFFAOYSA-N 311.341 1.911 0 1 DDAF CC(=O)O[C@H]1[C@H](O)c2cc3ccc(=O)oc3cc2OC1(C)C 13459282 CLTUXUGTKSQSBM-CABCVRRESA-N 304.298 1.929 0 1 DDAF biogenic,in-vitro CC(C)NC1=NS(=O)(=O)c2cc(Br)ccc2N1 13524711 SBMSWZXWTSCMAP-UHFFFAOYSA-N 318.196 1.917 0 1 DDAF O=C(c1cncc(Br)c1)N1C[C@@H]2CNC[C@@H](C2)C1 103244618 HURGKFNBKQJMIX-AOOOYVTPSA-N 310.195 1.526 0 1 DDAF CC(C)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@H]1O 2356298305 QDSNZYYTCPZIGM-OWYFMNJBSA-N 303.362 1.060 0 1 DDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3c4ccccc4CCC[C@@H]3[C@H]12 26283811 YTRCLMBXAKBPFK-MSELDCQNSA-N 313.353 1.656 0 1 DDAF Nc1nccc(-c2cc3c(n2Cc2ccccc2)CCNC3=O)n1 28970549 CTTKPAKQUBTEOG-UHFFFAOYSA-N 319.368 1.862 0 1 DDAF COc1cc2ncnc(NCCN3CCOCC3)c2cc1OC 28354511 KKMFTZWOYHIHOT-UHFFFAOYSA-N 318.377 1.391 0 1 DDAF Cn1c(-c2ccc(C(=N)N)nc2)ccc1-c1ccc(C(=N)N)nc1 66101197 VOMFTOKXQWFMCN-UHFFFAOYSA-N 319.372 1.717 0 1 DDAF CNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1 64503678 UYMMSSRZDUEJKE-GFCCVEGCSA-N 300.362 1.694 0 1 DDAF Cc1nccc(C[C@@H]2[C@H](NCCC(C)C)C[C@H](O)[C@H]2CO)n1 2356645737 CLTDGQCYYKDMML-NXOAAHMSSA-N 307.438 1.321 0 1 DDAF CC(=O)N[C@H]1CCN(c2ncc(C)c(NC3CCCC3)n2)C1 82203004 UNKLKKPMYICRLP-AWEZNQCLSA-N 303.410 1.854 0 1 DDAF N[C@H]1C[n+]2c([nH]c3ncccc32)C[C@@H]1c1cc(F)c(F)cc1F 139768606 NHGUKFQZOSMDEJ-RNCFNFMXSA-O 319.310 1.935 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(O)cc2[nH]1 587202083 BUFZEKNRZXHVEO-GFCCVEGCSA-N 304.350 1.347 0 1 DDAF CCCc1c(O)ccc2c1O[C@@]1(COC[C@H]1C(=O)OC)CC2=O 587493260 UFUNNYUGRBSQBH-YVEFUNNKSA-N 320.341 1.868 0 1 DDAF C[C@H]1c2nc3nc(O)nc(O)c3cc2C[C@@H](C(=O)O)C1(C)C 587561150 OILCOBCEQCFINT-RCOVLWMOSA-N 303.318 1.823 0 1 DDAF CN(C)[C@H](c1ccc(F)cc1)c1nc2c(O)nc(O)nc2[nH]1 587163610 NARFRAVDGJGBBS-SNVBAGLBSA-N 303.297 1.554 0 1 DDAF NCCOCCOCCc1nc2c(F)cnc(Cl)c2[nH]1 587246908 YPPJXGXVMUCLLC-UHFFFAOYSA-N 302.737 1.285 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(F)c(F)cc2[nH]1 587204962 WGZHRTOTGZVGTJ-GFCCVEGCSA-N 324.331 1.920 0 1 DDAF O=C1N[C@H](C(=O)NCc2ccco2)Cn2c1cc1ccccc12 1772635201 WXNVIMLRIIAGHS-ZDUSSCGKSA-N 309.325 1.663 0 1 DDAF CNC(=N)NC[C@]1(C)[C@H]2CC[C@H](C)[C@@]13C[C@H](O)C(C(=O)O)=C3C2 2356363628 KSBZVZKBKATVPO-CPTIBSQESA-N 321.421 1.318 0 1 DDAF CCN(C[C@H](c1ccccc1F)N1CCN(C)CC1)C(C)=O 28528338 IXSYLZYJKWGCBW-QGZVFWFLSA-N 307.413 1.983 0 1 DDAF COc1ccc2nc3n(c(=O)c2c1)-c1ncccc1C(=O)N[C@@H]3C 61921385 HKVQPWXKAJDDBE-SECBINFHSA-N 322.324 1.594 0 3 DDAF CN1C[C@H]2CN(C(=O)c3cc4cc(Cl)cnc4[nH]3)C[C@H]2C1 73240222 GCXYAUJYSWAUAO-PHIMTYICSA-N 304.781 1.850 0 1 DDAF O=C1OCC(OCCN2CCOCC2)=C1c1ccc(Cl)cc1 72173344 ZHYVLAPBUAYJHK-UHFFFAOYSA-N 323.776 1.957 0 1 DDAF CCCCC[C@H](O)/C=C/[C@H]1O[C@H](O)C[C@H](O)[C@@H]1CCC(=O)O 96095136 AXWSHCHWXXNNKN-DFCIRAJASA-N 316.394 1.433 0 1 DDAF in-vitro O=C1CC[C@H](C(=O)N2CC3(CCCC3)c3c(F)cccc32)NN1 618014499 SMXJPLBXBDZDQR-GFCCVEGCSA-N 317.364 1.767 0 1 DDAF CCc1ccc2c(c1)n(O)c(NCCN1CCCCC1)n[n+]2=O 377826569 WGVOIMHKVJNQDH-UHFFFAOYSA-N 318.401 1.648 0 1 DDAF COCn1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)nn1 587434847 CJPRKLSTCUCXAO-BMIGLBTASA-N 301.302 1.379 0 1 DDAF COC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccc(O)cc1 108033607 LMTOCOJMQIAFBC-CQSZACIVSA-N 313.309 1.965 0 1 DDAF N#CN1CCO[C@@H](C(=O)Nc2ccc(-c3ccccc3)nc2)C1 1857554449 PPXJLVCDJSIBIO-MRXNPFEDSA-N 308.341 1.869 0 1 DDAF Cc1cccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)c2ccccn2)c1 2356306296 JWTBDKSEAFPZLF-HJWJTTGWSA-N 312.369 1.398 0 1 DDAF O=C1CN(C(=O)C2CCCCC2)C[C@@H](O)CN1Cc1ccco1 105845975 HBYLXGVWTZIXHR-AWEZNQCLSA-N 320.389 1.392 0 1 DDAF CCNC(=O)[C@]1(C)CCN1CCS(=O)(=O)c1ccc(C)cc1 61897603 AUCOGWCMGDUIBJ-INIZCTEOSA-N 324.446 1.369 0 3 DDAF O=C1CCC(=O)N1CC[C@@H]1CC(c2ccc(O)c(F)c2)=NO1 43071792 QBGLVEXGOZXCRT-SNVBAGLBSA-N 306.293 1.563 0 1 DDAF CN1CCc2cc(O)c3c4c2[C@H]1CC[C@@]41CC[C@H](O)[C@](O)(C1)O3 238771776 HWTSKLLHGGZLEJ-FXSPWANNSA-N 317.385 1.579 0 1 DDAF C[C@@H]1CN(C)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)C 95663947 HEUDNWVEFAOKIZ-IUODEOHRSA-N 305.422 1.783 0 1 DDAF Cc1[nH]c(C(=O)O)c(C)c1-c1ccc2c(O)nc(O)nc2n1 587554179 FAXWQKQKOLSKIJ-UHFFFAOYSA-N 300.274 1.746 0 1 DDAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccnc2[nH]1 586957618 CTUWPGGIOBEOPI-AWEZNQCLSA-N 318.358 1.427 0 1 DDAF Cc1c(-c2nc3c(O)nc(O)nc3[nH]2)oc2c1[C@H](O)CCC2 586903125 HBWKTHHUUQGOFX-ZCFIWIBFSA-N 302.290 1.702 0 1 DDAF CCOC(=O)CC[C@@H](C(C)=O)c1ccc2c(O)nc(O)nc2n1 587560051 VHGZDMSXXOPFOP-VIFPVBQESA-N 319.317 1.452 0 1 DDAF CCOC(=O)[C@@H]1COC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455728 PRVKVFMFEJMXOW-PEBVRCNWSA-N 318.325 1.391 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H]3C[C@H](O)[C@@H](C1)N3C)O2 587400601 QUFLLRBOIBDSPK-MJRMRKOOSA-N 302.374 1.509 0 1 DDAF O=[S@@](CCNC[C@H](O)COc1ccccc1)c1ccccc1 169345701 LQPGNTVTIGBWIQ-NYHFZMIOSA-N 319.426 1.824 0 1 DDAF Cn1nccc1-c1ccc(C(=O)N[C@H]2CCCNC2)c(F)c1 1857619502 PWXRZSVAXNWXES-LBPRGKRZSA-N 302.353 1.708 0 1 DDAF CCOc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccccc2)c1 29316105 AFPMJCUPEBCQAE-UHFFFAOYSA-N 310.317 1.913 0 1 DDAF O=C(NC(Cc1c[nH]c2ccccc12)=C(O)O)[C@H]1CCCN1 100387922 CEDMMEVZRAYFMB-CYBMUJFWSA-N 301.346 1.864 0 1 DDAF endogenous,in-vitro Cn1cnc2cc(-c3cnc(N)c(N)c3)nc(NC3CC3)c2c1=O 115622160 MDTHGDJUGDEXFI-UHFFFAOYSA-N 323.360 1.129 0 1 DDAF CC[C@H](O)[C@@H]1C[C@@H]2OC(=O)c3c(cc(OC)c(OC)c3O)[C@H]2O1 2356741979 IELGRTIPFVIRGM-FIRSBJHFSA-N 324.329 1.549 0 1 DDAF CN1CC(=O)N2CCc3c([nH]c4ccc(F)cc34)[C@]2(C)C1=O 2110990 SZAGMIDBNOAFNR-MRXNPFEDSA-N 301.321 1.379 0 1 DDAF biogenic C[C@@H]1CCCCC[C@H](O)C(=O)[C@@H](SCC(=O)O)CC(=O)O1 14636810 VVKPWHINRBQMFJ-VWYCJHECSA-N 318.391 1.389 0 1 DDAF biogenic O=C(O)c1ccc2ccccc2c1O[C@H]1CN[C@H](C(=O)O)C1 223803231 AMSPZKSXSPYIAJ-MFKMUULPSA-N 301.298 1.732 0 1 DDAF COC(=O)c1cc2c(cn1)[nH]c1ccc(OS(=O)(=O)O)cc12 238776563 LMPSVFPMJRYDFZ-UHFFFAOYSA-N 322.298 1.684 0 1 DDAF C[C@H](c1ccncc1)N1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 95495811 IZTDDJXWSQKAAY-IXHMRHTESA-N 300.314 1.009 0 1 DDAF COc1c(C[C@H](OC(C)=O)[C@H](C)O)c(=O)n(C)c2ccccc12 238741874 BFLBNGMXMRCXAG-BONVTDFDSA-N 319.357 1.402 0 1 DDAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2c(N)ncnc2[nH]1 587223817 GOJWMZHDMFKTBK-VIFPVBQESA-N 312.333 1.019 0 1 DDAF COC(=O)c1ccc2nc(-c3c(N)cccc3C(=O)O)[nH]c2n1 587249845 KRVUNOOJZBLCEN-UHFFFAOYSA-N 312.285 1.692 0 1 DDAF Cc1ccc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2n1 586931174 NOSABJIDEIRWKT-UHFFFAOYSA-N 306.347 1.777 0 1 DDAF CCOC(=O)[C@@H](N=O)[C@]1(C)NCCc2nc3ccccn3c21 962981881 GLMDFTXDXXTOLF-DOMZBBRYSA-N 302.334 1.393 0 1 DDAF O=C1NCc2cc(Nc3cc(NC(=O)C4CC4)ncn3)ccc21 1772599815 MIVZVCNGBMCBAA-UHFFFAOYSA-N 309.329 1.812 0 1 DDAF O=C(Cn1ncn2cccc2c1=O)N1CCc2ccccc2C1 5135768 QJSMCJKRSCRMRF-UHFFFAOYSA-N 308.341 1.081 0 1 DDAF CC(=O)O[C@@H]1C=CN(C(C)=O)[C@H](SC(C)(C)C)[C@@]1(C)O 17106353 YNKFHIBMGWWPCE-BZPMIXESSA-N 301.408 1.903 0 3 DDAF C[C@@H]1O[C@H](OCCCCCCCC=CC(=O)O)[C@@H](O)C[C@@H]1O 2356345188 LNUSDHULQVPZFO-YXWQFLTLSA-N 316.394 1.841 0 1 DDAF C[C@@H]1C(=O)O[C@@H]2CCN3CC[C@H](CCC(=O)[C@](C)(O)[C@H]1C)[C@H]23 2356365695 QJTOWSFQNUSLGJ-JBEOTIJCSA-N 309.406 1.379 0 1 DDAF CCOC(=O)c1c[nH]c2ccc(C3=NNC(=O)CC3)cc2c1=O 29062095 GBLCBHVETHIAHO-UHFFFAOYSA-N 313.313 1.319 0 1 DDAF CC(=O)Nc1cccc(-n2[nH]c3cc(=O)n(C)c(C)c3c2=O)c1 64447196 TXSKSMBUQNZLQR-UHFFFAOYSA-N 312.329 1.284 0 1 DDAF NC(=O)c1cccc2c(N[C@H](CO)c3ccccc3)ncnc12 114347268 QBHMKNUMBCLWBB-CQSZACIVSA-N 308.341 1.874 0 1 DDAF CC(=O)N1C(=O)[C@@H](C)[C@H]2[C@@H]1CCN2C(=O)COc1ccccc1 29479118 HRUXHKOTADHYTB-PJODQICGSA-N 316.357 1.060 0 1 DDAF CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C1=Cc1ccc(O)cc1 2356588777 GNSVVPUGXHFCMA-MRXNPFEDSA-N 322.364 1.933 0 1 DDAF CC=CC=C[C@@H]1C=C[C@H](OC(C)=O)[C@H]2O[C@@]3(C)OC(=O)[C@]21[C@H]3O 2356863550 VGUCCQAJGKHKAV-GTLGIVGDSA-N 320.341 1.256 0 1 DDAF CC[C@H](C)CNC(=O)c1nc(-c2cnccn2)nc(O)c1O 84704492 DNDCERUIWMANHD-QMMMGPOBSA-N 303.322 1.121 0 1 DDAF O=C1OCC/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c21 84633487 OQJISNAMOFGWCW-TYNHOFOFSA-N 320.341 1.730 0 1 DDAF Cn1c(=O)c2c(cc(/C=C/c3ccccc3O)n2C)n(C)c1=O 95594498 FIZIXWLCMJCKFH-CMDGGOBGSA-N 311.341 1.452 0 1 DDAF NC(=O)c1cc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)co1 618007223 ZYLPMQGGURJTCU-UHFFFAOYSA-N 318.713 1.972 0 1 DDAF Cn1cc(C(=O)N2CC[C@H]3[C@@H]2CCN3Cc2cccnc2)cn1 299843240 OWCHNYWFBXNJIK-HOTGVXAUSA-N 311.389 1.304 0 1 DDAF Cn1ncc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c1N 587652277 BBBUTNKEFJLYNV-UHFFFAOYSA-N 303.709 1.054 0 1 DDAF C[C@H](O)c1ncc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)s1 587022146 OBQGIALIGXHLSK-ZETCQYMHSA-N 313.346 1.715 0 1 DDAF COCCc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O 14959896 NACXKCKMFITXIF-UHFFFAOYSA-N 307.737 1.968 0 1 DDAF O=C(NC[C@@H]1COCc2nc3ccccc3n21)c1cccnc1 2356313923 LWPXVORDDRVSMT-CYBMUJFWSA-N 308.341 1.933 0 1 DDAF O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cccnc1 1911580221 UNJJTTURXUMURZ-UHFFFAOYSA-N 311.320 1.791 0 1 DDAF CC(=O)O[C@@H]1CCC2=C[C@]3(O)OC(=O)C(C)=C3[C@H](O)[C@@]2(C)[C@@H]1C 2356385471 OJDADABQNKVZRW-NTTRCTJRSA-N 322.357 1.217 0 1 DDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCCC(C)(C)C)[C@@H]1O 2356388739 PLGWSVUSISPPJJ-MRLBHPIUSA-N 309.410 1.243 0 1 DDAF CCOCCCNC(=O)[C@H](c1ccc(C)cc1)N1CCOCC1 20108452 YLHJBVSNUZVETF-KRWDZBQOSA-N 320.433 1.911 0 3 DDAF COc1cc([S@@](C)=O)ccc1-c1nc2c(N)cncc2[nH]1 26287937 DOKMRRCPRGRZRC-NRFANRHFSA-N 302.359 1.953 0 1 DDAF CCOC(=O)C1=C2C(=O)Oc3ccccc3[C@H]2N(C)C(=O)C1 28883061 YQUCNCKNGPDWCY-CQSZACIVSA-N 301.298 1.369 0 1 DDAF CNC1=NC(=O)[C@H]([C@H](CC(=O)O)c2c[nH]c3ccccc23)O1 28770396 CGAMIOXQHQFBNX-RNCFNFMXSA-N 301.302 1.227 0 1 DDAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCCC(C)(C)C)[C@H]2O)n1 2356609091 NICACJCICDZOAM-LJIZCISZSA-N 323.437 1.551 0 1 DDAF C=CS(=O)(=O)[C@H]1C[C@@H](C(=O)OC)N[C@H]1c1cccc(F)c1 40954433 TVMXVYSWHFJHJZ-AVGNSLFASA-N 313.350 1.329 0 1 DDAF Cc1ccccc1-c1cn(-c2ccc(S(N)(=O)=O)cc2)nn1 40828972 PJTGGTHTXKATBS-UHFFFAOYSA-N 314.370 1.890 0 1 DDAF O=C(NOC[C@H](O)CN1CCCCC1)c1nc2ccccc2o1 43076269 GCCSLRVRBWBWDO-GFCCVEGCSA-N 319.361 1.336 0 1 DDAF N[C@@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F 96284073 JFUBTJMMAHQVJI-SGIREYDYSA-N 320.343 1.861 0 1 DDAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2ccnc(N)c2[nH]1 587042090 IIWRHSKOUQZWEL-SECBINFHSA-N 305.407 2.160 0 1 DDAF COC(=O)C(=O)[C@@H]1CCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587400605 RPHTZRSOUFKTOY-APPDUMDISA-N 317.341 1.823 0 1 DDAF CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(C[C@@H](O)CN1CCCCC1)C2=O 12377850 SFPMCNGQOVTBMP-IYOUNJFTSA-N 322.449 1.645 0 1 DDAF COC(=O)c1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O 14959887 CSVRZCBPWNBQDA-UHFFFAOYSA-N 307.693 1.566 0 1 DDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H]4C[C@@H]4[C@@H]4[C@@H](C2)N(C)CC[C@@]341 169290160 KGGLEXDPKVFULR-ISEIKNEESA-N 311.381 1.789 0 1 DDAF O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ncccn1 3245079 CGLZRDQPKYPGBF-AATRIKPKSA-N 301.277 1.811 0 3 DDAF CN1[C@@H](C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O 2470889 SHJNTALEHLXSHX-AWEZNQCLSA-N 315.350 1.755 0 1 DDAF O=c1c(I)ccc2n1C[C@H]1CNC[C@H]2C1 101031762 GQVTUDRXPMPVRX-HTQZYQBOSA-N 316.142 1.160 0 1 DDAF CON1C(=O)c2ccc(Cl)cc2[C@]2(CC(O)=NC2=O)C1=O 26170641 YIQWTTHLAQGYKP-ZDUSSCGKSA-N 308.677 1.008 0 1 DDAF CN1CCN(c2nccc(Nc3ccc4c(c3)OCO4)n2)CC1 64503358 WAZCRBMUKPVCRK-UHFFFAOYSA-N 313.361 1.701 0 1 DDAF CCCN1CCO[C@H](c2ccc(O)c(NS(C)(=O)=O)c2)C1 28957481 MELREJZXKJUUCJ-AWEZNQCLSA-N 314.407 1.547 0 1 DDAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ccnc32)C[C@@H]1O 26509242 UWZXMAXGONMFMT-BFHYXJOUSA-N 318.377 1.427 0 1 DDAF C[C@H](O)CNC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1 61921612 WCNSTMCEFXVYIR-QWRGUYRKSA-N 316.361 1.011 0 3 DDAF CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1 34360096 GOLHUPFAMBDSJZ-OAHLLOKOSA-N 314.341 1.691 0 1 DDAF Cn1nc(N2CCCC2)nc1CCc1nc2ccc(C#N)cn2n1 210671430 LZPQSOSOEVVREH-UHFFFAOYSA-N 322.376 1.115 0 1 DDAF O=C(N1CCCCC1)N1CCN(c2ccc(Cl)nn2)C(=O)C1 71985063 XUTLUVDZOXLESP-UHFFFAOYSA-N 323.784 1.385 0 1 DDAF COc1ccc(C2=NN(CN3CCOCC3)C(=O)CC2)cc1 49803371 LLYHQARZIHBYPZ-UHFFFAOYSA-N 303.362 1.311 0 1 DDAF COc1cc(OC)c2c(c1)O[C@H]1[C@@H](C2)O[C@]2(C)OC(=O)C[C@H]12 238742557 OUBYERXFSZSMFA-YEHMFOAPSA-N 306.314 1.685 0 1 DDAF Cn1nnnc1Sc1ncnc2c1ncn2Cc1ccccc1 98082858 YVOUJADSFCQIBL-UHFFFAOYSA-N 324.373 1.549 0 1 DDAF COC(=O)[C@@H]1SCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587451951 LRWQTAFXUQLIPF-OOVXXXAESA-N 320.366 1.860 0 1 DDAF CC1CCC(NS(=O)(=O)Cc2nc3cccnc3[nH]2)CC1 586952613 JRYXNTLHLDDNAQ-UHFFFAOYSA-N 308.407 1.956 0 1 DDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)C(F)(F)C(F)(F)F 587368583 MINCLVDECFQFLP-UHFFFAOYSA-N 323.177 1.745 0 1 DDAF CCOC[C@]1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440668 HQJARCFJVBVSIU-PXAZEXFGSA-N 320.341 1.781 0 1 DDAF N=C(N)c1ccc2nc(CCNC(=O)Cc3ccccc3)[nH]c2c1 587228995 XDVATGDSHCIKOE-UHFFFAOYSA-N 321.384 1.748 0 1 DDAF CN(Cc1nc2cccc(O)c2[nH]1)S(=O)(=O)c1cccnc1 586928866 MOTSDMSMIWYPMG-UHFFFAOYSA-N 318.358 1.484 0 1 DDAF CC(=O)N[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1O 5856451 XVDMXIZWOVITRK-ZFWWWQNUSA-N 303.314 1.502 0 1 DDAF O=C(O)[C@]1(O)C=C(c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H](O)C1 13648314 OPAACZWTUWGSBE-WZRBSPASSA-N 318.247 1.030 0 1 DDAF CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@@H]1c1ccc(O)c(OC)c1 169700207 AOJGRTYTGKIPGK-CHWSQXEVSA-N 306.318 1.805 0 1 DDAF O=C(CC(=O)C(=O)O)CC(=O)c1ccccc1C(F)(F)F 101046607 ZIZYGZFXOSALJQ-UHFFFAOYSA-N 302.204 1.891 0 1 DDAF CCOC(=O)c1cnc2nc(N3CC[C@H](N)C3)c(F)cc2c1O 26988678 UORFOCQEQAWUJC-QMMMGPOBSA-N 320.324 1.189 0 1 DDAF CCCCNC(=O)[C@@H]1Cc2ccccc2N1C(=O)C[C@@H](N)CC 26152526 LRQQXHAERBCTNC-HOCLYGCPSA-N 317.433 1.988 0 1 DDAF O=c1[nH]c2c(N3CCNCC3)cccc2n1Cc1ccccc1 35875617 DAYKFJBBBYXISN-UHFFFAOYSA-N 308.385 1.788 0 1 DDAF COc1ccc([C@@H]2Oc3c(ccc(O)c3O)[C@H](O)[C@@H]2O)cc1O 14436090 LAPMORAHLHYVRR-QEJZJMRPSA-N 320.297 1.340 0 1 DDAF biogenic CC(=O)OCc1cc2c([nH]c3ccccc32)c([C@H](O)CO)n1 14684141 SETMAEUYTGAAQD-CQSZACIVSA-N 300.314 1.805 0 1 DDAF biogenic COC(=O)CNC(=O)c1ccc([C@@H](O)c2ccccc2)cn1 14828720 XXQAXZOFXMDOAM-HNNXBMFYSA-N 300.314 1.066 0 1 DDAF biogenic NC(=O)[C@@H](N)CCC(=O)Nc1ccc(Oc2ccccc2)nc1 40407622 LJOISTVTSQVPGY-ZDUSSCGKSA-N 314.345 1.405 0 1 DDAF in-vivo O=C(Cc1ccccn1)N1[C@@H]2CNc3ccccc3[C@@H]2[C@@H]1CO 95894651 SSAZKPRPAYUHJV-RYRKJORJSA-N 309.369 1.405 0 1 DDAF NC(=O)c1cccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c12 587250477 VGAZQQBHRYJLCU-UHFFFAOYSA-N 310.313 1.533 0 1 DDAF C[C@H](NC(=O)CC(F)(F)F)c1nc2c(O)nc(S)nc2[nH]1 587093133 VZYICBBQZPKCPY-VKHMYHEASA-N 321.284 1.477 0 1 DDAF COc1ccc(Cc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1OC 587927472 RILPDSYBSICJMR-UHFFFAOYSA-N 319.752 1.978 0 1 DDAF COC(=O)CC[C@]1(C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587397748 AQFUNZWRTMIMID-MRXNPFEDSA-N 321.329 1.407 0 1 DDAF COC(=O)[C@@H]1C[C@@]2(CCN1C)NCCc1c2sc(C)c1C 963009164 KKTGWHBXYJBAHB-XJKSGUPXSA-N 308.447 1.973 0 1 DDAF Nc1nc2nc(SC(=O)c3ccc(F)cc3)[nH]c2c(=O)[nH]1 169308494 LOCFAISPYNWRNZ-UHFFFAOYSA-N 305.294 1.300 0 1 DDAF CN(C)C(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 169316180 KCJKRDUKFUVPDP-VGWMRTNUSA-N 316.401 1.783 0 1 DDAF COc1ccc([C@H]2OC(=O)C[C@H]2C(=O)N2CCCC2)cc1OC 201462510 URWDEOJMZKOINP-MLGOLLRUSA-N 319.357 1.930 0 3 DDAF Cc1cc(O)nc(-n2nc(C)c(CC(=O)N3CCCC3)c2C)n1 1857604713 ZYQKFTIOFHUIKV-UHFFFAOYSA-N 315.377 1.458 0 1 DDAF Cc1ccccc1CN1CCN(c2cnnc(O)c2C)CC1=O 1857607184 OQVFJIAUKOIYBZ-UHFFFAOYSA-N 312.373 1.648 0 1 DDAF CCCN[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857635949 NZQZFIUJOUEGGA-IAQYHMDHSA-N 310.348 1.832 0 1 DDAF COc1cc2c(cc1C)[C@H](C)[C@H]([C@@]1(O)C[C@@H](C)OC1=O)C(=O)O2 2356324478 JFFZSQOMBRRERP-AMIOVWLRSA-N 320.341 1.709 0 1 DDAF O=P(O)(O)[C@H](F)c1cccc([C@@H](F)P(=O)(O)O)n1 27562930 DGQXQGHJGGJPDV-BQBZGAKWSA-N 303.094 1.373 0 1 DDAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ccnc32)C[C@@H]1O 27317921 UGYJEOHNWOQMAQ-YNEHKIRRSA-N 304.350 1.036 0 1 DDAF CCc1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)CC[C@H](O)[C@]2(C)[C@@H]13 2356571215 LQBKPKYDZQINOU-AIGAYMNCSA-N 318.369 1.719 0 1 DDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CCC4)ccnc32)C[C@H]1O 40718749 UGYJEOHNWOQMAQ-FRRDWIJNSA-N 304.350 1.036 0 1 DDAF CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)CN(C)C 82061588 XGZWIANOZYOJJH-HOCLYGCPSA-N 319.449 1.897 0 1 DDAF Cn1cc(CC(P(=O)(O)O)P(=O)(O)O)c2ccccc21 299862602 JWZDQAKUMZIRBC-UHFFFAOYSA-N 319.190 1.402 0 1 DDAF O=C(O)Cc1cn(C[C@H](O)CN2CCCC2)c2ccccc12 299869716 VFXXPAORMIDACS-CQSZACIVSA-N 302.374 1.725 0 1 DDAF O=C(O)[C@H](O)[C@@H](O)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586894304 ZVNRARPRUWWJLP-HTQZYQBOSA-N 308.187 1.200 0 1 DDAF N=c1[nH]cc2nc(CCNC(=O)OCc3ccccc3)nc-2[nH]1 587227841 AHGIVNXYCHJJSN-UHFFFAOYSA-N 312.333 1.186 0 1 DDAF COc1ccccc1CC(=O)c1nc2c(O)nc(S)nc2[nH]1 587928740 BWWAHFLCARJTBO-UHFFFAOYSA-N 316.342 1.781 0 1 DDAF CC1CCC(NS(=O)(=O)Cc2nc3cc(N)ncc3[nH]2)CC1 586952942 OFPADMKVVKJBQC-UHFFFAOYSA-N 323.422 1.538 0 1 DDAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1CN1CCOCC1 587650745 CKTWHDHCPCGXRG-UHFFFAOYSA-N 308.403 1.712 0 1 DDAF C[C@H](CCC(=O)O)Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3 587963193 QHGIRNQTJJMXDU-MRVPVSSYSA-N 303.318 1.937 0 1 DDAF C=C1C=C(C(=O)O)n2ncc(I)c2N1 957661848 MHMOPQUZDGOPGX-UHFFFAOYSA-N 303.059 1.352 0 1 DDAF Nc1ncnc2c1ncn2[C@@H]1CCC[C@H]1NC(=O)c1ccccc1 13743487 HHYNVJJZZCCBFZ-CHWSQXEVSA-N 322.372 1.932 0 1 DDAF CCc1nn(CC(=O)NCc2ccccc2)c(=O)c2cccn12 6799650 SZPMQEVDPGFLJV-UHFFFAOYSA-N 310.357 1.375 0 1 DDAF Cc1cc(C)n2nc(CNC(=O)c3cccc(N(C)C)c3)nc2n1 6803474 UGQJMTUBSOXBPZ-UHFFFAOYSA-N 324.388 1.737 0 1 DDAF CCCCN1C(=O)NC(=O)[C@H](C(=O)c2ccc(OC)cc2)C1=O 103235055 UCLSOLUOWNSZKZ-LBPRGKRZSA-N 318.329 1.373 0 1 DDAF C[C@@H](C(=O)c1ccc(NS(C)(=O)=O)cc1)n1cc[n+](C)c1 26386091 TXKAUDCBJBTELZ-NSHDSACASA-O 308.383 1.128 0 1 DDAF Cc1nn(C)cc1-c1ccnc(NCCN2CCC[C@@H](O)C2)n1 20514903 ZXRTVQCWYIPNCE-CYBMUJFWSA-N 316.409 1.054 0 1 DDAF COc1c(O)cc([C@@H](O)CC(=O)c2ccc(O)cc2O)cc1O 14435511 GSFXRVSLBASDFL-NSHDSACASA-N 320.297 1.824 0 1 DDAF biogenic CCCCC[C@H](C)NCC(P(=O)(O)O)P(=O)(O)O 95580753 SYGGSEFCGGPAOU-QMMMGPOBSA-N 303.232 1.226 0 1 DDAF COc1cc(O)c2c(=O)n(-c3cccc(C(N)=O)c3)ccc2c1 96938024 UDMOTEQNAJOXAU-UHFFFAOYSA-N 310.309 1.804 0 1 DDAF O=C(O)c1ccc(OCCCCCn2ccc(=O)[nH]c2=O)cc1 96906985 PYRXQDVXRFIBHH-UHFFFAOYSA-N 318.329 1.484 0 1 DDAF O=C(CCP(=O)(O)O)Nc1cccc(Br)c1 96907989 FEOHPJUXSGMSFZ-UHFFFAOYSA-N 308.068 1.955 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc3nnnn3c1)O2 587393835 AABHQORNNUBMEY-MRXNPFEDSA-N 309.329 1.896 0 1 DDAF CN1CCN(c2ccc3nc(/C=C/S(C)(=O)=O)[nH]c3c2)CC1 586925282 GLNAWSZPIAMPIB-BJMVGYQFSA-N 320.418 1.330 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(CCCc4nc(N)ncc41)[C@@H](C2)C3=O 587431821 HDXHRCOJOJDRDB-VOJFVSQTSA-N 323.352 2.047 0 1 DDAF CO[C@@]12CC[C@]3(CO1)[C@@H]1CCC[C@H](O)[C@H]1C[C@H]1OC(=O)[C@@]2(C)[C@H]13 685935640 ABTVKQSARLIFSE-ZHICBLGCSA-N 322.401 1.868 0 1 DDAF biogenic,in-vitro N#CB(O)c1cccc(/C=C/C(=O)n2nnc3ccccc32)c1 1772588513 ZQAPWSOYERWRJX-CMDGGOBGSA-N 302.102 1.038 0 1 DDAF C[C@@H](C(=O)NC1CCCCC1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169305386 DVTPMYCKKDOAJR-ZZVJUGKHSA-N 316.401 1.631 0 1 DDAF C[C@@H](Sc1nc2nc(N)[nH]c(=O)c2[nH]1)C(=O)c1ccccc1 169308486 WMRNTHKIMJOGCD-SSDOTTSWSA-N 315.358 1.592 0 1 DDAF O=C(OCc1cn(Cc2ccccc2)nn1)N1CCOCC1 203463007 BQPSTEIMKHPAJL-UHFFFAOYSA-N 302.334 1.295 0 3 DDAF CCCCN1C=N[C@H]2C(=O)NC(Cc3ccc(OC)cc3)=N[C@@H]21 1857550086 DSKMINGZQNJXGK-HZPDHXFCSA-N 314.389 1.605 0 1 DDAF CC[C@@H](Sc1ncccc1C(=O)O)C(=O)N1CCOCC1 217969 WHBKBVWDCXFYSA-LLVKDONJSA-N 310.375 1.509 0 3 DDAF CC1=N[C@]2(O)c3ccccc3C(=O)[C@@]2(O)/C1=C(\O)OCC(C)C 101749191 MNPKKIGNLYKCEL-LFUXOTAPSA-N 317.341 1.676 0 1 DDAF COc1ccc2[nH]cc(C(=O)C(=O)N[C@H](C(=O)O)C(C)C)c2c1 27558585 CDZGPJSSJWPPMH-ZDUSSCGKSA-N 318.329 1.585 0 1 DDAF COc1cc([C@@H]2C[C@@]23NC(=O)N(C)C3=O)cc(OC)c1OC 64504147 GBFOHRANQVKVKW-BJOHPYRUSA-N 306.318 1.120 0 1 DDAF Cn1nc2cccc(NC(=O)c3ccc4c(c3)OCCO4)c2n1 35291268 BPMRDFCCADJUOW-UHFFFAOYSA-N 310.313 1.992 0 1 DDAF CCNC[C@H](O)COc1c(OC)ccc2c1CO[C@@H](C)C2=O 96908417 AXCQOUZAVGWSTI-QWRGUYRKSA-N 309.362 1.146 0 1 DDAF CCOC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12 299868527 RQLOGUYSNDTKSC-UHFFFAOYSA-N 311.345 1.828 0 1 DDAF Cc1cc(F)c2[nH]c(CS(=O)(=O)Cc3ccnn3C)nc2c1 586923840 XUCIDGGAFUXVNO-UHFFFAOYSA-N 322.365 1.859 0 1 DDAF CCOCCOCc1nc2ccc(S(=O)(=O)CC)cc2[nH]1 587778975 SGSWSSNAJWWHHO-UHFFFAOYSA-N 312.391 1.910 0 1 DDAF N=c1[nH]cc2nc(Cc3cc(F)cc4c3OCOC4)nc-2[nH]1 587170545 CRIHARPJKFMPKU-UHFFFAOYSA-N 301.281 1.313 0 1 DDAF N=C(N)c1ccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2c1 587250741 YNFXSBWRAHKJFK-UHFFFAOYSA-N 309.329 1.718 0 1 DDAF Cn1ncc2c(-n3ncc4ccc(Cl)cc4c3=O)ncnc21 587652802 KVVCWGASUIZORW-UHFFFAOYSA-N 312.720 1.716 0 1 DDAF COc1ccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2n1 587204274 ONPPDCBBDPSIAP-JTQLQIEISA-N 319.365 1.045 0 1 DDAF CC(C)n1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)nn1 962918656 JLFUSGHWUDKEMS-GXTWGEPZSA-N 304.325 1.686 0 1 DDAF CCOC(=O)[C@H]1CN(C(=O)CC)CCN1C(=O)c1ccccc1 1772655217 NBRVCUSVLRKDCL-CQSZACIVSA-N 318.373 1.313 0 1 DDAF CC(=O)c1ccc(N2C[C@@H](COP(=O)(O)O)OC2=O)cc1 11524512 QSQNZCCJOQAOMU-NSHDSACASA-N 315.218 1.324 0 1 DDAF CCCCS(=O)(=O)Nc1cnc2c(c1)OC(C)(C)C(=O)N2 1857771685 NCPDSJBBBDMDGS-UHFFFAOYSA-N 313.379 1.733 0 1 DDAF C[C@@H]1C(=O)Nc2cc(O)cc3c2O[C@H](C[C@@H](C)C1=O)[C@@H](O)CC3 2356324792 KYQIWZZDXJQVAY-OBPYKSBLSA-N 319.357 1.630 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@H](C)[C@@H]2CC3=C(C)C(=O)O[C@@]3(O)C[C@@]21C 2356337559 WXEOHWKAFOVHML-YNXUWJQASA-N 324.373 1.297 0 1 DDAF Cc1c(NCCN)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 6520416 IHEGRMWMHRVFTC-UHFFFAOYSA-N 319.336 1.693 0 1 DDAF COc1cc(O)c2c(c1C(C)=O)C[C@@H](C=CC(=O)O)OC2=O 2356433430 JGQPTEIYIXWOJT-MRVPVSSYSA-N 306.270 1.326 0 1 DDAF N=C(N)c1ccc(-c2cc(-c3cncc(C(=N)N)c3)on2)cc1 103226179 AYHCGAJFIIUHTD-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF N[C@@]1(C(=O)O)[C@@H](C(=O)O)[C@H]2C[C@@H](CCc3ccccc3)[C@H]1C2 101367298 NXAGPXNHRZPSRN-QFRSUPTLSA-N 303.358 1.758 0 1 DDAF CC[C@H](C)NC(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O 21529630 KJVFKYYSJZXAPN-NSHDSACASA-N 317.393 1.234 0 1 DDAF CC[C@@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1OCC(=O)O 27633125 CRLZIWXIPQQXCB-BXUZGUMPSA-N 306.318 1.192 0 1 DDAF FC(F)(F)c1ccc([C@@H]2CNCCNCCNCCN2)cc1 29126256 GLYKXWXMCGUEJK-AWEZNQCLSA-N 316.371 1.119 0 1 DDAF O=C1C[C@@]2(C(=O)O)CC[C@H]3OC[C@@]2(O3)c2c(O)ccc(O)c21 2356687777 APQUUNCMRUQJLX-COLVAYQJSA-N 306.270 1.117 0 1 DDAF CCOC(=O)C1=CN2CC[C@]3(O)c4ccccc4N([C@H]1C)[C@@H]23 2356804785 VAAAQKDVVWRLEJ-JECHBYEQSA-N 300.358 1.575 0 1 DDAF CCn1c(O)c(C(=O)NCCN(C)C)c(=O)c2ccccc21 20113343 FRNOHEFSFPQWGN-UHFFFAOYSA-N 303.362 1.018 0 1 DDAF biogenic COC[C@]12COC[C@H]1CN(Cc1cc(OC)cc(OC)c1)C2 96108642 LNZTVUIGFAQKJV-RHSMWYFYSA-N 307.390 1.799 0 1 DDAF C[C@]12C(=O)O[C@@H]3C[C@@H]4C(=O)CCC[C@H]4[C@@]4(CC[C@]1(O)OC4)[C@@H]32 238747230 UUEXLVLYJAIBND-LMPDIZAYSA-N 306.358 1.422 0 1 DDAF CN(CCNc1ccnc(N)n1)C(=O)c1cc2ccccc2[nH]1 96906116 MNOIZPCLGSLYQO-UHFFFAOYSA-N 310.361 1.724 0 1 DDAF C[C@H](NC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C)C1CC1 618012449 KLYIPJQNWKSCAZ-NGOBNIPXSA-N 316.405 1.109 0 1 DDAF CCOc1ccc(OCC)c(-c2nc3c(O)nc(N)nc3[nH]2)c1 587777615 BZOZRAFROGACDO-UHFFFAOYSA-N 315.333 2.105 0 1 DDAF C/C=C1\C[C@@H]2[C@H](OC)Nc3cc(O)c(OC)cc3C(=O)N2C1 2198 UQVNRKBFAXNOGA-QCVKUENJSA-N 304.346 1.960 0 1 DDAF in-vitro O=C(NCCc1ccccc1)c1cc(CN2CCOCC2)on1 15769437 MKTODIKVEMZQST-UHFFFAOYSA-N 315.373 1.479 0 1 DDAF NC1=N[C@@H](CCc2ccc(Nc3ncc(Cl)cn3)nc2)CO1 169701206 RDUHEXODRVITKA-NSHDSACASA-N 318.768 1.915 0 1 DDAF C[C@H]1NC(=O)NC(=O)[C@@H]1CCC(=O)N1CCc2ccccc21 208344855 DMUSCMJOUXXFRU-ZYHUDNBSSA-N 301.346 1.200 0 1 DDAF Nc1ccccc1S(=O)(=O)N(CC(=O)O)c1ccccc1 1618824 PBVFSYZZJQCMJZ-UHFFFAOYSA-N 306.343 1.549 0 1 DDAF NC(=O)c1cc(OCCNC[C@H](O)c2ccccc2)ccc1O 27899033 CCPISVXYQCVBOQ-INIZCTEOSA-N 316.357 1.193 0 1 DDAF COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c[nH]c2c1 29064057 NWWNJEVMCDZLLU-GJZGRUSLSA-N 313.357 1.208 0 1 DDAF CCCCNCCS(=O)(=O)NCc1ccccc1OC 61931091 BJZXLJIHYCSNDH-UHFFFAOYSA-N 300.424 1.504 0 3 DDAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(C(=O)O)CC2=O 34404786 OIUUSKXUSCHTHO-MRXNPFEDSA-N 322.313 1.998 0 1 DDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCCC(C)(C)C)n1 2356675524 YXZYYOQHRRWAFQ-HZMVEIRTSA-N 321.465 1.711 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCC2)[C@@H]1O)Nc1ccccc1 2356713495 KNIKQEAMJDKNBO-PMPSAXMXSA-N 319.405 1.469 0 1 DDAF 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C[C@@H]1O[C@@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)CC[C@H]1O 13398671 IEOXNDOOKTVJRQ-OQCKYNKVSA-N 308.330 1.498 0 1 DDAF in-vitro CN1C[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)C1=O 169344665 BLFVLJGTQCIPAZ-SECBINFHSA-N 300.236 1.301 0 1 DDAF CNC(=O)c1ncc2ccc(=O)n(Cc3ccccc3)c2c1O 169710962 UYKAIICJNVAWJR-UHFFFAOYSA-N 309.325 1.510 0 1 DDAF CC(=O)Nc1ccc(S(=O)(=O)[N@]2[C@@H]3CC=CN(C)[C@@H]32)cc1 1857539007 NBCQUNUZQVYBBQ-CKEIUWERSA-N 307.375 1.193 0 1 DDAF CC(C)C1CC(CO)(CNc2nc(N)nc(Cl)c2C=O)C1 1645766 GITWOURAALWBOL-UHFFFAOYSA-N 312.801 1.981 0 1 DDAF O=C(O)C1=CCC[C@H](C(=O)O)[C@]2(C1)Oc1ccc(O)cc1C2=O 2356383981 HNBGJFRBRDXXKU-BZNIZROVSA-N 318.281 1.602 0 1 DDAF COC(=O)C1=C(O)c2ccc(Cl)cc2S(=O)(=O)N1C 6437647 MPQNKMJYFWTMOR-UHFFFAOYSA-N 303.723 1.374 0 1 DDAF CC1=N[C@]2(O)c3ccccc3C(=O)[C@]2(O)/C1=C(/O)OC(C)C 102544019 SRHWFLZFMIMNFP-OPZRYQFUSA-N 303.314 1.428 0 1 DDAF O=C(NC[C@@H]1OC[C@H](NCc2cccs2)[C@H]1O)C1CCCC1 2356288036 UQYSVUMNDUZATM-SOUVJXGZSA-N 324.446 1.272 0 1 DDAF NC(=O)C1=CC2=N[C@@H](c3ccco3)C[C@@H](C(F)(F)F)N2N1 104032905 ZYWLBNFVKDHSRX-MUWHJKNJSA-N 300.240 1.243 0 3 DDAF C[C@@H]1C(=O)N(CO)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]12 29479334 ULNZFDOUICESDB-UBHSHLNASA-N 304.346 1.194 0 1 DDAF C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H](CO)[C@@H](O)C=C12 27099032 XCMUPVIUNPZOLU-HNXVMGNBSA-N 310.434 1.472 0 1 DDAF CC(C)N1CCN(Cc2cccc3c2OCO3)C[C@@H]1CCO 22932808 JZJABVVKKRBBFY-HNNXBMFYSA-N 306.406 1.692 0 3 DDAF CCCCCC[C@H](O)[C@@H]1CC=C[C@H](O)[C@H](O)CCC(=O)O1 2356517359 HHNHCHFCIRNIDA-XGUBFFRZSA-N 300.395 1.691 0 1 DDAF C[C@H](O)C[C@@H]1C[C@H]2N[C@@H](C[C@]23C(=O)Nc2ccccc23)[C@@H]1CO 2356655188 ZPMZMDMYYCLKMQ-CMFZKHSLSA-N 316.401 1.006 0 1 DDAF CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)O 72113486 ZYRGDLBETAHISQ-HWMZRRJGSA-N 308.422 1.963 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1[C@@H]2C[C@H]3CN(C2)C[C@H]13 34008439 MRKYTIJPEALHEE-NVZXWFNYSA-N 321.808 1.611 0 1 DDAF CN(C)C(=O)N(CCCN1CCOCC1)Cc1ccc(O)cc1 40979652 ZDGDXPPHARRWGO-UHFFFAOYSA-N 321.421 1.598 0 1 DDAF COc1ccc2c(c1)O[C@H]1Oc3cc(O)cc(O)c3C(=O)[C@@]21O 238770569 HCJSOAMZXSBLRM-HOTGVXAUSA-N 316.265 1.288 0 1 DDAF C[C@@H]1CCCN1c1cccc2c1S(=O)(=O)N1CC[C@H](C1)O2 96019189 PEUOEUVJKXSKME-VXGBXAGGSA-N 308.403 1.831 0 3 DDAF Nc1ncc(-c2ccccc2)nc1C(=O)NCCN1CCCC1 473103987 NNQMYAMSQXOXEP-UHFFFAOYSA-N 311.389 1.551 0 1 DDAF CC1(C)C[C@](C)(O)C[C@H]1Nc1c(C(N)=O)cnn2cccc12 299823625 RMCFFPUQAHGNPG-MLGOLLRUSA-N 302.378 1.785 0 1 DDAF O=C1C[C@@H]([C@@H]2NNC(=S)N2)Oc2c1ccc1c2CCCC1 587531220 GRIPYODAEBEGQA-JSGCOSHPSA-N 303.387 1.208 0 1 DDAF CCOC(=O)[C@H](N=O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587386376 IROYAQCKISIMPN-DZGCQCFKSA-N 306.318 1.999 0 1 DDAF COC(=O)CC[C@H](N)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587258875 FMYFPBSGVLPEDG-VIFPVBQESA-N 302.334 1.401 0 1 DDAF CN1CCN(c2ccc3[nH]c(-c4ncc(N)cn4)nc3c2)CC1 587253030 YGDNWZKJGWQMLD-UHFFFAOYSA-N 309.377 1.354 0 1 DDAF O=C1CCc2cc(-c3ccc4c(O)nc(O)nc4n3)ccc2N1 587555662 QXBADGQWELAJFC-UHFFFAOYSA-N 308.297 1.988 0 1 DDAF Oc1cccc2c1OCC(c1nc3c(O)nc(S)nc3[nH]1)=C2 586911631 KARUMBNEAICNJT-UHFFFAOYSA-N 314.326 1.986 0 1 DDAF Nc1n[nH]c(C[C@@]2(c3ccccc3)NCCc3ccc(O)cc32)n1 963328936 JSVJOAJPSXXGEQ-SFHVURJKSA-N 321.384 1.725 0 1 DDAF CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1 13492495 RTJOOLGIXNKKBQ-UHFFFAOYSA-N 312.377 1.962 0 1 DDAF C[C@@](O)(C(=O)N1CCN(c2ccccc2)CC1)C(F)(F)F 13804063 LBPILVSVEUTBMN-CYBMUJFWSA-N 302.296 1.649 0 1 DDAF COc1cc(N(C)C)ccc1-c1nc(SCC(=O)O)n[nH]1 205430286 VISAXPVRQVHZCL-UHFFFAOYSA-N 308.363 1.723 0 1 DDAF C[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1 28231482 RJWDMIZMPFWLPF-MRVPVSSYSA-N 324.344 1.629 0 1 DDAF C[C@H](C(=O)NC1CCCCC1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 619841 DVTPMYCKKDOAJR-RKEKIRQTSA-N 316.401 1.631 0 1 DDAF O=C(O)c1ccc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1 4671369 MUEOWMYPHOFAMJ-KXNHARMFSA-N 305.286 1.202 0 1 DDAF CC(=O)c1ccc([C@H]2C[C@]34CNS(=O)(=O)[C@@H]3C[C@@H]2O4)cc1 102851151 QHMXAPWEBNYPEL-BARDWOONSA-N 307.371 1.206 0 1 DDAF Cc1ccc(C(=O)N2CCC(n3cc(CN)nn3)CC2)cc1F 20781646 MDSKUMTYUOLYAF-UHFFFAOYSA-N 317.368 1.662 0 1 DDAF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@@]1(C)C=CC(=O)C(=C)[C@H]21 14498130 CAWQZBRZFVTNGL-JRBZFYFNSA-N 302.326 1.737 0 1 DDAF biogenic O=C1C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4 13434576 KINRRIROEVZHGD-ZACQAIPSSA-N 301.342 1.223 0 1 DDAF biogenic Cn1cnc2nc(OCc3ccccc3)nc(N3CCNCC3)c21 45351117 CQLUNQZNLNUYHQ-UHFFFAOYSA-N 324.388 1.352 0 1 DDAF O=c1cc(O)c2ccc3c(c2o1)[C@@H](O)[C@@H](O)C1(CCCCC1)O3 40425092 YTBAKVBXGVJIKW-GDBMZVCRSA-N 318.325 1.988 0 1 DDAF CCCCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O 49050344 POEIOQWSDWTNMM-CABCVRRESA-N 304.390 1.736 0 1 DDAF O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCO 40379986 ABBARSYOMDAYFO-UHFFFAOYSA-N 310.309 1.766 0 1 DDAF CC(C)[C@@H]1[C@@H]2C(=O)O[C@H]1[C@@]13OCCN1C[C@@H]1CC[C@]2(O)[C@@]13C 85508583 WKNQKPAPFFKRBJ-HSGCKKNESA-N 307.390 1.003 0 1 DDAF biogenic,in-vitro CC(C)NC(=O)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21 96185081 GIWUMSYQAONWSQ-ZNMIVQPWSA-N 305.378 1.415 0 1 DDAF COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]2ON=C(c3ccc(F)cc3)[C@@H]12 653794100 NABZTOQKTDDZAX-FMCLSXCISA-N 321.304 1.527 0 1 DDAF O=c1[nH]c2ncc(Br)c(Br)c2[nH]c1=O 653866701 IDSCNJOSAYJTTO-UHFFFAOYSA-N 320.928 1.136 0 1 DDAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H](C(=O)O)NC1)CC2=O 587482915 KSLMHTRUJYFGCN-PXAZEXFGSA-N 319.357 1.885 0 1 DDAF CCOC(=O)c1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c1 587970427 HFXWFTHCBDVHCS-QWRGUYRKSA-N 318.285 1.238 0 1 DDAF Cc1c(Br)cnc2[nH]c(COCC(=O)O)nc12 587563665 WHLSVOOLMVJMQW-UHFFFAOYSA-N 300.112 1.630 0 1 DDAF Oc1cc(O)nc(SCc2nc3nc(Cl)c[nH]c-3n2)n1 586967364 YIBZTYCFLIDJJK-UHFFFAOYSA-N 310.726 1.451 0 1 DDAF O=C1CCCCN1C(=O)CCc1c(O)c2ccccc2oc1=O 1772640910 HXRMSMZBKZDHMT-UHFFFAOYSA-N 315.325 1.970 0 1 DDAF Cc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(N)=O)cc1 15934849 FSPIJWMTJVRVQG-UHFFFAOYSA-N 323.352 1.690 0 3 DDAF CCCCOC(=O)[C@@H]1C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O 169687822 YEHLRJRSMNPEDT-JQFCIGGWSA-N 317.341 1.193 0 1 DDAF O=C(O)c1cccc2c1OB(O)[C@@H](Sc1ccccn1)C2 1911580996 YWCCYMUCLLEJPU-NSHDSACASA-N 301.132 1.895 0 1 DDAF CCCCNC(=O)CCc1nnc2ccc(N3CCCC3)nn12 20530507 HYSTVGYPERMCIW-UHFFFAOYSA-N 316.409 1.573 0 1 DDAF CC1(C)CN(CCCNC(=O)CN2CCCC2=O)C(C)(C)C1 27759959 QPXLZAOPPAEAGR-UHFFFAOYSA-N 309.454 1.626 0 1 DDAF COCCNC(=O)[C@@]1(C)CCN(C(=O)c2sccc2C)C1 61925881 BONVNUNBKYOCRH-HNNXBMFYSA-N 310.419 1.671 0 3 DDAF CC1(C)O[C@H]2[C@@H]3NCc4cc5c(cc4C3=C[C@H](O)[C@H]2O1)OCO5 35812093 DOZFUOSENFJZBP-SRMUXQRQSA-N 317.341 1.165 0 1 DDAF Cn1ccc2nc(-c3cccc(CO)c3)nc(N3CCOCC3)c21 49112092 BGMKQZPGFKHBEC-UHFFFAOYSA-N 324.384 1.964 0 1 DDAF O=C(NC[C@@H]1N[C@@H](CO)[C@@H]1c1ccccc1)c1ccccc1F 95895985 QSYXNOBPTNDWJS-YESZJQIVSA-N 314.360 1.672 0 1 DDAF CCOC(=O)c1cnc(NOC)n2nc(-c3ccco3)nc12 299832527 IRZJBPUHUWWPCT-UHFFFAOYSA-N 303.278 1.534 0 1 DDAF COC(=O)[C@@H]1CCCN1Cc1nc(Cc2ccccc2F)no1 13595113 KCUJFXXHNAMQSD-ZDUSSCGKSA-N 319.336 1.937 0 3 DDAF C[C@@H](C(=O)Nc1ccccn1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169293959 ILBALVXWUVXFAY-CVNCSBKSSA-N 311.341 1.216 0 1 DDAF CC(=O)O[C@]1(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2C2=C(C)[C@@H](O)C[C@@H]21 169349967 AMRIIDXEYHLIOF-FPJZPJQNSA-N 308.374 1.977 0 1 DDAF C[C@@H]1NC(=O)NC(=O)[C@@H]1CCC(=O)N1CCc2ccccc21 208344892 DMUSCMJOUXXFRU-CMPLNLGQSA-N 301.346 1.200 0 1 DDAF CCC[C@@H]1C[C@@H](O)[C@@]2(OC(=O)c3c2cc(OC)c(OC)c3O)O1 2356334310 DGQQJNWIUCEYSV-IJJSKAQYSA-N 324.329 1.683 0 1 DDAF COc1ccc(NC(=O)CN2C(=O)CS[C@@H](C)C2=O)cc1 2711147 DUVMCXUWAGFIJI-VIFPVBQESA-N 308.359 1.124 0 3 DDAF CN1[C@H]2C[C@H](CC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H](O)C2 2356355376 UBHZPBRIHCWTHU-WRHRSQKMSA-N 303.402 1.565 0 1 DDAF COCCN1C(=O)c2ccccc2[C@@H]1C(=O)NC[C@@H]1CCCO1 4903251 YFJLZDAZLONBSW-SWLSCSKDSA-N 318.373 1.125 0 1 DDAF CC[C@@H](C)NC(=O)C1CCN(c2nc(OC)nc(OC)n2)CC1 4965348 POXKCEJAEFINQB-SNVBAGLBSA-N 323.397 1.020 0 3 DDAF C[C@@H]1CCCN(C(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)C1 103946642 RSSOOQUBILUKLO-GADBESIXSA-N 316.401 1.442 0 1 DDAF Cc1nnsc1C1=NN[C@@H]2SC(c3ccncc3)=NN12 103215571 GLWMYNAVGHDICK-NSHDSACASA-N 303.376 1.201 0 1 DDAF Cn1c(C(=O)O)c(CNCCN2CCOCC2)c2ccccc21 20379342 TZASUVYBNIOXIY-UHFFFAOYSA-N 317.389 1.298 0 1 DDAF CS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2 28823462 ZMOGYOAFHPRYMK-GHXNOFRVSA-N 303.343 1.879 0 1 DDAF CC[C@@H]1[C@@H]2[C@H](CCCN3C(=O)C=C[C@@]23O)O[C@]12C=C(C)C(=O)O2 2356571686 ZFFQWIKFNFDZTH-YBSJNODJSA-N 319.357 1.108 0 1 DDAF O=C(O)CSc1nc(SCc2ccccc2)nc(=O)[nH]1 72123436 WLBBQRPTWJEVIZ-UHFFFAOYSA-N 309.372 1.634 0 1 DDAF O=C(NC[C@@H]1CC[C@@H]2[C@@H](CN2Cc2nccs2)O1)C1CCC1 95797315 KDNNCMYFFNKLIB-BFHYXJOUSA-N 321.446 1.791 0 1 DDAF CNC[C@@H]1Oc2ccc(NC(C)=O)cc2C(=O)N(C)C[C@@H]1C 95663019 SRASVBUJXPFNRS-BONVTDFDSA-N 305.378 1.334 0 1 DDAF CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@@]1(C)O 299822884 POBDSPXBIIAMTG-MLGOLLRUSA-N 302.378 1.785 0 1 DDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(O)cc2[nH]1 586946221 UVWNUBRMMWQRAJ-UHFFFAOYSA-N 321.358 1.886 0 1 DDAF Cc1cc(C)nc(NC(=O)c2cnc3sccn3c2=O)n1 4121095 BLASLMNCJXZFBN-UHFFFAOYSA-N 301.331 1.415 0 3 DDAF Cc1ccc(NC(=O)Cn2nnnc2-c2ccccc2N)cc1 6747069 YHQWFMUZGGWLHZ-UHFFFAOYSA-N 308.345 1.869 0 1 DDAF O=c1ccc(-c2ccc(S(=O)(=O)N3CCCCC3)o2)n[nH]1 6974054 KODVAMBAIPSFNQ-UHFFFAOYSA-N 309.347 1.205 0 3 DDAF O=C(c1csc(-c2ccncc2)n1)N1C[C@@H]2CNC[C@@H](C2)C1 103257332 DMRLWLJYFOZVKC-TXEJJXNPSA-N 314.414 1.887 0 1 DDAF CC(C)C1=C[C@H]2[C@H](CC[C@]2(C)O)[C@@](O)(CS(=O)(=O)O)CC1 26831828 ATJUNJLOOOPBEA-AJNGGQMLSA-N 318.435 1.759 0 1 DDAF COc1cc(O)c2c(c1)O[C@@H](c1cc(O)ccc1O)[C@H](O)C2 2356438321 ANTRDHUEKKGVHT-ZBFHGGJFSA-N 304.298 1.849 0 1 DDAF c1ccc(CO[C@@H]2[C@@H]3OCCOC[C@@H]3O[C@@H]3OCCO[C@@H]32)cc1 2356557847 DKGXMMFABMSMNH-UTSKFRMZSA-N 322.357 1.128 0 1 DDAF CC(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H]2OC(=O)[C@@](O)(CO)[C@@H]21 2356636288 BORYDTIXUDWCMC-JYYAWHABSA-N 324.373 1.260 0 1 DDAF O=C1[C@@H]2CCC[C@H](O)[C@H]2N=C2c3[nH]c4ccccc4c3CCN12 2356766205 OTTKNTKQOGNJAK-SNPRPXQTSA-N 309.369 1.842 0 1 DDAF Cc1cc(C(=O)N2CC[C@@]2(C)C(=O)NCC(C)(C)C)nn1C 61929691 ZLJVURAYVQLYDP-INIZCTEOSA-N 306.410 1.495 0 3 DDAF COc1ccc(CN2C(N)=NC(N)=NC23CCCCC3)cc1 72105218 FKBZZNLQIZAWLZ-UHFFFAOYSA-N 301.394 1.801 0 1 DDAF CO[C@@H]1C=CC2=CCN3C[C@@H](O)c4cc5c(cc4[C@@]23C1)OCO5 15203837 VBJYPSPIKMUCLP-CDHAZOANSA-N 313.353 1.875 0 1 DDAF biogenic Nc1ccc(C[C@@H](C(=O)O)c2cn(C3CCNCC3)cn2)cn1 136724252 ZPMPWZIJWOLMHZ-CYBMUJFWSA-N 315.377 1.196 0 1 DDAF COC(=O)c1sc(N)nc1CCNC(=O)OC(C)(C)C 95605390 QZHSINYKDSMYLQ-UHFFFAOYSA-N 301.368 1.579 0 3 DDAF OC[C@@H]1[C@@H]2CO[C@@H]3[C@H]2C[C@H]1[C@@H]3n1cnc2c(Cl)ncnc21 253805272 KXQQYKVZAZPNAG-FARSXFODSA-N 306.753 1.294 0 1 DDAF CN(C)CCOc1cc(F)cc(N2C[C@H]3CNC[C@@H](C3)C2)c1 474609342 PRPCDQMJSPENKO-ZIAGYGMSSA-N 307.413 1.812 0 1 DDAF CC(C)Oc1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1 587970570 KOMPJAPRBPNEKG-CNDDSTCGSA-N 304.302 1.849 0 1 DDAF CCOc1n[nH]c(-c2nc3cc(N)ncc3[nH]2)c1Br 586979751 KNHUSSNCDXTRGR-UHFFFAOYSA-N 323.154 2.091 0 1 DDAF Cc1c(COC(=O)c2ccccc2)cnc2nc(N)nc(N)c12 3814842 GZOPYAIMWCUEBZ-UHFFFAOYSA-N 309.329 1.855 0 1 DDAF Cn1c(CN2CCCC2)nc2cc(NS(C)(=O)=O)ccc21 6083714 KAQJBSXJWYNNMR-UHFFFAOYSA-N 308.407 1.541 0 1 DDAF CCOC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1 26495542 PJKIVAVYCGRQLK-UHFFFAOYSA-N 302.333 1.479 0 1 DDAF O=C(O)c1ccccc1NC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 100628159 MNYVHCVBIOFJSG-BJDJZHNGSA-N 305.286 1.202 0 1 DDAF NC(=O)[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1 100081631 SOUYYRXENUITFU-LBPRGKRZSA-N 322.324 1.060 0 1 DDAF CCOc1ccc2n[n+]([O-])c3c(Br)cnn3c2c1 28649794 YIQYJILTJJUNKQ-UHFFFAOYSA-N 309.123 1.677 0 1 DDAF CO[C@@H]1C=CC2=CC(=O)N3CCc4cc5c(cc4[C@@]23C1)OCO5 15203860 RNCIERMYMLFYAO-FZKQIMNGSA-N 311.337 1.910 0 1 DDAF biogenic C/C(=C\C=C/C=C\[C@H](O)c1cnco1)[C@H](O)C(C)(C)C(N)=O 83924543 OBCMTGWLFRNQNW-CKVFJNAHSA-N 306.362 1.639 0 1 DDAF in-vitro CC[C@H](C)[C@H](N)C(=O)NC(=O)c1ccc2c(C)cc(=O)oc2c1 40895286 HIDFGIMYMMDNJY-VFZGTOFNSA-N 316.357 1.731 0 1 DDAF Cn1c(C/C=C\NC(=O)c2cc(Br)c[nH]2)cnc1N 238774726 DTUUHTUDYFSPQL-RQOWECAXSA-N 324.182 1.579 0 1 DDAF COC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(F)cc2[n+]1[O-] 96911109 LRNLOGSXEFGDGG-UHFFFAOYSA-N 306.171 1.051 0 1 DDAF NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccccc2)cc1 95586062 OFGWUWVOYCDDMQ-UHFFFAOYSA-N 320.374 1.624 0 1 DDAF CC1=C[C@]2(C)O[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]2N=C1 253740249 UQCHPDGGNVMHGD-LLDVTBCESA-N 310.353 1.728 0 1 DDAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2c(N)ccnc2[nH]1 587226117 VECPGIJAVMSSIS-SNVBAGLBSA-N 311.345 1.624 0 1 DDAF CO[C@@H]1C[C@H]([C@H]2CC(=O)c3cc(C)cc(N)c3O2)[C@H](OC)O1 587413616 SQQLJUKFTJHWKT-HPAJIGNASA-N 307.346 1.893 0 1 DDAF COc1ncc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(N)n1 587388322 AINQBVDCGNMNSN-LBPRGKRZSA-N 300.318 1.665 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2c(Br)ccnc2[nH]1 586890435 OKQJSYVZFPHWPT-YFKPBYRVSA-N 300.112 1.099 0 1 DDAF O=c1c(-n2ccnc2)c[nH]n1-c1cc(N2CCCCC2)ncn1 166794113 UECBGPSHIWJXPJ-UHFFFAOYSA-N 311.349 1.132 0 1 DDAF CCOc1cc2c(=O)c(C(=O)O)cn(CC)c2c2nnn(C)c12 1857606030 OOIIOAWTAGOXMQ-UHFFFAOYSA-N 316.317 1.400 0 1 DDAF CC(C)(O)C(=O)N[C@@H]1CCCN1C(=O)C=Cc1ccccc1 2356396020 YUSUBTWFELLECN-AWEZNQCLSA-N 302.374 1.535 0 1 DDAF CCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)cc1 3602510 ZGESGEQWQQQWGH-ZDUSSCGKSA-N 309.410 1.956 0 1 DDAF Nc1ccc(S(=O)(=O)Nc2nccc(-n3ccnc3)n2)cc1 1911576167 VJVJSLVVYLPIHQ-UHFFFAOYSA-N 316.346 1.045 0 1 DDAF O=C(c1noc2ncnc(N3CCOCC3)c12)N1CCCCC1 9687929 NITQCNNHKZWHCD-UHFFFAOYSA-N 317.349 1.081 0 1 DDAF CSc1ncnc2c1ncn2CCCNC[C@H]1CCCO1 61922492 GZSKSMMKBAKGNM-LLVKDONJSA-N 307.423 1.707 0 3 DDAF COC(=N)c1ccc2c(c1)[C@H](N1CCCC1=O)[C@H](O)C(C)(C)O2 27557604 XAXQYUCGGJHADC-GJZGRUSLSA-N 318.373 1.854 0 1 DDAF NC[C@H](Cc1ccccc1)Nc1ncnc2c(C(N)=O)cccc12 114347631 OQISTSSMSVJSIA-ZDUSSCGKSA-N 321.384 1.711 0 1 DDAF CN1C(=N)N[C@]23CCCN2C(=O)c2cc(Br)cn2[C@H]13 13379785 XYRKSMKGSUOJPT-CMPLNLGQSA-N 324.182 1.165 0 1 DDAF biogenic CC(C)(C)NC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(C(=O)O)on1 15672823 AKGADGHIBGXJNM-QWRGUYRKSA-N 323.393 1.446 0 1 DDAF biogenic COc1ccc(C[N+]2=C3SC=CN3C(=O)[C@H](C)C2=O)cc1 40651073 LYZGOWVKAWEYTB-JTQLQIEISA-N 303.363 1.787 0 1 DDAF O=C(Nc1cccnc1)c1[nH]c(-c2cccs2)nc(=O)c1O 473084147 FNXLGHXWYRMSSR-UHFFFAOYSA-N 314.326 1.851 0 1 DDAF COc1ccc2nc(-c3nc4c(O)nc(N)nc4[nH]3)sc2c1 587035164 MLPODDFVJVOCPU-UHFFFAOYSA-N 314.330 1.926 0 1 DDAF C[C@H](Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1)N(C)C 587192486 UPKYZMJNJWUYGV-CYBMUJFWSA-N 301.438 1.807 0 1 DDAF CCS(=O)(=O)C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587449732 RCPKMUJGYHVLQK-ABAIWWIYSA-N 310.371 1.636 0 1 DDAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2c(O)nc(N)nc2[nH]1 587070560 PTGYRLNNTIYUQD-QMMMGPOBSA-N 318.768 1.579 0 1 DDAF COC(=O)c1ccnc2[nH]c(-c3nnn(C)c3C(F)F)nc12 587128302 JCWWUWKOQIQUIP-UHFFFAOYSA-N 308.248 1.478 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CCO)nc1C)O2 587390457 HNRLSXOWRCINCH-OAHLLOKOSA-N 301.346 1.781 0 1 DDAF COc1ccc(NCc2c[nH]c3nc(N)nc(N)c23)cc1OC 13741666 WLQQRGAEXBNUEF-UHFFFAOYSA-N 314.349 1.752 0 1 DDAF CN1CCc2ccc(OCCCN3CC[C@H](O)C3)cc2C1=O 1857611022 MCTLRAJYVRLAPA-AWEZNQCLSA-N 304.390 1.150 0 1 DDAF CC(=O)NC(=Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 1857623436 XTBSKDXUPYJHPU-AWEZNQCLSA-N 302.330 1.239 0 1 DDAF CSc1cccc2c(=O)c(C(=O)NCCN(C)C)c[nH]c12 28472514 NQPIDYRNPBOJBZ-UHFFFAOYSA-N 305.403 1.541 0 1 DDAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2O 2356576091 NTOBPMDDIHKXFP-IGTXKNOZSA-N 322.445 1.901 0 1 DDAF C[C@H]1CC(=O)Cc2cc(O)cc(O)c2C(=O)O[C@@H](C)CC(=O)O1 2356842768 MXVPKZLJHGRLDD-IUCAKERBSA-N 322.313 1.480 0 1 DDAF CC(=CCC[C@@]1(C)[C@@H]([C@](C)(O)C(=O)O)C[C@H]1C(=O)O)C(=O)O 2356855051 QYTRYTIHFJMWRS-MISXLKTNSA-N 314.334 1.360 0 1 DDAF N=C(N)Nc1cccc(COC(=O)[C@@H](N)Cc2ccccc2)c1 45384586 NECWZJFOBTYPNR-HNNXBMFYSA-N 312.373 1.605 0 1 DDAF Cc1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O 96910277 KQTVCJUOCVKUGE-UHFFFAOYSA-N 316.338 1.443 0 1 DDAF COc1ccc2c(c1)[n+](=O)nc(N[C@@H]1C[C@H]3CC[C@@H]1C3)n2O 95576587 UVRLIKKSKZJHJB-HOSYDEDBSA-N 303.342 1.797 0 1 DDAF CN1C(=O)[C@@H](O)[C@H](c2ccccc2)[C@@]1(O)[C@@H](O)c1ccccc1 95099412 ALITVAWGEMGHBI-NBOOPKSLSA-N 313.353 1.025 0 1 DDAF biogenic,in-vitro O=C1c2cccnc2O[C@H](CN2CCOCC2)CN1CC1CC1 299851855 KRCJUEYOTSVMPR-CQSZACIVSA-N 317.389 1.027 0 1 DDAF CC(C)[C@](C)(O)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586887436 IBOPGMDUEQNBIS-AWEZNQCLSA-N 311.407 1.677 0 1 DDAF O=C(NCc1nc2c(O)ncnc2[nH]1)c1cc2c(s1)CCC2 587033902 CGHFURUXTFBXSU-UHFFFAOYSA-N 315.358 1.539 0 1 DDAF COC(=O)c1n[nH]cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587396882 QRCQDPZGLHVWHU-GFCCVEGCSA-N 301.302 1.793 0 1 DDAF O=c1[nH]c(-c2ccc(O)cc2)cn2c(=O)n(-c3ccccc3)nc12 1772625367 LHFKUKGBUIOAFL-UHFFFAOYSA-N 320.308 1.546 0 1 DDAF COC(=O)[C@](O)(CC(=O)Nc1ccc(OC)cc1)C(F)(F)F 5917324 BEQBAYCBALTUCI-GFCCVEGCSA-N 321.251 1.490 0 3 DDAF COc1cc2c(cc1OC)C(c1cccc(N)c1)=NNC(=O)C2 13605717 RORRIFYUKHFWBL-UHFFFAOYSA-N 311.341 1.711 0 1 DDAF CCOC(=O)[C@@H]1C(=O)c2cccc(OC)c2[C@H]2COC(=O)N12 1630935 UWYGEPYCQZYPEY-SKDRFNHKSA-N 305.286 1.317 0 1 DDAF O=C(COc1cccc2c1CCNC2=O)NC1CCCCC1 4851143 JVYANTYSEIPJHV-UHFFFAOYSA-N 302.374 1.800 0 3 DDAF C[C@H]1CCC[C@@H](C)N1CCCNC(=O)[C@@H](C)N1CCCC1=O 27748915 CNJCHSCJRZYQDB-QLFBSQMISA-N 309.454 1.767 0 1 DDAF COc1cccc(C2=NC[C@@]3(CN4CCC3CC4)NC(=O)C2)c1 101450953 CTYDDAZQQQDQKL-SFHVURJKSA-N 313.401 1.469 0 1 DDAF CC(C)[C@]12CC[C@](C)(O1)[C@@H]1CC[C@](C)(S(=O)(=O)O)[C@@H]1[C@@H]2O 26826092 PBDNFCSOADCJKH-XZBVAUNFSA-N 318.435 1.998 0 1 DDAF Cc1cccc2c1nc1n2[C@H](CNC(=O)CCC(=O)O)COC1 2356700963 OIEFITIUWDPAPU-LLVKDONJSA-N 317.345 1.397 0 1 DDAF COc1cc(OC)c2c(c1)O[C@@H]1[C@H](C2)O[C@]2(C)OC(=O)C[C@H]12 14659654 OUBYERXFSZSMFA-UHDJJACNSA-N 306.314 1.685 0 1 DDAF biogenic CCOC(=O)CN1C(=O)[C@@H]2CCCN2[C@@H](c2ccccc2)C1=O 73140959 VMDOCWQYLZNSHX-ZFWWWQNUSA-N 316.357 1.124 0 1 DDAF CCCCCC[C@@H]([C@H](C)O)n1cnc(C(=O)NC[C@@H](C)O)c1 40505712 NWOHPQOUERSWTF-IPYPFGDCSA-N 311.426 1.886 0 1 DDAF CN1C[C@@H](C(=O)NCc2ccc(F)c(F)c2F)N(C)C1=O 95565883 UPPZDUOQXRBECJ-VIFPVBQESA-N 301.268 1.086 0 1 DDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(C(=O)O)N1 587824496 BYHZPDXCMQJPPQ-INWYIAFRSA-N 318.142 1.395 0 1 DDAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2c(N)ccnc2[nH]1 587232571 ZSAUKUCJZRUGMX-MNOVXSKESA-N 317.393 1.577 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3cncc(Cl)c3[nH]2)c1 587260539 SULRCPDDXMQPEU-NSHDSACASA-N 315.764 1.953 0 1 DDAF CCCC(=O)OCSc1ccccc1C(=O)NCCC(N)=O 230508325 PLTKVINNAOZGPN-UHFFFAOYSA-N 324.402 1.685 0 1 DDAF CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C(C3CC3)C3CC3)nc21 12405427 GKLKHJBKPRFKON-UHFFFAOYSA-N 316.405 1.983 0 1 DDAF CCCCCC(=O)n1nc(O)n(-c2ccc(OC)cc2)c1=O 1648825 CRTYIWVQCGHCBH-UHFFFAOYSA-N 305.334 1.969 0 1 DDAF c1cc(-c2cnc([C@H]3COCCN3Cc3ncc[nH]3)[nH]2)ccn1 2356446503 LIDPKNNXFMMBRU-CQSZACIVSA-N 310.361 1.768 0 1 DDAF CN(C)C(=O)c1ccc(-c2cncnc2N2CCNCC2)cc1 4266646 BDMAQWDKNOAJKG-UHFFFAOYSA-N 311.389 1.255 0 1 DDAF Cc1ccc(C)c(Cn2nnc3c2nc(C)n2c(=O)[nH]nc32)c1 6746943 JLTROPNCXAJWJT-UHFFFAOYSA-N 309.333 1.136 0 1 DDAF Cc1cc(=O)[nH]c(=O)n1[C@@H]1C=C[C@H](OC(=O)c2ccccc2)C1 103300383 WUBPOBJNEUHUTE-KGLIPLIRSA-N 312.325 1.572 0 1 DDAF [O-][n+]1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)[n+]([O-])c2cc3c(cc21)CCC3 103072638 SGWSUYJRLQGVNG-ZLKJLUDKSA-N 312.373 1.591 0 1 DDAF Cc1cc(C)nc(-n2[nH]c(C)c3c(=O)nc(C(F)(F)F)nc2-3)n1 103669608 JXTCASXXQURMLR-UHFFFAOYSA-N 324.266 1.794 0 3 DDAF c1ccc([C@H](c2ccc(-c3nnn[nH]3)cc2)N2CCNCC2)cc1 22939759 CWSUNZGLCUXPNB-QGZVFWFLSA-N 320.400 1.861 0 1 DDAF CN(Cc1ccccc1)C(=O)c1csc(COCCO)n1 61929402 KLFGQHJUNLOGBK-UHFFFAOYSA-N 306.387 1.924 0 3 DDAF Cc1cc(C)nc(N2CCN(Cc3ccoc3)[C@@H](CCO)C2)n1 32576650 LIJDMJAOSWAERI-INIZCTEOSA-N 316.405 1.760 0 1 DDAF O=C(N1CCCCC1)N1CCC[C@H]1c1nnc2n1CCNC2 71985243 VGJZTKXGBGQTEI-LBPRGKRZSA-N 304.398 1.124 0 1 DDAF O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)ccc2O)[C@H]1O 14643280 OSESKHHAMHBKLE-LSDHHAIUSA-N 304.254 1.186 0 1 DDAF biogenic NC(=O)c1n[nH]c2c1CCc1cnc(Nc3ccccc3)nc1-2 49112755 ZYQXOZKYXADECC-UHFFFAOYSA-N 306.329 1.808 0 1 DDAF CC[C@H]1[C@H]2C[C@@H]3[C@@H]4Nc5ccccc5[C@@]45C[C@H]([C@@H]2[C@H]5O)N3[C@@H]1O 238765457 HIOAYNMZFIHQNS-VOVSVTHJSA-N 312.413 1.530 0 1 DDAF CCCCNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C 618014259 OOMLRHLIUPWUKA-XUJVJEKNSA-N 304.394 1.111 0 1 DDAF CCOC(=O)Cc1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12 377814336 BPLDGERCXTUSSZ-UHFFFAOYSA-N 307.717 1.489 0 1 DDAF CC1(C)C[C@@](C)(O)C[C@H]1Nc1c(C(N)=O)cnn2cccc12 299823628 RMCFFPUQAHGNPG-WBMJQRKESA-N 302.378 1.785 0 1 DDAF C[C@H]1CC(=O)N([C@H](C)C(=O)NCc2ccccc2Cl)C1=O 299869324 UKKPULCXSROOPV-VHSXEESVSA-N 308.765 1.740 0 1 DDAF COCCN1C[C@H]2CCCO[C@@H]2[C@H](N(C)Cc2ccco2)C1 299842635 HWMNRQYSFAXJDK-OIISXLGYSA-N 308.422 1.837 0 1 DDAF COc1ccc2c3c1O[C@@H]1[C@@H](O)[C@@H]4C[C@@H]4[C@H]4[C@@H](C2)N(C)CC[C@]314 299805835 NZDWKUUQWLATLC-RFSZFTQHSA-N 313.397 1.581 0 1 DDAF Cc1cc(-c2ccc3c(O)nc(O)nc3n2)c2oc(N)nc2c1 587556449 WWVFQJSPXAAYAB-UHFFFAOYSA-N 309.285 2.135 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(CC[C@@H](C(=O)O)NC1)[C@@H](C2)C3=O 587439721 MQYOGPICKNMBRF-XMZIXOGTSA-N 303.314 1.018 0 1 DDAF O=C(NCCc1nc2c(O)ncnc2[nH]1)OCc1ccccc1 587228290 MOZWRPPOHORGOC-UHFFFAOYSA-N 313.317 1.527 0 1 DDAF COc1ccc([S@@](=O)c2ccc3nc(N)nc(N)c3c2)cc1 169315059 HRAVPAAWUORHLF-JOCHJYFZSA-N 314.370 1.970 0 1 DDAF CC1=C[C@H]([C@@H]2CCCN3CCC[C@@H]3[C@]23C=C(C)C(=O)O3)OC1=O 14924865 JFUDKYMIOMYKLN-BORJPKMPSA-N 317.385 1.974 0 1 DDAF biogenic Cc1n[nH]cc1-c1nc2cnccc2c(=NC2(CO)CCC2)[nH]1 1857603722 RZIMAHVXUWVICF-UHFFFAOYSA-N 310.361 1.472 0 1 DDAF CCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2 410543 IPSAITIDPLPZLK-UHFFFAOYSA-N 321.362 1.195 0 3 DDAF COCC1=C(C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1 6664684 PFRHEIOSZIQEQY-LBPRGKRZSA-N 321.289 1.022 0 1 DDAF Cc1cccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)c2cccnc2)c1 2356286140 URHCPFIWUXHMPF-LUKYLMHMSA-N 312.369 1.398 0 1 DDAF O=C(N[C@H]1[C@H](C2CCCCC2)C[C@H](O)[C@H]1O)c1ccccn1 2356286145 UYXUWUHJWSYGHA-QCEMKRCNSA-N 304.390 1.502 0 1 DDAF CC1=[N+]2C=C(C(=O)NC[C@H](c3ccco3)N(C)C)N=C2C=CC1 100579296 JXBISIPLXDIEEN-CQSZACIVSA-O 313.381 1.685 0 1 DDAF CSc1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl 28763213 OIDOFBAMYKXFJL-UHFFFAOYSA-N 304.158 1.950 0 1 DDAF CN1CCN(CC[C@@H]2CN(C)C(=S)c3cccnc3O2)CC1 26281980 WWZOSYINDDDDHF-CYBMUJFWSA-N 320.462 1.087 0 1 DDAF CCOC(=O)C(C)(C)NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1 27990346 QKCNNDJLQYGYIQ-OLZOCXBDSA-N 314.426 1.103 0 1 DDAF COC(=O)/C=C/[C@@H](O)[C@@H]1C[C@@H](O)C[C@H]1/C=C\CCC[C@@H](C)O 29224033 XIEAZFBKNHWJIU-SYYKMDFRSA-N 312.406 1.571 0 1 DDAF C[C@H]1CN(c2nc(N)nc3c2oc2ncc(Cl)cc23)CCN1 73161360 FUBVECAYTZWRLU-ZETCQYMHSA-N 318.768 1.805 0 1 DDAF CC(=O)NCc1noc(-c2ccc(N3CCOCC3)c(F)c2)n1 73277357 IZDHXPLCGFIMAB-UHFFFAOYSA-N 320.324 1.348 0 1 DDAF CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N)cc1OCC2 144039285 DCQUTHFECVSMPM-UHFFFAOYSA-N 311.349 1.759 0 1 DDAF CO[C@@H]1C[C@](C)(NC(C)=O)[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2O1 254143441 IIDBUHOVDWBGLE-SIRPWMCASA-N 321.373 1.757 0 1 DDAF Nc1cc2[nH]c(-c3cccnc3SCC(=O)O)nc2cn1 586967591 BLPMJAKJMCCYQL-UHFFFAOYSA-N 301.331 1.779 0 1 DDAF CCS(=O)(=O)c1ccccc1-c1nc2cnnc(O)c2[nH]1 586921479 AMMLWWBKNSXSQR-UHFFFAOYSA-N 304.331 1.519 0 1 DDAF NC(=O)c1ccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2c1 587249801 NIVIUVBLNSSWMF-UHFFFAOYSA-N 310.313 1.533 0 1 DDAF Nc1ccc(C[C@@H](N)C(=O)O)cc1-c1cccc(C(=O)O)c1 1772606242 SINWEIGZUHDFFD-CQSZACIVSA-N 300.314 1.588 0 1 DDAF CCc1noc(C)c1CN1CCN([C@H]2CCCC[C@@H]2O)CC1 19224463 FBLHKXWZCYMPQY-IRXDYDNUSA-N 307.438 1.967 0 1 DDAF C=c1[nH]/c(=C/c2cc(OC)ccc2OC)c(O)c1C(=O)OCC 169722271 BUSMYMCEUQNMMX-UKTHLTGXSA-N 317.341 1.153 0 1 DDAF C[C@@H](CO)NC(=O)[C@H]1C=C2c3ccccc3CC[C@H]2N(C)C1 27886605 PPIKVIYHJQJCPE-RVSPLBMKSA-N 300.402 1.443 0 1 DDAF c1ccc([C@@H](c2ccc(-c3nnn[nH]3)cc2)N2CCNCC2)cc1 22939756 CWSUNZGLCUXPNB-KRWDZBQOSA-N 320.400 1.861 0 1 DDAF CC(=O)Oc1cc2oc(=O)ccc2cc1C[C@H](O)C(C)(C)O 14650334 OPRXCJBCJIGNPA-AWEZNQCLSA-N 306.314 1.393 0 1 DDAF biogenic Cc1ccc(S(=O)(=O)NC(=N)NCCCc2c[nH]cn2)cc1 49053283 LSZWATPWPJETFE-UHFFFAOYSA-N 321.406 1.154 0 1 DDAF CCOC(=O)CN1CCN(c2ncc(C)c(NC3CC3)n2)CC1 82203099 TYXPKVQLBIQJNT-UHFFFAOYSA-N 319.409 1.044 0 1 DDAF CCNC[C@H](O)COc1cc2c(cc1OC)C(=O)[C@@H](C)OC2 96908389 MUBCEEJEIRPQLX-PWSUYJOCSA-N 309.362 1.146 0 1 DDAF CC(=O)O[C@H]1C=C(C)C2=CC[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12 238736008 ZUUPMDVKQQZCLY-JTZPXVAJSA-N 306.358 1.753 0 1 DDAF C[C@]12C(=O)O[C@@H]3C[C@H]4[C@@H](O)CCC[C@H]4[C@@]4(CC[C@]1(O)OC4)[C@@H]32 238738918 BGJDWCQXJDACLG-JSULWRHKSA-N 308.374 1.214 0 1 DDAF COC(=O)c1ccc2c(c1)-c1nc3nc(O)nc(O)c3cc1C2 587558678 CDLMCCULOZEMKT-UHFFFAOYSA-N 309.281 1.794 0 1 DDAF CN1C(=O)C[C@H]2CN[C@]3(CCCn4nccc43)c3cccc1c32 963014752 AGWSAYYGLTWSFN-KPZWWZAWSA-N 308.385 1.974 0 1 DDAF CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc[n+]2[O-])c1 223908577 OSWYARBAOYRKBX-UHFFFAOYSA-N 316.313 1.735 0 1 DDAF Cc1c(C(=O)N2CCNCC2)[nH]c2ccc(Cl)cc2c1=O 1772627528 VLYQPKMLKKUECS-UHFFFAOYSA-N 305.765 1.535 0 1 DDAF COc1c2ccoc2c(OS(=O)(=O)O)c2oc(=O)ccc12 13322994 RGNJJNWYLODAOY-UHFFFAOYSA-N 312.255 1.729 0 1 DDAF biogenic CO[P@@]1(=O)C[C@@H](O)[C@@H](O)[C@@H](COCc2ccccc2)O1 13661068 CWJURUNBLXNGQQ-GKYBTWCOSA-N 302.263 1.163 0 3 DDAF O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(C(=O)O)c1 14946015 BOKIQWSDLBGRGI-UHFFFAOYSA-N 308.293 1.864 0 1 DDAF COc1ccc(CCN2[C@@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)cc1 169291696 TWMXGXSGGIIQDM-PIYASDGXSA-N 309.409 1.998 0 1 DDAF CC[S@@](=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26576019 UXTRGYDURMSHAK-QKVFXAPYSA-N 310.375 1.275 0 1 DDAF Nc1ncc(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)cn1 66259100 QELSBAFYIXBASM-UHFFFAOYSA-N 323.715 1.106 0 1 DDAF COc1cc(OC)nc(NC(=S)NC(=O)c2cccnc2)n1 28565185 UBOLPDKRUDBMNR-UHFFFAOYSA-N 319.346 1.016 0 1 DDAF COc1ccc(CN[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@H]2O)cc1 2356629987 XMUMESHHQBKYJA-BSDSXHPESA-N 314.385 1.458 0 1 DDAF COC(=O)c1cc(C(N)=O)nc2cc(NC(C)=O)cc(Cl)c12 73197121 FBHYAAGASAXDMD-UHFFFAOYSA-N 321.720 1.732 0 1 DDAF COC(=O)C[C@H](C(C)=O)c1cc(=O)c2c(O)cc(O)cc2o1 14691867 LUSYBMBHUGHWAK-SECBINFHSA-N 306.270 1.440 0 1 DDAF biogenic CCc1nn(CCO)c(CC)c1Oc1cccc(C(N)=O)c1 45254384 XEWDSAWGUJFCNO-UHFFFAOYSA-N 303.362 1.891 0 1 DDAF CNC(=S)Nc1ccc(OCc2nnc(S)n2C)cc1 40380052 LYFSNEMTLXXPLF-UHFFFAOYSA-N 309.420 1.599 0 1 DDAF CCOC(=O)[C@@H]1CC(C(=O)c2cc(Cl)ccc2N)=NN1C 40404452 XDEHCJPNZXIDBK-LBPRGKRZSA-N 309.753 1.728 0 1 DDAF c1cnc(N2CCN(CCc3ccc4nc[nH]c4c3)CC2)nc1 42890379 BYBGXCUBCMYKCQ-UHFFFAOYSA-N 308.389 1.718 0 1 DDAF CC[C@@H](C)[C@@H](N)C(=O)N1CC[C@H](OC(=O)c2ccccc2)C1 40499159 UVDIAQJYRUQNNE-VHDGCEQUSA-N 304.390 1.818 0 1 DDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NC1CCCC1 618015092 SUWKAQWXCBWJPT-NORZTCDRSA-N 316.405 1.253 0 1 DDAF O=C1c2ccccc2C(=O)N1Cc1ccc2c(O)nc(O)nc2n1 587557990 NUCPVHVMFKIOHC-UHFFFAOYSA-N 322.280 1.232 0 1 DDAF Cn1c(=O)c2[nH]c(C34C[C@@H]5CC3C[C@@H](C5)C4)nc2n(C)c1=O 12405349 JNILKZBFDIKTIT-QEJPHACASA-N 300.362 1.038 0 1 DDAF CC(C)(C)C(=O)NC(=S)Nc1cccc(S(N)(=O)=O)c1 169307871 HZUCRYLDSQEPQC-UHFFFAOYSA-N 315.420 1.193 0 1 DDAF Cc1cc(=O)cc2c3c1[C@H](O)[C@H]1[C@@H]3[C@]3(CC2)C(=O)O[C@@H]1C[C@@H]3C 1857563963 MRTSZHTXECODOE-SRFHNSHJSA-N 312.365 2.000 0 1 DDAF CCOC(=O)[C@H]1C(=O)N[C@@]2(C)C[C@@H]1c1cc(OC)ccc1O2 1077416 RCYWWPFQDPVVOX-AXAPSJFSSA-N 305.330 1.587 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)NC1C[C@@H]2CC[C@@H](C1)N2 101633406 OBRCTJIHUOXVQH-IUCAKERBSA-N 309.797 1.944 0 1 DDAF COC(=O)c1cccc(COC(=O)C2=CS[C@H]3CC(=O)N23)c1 27518784 OBUZLDJAARGGNT-ZDUSSCGKSA-N 319.338 1.663 0 1 DDAF COc1cc(OC)cc(-c2nc(C(=O)N(C)CCO)cs2)c1 82085654 DGJBWZQUHCNFPN-UHFFFAOYSA-N 322.386 1.892 0 1 DDAF COc1cc(O)c2c(c1O)[C@H](OC)[C@H]1C[C@](C)(O)OC[C@H]1C2=O 198950452 GNMIZFQDJYXQMB-POVIXMMNSA-N 324.329 1.351 0 1 DDAF Nc1ncc(-c2nc3cccc(Br)c3[nH]2)c(O)n1 587253159 CIFXQLDGBDYUND-UHFFFAOYSA-N 306.123 2.070 0 1 DDAF CC[C@H]1OCCC[C@@H]1c1nc2cccc(S(N)(=O)=O)c2[nH]1 586908785 DBMBHLGBROFXCQ-GXSJLCMTSA-N 309.391 1.883 0 1 DDAF O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12)Oc1ccccc1 13153521 ROUFGCVCZAEZFE-MVCJAWRNSA-N 323.348 1.645 0 1 DDAF C[C@H]1CCc2c(nc3ncnn3c2N2C[C@H](C)O[C@H](C)C2)C1 18011049 JGXWJZGRCQFLOC-SDDRHHMPSA-N 301.394 1.863 0 3 DDAF CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@@]1(C)N 203805289 CLYUZZLJBLEOOA-MLGOLLRUSA-N 301.394 1.751 0 1 DDAF CC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 26506493 GIHASMBCZZCZMC-HZMZCJTDSA-N 311.381 1.695 0 1 DDAF CC(=O)NCCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O 26023933 XTPKQEXBMHJTDF-YFBAIUBQSA-N 310.394 1.814 0 1 DDAF Cc1cccc(N2C(=O)C(Cl)=C(N3CCN[C@H](C)C3)C2=O)c1 64622513 RRLJJPHZFPEBJB-LLVKDONJSA-N 319.792 1.612 0 1 DDAF CC[C@H](C)C=CC=CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1[C@H](O)[C@@H](C)O 2356807377 WHPJBDBFBFAZQP-UVSUZTNJSA-N 322.445 1.967 0 1 DDAF CCCC[C@@H](COCCOCCOCC(=O)O)CC(=O)O 2356875263 ZNWZJFNGNUAOCJ-GFCCVEGCSA-N 306.355 1.402 0 1 DDAF O=C(NCCc1ccccc1)NC(=O)c1c(O)cccc1O 42919962 FIGUHSUFSLWPPW-UHFFFAOYSA-N 300.314 1.780 0 1 DDAF CC(=O)O[C@@H]1C/C(C)=C/CC/C(C)=C/[C@H]2OC(=O)[C@@](O)(CO)[C@@H]21 238776974 BORYDTIXUDWCMC-UYXFHMGJSA-N 324.373 1.260 0 1 DDAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2c(O)nc(O)nc2[nH]1 587069340 IWWHSNPKGPAYBW-QMMMGPOBSA-N 319.752 1.703 0 1 DDAF N=c1[nH]cc2nc(-c3cccc(-c4csc(=N)[nH]4)c3)nc-2[nH]1 587022567 ZIVHIRLMWVEMPO-UHFFFAOYSA-N 309.358 1.920 0 1 DDAF NCCOCCOCCc1nc2ccc3ncccc3c2[nH]1 587245727 DRIHROVRHSFWND-UHFFFAOYSA-N 300.362 1.646 0 1 DDAF CCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2cc(F)ccc12 587636063 YRLUZNFXZUNJSG-LBPRGKRZSA-N 304.321 1.844 0 1 DDAF OC[C@H](O)[C@@H](O)c1nc2ccc(SC(F)(F)F)cc2[nH]1 586889821 LRSXBEUYTCKVNX-DTWKUNHWSA-N 308.281 1.561 0 1 DDAF Cn1cc(NC(=O)c2cccc(-c3ccccc3)n2)c(C(N)=O)n1 1857574366 RGGAGGMXJXEHOY-UHFFFAOYSA-N 321.340 1.833 0 1 DDAF O=C(O)c1ccccc1NC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 8575662 MNYVHCVBIOFJSG-USZNOCQGSA-N 305.286 1.202 0 1 DDAF CCCn1c(=O)c2[nH]c(C3CCNCC3)nc2n(CCC)c1=O 27713846 SZFXJYHWUVQHOF-UHFFFAOYSA-N 319.409 1.173 0 1 DDAF CCS(=O)(=O)Oc1ccc(S(=O)(=O)C[C@@H]2CS2)cc1 66102358 BXWKQAHPQICDHI-JTQLQIEISA-N 322.429 1.304 0 1 DDAF CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H]2O[C@@H](c3ccccc3)O[C@@H]12 14687182 WHXVNEAEZMDWKP-QMHWVQJVSA-N 322.313 1.320 0 1 DDAF biogenic O=C1CCCCn2cc(nn2)COC[C@@H](c2ccccc2)N1 95662631 ADKDVERMLIJPFL-HNNXBMFYSA-N 300.362 1.836 0 1 DDAF CCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CC1 95895271 DBXQDVCIPBRIDR-BFYDXBDKSA-N 316.401 1.278 0 1 DDAF CN1[C@H](C(=O)NCC2CC2)C[C@@H]2Cn3c(nc4ccccc43)[C@H]21 254044294 DHKUCOPRZFQNET-KCXAZCMYSA-N 310.401 1.938 0 3 DDAF CN(C)CCOc1ccc2nc(/C=C\S(C)(=O)=O)[nH]c2c1 586928153 YJPVKMZLTJHNGC-TWGQIWQCSA-N 309.391 1.519 0 1 DDAF COc1ccc(OC)c(-c2nc3c(O)ncnc3[nH]2)c1OC 587926038 GQQKAFAQOIMNCF-UHFFFAOYSA-N 302.290 1.751 0 1 DDAF NS(=O)(=O)c1ccc(CCc2nc3ccc(O)cc3[nH]2)cc1 586929710 HOMFIZQNYSDYMP-UHFFFAOYSA-N 317.370 1.701 0 1 DDAF O=C(O)[C@H](O)c1ccccc1-c1ccc2c(O)nc(O)nc2n1 587561678 VCMSKVHJEDLNDL-LLVKDONJSA-N 313.269 1.221 0 1 DDAF O[C@H](c1nc2cnc(C(F)(F)F)[nH]c-2n1)C1CCOCC1 586912841 GXMDBCMWJLQXEC-QMMMGPOBSA-N 302.256 1.783 0 1 DDAF CCOC(=O)[C@@H]1CCOC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587410913 HFAVLEQKENDBHU-YVEFUNNKSA-N 319.357 1.881 0 1 DDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@]2(N1)C(=O)Nc1cccnc12 962897292 KBHKKXHBADINQK-MEDUHNTESA-N 313.288 1.015 0 1 DDAF Cn1ncc2c(OCCO)nc(Nc3ccc(F)c(F)c3)nc21 1772637354 PLMIUJFGMWMAPA-UHFFFAOYSA-N 321.287 1.756 0 1 DDAF Nc1nc(-c2ccc(O)cc2)cn2c(=O)n(-c3ccccc3)nc12 1772575073 MDIQQNWAXLRRDO-UHFFFAOYSA-N 319.324 1.835 0 1 DDAF CCOC(=O)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3 5905529 MVEDZDROOIFVKH-BRXULGCHSA-N 319.382 1.593 0 1 DDAF O=C1c2ccc(C(F)(F)F)cc2OCN1CCO[N+](=O)[O-] 13602199 NWFFMTYFZSAQNJ-UHFFFAOYSA-N 306.196 1.706 0 1 DDAF COC(=O)/C=C(\OC)c1c(C(=O)OC)nc2occc2c1OC 14686713 XJZTWYOCNSSOKU-CLFYSBASSA-N 321.285 1.783 0 1 DDAF biogenic,in-vitro COc1ccc(N)cc1-c1c[nH]c(=N)c(C(=O)c2cccnc2)n1 1857746415 WJYWQSXTQZIHBX-UHFFFAOYSA-N 321.340 1.773 0 1 DDAF C[C@H](NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)O 13531476 SSLGSUIQZJQFAC-LRDDRELGSA-N 312.369 1.813 0 1 DDAF COC(=O)c1cccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1 28099000 QQYOGYLHZFMAPH-YVECIDJPSA-N 319.313 1.290 0 1 DDAF Cc1c(C(=O)NCCc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] 102021824 VMOMXHJBKROJBT-UHFFFAOYSA-N 323.352 1.388 0 1 DDAF COCCN1C[C@@H]2CN(Cc3cccc(OC)c3)CCN2C1=O 2356301287 UBFZGBVYAGSOKU-HNNXBMFYSA-N 319.405 1.263 0 1 DDAF O=S1(=O)NCN(CC(F)(F)F)c2ccc(Cl)cc21 45364286 FPSBKMGBKROCSX-UHFFFAOYSA-N 300.689 1.958 0 1 DDAF CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(N)=O)cs1 82069117 KBANDDMAGJZWNR-LLVKDONJSA-N 303.387 1.532 0 1 DDAF CCOC(=O)[C@H](F)[C@H]1CCCc2nc3nc(O)nc(O)c3cc21 587368727 WBWBAERFQSOQCK-WRWORJQWSA-N 321.308 1.757 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(CCN(C)C[C@H]1CCO)[C@@H](C2)C3=O 587438386 OVRSUHCVWSVOJE-UVBSCNOISA-N 317.385 1.516 0 1 DDAF CCOC(=O)[C@@H](N=O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587386377 IROYAQCKISIMPN-HIFRSBDPSA-N 306.318 1.999 0 1 DDAF CN(C)S(=O)(=O)c1ccc2nc(C3CC4(COC4)C3)[nH]c2c1 586916372 XZCWVUSREURRCN-UHFFFAOYSA-N 321.402 1.707 0 1 DDAF FC(F)(F)c1nc(Cl)[nH]c2nc(C[C@H]3COCCO3)nc1-2 586910195 NHTBHJPJAVWTRK-YFKPBYRVSA-N 322.674 1.935 0 1 DDAF CCOC(=O)CCN1CCC2(CC1)c1nn(C)cc1CCN2C 963954270 INAGOVPJSFRFIW-UHFFFAOYSA-N 320.437 1.152 0 1 DDAF CCNC(=O)c1cc2c(N3CCOC[C@@H]3C3CC3)ccnc2[nH]1 1772598325 FISCDJNHPSVUNI-OAHLLOKOSA-N 314.389 1.928 0 1 DDAF COC(=O)/C(C)=C/[C@H](O)c1cc2ccc(OC)c(O)c2oc1=O 13337214 LOHUNZDPICOFEB-IOCXFXADSA-N 320.297 1.660 0 1 DDAF COCCCNCc1cc2cc(S(N)(=O)=O)sc2s1 2001450 GYUXCJWRETVXPT-UHFFFAOYSA-N 320.461 1.736 0 1 DDAF CC[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)N(CC)CC)C1 4149105 RZWQUATUKUIYHA-QWHCGFSZSA-N 319.471 1.200 0 1 DDAF CC(=O)[C@H]1[C@@H](c2ccc(C)o2)NC(=O)N[C@@]1(O)C(F)(F)F 4192785 NLVSWFSIJOLQHT-NGZCFLSTSA-N 306.240 1.398 0 1 DDAF COCCNS(=O)(=O)c1cc(-c2cc(C)no2)ccc1C 7005052 MFBZNISZUCZPGX-UHFFFAOYSA-N 310.375 1.883 0 1 DDAF CC(C)N[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(C2CC2)n1 2356288829 LMIVUUDFNIHRHV-FPCVCCKLSA-N 305.422 1.252 0 1 DDAF COc1ccc2c(c1)CN(C1COC1)CC[C@@H]1COC(=O)N21 2356290127 KAQPVEMAWTUWNW-GFCCVEGCSA-N 304.346 1.625 0 1 DDAF CCC(=O)NC[C@@H]1O[C@@H](Cc2cc(C(C)(C)C)on2)CC[C@H]1O 2356756390 BBZFHMKSMOAVOB-MCIONIFRSA-N 324.421 1.949 0 1 DDAF COCCN1C(=O)COCc2cc(-c3cnn(C)c3)ccc21 74375818 LNBSTBVEIXKSHD-UHFFFAOYSA-N 301.346 1.597 0 3 DDAF COC(=O)c1cnn2c1n[n+]([O-])c1ccc(-c3ccc[nH]3)cc12 71281289 VZEWGTDWPBLFEW-UHFFFAOYSA-N 309.285 1.298 0 1 DDAF Nc1ncnc2sc3c(c12)CC[C@@H](C(=O)N1CCOCC1)C3 72126090 BNYVOWLGZREVPF-SECBINFHSA-N 318.402 1.237 0 1 DDAF COc1c(O)cc(CC(=O)O)c2c1O[C@@H](C[C@H](C)O)CC2=O 299850925 DBCWVDSQDSUZCP-CBAPKCEASA-N 310.302 1.133 0 1 DDAF CCNC(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1OC 299843937 ZZMFXBNAROQIBL-UKRRQHHQSA-N 319.405 1.083 0 1 DDAF COc1nccc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c12 586962410 RJKNSEPSWUDOKL-ZCFIWIBFSA-N 318.362 1.898 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3CN[C@@H](C(=O)O)[C@H]3C1)O2 587400826 PGTGWCMWKQRQOP-FZAXRZKHSA-N 316.357 1.364 0 1 DDAF CCOC(=O)/C(=C\N(C)C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587387135 NJURBPJXVXDMJH-HMVFGEFZSA-N 318.373 1.920 0 1 DDAF Cc1cc2[nH]c([C@@H](N)Cc3cccc(C(N)=O)c3)nc2c(C)n1 587260020 MAHFFEQOEZELMM-ZDUSSCGKSA-N 309.373 1.916 0 1 DDAF CC1(C)NC(=O)c2c(Cl)cc(Nc3ccncn3)c(=O)n21 1772626952 VMPOUPXTRIFPLU-UHFFFAOYSA-N 305.725 1.471 0 1 DDAF CC[C@H](C)[C@H](NC)C(=O)N[C@@H](CCC1C=CC(N)C=C1)C(=O)O 5651420 ATAHFPOIIFBWFN-IIZVFWCOSA-N 323.437 1.040 0 1 DDAF biogenic CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(O)cc3)nc21 13821353 LBYIODVGGISNNW-UHFFFAOYSA-N 300.318 1.206 0 1 DDAF COc1cc(NCc2c[nH]c3nc(N)[nH]c(=O)c23)cc(OC)c1 13863047 QVARVZLXRYYLIY-UHFFFAOYSA-N 315.333 1.463 0 1 DDAF COc1ccc(/C=C2\N=C(N3CCC[C@@H](CO)C3)NC2=O)cc1 1649735 IUVAWDVDMAMFQQ-MLJKTZRHSA-N 315.373 1.226 0 1 DDAF CC(=O)N[C@H]1CC[C@H]([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1 101097869 SKDRZSHABLSPEY-RCXZEQIESA-N 313.417 1.215 0 1 DDAF C[C@@H](C[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C(=O)O)C(=O)O 6020945 QYGJWRUSSRDNLQ-OUJBWJOFSA-N 305.330 1.776 0 1 DDAF C[C@@H](CO)NC(=O)c1nc[nH]c1C(=O)N[C@H](C)c1ccccc1 61921613 PNKKGRVSYMOJCT-WDEREUQCSA-N 316.361 1.011 0 3 DDAF CCOC(=O)c1cnn2c1n[n+]([O-])c1ccc(OC(F)F)cc12 64448087 NMKSIOLHIVDPCY-UHFFFAOYSA-N 324.243 1.294 0 1 DDAF O=P(O)(O)[C@@H](F)c1cccc([C@H](F)P(=O)(O)O)n1 27562932 DGQXQGHJGGJPDV-RNFRBKRXSA-N 303.094 1.373 0 1 DDAF c1cnc2c(c1)nc1n2[C@H](CNCc2nccs2)COC1 2356487619 GLULCGYDXOQSBG-SNVBAGLBSA-N 301.375 1.749 0 1 DDAF O=C1N(Cc2ccccn2)C[C@@H]2CN(C3CCOCC3)CCN12 2356714974 BMMFFQLHZBSYQK-INIZCTEOSA-N 316.405 1.182 0 1 DDAF COc1cc(O)c2c(c1)C(=O)[C@@H]1C[C@](C)(O)[C@H](O)C[C@@H]1[C@H]2OC 2356722437 HHHWMYHCKIUPAR-OQOUFUESSA-N 322.357 1.423 0 1 DDAF COc1c(O)c(C)cc2oc(=N[C@@H](C)C(=O)O)c(O)c(O)c12 2356867037 VQQKBLVAWZFAHI-LURJTMIESA-N 309.274 1.240 0 1 DDAF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]1(O)CC[C@H](OC(C)=O)[C@]21C 15115688 GMUZVRWOVIOSAG-YVUHJIQUSA-N 308.374 1.977 0 1 DDAF biogenic O[C@@H]1[C@@H](CSc2ccc(C(F)(F)F)cc2)O[C@@H](O)[C@@H]1O 49015944 SMLYITFXAUMWOH-GWOFURMSSA-N 310.293 1.237 0 1 DDAF CNc1cncc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)n1 223540393 ZNJWLSBFJTVQNA-LBPRGKRZSA-N 314.345 1.773 0 1 DDAF CCCSC[C@@H]1CN(Cc2c[nH]c3c2N=CN[C@@H]3N)C[C@H]1O 261105035 HHTAGMPJXNIAEC-ZOWXZIJZSA-N 323.466 1.171 0 1 DDAF COc1ccccc1[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1O 473155169 PQHSLYFMDKGODY-HZPDHXFCSA-N 302.282 1.784 0 1 DDAF CC(C)(CO)NC(=O)c1nn(-c2ccccn2)c2c1C[C@H]1C[C@@H]21 299822851 PUDMSDVHALBQJY-GHMZBOCLSA-N 312.373 1.428 0 1 DDAF Cc1nccc2[nH]c([C@@H](C)NS(=O)(=O)c3cnn(C)c3)nc12 586939908 UARMAFQORDWRKC-SECBINFHSA-N 320.378 1.039 0 1 DDAF N[C@@H](CP(=O)(O)O)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586922026 HYMCAAUBTADMQC-REOHCLBHSA-N 313.147 1.297 0 1 DDAF Cc1nn(Cc2nc3cncnc3[nH]2)c(C)c1Br 586978719 DGIOHPQKCFRPPS-UHFFFAOYSA-N 307.155 1.977 0 1 DDAF CC(=O)N[C@H](Cc1nc2cnnc(O)c2[nH]1)c1ccc(C)cc1 587216570 FXSBOHJDAGMGKG-GFCCVEGCSA-N 311.345 1.787 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3CN[C@H](C(=O)O)[C@@H]3C1)O2 587400827 PGTGWCMWKQRQOP-JGQXCPNFSA-N 316.357 1.364 0 1 DDAF C[C@@H](c1ccccc1)n1c(=O)[nH]c2ncc(S(C)(=O)=O)nc21 114953856 HFHWCPSMUHVXBR-VIFPVBQESA-N 318.358 1.132 0 1 DDAF COCCNc1nc2nonc2nc1N(C)C[C@@H]1CCCCO1 12579910 UHOHVOQSFORCHK-JTQLQIEISA-N 322.369 1.076 0 3 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)C[C@@H]3[C@H](C[C@H](C)[C@H]12)OC(=O)[C@H]3C 15115780 VBOIEJXYHWUAHA-HYKVWFLNSA-N 310.390 1.913 0 1 DDAF biogenic COC(=O)C[C@]1(OC)OC(=O)c2nc3occc3c(OC)c21 15222326 FPEQNAFKRZGYPH-AWEZNQCLSA-N 307.258 1.369 0 1 DDAF biogenic,in-vitro COC(=O)c1cc2ccsc2n1CC(=O)NC[C@@H]1CCCO1 4435058 BZTRVBJJWJUJGM-NSHDSACASA-N 322.386 1.785 0 3 DDAF O[C@@H]1[C@H](NCC2CCCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1 2356296275 LBFBYZLLIJJZRO-QCODTGAPSA-N 307.394 1.079 0 1 DDAF COC(=O)c1ccc2c(c1)[C@H](N1CCCC1=O)[C@H](O)C(C)(C)O2 26292413 NIOZJBQWSPFQDN-GJZGRUSLSA-N 319.357 1.669 0 1 DDAF CCCC(=O)OCOC(=O)CCC(=O)OCOC(=O)CCC 28121209 BTSRBPKTANCSMJ-UHFFFAOYSA-N 318.322 1.455 0 1 DDAF O=C(O)CC[C@H]1[C@H](CCC(=O)CCCCCO)[C@@H](O)C[C@H]1O 2356640713 NZTRLIDXRKNHHR-ZQDZILKHSA-N 316.394 1.111 0 1 DDAF N[C@H](CCCCN/C=C1/N=C(c2ccccc2)OC1=O)C(=O)O 33939125 HZUNYASCTMELQZ-GMCKNXKJSA-N 317.345 1.003 0 1 DDAF COC(=O)C1=CO[C@@H](OC(C)=O)[C@@H]2[C@@H](C)C[C@@H](OC(C)=O)[C@H]12 34645159 MVLUZZJQQKGNMJ-VUOWJXOESA-N 312.318 1.167 0 1 DDAF biogenic,in-vitro CC(=O)O[C@H]1CC(C)=C2C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@H]12 238781826 SYTRJRUSWMMZLV-BFPHABIUSA-N 306.358 1.753 0 1 DDAF Nc1ncc(C(=O)N(Cc2ccccn2)Cc2ccccn2)o1 96910477 WXOMEVOWFBLSOL-UHFFFAOYSA-N 309.329 1.889 0 1 DDAF COc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(OC)n1 587559307 XFMVTTAOFPIDCC-UHFFFAOYSA-N 300.274 1.515 0 1 DDAF CC[C@@H]1OCCC[C@H]1c1nc2cccc(S(N)(=O)=O)c2[nH]1 586908786 DBMBHLGBROFXCQ-KOLCDFICSA-N 309.391 1.883 0 1 DDAF C[C@H](CCC(=O)O)Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587962143 AMVKZVJBANOYBT-MRVPVSSYSA-N 312.347 1.853 0 1 DDAF O=c1[nH]c(CN2CCCC2)nc2cc(-c3cn[nH]c3)sc12 1772581201 OFPLMRKDJFHRSH-UHFFFAOYSA-N 301.375 1.971 0 1 DDAF CNC(=O)CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13725612 VAWHEDDALHIZQT-UHFFFAOYSA-N 300.318 1.309 0 1 DDAF O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(F)c(O)c2)[n+]([O-])c1 1857644622 KTYGHFYWKXUNAN-LLVKDONJSA-N 320.276 1.149 0 1 DDAF C[C@@H](C[C@@H](C)C(=O)O)C(=O)N1c2ccccc2C[C@@H]1C(=O)O 6020928 QYGJWRUSSRDNLQ-OPQQBVKSSA-N 305.330 1.776 0 1 DDAF CCCCC[C@@H](C)CNC(P(=O)(O)O)P(=O)(O)O 58581360 TUNPACFTAZEZHX-MRVPVSSYSA-N 303.232 1.431 0 1 DDAF CN1CCC[C@@H](NC(=O)c2ccc(O)c3nc(C4CC4)[nH]c23)C1 118660788 NUIBNWKZKSUNBU-LLVKDONJSA-N 314.389 1.970 0 1 DDAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2CCCO 2356356010 XTOTXDAATMTCJJ-UTSRQLRFSA-N 313.397 1.932 0 1 DDAF C[C@@H]1CCC(=O)[C@H]2CC(=O)c3c(cc(O)cc3O2)CC(=O)O1 2356636355 FVRXJARCVLXBHQ-AMIZOPFISA-N 304.298 1.563 0 1 DDAF Oc1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H]2O 14436063 OIDNVHGBTSUBEW-AEGPPILISA-N 306.270 1.037 0 1 DDAF biogenic CC(C)n1c(=O)n(C(=O)NC2CCNCC2)c2ccccc21 42989375 OWEWFDNCELMTSK-UHFFFAOYSA-N 302.378 1.694 0 1 DDAF NC(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccncc1 199225670 OWQLNXGPJOCCMI-UHFFFAOYSA-N 306.325 1.989 0 3 DDAF Nc1ccccc1C(=O)c1cn(-c2cccc(C(=O)O)c2)nn1 96270219 QFESNBYRDVXRQG-UHFFFAOYSA-N 308.297 1.779 0 1 DDAF CC(=O)N1CCCN(CCC(=O)NC2CCCCCC2)CC1 96271326 BHOUSXAMTQTPKV-UHFFFAOYSA-N 309.454 1.770 0 1 DDAF CN(C[C@@H]1N[C@H](CO)[C@H]1c1ccccc1)C(=O)c1ccccn1 95895552 XWYCDISFDFLZNL-BBWFWOEESA-N 311.385 1.270 0 1 DDAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2c(O)nc(N)nc2[nH]1 587040739 BDJAPDJKDYCJPL-LURJTMIESA-N 322.394 1.261 0 1 DDAF CCOC(=O)[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C[C@H]1C 587559779 NVLRNRSOVHCBOF-VXNVDRBHSA-N 303.318 1.350 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3c(OC)cccc3[nH]2)n(C)c1 586947653 YHTUCCFEFVSNDJ-UHFFFAOYSA-N 320.374 1.485 0 1 DDAF CCCCNc1[nH]c(=N)nc(OC)c1I 1857581394 GLILNGCEUHCDGS-UHFFFAOYSA-N 322.150 1.714 0 1 DDAF CCc1nc(NN2C(=O)C=C(C)C2=O)ncc1C(=O)OC1CC1 13818199 DJHWYJQAEJCMGY-UHFFFAOYSA-N 316.317 1.000 0 1 DDAF COCCCc1cc2c([nH]c(=O)n2Cc2ccccc2)c(N)n1 169329890 LXXIWQGJKDPNKC-UHFFFAOYSA-N 312.373 1.934 0 1 DDAF C[C@H]1C(=O)[C@@]23CCN4CC[C@H]1[C@@](O)([C@@H](C)Nc1ccccc12)[C@H]43 2356462563 XJXBQYLDUJJOBY-FWRIOBLSSA-N 312.413 1.783 0 1 DDAF O=c1cccccc1N1CCN(C[C@@H](O)c2ccccc2)CC1 29569180 HYTFJYKCKOAAEV-LJQANCHMSA-N 310.397 1.902 0 1 DDAF COC(=O)c1ccc2c(c1)NC(=O)[C@@H](N1CCOCC1)S2 20665381 NEMXFARBHTWPOE-ZDUSSCGKSA-N 308.359 1.176 0 3 DDAF C[C@@H]1CC[C@H](O)CCC(=O)O[C@H](C)CC[C@H](O)C=CC(=O)O1 2356560450 SLMOZXAOZSMPIZ-MQYQWHSLSA-N 314.378 1.482 0 1 DDAF CCC(=O)OC(C(=O)OC[C@@H]1CCN2CC[C@H](O)[C@@H]12)=C(C)C 2356676172 NMRSHEVQVPUILM-SGMGOOAPSA-N 311.378 1.232 0 1 DDAF CN(C)[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(C(C)(C)C)n1 2356702951 DLNCFPAHZPKBJE-XQLPTFJDSA-N 307.438 1.236 0 1 DDAF C[C@H]1CC[C@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](C)CC[C@@H]3O)[C@@H]12 2356767488 CPNJJSKYGOUCLT-NUMZXICSSA-N 312.362 1.876 0 1 DDAF CCCCN1C[C@H](CO)Oc2cccc(F)c2S1(=O)=O 61931178 UPXVGQPDGOIDHT-SNVBAGLBSA-N 303.355 1.370 0 3 DDAF CC[C@@]1(c2ccc(OC)c(OC)c2)CCN2C(=O)[C@H](O)C[C@H]21 31898254 BPMXUPJHEBLWAB-PVUWLOKVSA-N 305.374 1.717 0 1 DDAF O=C(Nc1ccccc1)N1CCn2c(nnc2[C@H]2CCCN2)C1 71985322 YUVJMAALWYUKRH-CYBMUJFWSA-N 312.377 1.750 0 1 DDAF NC[C@H](NO)c1c[nH]c2ccc(I)cc12 71295346 XLXHGSUZBSJJAC-JTQLQIEISA-N 317.130 1.751 0 1 DDAF NC[C@H]1CN(c2c(-c3ccsc3)cnc3n[nH]cc23)CCO1 43059184 UMBDBYNAFQJLCQ-NSHDSACASA-N 315.402 1.850 0 1 DDAF COC[C@@H](NC(C)=O)C(=O)NCc1ccc(C(F)(F)F)cc1 45291392 BLWAPWRPBCSDBN-GFCCVEGCSA-N 318.295 1.473 0 1 DDAF O=C1CC[C@@H](N2Cc3c(cccc3C(F)(F)F)C2=O)C(=O)N1 95580962 DSKWUVAGRHBPHR-SNVBAGLBSA-N 312.247 1.466 0 1 DDAF CC(C)NS(=O)(=O)c1ccc(OC/C(=C\F)CN)cc1 205705757 PBHHQZSGADNWMY-XFFZJAGNSA-N 302.371 1.564 0 1 DDAF Nc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1 1857606333 USBWTMHHGYJVJX-UHFFFAOYSA-N 318.340 1.712 0 1 DDAF O=C1COC2(CCN([C@@H]3CCc4ccccc4C3)CC2)CN1 27990898 DTPAHFIZUZWUBR-MRXNPFEDSA-N 300.402 1.525 0 1 DDAF C=CC(=O)OC[C@@H](C)OC[C@H](C)OC[C@@H](C)OC(=O)C=C 4528823 LJRSZGKUUZPHEB-YNEHKIRRSA-N 300.351 1.644 0 1 DDAF O=C1N[C@H](Cc2ccccc2)[C@@H](O)[C@H](O)C23CCC(CC2)N13 6580676 ADLGOPUKTLNJAY-QJNCVLDKSA-N 302.374 1.040 0 1 DDAF CN1CCN(C(=O)c2c[nH]c3cc(Cl)c(F)cc3c2=O)CC1 26751851 PRUKFJPKSVLLFB-UHFFFAOYSA-N 323.755 1.708 0 1 DDAF CCCCNCCNS(=O)(=O)c1cccc2cnccc12 27557644 NDJQUUNXWKRXTH-UHFFFAOYSA-N 307.419 1.903 0 1 DDAF N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1 8300240 UIUSGARGNCJBSR-KWQFWETISA-N 324.178 1.333 0 1 DDAF biogenic Cn1ncc2c1C[C@H](O)OC21CCN(Cc2ccccc2)CC1 72118281 AZBFJLCVJPZKCA-QGZVFWFLSA-N 313.401 1.803 0 1 DDAF CN1CCN(c2ncnc3ccc(-c4cnn(C)c4)cc23)CC1 32582145 WHZVPATVISQWQD-UHFFFAOYSA-N 308.389 1.782 0 1 DDAF Cc1cc(C)n(C(=O)CCNc2ccc(S(N)(=O)=O)cc2)n1 219082714 SQGUOOCGLKRFBU-UHFFFAOYSA-N 322.390 1.290 0 1 DDAF in-vitro COc1cc(O)c2c(=O)cc([C@@]3(O)C=C[C@@H](O)CC3)oc2c1 14680808 RJXOSQLCSZVLMS-JDNHERCYSA-N 304.298 1.406 0 1 DDAF biogenic COCCOc1nc(N)c2nc(N)n(Cc3ccccc3)c2n1 40763239 LCRBMFXDUAURGO-UHFFFAOYSA-N 314.349 1.064 0 1 DDAF Cc1occc1C(=O)N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O 45349047 IBXZTXVMQARJHH-CYBMUJFWSA-N 313.313 1.890 0 1 DDAF in-vitro CN1CCC2=C[C@@H](O)C[C@H](c3cc4c(cc3C(=O)O)OCO4)[C@H]21 238739558 AOQKBSQBUASZKT-SIVJFFJCSA-N 317.341 1.592 0 1 DDAF CO[C@@H]1C[C@](C)(NC(C)=O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O1 254143439 IIDBUHOVDWBGLE-JJTUDDRGSA-N 321.373 1.757 0 1 DDAF O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(O)ccc1-2 653634137 RZSBBIABUJRCNZ-ZDUSSCGKSA-N 314.341 1.730 0 1 DDAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2c(N)ncnc2[nH]1 586882435 SXUYDMMWTJWDIP-UHFFFAOYSA-N 309.329 1.864 0 1 DDAF O=C1COc2cc3[nH]c([C@@H](O)C4CCOCC4)nc3cc2N1 586917282 RYWALHKPKFYIQB-AWEZNQCLSA-N 303.318 1.354 0 1 DDAF NS(=O)(=O)c1cccc2nc(-c3cnc(Cl)s3)[nH]c12 587023690 UDGBGVIIPWNWPJ-UHFFFAOYSA-N 314.779 1.987 0 1 DDAF COc1cc2nc(-c3cc(S(N)(=O)=O)c[nH]3)[nH]c2cc1OC 586930769 XUEZCWJAIBFDEG-UHFFFAOYSA-N 322.346 1.223 0 1 DDAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(C(=O)OC)c(OC)c2[nH]1 587235914 SGLUISYREUCRKE-IUCAKERBSA-N 303.318 1.208 0 1 DDAF C=CC(=O)N1CCC[C@@H](n2nc(C3CC3)c3c(N)ncnc32)C1 1772643302 MOLYQESFEXWLIR-LLVKDONJSA-N 312.377 1.635 0 1 DDAF OC[C@H]1[C@@H]2C[C@@H]3[C@H]1CO[C@H]3[C@H]2n1cnc2c(Cl)ncnc21 169344671 KXQQYKVZAZPNAG-KSNKSXCASA-N 306.753 1.294 0 1 DDAF CCN1CCc2nc3sc4c(=O)[nH]c(=O)[nH]c4c3cc2C1 377741 AKJZLLADAWGLIW-UHFFFAOYSA-N 302.359 1.204 0 1 DDAF Cc1cc(NC(=O)NC(=O)c2nnc(-c3ccccc3)o2)no1 1491965 KFFHJYKDAPBPKH-UHFFFAOYSA-N 313.273 1.995 0 1 DDAF O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)NCc1ccc(Cl)cc1 7991384 QGKIVHLGDKAKBZ-YVECIDJPSA-N 307.733 1.610 0 1 DDAF O=C(Cn1ncc2c3ccccc3nc-2c1O)N1CCOCC1 101792186 UBBADXOCPIOZPD-UHFFFAOYSA-N 312.329 1.101 0 1 DDAF O=C1C[C@H](c2ccccc2Cl)C(=O)N1CN1CCOCC1 103155729 ONFDZVYCNDNLQY-GFCCVEGCSA-N 308.765 1.472 0 1 DDAF N[C@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1C(=O)N1CCCC1 28955052 ZEWAIPRWPQISNU-DOMZBBRYSA-N 309.360 1.346 0 1 DDAF O[C@@H]1CC(CNCC2CCCC2)(COc2cnccn2)C[C@H]1O 2356761161 MAMOWRBBEXGPFO-HUUCEWRRSA-N 321.421 1.137 0 1 DDAF CC(C)n1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O 38143444 XHJPQLQRWGQYKC-UHFFFAOYSA-N 313.386 1.937 0 1 DDAF Cc1ccc([C@@H]2CNN=C2S(=O)(=O)CC2=NCCS2)cc1 72118586 ZTBOVHUAFUXMDK-LBPRGKRZSA-N 323.443 1.555 0 1 DDAF COc1cc2c(cc1O)CCN1CCC3=CC(=O)[C@@H](OC)C[C@@]321 15204039 PMTDHONGUOPCID-ZWKOTPCHSA-N 315.369 1.772 0 1 DDAF biogenic O=C(NCCOCc1ccccc1)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O 195409736 MAWDMRLVNVNITK-LVQVYYBASA-N 315.369 1.842 0 1 DDAF Nc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1 84632372 ADYNECCIEYQKPA-UHFFFAOYSA-N 324.266 1.351 0 1 DDAF COc1cccc(Oc2ccc3c(c2)C[C@H](N)c2n[nH]c(=O)n2-3)c1 147991008 VCBLZTXGJOQIDA-AWEZNQCLSA-N 324.340 1.917 0 1 DDAF OC[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H]1O 95560965 HEZSVPHGCKGADN-QBPKDAKJSA-N 302.326 1.171 0 1 DDAF O=C(N1CCCO1)[C@@]12CCO[C@@H]1CCN(Cc1cccs1)C2 96064877 DOXHIOCAVDYFBC-GDBMZVCRSA-N 322.430 1.893 0 1 DDAF CC(C)CN(C)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C 618012948 JHQVQBLAUSHQND-HEHGZKQESA-N 318.421 1.309 0 1 DDAF COc1ccc(CN2C[C@H]3OCCN(CCN(C)C)[C@@H]3C2)cc1 299843119 MNEKLAOOCUFVTC-QZTJIDSGSA-N 319.449 1.142 0 1 DDAF O=C(NCCc1nc2cnnc(O)c2[nH]1)OCc1ccccc1 587227851 APMPCHJKKOFJCR-UHFFFAOYSA-N 313.317 1.527 0 1 DDAF COc1cc2c3c(c1)O[C@H](CNC(=O)C1CCC1)[C@@H](C2)C3=O 587431830 HPKWMFYYVNHMDY-TZMCWYRMSA-N 301.342 1.728 0 1 DDAF CC(C)(CO)[C@@H](O)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586900885 KZFGHAQRWPFQOS-JTQLQIEISA-N 300.261 1.936 0 1 DDAF C[C@@H](O)c1ncc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)s1 587022145 OBQGIALIGXHLSK-SSDOTTSWSA-N 313.346 1.715 0 1 DDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](O)CO)N1 587824381 BKIRSHJADAPKHY-PUQNFTFYSA-N 304.159 1.517 0 1 DDAF COc1cc2c(cc1OC)C(=O)N/C(=C\SCC(=O)O)N2 957853823 RSHNFBDAPVEXQJ-WZUFQYTHSA-N 310.331 1.476 0 1 DDAF O=C(CCc1ccc(C(F)(F)F)cc1)N1C[C@H](O)[C@@H](O)C1 1772572110 PBFAYMUKPKLRMO-RYUDHWBXSA-N 303.280 1.202 0 1 DDAF O=C(O)c1cn(C2CC2)c2ccc(N3CCNCC3)cc2c1=O 1772598453 IDLNXUNIFHVOJG-UHFFFAOYSA-N 313.357 1.444 0 1 DDAF CCCn1c(=O)c2[nH]c(-c3cccnc3)nc2n(CCC)c1=O 13821371 OLTGZKBENYFNAC-UHFFFAOYSA-N 313.361 1.768 0 1 DDAF COC(=O)[C@@H](Cn1ccn(C)c1=S)NC(=O)OC(C)(C)C 169347262 ODWLQHFBKWLCOT-SECBINFHSA-N 315.395 1.622 0 1 DDAF CN1C=CN(CCN(C)S(=O)(=O)C(F)(F)F)/C1=C/N=O 209123122 UPSCYGUMBVFCGU-BQYQJAHWSA-N 314.289 1.052 0 1 DDAF COCC(=O)N1CCC2(CC1)CCN(c1ccccn1)CC2 3955920 UOVOZSSTVPUKPN-UHFFFAOYSA-N 303.406 1.937 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@@H](C)N3C=O)C(=O)O1 3965103 NZNUXWWCQCTZIK-YGRLFVJLSA-N 317.345 1.055 0 1 DDAF CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C)c2n1 4238277 BTMMETYTWLLSPR-UHFFFAOYSA-N 309.373 1.941 0 1 DDAF NCCCC[C@H](N)CC(=O)N[C@H](CC(=O)O)Cc1ccccc1 28711770 IMZZTSJHWFXEQF-GJZGRUSLSA-N 321.421 1.035 0 1 DDAF CC(C)(C)N1C[C@@H](Cn2cnc3ccncc3c2=O)CC1=O 32533123 XOFXDLWFCLYIAG-LLVKDONJSA-N 300.362 1.439 0 1 DDAF O=C(NOC[C@@H](O)CN1CCCCC1)c1nc2ccccc2o1 43076272 GCCSLRVRBWBWDO-LBPRGKRZSA-N 319.361 1.336 0 1 DDAF O=C([C@H]1Cc2c(sc3ccccc23)CN1)N1CCOCC1 40479472 QEALUIXWLNYYCK-CYBMUJFWSA-N 302.399 1.774 0 1 DDAF CN1CCO[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc(c5[C@@H]42)C[C@@H]13 49036722 OJFSPPAOLNIANA-NQZOLGFYSA-N 301.342 1.225 0 1 DDAF CC1(C)OC(=O)c2c1ccn(C[C@H](O)CN1CCCCC1)c2=O 84710114 RYURTUAFIKLRNB-GFCCVEGCSA-N 320.389 1.101 0 1 DDAF NC[C@@H]1CN(c2c(-c3ccsc3)cnc3n[nH]cc23)CCO1 43059182 UMBDBYNAFQJLCQ-LLVKDONJSA-N 315.402 1.850 0 1 DDAF CC(=O)N(C)C[C@@H]1Oc2ccccc2CC(=O)N(C)C[C@H]1C 95660936 AXWVSLBGRBZYSD-WBMJQRKESA-N 304.390 1.563 0 1 DDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N(C)CC1CC1 618014348 VGEPYBBUFFXAHH-RBOXIYTFSA-N 316.405 1.063 0 1 DDAF O=[S@@](Cc1nc2cnc(C(F)(F)F)[nH]c-2n1)CC1CC1 586958429 GBKKNTGNIYUKNI-HXUWFJFHSA-N 304.297 1.982 0 1 DDAF OC[C@H](O)[C@@H](O)c1nc2cc(Cl)cc(Br)c2[nH]1 586891957 ROYGYPHHYDIJCT-IONNQARKSA-N 321.558 1.365 0 1 DDAF CC[n+]1cc(C(=O)NC)cc2c(OC(=O)N(C)C)cccc21 1857538650 XGKVMUUOYBZEKD-UHFFFAOYSA-O 302.354 1.567 0 1 DDAF CC(C)C(=O)NCc1ccc(-c2c[nH]cc(C(=O)O)c2=N)o1 1857572386 AZJNAMDMMVLNLP-UHFFFAOYSA-N 303.318 1.725 0 1 DDAF Cc1c(C[C@@H](C)O)c(=O)oc2cc(O[C@H](C)C(=O)O)ccc12 2481322 TWAZIGQBBMCLCX-PSASIEDQSA-N 306.314 1.877 0 1 DDAF O=C(CCn1c(=O)[nH]c2ccsc2c1=O)Nc1nccs1 2601736 VQPZKIUOCXLEME-UHFFFAOYSA-N 322.371 1.237 0 1 DDAF CCOCCN1CCC=C([C@@H]2c3nc[nH]c3CCN2C(C)=O)C1 65457876 WNCOQJLPVIUWOW-QGZVFWFLSA-N 318.421 1.524 0 1 DDAF CCC[S@@](=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26576265 ALWMLTKBLUFEAH-XMHCIUCPSA-N 324.402 1.666 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)C(C)=CCC2=C(CO)C(=O)O[C@H]2C=C1C 2356495515 UNANNKAWBHGWLX-XHSDSOJGSA-N 322.357 1.180 0 1 DDAF CC(=O)OCCC(=O)[C@@H]1[C@@H]2CC[C@H](C)[C@H](O)[C@H]2C=C[C@@]1(C)O 2356800640 QFCMNBMDGYCRSX-CBPWMSASSA-N 310.390 1.469 0 1 DDAF CC(=O)N1CCN(C(=O)c2ccc(O)c(C(C)(C)C)c2)CC1 64491918 PMMFXUPCFPOBRE-UHFFFAOYSA-N 304.390 1.994 0 1 DDAF CC(=O)N(C)C[C@H]1Oc2ccc(N)cc2C(=O)N(C)C[C@H]1C 95662805 XTEDBOWACWCNQE-MEBBXXQBSA-N 305.378 1.216 0 1 DDAF CC(=O)N[C@H]1CC[C@H]([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1 253660839 SKDRZSHABLSPEY-PSWFKFNGSA-N 313.417 1.215 0 1 DDAF O=C1NN(c2ncnc3sccc23)C(=O)[C@H]2CCCC[C@H]12 618013029 BIIKOVMRRHXHDO-IUCAKERBSA-N 302.359 1.876 0 1 DDAF CC1(C)OC(=O)C[C@H]1c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586910363 OQWHHFYLHOTQKF-QMMMGPOBSA-N 310.331 1.619 0 1 DDAF Cc1cc(-c2cc(C(=O)N(C)[C@@H]3CCN(C#N)C3)on2)ccn1 1857604298 GABWQTLYSDVEKK-CYBMUJFWSA-N 311.345 1.672 0 1 DDAF CC(=O)[C@H]1[C@H](c2ccc(C)o2)NC(=O)N[C@@]1(O)C(F)(F)F 4192787 NLVSWFSIJOLQHT-QXEWZRGKSA-N 306.240 1.398 0 1 DDAF C=CCO[C@@H]1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]2C1 6614011 YDQOOGCTBMLUEA-BZUAXINKSA-N 314.385 1.290 0 1 DDAF biogenic CC(C)(C)OC(=O)NCc1nc2cccc3c(=O)[nH][nH]c(n1)c23 59281528 LUXCCQGRBOTZCH-UHFFFAOYSA-N 315.333 1.824 0 1 DDAF CN1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1=O)OCO3 29489572 BMNQJDUKSIYBHD-UHFFFAOYSA-N 309.325 1.764 0 1 DDAF O=C1O[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 2356661791 PPXPQOAPBXXNGH-JKSUJKDBSA-N 311.337 1.588 0 1 DDAF C[C@@H]1[C@@H]2[C@@H](O)C[C@@]34C=C[C@@](CO)(CC[C@@H]3[C@@]23CC[C@@]1(O)OC3)C4 2356807845 YFHGZXMSBKPCBL-DMMYTCMUSA-N 320.429 1.837 0 1 DDAF COc1ccc2ccc(=O)oc2c1C[C@@H](OC=O)C(C)(C)O 13334681 MOZZYMSFJXKGGA-CYBMUJFWSA-N 306.314 1.657 0 1 DDAF biogenic O=C1c2c(O)cc(O)cc2O[C@@H]2COc3c(O)cccc3[C@]12O 13404475 TVQJMSRBMUCDHT-MLGOLLRUSA-N 316.265 1.027 0 1 DDAF biogenic CCOc1ccc(CCCON2C(=N)N=C(N)NC2(C)C)cc1 45195564 YQFPTGYJYMMUBR-UHFFFAOYSA-N 319.409 1.840 0 1 DDAF O=C1c2cc(F)cc3cnn(c23)CCN1[C@H]1CN2CCC1CC2 149053911 WLINCFBAKQHMPZ-HNNXBMFYSA-N 314.364 1.725 0 1 DDAF CC(=O)OC[C@@H]1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@@]13O[C@H]32 95918647 JWXMBTIDQWEEBE-JNWUPXLASA-N 304.342 1.810 0 1 DDAF biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CC[C@@H]3N)[nH]c2c1 587246015 BASRPJJBGRKFJK-RYUDHWBXSA-N 322.434 1.798 0 1 DDAF COC(=O)[C@H]1SCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587451947 LRWQTAFXUQLIPF-HQQWDMGQSA-N 320.366 1.860 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(CC[C@H](C(=O)O)NC1)[C@@H](C2)C3=O 587439715 MQYOGPICKNMBRF-LYOVBCGYSA-N 303.314 1.018 0 1 DDAF CCS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 1772624095 QKRVRGHJGFIDQA-PHIMTYICSA-N 308.407 1.607 0 1 DDAF O=C(CN1CCc2ccccc2C1)Nc1cccc2c1CNC2=O 13588316 PQOODJIIJNEZBS-UHFFFAOYSA-N 321.380 1.927 0 1 DDAF C/C=C\C(C)=C/[C@H](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1 5409556 ATUBIBZJAGAIBW-LXDPQQPTSA-N 307.390 1.908 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](N)[C@@H]3C)cc21 27422582 AZEFBYIZWQIOGR-QPUJVOFHSA-N 319.336 1.395 0 1 DDAF CCCCN1C(=O)NC(=O)[C@@H](C(=O)c2ccc(O)cc2)C1=O 103235977 FYDWWAWYFVUTFO-LLVKDONJSA-N 304.302 1.070 0 1 DDAF CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@H](O)c3ccncc3)[C@H]2O1 26287957 IZVIHJDSKWOJIE-DRCTWCGVSA-N 318.329 1.272 0 1 DDAF Cc1ccc(C)n1Nc1ccc(N(C[C@@H](C)O)C[C@@H](C)O)nn1 26023605 DPBXZNPLQFTEPM-ZIAGYGMSSA-N 319.409 1.338 0 1 DDAF CCOC(=O)[C@]1(O)C[C@H](OSC)[C@@H]2OC(C)(C)O[C@@H]2C1 2356620728 DBCXYJMSCSFPCV-BSTOTGJRSA-N 306.380 1.258 0 1 DDAF CC(=O)OCCC(=O)[C@@H]1[C@@H]2CC[C@H](CO)C[C@H]2C=C[C@@]1(C)O 2356851818 QKFGCQVQSIROLT-BBOXDSQKSA-N 310.390 1.471 0 1 DDAF C[C@H](C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CC[C@@H](F)C1 35087385 ZFNDDTOHDPHZON-AUEIAKAOSA-N 310.413 1.475 0 1 DDAF CNCc1ccc(-n2cc3c(OC)ccc(C(N)=O)c3n2)cc1 45393851 RLOFHAKUFMEBTC-UHFFFAOYSA-N 310.357 1.852 0 1 DDAF CC1(C)OC(=O)C(c2nc3ccnc(Br)c3[nH]2)=C1N 587255367 MFMJSTMBIYXCPU-UHFFFAOYSA-N 323.150 1.726 0 1 DDAF OC1(c2nc3cc(-n4cccn4)c(F)cc3[nH]2)CCOCC1 586913146 ISYPVQRSISCXFF-UHFFFAOYSA-N 302.309 1.886 0 1 DDAF COc1ccc(OC)c(-c2nc3cnnc(O)c3[nH]2)c1OC 587927864 VHMZBDHASYMUTH-UHFFFAOYSA-N 302.290 1.751 0 1 DDAF NC(=O)c1cccc2nc(CCNC(=O)Cc3ccccc3)[nH]c12 587227943 BPLVCMXCWSYTBX-UHFFFAOYSA-N 322.368 1.563 0 1 DDAF COC(=O)c1cc2nc([C@H](N)Cc3cscn3)[nH]c2cn1 587029030 DTMWKKIQCSFWGY-MRVPVSSYSA-N 303.347 1.444 0 1 DDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(N)c(N)cc2[nH]1 587257068 YNLMAXMDWLIWSI-MRVPVSSYSA-N 305.382 1.329 0 1 DDAF Cc1ccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2n1 587204312 PEPCLVCDWCRSSS-LLVKDONJSA-N 303.366 1.345 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1 586891431 QKRGBSXPOZPRIX-MRVPVSSYSA-N 304.281 1.266 0 1 DDAF COC(=O)c1ccc2nc(C[C@H]3COCCO3)[nH]c2c1OC 586911410 XVHZROJUDZGCBA-VIFPVBQESA-N 306.318 1.316 0 1 DDAF CN1CCC(SC(=S)NCCCC[S@@](C)=O)CC1 1857621395 LLVLFRDNRZSECR-GOSISDBHSA-N 308.538 1.847 0 1 DDAF Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CC2)n1 1857542014 ILALNWYMYDFPFR-UHFFFAOYSA-N 323.360 1.819 0 1 DDAF Cn1cc(-c2c[nH]c(=N)c(-c3ccc4c(c3)CCNC4=O)n2)cn1 1857615131 ZSGLXPHHNBIVAJ-UHFFFAOYSA-N 320.356 1.243 0 1 DDAF NC12CC3C[C@@](CO[N+](=O)[O-])(C1)C[C@@](CO[N+](=O)[O-])(C3)C2 1857649133 PHNDBLVSIRMDAO-YECOWLKZSA-N 301.299 1.071 0 1 DDAF CS(=O)(=O)c1n[nH]c(-c2cncc(OC3CCCCC3)n2)n1 1857753109 KRYVFIAKEVUKBW-UHFFFAOYSA-N 323.378 1.377 0 1 DDAF O=C(Cn1nnc(-c2cccs2)n1)NCCc1ccccc1 415063 DCNZRLXCCLYMKA-UHFFFAOYSA-N 313.386 1.761 0 3 DDAF aggregator O=C(Nc1cc(=O)[nH]c(O)n1)c1cccc(Br)c1 2711353 UGLSIBHPOIMFEZ-UHFFFAOYSA-N 310.107 1.490 0 3 DDAF C[C@]12CC(=O)[C@H]3C[C@@]1(O)O[C@@H](O2)[C@H]3OC(=O)c1ccccc1 2356392461 CLFSAVBFICIRCY-ZZIHQOKHSA-N 304.298 1.025 0 1 DDAF Cc1csc2nc(=O)c(C(=O)NC3CCCCC3)c(O)n12 10166692 KEKOAIMKBZNYTG-UHFFFAOYSA-N 307.375 1.833 0 3 DDAF N=C(N)NCCCCNC(=O)c1csc(-c2cscn2)n1 53683062 VSIFMASDYAMOAN-UHFFFAOYSA-N 324.435 1.260 0 1 DDAF in-vivo O=C(NCCCc1ccccc1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 28863880 MOFXBJCYHSUVQU-GBJTYRQASA-N 303.358 1.614 0 1 DDAF C[C@H](NC(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)O 27648273 SSLGSUIQZJQFAC-BLLLJJGKSA-N 312.369 1.813 0 1 DDAF C1=C[C@@H]2[C@H](N=C1)[C@H]1CC[C@H]2N2CC=c3c([nH]c4ccccc34)=C12 2356834435 WBCHTVYHPKDSGX-IDCNUPLLSA-N 301.393 1.790 0 1 DDAF CC(=O)NCC1=NO[C@H](c2ccc(N3CCOCC3)cc2)C1 40918469 IVEQPYQWCMMUSU-INIZCTEOSA-N 303.362 1.477 0 1 DDAF C[C@@H](Sc1ccc2nnc(-c3cccs3)n2n1)C(N)=O 95603668 FAMVTOHABPZSQS-SSDOTTSWSA-N 305.388 1.819 0 1 DDAF COC(=O)CC[C@@]1(C)CCCc2cc3c(O)nc(O)nc3nc21 587559926 PJCHRMBYJJWIFA-MRXNPFEDSA-N 317.345 1.983 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(Cl)ncc3[nH]2)c1 587260053 MYBPIEGJAAZQLO-JTQLQIEISA-N 315.764 1.953 0 1 DDAF Cc1c(Br)ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c12 586889681 MLXJKPJIPURFCA-WPRPVWTQSA-N 301.140 1.020 0 1 DDAF Nc1ncc(-c2cccc(-c3nc4c(O)nc(O)nc4[nH]3)c2)cn1 587254504 KGYILYZYZVLZJJ-UHFFFAOYSA-N 321.300 1.470 0 1 DDAF CCCCCC(=O)N1CC[C@@H](CC(=O)NCCO)[C@@H](CC)C1 5412781 WAEAVSRSLBPKAJ-GJZGRUSLSA-N 312.454 1.940 0 1 DDAF biogenic COC(=O)[C@@H]1O[C@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12 14687254 SBSRCPOYQICXEZ-BHPKHCPMSA-N 308.330 1.621 0 1 DDAF biogenic O=C(O)C[C@@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O 16025855 VZPZSWBXKJFYJG-CYBMUJFWSA-N 318.329 1.535 0 1 DDAF biogenic Cc1cc(OC2COC2)cc(C(=O)Nc2ccc(F)cn2)n1 1857572711 WFYOFMVEOPZULS-UHFFFAOYSA-N 303.293 1.954 0 1 DDAF CCOC(=O)c1c[nH]c(=NCc2ccc(Cl)nc2)nc1O 1857614043 HQUREXYPSYIAIH-UHFFFAOYSA-N 308.725 1.441 0 1 DDAF COc1ccc(N2C(=O)c3cc(C)cnc3S2(=O)=O)cc1 1860711 LEFLHZBGYCMOAC-UHFFFAOYSA-N 304.327 1.748 0 1 DDAF COc1ccc2c(c1)CCC[C@]21CC(=O)N(CCN(C)C)C1=O 3631754 CAFJCRGOHBMILU-SFHVURJKSA-N 316.401 1.590 0 1 DDAF CCN(CC)CCCNC(=O)Nc1cnc2ccccn2c1=O 6746648 IZEGYATYVBSFGO-UHFFFAOYSA-N 317.393 1.548 0 1 DDAF CC(=O)O[C@@H]1C=CN(C(C)=O)[C@H](SC(C)(C)C)[C@]1(C)O 105367444 YNKFHIBMGWWPCE-YRGRVCCFSA-N 301.408 1.903 0 3 DDAF CC[C@](C)(CC(=O)OC)C(=O)C[C@@H]1C(=O)O[C@](C)(O)[C@H]1C 2356553502 CMLDJRGEIMISGK-MISXLKTNSA-N 300.351 1.443 0 1 DDAF CO[C@@H](C=Cc1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O 2356760134 FHXSKAHQWKCJSP-NSHDSACASA-N 306.270 1.625 0 1 DDAF CCCCC[C@H](C)CNC(P(=O)(O)O)P(=O)(O)O 64353914 TUNPACFTAZEZHX-QMMMGPOBSA-N 303.232 1.431 0 1 DDAF CC(=O)Oc1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1 13376069 ITTQHEDAARBBGF-UHFFFAOYSA-N 310.258 1.388 0 1 DDAF biogenic O=C(COc1ccc(OC(F)(F)F)cc1)N[C@H]1CCOC1=O 40828766 GWRNQKNQAZICDP-JTQLQIEISA-N 319.235 1.396 0 1 DDAF CCSCCNc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C 82203297 AIKBZXCYMPVTGP-LBPRGKRZSA-N 323.466 1.652 0 1 DDAF CC(C)n1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@H](C)CN2 82212553 ZPRWNHHUMQWJKZ-SECBINFHSA-N 318.333 1.423 0 1 DDAF NC(=O)c1cc(N2CCOCC2)nc(NCc2ccccc2)n1 95572651 PSGYGRVCOXACOA-UHFFFAOYSA-N 313.361 1.024 0 1 DDAF Cn1cnnc1CN1CC[C@]2(CCCN(C3CCCC3)C2=O)C1 91444617 GNIWGGNAHVOZIJ-QGZVFWFLSA-N 317.437 1.572 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cccc(F)c2[nH]1 587205129 XWMXHBFUWUMCFC-NSHDSACASA-N 306.341 1.781 0 1 DDAF COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@H]2C(=O)O)c1 169689297 DZWMBXNPBAFQCI-IGQOVBAYSA-N 321.329 1.521 0 1 DDAF Cc1cccc2[nH]c(C(=O)NC[C@H](c3ccco3)N(C)C)c[n+]12 200887845 MJOAVVPPKTZAAV-CQSZACIVSA-O 313.381 1.688 0 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O=C(O)[C@H]1C(c2nc3cc(C(F)(F)F)ncc3[nH]2)[C@@H]1C(=O)O 587971304 YROKOHSEDREJDF-YUMQZZPRSA-N 315.207 1.476 0 1 DDAF CCOC(=O)C1=C[C@@H](COc2ccc(Cl)cc2C=O)ON1 957597975 OAYNVHXWDUZKAE-NSHDSACASA-N 311.721 1.882 0 1 DDAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1nnc(-c2ccccc2)[nH]1 13152957 NQUIAPOZNBJGAP-FNFFVJSTSA-N 306.325 1.783 0 1 DDAF CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](C)[C@H]1CCCO 13656835 VHOWRRSBOGGDSE-WOSRLPQWSA-N 313.394 1.147 0 3 DDAF Cn1c(=O)cc(OCC(=O)NCc2cccnc2)c2ccccc21 4035280 IYIYKGYKAWLCAH-UHFFFAOYSA-N 323.352 1.629 0 3 DDAF CC1=N[C@]2(O)c3ccccc3C(=O)[C@]2(O)/C1=C(\O)OCC(C)C 101749185 MNPKKIGNLYKCEL-CRMBIJGISA-N 317.341 1.676 0 1 DDAF CCOCC(=O)N1CCC(Cc2nnc(SC)n2C)CC1 65433455 RMPVVHMGTWFVGC-UHFFFAOYSA-N 312.439 1.355 0 1 DDAF CNC(=O)C(=O)c1c(O)c(O)nc2cc(Cl)cc(Cl)c12 27560621 LGBJDHVQEMKPAQ-UHFFFAOYSA-N 315.112 1.882 0 1 DDAF Cc1nn(C)cc1-c1ccnc(NCCN2CCC[C@H](O)C2)n1 20514907 ZXRTVQCWYIPNCE-ZDUSSCGKSA-N 316.409 1.054 0 1 DDAF O=C(NC1CC1)c1cncc(NS(=O)(=O)c2ccccc2)c1 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320.353 1.453 0 1 DDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(OC)c(C(=O)OC)cc2[nH]1 587236500 WUUNNMZKZJTKAN-JGVFFNPUSA-N 303.318 1.208 0 1 DDAF CC(=O)N(C[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1)C(C)=O 587388194 XNELSYPYKPKHSW-INIZCTEOSA-N 304.346 1.696 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2c(Cl)ncnc2[nH]1 587205018 WPVMQSDJWTYHLV-ZETCQYMHSA-N 324.772 1.085 0 1 DDAF CC(C)(C)CN1CCC[C@@](O)(CNCc2ccncc2)C1=O 12435090 LDJFVMHIBKNLMT-QGZVFWFLSA-N 305.422 1.571 0 1 DDAF CN1[C@H]2CC[C@@H]1CC(NC(=O)NC(=O)c1ccccc1O)C2 13454243 BVUQSBJETDJMRU-YOGCLGLASA-N 303.362 1.457 0 1 DDAF COc1c(O)c(O)c2c(c1O)C(=O)C1=C(C2=O)[C@H](C)O[C@@H](C)C1 14827883 IQDOCSFYLROIKQ-WDSKDSINSA-N 320.297 1.685 0 1 DDAF biogenic Cn1ccnc1CN1C(=O)CO[C@@H]2CN(C3CCCCC3)C[C@H]21 2356451246 YDBLBZHTMONTES-HUUCEWRRSA-N 318.421 1.164 0 1 DDAF Cc1cc(C(F)(F)F)c2c(C)nn(CCc3nn[nH]n3)c2n1 4211406 AGIQLTJDTHRDDV-UHFFFAOYSA-N 311.271 1.823 0 3 DDAF COc1ccc(CC(=O)Nc2cn([C@H]3C[C@@H](O)C3)cn2)cc1 101634465 SVPUOZWGAJVQMQ-JOCQHMNTSA-N 301.346 1.769 0 1 DDAF 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OC1(c2nc3c(F)cnc(Br)c3[nH]2)CCOCC1 586913548 NEYCIVYTZWGBPH-UHFFFAOYSA-N 316.130 1.858 0 1 DDAF NC1CC(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)C1 587255736 VFGSIXUVHLFNAG-UHFFFAOYSA-N 300.406 1.675 0 1 DDAF Cc1c(O)ccc2c1[C@](C)([C@H](C)n1cncn1)N[C@H](C(=O)O)C2 963528527 TVMIJGHDNPNRAB-PKWAYOAASA-N 316.361 1.367 0 1 DDAF COC(=O)[C@@H]1C[C@]2(CCN1C)NCCc1c2sc(C)c1C 963009157 KKTGWHBXYJBAHB-BBRMVZONSA-N 308.447 1.973 0 1 DDAF Nc1n[nH]c2cc(NC(=O)N[C@H]3COc4ccccc43)ncc12 1772637944 KPUYVTDWNIXWPY-NSHDSACASA-N 310.317 1.795 0 1 DDAF CCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 11616727 OGDVEMNWJVYAJL-QQJUHFMZSA-N 313.397 1.891 0 1 DDAF CCOC(=O)[C@H]1[C@H](C(=O)O)CN(C)[C@@H](C)[C@]1(O)c1ccccc1 13584698 VRJCHXUIDSFBMX-VYHVBIQSSA-N 321.373 1.088 0 1 DDAF CC[C@@H]1C(=O)OC[C@@H]1Cc1c[n+](CCCOC(C)=O)cn1C 169339234 QNUBDUQQJAYKBR-ZFWWWQNUSA-N 309.386 1.008 0 1 DDAF CC(=O)[C@H]1[C@H](c2ccc(O)cc2)NC(=O)N[C@]1(O)C(F)(F)F 4192799 RWNCLEMRFYFQSP-JBLDHEPKSA-N 318.251 1.202 0 1 DDAF COC(=O)[C@H](C)NC(=O)/C=C/C=C/c1ccc2c(c1)OCO2 103222083 LTVVYAVXYAYKNQ-OOHMDPRISA-N 303.314 1.662 0 1 DDAF CC1=NNC(=O)[C@@H]1[C@@H](CC(=O)c1c[nH]c2ccccc12)C(=O)O 102951451 BORNQLUXTUACCC-YGRLFVJLSA-N 313.313 1.563 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc([S@@](=O)CF)cc2)C(=O)O1 26569891 BSDZSHFIKXJHFU-WIUDPPPLSA-N 314.338 1.183 0 1 DDAF CS[C@@]1(CO)C(=O)N(C)C(=Cc2ccccc2)C(=O)N1C 2356669590 HKUWFXOAQGVJHR-HNNXBMFYSA-N 306.387 1.010 0 1 DDAF C[C@H]1OC(c2ccccc2O)=N[C@@H]1C(=O)NCCc1cnc[nH]1 2356802755 WJWYRWFOIATXBM-YGRLFVJLSA-N 314.345 1.008 0 1 DDAF C[C@@]1(O)CC(=O)c2c(ccc3c2[C@@H](O)c2cccc(O)c2C3=O)C1 2356808019 YJLOADGQCXRQCJ-OALUTQOASA-N 324.332 1.898 0 1 DDAF COc1cc2c(cc1O)[C@H](O)CN1CC=C3C=C[C@H](OC)C[C@@]321 15203919 ULTDKXBLMUPIBH-BJOOFOGMSA-N 315.369 1.860 0 1 DDAF biogenic NCc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1 40860685 OCXRYSQGQKZANZ-UHFFFAOYSA-N 321.344 1.571 0 1 DDAF O=C1CCCCn2nncc2COC[C@H](Cc2ccccc2)N1 95662099 YMGRAOGUIGVMMS-HNNXBMFYSA-N 314.389 1.706 0 1 DDAF 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C[C@H]1CC[C@H](n2cnc(C[C@@H](C(=O)O)N3CC[C@H](N)C3)c2)CC1 261180069 VWNRFOAGDPZBET-SDADXPQNSA-N 320.437 1.663 0 1 DDAF COc1cc2c3c(c1)O[C@H](c1c(Cl)nc(N)n1C)[C@@H](C2)C3=O 587423088 UAPJQINQYFUJKA-SDBXPKJASA-N 319.748 2.153 0 1 DDAF NC[C@@]1(c2nc[nH]c2N)CC(=O)c2ccc3c(c2O1)CCCC3 587525729 NJLATMGJLBZLJK-QGZVFWFLSA-N 312.373 1.690 0 1 DDAF COc1ccc(NC(C)(C)c2nc3c(O)nc(N)nc3[nH]2)cc1 587201135 HBSFDSLKOLUBFM-UHFFFAOYSA-N 314.349 1.997 0 1 DDAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cccc(C(N)=O)c2[nH]1 587094273 ONJOLFCGUXHCNQ-ZCFIWIBFSA-N 314.267 1.791 0 1 DDAF Cc1ccc2oc(S(=O)(=O)c3ccc(=O)[nH]n3)c(C)c2c1 11536192 NTJWJLZMOKBOFA-UHFFFAOYSA-N 304.327 1.966 0 1 DDAF O=C(O)c1nc(-c2nccn2Cc2ccccc2)nc(O)c1O 13683435 LYWKQDBCWLOUAK-UHFFFAOYSA-N 312.285 1.498 0 1 DDAF CO[C@@H]1C[C@@H]2C(=C[C@@H]1O)[C@@H]1CN2Cc2cc3c(cc21)OCO3 14609977 ZSCIOAUFGUNSQT-APIJFGDWSA-N 301.342 1.403 0 1 DDAF CCCCS(=O)(=O)NC1=NCN(Cc2ccccc2)CN1 19322505 PZIBKVPKKYXRMS-UHFFFAOYSA-N 310.423 1.082 0 1 DDAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@H]1C[C@@H](O)[C@@](C)(O)[C@@H]2C(=O)O 205251343 HEAXEMQGICTZSM-DVQFMFQZSA-N 300.351 1.100 0 1 DDAF O=c1c2ncn(CCCCO)c2[nH]c2nc(-c3ccccc3)cn12 1857543391 KRDKXSHSNTWZDV-UHFFFAOYSA-N 323.356 1.812 0 1 DDAF CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C)cc2)CC1 221196 IOHDAMONHBCRQR-UHFFFAOYSA-N 324.446 1.826 0 1 DDAF C[C@@H](CCO)C(=O)NCCCCNC(=O)C=Cc1ccccc1 2356379629 AZFOWFPALBQOTD-HNNXBMFYSA-N 318.417 1.731 0 1 DDAF CC1(C)[C@@H]2CC=C3[C@@H](C(=O)O)[C@@H](O)CC[C@H]3[C@@]2(O)CC[C@H]1O 2356329670 JVSLBSRFOFQNDC-AEMQQVFBSA-N 310.390 1.316 0 1 DDAF CS(=O)(=O)N1CCC2(CCN(c3ccncc3)CC2)CC1 4238149 YQAZFQAERQTWMJ-UHFFFAOYSA-N 309.435 1.724 0 1 DDAF CCc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)OC)[C@@H]4C2=O)cc1 100885964 ARUOVFFUDMTDCH-ADAWSYLGSA-N 313.353 1.708 0 1 DDAF CNC(=O)c1c[nH]n2c(=O)c(Cc3ccccc3F)c(C)nc12 104053546 JQVQDJQXFOFFOT-UHFFFAOYSA-N 314.320 1.421 0 3 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]2[C@@H]1C 2356402402 GIBGTMIKVMTTHM-BWWGVYIJSA-N 324.373 1.297 0 1 DDAF COc1c(C(=O)Nc2nn[nH]n2)oc2c3ccccc3n(C)c12 29397743 WZCCJHJBIGMHLJ-UHFFFAOYSA-N 312.289 1.699 0 1 DDAF O=C(O)C(=O)Nc1nc(-c2cc(Br)no2)cs1 27708738 CJDQONNRFTVKHW-UHFFFAOYSA-N 318.108 1.584 0 1 DDAF Cc1ccccc1Cn1ccn2c(=O)cc(N3CCOCC3)nc12 73312658 NIKZHXWCQGUKKR-UHFFFAOYSA-N 324.384 1.689 0 1 DDAF CN(Cc1nc(O)cc(C(F)(F)F)n1)C1(C(N)=O)CCCC1 93212591 JZWZLGZRVJPNPA-UHFFFAOYSA-N 318.299 1.431 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCCC(=O)O)(C(=O)O)O2 587408934 RKGBBVMCXBTKED-OAHLLOKOSA-N 307.302 1.621 0 1 DDAF COc1cc2nc([C@@H](N)CP(=O)(O)O)[nH]c2cc1Cl 586923691 ZIFIBGNXFIMWMJ-LURJTMIESA-N 305.658 1.402 0 1 DDAF O=C(O)[C@H]1[C@H](c2nc3cc(Cl)c(Cl)nc3[nH]2)[C@H]1C(=O)O 587970838 NMKLVXBEQRLHSV-STNDOWJSSA-N 316.100 1.764 0 1 DDAF Oc1nc(S)nc2[nH]c([C@H]3C[C@H](O)c4ccccc43)nc12 586900416 BRZYJPJRYIAYIQ-IUCAKERBSA-N 300.343 1.916 0 1 DDAF COc1ccc(/C=C/C(=O)N2CCCN(CCCCN)C2)cc1 13763974 BTRLLEUYRLWWGS-JXMROGBWSA-N 317.433 1.939 0 1 DDAF Cc1csc(NC(=O)Cn2cc(-c3ccncc3)nn2)n1 1857547780 HUQKVQQPGSSHQB-UHFFFAOYSA-N 300.347 1.744 0 1 DDAF O=C(NCCc1cccc(Cl)c1)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 3890437 FMBYMQRKBYIBDA-CRWXNKLISA-N 321.760 1.653 0 1 DDAF Cc1ccc(CCN2C[C@@H](C(=O)NCCN(C)C)CC2=O)cc1 4711389 ORHHRQAAGLBFFC-INIZCTEOSA-N 317.433 1.064 0 3 DDAF CCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2nn(C)cc21 6385238 RXVDIWGZXNSUGP-UHFFFAOYSA-N 320.374 1.571 0 1 DDAF Nc1c(-c2nc(-c3cccnc3)no2)nnn1-c1ccccc1 6868094 LCXYCPGKLHJBIU-UHFFFAOYSA-N 305.301 1.962 0 1 DDAF C[C@@H](C(=O)Nc1nccs1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 101485367 GZSGYCLUCFHWPX-GUBZILKMSA-N 305.359 1.421 0 3 DDAF COc1c(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)cnn1C 103247126 OZBHYLGYXXYEMV-HERIMKDBSA-N 305.378 1.098 0 1 DDAF Cc1nnsc1C1=NN[C@@H]2SC(c3ccccc3F)=NN12 103206406 FJRQBOPGXCZSOP-LBPRGKRZSA-N 320.378 1.945 0 1 DDAF CNC(=O)NCCN1N=C(C)/C(=C\c2ccccc2)CC1=O 102921254 ZBIWPQRARHHMME-UVTDQMKNSA-N 300.362 1.607 0 1 DDAF CN1C[C@H](CCN2CCOCC2)Oc2ncccc2C1=S 26278841 INBRBWGVLOJLPR-LBPRGKRZSA-N 307.419 1.172 0 1 DDAF C[C@@H]1Cn2cnc(C(=O)Nc3cccc(Cl)c3)c2C(=O)N1 61921854 SBUQSQSYBXWTDM-MRVPVSSYSA-N 304.737 1.921 0 3 DDAF CN1CCN(c2nc(N)nc3c2oc2cccc(F)c23)CC1 73158491 PSGCWUIVQUUBAA-UHFFFAOYSA-N 301.325 1.849 0 1 DDAF O=C(O)c1ccc(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)cc1 96939187 YIPAROAGFJSWKF-NEBZKDRISA-N 319.357 1.995 0 1 DDAF CC1=C(c2ccc3nc(-c4cncc(N)c4)[nH]c3c2)NNC(=O)C1 587253478 AARTYIRSLNSRSD-UHFFFAOYSA-N 320.356 1.963 0 1 DDAF O=C(NC[C@@H]1CCCO1)[C@H]1CCCN1C(=O)NC1CCCCC1 1379339 AQEVCMAIMMGTGZ-LSDHHAIUSA-N 323.437 1.788 0 3 DDAF CNC(=O)[C@H](CC(C)C)N1CCC[C@@H]1C(=O)N1CCC(C)CC1 2356299103 WRZSGSUOXHQPQX-CVEARBPZSA-N 323.481 1.870 0 1 DDAF NC[C@@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O 2356301318 VGRQTJKKLFRTDP-DZKIICNBSA-N 306.337 1.890 0 1 DDAF O=C1C[C@H](c2ccc(Cl)cc2)C(=O)N1CN1CCOCC1 103155041 CJHDPOOGNPHGQA-CYBMUJFWSA-N 308.765 1.472 0 1 DDAF CCn1c(=O)c(C(N)=O)c(O)c2ccc(-c3ccncc3)cc21 100018762 LEZSOSHNPQERMQ-UHFFFAOYSA-N 309.325 1.888 0 1 DDAF CN(C)S(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 27420543 RVVMERLOFPNBRJ-HIFRSBDPSA-N 309.435 1.144 0 1 DDAF CC(=O)Nc1ccc(OC[C@H](O)[C@H](C)NC(C)(C)CO)cc1 28768491 WRHUKDFIQNYVQN-NHYWBVRUSA-N 310.394 1.134 0 1 DDAF C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(N)=O 64560045 HGAFZDAZAKRDKS-RXMQYKEDSA-N 322.670 1.532 0 1 DDAF O=C(NCc1ccccc1)[C@@H]1COC(=O)[C@H](Cc2ccccc2)N1 38147797 ORMAGLLOPOBCBO-IRXDYDNUSA-N 324.380 1.429 0 1 DDAF in-vivo COc1ccc(CC(=O)Nc2cn(C3CC(O)C3)cn2)cc1 39301663 SVPUOZWGAJVQMQ-UHFFFAOYSA-N 301.346 1.769 0 1 DDAF in-vitro C[C@H](CO)NC1=NS(=O)(=O)c2cc(Cl)c(Cl)cc2N1 73200242 NVMIPVFHHDSENT-RXMQYKEDSA-N 324.189 1.434 0 1 DDAF COc1cc(O)cc2c1C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 14728233 WECLSYISBIFCMA-JKSUJKDBSA-N 302.282 1.784 0 1 DDAF biogenic CN(C)C(=O)[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O 45254087 RWHYDLZFLGLEAA-SNVBAGLBSA-N 312.753 1.444 0 1 DDAF N=c1oc2ccc(Br)cc2cc1C(=O)NCCO 84652014 AMMHLLZTESGXKD-UHFFFAOYSA-N 311.135 1.397 0 1 DDAF Cc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1 40395199 ZNRYVLKGZXYUQQ-UHFFFAOYSA-N 314.370 1.890 0 1 DDAF O=C(Nc1ccc2c(c1)OCCO2)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O 195375295 QSQNZABPAGTEFF-ZMRCNFHJSA-N 315.325 1.919 0 1 DDAF CCOC(=O)[C@H]1C(=O)N[C@@]23CCC[C@@H]2[C@H]1c1ccccc1O3 250670533 LTBOSOCGPQIKMW-LSCFUAHRSA-N 301.342 1.968 0 3 DDAF CC(C)C(=O)NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1 653790200 OSSSBZRLWDZFEX-UHFFFAOYSA-N 324.324 1.646 0 1 DDAF CO[C@H](C)COC1CCC(c2nc3c[nH]c(=N)[nH]c-3n2)CC1 587952780 XFNIWWDMMUOQII-KPPDAEKUSA-N 305.382 1.795 0 1 DDAF OC[C@H](O)[C@@H](O)c1nc2cc(Br)cc(Cl)c2[nH]1 586887109 HEYGFNYRVVBYKE-IONNQARKSA-N 321.558 1.365 0 1 DDAF C[C@@H](N)C(=O)Nc1cc(Cl)cc(NC(=O)c2ccccn2)n1 1772609239 ZCWCDZGQFPATQN-MRVPVSSYSA-N 319.752 1.668 0 1 DDAF CC[C@@H](C)[C@@H](O)C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@]1(C)CO1 13308617 PXZGUAVTZUPRMI-MQRVGGGASA-N 324.373 1.847 0 1 DDAF in-man CCOC[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 13650122 ZNHVBBAYBGIBRV-AEFFLSMTSA-N 319.401 1.548 0 1 DDAF CC[C@@H](O)Cn1cnc2nc(N)nc(OCc3ccccc3)c21 13651371 IXMWPKDIYZYLLU-GFCCVEGCSA-N 313.361 1.758 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1[C@H]2C[C@H]3CN(C2)C[C@@H]31 13891420 MRKYTIJPEALHEE-HSBLTNELSA-N 321.808 1.611 0 1 DDAF CN1CCN([C@@H]2Sc3ccccc3C(=O)N3CCC[C@@H]23)CC1 19367610 MCPZTDUUXXLSHR-WMLDXEAASA-N 317.458 1.970 0 1 DDAF CCOC(=O)[C@H]1C(=O)c2cccc(OC)c2[C@H]2COC(=O)N21 1630934 UWYGEPYCQZYPEY-BXKDBHETSA-N 305.286 1.317 0 1 DDAF C[C@H]1CCc2c(sc3ncnc(SCC(=O)NN)c23)C1 2523250 SYFGOLWVAJNGHJ-ZETCQYMHSA-N 308.432 1.898 0 1 DDAF Cc1nc2cnc(N(C)C)nc2n(Cc2ccc(F)cc2)c1=O 4238519 LWCWEIIBQVTDRG-UHFFFAOYSA-N 313.336 1.748 0 1 DDAF CC[C@H](C)C[C@H](C)C=C[C@@H]1OC2=C(C(=O)O[C@@H]2C)[C@H](O)[C@@H]1O 2356499240 ZDQYHGQAFAMSQQ-XGTBMDPHSA-N 310.390 1.935 0 1 DDAF COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1C(=O)OC 27092108 XECKCLFJZMMRFW-BXKDBHETSA-N 311.721 1.728 0 1 DDAF CC(C)CC(=O)N=c1ccn([C@@H]2CC[C@@H](O)[C@@H](C)O2)c(O)n1 2356523174 JHEDAHBBVHHXFP-GYSYKLTISA-N 309.366 1.121 0 1 DDAF Oc1cccc2cccc(S[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c12 28825529 GVPJSNURUDZVSZ-KAOXEZKKSA-N 308.355 1.077 0 1 DDAF C1=c2cc3c(cc2=CN2CCc4cc5c(cc4[C]12)OCO5)OCO3 2356866432 YWSNRSAJIWHCDC-UHFFFAOYSA-N 320.324 1.114 0 1 DDAF CN1C(=N)N[C@@]23CCCN2C(=O)c2cc(Br)cn2[C@@H]13 13379784 XYRKSMKGSUOJPT-PWSUYJOCSA-N 324.182 1.165 0 1 DDAF biogenic O=C(O)c1cc(O)c([C@H]2OC(=O)c3c(O)cc(O)cc32)c(O)c1 13411100 MYNCQCHJQQBWNF-ZDUSSCGKSA-N 318.237 1.467 0 1 DDAF biogenic COc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)[C@@H](O)[C@H]2O 14643145 GTCSLCFHBRXPGV-MELADBBJSA-N 304.298 1.634 0 1 DDAF biogenic COc1cc(C(C)C)c([C@H](O)c2cnc(N)nc2N)cc1OC 40951349 MXKBJDXIQUUHLJ-AWEZNQCLSA-N 318.377 1.863 0 1 DDAF CCN1C(=O)[C@]2(Cn3nncc3CO2)c2cc(Cl)ccc21 473087679 LSCQQSNRCZFVST-AWEZNQCLSA-N 304.737 1.724 0 1 DDAF O=[S@](Cc1nc2nc(Br)c[nH]c-2n1)CC1CC1 586959345 NILBZAVKVYAOHN-KRWDZBQOSA-N 315.196 1.726 0 1 DDAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cnccc2[nH]1 586958623 KHRVONZTVPTMJI-AWEZNQCLSA-N 318.358 1.427 0 1 DDAF CO[C@@H]1COCC[C@@]12NC[C@@H]1CC(=O)N(C)c3cccc2c31 963019702 IJCBVYCXZMRXNJ-KHIZAZIESA-N 302.374 1.371 0 1 DDAF CCCCCCn1c(C)cc(=O)n(CC(=O)NC(C)(C)C)c1=O 1772572235 SHXRDJCNPNTNAF-UHFFFAOYSA-N 323.437 1.813 0 1 DDAF O=C1c2c(O)cc(O)cc2OC[C@@H]1Cc1ccc(O)cc1O 13481882 GAAPRCAFLGLOJU-VIFPVBQESA-N 302.282 1.943 0 1 DDAF biogenic,in-vitro CC(=O)O[C@](C)(Cc1cc(=O)[nH]c(=O)[nH]1)Cc1ccccc1F 28655599 TZQVHZAXINZVSD-INIZCTEOSA-N 320.320 1.309 0 1 DDAF CN1CCC2=C[C@@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 64693652 DGQPIOQRPAGNGB-CAPXZKIUSA-N 315.325 1.043 0 1 DDAF CCn1c(Nc2cc(=O)[nH]c(=S)[nH]2)nc2ccccc2c1=O 66166433 SBJNMUWXYDOBHS-UHFFFAOYSA-N 315.358 1.906 0 1 DDAF CCC(CC)O[C@@H]1C=C(C(=O)O)[C@@H]2CC[C@@]1(NC(C)=O)[C@H]2O 27654045 HWPPVFSIZXNNLL-AEIGPULVSA-N 311.378 1.231 0 1 DDAF CO[C@H](C=C[C@](C)(O)C1CCC(C)(NC=O)CC1)C(C)(C)O 2356799509 UNNWMVDYODXWJK-CPBWPMLKSA-N 313.438 1.774 0 1 DDAF COC1=CC(=O)O[C@]1(O)[C@@H](C)CNc1ccccc1C(=O)O 2356875104 ZZJZRTHZDVYXHB-BJOHPYRUSA-N 307.302 1.209 0 1 DDAF COC(=O)[C@H]1C[C@H]1[C@@H](NC(=O)[C@H]1CCCCN1)c1ccccc1 33363666 GGPRFBOTPGMPKH-QXSJWSMHSA-N 316.401 1.795 0 1 DDAF NS(=O)(=O)c1ccc(C(=O)Oc2cncc(Cl)c2)cc1 40834145 VKCMFJMCSVRJME-UHFFFAOYSA-N 312.734 1.602 0 1 DDAF CN(C)CCCNC(=O)O[C@H]1C[C@H]2C[C@@H]1[C@H]1CCCCN1C2=O 95564642 LRENDKFVMZWAAK-TUVASFSCSA-N 323.437 1.454 0 1 DDAF O=C(c1cscn1)N1CC[C@H]2[C@@H]1CCN2C[C@H]1CCOC1 299843437 RPIPUWPBSGSKSH-XBFCOCLRSA-N 307.419 1.468 0 1 DDAF CCS(=O)(=O)c1cccc(Cc2nc3cncnc3[nH]2)c1 586922660 YEKBNHSWSSRQCA-UHFFFAOYSA-N 302.359 1.737 0 1 DDAF COc1cc2nc(CCNC(=O)Cc3ccccc3)[nH]c2cn1 587227912 BIBBCTOZNIOXDV-UHFFFAOYSA-N 310.357 1.868 0 1 DDAF O=C1Cc2cc3c(O)nc(O)nc3nc2-c2cc(F)ccc2N1 587369337 GCQFKYSWUQHCAI-UHFFFAOYSA-N 312.260 1.737 0 1 DDAF Cc1cc(Cl)cc2nc(CCS(=O)(=O)N(C)C)[nH]c12 586930976 QXSXGVAAIRAUHD-UHFFFAOYSA-N 301.799 1.959 0 1 DDAF N=c1[nH]cc2nc(CNC(=O)c3cc4c(s3)CCC4)nc-2[nH]1 587035438 UJIIWJVOCJMHTO-UHFFFAOYSA-N 314.374 1.197 0 1 DDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC1(CO)CO 587612837 WWFQMSPQSRJUGK-ZDUSSCGKSA-N 302.282 1.077 0 1 DDAF COC(=O)[C@@]1(C)CN(C)CC[C@]12NCCc1c(C)ccnc12 963071399 RREIAUJGCIHDPW-IAGOWNOFSA-N 303.406 1.246 0 1 DDAF CN(C)c1ncc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)n1C 962896218 AWOHCYIGZODQCL-GXTWGEPZSA-N 318.352 1.314 0 1 DDAF CC(=O)N1C(=O)[C@@H](C)[C@H]2[C@H]1CCN2C(=O)OCc1ccccc1 13471474 GLWBEGURQKCXAV-GLQYFDAESA-N 316.357 1.791 0 1 DDAF O=c1c(I)ccc2n1C[C@@H]1CNC[C@H]2C1 13519642 GQVTUDRXPMPVRX-JGVFFNPUSA-N 316.142 1.160 0 1 DDAF CCN1C(=O)c2ccccc2[C@H](CC(=O)NC(=O)OC)C1=O 13601369 LZRWTNOPIUQETD-NSHDSACASA-N 304.302 1.045 0 1 DDAF Cc1nc2c(=O)n(C)c(=O)nc-2n(-c2ccc(Cl)cc2)c1C 1619733 IHZBLIJQWKCKPC-UHFFFAOYSA-N 316.748 1.701 0 1 DDAF COCCOCCOCCOCCOc1ccc(O)cc1 114691730 LMJXRZMMQXYDFR-UHFFFAOYSA-N 300.351 1.467 0 1 DDAF CC(C)(C)CN[C@@H]1CO[C@@H](CNC(=O)c2ccc(F)cc2)[C@H]1O 2356302165 NKIDGXMOHVKJAG-ILXRZTDVSA-N 324.396 1.320 0 1 DDAF O[C@H]1C[C@@H](c2nc(-c3cnccn3)no2)N(Cc2cccnc2)C1 2356837039 LGDSTJKJJXOFRA-JSGCOSHPSA-N 324.344 1.230 0 1 DDAF CC1=c2cc3c(cc2C(=O)OC1(C)C)=C(C)C(C)(C)OC3=O 14766732 UWFBUSOQLUIUIF-UHFFFAOYSA-N 300.354 1.926 0 1 DDAF biogenic Cc1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3[C@H]3C[C@H]32)cc1 195389321 WRNZHKUBWSDTRF-CMXYNOPPSA-N 322.364 1.693 0 1 DDAF Cc1cccc2nc(CCc3nc(N4CCCC4)nn3C)nn12 142773283 WIPNWZLFMVSLJE-UHFFFAOYSA-N 311.393 1.552 0 1 DDAF CN1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1 95894669 QKACYWAOJYTRPY-GVDBMIGSSA-N 316.401 1.218 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cncc(Cl)c2[nH]1 587203937 NRWCDMFIXDCDEC-VIFPVBQESA-N 323.784 1.690 0 1 DDAF Cc1c(-c2nc3c(O)nc(N)nc3[nH]2)oc2c1[C@@H](O)CCC2 586904391 UWYZGIIGZHJOPV-LURJTMIESA-N 301.306 1.579 0 1 DDAF Nc1ncnc2[nH]c(CCNC(=O)OCc3ccccc3)nc12 587228773 YAPAWKAEMFJUAI-UHFFFAOYSA-N 312.333 1.404 0 1 DDAF C[C@@H]1Cc2cc(Br)c(F)cc2C(CO)(CO)N1 587826016 JGDFVBXGTRIJKJ-SSDOTTSWSA-N 304.159 1.302 0 1 DDAF NC(=O)c1cccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)c1 53226452 QKYNJTSAZMOLFK-UHFFFAOYSA-N 304.313 1.885 0 1 DDAF COCCN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 118734006 CUGDLTVQEUFUKC-UHFFFAOYSA-N 301.390 1.964 0 1 DDAF CCOC(=O)C=C1[C@H]2C=C(C)C[C@@]1(N)Cc1cc(O)ncc12 2356500383 SXZBTHOGCSTQFS-YVEFUNNKSA-N 300.358 1.964 0 1 DDAF NC(=O)c1ccc2[nH]c3ncnc(N4CCC[C@@H](O)C4)c3c2c1 221385138 HZZIFPTYZVDABO-SNVBAGLBSA-N 311.345 1.171 0 1 DDAF CS(=O)(=O)N(Cc1ccc2ccccc2c1)[C@@H]1CCNC1 45245839 MOEMPBAHOJKXBG-MRXNPFEDSA-N 304.415 1.963 0 1 DDAF NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 95675683 PNFPPQXPTKVRON-MJBXVCDLSA-N 311.357 1.205 0 1 DDAF Cc1cc(=O)cc2c3c1C[C@@]1(O)[C@@H]4C[C@@H](C)[C@@](CC2)(C(=O)O4)[C@@H]31 238769426 PKYNSKWZQXVGLT-KCLPUUNOSA-N 312.365 1.624 0 1 DDAF N[C@@H](CCSCCCCC(=O)O)C(=O)N1CCCCC1 96924361 XAXJMGVGMVKVNJ-LBPRGKRZSA-N 302.440 1.704 0 1 DDAF COC[C@]1(c2ccnn2C)CC(=O)c2cc(C)cc(N)c2O1 587390228 FWFGLJTVZJAQMB-INIZCTEOSA-N 301.346 1.818 0 1 DDAF CCOC(=O)Cc1ccc2nc(C3(O)CCOCC3)[nH]c2c1 586913176 JCOGEHDMCXTPPB-UHFFFAOYSA-N 304.346 1.667 0 1 DDAF CN1CCc2cn(C)nc2[C@@]12CCCC[C@@H]2Cn1cncn1 963956822 ZFSMTPYBBZRHTO-ZBFHGGJFSA-N 300.410 1.585 0 1 DDAF CN(C)CCOCCn1cnc(-c2cc(C(=O)O)ccn2)c1 225939475 CGBVLABAVLQTCP-UHFFFAOYSA-N 304.350 1.222 0 1 DDAF COc1cc(C[C@@]2(O)COc3cc(O)ccc3[C@@H]2O)ccc1O 13481878 JIJQATZAZOPDCS-DLBZAZTESA-N 318.325 1.506 0 1 DDAF biogenic,in-vitro CC(C)(O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1 103241881 YPPSQHZHUZLPGD-UHFFFAOYSA-N 307.331 1.188 0 1 DDAF O=C1NC(=O)N(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(O)cc1 103235039 WGCHGTOUOIWMAV-CYBMUJFWSA-N 324.292 1.474 0 1 DDAF CCC(CC)O[C@@H]1C=C(C(=O)O)[C@@H]2CC[C@@]1(C(=O)OC)[C@H]2O 27708693 LXSRZKWPCBFVBG-GXCBOPRBSA-N 312.362 1.515 0 1 DDAF NC(=O)c1cccc2c(N[C@H]3c4ccccc4C[C@H]3O)ncnc12 114347900 LDWUGOGMKZMKJJ-ZBFHGGJFSA-N 320.352 1.799 0 1 DDAF CC(C)c1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1 26741843 JICXOXOYMQTVDO-UHFFFAOYSA-N 316.212 1.317 0 1 DDAF O=c1c2c(-c3ccccc3)c3c(nc2nc2[nH]nnn12)CCCC3 29057685 UNSHIFWUGVPLEZ-UHFFFAOYSA-N 318.340 1.907 0 1 DDAF COc1cc([C@@H]2C(=O)O[C@H](c3ccc(O)cc3)[C@@H]2O)ccc1O 2356510703 IURPCPWDIFQANJ-ARFHVFGLSA-N 316.309 1.849 0 1 DDAF CC(C)[C@@H](NCc1cccc(CP(=O)(O)O)c1)C(=O)O 28771100 MPFMAILPDBYZDA-GFCCVEGCSA-N 301.279 1.563 0 1 DDAF C[C@@H]1OC(c2ccccc2O)=N[C@@H]1C(=O)NCCc1cnc[nH]1 2356802752 WJWYRWFOIATXBM-HZMBPMFUSA-N 314.345 1.008 0 1 DDAF COC(=O)N[C@H](/C=C\c1ccccc1)[C@H](C(C)=O)C(=O)OC 73003325 UGRJGXUZAFZMOI-ISQLRJPISA-N 305.330 1.803 0 1 DDAF COc1ccc(NS(=O)(=O)c2ccccc2)cc1CCN 36093360 AZDBAJSZMDQOTI-UHFFFAOYSA-N 306.387 1.997 0 1 DDAF CC(=O)Nc1ccc(C(=O)COc2nc(C)cc(=O)[nH]2)cc1 72109194 IYHJPCSJWTYWLB-UHFFFAOYSA-N 301.302 1.298 0 1 DDAF O=C(COc1ccccc1)NCCNC[C@H](O)c1ccccc1 40504169 GESCCEANKMFMEN-KRWDZBQOSA-N 314.385 1.505 0 1 DDAF CCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@H](C2)N(C)CC[C@@]341 194930128 OGDVEMNWJVYAJL-SAPRIBHFSA-N 313.397 1.891 0 1 DDAF CC(C)Cc1nc2nc(N(CCO)C(C)C)ccc2[nH]c1=O 82231445 RICBEGQCQCMJHU-UHFFFAOYSA-N 304.394 1.724 0 1 DDAF COc1ccc(CCN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@@H]2[C@H]6[C@@H]5[C@@H]32)cc1 254133109 TWMXGXSGGIIQDM-BFSRYIQZSA-N 309.409 1.998 0 1 DDAF O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cnccn1 299823956 CMGLBLQXEGTOHX-UHFFFAOYSA-N 312.264 1.845 0 1 DDAF O=C(c1cnccn1)N1CC[C@H]2CO[C@@H](CN3CCCC3)[C@@H]2C1 299843753 XNPOBMJONATOTL-LZWOXQAQSA-N 316.405 1.050 0 1 DDAF CC(C)C[C@@H]1C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473197737 DAHFBXXMNVFOQL-BPNCWPANSA-N 319.357 1.980 0 1 DDAF Brc1cn(-c2csc(N3CCOCC3)n2)cn1 299829181 KXZVRTLDYAXZLO-UHFFFAOYSA-N 315.196 1.928 0 1 DDAF O=C(O)CNCCNCc1nc2cccc(C(F)(F)F)c2[nH]1 587229560 YTCJLOPRQPXHPR-UHFFFAOYSA-N 316.283 1.346 0 1 DDAF CCOC(=O)c1ccc2nc(CCOCCOCCN)[nH]c2c1 587246089 KQNSGOUKVOHFAG-UHFFFAOYSA-N 321.377 1.274 0 1 DDAF O=C(NCc1nc2cc3c(cc2[nH]1)OCO3)c1cscn1 587028605 UFSKICYYIPYJFY-UHFFFAOYSA-N 302.315 1.678 0 1 DDAF N[C@H](Cc1cscn1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587028984 CRDNFXGHOCKQPZ-SECBINFHSA-N 324.387 1.509 0 1 DDAF NC(=S)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587562682 IIWDWIKOQWGFKQ-UHFFFAOYSA-N 313.342 1.759 0 1 DDAF Cn1nccc1[C@]1(C)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963216982 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306.387 1.572 0 1 DDAF Cc1cc(O)nc(-n2ncc(C(=O)N3CCC(C)(C)C3)c2C)n1 1857609230 HOQZRTMRWIOMEJ-UHFFFAOYSA-N 315.377 1.857 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@H](C)[C@@H]2CC3=C(C)C(=O)O[C@]3(O)C[C@]21C 2356337556 WXEOHWKAFOVHML-GHTBWSKMSA-N 324.373 1.297 0 1 DDAF CC1=C(Sc2cccc(O)c2)[C@@H](COCCO)C(=O)NC1=O 102816494 KPACNXQOCFGJKO-GFCCVEGCSA-N 323.370 1.040 0 1 DDAF NC(=O)C1=CC2=N[C@@H](c3ccco3)C[C@H](C(F)(F)F)N2N1 104032916 ZYWLBNFVKDHSRX-HZGVNTEJSA-N 300.240 1.243 0 3 DDAF Cn1c(=O)c2nc(C34C[C@@H]5CC3C[C@H](C5)C4)[nH]c2n(C)c1=O 100643635 JNILKZBFDIKTIT-USPDHMFYSA-N 300.362 1.038 0 1 DDAF N[C@@]1(C(=O)O)[C@@H](C(=O)O)[C@@H]2C[C@H]1[C@H](CCc1ccccc1)C2 64549487 NXAGPXNHRZPSRN-XBRDJLCQSA-N 303.358 1.758 0 1 DDAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@](C)(O)[C@@H]2C(=O)O 2356474882 HEAXEMQGICTZSM-BPFJUVJKSA-N 300.351 1.100 0 1 DDAF COC(=O)[C@@H]1OC(=O)c2c(O)cc(C)c3c(O)cc(O)c1c23 2356795358 LXHREDOESZYXDT-CYBMUJFWSA-N 304.254 1.650 0 1 DDAF N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2cccc(F)c2)n1 2356818805 DWRBETQDCYLCJR-REBRKWNGSA-N 316.336 1.188 0 1 DDAF COC(=O)c1c2c(c3ccccc3c1O)OC(C)(C)[C@@H](O)[C@H]2O 14594661 ZNHMFNWRNCFYHA-ZFWWWQNUSA-N 318.325 1.897 0 1 DDAF biogenic CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@H]1OC(=O)O[C@@H]1c1ccccc1 72113666 FIHARWNIOKIXMA-MYPMTAMASA-N 318.281 1.676 0 1 DDAF CCCCn1nnnc1[C@]1(C)CCC(=O)N1Cc1cccnc1 199214262 SHQVKVCWVAYTNG-INIZCTEOSA-N 314.393 1.906 0 3 DDAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(N)=O)C2)co1 82069484 NDILRAVGUKIRBO-LBPRGKRZSA-N 313.357 1.988 0 1 DDAF CC(C)NC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)O 45353778 KQZGKRFTZIJIGA-MMQHEFTJSA-N 304.346 1.184 0 1 DDAF CCNC(=O)c1cc(S(N)(=O)=O)cc(F)c1SC(C)C 49114382 FGYBFQBXPZITQQ-UHFFFAOYSA-N 320.411 1.723 0 1 DDAF O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(Cl)c1F 198037419 VDDWIADQYXFTLX-UHFFFAOYSA-N 305.501 1.949 0 1 DDAF COc1cc(O)c(CCC(=O)O)cc1[C@H]1OC(=O)[C@]2(C)O[C@H]12 238770583 VOUNZKWBSKODQS-UMVBOHGHSA-N 308.286 1.173 0 1 DDAF COC(=O)c1c(C(F)(F)F)[n+](=O)c2ccc(C)cc2n1O 377845656 KHQUFZIPAVLLEW-UHFFFAOYSA-N 303.216 1.907 0 1 DDAF Ic1nccnc1-c1nc2ncc[nH]c-2n1 587186622 LMMJGQMWUVQIKN-UHFFFAOYSA-N 324.085 1.366 0 1 DDAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2c(O)ncnc2[nH]1 587044255 YGLOPFUTOBVXKP-ZETCQYMHSA-N 307.379 1.679 0 1 DDAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586888215 JEWIKQKIAAPQDF-SFYZADRCSA-N 324.642 1.714 0 1 DDAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cnon2)N1 962967605 BMSXBGBILLSKAK-WRWORJQWSA-N 315.663 1.690 0 1 DDAF CN1CCc2c(Br)cccc2[C@]1(CO)C(=O)O 963290063 SOFDWVLTIZHEJP-GFCCVEGCSA-N 300.152 1.209 0 1 DDAF O=c1[nH]c2cc(Cl)c(Cl)c(Cn3ccnn3)c2[nH]c1=O 13862995 CLKSGGMVDFDRAH-UHFFFAOYSA-N 312.116 1.163 0 1 DDAF O=C1CO[C@H]2CN(Cc3ccncc3)C[C@@H]2N1CC1CCC1 2356453226 RHLGHBBITDSHNX-HOTGVXAUSA-N 301.390 1.293 0 1 DDAF COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cnccn1)c1ccccc1 6145317 JDLRIWUDMDNUEA-KCQAQPDRSA-N 311.341 1.757 0 3 DDAF CCOC(=O)c1cn(CC(=O)Nc2ccc(F)cc2F)nn1 6772009 XDUDJFHCKVBLTF-UHFFFAOYSA-N 310.260 1.372 0 1 DDAF N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)O 27646654 MMBUAIXQUYZHKE-OCCSQVGLSA-N 301.346 1.113 0 1 DDAF O=P(O)(O)[C@@H](F)c1cccc([C@H](F)P(=O)(O)O)c1 27560884 DPHGQZZZVJHEPR-HTQZYQBOSA-N 302.106 1.978 0 1 DDAF CCCc1cc(C(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)ccn1 65506202 MRDCVOWUHYYEJF-HOTGVXAUSA-N 303.406 1.315 0 1 DDAF Cc1ccc2c(n1)N(C)[C@@H](CO)CCN(C1CCN(C)CC1)C2 2356293728 JVAOYDXLUBSQCL-QGZVFWFLSA-N 318.465 1.487 0 1 DDAF CCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1 64409772 AVIWATYRNULJAI-UHFFFAOYSA-N 323.422 1.529 0 1 DDAF COc1cccc2c1[C@](O)(C(=O)O)[C@@H]1[C@@H]2CCC[C@]1(C)C(=O)O 2356609120 OPKCDCNQUXOATL-ZLDMJSGGSA-N 320.341 1.956 0 1 DDAF CC(=CC=CC=C[C@H](O)c1cnco1)[C@H](O)C(C)(C)C(N)=O 2356656902 OBCMTGWLFRNQNW-JSGCOSHPSA-N 306.362 1.639 0 1 DDAF CC(C)NC(=O)COc1ccc(-c2ccc(=O)n(C)c2)cc1 28822199 WGRRMRYSQCJBHF-UHFFFAOYSA-N 300.358 1.956 0 1 DDAF COC(=O)c1ccc2[nH]c(S(=O)(=O)CC(F)(F)F)nc2c1 27849282 OXKIRPLDYCZWRX-UHFFFAOYSA-N 322.264 1.686 0 1 DDAF COc1ccc(C2=C(N3CCOCC3)COC2=O)cc1OC 66075936 ZBWATAXCMRISRW-UHFFFAOYSA-N 305.330 1.304 0 1 DDAF N=C(N)Nc1ccc(C(=O)c2ccc(NC3=NCCN3)cc2)cc1 49033391 PXXIOXFTGUTZGI-UHFFFAOYSA-N 322.372 1.594 0 1 DDAF O=C(O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 222333982 SBWQMIAVJWVRKE-KHMAMNHCSA-N 311.337 1.489 0 1 DDAF C[C@H](O)CCC/C=C/CC/C=C/C=C/C(=O)OC[C@H](O)CO 238753366 BHJSVLBWFAHTQJ-GBGMZZRTSA-N 312.406 1.883 0 1 DDAF C[C@H]1COCc2cn(nn2)CC[C@H](Cc2ccccc2)C(=O)N1 95662430 BCFFTALENUOKQQ-DZGCQCFKSA-N 314.389 1.562 0 1 DDAF CNC(=O)CN(C(=O)c1ccccc1)[C@H]1C[C@H]2CCOC[C@H]2C1 299852148 OBYNJKSTDHIEIJ-OAGGEKHMSA-N 316.401 1.690 0 1 DDAF Cc1cnc(C(=O)NN2C(=O)CS[C@H]2c2ccccc2)cn1 653918442 IMMIAAZNLSVHQE-HNNXBMFYSA-N 314.370 1.704 0 1 DDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2nc(Cl)c[nH]c-2n1 587256902 UMXQZMFRDPLIKB-SSDOTTSWSA-N 311.773 1.560 0 1 DDAF NC(=O)NCCC[C@H](N)c1nc2c(Cl)c(Cl)cnc2[nH]1 587258701 BFFPNJKGBQDMKP-LURJTMIESA-N 317.180 1.713 0 1 DDAF COC(=O)c1ccc2nc(-c3cnc([C@H](C)O)s3)[nH]c2n1 587022683 UVHSAOGBGADSME-LURJTMIESA-N 304.331 1.921 0 1 DDAF COC(=O)c1ccc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2c1 587255845 ZOANPFZSJPVAJE-UHFFFAOYSA-N 301.302 1.355 0 1 DDAF CCc1nn(C)c(OC)c1[C@@H]1NCCc2c(C(=O)O)cccc21 963131253 MUEUDUDPPONJDU-OAHLLOKOSA-N 315.373 1.924 0 1 DDAF NC(=O)N1CCc2sccc2[C@]12CC(=O)NC21CCCC1 962701480 BAJHZEGBCWBILY-HNNXBMFYSA-N 305.403 1.713 0 1 DDAF O=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CCC1 143202413 MOSADMOJFKTQEP-UHFFFAOYSA-N 314.393 1.661 0 1 DDAF CCCC1CCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)CC1 14944952 RYUYQPZJUOKCMD-ARFHVFGLSA-N 323.437 1.114 0 1 DDAF COc1ccc2c(c1)OC(N)=C1C(=O)N(CC3CC3)C(=O)C[C@H]12 206393245 ZKCULYXTOOVGSG-LBPRGKRZSA-N 314.341 1.510 0 3 DDAF N#CN1CCC[C@](F)(C(=O)Nc2ccc(-c3cc[nH]n3)cn2)C1 1857586057 XWZZQGSFSWUAQX-OAHLLOKOSA-N 314.324 1.695 0 1 DDAF COc1ccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)cc1 1857619749 DNVLSGQWQVJZKR-GFCCVEGCSA-N 312.329 1.635 0 1 DDAF N[C@H](CCCCNC(=O)c1ccccc1)C(=O)N1CCCC1 1857750328 XXHPZTZQPXDHMC-OAHLLOKOSA-N 303.406 1.536 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]2[C@H]1C 2356402404 GIBGTMIKVMTTHM-WEJBMNGNSA-N 324.373 1.297 0 1 DDAF CCNCCCCNC[C@@H]1CC[C@H]1CNCCCCNCC 3994239 YKLZLOYSULJBBB-ROUUACIJSA-N 312.546 1.971 0 1 DDAF CC1=NNC(=O)[C@H]1[C@@H](CC(=O)c1c[nH]c2ccccc12)C(=O)O 102951454 BORNQLUXTUACCC-QMTHXVAHSA-N 313.313 1.563 0 1 DDAF CC(C)C(=O)NC(C)(C)CC(=O)Nc1c[nH]cc(C(=O)O)c1=N 1911586901 PUDLLYNKTXSWFW-UHFFFAOYSA-N 322.365 1.072 0 1 DDAF CCCCNCCS(=O)(=O)NCc1ccc(OC)cc1 61931089 XDFHOAIUCGKZMF-UHFFFAOYSA-N 300.424 1.504 0 3 DDAF CNc1nccc(-c2ccc(C(=O)NCCN(C)C)s2)n1 36144133 NMHPRSZNSIRZJD-UHFFFAOYSA-N 305.407 1.538 0 1 DDAF O=C(O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@H](Cc2c[nH]cn2)N1 84652506 VXURZHPEJYLPGK-KBPBESRZSA-N 312.329 1.479 0 1 DDAF C/C=C/CN1CC[C@@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1 40563918 UFOFQVVHLQILDI-CJIROOEOSA-N 315.461 1.820 0 1 DDAF COc1cc2oc(C)cc(=O)c2c(O)c1[C@@H]1CCNC(=O)C1 238739353 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CC(=O)O[C@]1(C)CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O)C[C@@H]21 169300839 ZTBZCOXVNCZCFN-YEBLTYAESA-N 310.390 1.913 0 1 DDAF CCOC1=CC(=O)N(CCC(=O)NCc2ccc(C)cc2)C1 206060699 CCCQHLLXYROHNQ-UHFFFAOYSA-N 302.374 1.764 0 3 DDAF CCNC(=O)C=CC=C[C@@H](O)Cc1ccc(OC)c(OC)c1 2356409055 XAJXBWHLLVMCFS-CQSZACIVSA-N 305.374 1.856 0 1 DDAF CNC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O 8608956 KXBTZEXLUKONDG-UHFFFAOYSA-N 316.336 1.428 0 1 DDAF CNS(=O)(=O)c1ccc2nc(-c3c(N)n[nH]c3C)sc2c1 114400248 AVXBZMGJOBYYHF-UHFFFAOYSA-N 323.403 1.485 0 1 DDAF CC=C1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@@]12C)[C@H]43 2356473708 OANXKXYNLSBMRI-XWSITRORSA-N 304.298 1.233 0 1 DDAF CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1 29048182 UJZVTGOPYAKBIB-UHFFFAOYSA-N 319.336 1.842 0 1 DDAF CC(C)C[C@@H]1COc2cc(NCCO)ccc2S(=O)(=O)N1 72121992 SDYFJZMQHMDDJB-GFCCVEGCSA-N 314.407 1.176 0 3 DDAF O=C1c2c(O)cc(O)cc2O[C@@H](c2cc(O)cc(O)c2)[C@H]1O 14643761 SRHDEHLQIMAWNV-GJZGRUSLSA-N 304.254 1.186 0 1 DDAF biogenic COC(=O)C[C@@]1(O)c2ccccc2-n2c1nc1ccccc1c2=O 40380373 CGMNLIDQBYRXFP-GOSISDBHSA-N 322.320 1.498 0 1 DDAF NC(=O)c1ccc2[nH]c3ncnc(N4CCC[C@H](O)C4)c3c2c1 221385098 HZZIFPTYZVDABO-JTQLQIEISA-N 311.345 1.171 0 1 DDAF COC(=O)[C@@H](NC(=O)c1cnc2ccccc2c1Cl)[C@@H](C)O 40848367 UVRJXTHXFYRVTJ-OQPBUACISA-N 322.748 1.540 0 1 DDAF Cc1cnc(N2C[C@H](C)O[C@H](C)C2)nc1N[C@@H]1CCSC1=O 82203425 QOXZUXWVLJBSKC-GRYCIOLGSA-N 322.434 1.843 0 1 DDAF CO[C@@]12C[C@]3(CC[C@H]1O)C[C@H]1c4c(cc(O)c(c43)O2)CCN1C 238733896 QBOCZBFZMRLKDH-BIWMPGTGSA-N 317.385 1.843 0 1 DDAF CCCN1CN[C@H]2[C@H](C1)C(=O)NC(=O)N2c1ccccc1F 618011938 DPNKBECFCNJAPO-GXFFZTMASA-N 306.341 1.097 0 1 DDAF C[C@]1([C@H](OC(=O)c2ccc(F)c3ccccc23)C(N)=O)CO1 473114103 LYVDVAYYWVHEKM-CZUORRHYSA-N 303.289 1.779 0 1 DDAF NS(=O)(=O)c1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1 586895782 YPGAYNFJGJQHFN-UHFFFAOYSA-N 303.343 1.370 0 1 DDAF C[C@@H]1C(=O)O[C@H]2C[C@@H]3[C@@H](O)CCC[C@@H]3[C@]3(CCC(=O)OC3)[C@H]21 685935646 FQIJIXDHDJNSIE-OEUXZGCXSA-N 308.374 1.668 0 1 DDAF biogenic,in-vitro COc1cc(CNC(C)=O)ccc1OC[C@@H](O)CNC(C)(C)C 169335406 DXXNUACROZRLKS-AWEZNQCLSA-N 324.421 1.459 0 1 DDAF COc1ccc2c3c1O[C@H]1[C@@H](O)[C@@H]4C[C@@H]4[C@@H]4[C@H](C2)N(C)CC[C@@]341 169337679 NZDWKUUQWLATLC-LYSZKWAGSA-N 313.397 1.581 0 1 DDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3cccs3)[C@@H]2O)c1 2356338728 CGHHLUMIPQUQSM-QTVXIADOSA-N 321.402 1.069 0 1 DDAF COc1ccc(NC(=O)CSc2nc(=O)cc(O)n2C)cc1 100506832 RACYGYACQNBNRL-UHFFFAOYSA-N 321.358 1.225 0 3 DDAF COc1ccc(C(=O)NN2C(=O)N[C@]3(CC3(C)C)C2=O)cc1 66259827 XLUGGZLIHJDXNO-OAHLLOKOSA-N 303.318 1.061 0 1 DDAF CCOC(=O)c1scnc1OC[C@H](O)CNC(C)(C)C 27754280 NVDIKILVRRRQKW-SECBINFHSA-N 302.396 1.448 0 1 DDAF CCOP(=O)(/C=C/Cn1cc(C)c(=O)[nH]c1=O)OCC 66111776 QRZIBZXVWRHQAG-SOFGYWHQSA-N 302.267 1.625 0 1 DDAF Cn1ccnc1-c1nc(N)nc2c1cnn2Cc1ccccc1F 29046282 KYXOBFWXGDFNOK-UHFFFAOYSA-N 323.335 1.996 0 1 DDAF O=C1CCc2cc(S(=O)(=O)Nc3ccncc3)ccc2N1 36382863 FUNIHFPIMHDBBB-UHFFFAOYSA-N 303.343 1.767 0 1 DDAF O=C(c1coc(-c2ccc3c(c2)OCO3)n1)N1CCNCC1 82086305 ZMSWWJOAIVCOTB-UHFFFAOYSA-N 301.302 1.116 0 1 DDAF O=C(O)C[C@@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1 95675449 BUQXSKBONOCLOA-RWMBFGLXSA-N 308.334 1.191 0 1 DDAF C[C@@H]1OC[C@H]2[C@@H]3Nc4ccccc4[C@@]34CCN3C[C@@H]1[C@@H]2C[C@]34O 238777087 BDVLWZCZMDYYQE-LAYZUDENSA-N 312.413 1.797 0 1 DDAF C[C@H](NC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C)C1CC1 618012446 KLYIPJQNWKSCAZ-DZJQYVJYSA-N 316.405 1.109 0 1 DDAF CCOc1ccccc1OCc1nc2c(O)nc(N)nc2[nH]1 587781203 SEXCQTDOUIHOJH-UHFFFAOYSA-N 301.306 1.618 0 1 DDAF Cc1cc(Br)c2[nH]c([C@H](O)[C@@H](O)C(=O)O)nc2c1 586884888 BAFDLWMQYXDYRA-RKDXNWHRSA-N 315.123 1.113 0 1 DDAF CCNC(=S)Nc1cc(-n2cnc(CN(C)C)c2)ncn1 1772600997 ZYRHWSXULGFCCS-UHFFFAOYSA-N 305.411 1.030 0 1 DDAF COC(=O)/C(=C/c1ccc(OC)cc1)CCP(=O)(O)O 1772571955 KWIXXCKVDIPUDX-PKNBQFBNSA-N 300.247 1.819 0 1 DDAF O[C@@H](COc1cccc(CN2CCCC2)c1)CN1CCOCC1 11816468 NOFOPXAFEDLPBE-QGZVFWFLSA-N 320.433 1.354 0 1 DDAF C[C@@H](C(=O)NC1CCCCC1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 13856216 DVTPMYCKKDOAJR-QIRZIZBZSA-N 316.401 1.631 0 1 DDAF C[C@@H]1CCCC[C@H]1NC(=O)c1c(O)n2ccccc2nc1=O 16689977 USTBAVISBMETAE-GHMZBOCLSA-N 301.346 1.709 0 3 DDAF CCc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C 169335502 ZCPYIFYGIYVMLW-UHFFFAOYSA-N 300.337 1.935 0 1 DDAF O=C(NCCCCc1ccccc1)n1c2c(oc1=O)CNCC2 1857559663 DOOSJRJWDFMUGK-UHFFFAOYSA-N 315.373 1.668 0 1 DDAF Nc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1I 100047902 FUKKHCVWQVFMPA-NQMVMOMDSA-N 315.158 1.876 0 1 DDAF CCC=CC(C(=O)O)=C(C)[C@@H]1CN[C@@H](C(=O)O)[C@H]1CC(=O)O 2356543669 QSLNGRRENQSFEN-GMXVVIOVSA-N 311.334 1.117 0 1 DDAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(C(C)=O)cc3CC[C@@H]12 28240536 AXAVDGSQIPZJCF-GJZGRUSLSA-N 302.330 1.665 0 1 DDAF CC(=O)O[C@H]1[C@@H]2[C@H](C=C(C)C[C@@H](O)C=C(C)[C@H]1O)OC(=O)[C@H]2C 2356642605 NGHPFEYEWRBDIR-UZTGAATQSA-N 324.373 1.114 0 1 DDAF COc1ccc([C@]2(O)COc3cc(O)cc(O)c3C2=O)c(O)c1 14645808 MPHUIXUWWQSYED-MRXNPFEDSA-N 318.281 1.275 0 1 DDAF biogenic CNC(=O)[C@H](c1csnn1)[S@@](=O)c1ccc(Cl)cc1 40577188 WYJSRIKEXHNXGH-APBUJDDRSA-N 315.807 1.786 0 1 DDAF Cc1nc2c(C(=O)NCC(=O)O)nccc2n1-c1ccccc1 40949363 KKQBOTWYAPMCCL-UHFFFAOYSA-N 310.313 1.543 0 1 DDAF COc1ccccc1[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O 473155168 PQHSLYFMDKGODY-HOTGVXAUSA-N 302.282 1.784 0 1 DDAF Cc1nc(CN2C[C@@H]3CN(C(=O)NC(C)C)C[C@H]3C2=O)cs1 299843688 WMFOCGNUXBCDGL-DGCLKSJQSA-N 322.434 1.460 0 1 DDAF CC(=O)Nc1cccc(Cc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1 587241927 FOJJPLQUVQXAAU-UHFFFAOYSA-N 316.752 1.920 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2ccc(F)c(Br)c2[nH]1 586889896 MALKDGYOAUWJND-RXMQYKEDSA-N 317.114 1.843 0 1 DDAF Cc1ccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2n1 587140083 BMUWBNWTCDLRRR-UHFFFAOYSA-N 306.322 1.720 0 1 DDAF COC(=O)c1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2c1OC 587044396 VLSGYUNEBANZOY-SECBINFHSA-N 321.358 1.262 0 1 DDAF CCS(=O)(=O)NCCCc1nc2cc(F)c(F)cc2[nH]1 586941938 FJQINMRCYBBZIR-UHFFFAOYSA-N 303.334 1.713 0 1 DDAF O=c1oc2ccccc2c2ncn(CCCN3CCOCC3)c12 1772584362 IDHPELHRSOLQMN-UHFFFAOYSA-N 313.357 1.865 0 1 DDAF CNC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C 13447534 AGRUAOWCMFFFHK-LJISPDSOSA-N 302.374 1.441 0 1 DDAF C#CC#CC#C[C@H](O)[C@H]1OC(=O)O[C@@H]1CCCCCCC(=O)O 13540439 YKIOQZBNOCGEOJ-SQWLQELKSA-N 318.325 1.317 0 1 DDAF biogenic Cc1[nH]n(N2C=c3ccccc3=CC2)c(=O)c1-c1ccccc1 169325760 GHIMVJDYIXDMTI-UHFFFAOYSA-N 303.365 1.322 0 1 DDAF COCCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@@H]1c1ccccc1 169690507 PMJPPOJBOXGKJS-UONOGXRCSA-N 314.345 1.779 0 1 DDAF COc1ccc(/C=C2\N=C(N3CCC[C@H](CO)C3)NC2=O)cc1 1649737 IUVAWDVDMAMFQQ-GRRFOWRYSA-N 315.373 1.226 0 1 DDAF CN1C[C@H]2CN(C(=O)NC3CCCCC3)CCN2C(C)(C)C1 2356411621 URTHDJAHBYZTHJ-HNNXBMFYSA-N 308.470 1.739 0 1 DDAF O=C(NCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1nccs1 3905341 NLFLVZUKOLZUEG-YNFQOJQRSA-N 318.358 1.029 0 1 DDAF CCCn1c(C)nc2c(N(CCOC)CCOC)nc(C)nc21 7991910 KPXMXMLOETTWAP-UHFFFAOYSA-N 321.425 1.952 0 1 DDAF COC(=O)[C@H]1N=C(SC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 102998938 KTAYFMJTMNBLMY-VWYCJHECSA-N 318.354 1.109 0 1 DDAF CC(C)CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@@H]1O 2356296564 MNCOBECJQKBFIZ-UUAJXVIYSA-N 317.389 1.308 0 1 DDAF Cc1noc([C@H](C)NC(=O)COc2ccccc2)c1C(=O)O 2356299681 LVMIYHCHGHWSLZ-JTQLQIEISA-N 304.302 1.937 0 1 DDAF O=CN(C=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 26185009 KXQTWSPDXOECBQ-UHFFFAOYSA-N 315.306 1.183 0 1 DDAF N=C(N)Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1 29314733 FNYCEHYXLVLJLS-UHFFFAOYSA-N 308.139 1.505 0 1 DDAF CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1 61904295 UMXBPERNLATPTL-GFCCVEGCSA-N 318.373 1.794 0 3 DDAF Cn1cnc([C@]2(O)C[C@H]3C(=O)CC[C@@H](O)N2c2ccccc23)c1 2356567048 FMVLFEYQBDJKSY-CSMYWGQOSA-N 313.357 1.240 0 1 DDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCC(C)(C)C)n1 2356650723 PQPFKWUBUJPAQN-JJXSEGSLSA-N 307.438 1.321 0 1 DDAF CC(=O)O[C@@H]1C[C@@H]2O[C@@]34C=C(C)CC[C@]3(C)[C@]1(C)[C@@]2(CO)O4 2356674517 LQGKPIOCOMRQQA-IZKTWJBDSA-N 308.374 1.931 0 1 DDAF O[C@@H]1[C@H](NC2CCC2)[C@H]2CO[C@@H](O2)[C@H]1n1cnc2ccccc21 2356679653 ZCWXWIYOHUBBEO-UUAJXVIYSA-N 315.373 1.204 0 1 DDAF CC(=O)OCCC(=O)[C@@H]1[C@@H]2CC[C@H](C)[C@H](O)[C@@H]2C=C[C@]1(C)O 2356800643 QFCMNBMDGYCRSX-OZBWPDCZSA-N 310.390 1.469 0 1 DDAF CC(=O)c1[nH]c2ccccc2c1NC(=O)C(=O)N=c1cc[nH]cc1 1911575892 NYGUXFQDDVAYDX-UHFFFAOYSA-N 322.324 1.765 0 1 DDAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2N=O 195233814 JPXPPNDOWXIQHA-FQUUOJAGSA-N 318.329 1.919 0 1 DDAF O=c1cc(CO)n(C2CC2)c2cc(N3CCNCC3)c(F)cc12 95595977 WDHMRPRDQUJEIR-UHFFFAOYSA-N 317.364 1.377 0 1 DDAF O=C1NC(=O)[C@H](C(=O)NCc2ccc(F)cc2)c2ccccc21 96914346 JAMOPDDNNAPQSV-AWEZNQCLSA-N 312.300 1.496 0 1 DDAF CCOC(=O)[C@@H]1C(=O)N[C@@]23CCC[C@@H]2[C@H]1c1ccccc1O3 250670537 LTBOSOCGPQIKMW-MBMVNNNZSA-N 301.342 1.968 0 3 DDAF O[C@H]1[C@@H](NCc2ccc(-c3ccccc3)cc2)C=C[C@@H](O)[C@H]1O 261104013 HBOGTVGMKJOXLA-ZSYWTGECSA-N 311.381 1.464 0 1 DDAF CS(=O)(=O)N1C[C@]2(CCN(C3COC3)C2)Cc2ccccc21 299850680 CQVTUNAOTGAHDS-MRXNPFEDSA-N 322.430 1.100 0 1 DDAF CC(=O)Nc1ccc(-c2ncnc3c2cc(C(N)=O)n3C)cc1 653849260 APLUVSDJOJLJMG-UHFFFAOYSA-N 309.329 1.693 0 1 DDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccnc(O)c2[nH]1 586946436 XUDOFEZREAIWGN-UHFFFAOYSA-N 322.346 1.281 0 1 DDAF Cn1nnc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1C(F)F 587129198 TVTNDGGFFXPYLD-UHFFFAOYSA-N 300.660 1.104 0 1 DDAF COC(=O)C[C@H](C)Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1 587784406 GUYOYFQFHALVCS-SECBINFHSA-N 310.375 1.708 0 1 DDAF CCN1C=CN(CO[C@H](C)[C@@H](C)S(C)(=O)=O)C1=CN=O 1857561678 FCOVSLSJUDMUAD-GHMZBOCLSA-N 303.384 1.456 0 1 DDAF COCCN1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C 13816392 AUHFYJRIJOBVOL-XBFCOCLRSA-N 306.362 1.577 0 3 DDAF COc1ccc(-n2nc(C(N)=O)c3c2-c2c[nH]nc2CC3)cc1 14945794 SJCAIGIQEIAUQR-UHFFFAOYSA-N 309.329 1.469 0 1 DDAF COc1ccc(NC(=O)[C@@H]2CN(c3ccccc3)C(=O)C2=O)cc1 169344686 HXOXFVKDOKJBQH-OAHLLOKOSA-N 324.336 1.866 0 1 DDAF CN1CCc2c(c(=O)oc3c(C4OCCCO4)c(O)ccc23)C1 1857589955 RKAKENAHSDRIFQ-UHFFFAOYSA-N 317.341 1.922 0 1 DDAF O=C(Nc1ccc2c(c1)OCCO2)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 3634285 CECJSNLAQXUWRR-XCCSTKFXSA-N 317.297 1.051 0 1 DDAF COc1c2c([n+](C)c3c(OC)cccc13)O[C@H](C(C)(C)O)C2 6031946 OQZCPLGYHZLFBM-ZDUSSCGKSA-N 304.366 1.756 0 1 DDAF CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)O)[C@@](O)(CS(=O)(=O)O)CC1 26831820 ATJUNJLOOOPBEA-QPSCCSFWSA-N 318.435 1.759 0 1 DDAF CNS(=O)(=O)c1ccc2sc(-c3c(C)n[nH]c3N)nc2c1 114399050 APFBVXINUQILDJ-UHFFFAOYSA-N 323.403 1.485 0 1 DDAF O=S1(=O)CCN(c2nccc(NCc3ccccc3)n2)CC1 71318010 YTXUYRIMCMYXHU-UHFFFAOYSA-N 318.402 1.324 0 1 DDAF COc1cc2c(cc1O)[C@H]1c3ccc(O)cc3OC[C@]1(O)C2 13379112 RDWWRPSMRUBPHK-IAGOWNOFSA-N 300.310 1.918 0 1 DDAF biogenic CC(=O)C[C@]12OC[C@H](COC(=O)c3ccccc3)[C@@H]1CC(=O)O2 14635917 KPLJENFVVZWBMN-GRDNDAEWSA-N 318.325 1.728 0 1 DDAF biogenic CC(=O)Nc1ccc(-c2csc(NC(=O)C(=O)O)n2)cc1 40639490 ZSPUZZXZBZUXBX-UHFFFAOYSA-N 305.315 1.792 0 1 DDAF CNC(=O)[C@H](c1csnn1)[S@](=O)c1cc(C)ccc1C 40584721 ACGVICRZACIKJJ-YUNKPMOVSA-N 309.416 1.750 0 1 DDAF C[C@@]1(c2cc(N[C@H]3CCC[C@H]3O)ccc2F)COCC(N)=N1 142980566 RWCZTUDBYGQJTK-LZWOXQAQSA-N 307.369 1.754 0 1 DDAF C[C@@H]1CCn2cc(nn2)COC[C@H](Cc2ccccc2)NC1=O 95663374 KNXCXNPVRYAHOS-HIFRSBDPSA-N 314.389 1.562 0 1 DDAF C[C@@H](F)[C@@H](N)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587122770 GSAAIHMCONAPDT-PSASIEDQSA-N 316.340 1.980 0 1 DDAF CCOC(=O)[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C=C1C 587559257 HFOXNNGRHBHAHS-SECBINFHSA-N 301.302 1.575 0 1 DDAF Cc1c2c(nn1C)[C@@H](c1ccc3nccnc3c1)N[C@@H](C(=O)O)C2 962715987 TULVMRABXLLGMG-HUUCEWRRSA-N 323.356 1.360 0 1 DDAF O=C(CCc1ccccc1)NN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O 167311284 WHPIPPITHSQJRA-XOUADPBQSA-N 310.353 1.458 0 1 DDAF CN1C[C@H]2CN(C(=O)Cc3ccccc3)CCN2C(C)(C)C1 2356367704 CGXMQVNJDVDTNN-INIZCTEOSA-N 301.434 1.466 0 1 DDAF CC[C@@](C)(NC(=O)c1ccc(=O)[nH]c1)C(=O)NC1CCCC1 8584115 GYOWIBCWJNGXIE-MRXNPFEDSA-N 305.378 1.332 0 3 DDAF O=C(NO[C@H]1CCCCO1)C(=O)NC1C2CC3CC(C2)CC1C3 103236718 UUSPLPZDXJXIRD-BPHCLYMKSA-N 322.405 1.502 0 1 DDAF COC(=O)CCc1c2c(c(C[C@@H](C)N)c3c1OCC3)OCC2 28821722 DKCCRYPEJSCPEB-SNVBAGLBSA-N 305.374 1.552 0 1 DDAF CCc1ccc(O)c(C(=O)c2cc(C(=O)O)c(C)[nH]c2=O)c1 27643681 BTQUONAIADIUJB-UHFFFAOYSA-N 301.298 1.881 0 1 DDAF CC(=O)O[C@H]1[C@@H]2CC(=O)[C@@H]3CCCN4CCC[C@@]2(O)[C@]34C[C@H]1C 2356421655 PZPIHGZQLLYSOU-YRKGFMSESA-N 321.417 1.523 0 1 DDAF NC(=O)c1ccc2[nH]c3ncnc(N4CCC(O)CC4)c3c2c1 33977841 MCACCLVMSYHVPR-UHFFFAOYSA-N 311.345 1.171 0 1 DDAF COC(=O)c1c2c(c3ccccc3c1O)OC(C)(C)[C@@H](O)[C@@H]2O 14594663 ZNHMFNWRNCFYHA-HIFRSBDPSA-N 318.325 1.897 0 1 DDAF biogenic CN[C@@H](C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12)C(C)C 14827219 OQYFURUBPANIIX-XJKSGUPXSA-N 303.406 1.432 0 1 DDAF biogenic COCCN1C(=O)CC[C@]1(C)c1nnnn1Cc1ccccc1 199215029 RBGZLQJXIZRDEG-MRXNPFEDSA-N 315.377 1.205 0 3 DDAF Nc1nc(NC(=O)c2ccccc2)n2nc(-c3ccco3)nc2n1 82155760 JLGTWNQIHBNLLS-UHFFFAOYSA-N 321.300 1.614 0 1 DDAF O=C(N[C@H](Cc1ccccc1)C1CC(O)C1)C1CCOCC1 230610057 AGTIJTKUOWXCNG-OFLPRAFFSA-N 303.402 1.911 0 1 DDAF 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Cn1c(N)nc(CCc2cccc(Br)c2)cc1=O 35995108 QKBCDBDMTIPQQI-UHFFFAOYSA-N 308.179 1.910 0 1 DDAF CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1 33918608 VOWCFIPEUWNGRP-UHFFFAOYSA-N 315.768 1.874 0 1 DDAF COC(=O)N[C@H](/C=C\c1ccccc1)[C@@H](C(C)=O)C(=O)OC 73003327 UGRJGXUZAFZMOI-YWOVDUEISA-N 305.330 1.803 0 1 DDAF Cc1nc(CCN)cc(N2CCC[C@H](Oc3ccccn3)C2)n1 39364149 JLZLOKDMZXGMRH-HNNXBMFYSA-N 313.405 1.729 0 1 DDAF Cc1nc(-c2ncc3c(N4CCCC4=O)ccnc3c2O)n[nH]1 1911572356 YVJZYOBTUCDTDL-UHFFFAOYSA-N 310.317 1.556 0 1 DDAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCCO)ncc23)ccn1 261074617 AQTIFISOXMFPGQ-UHFFFAOYSA-N 312.333 1.442 0 1 DDAF COC(=O)c1cc(Cl)c2[nH]c(-c3cnc(N)nc3O)nc2c1 587253889 SCHLSQUWYZCOFK-UHFFFAOYSA-N 319.708 1.748 0 1 DDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(CN3CCOCC3)cc2[nH]1 587236174 UCSLMOIHGSHCHA-QWHCGFSZSA-N 314.389 1.245 0 1 DDAF COC(=O)C1=C[C@]2(CC1)NC[C@@H]1CC(=O)N(C)c3cccc2c31 963038670 XTEKRBXAWYBIJH-SGTLLEGYSA-N 312.369 1.828 0 1 DDAF C[C@H]1CC(=O)N(CCSCc2ccc(CN(C)C)o2)C1=O 1772584145 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1 DDAF COC(=O)Nc1nc2cc(C(=O)N3CCOCC3)ccc2[nH]1 26024223 ZJAZMBPVBIHWQE-UHFFFAOYSA-N 304.306 1.214 0 1 DDAF CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)P(=O)(O)O 26294223 WQTWWNSPEQVTOS-STQMWFEESA-N 314.322 1.223 0 1 DDAF COc1cc2c(cc1OC)[C@]13C[C@H](O)CCC1=CCN3C[C@@H]2O 2356488695 XAXXFCGTNRAEIH-MRAWALMUSA-N 317.385 1.733 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC3)nc21 26826180 DVGQZGSRNOYAGE-UHFFFAOYSA-N 305.309 1.854 0 1 DDAF CO[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2N(C)c1nccc(C(C)(C)C)n1 2356552345 MOKCLSQUJGFNNJ-MHDGFBEUSA-N 307.394 1.392 0 1 DDAF COc1cc(O)c(C(=O)O)c([C@H]2CC(=O)O[C@@]2(C)CC(=O)O)c1 2356587442 KZCNICMEMSUHNP-PSLIRLAXSA-N 324.285 1.363 0 1 DDAF CC=C1CN2[C@H]3C[C@@]45c6cc(O)ccc6N[C@@H]4[C@H]2C[C@H]1[C@@H]3[C@H]5O 2356784983 QYUHNJGHFHGKPS-OLLAKJDMSA-N 310.397 1.838 0 1 DDAF O[C@H](COC[C@@H]1CCCCO1)CN1CCc2ccccc2C1 219752194 XOCZGQQLSMHODH-ROUUACIJSA-N 305.418 1.991 0 1 DDAF COc1ccc(C2=C(O)/C(=C(/C)C(=O)N(C)OC)OC2=O)cc1 40406990 UFICSZMOJPBZTH-NTEUORMPSA-N 319.313 1.815 0 1 DDAF O=C1N=c2ccccc2=N/C1=C1\N=NNN1Cc1ccccc1 199202763 SKFKDYXMBVNLFW-CCEZHUSRSA-N 304.313 1.023 0 3 DDAF CCCC(CCC)C(=O)O[C@H](C)OC(=O)CCC(=O)CN 45495302 UUINUAMWHPIZEY-LLVKDONJSA-N 301.383 1.943 0 1 DDAF CCOC(=O)[C@H]1CC[C@H](C)c2cc3c(O)nc(O)nc3nc21 587558698 CEDINFCNXHRXDK-YUMQZZPRSA-N 303.318 1.980 0 1 DDAF Cc1c(Br)cnc2[nH]c(C[C@H](O)CC(=O)O)nc12 586888156 HXLKTHKVGPXVMN-LURJTMIESA-N 314.139 1.407 0 1 DDAF CNS(=O)(=O)c1ccc(CCc2nc3cnccc3[nH]2)cc1 586947143 UTUBCNMBAMULLB-UHFFFAOYSA-N 316.386 1.651 0 1 DDAF N[C@@]1(c2nc3c(O)nc(S)nc3[nH]2)C[C@H]1c1ccccc1F 587153994 IKBITIBIRCRVPV-WJWGPLDTSA-N 317.349 1.828 0 1 DDAF N[C@@]1(c2nc3c(O)nc(S)nc3[nH]2)C[C@@H]1c1ccccc1F 587153993 IKBITIBIRCRVPV-UOWDBTKRSA-N 317.349 1.828 0 1 DDAF Cc1cc2c(cc1O)[C@]1(CCC[C@@H](N(C)C)C1)N[C@H](C(=O)O)C2 963471304 NJAGGJYZMXIFIN-QIIPPGSGSA-N 318.417 1.999 0 1 DDAF COC(=O)c1cc(=O)nc(NN=Cc2ccc(OC)cc2)s1 17128529 FCAAAWKVQNSYRG-UHFFFAOYSA-N 319.342 1.745 0 3 DDAF COc1cccc(CNC(=O)c2nc(=O)c3cc(C)[nH]c3[nH]2)c1 202719453 TYPCKUZMTVATJX-UHFFFAOYSA-N 312.329 1.498 0 1 DDAF COC(=O)c1c(NC(=O)N2CCN(C)CC2)sc2c1CCC2 1857569439 UYSBRHRLAYYCDA-UHFFFAOYSA-N 323.418 1.803 0 1 DDAF C[C@@]12CC(=O)[C@H]3C[C@@]1(O)O[C@@H](O2)[C@@H]3OC(=O)c1ccccc1 2356392460 CLFSAVBFICIRCY-UTHQJWEXSA-N 304.298 1.025 0 1 DDAF CC(=O)O[C@H]1C=C(C=CC(C)(C)O)[C@H](OC(C)=O)C[C@@]1(C)O 2356349306 BWCNZEJDTPEDRZ-IJEWVQPXSA-N 312.362 1.258 0 1 DDAF O=C1C[C@@H](n2nnnc2-c2ccccc2Cl)[C@@H]2CO[C@@H]1O2 101084429 ZILWLYWWNDPPOD-SUZMYJTESA-N 306.709 1.249 0 1 DDAF CC[C@H]1C(=O)N(C(=O)OCc2ccccc2)[C@H]1OCC(=O)O 27627787 NGPZOFVVHCJQEZ-FZMZJTMJSA-N 307.302 1.619 0 1 DDAF CS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(F)cc2)cc1 66099305 CMDVIXPVUCWVBP-UHFFFAOYSA-N 318.333 1.872 0 1 DDAF CC(=O)O[C@@H]1[C@H](O)C(C)=C[C@H](O)CC(C)=C[C@@H]2OC(=O)[C@H](C)[C@H]21 2356642604 NGHPFEYEWRBDIR-OHBNZRHCSA-N 324.373 1.114 0 1 DDAF CC(=O)O[C@@H]1C[C@@H]2O[C@@]34C=C(C)CC[C@]3(C)[C@@]1(C)[C@@]2(CO)O4 2356674516 LQGKPIOCOMRQQA-IAFLNBNSSA-N 308.374 1.931 0 1 DDAF COC(=O)[C@@H]1c2c(oc3cc(C)cc(O)c3c2=O)OC=C[C@H]1O 2356680754 SXJQWEKVIZXNTB-PELKAZGASA-N 318.281 1.331 0 1 DDAF COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)C[C@@H](O)C3 4716482 HMBXOSGHDRHNNU-JTQLQIEISA-N 316.309 1.836 0 1 DDAF biogenic CCNCC(=O)Nc1ccc([C@@H]2NC(=O)Cc3ccccc32)cc1 33823675 AQFAQLIHVNBKGT-IBGZPJMESA-N 323.396 1.996 0 1 DDAF COC[C@H]1CCCN1c1cc(N)nc(-n2nc(C)cc2C)n1 40919288 JYIMVDSGZBYVOH-GFCCVEGCSA-N 302.382 1.477 0 1 DDAF O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)CN1CCCCC1 45393392 DJCHWVDAPJYQPQ-OAHLLOKOSA-N 313.401 1.342 0 1 DDAF O=C(NCCc1ccccn1)C1=CCC[C@@H]1C(=O)N1CCCC1 40762259 GQSNPMFVZJSXQK-INIZCTEOSA-N 313.401 1.699 0 1 DDAF COc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1 144452387 ASNGZZPPMAXHSB-ZDUSSCGKSA-N 313.361 1.875 0 1 DDAF CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1O 263590536 RRYXRNXOHMGYOQ-RBGFHDKUSA-N 324.373 1.456 0 3 DDAF O=C(NCc1cccc(Cc2nn[nH]n2)c1)c1cccc(F)c1 621430561 ZYANBEXNHVHPPO-UHFFFAOYSA-N 311.320 1.860 0 1 DDAF O=C(Nc1cccnc1)[C@H]1C[C@H]2OCC[C@@H]2N(CC2CC2)C1 299843462 RWLVFDQCBGDWEJ-CWRNSKLLSA-N 301.390 1.910 0 1 DDAF CCCc1c(O)ccc2c1O[C@](C)([C@](C)(O)C(=O)OC)CC2=O 587476330 BRRDTGUWELEUBQ-DLBZAZTESA-N 322.357 1.993 0 1 DDAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(N)c(N)cc2[nH]1 587093785 GVSOZWPBCRNUQH-RXMQYKEDSA-N 301.272 1.857 0 1 DDAF O=C1Oc2ccccc2C(=O)[C@H]1CN1C(=O)c2ccccc2C1=O 957743279 UALYRWWUVVGODN-CYBMUJFWSA-N 321.288 1.701 0 1 DDAF CC(C)[C@H](NCc1nnnn1CCCc1ccccc1)C(=O)O 1857539761 IZWNBCSYCSIDRX-HNNXBMFYSA-N 317.393 1.505 0 1 DDAF O=C(Nc1ccccc1)N[C@@H]1CN[C@H](C(=O)N2CCSC2)C1 28642282 VCQXILDWDGUDPR-STQMWFEESA-N 320.418 1.072 0 1 DDAF CNC(=O)[C@@H]1CCC[C@H]1n1cnc2c(NC3CC3)ncnc21 29132610 IUNQQGMGEJDDHC-GHMZBOCLSA-N 300.366 1.488 0 1 DDAF COc1ccc(-n2sc3c(OC)nc(OC)nc3c2=O)cc1 26829033 BXEWKMIHXSBUJM-UHFFFAOYSA-N 319.342 1.868 0 1 DDAF CC[C@H](C)[C@H](CO)NC(=O)[C@H](C)N1Cc2ccccc2C1=O 2356760995 XOKIAMNUOCHMES-HUBLWGQQSA-N 304.390 1.554 0 1 DDAF N=C1NC[C@H](CCNC(=O)c2cc3c(cn2)[nH]c2ccccc23)N1 14767537 YGFACAUGZLLRPQ-JTQLQIEISA-N 322.372 1.332 0 1 DDAF biogenic COc1c(OC[C@@H](O)C(C)(C)O)cc2oc(=O)ccc2c1O 14776096 MBNLVIXQRQMLBE-LLVKDONJSA-N 310.302 1.018 0 1 DDAF biogenic CCOc1cc(/C=C/CO)ccc1OC[C@@H](O)CNC(C)C 40465824 UXRHLSZSVHALGF-NFAHFFEMSA-N 309.406 1.829 0 1 DDAF CC(=O)NCCn1c(C2CC2)nc2c(NCC3CC3)ncnc21 82186032 SRTRXGAHPJXVDI-UHFFFAOYSA-N 314.393 1.662 0 1 DDAF C[C@@H]1Oc2ccc(CN3CCC(N(C)C)CC3)cc2NC1=O 96274129 ZWBJNDNUMVKDNM-LBPRGKRZSA-N 303.406 1.932 0 1 DDAF c1ncc([C@@H]2C[C@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1 96915338 XTWPCGAWTWUDSI-UWWQBHOKSA-N 317.433 1.648 0 1 DDAF CCOC(=O)[C@H](N=O)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428119 HRMKACNJVNOCNK-FUEDEBDSSA-N 319.313 1.899 0 1 DDAF Cc1nc(Br)sc1-c1nc2c[nH]c(=N)[nH]c-2n1 587011158 LMBYRIKXFPFFMF-UHFFFAOYSA-N 311.168 1.911 0 1 DDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1 587970408 GVGGNIOXWDJVRL-FPFOFBBKSA-N 316.100 1.764 0 1 DDAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2nccnn2)N1 963226296 LGAJZMHBUVCXPL-KBPBESRZSA-N 307.313 1.108 0 1 DDAF O=c1ccc(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)n[nH]1 11536206 WGSUFIBFKNDTGJ-UHFFFAOYSA-N 309.734 1.737 0 1 DDAF O=C(N[C@@H]1CC(=O)N(Cc2cccc(F)c2)C1)c1csnn1 12300283 GRZWZCITYUCINV-LLVKDONJSA-N 320.349 1.208 0 1 DDAF O=C(O)c1cc(NC(=O)c2ccc(CO)cc2)cc(C(=O)O)c1 14113781 SQIGOELNQDNLQG-UHFFFAOYSA-N 315.281 1.828 0 1 DDAF Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccccc2)o1 169321409 DCKNANZRLHXMQY-UHFFFAOYSA-N 306.214 1.987 0 1 DDAF CCCC(=O)N1CCc2cc(S(N)(=O)=O)c(Cl)cc21 169339076 DAFKSKSCYPMOSJ-UHFFFAOYSA-N 302.783 1.677 0 1 DDAF CC(=O)c1ccccc1NC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@H]1C(=O)O 169691146 KRSGOHOGXBDPAJ-IGQOVBAYSA-N 303.314 1.706 0 1 DDAF CN1C=CN(CO[C@H]2CCCC[C@H]2S(C)(=O)=O)C1=CN=O 1857535494 BVLLTCMJXRNRAB-NWDGAFQWSA-N 315.395 1.600 0 1 DDAF OCc1ccc(CNc2ncnc3c2ncn3[C@@H]2CCCO2)o1 1857651645 VMUPICQOWVXHSP-LBPRGKRZSA-N 315.333 1.833 0 1 DDAF C[C@]1(C(=O)N2CCOCC2)CON=C1c1ccc(Cl)cc1 768771 PONBIKFYMHFSPP-HNNXBMFYSA-N 308.765 1.939 0 1 DDAF NC(=O)c1cc(-c2ccnc(N)n2)n(CCO)c1-c1ccccc1 64503806 SEMHCXMXNWGUOF-UHFFFAOYSA-N 323.356 1.286 0 1 DDAF CC[C@H](OC(C)=O)[C@](C)(OC)[C@@H](OC(C)=O)[C@@H](C)C(=O)O 2356450002 FUJMBIYSLBNTQE-JRQIVUDYSA-N 304.339 1.386 0 1 DDAF CC(=O)O[C@@H]1CCN2CCC[C@@H]3C(=O)C[C@H]4[C@H](O)[C@H](C)C[C@]32[C@H]14 2356539222 GTFUJLHSAUGZAA-XAFAMCBCSA-N 321.417 1.379 0 1 DDAF CN1C[C@H]2CN(C(=O)COc3ccccc3)CCN2C(C)(C)C1 2356661518 FDMFBKLTCDDTHV-HNNXBMFYSA-N 317.433 1.302 0 1 DDAF COC[C@]1(O)CC[C@H](C(C)C)[C@@H]2C=C(C(=O)O)COC(=O)[C@H]21 2356719721 GDHHKCMRHUSLJA-LMOYCYGVSA-N 312.362 1.230 0 1 DDAF Nc1ncnc2c1ncn2C[C@@H]1CN1Cc1ccc(Cl)cc1 66075979 WWYURHBOXNRXHB-SXWUCCAISA-N 314.780 1.946 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)cc21 34646460 QQFPUSYNHBBAQZ-UHFFFAOYSA-N 319.336 1.396 0 1 DDAF CC(=O)O[C@H]1CCN2CCC[C@@H]3C(=O)C[C@@H]4C[C@@H](C)C[C@@]32[C@@]41O 34827764 MCFUSSOZBQRLFQ-RDGVDZNASA-N 321.417 1.523 0 1 DDAF biogenic,in-vitro COc1cccc2oc3c(N4CCN(C)CC4)nc(N)nc3c12 73158495 MBSCQLGLPXUFLJ-UHFFFAOYSA-N 313.361 1.719 0 1 DDAF Nc1ncnc2[nH]c([C@@H](N)Cc3c[nH]c4ccc(F)cc34)nc12 587176027 ZMAGSKNTPFRQTK-JTQLQIEISA-N 311.324 1.798 0 1 DDAF CS(=O)(=O)/C=C/c1nc2ccnc(Br)c2[nH]1 586923582 QWBSZFWTKANJCT-HWKANZROSA-N 302.153 1.736 0 1 DDAF Nc1cc(C(=O)O)ccc1Cc1nc2c(Cl)ncnc2[nH]1 587248993 DWMYNBLXHICMIX-UHFFFAOYSA-N 303.709 1.878 0 1 DDAF COCCN1CC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435643 HLPWTVXRENTVRM-DYVFJYSZSA-N 303.358 1.534 0 1 DDAF O=C(O)c1cc(CCn2cnc3c2NC=NC[C@H]3O)cs1 13807625 HLHDOBTYPKHHAZ-SECBINFHSA-N 306.347 1.373 0 1 DDAF O=C(NC[C@@H]1CCCO1)c1nnc(Cc2ccc(F)cc2)o1 4928942 UAHVQYWSKWDQBF-LBPRGKRZSA-N 305.309 1.708 0 3 DDAF CCCCNC(=O)[C@@H]1Cc2ccccc2N1C(=O)C[C@H](N)CC 26152533 LRQQXHAERBCTNC-ZBFHGGJFSA-N 317.433 1.988 0 1 DDAF COc1ccc2c3c1O[C@H]1[C@@H](O)[C@@H]4C[C@@H]4[C@H]4[C@@H](C2)N(C)CC[C@]314 27857901 NZDWKUUQWLATLC-RBTRTSLOSA-N 313.397 1.581 0 1 DDAF C[C@H](O)[C@H]1CCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 2356786506 AUXDEJONYQAXNK-LKFCYVNXSA-N 308.330 1.690 0 1 DDAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(C(=O)O)CCC(=O)N12 14724405 QFAPSFPLQMKXBA-BDJLRTHQSA-N 314.297 1.080 0 1 DDAF biogenic N=c1c(C(N)=O)cc(Br)cn1Cc1ccccc1 196613125 GQULVLPXMMGBTN-UHFFFAOYSA-N 306.163 1.877 0 1 DDAF NCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1 95920761 ZOJIHHOGTNVURO-UHFFFAOYSA-N 314.370 1.373 0 1 DDAF in-vitro COc1cc(N)c(-c2ccc3c(O)nc(O)nc3n2)cc1OC 587556675 YYOJBTATZRTUID-UHFFFAOYSA-N 314.301 1.702 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](C(=O)O)NC1)[C@@H](C2)C3=O 587439718 MQYOGPICKNMBRF-MMPTUQATSA-N 303.314 1.018 0 1 DDAF CC(=O)NC1(c2nc3c(O)nc(S)nc3[nH]2)CCC(C)CC1 587234760 VBVTVDMKFACGMX-UHFFFAOYSA-N 321.406 1.889 0 1 DDAF COc1ccccc1C1=C(Nc2cccc(O)c2)C(=O)NC1=O 14945991 HFIYFKUCCHWYDX-UHFFFAOYSA-N 310.309 1.880 0 1 DDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2N=O 169339031 JPXPPNDOWXIQHA-RFQIPJPRSA-N 318.329 1.919 0 1 DDAF N[P@](=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1 1857594671 JYQGMEIZPFBRJR-LJQANCHMSA-N 312.287 1.190 0 1 DDAF COc1ccc([C@@]2(O)COc3cc(OC)ccc3C2=O)c(O)c1 1857644720 PNUNTMYMHUTMPJ-KRWDZBQOSA-N 316.309 1.872 0 1 DDAF N=c1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)[nH]1 1857749349 ATKFBNRLKAPCDM-UHFFFAOYSA-N 320.740 1.044 0 1 DDAF CCNC(=O)NC[C@@H]1Cn2c(-c3ccccc3)cnc2CO1 2356299159 ACLYADADPPHRTB-CYBMUJFWSA-N 300.362 1.768 0 1 DDAF CCCNC(=O)C1=CC(c2ccc(C)cc2)=NS(=O)(=O)N1C 6800280 HTEAIISYGOLPKW-UHFFFAOYSA-N 321.402 1.384 0 1 DDAF Oc1c2nc3ccc(F)cc3c-2ncn1CCN1CCOCC1 8606872 JQPOLSPYNDRZSQ-UHFFFAOYSA-N 316.336 1.713 0 1 DDAF CC(=O)Nc1ccc(OC[C@@H](O)[C@@H](C)NC(C)(C)CO)cc1 28768493 WRHUKDFIQNYVQN-IAQYHMDHSA-N 310.394 1.134 0 1 DDAF CCCCC[C@H](O)C=C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1CCC(=O)O 2356742042 NPXVWXIFJJRRLX-AHDPXTMNSA-N 300.395 1.707 0 1 DDAF C1=c2c([nH]c3ccccc23)=C2[C@H]3CC[C@@H]([C@@H]4CCCN[C@H]34)N2C1 2356825193 AIIXSQZOCURLOD-LAQRGFTBSA-N 305.425 1.533 0 1 DDAF O=c1[nH]c2nonc2nc1Nc1cccc(OC(F)(F)F)c1 1911581814 GYVYGDFUXWRPOU-UHFFFAOYSA-N 313.195 1.948 0 1 DDAF CC[C@@H](C)CNc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C 82203261 KIEHHDOGIUJEFI-YPMHNXCESA-N 305.426 1.945 0 1 DDAF CNC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 253638700 AGRUAOWCMFFFHK-KBUPBQIOSA-N 302.374 1.441 0 1 DDAF COc1ccc(CSc2nc3c(O)nc(N)nc3[nH]2)cc1 653903300 BHVZVQQBJFXSHM-UHFFFAOYSA-N 303.347 1.942 0 1 DDAF COC(=O)c1cc2[nH]c([C@H]3CSCC(=O)N3)nc2cc1OC 587044559 YSJINRZPFCBJFL-SNVBAGLBSA-N 321.358 1.262 0 1 DDAF COc1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2n1 586966569 IYZGLCDENIKNFV-UHFFFAOYSA-N 305.319 1.460 0 1 DDAF CC(=O)Nc1cccc(Cc2nc3c(O)nc(S)nc3[nH]2)c1 587241892 CSCVHVGCCAWYRQ-UHFFFAOYSA-N 315.358 1.896 0 1 DDAF Cc1c(C(=O)n2ncc3ccc(Cl)cc3c2=O)cnn1C 587653429 VXVHLAQDFPHWEE-UHFFFAOYSA-N 302.721 1.780 0 1 DDAF C[C@@]1([C@@H](O)[C@H](O)CO)CC(=O)c2ccc3c(c2O1)CCCC3 587533641 SBGZIARIQXNADC-PVAVHDDUSA-N 306.358 1.003 0 1 DDAF COCCNC(=O)[C@H]1CC(c2ccccc2C(F)(F)F)=NO1 12726495 ZYXYMFMKEBIKCZ-GFCCVEGCSA-N 316.279 1.961 0 3 DDAF CCOC(=O)C1=NO[C@@H](c2ccc(N3CCNCC3)cc2)C1 40405340 IZHRLYSFXSHTCC-OAHLLOKOSA-N 303.362 1.477 0 1 DDAF Cn1c(=O)cc(NNc2ccc(Cl)c(Cl)c2)[nH]c1=O 1646780 FAOJFOCQYMFFCE-UHFFFAOYSA-N 301.133 1.819 0 1 DDAF C[C@H](CCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O 2356345235 MZJGOAYSXTVLMG-UTGUJQJDSA-N 316.394 1.840 0 1 DDAF CCCC(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4497536 YEWUDOGDXXWZJV-NSHDSACASA-N 304.346 1.479 0 1 DDAF CC1=NS(=O)(=O)c2cnccc2N1N1[C@H]2CCC[C@H]1CC2 100992841 RTFHIGIVIHLOCT-RYUDHWBXSA-N 306.391 1.941 0 1 DDAF Nc1nc(=O)n(C/C=C\CNC(=O)c2ccc(F)cc2)cc1F 58590695 LYCTYJSLPJGMMJ-UPHRSURJSA-N 320.299 1.090 0 1 DDAF C[C@H](Cn1ccnc1)Cn1nnc2ccc(Cl)cc2c1=O 26381601 QMCIFBDOSUSQOT-SNVBAGLBSA-N 303.753 1.978 0 1 DDAF C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@H](O)[C@@H]3[C@]1(O)CC[C@H]2O 2356517154 YZWSPZJJKYCEKE-SISKNIMQSA-N 304.386 1.695 0 1 DDAF Nc1nc(O)c(N=O)c(NCCCOc2ccc(O)cc2)n1 27721248 BUHRGIKFMSCDJH-UHFFFAOYSA-N 305.294 1.749 0 1 DDAF CN(C)[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(C(C)(C)C)n1 2356702949 DLNCFPAHZPKBJE-BARDWOONSA-N 307.438 1.236 0 1 DDAF CO[C@@H]1CC=C2CCN3CCC[C@@]4(O)COC(=O)C=C4[C@]23C1 14650562 WRIFUPYHCNPXOZ-XYPHTWIQSA-N 305.374 1.174 0 1 DDAF biogenic COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(N)=O 40429162 QRFLXLOCJNJKEJ-UHFFFAOYSA-N 317.349 1.664 0 1 DDAF O=C(O)c1ccc2c(c1C(=O)N1CCOCC1)C(=O)CCC2 40937667 ITXSQRPICABBMW-UHFFFAOYSA-N 303.314 1.376 0 1 DDAF Nc1nn2cccnc2c1-c1cc(NCc2ccccn2)ncn1 45291318 AESKVXGNIRQPSX-UHFFFAOYSA-N 318.344 1.776 0 1 DDAF NC(=O)c1sc2cncc(N3CCc4n[nH]cc4C3)c2c1N 621431201 CYYKJMCZFQOZOU-UHFFFAOYSA-N 314.374 1.263 0 1 DDAF O=C(O)CSc1ncccc1-c1nc2c(O)nc(O)nc2[nH]1 586967647 CZLMDSDZJFMYSV-UHFFFAOYSA-N 319.302 1.003 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2cncc(Br)c2[nH]1 586888683 JFDYGYIYECYPFU-YFKPBYRVSA-N 300.112 1.099 0 1 DDAF CC(C)C[C@H](Nc1ccccc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819191 LAYUGMDWVAZXNL-XEZPLFJOSA-N 306.362 1.263 0 1 DDAF C[C@]1(C(=O)NCc2ccccc2)CSCC(=O)N1C1CC1 169340718 SAWNLMPYLSUKPH-MRXNPFEDSA-N 304.415 1.799 0 3 DDAF CC1(O)CCC(n2cnc(C[C@@H](CCCN)C(=O)O)c2)CC1 169698752 GESSUOCTJXXJDY-XEBKBJJBSA-N 309.410 1.731 0 1 DDAF COc1cc(O)cc(O)c1C(=O)[C@H](O)[C@H](O)c1ccc(O)cc1 206271632 HKGBKUNKZHUFOT-GDBMZVCRSA-N 320.297 1.089 0 1 DDAF COCCn1c(=O)c(C)nc2cnc(Nc3ccccc3)nc21 4238767 DVAYACDEVWYVMU-UHFFFAOYSA-N 311.345 1.885 0 1 DDAF COc1cc(OC)c(-c2nc3c(N)nc(N)nc3[nH]2)c(OC)c1 5888531 DGDMBWNOPVGWKG-UHFFFAOYSA-N 316.321 1.210 0 1 DDAF in-vivo COCC(=O)N1CCC2(CCCN(c3ccncc3)C2)CC1 3956060 XFGUBQIZYPJUOL-UHFFFAOYSA-N 303.406 1.937 0 1 DDAF Nc1ncnc2c1ncn2C[C@@H]1C[N@@]1Cc1ccc(Cl)cc1 1857622703 WWYURHBOXNRXHB-LAJNKCICSA-N 314.780 1.946 0 1 DDAF N[C@]1(C(=O)O)[C@H](C(=O)O)[C@H]2C[C@@H](CCc3ccccc3)[C@H]1C2 102403817 NXAGPXNHRZPSRN-RBUCKAEESA-N 303.358 1.758 0 1 DDAF OC[C@@H]1[C@H](O)C[C@@H](NCC2CC2)[C@@H]1Cc1ccnc(C2CC2)n1 2356309573 RUCVWTNOVDUQLR-YYIAUSFCSA-N 317.433 1.254 0 1 DDAF COC(=O)/N=c1\[nH]c2ccc(C(=O)NCC(C)(C)C)cc2[nH]1 27634683 LOFMYAIVSBDNSH-UHFFFAOYSA-N 304.350 1.939 0 1 DDAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](O)C=C[C@]2(CO)[C@H]2CC(C)(C)[C@@]12O 2356577451 FBCKZULQEBGDTA-KKVOHJBASA-N 310.390 1.015 0 1 DDAF C[C@H](CO)[C@H]1CC[C@@](CC(=O)c2cc(O)ccc2O)(C(=O)O)O1 2356755551 VOBDLFOMWLMXRY-OYBNVQJLSA-N 324.329 1.301 0 1 DDAF NC(=O)C[S@](=O)C[C@H]1CNCC[C@H]1c1ccc(Cl)cc1 36271514 HTNCAQKKLWFUAC-RZZGRXHGSA-N 314.838 1.267 0 1 DDAF CC(C)(C)OC(=O)N1CC[C@H]2CCN(S(C)(=O)=O)C[C@@H]21 199266289 WEBIJXLKASUQNU-MNOVXSKESA-N 304.412 1.277 0 3 DDAF CC(=O)C[C@]1(O)c2ccccc2-n2c1nc1ccccc1c2=O 40846337 CCFVLTFAPUCNHB-SFHVURJKSA-N 306.321 1.914 0 1 DDAF CCOC(=O)CCNc1nc(N2C[C@H](C)O[C@H](C)C2)ncc1C 82203937 GALBUDLWZRRAHD-BETUJISGSA-N 322.409 1.764 0 1 DDAF COc1ccc(S(=O)(=O)Cc2nc3ccnc(O)c3[nH]2)cc1 586921096 XLXJAEFEMAZNDA-UHFFFAOYSA-N 319.342 1.646 0 1 DDAF N=c1[nH]cc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc-2[nH]1 587040536 HXHVYWVKGQHONG-RYUDHWBXSA-N 312.402 1.663 0 1 DDAF COc1cc2c3c(c1)O[C@](C)([C@]1(F)CCOC1=O)[C@@H](C2)C3=O 587424544 PBDQFJJVESYWHI-HNHYXYPQSA-N 306.289 1.857 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CCN(C4CC4)C(=O)C1)[C@@H](C2)C3=O 587438224 NRMWSNLQIFHWGY-UGSOOPFHSA-N 313.353 1.966 0 1 DDAF N=c1[nH]c2nc(Cc3ccc(CC(=O)O)cc3)nc-2c(Cl)[nH]1 587961469 KSDQZRZRYDKRAZ-UHFFFAOYSA-N 317.736 1.588 0 1 DDAF C=C(NC(C)=O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587204613 XOVKWPLKGDIKSB-UHFFFAOYSA-N 324.344 1.729 0 1 DDAF Cc1[nH]ncc1-c1cc2nc(C34CC(CN3)C4)[nH]c(=O)c2s1 143108208 RPGCZXUZXCJKSR-UHFFFAOYSA-N 313.386 1.892 0 1 DDAF COc1ccc(C2=NNC(=O)Cc3cc4c(cc32)OCO4)cc1 13780184 MEZDPFXANJUOGN-UHFFFAOYSA-N 310.309 1.849 0 1 DDAF CN[C@H](C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12)C(C)C 14827213 OQYFURUBPANIIX-CJNGLKHVSA-N 303.406 1.432 0 1 DDAF biogenic CN1CCN(c2nc(-c3ccc(O)cc3)nc3[nH]cnc23)CC1 1857563618 IYLPCMQBTWUXLQ-UHFFFAOYSA-N 310.361 1.477 0 1 DDAF COc1cc(O)c2c(c1O)[C@@H]1O[C@@]3(C)C[C@H]1[C@H](C[C@H]3O)C2=O 2356495572 WPLIPFAJQQFGPR-GHZBXCEGSA-N 306.314 1.520 0 1 DDAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@@]45C[C@@H]([C@H]2C5=O)N3[C@@H]1O 2356786896 SVXITNKILPXUAZ-MKWLUEROSA-N 310.397 1.738 0 1 DDAF CCOC(=O)C1=CN2CC[C@]3(O)c4ccccc4N([C@H]23)[C@@H]1C 2356804789 VAAAQKDVVWRLEJ-NVGVWMPQSA-N 300.358 1.575 0 1 DDAF NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1 35931769 IVGUMMQWOYAKKB-HNNXBMFYSA-N 319.405 1.643 0 1 DDAF CC[C@H](C)C(=O)O[C@]1(C)C(=O)C(C)=C(OC)C=C1NCCO 14884522 UTRDVXSMNWAJLY-QFYYESIMSA-N 311.378 1.303 0 1 DDAF biogenic CCOC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1OC)C2=O 49089118 HQWJJAVSSGLIKR-UHFFFAOYSA-N 315.285 1.396 0 1 DDAF O=C(Nc1cccnc1)c1ccc2cc3n(c2n1)CCCNC3=O 147261381 ZBPWYWRJCWAYEQ-UHFFFAOYSA-N 321.340 1.817 0 1 DDAF O=C1CCCc2cnnn2COC[C@H](Cc2ccccc2)N1 95898346 RUCJHZKRGZSSFV-AWEZNQCLSA-N 300.362 1.316 0 1 DDAF COC(=O)c1cc(C)c2c3c(c(O)cc(OC)c13)C(=O)O[C@H]2O 238773785 UTTGNTRKDZBEQL-OAHLLOKOSA-N 318.281 1.810 0 1 DDAF O=C(CN1C(=O)N[C@@H]2CCS[C@H]2C1=O)Nc1ccc(F)cc1 618016365 QOPAEEWNCGRLFZ-ZYHUDNBSSA-N 323.349 1.190 0 1 DDAF Cc1cc2c(O)nc(O)nc2nc1-c1c(O)cc(O)cc1O 587561899 XWJGISUIBNXNEA-UHFFFAOYSA-N 301.258 1.528 0 1 DDAF COc1cc2nc(CCOCCOCCN)[nH]c2cc1Cl 587245985 IXJUOEOWVLSYNA-UHFFFAOYSA-N 313.785 1.759 0 1 DDAF CSc1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1 586931678 ABCJXYKIXKLEER-UHFFFAOYSA-N 308.388 1.927 0 1 DDAF CNC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 169316806 AGRUAOWCMFFFHK-AJNGGQMLSA-N 302.374 1.441 0 1 DDAF CN1C(=O)[C@H](O)[C@H](c2ccccc2)[C@@]1(O)[C@@H](O)c1ccccc1 2356329863 ALITVAWGEMGHBI-UIBIWLFHSA-N 313.353 1.025 0 1 DDAF Cc1c(NC(=O)c2ncn[nH]2)cccc1C(=O)NC(C)(C)C 55401137 LDTKNJKDBYXBEH-UHFFFAOYSA-N 301.350 1.894 0 1 DDAF CCCn1c(=O)[nH]c(=O)c2[nH]c(C34C[C@H]5CC3C[C@@H](C5)C4)nc21 100643590 LELMKSWOCBJCBX-MREYMEKLSA-N 314.389 1.901 0 1 DDAF CC1(C)[C@@H](Cn2nnc3c(Cl)nc(N)nc32)CC[C@@]1(C)CO 28635090 FQHDDZPXMCLEAZ-CLAHSXSESA-N 324.816 1.892 0 1 DDAF CNC(=O)N1C(=O)C[C@H]2[C@@H](C(=O)OCc3ccccc3)CC[C@@H]21 27441519 YNJCCURWGSJJBW-IHRRRGAJSA-N 316.357 1.696 0 1 DDAF O=C1c2c(O)c(O)cc(=O)n2CCN1Cc1cccc(Cl)c1 28825269 VPLYPNIQVTUPJL-UHFFFAOYSA-N 320.732 1.569 0 1 DDAF CC[C@@H](C)c1nc2nc(N3CCC[C@H](O)C3)ccc2[nH]c1=O 82231314 DWCVHGKJANDNFW-MNOVXSKESA-N 302.378 1.793 0 1 DDAF CCOC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccno1 84758192 JECOXDVMSKHFGQ-ZDUSSCGKSA-N 300.314 1.805 0 1 DDAF CCCCCCN1C(=O)[C@@H]2C/C(=C\N(C)C)C(=O)N2[C@@H]1N(C)C 1911574751 XMPGVXFRRFZKAL-YWBMLLQRSA-N 322.453 1.301 0 1 DDAF CC(=O)N(C)C[C@H]1Oc2ccc(N)cc2C(=O)N(C)C[C@@H]1C 95660989 XTEDBOWACWCNQE-ZUZCIYMTSA-N 305.378 1.216 0 1 DDAF CCO[C@@H]1CNC(=O)c2ncn(Cc3ccc(OC)cc3)c2N1 96917314 ACDRBCSZEDNYKS-CYBMUJFWSA-N 316.361 1.458 0 1 DDAF C[C@@H](F)[C@@H](N)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587125685 UENPZEMGWQMCEK-RDDDGLTNSA-N 300.359 1.171 0 1 DDAF Cc1cc(=O)oc2cc(NC(=O)CCCNC(=N)N)ccc12 1772601784 XRPUFPCTHPKHLP-UHFFFAOYSA-N 302.334 1.303 0 1 DDAF CCC(=O)N1CC[C@@]1(C)C(=O)NCc1ccc2c(c1)OCO2 1857609641 AKSDXWFILSFYPC-INIZCTEOSA-N 304.346 1.433 0 1 DDAF O=C(NCCN1CCCC1)N1CCN(c2ccccc2)CC1 24587 NYZKRRCGNAMLNT-UHFFFAOYSA-N 302.422 1.614 0 1 DDAF CC(C)N[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(C2CC2)n1 2356288831 LMIVUUDFNIHRHV-JONQDZQNSA-N 305.422 1.252 0 1 DDAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CSCC(=O)O 2356321039 ITXZLQRQKAXOJH-GRYCIOLGSA-N 300.424 1.041 0 1 DDAF Nc1ncnc2c1ncn2C[C@H]1CN1Cc1ccc(Cl)cc1 66075977 WWYURHBOXNRXHB-FXADVQPWSA-N 314.780 1.946 0 1 DDAF Cc1cc(=O)oc2cc(OC[C@@H](O)Cn3cncn3)ccc12 27530819 GDCFJOBMRMVPAK-NSHDSACASA-N 301.302 1.133 0 1 DDAF CS[C@@]12Cc3c([nH]c4ccccc34)[C@@](C)(NC1=O)C(=O)N2 2356723152 ZKVRPLXLGDPJAJ-CABCVRRESA-N 301.371 1.245 0 1 DDAF CCC[C@H](O)C[C@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1 2356733234 HAVDCISWEFIHPB-JQWIXIFHSA-N 308.330 1.659 0 1 DDAF C[C@H](CO)NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O 2356760720 HTUHFIPCSDFVJA-SECBINFHSA-N 323.345 1.012 0 1 DDAF Nc1nc(NCCO)cc(N2CCc3c([nH]c4ccccc34)C2)n1 67886239 MRGPAEWJUDNBAO-UHFFFAOYSA-N 324.388 1.507 0 1 DDAF CCOC(=O)CC(=O)c1c(O)n(CC)c2ccccc2c1=O 3847571 JNQVRSDTCGCDKP-UHFFFAOYSA-N 303.314 1.863 0 1 DDAF biogenic OCCN1CCN(c2nccc(NCc3ccccc3)n2)CC1 71296379 CUGXMTJHVZYBSM-UHFFFAOYSA-N 313.405 1.203 0 1 DDAF O=C1C(=O)N2CCc3ccccc3[C@@H]2CN1C(=O)C1CCCC1 73219097 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JAQVRSMUGFPHJU-DGTMBMJNSA-N 315.801 1.198 0 1 DDAF COc1c2c(cc3c1OCO3)[C@@]13CC[C@H](O)C[C@H]1N(CC3)C2 2356380361 BYIVXRUZAMYOPQ-IXBGWNDUSA-N 303.358 1.794 0 1 DDAF CC(=O)NC[C@@H]1COCc2nc3cc(NC(C)=O)ccc3n21 2356344187 BJFWNQKIPPKYMK-GFCCVEGCSA-N 302.334 1.202 0 1 DDAF Cn1cc(NC(=O)NC[C@H]2CCCO2)c2ccccc2c1=O 6931893 BCEFZGDAMNHWEI-LLVKDONJSA-N 301.346 1.839 0 1 DDAF C[C@H]1CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](C)CC[C@H]3O)[C@H]12 59586537 CPNJJSKYGOUCLT-YHCCRNOVSA-N 312.362 1.876 0 1 DDAF biogenic,in-vitro COC(=O)Cc1c(CCC(=O)O)oc2cc(C)cc(O)c2c1=O 36378834 YRGGERWVKZJCQR-UHFFFAOYSA-N 320.297 1.540 0 1 DDAF O=CN1CCN(c2cc3c(cc2F)c(=O)ccn3C2CC2)CC1 72124335 RVTTXVTZFDDYCH-UHFFFAOYSA-N 315.348 1.754 0 1 DDAF CN1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCC1 95893479 NLVRTHJOCWKCNF-GVDBMIGSSA-N 300.402 1.982 0 1 DDAF O=C(O)CC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CCC(=O)CCCCCO 238762209 NZTRLIDXRKNHHR-TUVASFSCSA-N 316.394 1.111 0 1 DDAF N=C(N)NC(=O)c1cnn(-c2cccc3[nH]ncc23)c1C1CC1 299853461 KQUWSGOWEGWDAQ-UHFFFAOYSA-N 309.333 1.249 0 1 DDAF CN(C)C(=O)CO[C@H]1CN(Cc2ccccc2)[C@H]2CCCO[C@@H]12 299842565 SIIYMHRJDKGNOM-XYJFISCASA-N 318.417 1.523 0 1 DDAF Cc1ccc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc2n1 586936520 QWTNJAFLIPCRSA-UHFFFAOYSA-N 319.390 1.948 0 1 DDAF Cn1cc(C(=O)C[C@]2(C)NCCc3c(C(=O)O)cccc32)cn1 963120946 IDTMTPJVROFFCB-KRWDZBQOSA-N 313.357 1.752 0 1 DDAF COC(=O)[C@H]1C(C)(C)CC(=O)C[C@@]12NCCc1ccc(O)cc12 963344097 YKEPOCADPAUCAJ-YJBOKZPZSA-N 317.385 1.912 0 1 DDAF CN1C=CN(CCN(C)S(=O)(=O)C(F)(F)F)C1=CN=O 1857561661 UPSCYGUMBVFCGU-UHFFFAOYSA-N 314.289 1.052 0 1 DDAF CC(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21 13325558 ACKIMLHJQRKFGM-MAZBEKAFSA-N 308.374 1.833 0 1 DDAF in-man CCOC(=O)c1c(OC)c(-c2ccc(O)cc2)cn(C)c1=O 169322528 QHOVTGQPOWKXDH-UHFFFAOYSA-N 303.314 1.943 0 1 DDAF COc1ccc(N2C(=O)CN=C2Nc2nc(C)cc(C)n2)cc1 500823 YOOYQNJOMHGNMA-UHFFFAOYSA-N 311.345 1.917 0 3 DDAF Cc1nc2c(C(=O)NCc3ccccc3)c[nH]n2c(=O)c1Cl 104197122 SUFZKLULGPAOQZ-UHFFFAOYSA-N 316.748 1.914 0 3 DDAF COC(=O)C1=CC=C[C@H]2Nc3c(cccc3C(=O)OC)N[C@@H]12 2356796301 NCGXMHGXUXJPHH-YPMHNXCESA-N 300.314 1.717 0 1 DDAF O[C@H]1C=C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H]1O 38361468 HBOGTVGMKJOXLA-OKYOBFRVSA-N 311.381 1.464 0 1 DDAF COc1c(O)c(O)c2c(c1O)C(=O)C1=C(C2=O)[C@H](C)O[C@H](C)C1 14827886 IQDOCSFYLROIKQ-RITPCOANSA-N 320.297 1.685 0 1 DDAF biogenic CNC[C@@H]1Oc2c(NC(C)=O)cccc2C(=O)N(C)C[C@H]1C 95661596 ZFSLFXSPDNRQBX-YGRLFVJLSA-N 305.378 1.334 0 1 DDAF N[C@H](Cc1cscn1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587029051 FQZKVJISENKFOX-SSDOTTSWSA-N 300.347 1.844 0 1 DDAF Oc1nc(O)c2cc([C@@H]3CCCCC34OCCO4)cnc2n1 587563424 TVQHTOGCFGFURQ-NSHDSACASA-N 303.318 1.837 0 1 DDAF N=c1[nH]cc2nc(-c3cc(Br)cnc3F)nc-2[nH]1 587178274 YKMULWWBTJYFRQ-UHFFFAOYSA-N 309.102 1.681 0 1 DDAF Cc1nn(Cc2nc3ccnc(N)c3[nH]2)c(C)c1Br 586978741 FEGBDRYPYWDAKD-UHFFFAOYSA-N 321.182 2.164 0 1 DDAF COc1ccc(Cl)c2c1CCN[C@H]2c1c(N)ncnc1OC 963269484 JUDRMGFBURLFHR-CYBMUJFWSA-N 320.780 1.965 0 1 DDAF COc1ccc(C[C@]2(O)Oc3cc(O)ccc3C2=O)cc1O 13311890 HBEFLXKTZCXMQU-INIZCTEOSA-N 302.282 1.613 0 1 DDAF endogenous,in-man C[C@H](c1nc(-c2ccccc2)no1)[C@H](N)C(=O)N1CCCC1 14948398 PCDUMSZJKQYNPZ-AAEUAGOBSA-N 300.362 1.790 0 1 DDAF [C-]#[N+]c1cccc(-c2cnc(C(=O)NCC(=O)OC)c(O)c2)c1 169697287 UAWDTSDYMRFDAE-UHFFFAOYSA-N 311.297 1.908 0 1 DDAF CCN1[C@H]2CC[C@H]1[C@H](OC(=O)c1ccc(O)cc1)[C@H]2C(=O)O 2356331341 WPIJENYIZPUWRG-XUXIUFHCSA-N 305.330 1.485 0 1 DDAF CN1CCN2[C@H](C1)CN(C(=O)c1ccccc1F)CC2(C)C 2356346245 MPZJFPBONPHAMO-CYBMUJFWSA-N 305.397 1.676 0 1 DDAF O=C1c2[nH]cnc2N(CCc2ccc(Cl)cc2)C2=NCCN12 28220311 DSMABGRWUQEHFD-UHFFFAOYSA-N 315.764 1.938 0 1 DDAF CO[C@@H]1[C@H](O)C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4 2356764466 KJQLCOYWBFUGEH-BVPBIZIASA-N 317.385 1.669 0 1 DDAF CN1CC[C@@]2(CCC[C@H](CP(=O)(O)O)C2)C[C@@H]1C(=O)O 40698708 LIZTZLPTBAIIPI-DMDPSCGWSA-N 305.311 1.520 0 1 DDAF CNc1nc(N2CCN(C)CC2)nc2cc(OC)c(OC)cc12 82131235 YUNPZLFLTHEOAL-UHFFFAOYSA-N 317.393 1.441 0 1 DDAF CN(C)C(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C 194848228 KCJKRDUKFUVPDP-JONQDZQNSA-N 316.401 1.783 0 1 DDAF CN1C(=O)NC[C@H]1C(=O)NCc1c(F)cc(Cl)cc1Cl 95565343 DXJBTLKNBZNICB-JTQLQIEISA-N 320.151 1.772 0 1 DDAF CN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CC1 95556322 XKFQALLYZONIMQ-HNNXBMFYSA-N 308.332 1.538 0 1 DDAF N=C1NC(=O)/C(=C\c2c[nH]c(=O)c(-c3cccc(N)c3)c2)S1 95755621 YQSCRJDRYBIEDR-LFYBBSHMSA-N 312.354 1.763 0 1 DDAF Cn1cccc1C(=O)N1CC[C@H]2[C@@H]1CCN2CC1CCOCC1 299842207 LPTCUMUCFIJVPH-HOTGVXAUSA-N 317.433 1.741 0 1 DDAF CCOC(=O)c1cnc([C@@H]2c3nn(C)cc3CCN2C)s1 963954522 LKQACDMVXYMJLI-LBPRGKRZSA-N 306.391 1.631 0 1 DDAF O=[S@](CCNC[C@@H](O)COc1ccccc1)c1ccccc1 169345700 LQPGNTVTIGBWIQ-IVZQSRNASA-N 319.426 1.824 0 1 DDAF CC(=O)OCCC(=O)[C@H]1C(C)=C[C@@H](O)[C@@H]2[C@@H]1CC[C@H](C)[C@H]2O 1772607916 RGBHJOOHGLFPBD-SYQTUFFBSA-N 310.390 1.469 0 1 DDAF CC(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21 13325556 ACKIMLHJQRKFGM-QNNXMPPTSA-N 308.374 1.833 0 1 DDAF in-man CCN(CC)CCn1c(O)nc2c([nH]c3ccccc32)c1=O 13822198 LFEKFEDAAPEMPQ-UHFFFAOYSA-N 300.362 1.925 0 1 DDAF CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)NC[C@H](O)CC 770458 JGFZYKRLQSATHB-SJKOYZFVSA-N 320.389 1.713 0 1 DDAF O=C(c1csnn1)N1CCC2(CC1)CN(c1ccccn1)C2 4238143 VZJNKZLUMSROHS-UHFFFAOYSA-N 315.402 1.676 0 1 DDAF O=C(NCc1ccc(F)c(F)c1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28864016 UXOFENJWBWZMKU-LOWDOPEQSA-N 311.284 1.459 0 1 DDAF CC(=O)O[C@@H]1CC[C@H]2N[C@H]1C[C@@H]2S(=O)(=O)c1ccccc1 102199733 KOARYNWLUMXWBM-BARDWOONSA-N 309.387 1.285 0 1 DDAF CC(C)(C)CN[C@@H]1CO[C@@H](CNC(=O)Nc2ccccc2)[C@H]1O 2356302370 TWHXQJSSUQMIGP-ILXRZTDVSA-N 321.421 1.572 0 1 DDAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@@H]2c1ccc(OC)cc1 71334849 WQOWSHAOTSOJFC-RHSMWYFYSA-N 318.325 1.799 0 1 DDAF COc1cc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O 299870090 VVBUVZXGOCQHEL-UHFFFAOYSA-N 312.329 1.600 0 1 DDAF Cc1cc(Br)c2[nH]c([C@@H](O)[C@@H](O)C(=O)O)nc2c1 586884885 BAFDLWMQYXDYRA-DTWKUNHWSA-N 315.123 1.113 0 1 DDAF COc1cc2c3c(c1)O[C@@](C)(CN1CCN(C)CC1)[C@@H](C2)C3=O 587444892 SBWDLOUUUREFQW-KSSFIOAISA-N 316.401 1.449 0 1 DDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)CO)N1 587831363 GYFABKQQSFVVEH-ZYDDLXRUSA-N 304.159 1.517 0 1 DDAF Oc1nc(O)c2cc(C3CCC4(CC3)OCCO4)cnc2n1 587562801 KXUOCFLKJSMRIV-UHFFFAOYSA-N 303.318 1.837 0 1 DDAF NS(=O)(=O)c1cccc2nc(C(F)(F)c3ccccn3)[nH]c12 587090846 ZUZOGUJEGRJZGP-UHFFFAOYSA-N 324.312 1.745 0 1 DDAF CC(=O)n1cc(C(=O)NCCN2CCNC2=O)c2ccccc21 1857636508 UWDARJCJVUURLY-UHFFFAOYSA-N 314.345 1.056 0 1 DDAF O=C(O)C[C@@H]1CC=C[C@H]2c3cc4c(cc3C(=O)N[C@H]12)OCO4 6499900 VVVYVEBZOTYCIR-KOSWAMCASA-N 301.298 1.662 0 1 DDAF Cc1nc2cnccc2n1-c1ccc(C2=CC(=O)NCCN2)cc1 27102479 ZXFNOOGPCPAYDQ-UHFFFAOYSA-N 319.368 1.789 0 1 DDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCC3CCCCC3)[C@H]2O)c1 2356296276 LCRRNNTZLNNFGR-HMDCTGQHSA-N 321.421 1.387 0 1 DDAF CC1(C)Oc2cc(C(N)=O)sc2[C@@H](N2CCCCC2=O)[C@@H]1O 27518130 CWABOUHWMMVZHB-YPMHNXCESA-N 324.402 1.433 0 1 DDAF 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COC(=O)N1CC(=O)[C@@H](C(=O)NC23CC4CC(CC(C4)C2)C3)C1 6379353 IDHGPGHPEIHIRE-RQYMUSGFSA-N 320.389 1.339 0 1 DDAF COc1ccc(C2=NC[C@@]3(CN4CCC3CC4)NC(=O)C2)cc1 101450963 ILFNKEIOUVWEAX-SFHVURJKSA-N 313.401 1.469 0 1 DDAF N=C(N)c1cccc(-c2cc(-c3cc(C(=N)N)ccn3)no2)c1 103228070 UWRVVJXWYTVUDA-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF CN1CCN(C(=O)c2ccc(-c3cnc4cccnn34)cc2)CC1 61905284 CBAARCGCAWKRKN-UHFFFAOYSA-N 321.384 1.784 0 3 DDAF CC1=CCN(C)C=C1CCC(=O)NCCCC[C@H](N)C(=O)O 2356817701 DMRTZUCBANZKQU-AWEZNQCLSA-N 309.410 1.241 0 1 DDAF C[C@@H](CCOc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)O 6487153 AQYVBRADYQRCEE-JTQLQIEISA-N 309.318 1.381 0 1 DDAF biogenic O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)NCc1ccccc1 195404650 BQNRVAYWAKBZJZ-VDERGJSUSA-N 310.353 1.110 0 1 DDAF O=C1C[C@@H](c2ccc(Cl)cc2)C(=O)N1CN1CCOCC1 96938046 CJHDPOOGNPHGQA-ZDUSSCGKSA-N 308.765 1.472 0 1 DDAF CN1[C@H]2CCN(Cc3cnn(C)c3)C[C@H]2C[C@@H]1Cn1cccn1 96064415 NAIYXERHYCNFHT-ZACQAIPSSA-N 314.437 1.211 0 1 DDAF OC/C=C1\CN2CC[C@]34c5ccccc5N[C@H]3[C@H](CO)[C@H]1C[C@H]24 238763073 TWZXGHUORNLMGZ-IUBGYXMWSA-N 312.413 1.354 0 1 DDAF O=C(Nc1n[nH]c2ccccc12)[C@H]1NNC(=O)[C@@H]2CCCC[C@@H]12 618014937 OZGORLWQPXGMHI-BREBYQMCSA-N 313.361 1.311 0 1 DDAF COc1ccc(-c2nnc3n(C)c(=O)c4ccccc4n23)cc1O 653726593 NCBIGGVEVRXKOH-UHFFFAOYSA-N 322.324 1.962 0 1 DDAF CS(=O)(=O)Nc1ccccc1Cc1nc2cccnc2[nH]1 586949601 VYBKRUDTMDZRNV-UHFFFAOYSA-N 302.359 1.920 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2ccc(Br)c(O)c2[nH]1 586892208 UFBWJCZHVFXSJY-RXMQYKEDSA-N 315.123 1.409 0 1 DDAF CC[C@@]1([C@@H](N=O)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428130 HTPAFVLSQKHFEQ-FUEDEBDSSA-N 319.313 1.899 0 1 DDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(O)cccc3[nH]2)c1 586936494 PLNIYPOFKJGZTE-UHFFFAOYSA-N 320.374 1.950 0 1 DDAF CCCc1c(O)ccc2c1OC(CC(=O)O)(CC(=O)O)CC2=O 587480098 FGEQYTNXEUSRMH-UHFFFAOYSA-N 322.313 1.998 0 1 DDAF COC(=O)c1ccc2nc(-c3cnc([C@@H](C)O)s3)[nH]c2n1 587022684 UVHSAOGBGADSME-ZCFIWIBFSA-N 304.331 1.921 0 1 DDAF CN(c1cccc(F)c1)c1nc(NCCO)c2cnn(C)c2n1 1772601384 IIBFZCPYHDSRHH-UHFFFAOYSA-N 316.340 1.675 0 1 DDAF O[C@]1(c2ccccc2)C2CCN(CC2)[C@H]1CN1CCOCC1 19365492 CCYXXYJAWASQPU-ZWKOTPCHSA-N 302.418 1.301 0 1 DDAF Oc1nc([C@@H]2C[C@H]2c2nn[nH]n2)nc2sc3c(c12)CCC3 1857748552 HJWIUGKYCSJUMY-RNFRBKRXSA-N 300.347 1.670 0 1 DDAF C[C@@H]1OC(=O)C=C[C@H](O)[C@H](O)CCCCCCCC[C@@H]1O 2356334899 OXTXYWGSTRVDDS-XQLPTFJDSA-N 300.395 1.691 0 1 DDAF CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc(C(=O)OC)cc1 3301130 LYUDPRNPERGKDL-CABZTGNLSA-N 307.350 1.495 0 3 DDAF C[C@@H]1O[C@H](OCCCCCCCC=CC(=O)O)[C@H](O)C[C@H]1O 2356345187 LNUSDHULQVPZFO-NHIYQJMISA-N 316.394 1.841 0 1 DDAF NS(=O)(=O)c1ccc(Cn2sc3ccccc3c2=O)cc1 6583576 LNAOUULBJZZKDN-UHFFFAOYSA-N 320.395 1.759 0 1 DDAF COC(=O)c1ccc2nc(CO[C@@H]3CN(C)C[C@@H]3F)[nH]c2c1 2356299156 AAUPUQNYBGEFSE-GXFFZTMASA-N 307.325 1.518 0 1 DDAF CC(C)n1nc(-c2ccc3nc[nH]c(=O)c3c2)c2c(N)ncnc21 64503782 QVFCDPRQRUAFKS-UHFFFAOYSA-N 321.344 1.893 0 1 DDAF OC[C@H]1O[C@H](n2cnc3c(NC4CCC4)ccnc32)C[C@@H]1O 27317930 UGYJEOHNWOQMAQ-XQQFMLRXSA-N 304.350 1.036 0 1 DDAF Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CCP(=O)(O)O)C1 29240319 JUGAGGFRPNENGV-IUCAKERBSA-N 311.282 1.318 0 1 DDAF CO[P@](=O)(CC[C@H](N)C(=O)O)Oc1cccc([N+](=O)[O-])c1 113014869 YZMAWVATPUTBQA-CHNSCGDPSA-N 318.222 1.615 0 1 DDAF CN(C)[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(C(C)(C)C)n1 2356702952 DLNCFPAHZPKBJE-YJNKXOJESA-N 307.438 1.236 0 1 DDAF C[C@H]1C[C@@H]([C@@H]2CC[C@H]3[C@H]4[C@H](C)C(=O)O[C@@H]4CCCN23)OC1=O 33833812 HTLBMAZNGBFLEY-FICWEOCZSA-N 307.390 1.743 0 1 DDAF biogenic,in-vitro Cc1cn(Cc2ccc(CCCCC(N)=O)cc2)c(=O)[nH]c1=O 40943354 BRDBMYGTVZPMJF-UHFFFAOYSA-N 315.373 1.091 0 1 DDAF CCc1ccc(C2=NN(CN3CCOCC3)C(=O)CC2)cc1 49803260 INALDFMOOZDQGG-UHFFFAOYSA-N 301.390 1.865 0 1 DDAF O=S(=O)(Nc1ccccc1)n1cnc2c(=S)[nH]cnc21 95603546 LLTGOUAOYBWVNT-UHFFFAOYSA-N 307.360 1.694 0 1 DDAF COc1cc(C[C@@]2(O)COc3cc(O)ccc3C2=O)ccc1O 95558197 IZXFOZCITJGROS-QGZVFWFLSA-N 316.309 1.655 0 1 DDAF COc1ccc2c(c1OC[C@@H](O)CN(C)C)CO[C@H](C)C2=O 96908437 DGYVCCTVFLEWBX-MNOVXSKESA-N 309.362 1.098 0 1 DDAF Cc1ccc([C@H](C)[C@@H](O)c2nc3c(O)nc(O)nc3[nH]2)cc1 586886769 HAKJPKBEMDVUPJ-GZMMTYOYSA-N 300.318 1.910 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(Cl)cnc2[nH]1 587202311 CKAAZWIBDFGTMX-JTQLQIEISA-N 323.784 1.690 0 1 DDAF COC[C@@]1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439165 KEHBOUDMLNLQCS-BDJLRTHQSA-N 306.314 1.391 0 1 DDAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(O)nc(N)nc3[nH]2)n1 587080674 XNGONGMOROZHON-RXMQYKEDSA-N 307.745 2.129 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(F)cc2[nH]1 587204702 RJPGWHFTYCAALC-LBPRGKRZSA-N 306.341 1.781 0 1 DDAF O=CNC[C@]1(c2ccccc2)NCCc2nc3ccccn3c21 962982709 JHFBSLHYWPSIFO-GOSISDBHSA-N 306.369 1.470 0 1 DDAF N=c1[nH]cc(/C=C/CNC(=O)c2cc(Cl)c(Cl)[nH]2)[nH]1 1857762142 MYEOSEFRVAPSCL-OWOJBTEDSA-N 300.149 1.900 0 1 DDAF NC[C@@H]1OB(O)c2c(OCCc3ccccc3)ccc(Cl)c21 1772577036 LCZHHQHEJITWHV-AWEZNQCLSA-N 317.581 1.679 0 1 DDAF CC(=O)N1C(=O)[C@H](C)[C@H]2[C@H]1CCN2C(=O)OCc1ccccc1 13471472 GLWBEGURQKCXAV-DFBGVHRSSA-N 316.357 1.791 0 1 DDAF CC(C)(O)C(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1 14658458 YUSUBTWFELLECN-PLSXKVAHSA-N 302.374 1.535 0 1 DDAF C=C(C(=O)O)[C@@H]1CC[C@]2(O)C=C(OC(C)=O)C(=O)[C@H](C)[C@]2(C)C1 15108439 OPVRWRIAGYQACN-LNNXVMOYSA-N 322.357 1.831 0 1 DDAF biogenic C/C=C\C(C)=C/[C@@H](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1 5409554 ATUBIBZJAGAIBW-RGDUXKIHSA-N 307.390 1.908 0 1 DDAF NS(=O)(=O)c1ccc(C2=NCCN2c2ccc(F)cc2)cc1 1857634503 DLMDCABCPGECOT-UHFFFAOYSA-N 319.361 1.740 0 1 DDAF NC(=O)c1cc(S(=O)(=O)Nc2ccc(F)c(F)c2)co1 6772027 RNTAXRUWOQUKMF-UHFFFAOYSA-N 302.258 1.458 0 1 DDAF CO[C@@H]1CO[C@H](Oc2cccc3ccc(C)nc23)[C@H](O)[C@H]1O 2356404476 OISPVPDLJDWTTA-SLBVQIDZSA-N 305.330 1.015 0 1 DDAF OCC(CO)OCn1c(S)nc2c(Cl)c(Cl)ccc21 27996194 PTZOITWYWFHQCQ-UHFFFAOYSA-N 323.201 1.959 0 1 DDAF Cc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)N(C)C)cc1 56688572 JUJGYXJBRJKXNV-INIZCTEOSA-N 319.430 1.971 0 3 DDAF CC(C)(C)NC(=O)C[C@@H]1CCNC[C@H]1Cc1cc(C(=O)O)on1 2356808802 AKGADGHIBGXJNM-WDEREUQCSA-N 323.393 1.446 0 1 DDAF O=C1NCCN1CCN1CCN([C@@H]2CCc3ccccc32)CC1 26383339 MUJFYISTRHTMPO-QGZVFWFLSA-N 314.433 1.317 0 1 DDAF Nc1nc(-c2ccco2)c2nnn(Cc3cccc(O)c3)c2n1 34019512 ZTSVWGOTWQCWTQ-UHFFFAOYSA-N 308.301 1.817 0 1 DDAF NS(=O)(=O)c1ccc(OCCCCCO[N+](=O)[O-])cc1 71333602 BSCGCFHOYAYWGF-UHFFFAOYSA-N 304.324 1.091 0 1 DDAF COC(=O)Nc1cc(C(=O)Nc2cc(C(=O)O)n(C)c2)n(C)c1 43077859 INEMPZFWBWKSOQ-UHFFFAOYSA-N 320.305 1.492 0 1 DDAF CN1[C@H]2CCN(Cc3nccs3)C[C@H]2C[C@@H]1Cn1cccn1 96064417 KLMVMIXCZRDOFJ-KFWWJZLASA-N 317.462 1.934 0 1 DDAF CC(=O)N1N=C(Cc2ccccc2)O[C@H]1C(=O)NCC(C)C 299852679 WCXNCIRTKRBRQS-INIZCTEOSA-N 303.362 1.520 0 1 DDAF O=C(NCC1CC1)[C@H]1CC[C@H]2[C@@H](CCN2Cc2ccco2)O1 299841661 ANBOKCBYQCFAPO-ARFHVFGLSA-N 304.390 1.928 0 1 DDAF Cc1cc(CC(=O)n2ncc3ccc(Cl)cc3c2=O)n[nH]1 587655306 ZXRJAYIPIRLGEQ-UHFFFAOYSA-N 302.721 1.964 0 1 DDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)CO)N1 587825319 GYFABKQQSFVVEH-KKIHLJRUSA-N 304.159 1.517 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CN1C(=O)CCC1=O)O2 587389933 DSMGCMBLZZQYBF-INIZCTEOSA-N 302.330 1.450 0 1 DDAF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)c1cc(O)no1 98176733 KERQYJRIOWQKLA-LREOWRDNSA-N 317.213 1.489 0 1 DDAF COc1ccc(-c2nnc3nnc(N4CCCCC4)n3n2)cc1 1772648282 BQXHXOCHOJREHO-UHFFFAOYSA-N 311.349 1.580 0 1 DDAF O=C(O)c1nc2c(=O)[nH]c3cc(Br)ccc3n2n1 13798633 MKVDNFIQJJIMQX-UHFFFAOYSA-N 309.079 1.032 0 1 DDAF N=C(N)c1ccc(-c2cc(-c3ccc(C(=N)N)cn3)on2)nc1 103228027 MFOBQQUBAOOQBV-UHFFFAOYSA-N 307.317 1.367 0 1 DDAF Cc1noc(-c2ncn3c2CN(C)C(=O)c2cc(F)ccc2-3)n1 26387345 TXBUTPZADWYWJO-UHFFFAOYSA-N 313.292 1.955 0 1 DDAF CSCCC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)=C(O)O 69488331 CTJNCFRXSWMWLD-NSHDSACASA-N 312.391 1.416 0 1 DDAF endogenous,in-vitro COc1cc(O)c2c(c1)O[C@@H](C1(O)CCC(O)CC1)CC2=O 2356609699 KLYYYDPRSADTCR-WWHNBRCNSA-N 308.330 1.401 0 1 DDAF CN(C)c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1 43194037 AJOIVAKMJVSBOV-CYBMUJFWSA-N 314.389 1.718 0 1 DDAF O=C1CC[C@H](N2C(=O)c3ccc4ccccc4c3C2=O)C(=O)N1 49110409 FRFCSAWULULVRP-LBPRGKRZSA-N 308.293 1.241 0 1 DDAF Cc1cc(C)cc(S(=O)(=O)NCCCc2c[nH]c(N)n2)c1 43015170 NMMOLOSEWJZCJX-UHFFFAOYSA-N 308.407 1.520 0 1 DDAF O=C1N=C(NC[C@@H]2CCCO2)N/C1=C\c1c[nH]c2ncccc12 40979404 VHEWCQUGMUYUSP-HKMIMPICSA-N 311.345 1.158 0 1 DDAF C[C@@H]1O[C@@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)CC[C@H]1O 85558370 IEOXNDOOKTVJRQ-BXGBBSSXSA-N 308.330 1.498 0 1 DDAF in-vitro COc1cc2cc(C(=O)OC(C)C)cc(O)c(=O)c2c(O)c1O 142498527 XUDBWYFPDHWXFM-UHFFFAOYSA-N 320.297 1.891 0 1 DDAF CN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(F)c1Cl 95565583 GQRUOWKBFQUVKQ-VIFPVBQESA-N 302.708 1.855 0 1 DDAF COC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(C)cc2[n+]1[O-] 96911105 WISGTEZQTMAPQT-UHFFFAOYSA-N 302.208 1.220 0 1 DDAF CC(C)(O)Cn1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21 653775531 NFDLSCQLHCRXKP-UHFFFAOYSA-N 314.349 1.712 0 1 DDAF CCOC(=O)c1nc2nc(O)nc(O)c2cc1CC(F)(F)F 587368130 BWTNVWUHBAEXBK-UHFFFAOYSA-N 317.223 1.718 0 1 DDAF O=C1NC(=O)N(c2ccccc2)C(=O)[C@@H]1C(=O)Nc1ccccc1 1772584836 AWGWXSOJTHPZTH-CYBMUJFWSA-N 323.308 1.524 0 1 DDAF CNCCc1c[nH]c2ccc(CCN3C(=O)CNC3=O)cc12 13603554 CDKWYYSYOMGFSR-UHFFFAOYSA-N 300.362 1.024 0 1 DDAF CCOC(=O)CCn1ccc2cc(OC)c(OC)cc2c1=O 13800899 IXROVASOQODYJC-UHFFFAOYSA-N 305.330 1.972 0 1 DDAF CCNC(=O)N1CCN(c2cncnc2-c2ccccc2)CC1 1857616332 YKKGDZFJFHIKCU-UHFFFAOYSA-N 311.389 1.995 0 1 DDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CCc3ccccn3)S[C@H]12 1857634705 GXNVQNYXMIEQDU-FDLBOYPASA-N 320.370 1.223 0 1 DDAF CC(=O)Nc1cc2c(cc1NC(=O)c1cnccn1)OCCO2 1351638 IDRSQTCUXAAQNX-UHFFFAOYSA-N 314.301 1.459 0 3 DDAF COC(=O)N[C@@H](/C=C/c1ccccc1)[C@@H](C(C)=O)C(=O)OC 8689945 UGRJGXUZAFZMOI-XACNLCELSA-N 305.330 1.803 0 1 DDAF COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)C2CCC2)cc1 2356525266 LUZRIZLHYZOMGW-YHUYYLMFSA-N 305.374 1.189 0 1 DDAF CC(=O)NCCNc1n[nH]c(N)c1-c1nc2ccccc2s1 114399002 PIAUENQHFGKHDV-UHFFFAOYSA-N 316.390 1.817 0 1 DDAF CC(C)=CC(=O)N=c1ccn([C@@H]2CC[C@@H](O)[C@@H](C)O2)c(O)n1 2356716271 IHFHNBHVDHHAQP-GYSYKLTISA-N 307.350 1.041 0 1 DDAF CO[C@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2OC)[C@H]3C1)OCO5 147029086 UKSCMUVGDNAJMN-JUKXBJQTSA-N 315.369 1.841 0 1 DDAF C[C@H]1CN(C)C[C@]12COCCN(C(=O)Cc1ccccc1)C2 299843230 OSEWOEWBJMFAIH-YJBOKZPZSA-N 302.418 1.656 0 1 DDAF Nc1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1N 587651723 DDMDNLDWOLJIMN-UHFFFAOYSA-N 314.732 1.903 0 1 DDAF N[C@@H](c1ccsc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 587028491 YLNFQCLSUCQHMA-JTQLQIEISA-N 308.388 1.320 0 1 DDAF COC(=O)[C@H]1C[C@@]2(CCN1C)CC(=O)c1cc(C)cc(N)c1O2 587395194 LQYVCWIOHGHSKC-DYVFJYSZSA-N 318.373 1.548 0 1 DDAF COC(=O)c1ccnc2nc(-c3ccc(NC(N)=O)cc3)[nH]c12 587243239 HKQZWHBBTPMMMF-UHFFFAOYSA-N 311.301 1.902 0 1 DDAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2c(O)nc(O)nc2[nH]1 587052247 LVQILHLPQDIKHV-SSDOTTSWSA-N 321.724 1.366 0 1 DDAF COc1cc2c3c(c1)O[C@H](c1c(C)nc(O)nc1O)[C@@H](C2)C3=O 587436688 UEYDNNZIZDFWDH-XPTSAGLGSA-N 314.297 1.694 0 1 DDAF COc1cncc2nc(CCNC(=O)Cc3ccccc3)[nH]c12 587229029 YWQLAHIMVZABKA-UHFFFAOYSA-N 310.357 1.868 0 1 DDAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(CC=COC2=O)N1 963238350 YNPUBGVALXTPAN-YOEHRIQHSA-N 310.309 1.490 0 1 DDAF C[C@@H](O)C(=O)OC1(c2ccc(O)cc2)C[C@@H]2CC[C@H](C1)N2C 2356331659 MLAWOGWWJSYIKY-ZVEKRUBGSA-N 305.374 1.768 0 1 DDAF C[C@H]1CN(C2=NC(=O)/C(=C/c3c[nH]c4ncccc34)N2)CCO1 58566959 QRDHQVNRHFWDNG-BNDQCTAISA-N 311.345 1.110 0 1 DDAF Nc1nc(N)[n+](-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1 26503983 WZXDIDNXKGZFTJ-UHFFFAOYSA-O 300.292 1.863 0 1 DDAF CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@H](O)c3ccccc3)[C@@H]2O1 26289152 BYVJIRPIRRSHIN-NVBFEUDRSA-N 317.341 1.877 0 1 DDAF Nc1nc2c(c(=O)[nH]1)C[C@H](CNc1ccc(C(=O)O)cc1)CC2 28254356 ZVTWLWNPZSQSIK-SECBINFHSA-N 314.345 1.267 0 1 DDAF COc1cc(C=CCN[C@H](C(=O)O)[C@H](C)[C@H](C)O)ccc1O 2356554782 XXYLZEKPQREHDD-ZETOZRRWSA-N 309.362 1.474 0 1 DDAF CCOC(=O)Cc1cc(O)cc2c1C(=O)C[C@@H](C[C@@H](C)O)O2 2356622602 JQJYOBPTCQJBLG-BXKDBHETSA-N 308.330 1.603 0 1 DDAF C[C@H](O)CCCC=CCCC=CC=CC(=O)OC[C@@H](O)CO 2356663331 BHJSVLBWFAHTQJ-HOTGVXAUSA-N 312.406 1.883 0 1 DDAF COc1cc(O)c2c(c1)O[C@@]1(C)[C@H](C2=O)[C@@H](O)C[C@@H](C)[C@H]1O 14609807 PIJNYABFKNAKHE-PEYJJBGOSA-N 308.330 1.112 0 1 DDAF biogenic COc1cc(O)c2c(=O)cc(C3(O)CCC(=O)CC3)oc2c1 14680811 KFJURKSPWBQUFA-UHFFFAOYSA-N 304.298 1.838 0 1 DDAF biogenic Oc1nccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12 587129299 WLXOJPSQINEDQI-UHFFFAOYSA-N 303.232 1.706 0 1 DDAF Nc1cc(F)c(-c2nc3c(S)nc(S)nc3[nH]2)cc1N 587136404 FKVJFBCNNCQGLO-UHFFFAOYSA-N 308.367 1.901 0 1 DDAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccnc(N)c2[nH]1 587224526 JRNIBKXOZGVFIM-JTQLQIEISA-N 311.345 1.624 0 1 DDAF O=C(O)Cc1cc2c(O)nc(O)nc2nc1-c1cccs1 587564869 YBKIUKVODDMFBX-UHFFFAOYSA-N 303.299 1.792 0 1 DDAF Cc1nccn1C[C@]1(C)NCCc2ccc(C(=O)N(C)C)cc21 962930606 MALGOJSUEMVCSQ-SFHVURJKSA-N 312.417 1.954 0 1 DDAF CCOC(=O)C(=O)Nc1ccccc(Br)c1=O 169316481 OHAYYMPTDHDWGT-UHFFFAOYSA-N 300.108 1.311 0 1 DDAF N#CN1C[C@H]2[C@@H](C1)OCCN2c1nc2ccc(F)cc2s1 1857577746 MMDPZMJGNSAQNF-NWDGAFQWSA-N 304.350 1.806 0 1 DDAF Oc1ccc([C@@H]2OC[C@H](O)[C@H](c3ccc(O)cc3)[C@H]2O)cc1 2356419314 NMAKNUBSPANVCK-NXOAAHMSSA-N 302.326 1.675 0 1 DDAF COC(=O)c1ccccc1C(OC)=C1C[C@@H](C(C)(C)O)OC1=O 2356385002 FPBVSQDBWGKPLR-ZDUSSCGKSA-N 320.341 1.917 0 1 DDAF NNc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccccc1 59183862 WIUFBCVTFIQGJH-UHFFFAOYSA-N 318.340 1.857 0 1 DDAF Cn1ncc2c1CCCN(C1[C@H]3CC4C[C@H]1CC(O)(C4)C3)C2=O 101668612 PMAPWQRZSCAYLV-GEDIXKRISA-N 315.417 1.748 0 1 DDAF O=C(O)Cc1ccc([C@@H]2C(=O)[C@H]3SC=C[C@H]3NC2=S)cc1 28712509 IYRIFOOVYCNVAK-QKCSRTOESA-N 319.407 1.895 0 1 DDAF C[C@@H]1C(=O)Nc2cc(O)cc(c2O)[C@H](O)CC=CC=C[C@@H]1O 2356833003 IELHNBMQKDFDRD-QCZZGDTMSA-N 305.330 1.583 0 1 DDAF O=C(CN1CCC(c2cccc[n+]2[O-])CC1)NC1CCCCC1 35075426 OHBIXTVXXPTCEU-UHFFFAOYSA-N 317.433 1.948 0 1 DDAF Cc1ccccc1O[C@H]1c2ccccc2C[C@@]1(O)CNCCO 40864874 WGJPAKIMPPHUPQ-RBUKOAKNSA-N 313.397 1.984 0 1 DDAF CCCCn1nnnc1NC(=O)N[C@@H]1COC2(CCCC2)C1 82039596 JOBUFDIWCXXFGE-NSHDSACASA-N 308.386 1.696 0 1 DDAF CCOc1nc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N 144607181 VFOHYUAAFPAAFZ-UHFFFAOYSA-N 312.333 1.731 0 1 DDAF O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccnc1 95571752 XJLDXCLTUUUPIQ-ZWKOTPCHSA-N 322.412 1.912 0 1 DDAF C[C@H]1Cc2cc(Br)c(F)cc2C(CO)(CO)N1 587826017 JGDFVBXGTRIJKJ-ZETCQYMHSA-N 304.159 1.302 0 1 DDAF CCn1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cn1 587653087 PSKLTWUWVSOIRC-UHFFFAOYSA-N 302.721 1.955 0 1 DDAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(O)ccc3[nH]2)o1 586931504 VJPMYPUWCLLWGJ-UHFFFAOYSA-N 307.331 1.779 0 1 DDAF Cn1nc(-c2nc3ccnc(Br)c3[nH]2)c(F)c1O 587155564 MFXJMTFHUYNSPR-UHFFFAOYSA-N 312.102 1.966 0 1 DDAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@]2(CC=COC2=O)N1 963238344 YNPUBGVALXTPAN-PBHICJAKSA-N 310.309 1.490 0 1 DDAF O=C1/C(=C/c2cccs2)NC(=S)N1CN1CCOCC1 5841052 IHKNAOKZLOKQDG-FLIBITNWSA-N 309.416 1.095 0 1 DDAF Nc1nc(Cl)c2ncn([C@@H]3C[C@@H]4C[C@H](C(=O)O)O[C@@H]4C3)c2n1 13826872 RMHPYMWSFCOSCZ-WCTZXXKLSA-N 323.740 1.255 0 1 DDAF Cn1c(C(=O)N2CCNCC2)cc2[nH]c(=O)c3ccccc3c21 169352932 QGSPNVHRGUIXIK-UHFFFAOYSA-N 310.357 1.065 0 1 DDAF NC(=O)c1cc(F)cc2[nH]c(C3=N[C@H]4CCNC[C@@H]4S3)nc12 1857773300 KQRUVCRIBJGRNK-WPRPVWTQSA-N 319.365 1.025 0 1 DDAF CC1=C[C@@H](O)N(CCCCNC(=O)C=Cc2ccccc2)C1=O 2356489555 BJWYJZGECNLLCG-QGZVFWFLSA-N 314.385 1.703 0 1 DDAF O=C(NCCNC[C@H](O)c1cccc(O)c1)Nc1ccccc1 26966172 HKMZDJNWLKVIJQ-INIZCTEOSA-N 315.373 1.837 0 1 DDAF CC(=O)OCC(C)=C1CC[C@@]23CO[C@@H](C2)[C@@](O)(C(=O)O)CC[C@H]13 2356867637 WUDUPHAKVSKYPY-YQFWSFKMSA-N 324.373 1.661 0 1 DDAF Cn1cc(Nc2ncc(Cl)c(N[C@@H]3CC[C@@H]3C(N)=O)n2)cn1 84687163 PLJWNSJCDIUAGM-WCBMZHEXSA-N 321.772 1.283 0 1 DDAF CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 84635414 HGSHFGWWOPXUPH-WHOFXGATSA-N 305.378 1.672 0 1 DDAF CC(C)Nc1c(C(N)=O)nnc2cc(-c3cnn(C)c3)ccc12 95591920 HRYFKEPDIFHNOB-UHFFFAOYSA-N 310.361 1.950 0 1 DDAF Cc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3C2CCOCC2)cs1 299842725 JJRRWCYWMAVZKV-LSDHHAIUSA-N 321.446 1.806 0 1 DDAF CS(=O)(=O)N1CC[C@H]2[C@@H]1CCN2Cc1ccc2c(c1)OCO2 299843527 SXKHOBLNSYQIMH-STQMWFEESA-N 324.402 1.024 0 1 DDAF COC(=O)c1ccc2nc([C@H](N)Cc3cscn3)[nH]c2n1 587030015 YIRRQZBRUAGUSZ-MRVPVSSYSA-N 303.347 1.444 0 1 DDAF CCS(=O)(=O)NCCCc1nc2cc(Cl)cnc2[nH]1 586943174 XJIKHKBBIMLIFE-UHFFFAOYSA-N 302.787 1.483 0 1 DDAF COc1cccc2c3c(c(=O)n(C)c12)[C@H](O)[C@H](O)C(C)(C)O3 15216878 GQGXEILPTLCMFO-JSGCOSHPSA-N 305.330 1.112 0 1 DDAF endogenous,in-man Cc1ccccc1OC[C@@H]1CN(CN2CCOCC2)C(=O)O1 19973531 RJHPCMHUOPGAMH-AWEZNQCLSA-N 306.362 1.484 0 3 DDAF O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CC[C@@H](O)[C@@H](O)C1 1857754132 ZSPORYZIHQFYFP-OIOWFRMASA-N 315.291 1.673 0 1 DDAF NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F 584592306 PHKMVXSGDZSTNZ-UHFFFAOYSA-N 316.336 1.858 0 1 DDAF CC(=O)N[C@H](C(=O)Nc1ccc(N)nc1)C(C)(C)SN=O 28765408 SAPYECKPXDXYTE-SNVBAGLBSA-N 311.367 1.300 0 1 DDAF Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCC1CC1 103230936 KMQBABMBEFDUTM-UHFFFAOYSA-N 305.359 1.448 0 1 DDAF CCCCCCC(=O)n1c(=O)c(F)cn(C(=O)OCC)c1=O 28761597 GUHPWWMUNLMKEI-UHFFFAOYSA-N 314.313 1.764 0 1 DDAF CC1=C(CCC(=O)NCCCC[C@@H](N)C(=O)O)CN(C)C=C1 2356853727 RIUCHRHECABHGX-CQSZACIVSA-N 309.410 1.241 0 1 DDAF CC1CCN(CC(=O)N/N=C2\C(=O)Nc3ccccc32)CC1 31847857 VWMAUBHPBAQPRB-UHFFFAOYSA-N 300.362 1.191 0 1 DDAF CCOC(=O)Cc1cc(O)cc2c1C(=O)C[C@H](C[C@H](C)O)O2 299851776 JQJYOBPTCQJBLG-CABZTGNLSA-N 308.330 1.603 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)CC1(C[C@H](C(=O)O)[C@@H](C(=O)O)C1)O2 587407382 IZYZHOIGRXLCGT-UWVGGRQHSA-N 319.313 1.477 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3cc(F)c(C)cc3[nH]2)n(C)c1 586946748 FPZYSZRVHDBFRK-UHFFFAOYSA-N 322.365 1.924 0 1 DDAF N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCC1 84016681 FNDGNVWRJWXSGW-BJMVGYQFSA-N 303.274 1.535 0 1 DDAF COC(=O)[C@@](C)(O)/C=C/c1cc2ccc(O)c(OC)c2oc1=O 13337205 QMHAHKWRWQNBQI-MOEXGYKKSA-N 320.297 1.444 0 1 DDAF CCOC(=O)/C=C/[C@@H](CCC(=O)OC)NC(=O)C(F)(F)F 206037137 NKHKHZCEVQMNOD-WVXIBAHESA-N 311.256 1.106 0 3 DDAF COc1cc2c(cc1O)CCN1C=c3c4c(ccc3=C[C@@H]21)OCO4 2356330445 KBABSSONMXATFC-HNNXBMFYSA-N 323.348 1.261 0 1 DDAF COc1ccccc1N(C)Cc1ccc2nc(N)nc(N)c2n1 3814930 VLMGXHQHHQMEPY-UHFFFAOYSA-N 310.361 1.834 0 1 DDAF O=c1c(-c2nnn[nH]2)cnc2sc3ccc(Cl)cc3n12 27985930 MLCYFRQCVAVBQZ-UHFFFAOYSA-N 304.722 1.743 0 1 DDAF COc1cc2c3c(c1OC)N(C=O)[C@@H](OC)[C@H]3CCN2C=O 29132174 NZSGWLXZRUFFSJ-VFZGTOFNSA-N 306.318 1.103 0 1 DDAF CC(=O)O[C@@H]1C=C2C(=O)O[C@H](O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@@H]12 2356508039 AXYROLCKVUMFEF-POOJBGORSA-N 324.373 1.297 0 1 DDAF CCCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc3c(c2)CCO3)C1 61903023 YGXVYPYFXNPZED-SFHVURJKSA-N 316.401 2.000 0 3 DDAF CC(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)Cc3ccccc3)[C@@H](C1)N2C 2356626973 RDLWTVBVTQMPHR-HZMVEIRTSA-N 317.385 1.939 0 1 DDAF CCN1CCN(CC(=O)c2c(OC)cc(OC)cc2OC)CC1 36181468 ISIVUZLKZYPFTD-UHFFFAOYSA-N 322.405 1.533 0 1 DDAF CC(C)C[C@H]1COc2cc(NCCO)ccc2S(=O)(=O)N1 72121993 SDYFJZMQHMDDJB-LBPRGKRZSA-N 314.407 1.176 0 3 DDAF CCn1ccc(=O)c2cc(F)c(N3CCN(C=O)CC3)cc21 72125904 BOTJVKBBUITCAH-UHFFFAOYSA-N 303.337 1.439 0 1 DDAF COc1cc2c(c(O)c1OC)C(=O)O[C@@H]1C[C@H](C[C@@H](C)O)O[C@H]21 45495554 OAWLQCWPKLOBPA-PCAXDNMNSA-N 324.329 1.549 0 1 DDAF COc1ccc2c(c1)CCN[C@@H]2c1ccc(S(N)(=O)=O)cc1 84670512 AWTVGRZDCSRRQL-MRXNPFEDSA-N 318.398 1.578 0 1 DDAF COc1cncc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c12 587141563 TXBQBTDJTNHKEA-UHFFFAOYSA-N 322.321 1.420 0 1 DDAF CN(C)S(=O)(=O)c1cccc2nc(-c3csc(O)n3)[nH]c12 587018722 MKFYVZFARRTJBK-UHFFFAOYSA-N 324.387 1.642 0 1 DDAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587234678 HWJXKBAKNCLRTR-OLZOCXBDSA-N 313.405 1.164 0 1 DDAF CCc1cc(O)nc(SCc2nc3cc(N)ncc3[nH]2)n1 586967007 REIKZCKPSACNHK-UHFFFAOYSA-N 302.363 1.890 0 1 DDAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)NCO)[C@@H](c1ccc(Cl)cc1)C2 169372479 MNGVDWYOFWLFNF-TUVASFSCSA-N 308.809 1.972 0 1 DDAF NS(=O)(=O)c1cc2cc(CNCCCCO)sc2o1 1889952 XOBUXCVHSZLAIC-UHFFFAOYSA-N 304.393 1.004 0 1 DDAF F[C@H]1CN(C2CCOCC2)C[C@H]1OCc1nc2cccnc2[nH]1 2356324951 MFAOPZRIHQSVBY-GXTWGEPZSA-N 320.368 1.676 0 1 DDAF CC1=NNC(=O)[C@H]1[C@H](CC(=O)c1c[nH]c2ccccc12)C(=O)O 102951459 BORNQLUXTUACCC-IINYFYTJSA-N 313.313 1.563 0 1 DDAF COc1cc(Cc2c(N)nc(N)nc2OC)cc(OC)c1OC 27619712 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313.313 1.297 0 1 DDAF CCOCCN1CCN(C=C2NN=C(c3occc3C)O2)CC1 1857584363 LDHXNTWWLVLZEY-UHFFFAOYSA-N 320.393 1.322 0 1 DDAF C=C1C(=O)[C@H](OC(C)=O)C=C(C)C(=O)[C@H](O)[C@@H]2[C@@H]1CC2(C)C 253665316 BBRNVDBLOTVLMB-NFFDBFGFSA-N 306.358 1.596 0 1 DDAF NC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)C(=O)Nc1ccccc1 102916445 OMYKKPFHAQECTN-CYBMUJFWSA-N 322.324 1.129 0 1 DDAF CC(=O)O[C@@H]1CC[C@@H]2N[C@H]1C[C@@H]2S(=O)(=O)c1ccccc1 58569233 KOARYNWLUMXWBM-XQLPTFJDSA-N 309.387 1.285 0 1 DDAF Cc1nnsc1C1=NN[C@@H]2SC(c3cccc(F)c3)=NN12 103206393 DFGVAJGZOJZOTP-LBPRGKRZSA-N 320.378 1.945 0 1 DDAF Nc1n[nH]cc1-c1nc2cc(F)c(S(N)(=O)=O)cc2s1 114400123 MJSWBRWBMZMVTH-UHFFFAOYSA-N 313.339 1.055 0 1 DDAF O=S1(=O)C=C(c2ccccc2Cl)S(=O)(=O)CCC1 34045615 ZETVIDXPZMMLDJ-UHFFFAOYSA-N 306.792 1.872 0 1 DDAF Cc1nc(N)nc(-n2c(Nc3ccon3)nc3ccccc32)n1 71296822 RYMLCKLNKBGUNK-UHFFFAOYSA-N 308.305 1.833 0 1 DDAF CC(=O)N(Cc1ncc(C)o1)[C@@H]1CCN(Cc2nccn2C)C1 84259269 RCJNHDTZUSOHRW-CQSZACIVSA-N 317.393 1.340 0 1 DDAF 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1.531 0 1 DDAF CC(C)CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1 473110941 YEJCAPFHBURMPY-UHFFFAOYSA-N 315.417 1.862 0 1 DDAF O=C([C@H]1C[C@H]2CCN(Cc3ccccn3)C[C@@H]2O1)N1CCCO1 299842628 WCNCSEUIQBWBAV-BMFZPTHFSA-N 317.389 1.225 0 1 DDAF COc1ncc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)cn1 962924393 JXGMEDNGXIFZSF-OAHLLOKOSA-N 312.373 1.422 0 1 DDAF CCOC(=O)c1cc([C@@H]2NCCc3nc4ccccn4c32)[nH]n1 962985833 HRWJCNUPSMCPKF-AWEZNQCLSA-N 311.345 1.469 0 1 DDAF COc1nc(OC)c2scc([C@H]3CC(=O)[C@@H](CO)O3)c2n1 169308264 XRUQKQAVLRVQCM-RKDXNWHRSA-N 310.331 1.100 0 1 DDAF CC(=O)O[C@@H]1[C@@H](C)C[C@@]23[C@@H]4CCCN2CCC[C@]3(O)[C@@H]1CC4=O 205643645 PZPIHGZQLLYSOU-OFZVAZJBSA-N 321.417 1.523 0 1 DDAF O=C1C=C[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2C=CCCC[C@H](CCO)O1 1857626494 BRRPMHYWWKCDRQ-YIDVYQOGSA-N 310.390 1.325 0 1 DDAF COc1ccc2cc([C@@H](C)C(=O)NN3C(=O)C=CC3=O)ccc2c1 1857654934 ANQREWKDRHPVLP-LLVKDONJSA-N 324.336 1.908 0 1 DDAF NC(=O)c1cnc2c(NC3CC3)cc(=NC3CCCCC3)[nH]n12 1857772428 LWGWNDZZYKEIAA-UHFFFAOYSA-N 314.393 1.569 0 1 DDAF N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Br)cc1 26257633 RBSZPSHXPVWMBV-LBPRGKRZSA-N 308.179 1.854 0 1 DDAF CC(=O)O[C@@H]1C[C@H]2C[C@H](O)[C@H]([C@@H](O)c3ccccc3)[C@H]1N2C 2356631857 QTPGJJLBUUBVKK-DZTUFKMZSA-N 305.374 1.105 0 1 DDAF COP(=O)(C/C=C\Cn1cc(Cl)c(=O)[nH]c1=O)OC 66103861 QYTBVVMGAUWFRF-ARJAWSKDSA-N 308.658 1.232 0 1 DDAF COc1cc(O)c2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@]21O 14763293 ABLLSLSHQGLOPV-JKSUJKDBSA-N 302.282 1.820 0 1 DDAF biogenic CCOC(=O)C1=CCN(S(C)(=O)=O)[C@@H]1c1ccc(C)cc1 72136544 PBMKVEBSOJQXEO-CQSZACIVSA-N 309.387 1.801 0 3 DDAF CCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4ccccc4)C(=O)[C@@H]13)O2 195486018 CNSGYHNQURHNQW-LUXYFRNMSA-N 313.353 1.532 0 1 DDAF Cc1cnc(N2CCC[C@@H](C(N)=O)C2)nc1NC1CCCC1 82203047 YHTNOFUQGKADAN-GFCCVEGCSA-N 303.410 1.841 0 1 DDAF COC1CCC2(CC1)Cc1ccc(O)cc1[C@]21N=C(N)N(C)O1 141476274 IZKXHQPDZDWEDD-QWFMPGPPSA-N 317.389 1.868 0 1 DDAF COC[C@]1(O)CC[C@H](C(C)C)[C@H]2C=C(C(=O)O)COC(=O)[C@@H]21 140697800 GDHHKCMRHUSLJA-BRXULGCHSA-N 312.362 1.230 0 3 DDAF O=c1[nH]nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]1 95584154 SYQMYTUNIUZPQN-UHFFFAOYSA-N 310.292 1.697 0 1 DDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NC1CCCC1 618015087 SUWKAQWXCBWJPT-DETPVDSQSA-N 316.405 1.253 0 1 DDAF CN1CCCN(/C=C2\CCn3c2nc(=O)c2ccccc23)CC1 653874621 PTYBIMBYCKHMEL-BUHFOSPRSA-N 310.401 1.779 0 1 DDAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2c(N)ncnc2[nH]1 587070994 UUEDJQZSYMUWSQ-VIFPVBQESA-N 302.769 1.874 0 1 DDAF COc1ccc2c(c1)C[C@@H](c1nc3c(O)nc(N)nc3[nH]1)CC2 587946517 KVURVIQSJXTBSL-VIFPVBQESA-N 311.345 1.922 0 1 DDAF Oc1nc(O)c2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2n1 587126646 LUEIGEBTBJOCFY-UHFFFAOYSA-N 318.255 1.704 0 1 DDAF COC(=O)c1ccnc2[nH]c(-c3cccc(NC(N)=O)c3)nc12 587242314 PZZWXTXCOFHVSV-UHFFFAOYSA-N 311.301 1.902 0 1 DDAF CCOC(=O)[C@@H]1CCOC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587410911 HFAVLEQKENDBHU-SJCJKPOMSA-N 319.357 1.881 0 1 DDAF CC(=O)OC[C@H]1CC[C@H]2[C@@H](C=C[C@@](C)(O)[C@@H]2C(=O)CCO)C1 1772572217 QKGBENBCVWCHAP-CUINURIISA-N 310.390 1.471 0 1 DDAF O=S(=O)(Cc1c(F)cccc1Cl)c1ccc(O)nn1 11536177 NLSYQSDLNJJPFN-UHFFFAOYSA-N 302.714 1.949 0 1 DDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2N=O 169339027 JPXPPNDOWXIQHA-XDQVBPFNSA-N 318.329 1.919 0 1 DDAF CN1CCN(c2nc(N)nc(-c3c(F)cccc3F)n2)CC1 169349147 SZHYFFNKNVXBGX-UHFFFAOYSA-N 306.320 1.151 0 1 DDAF CC(C)(N=c1nc(-c2ccncc2)[nH]c2cnccc12)C(=O)O 1857551854 OQRUYEZIKILWAN-UHFFFAOYSA-N 309.329 1.784 0 1 DDAF COC(=O)C[C@H](Nc1ccc(C=O)cc1)[C@H](O)C=C[C@@H](C)O 2356410429 LANWWIQLMZOPKM-BYCMXARLSA-N 307.346 1.141 0 1 DDAF CC=C1CN2[C@H]3C[C@@]45c6cc(O)ccc6N[C@@H]4[C@H]2C[C@H]1[C@@H]3[C@@H]5O 2356784984 QYUHNJGHFHGKPS-VCKDFSPNSA-N 310.397 1.838 0 1 DDAF Cn1cc(CCC(=O)N2CCc3cccc4c3[C@H]2CNC4=O)cn1 45340148 SBMIMFRSDNEULS-OAHLLOKOSA-N 324.384 1.222 0 1 DDAF CC1(C)OC(=O)C(c2nc3cc(Br)ncc3[nH]2)=C1N 587255171 GVEDNDYGADDUGW-UHFFFAOYSA-N 323.150 1.726 0 1 DDAF CCCc1c(O)ccc2c1O[C@](CN)(CCC(=O)O)CC2=O 587473115 QCNHKRPWQGIDGC-MRXNPFEDSA-N 307.346 1.872 0 1 DDAF Cn1cc(CC[C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cn1 962890136 BURGQSOHCNVBQR-GJZGRUSLSA-N 303.337 1.832 0 1 DDAF CN1CCc2cn(C)nc2[C@]12C(=O)Nc1cccc(Cl)c12 963953686 CHMRMOBGXGQDJL-OAHLLOKOSA-N 302.765 1.757 0 1 DDAF Cc1cc2c(cc1O)[C@H](c1ccncc1F)N[C@H](C(=O)O)C2 963486954 AHXIVGFXGUXUOQ-ZFWWWQNUSA-N 302.305 1.923 0 1 DDAF CC(=O)N1C(=O)[C@H](C)[C@@H]2[C@H]1CCN2C(=O)OCc1ccccc1 13471468 GLWBEGURQKCXAV-KCPJHIHWSA-N 316.357 1.791 0 1 DDAF O=C1CCCN1c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)n1 167889867 HRYNTTXVMCLABE-UHFFFAOYSA-N 324.384 1.761 0 1 DDAF CC(=O)N1c2ccccc2C(=O)NC[C@@H]1C(=O)NC(C)(C)C 203464094 WILNAYYUKYTQOL-CYBMUJFWSA-N 303.362 1.066 0 3 DDAF CN(C)CCNC(=O)[C@H]1CCCN(c2nc3ccccc3o2)C1 218659 ZZCUFHODHRESMB-ZDUSSCGKSA-N 316.405 1.722 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSC3)nc21 6425956 CCPFENJVIWXKFU-UHFFFAOYSA-N 323.349 1.764 0 1 DDAF CC(=O)N1C(=O)[C@@H](C)[C@H]2[C@@H]1CCN2CC(=O)Cc1ccccc1 29479189 WCYCXBPFZYCLKD-ZLIFDBKOSA-N 314.385 1.266 0 1 DDAF O=P(O)(O)C(Nc1nccc2ccccc12)P(=O)(O)O 24666638 JPVMIOWESIQIGB-UHFFFAOYSA-N 318.162 1.286 0 1 DDAF in-vitro COC(=O)COc1ccc(Oc2nc(OC)cc(OC)n2)cc1 103280928 YGXJPROPDPFTNH-UHFFFAOYSA-N 320.301 1.838 0 1 DDAF CN1CCN(C[C@@H](O)COc2cccc3ncccc23)CC1 22934448 OHUCLLOMWGDKKA-CQSZACIVSA-N 301.390 1.222 0 1 DDAF Cn1cncc1C(=O)CCc1ccccc1N1C(=O)CCC1=O 13434403 DABGIRRICMIDLI-UHFFFAOYSA-N 311.341 1.889 0 1 DDAF biogenic CCCn1c(=O)c(NCC2CC2)c2n(c1=O)C[C@H](C(C)C)N2 82206433 MTVCZLVXXZVGBZ-GFCCVEGCSA-N 306.410 1.692 0 1 DDAF C[C@@H]1O[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)CC[C@H]1O 238752068 IEOXNDOOKTVJRQ-HWNAMQAFSA-N 308.330 1.498 0 1 DDAF CC1(C)O[C@@H]2O[C@@H]3[C@H](CN)O[C@H](c4ccccc4)O[C@@H]3[C@@H]2O1 263591607 WDJTYDGUYHVEBN-IWTMDLJTSA-N 307.346 1.304 0 3 DDAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2c(N)ncnc2[nH]1 587070985 UUEDJQZSYMUWSQ-SECBINFHSA-N 302.769 1.874 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H]1S(C)(=O)=O)O2 587411246 YSRVMRDFYQIUKR-UKRRQHHQSA-N 309.387 1.878 0 1 DDAF N=c1[nH]cc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)nc-2[nH]1 587118856 QIDRLRWBFDDRSU-UHFFFAOYSA-N 323.282 1.858 0 1 DDAF NC(=O)c1cccc2nc(CC(=O)OCc3ccccc3)[nH]c12 587782982 UVQNEJNYMLNXHA-UHFFFAOYSA-N 309.325 1.948 0 1 DDAF O=C(O)CNCCNCc1nc2cc(Cl)c(F)c(F)c2[nH]1 587229459 XUORCPDUFXKSBO-UHFFFAOYSA-N 318.711 1.258 0 1 DDAF COC(=O)c1cnn(C)c1[C@@H]1NCCc2cc(C)c(F)cc21 962141075 AWBGRKQGZAJQRE-CQSZACIVSA-N 303.337 1.889 0 1 DDAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2ncccn2)N1 963238335 YLOWRSHQFSIRQS-CABCVRRESA-N 306.325 1.713 0 1 DDAF COC(=O)c1cc(C)c2c3c(c(O)cc(OC)c13)C(=O)O[C@@H]2O 2356383682 UTTGNTRKDZBEQL-HNNXBMFYSA-N 318.281 1.810 0 1 DDAF CO[P@@](=O)(N[C@@H](CCC(=O)O)C(=O)O)c1ccccc1 29319878 GXNJJDKOTVYWOC-WVDJIFEKSA-N 301.235 1.059 0 1 DDAF COC(=O)C1=C(O)C(C)=CO[C@H]2Oc3cccc(O)c3C(=O)[C@H]12 2356649035 XMYSDPQLQGXSTR-LRDDRELGSA-N 318.281 1.829 0 1 DDAF CCn1c(-c2nonc2N)nc2cnc(Br)cc21 35086791 BDVLCOBTGBLROW-UHFFFAOYSA-N 309.127 1.846 0 1 DDAF in-vitro CO[C@@H]1C[C@]23C(=CC1=O)CCN2CCc1cc2c(cc13)OCO2 15204086 JMJHKPFOIXDVST-QZTJIDSGSA-N 313.353 1.787 0 1 DDAF biogenic C[C@H](O)CN(C[C@H](C)O)C(=O)c1cc(-c2ccccc2)[nH]n1 96272560 WZAAYXFDHGTELO-RYUDHWBXSA-N 303.362 1.281 0 1 DDAF O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccn1 95573266 ZWCVNJVVVNDHTO-ZWKOTPCHSA-N 322.412 1.912 0 1 DDAF C[C@H](CCC(=O)O)Cc1nc2cccc(S(N)(=O)=O)c2[nH]1 587962108 ADLPOHOTQCPLJU-MRVPVSSYSA-N 311.363 1.254 0 1 DDAF C[C@@]1(CC(N)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577759 LOMURMJYGZQSMA-YOEHRIQHSA-N 313.309 1.988 0 1 DDAF COc1cc2c3c(c1)O[C@@](C)(CN1C(=O)CCC1=O)[C@@H](C2)C3=O 587438342 OLJQGQVDLJXOML-GTNSWQLSSA-N 315.325 1.350 0 1 DDAF N=c1[nH]c2nc(-c3cccc(N)c3C(=O)O)nc-2c(Cl)[nH]1 587248579 UKRYOSWCTPLFFT-UHFFFAOYSA-N 304.697 1.318 0 1 DDAF C[C@H](N)CNc1cnc(C(N)=O)c(-c2cc3ccccc3[nH]2)n1 584905415 NYYIGJQYEWZYJP-VIFPVBQESA-N 310.361 1.483 0 1 DDAF in-vitro Nc1cccc(C(=O)O)c1-c1nc2c(S)nc(S)nc2[nH]1 587251103 YZJNCYLGEVPTHG-UHFFFAOYSA-N 319.371 1.878 0 1 DDAF C[C@H]1C(=O)O[C@H]2C[C@@H]3[C@@H](O)CCC[C@@H]3[C@]3(CCC(=O)OC3)[C@H]21 685935645 FQIJIXDHDJNSIE-JVQGECRGSA-N 308.374 1.668 0 1 DDAF biogenic,in-vitro CC(C)(CCn1cnc2c(=O)[nH]cnc21)CCP(=O)(O)O 13735748 KIMPUJXERPVMFK-UHFFFAOYSA-N 314.282 1.104 0 1 DDAF O[C@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2Cc1ccc2c(c1)OCO2 169291627 AVNYJOIRGGOFFW-WHMHSRGNSA-N 309.365 1.676 0 1 DDAF O=C(O)[C@H](O)c1ccc(-c2ccc([C@@H](O)C(=O)O)cc2)cc1 169721347 KUFHWFIGRQZWED-ZIAGYGMSSA-N 302.282 1.590 0 1 DDAF N[C@H](C[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)O)C(=O)O 13491578 NBIRGKJYBWLDLM-WCBMZHEXSA-N 305.252 1.751 0 1 DDAF CO[C@H](c1ccc(O)cc1O)[C@H](O)[C@@H](O)c1ccc(O)cc1 2356431588 WLFQVXNLLVZTRL-ARFHVFGLSA-N 306.314 1.585 0 1 DDAF CC(C)S(=O)(=O)NC[C@@H]1CC(c2cccc(F)c2)=NO1 103248002 UVBGMWOOPNXRLD-LBPRGKRZSA-N 300.355 1.647 0 1 DDAF C[C@H](N)C(=O)N[C@H](C12CC3CC(CC(C3)C1)C2)P(=O)(O)O 26292132 LWSKWINCKGKTSK-UZKBDSSMSA-N 316.338 1.170 0 1 DDAF CC(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@]2(C)C2=C(C(=O)OC2)[C@H]1O 2356594805 IXRCUCMDEOVZLM-VWPFQQQWSA-N 308.374 1.979 0 1 DDAF CC=CC(C)=C[C@@](C)(O)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 2356605724 OTCGXJRNGOQUDA-CXAGYDPISA-N 323.389 1.023 0 1 DDAF NC(=O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1 35899586 ZABZTMRNFIJNRK-UHFFFAOYSA-N 321.764 1.046 0 1 DDAF Cc1c(F)ccc2[nH]c(C(=N)N3C[C@@H]4CN(C)C[C@@H]4C3)nc12 73222745 IQFSLGXXRJNFFI-PHIMTYICSA-N 301.369 1.829 0 1 DDAF COc1cc2c(cc1O)[C@H](O)CN1CC=C3C=C[C@@H](OC)C[C@@]321 15203921 ULTDKXBLMUPIBH-XHBKTUGNSA-N 315.369 1.860 0 1 DDAF biogenic CC(=O)N[C@H]1CCN(c2ncc(C)c(NC[C@H]3CCCO3)n2)C1 82203250 JFJKMWWKPYNEHO-UONOGXRCSA-N 319.409 1.091 0 1 DDAF COc1cccc(CNS(=O)(=O)c2ccc(C(=N)N)cc2)c1 95564817 VREIYKQQHSBTGF-UHFFFAOYSA-N 319.386 1.458 0 1 DDAF Nc1cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2cn1 587129258 VWXTURROJHUJCJ-UHFFFAOYSA-N 302.248 1.582 0 1 DDAF Nc1sc2c(c1-c1ccc3c(O)nc(O)nc3n1)CCOC2 587563358 GLASWAKUJAXMLM-UHFFFAOYSA-N 316.342 1.819 0 1 DDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)CO)N1 587825318 GYFABKQQSFVVEH-JPWUCKPDSA-N 304.159 1.517 0 1 DDAF COc1cc2c3c(c1)O[C@@](CCC(=O)O)(C(=O)O)[C@@H](C2)C3=O 587447103 LJNDLZCTWPEWNG-BJOHPYRUSA-N 306.270 1.131 0 1 DDAF COc1cccc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1 13826935 ASGOXEPBGOCVQW-BQYQJAHWSA-N 312.329 1.139 0 1 DDAF COc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(O)cc32)cc1 103256324 PEOHQSAXQBTMCL-KRWDZBQOSA-N 313.309 1.814 0 1 DDAF NC(=O)C[S@@](=O)C[C@H]1CNCC[C@H]1c1ccc(Cl)cc1 58511579 HTNCAQKKLWFUAC-POEZALAKSA-N 314.838 1.267 0 1 DDAF Cc1ccc2nc3c(O)n(CCN4CCNCC4)cnc-3c2c1 101499952 IJQJQTPKJQUPBB-UHFFFAOYSA-N 311.389 1.455 0 1 DDAF c1ccc2c(c1)CC[C@@H](CNCCCNC1=NCCCN1)C2 26640755 GQOKECFRMTWTNS-OAHLLOKOSA-N 300.450 1.710 0 1 DDAF CC(C)c1noc([C@H]2C[C@H](NC(=O)c3cnccn3)CN2C)n1 2356812661 BKXIIIMMKGKKBN-CMPLNLGQSA-N 316.365 1.158 0 1 DDAF COc1ccc([C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2O)cc1 14758879 IIQJLBKXWGKSKE-BBRMVZONSA-N 302.282 1.784 0 1 DDAF biogenic COC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(c4cccc(Cl)c4)C(=O)[C@@H]13)O2 195388294 JMMVFEXMFJPKAO-BCUIYNNISA-N 319.744 1.799 0 1 DDAF COc1ccc2c(c1OC[C@@H](O)CNC(C)C)CO[C@H](C)C2=O 96908425 WIEXRSIZJAVNKZ-NEPJUHHUSA-N 323.389 1.534 0 1 DDAF COc1cc(OC)cc(C(=O)OCCCN2CCN(C)CC2)c1 95755454 UPDGRHNOEBZQEV-UHFFFAOYSA-N 322.405 1.498 0 1 DDAF C[C@@H](C(=O)NCc1ccc(Cl)cc1)N1C(=O)C[C@@H](C)C1=O 299858943 FGHLGYJGAYIXAF-ZJUUUORDSA-N 308.765 1.740 0 1 DDAF NS(=O)(=O)c1cccc2nc([C@H]3CCCC(=O)CC3)[nH]c12 586884735 IOWWCDOVMVBZMI-VIFPVBQESA-N 307.375 1.827 0 1 DDAF CN(C)c1ccc(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)nc1 587195502 WJTKNABUPFOELY-UHFFFAOYSA-N 317.374 1.338 0 1 DDAF CS(=O)(=O)Nc1ccccc1Cc1nc2cnnc(O)c2[nH]1 586949333 TZLCSZPCCITNDD-UHFFFAOYSA-N 319.346 1.021 0 1 DDAF NCCOCCOCCc1nc2c(Cl)c(Cl)cnc2[nH]1 587245930 HLTWXBFTIQBPEP-UHFFFAOYSA-N 319.192 1.799 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3c(Cl)ccnc3[nH]2)c1 587260093 RVSHBBBSIYHODO-NSHDSACASA-N 315.764 1.953 0 1 DDAF COc1ccc(-c2nc(SCC(=O)O)n[nH]2)c(OC)c1C 205430307 QPQQEBKERUFPCW-UHFFFAOYSA-N 309.347 1.974 0 1 DDAF COC(=O)[C@@H]1CC[C@H]([C@H](C)CO)[C@]12Oc1ccc(O)cc1C2=O 2356334263 CJKHTLRUBMTPPH-QKCCSUDSSA-N 320.341 1.534 0 1 DDAF NC(=O)c1cc(S(=O)(=O)NCCCc2ccccc2)cs1 6859492 QBRQAWQDERBIMV-UHFFFAOYSA-N 324.427 1.758 0 3 DDAF CN1CCC(N2C[C@H]3C[C@H]2C(=O)N(C)c2ccccc2O3)CC1 2356299150 ZLFHPSPTXVKYCS-ZBFHGGJFSA-N 315.417 1.579 0 1 DDAF N[C@]1(C(=O)O)[C@H]2C[C@H](CCc3ccccc3)[C@@H](C2)[C@@H]1C(=O)O 102403813 UKVYGVWUUXAVTQ-CNUKPYSBSA-N 303.358 1.758 0 1 DDAF O=C(O)c1cc2[nH]c3cc(Br)ccc3c(=O)n2n1 100570105 KOGSDQOKSOPVQA-UHFFFAOYSA-N 308.091 1.637 0 1 DDAF O=C(Oc1ccccc1)N1CCNC[C@H]1COc1cccnc1 114577754 HNZAYFDCLIJASH-AWEZNQCLSA-N 313.357 1.933 0 1 DDAF O=C1C[C@]2(CCc3ccccc3C2)C(=O)N1CN1CCOCC1 64510242 JINNUXRWKQAHFO-GOSISDBHSA-N 314.385 1.210 0 1 DDAF COCNC(=O)c1cc(Br)c(Br)[nH]1 13450877 WUUXEVGYTLVDBQ-UHFFFAOYSA-N 311.961 1.873 0 1 DDAF biogenic Cc1cccnc1CNC(=O)c1nc(N)nc(-c2ccco2)n1 45347440 AIOIYFXDTRSDOY-UHFFFAOYSA-N 310.317 1.347 0 1 DDAF CCOCn1c(Sc2cccc(N)c2)c(C)c(=O)[nH]c1=O 84652341 GHQCJSKLFDSJES-UHFFFAOYSA-N 307.375 1.572 0 1 DDAF NCCNC(=O)CO[C@H](c1cccnc1)c1ccccc1Cl 45323768 UHRDNUZLNOCGBI-MRXNPFEDSA-N 319.792 1.916 0 1 DDAF CCOC(=O)CCNc1nc(N2CCN(CC)CC2)ncc1C 82202685 HKYGBKRPQNBXEK-UHFFFAOYSA-N 321.425 1.292 0 1 DDAF C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N(C)C 95584316 UCYRVSPHWUSSEB-MRVPVSSYSA-N 301.350 1.042 0 1 DDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N(C)CC1CC1 618014345 VGEPYBBUFFXAHH-DETPVDSQSA-N 316.405 1.063 0 1 DDAF Cc1nc(-c2cnn3c2[nH][n+](=O)c2ccc(Cl)cc23)n[nH]1 377444195 YBDMXUCMCFZLLU-UHFFFAOYSA-N 302.705 1.477 0 1 DDAF COc1ccc(NC(=O)COc2ccccc2)c(C(N)=O)c1 473112354 DQDXSRPKBHLGJS-UHFFFAOYSA-N 300.314 1.812 0 1 DDAF N[C@H]1C=C(C(=O)O)C[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O 653864075 SHPKCOAQBMVBGM-GVDBMIGSSA-N 313.353 1.828 0 1 DDAF CC(C)Oc1ccc2nc(CNCCNCC(=O)O)[nH]c2c1 587229227 SKAQFSXYTZTNRW-UHFFFAOYSA-N 306.366 1.114 0 1 DDAF CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)CC1CC1 225943061 MBHMCPDRAOESBT-UHFFFAOYSA-N 300.362 1.985 0 1 DDAF O=C1[C@H]2CCCN2C(=O)N1CN1CCN(c2ccccc2)CC1 13760029 FJMUZIIYDOMGAV-OAHLLOKOSA-N 314.389 1.193 0 1 DDAF COc1ncc(-c2ccn3nccc3n2)cc1NS(C)(=O)=O 1857613102 UHHXNKYPVVAPEH-UHFFFAOYSA-N 319.346 1.171 0 1 DDAF CCCCNC(=O)NCCNC[C@H](O)COc1ccccc1 28263755 XUYWZDFCPROTSE-AWEZNQCLSA-N 309.410 1.115 0 1 DDAF COc1ccc(C=CC(=O)O[C@@H]2CC[C@@H](O)[C@@H]2O)cc1OC 2356307962 HAHRBNYTEVACNJ-KFNAQCHYSA-N 308.330 1.144 0 1 DDAF CN(C)CCN(C)CCS(=O)(=O)Cc1cccc(F)c1 103249103 YLYNDAKJUFGMGG-UHFFFAOYSA-N 302.415 1.234 0 1 DDAF Cc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC=C(C(N)=O)C3=N2)cc1 104032959 GCZCOCDJFNPBTM-NEPJUHHUSA-N 324.306 1.959 0 3 DDAF O=C1C[C@@H]2CCc3ccccc3C2=NN1CCCc1nn[nH]n1 103297173 CBUBCPSMMIKBIN-LBPRGKRZSA-N 310.361 1.331 0 1 DDAF O=c1cc(-c2c[nH]c3ncccc23)nc(NC2CCOCC2)[nH]1 101473291 JRYZKNITVQQTFF-UHFFFAOYSA-N 311.345 1.904 0 1 DDAF O=C(NO)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 28112030 FLVDVDSTGIFPRY-AWEZNQCLSA-N 305.378 1.735 0 1 DDAF C=CC1=C(C)C(=CC2=C(C)[C@@H](CCC(=O)O)C(=O)N2)NC1=O 2356560761 DTMJEYOLCJMABV-LLVKDONJSA-N 302.330 1.387 0 1 DDAF COc1ccc(CN2C(=O)CO[C@H]3CN(C(C)C)C[C@@H]32)cc1 2356562814 FOPZXFKIGCLQKK-HOTGVXAUSA-N 304.390 1.515 0 1 DDAF Cc1cn(C[C@H]2CN2Cc2ccc(Cl)cc2)c(=O)[nH]c1=O 66075990 OESILDJGFGKTFF-YJJYDOSJSA-N 305.765 1.383 0 1 DDAF COc1cc(O)cc2c1C(=O)O[C@H](C)C[C@@H](O)[C@H](O)CCCC2 2356803243 WWEJSODFEKPGPJ-LERXQTSPSA-N 324.373 1.784 0 1 DDAF COc1c2c(cc3c1[C@@H](O)N1CC[C@]34C=C[C@H](O)C[C@@H]14)OCO2 138304774 LIVUTGYRKAGOAV-MQGWPWSLSA-N 317.341 1.061 0 1 DDAF NC(=O)c1cc[n+](C/C=C/CN2C=C/C(=C\N=O)C(F)=C2)cc1 138110116 BEBHYWACBVLSFH-PFECELASSA-O 315.328 1.920 0 1 DDAF CC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)CC1CC1 95894506 UKUOOPJHBIFQIE-XYJFISCASA-N 314.385 1.509 0 1 DDAF O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1ncccn1 299826704 RZMVVXWWXFKAAZ-UHFFFAOYSA-N 312.264 1.845 0 1 DDAF CCS(=O)(=O)c1ccc2nc(C3(O)CCOCC3)[nH]c2c1 586912444 DDMQORRAFSTJDH-UHFFFAOYSA-N 310.375 1.355 0 1 DDAF CS(=O)(=O)c1nc(-c2cccs2)cc([C@@H]2CCC(=O)N2)n1 1772584316 FOSKCKIJBAMBFX-QMMMGPOBSA-N 323.399 1.560 0 1 DDAF CCc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(CC)n1 1772642940 PPLQVAOGGNXRDF-UHFFFAOYSA-N 306.391 1.984 0 1 DDAF O=C(CCc1ccccc1C(F)(F)F)N1C[C@@H](O)[C@H](O)C1 1772619984 UIZDKFSWLVLPPG-VXGBXAGGSA-N 303.280 1.202 0 1 DDAF COc1ccc(CCN2[C@@H]3[C@H]4[C@@H]5C[C@H]6[C@H]7[C@H]5[C@@H]3[C@H]7[C@@]2(O)[C@H]64)cc1 169615245 TWMXGXSGGIIQDM-DCRCDONJSA-N 309.409 1.998 0 1 DDAF COC(=O)[C@]1(O)C[C@@H]2O[C@H](C)[C@@H](C)c3c(C)c(O)cc(c32)O1 2356326687 YEZMCYKWBDSBML-QONCIYSQSA-N 308.330 1.908 0 1 DDAF Cc1cc(=O)c2c(O)cc3c(c2o1)[C@@H]1C[C@@H](O)CN(C)[C@@H]1O3 2356393973 ZGYYRIFGZCPVAE-YNEJBJPTSA-N 303.314 1.306 0 1 DDAF O[C@@H]1C=C[C@@H](NCc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H]1O 28471726 HBOGTVGMKJOXLA-NCXUSEDFSA-N 311.381 1.464 0 1 DDAF O=P(O)(O)C(Cl)(Cl)[P@@](=O)(O)c1ccccc1 27553387 RSCQPGCRHVLHEN-UHFFFAOYSA-N 304.990 1.849 0 1 DDAF O=S(=O)(NCCCCc1c[nH]cn1)NCc1ccccc1 26835694 DKBPZELZTXZXGH-UHFFFAOYSA-N 308.407 1.357 0 1 DDAF O=C(O)Cn1c(Cn2nnc3ccccc32)nc2ccccc21 26255318 MYHMLVHZZOHUDX-UHFFFAOYSA-N 307.313 1.914 0 1 DDAF COc1cccc(CCn2c(N)cc(=O)[nH]c2=S)c1OC 36380739 BSMOEDOKJNQQKC-UHFFFAOYSA-N 307.375 1.748 0 1 DDAF CS(=O)(=O)N(Cc1ccc2ccccc2c1)[C@H]1CCNC1 45254343 MOEMPBAHOJKXBG-INIZCTEOSA-N 304.415 1.963 0 1 DDAF O=C(NC[C@H]1CC[C@H]2[C@H](CN2Cc2nccs2)O1)C1CCC1 95866619 KDNNCMYFFNKLIB-RDBSUJKOSA-N 321.446 1.791 0 1 DDAF CC(C)[C@]12CC[C@](C)(O1)[C@@H]1CC[C@](C)(S(=O)(=O)O)[C@H]1[C@@H]2O 95560889 PBDNFCSOADCJKH-UMBPPFEGSA-N 318.435 1.998 0 1 DDAF C[C@@H]1NC(=O)c2ccccc2-n2c1nc1c(c2=O)C=CC=CO1 96906157 QAMUEVCOVRRFPK-JTQLQIEISA-N 307.309 1.956 0 1 DDAF CCC(=O)N1CC[C@@H](c2nc3c(c(NC)n2)CN(C)CC3)C1 299850344 ASKAJXQVUCWVBJ-LLVKDONJSA-N 303.410 1.232 0 1 DDAF N=C1N[C@@H]2CC[C@@H](NC(=O)c3ccc(F)cn3)C[C@@H]2CS1 473131796 PDBMBHJMZZEVFL-FBIMIBRVSA-N 308.382 1.759 0 1 DDAF Cc1cnc2nc(-c3ccc(S(=O)(=O)N(C)C)o3)[nH]c2c1 586930855 IGDBIJUYUXVQEO-UHFFFAOYSA-N 306.347 1.777 0 1 DDAF CN(C)S(=O)(=O)c1cccc2nc([C@H]3CC[C@@H](N)C3)[nH]c12 587246698 ISMPWAKIQDAXGK-VHSXEESVSA-N 308.407 1.408 0 1 DDAF Nc1ncnc2[nH]c(-c3cn(-c4ccc(Cl)cc4)nn3)nc12 587075026 DKPZTOOYRQAHOX-UHFFFAOYSA-N 312.724 1.836 0 1 DDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1[C@H](O)CO 587607062 HCVVELCAWAWSMN-CKUKBARFSA-N 302.282 1.076 0 1 DDAF Cc1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)nn1C 587652917 OBLXNMFTPVDIBJ-UHFFFAOYSA-N 302.721 1.780 0 1 DDAF COc1ccc2c(c1)[C@]1(NCCc3nc4ccccn4c31)C(=O)N2 962985730 RHACRMFBAAIDKG-GOSISDBHSA-N 320.352 1.684 0 1 DDAF COc1cc2c(cc1O)[C@H]1c3ccc(O)cc3OC[C@@]1(O)C2 13379114 RDWWRPSMRUBPHK-SJORKVTESA-N 300.310 1.918 0 1 DDAF biogenic,in-vitro COc1ccccc1C(=O)NC(=O)O[C@H]1CN2CCC1CC2 13454180 FHJPLKADZLQKKD-AWEZNQCLSA-N 304.346 1.656 0 1 DDAF O=c1n(CCCCNCc2cccs2)c(O)c2n1CCC2 169725411 NLYLXVKYEFUVAO-UHFFFAOYSA-N 307.419 1.933 0 1 DDAF CC(C)NC(=O)CN1Cc2ccc(-c3cncnc3)nc2C1=O 205213284 MKKDVNFEPIGTHF-UHFFFAOYSA-N 311.345 1.019 0 3 DDAF C1CCN(CCCN2CCN(CCCN3CCCC3)CC2)C1 22938120 TZVWNMMWUDQCAQ-UHFFFAOYSA-N 308.514 1.576 0 1 DDAF CC(C)S(=O)(=O)N[C@H]1CCCN(C(=O)c2ccccc2)C1 29127132 DWVGGFXDHHFMGM-AWEZNQCLSA-N 310.419 1.619 0 1 DDAF CC(C)(O)[C@@H](O)COc1c2ccoc2c(O)c2oc(=O)ccc12 2356582002 SMXCZWUSKFXTLY-JTQLQIEISA-N 320.297 1.755 0 1 DDAF CCCN1CN[C@@H]2[C@@H](C1)C(=O)NC(=O)N2c1ccccc1F 213813233 DPNKBECFCNJAPO-MFKMUULPSA-N 306.341 1.097 0 1 DDAF CN1CCO[C@H](COc2ccc(CN3CCOCC3)cc2)C1 40829317 NVSNIJXGSXXZLS-KRWDZBQOSA-N 306.406 1.228 0 1 DDAF CC1(C)OC(=O)c2c1ccn(C[C@@H](O)CN1CCCCC1)c2=O 84710116 RYURTUAFIKLRNB-LBPRGKRZSA-N 320.389 1.101 0 1 DDAF C/N=c1\c(NC(=O)NC[C@@H]2CCCO2)c(O)oc2ccccc12 617996160 MQCOXYAINLOJKQ-PTDOCPKTSA-N 317.345 1.969 0 1 DDAF COc1ccc(NC(=O)CNC(=O)Cc2ccccc2O)cc1 473113093 HPJNBYHIMVJMKO-UHFFFAOYSA-N 314.341 1.698 0 1 DDAF CN(Cc1nc2cccnc2[nH]1)S(=O)(=O)c1cccnc1 586928952 OVUDLWGDWIVMMG-UHFFFAOYSA-N 303.347 1.174 0 1 DDAF O=[S@@](Cc1nc2nc(Br)c[nH]c-2n1)CC1CC1 586959350 NILBZAVKVYAOHN-QGZVFWFLSA-N 315.196 1.726 0 1 DDAF COCCOC(=O)C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441328 JZGJFHZMTYCRIH-SJKOYZFVSA-N 320.341 1.781 0 1 DDAF Oc1nc(O)c2ccc(-c3ccccc3-n3ccnn3)nc2n1 587557909 MMXUCXARRLQGRY-UHFFFAOYSA-N 306.285 1.684 0 1 DDAF COc1ccc([C@H](O)[C@H](C)c2nc3c(O)ncnc3[nH]2)cc1 587935764 JCMRHZBPFUKFFZ-QPUJVOFHSA-N 300.318 1.904 0 1 DDAF CC[C@@H](O)Cn1cnc2c(OCc3ccccc3)nc(N)nc21 13651362 UGCFIEDGNQZLMB-GFCCVEGCSA-N 313.361 1.758 0 1 DDAF Cn1c(C(=O)N2CCCNCC2)cc2[nH]c(=O)c3ccccc3c21 169352939 GDBPIGSALGDYPY-UHFFFAOYSA-N 324.384 1.455 0 1 DDAF CC(C)N=c1nc(-c2ccccc2)[nH]c(=N[C@@H]2CCCOC2)[nH]1 1857649804 DPUCDTPWASWBIH-CQSZACIVSA-N 313.405 1.794 0 1 DDAF COC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](O)[C@@H](OC)[C@@H]1OC 6009877 NCPMWJTYPRHYFB-KHMAMNHCSA-N 314.403 1.541 0 1 DDAF CCN(CC)CCCNCc1c(-c2ccccc2)no[n+]1[O-] 29567049 NHQYNAAUBQSCCK-UHFFFAOYSA-N 304.394 1.797 0 1 DDAF CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@@]3(CC5)C1 29319497 JJPKOHLYPMWFSD-UDTPNQRGSA-N 313.397 1.980 0 1 DDAF O=C1c2c(O)cc(O)c(O)c2O[C@@H](c2ccc(O)cc2)[C@@H]1O 14644005 YOTJHIQKUFOLIM-KGLIPLIRSA-N 304.254 1.186 0 1 DDAF biogenic COc1ccc2c(c1)[C@]13C[C@H](OC)[C@H](O)C=C1CCN3CC2 13404545 IWHSXINBLNSAAY-SQNIBIBYSA-N 301.386 1.858 0 1 DDAF biogenic CN(C)CCNc1n[n+](=O)c2c3c(ccc2n1O)CCCC3 49014052 ZKJAVAMJPMXSAH-UHFFFAOYSA-N 304.374 1.040 0 1 DDAF CSCCc1nc2nc(N3CCC[C@@H]3CO)ccc2[nH]c1=O 82231462 QXADJBNRWAJRSL-SNVBAGLBSA-N 320.418 1.185 0 1 DDAF COc1cccc(CCN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@H]2[C@H]6[C@@H]5[C@@H]32)c1 254133738 ZKOQRCXMSDAJIR-ODAPGOESSA-N 309.409 1.998 0 1 DDAF CN(C)C[C@H]1OC[C@H]2CCN(C(=O)Cc3cccs3)C[C@H]21 299843054 LNENGSJFXCWUIR-BPLDGKMQSA-N 308.447 1.716 0 1 DDAF OC1CCN([C@@H]2CCN(CCCC3CCCC3)C[C@H]2O)CC1 12570761 ZCHNNIYWGBOMBY-QZTJIDSGSA-N 310.482 1.849 0 1 DDAF COc1ccc2occ(C[C@@H]3SC(=O)NC3=O)c(=O)c2c1 169327858 FTIWULLCPLATCL-NSHDSACASA-N 305.311 1.696 0 1 DDAF CCCCN1C=N[C@H]2C(=O)NC(Cc3ccc(OC)cc3)=N[C@H]21 1857550084 DSKMINGZQNJXGK-CVEARBPZSA-N 314.389 1.605 0 1 DDAF O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCc1ccco1 4057494 NJIMUFXQJIESCA-UHFFFAOYSA-N 322.324 1.559 0 3 DDAF Cc1cc(=O)n(CC(=O)NCc2ccco2)c2c1c(C)nn2C 6916196 PWZBFAMTBNCPIL-UHFFFAOYSA-N 314.345 1.261 0 1 DDAF CCNC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)CC1 61907244 APYDHLCCEHDOJZ-ZDUSSCGKSA-N 316.401 2.000 0 3 DDAF Cn1cc(CN2CCN3C(=O)N(c4ccccc4)C[C@@H]3C2)cn1 2356704865 LCFKZHQAEGZEMM-INIZCTEOSA-N 311.389 1.547 0 1 DDAF COc1ccc(CON2C(=N)N=C(N)NC2(C)C)cc1OC 33495437 RRHOFCLNXZGNDG-UHFFFAOYSA-N 307.354 1.026 0 1 DDAF Cc1[nH]ncc1-c1cc2nc(N3CCOCC3)[nH]c(=O)c2s1 145181679 PURUKQSHGWZISI-UHFFFAOYSA-N 317.374 1.520 0 1 DDAF Cn1c(OCCc2ccccc2)nc(-c2ccncn2)cc1=O 146533499 BRWFVIMKQBZRMY-UHFFFAOYSA-N 308.341 1.859 0 1 DDAF Cc1cc(C)cc(Sc2c(C)c(=O)[nH]c(=O)n2OCCO)c1 98081871 AWBWKOSITLTDDS-UHFFFAOYSA-N 322.386 1.034 0 1 DDAF CN1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(Cc3ccoc3)C[C@@H]21 96063693 OLYDEGYQTIHVBY-OAGGEKHMSA-N 303.406 1.310 0 1 DDAF Cc1cc(=O)c2c(O)c([C@@H]3CCN(C)C(=O)C3)c(O)cc2o1 13335114 CPHXYHREZOOGJC-SECBINFHSA-N 303.314 1.848 0 1 DDAF biogenic O=C1Nc2cccc(CCO)c2/C1=C/c1[nH]cc2c1CCNC2=O 13490201 NJMMRCLGMDYDCP-WQLSENKSSA-N 323.352 1.328 0 1 DDAF CN1CNS(=O)(=O)c2cc(C(=O)Oc3ccccc3)ccc21 169328553 SOWFXYYAPCDOAK-UHFFFAOYSA-N 318.354 1.591 0 1 DDAF CCOC(=O)[C@H]1C(=O)C(=O)N2CCc3c([nH]c4ccccc34)[C@H]12 1630370 HCDOZZPIPLYWPW-OCCSQVGLSA-N 312.325 1.356 0 1 DDAF C[C@@H](NC(C)(C)C)[C@H](O)COc1ccc(CC(N)=O)cc1F 28767328 PIJZGVDCNMRJPW-ZWNOBZJWSA-N 312.385 1.370 0 1 DDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccc3)[C@@H]2O)c1 2356297881 ZKVMHYLCKAARRL-XAJHFOFHSA-N 315.373 1.007 0 1 DDAF C[C@@H]1OC(=O)CC[C@@](C)(O)C=C[C@@H](O)C(CO)=CCC[C@H]1C 2356510807 MLEVXUBGKNGNIW-CXUGXGMPSA-N 312.406 1.715 0 1 DDAF C[C@]1(C(=O)O)CS[C@H]([C@@H]2CSC(c3ccccc3O)=N2)N1 2356820058 FHSNJSGPSZOMPX-MRCXROJRSA-N 324.427 1.760 0 1 DDAF CCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 45340363 BGKXOYFDZYHSQN-UHFFFAOYSA-N 300.355 1.416 0 1 DDAF CN1C[C@H]2CN(C(=O)c3nc4cc(Cl)ccc4[nH]3)C[C@H]2C1 82157540 XWWUQTHQBUNBKK-AOOOYVTPSA-N 304.781 1.850 0 1 DDAF CN1CCN(Nc2ncnc3c2ncn3C2CCCC2)CC1 40393875 OSOOYPDAJRKGLV-UHFFFAOYSA-N 301.398 1.516 0 1 DDAF CO[C@H]1C=C[C@@]23c4cc5c(cc4C(=O)O[C@@H]2CN[C@H]3C1)OCO5 238777673 VALATXGDIQJFFL-JRUMGLEVSA-N 315.325 1.139 0 1 DDAF CC(=O)O[C@@H](C)[C@@H](/C=C/[C@@H]1O[C@H]1[C@H]1CC=CC(=O)O1)OC(C)=O 238753586 RJCFRLFHBXKBFX-LYCDANIRSA-N 324.329 1.065 0 1 DDAF CC(/C=C\C(N)=O)=C\[C@@](C)(O)C(=O)c1ccc(N(C)C)cc1 377815825 JASLHRGORGXSTG-OBOBQMLASA-N 302.374 1.674 0 1 DDAF Nc1cc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2cn1 587052349 PDEBBNLYIWKEIX-SECBINFHSA-N 303.753 2.142 0 1 DDAF CS(=O)(=O)/C=C/c1nc2cc(Br)ncc2[nH]1 586923779 VMODZFISDLNEGB-NSCUHMNNSA-N 302.153 1.736 0 1 DDAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ncc[nH]c-2n1 587230270 GZISVCXGMQRXPQ-QWRGUYRKSA-N 303.366 1.341 0 1 DDAF N[C@@H](c1ccsc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587025164 FBQITCNZIGUTSY-NSHDSACASA-N 309.372 1.919 0 1 DDAF NCCOCc1nc2cc(I)cnc2[nH]1 587245494 UOUOQNNQXRYSAT-UHFFFAOYSA-N 318.118 1.038 0 1 DDAF COC(=O)c1ccncc1-c1cnc2c(c1)CCCN2C(N)=O 1772601838 AITAHIZWZPEYEX-UHFFFAOYSA-N 312.329 1.762 0 1 DDAF COc1ccc2c(c1)OC(N)=C1C(=O)N(CC3CC3)C(=O)C[C@@H]12 206393213 ZKCULYXTOOVGSG-GFCCVEGCSA-N 314.341 1.510 0 3 DDAF Cc1ccc2[nH]c(=O)c(CN(CCO)C(=O)N(C)C)cc2c1 1367091 VCDFRGBOCVIWAJ-UHFFFAOYSA-N 303.362 1.312 0 3 DDAF COC(=O)[C@@](C)(O)C=Cc1cc2ccc(OC)c(O)c2oc1=O 2356457694 YYVQMPZEMDQDOX-INIZCTEOSA-N 320.297 1.444 0 1 DDAF CCN1C[C@@]2(NS1(=O)=O)[C@H]1CC[C@@H]2Cc2ccccc2C1 101047950 CCKODKUUSKMTIV-ZSHCYNCHSA-N 306.431 1.720 0 1 DDAF COc1ccc(CN[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@@H]2O)cc1 2356629989 XMUMESHHQBKYJA-MLHJIOFPSA-N 314.385 1.458 0 1 DDAF O=S1(=O)NCCN1Cc1cccc(OCc2ccccc2)c1 72123606 MZRXYKYRYPVBPL-UHFFFAOYSA-N 318.398 1.916 0 1 DDAF O=C(CCc1ccccc1)NN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O 141652438 WHPIPPITHSQJRA-VDERGJSUSA-N 310.353 1.458 0 1 DDAF C[C@@H]1COCc2cn(nn2)CC[C@@H](Cc2ccccc2)C(=O)N1 95662578 BCFFTALENUOKQQ-HIFRSBDPSA-N 314.389 1.562 0 1 DDAF Cc1[nH]c2c(c1C(=O)O)-c1nc3nc(O)nc(O)c3cc1CC2 587555512 PCJPYEMGBYQWBY-UHFFFAOYSA-N 312.285 1.536 0 1 DDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](O)CO)N1 587832032 JDEBKYOVNNOVCP-HYJLZEBJSA-N 318.186 1.691 0 1 DDAF CCOC(=O)c1cc(-c2ccc3c(O)nc(O)nc3n2)on1 587555859 RDUQCBGCKKECKL-UHFFFAOYSA-N 302.246 1.268 0 1 DDAF CNc1nc2c(Cl)c(Cl)ccc2n1COC(CO)CO 5852647 VOVHFOLTKQBFGC-UHFFFAOYSA-N 320.176 1.712 0 1 DDAF CN1c2ncccc2CN(C(=O)NC2CCC2)CC[C@@H]1CO 2356305962 WMTHRTKYITXUIQ-CQSZACIVSA-N 304.394 1.347 0 1 DDAF COCCNC(=O)Cn1c(C(=O)OC)ccc1-c1ccco1 6808026 KYGUFDFDPMXAEA-UHFFFAOYSA-N 306.318 1.297 0 1 DDAF N#CNC(=N)NCCCCn1nc(-c2ccccc2)ccc1=O 27214032 AVICAQREWWVIOF-UHFFFAOYSA-N 310.361 1.286 0 1 DDAF CO[C@@H]1CN2Cc3cc4c(cc3[C@@]13C=C[C@@H](O)C[C@@H]23)OCO4 2356605689 NZLBLCHTMKHMMV-GAEVZRCVSA-N 301.342 1.187 0 1 DDAF COC(=O)[C@H]1c2c(oc3cccc(O)c3c2=O)OC=C[C@@H]1O 2356720196 SYWLUOKMHKDBOL-GZMMTYOYSA-N 304.254 1.022 0 1 DDAF O=CN[C@H](CC=Cc1ccccc1)[C@@H]1C[C@@H](CC(=O)O)N=CN1 2356799283 UGHZRSPODGRSKC-XHSDSOJGSA-N 315.373 1.438 0 1 DDAF O=C(Nc1ncccn1)c1ccc2cc3n(c2c1)CCCNC3=O 73166489 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1.887 0 1 DDAF N[C@@](C[C@H]1CCCc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O 13777319 AWZJFTAXFRAGPR-LRCAOYNASA-N 303.358 1.999 0 1 DDAF Cc1nc(NC(=O)c2cc(Oc3cccnc3)ccn2)nn1C 167432626 MREQJDXEIOSUNO-UHFFFAOYSA-N 310.317 1.958 0 1 DDAF CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O 1857609748 XRGIYTXHLNRAGY-GFCCVEGCSA-N 311.385 1.796 0 1 DDAF CO[C@@]12CC[C@@](C)(C=C3OC(=O)C(CO)=C3[C@@H](O)C[C@@H]1C)O2 2356402915 VDFYFLJYQRIOKN-PVYXACFKSA-N 310.346 1.029 0 1 DDAF O=C(Cn1nnc(-c2ccncc2)n1)Nc1ccc2c(c1)CCC2 4399653 IAAWEMZTVNQNIH-UHFFFAOYSA-N 320.356 1.863 0 3 DDAF O=C(O)c1[nH]c(-c2ccccc2)nc1C(=O)N1CCOCC1 58626951 VLPLWGMKNLKROX-UHFFFAOYSA-N 301.302 1.247 0 1 DDAF in-vitro C[C@H](O)n1cnc2c(Cl)nc(I)nc21 27636758 FQIHYIDYDHXFEW-VKHMYHEASA-N 324.509 1.595 0 1 DDAF CCCn1c(=O)c2nc(NC3CCC3)[nH]c2n(CCC)c1=O 29556291 VAAUTQVZNSJYAO-UHFFFAOYSA-N 305.382 1.671 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)C2=C1[C@H](C)C[C@@H]1OC(=O)[C@@H](C)[C@H]1C2 2356516261 QUPCKACZDGAAHD-LYMGKSFNSA-N 308.374 1.977 0 1 DDAF 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C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nc2c(N)ncnc2[nH]1 1379169 CLXACTSDNPOFJP-DTORHVGOSA-N 320.422 1.817 0 3 DDAF CC(C)=CCC(=O)N=c1ccn([C@@H]2CC[C@H](O)[C@@H](C)O2)c(O)n1 2356326192 VKIZUBUJNUDRII-XUJVJEKNSA-N 321.377 1.431 0 1 DDAF CN1[C@H]2CC(=O)[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2 2356422600 FHGISTUDLGXLAF-LXTVHRRPSA-N 303.358 1.110 0 1 DDAF COc1cc2c(cc1OC)C(NCCC(=O)O)=NC(C)(C)C2 4162257 ABVKMNAJFZPWTA-UHFFFAOYSA-N 306.362 1.849 0 3 DDAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@@]4(CCN3[C@@H]1O)[C@@H](O)C2 2356436090 AFIBEINBHPDMJZ-AXJDZLLISA-N 314.429 1.922 0 1 DDAF O=C1CO[C@@H]2CN(Cc3cccnc3)C[C@@H]2N1c1ccccc1 2356286006 GPVLQNCPLKONCL-DLBZAZTESA-N 309.369 1.698 0 1 DDAF COc1ccc2nc(CO[C@H]3CN(C(C)=O)C[C@@H]3F)[nH]c2c1 2356301854 GUYVZFPAFRPJQN-FZMZJTMJSA-N 307.325 1.657 0 1 DDAF C[C@]1(CO)C(=O)CC[C@@]2(C)[C@@H]3CC4[C@@H]5C(=O)C3(CC[C@@H]12)C(=O)[C@H]45 2356624138 SHQZTNXEGTUODX-FTQBEIDHSA-N 316.397 1.785 0 1 DDAF CN1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1 35949590 VVDSJFNYHUEJCA-UHFFFAOYSA-N 322.840 1.829 0 1 DDAF NC(=O)c1ccccc1C[C@H](c1ccccc1)N1CCNCC1 40565839 MGQYROXWDORYIL-GOSISDBHSA-N 309.413 1.975 0 1 DDAF Cn1c(=O)c2c(nc(CSc3ccccc3)n2C)n(C)c1=O 84731615 YVPZIZHNADXQNO-UHFFFAOYSA-N 316.386 1.263 0 1 DDAF C[C@H](O)CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12 95573347 UNGUJUIOUVNWBB-QMMMGPOBSA-N 313.321 1.064 0 1 DDAF CNC(=O)[C@H]1C[C@@H]1c1nc2c(F)cnc(Br)c2[nH]1 587236778 ZJQLIVGUPPJPAS-WHFBIAKZSA-N 313.130 1.709 0 1 DDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(C(F)(F)F)ncc2[nH]1 587971302 YROKOHSEDREJDF-RNLVFQAGSA-N 315.207 1.476 0 1 DDAF Cn1nccc1CS(=O)(=O)Cc1nc2cccc(F)c2[nH]1 586923856 YSVOLWMNZZDLQV-UHFFFAOYSA-N 308.338 1.551 0 1 DDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccnc(O)c2[nH]1 586962108 OMNNAHHZZKWFKS-RXMQYKEDSA-N 304.335 1.595 0 1 DDAF COCCN(C)c1ccc([C@@H]2c3c(cnn3C)CCN2C)cn1 963955926 TVLNOWLDFJJUCQ-MRXNPFEDSA-N 315.421 1.475 0 1 DDAF O=C(CCCN1CCC2(CC1)NCNC2=O)c1ccc(F)cc1 13782360 UFSMXFRTFHFHRJ-UHFFFAOYSA-N 319.380 1.300 0 1 DDAF C[C@H]1CCCCN1c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3 169294957 GEVLWSHYUYWKSP-NSHDSACASA-N 300.362 1.369 0 1 DDAF CN1CCN(c2nc(N)nc(-c3cc(F)cc(F)c3)n2)CC1 169349148 JLPUHTOOYSWPFA-UHFFFAOYSA-N 306.320 1.151 0 1 DDAF Cc1ccccc1Cn1cc(COC(=O)N2CCOCC2)nn1 203463021 JBQTVBCXWGIXOS-UHFFFAOYSA-N 316.361 1.604 0 3 DDAF Cc1ccc2nc(NC3=NC[C@]4(CN5CCC4CC5)N3)oc2c1 205744603 ZZWOZHZSVXUNSZ-QGZVFWFLSA-N 311.389 1.972 0 1 DDAF Cc1ncc2c(n1)CN(C=C1NN=C(c3occc3C)O1)CC2 1857577606 VLZYBOSYVXJSEL-UHFFFAOYSA-N 311.345 1.825 0 1 DDAF COC(=O)C[C@H](Nc1ccc(C=O)cc1)[C@H](O)C=C[C@H](C)O 2356410431 LANWWIQLMZOPKM-TUKIKUTGSA-N 307.346 1.141 0 1 DDAF COCCN1Cc2cccc(C(=O)Nc3cccnc3)c2C1=O 4057205 RNTGJUSWRMBRNC-UHFFFAOYSA-N 311.341 1.936 0 3 DDAF COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@@H]2NC(=O)C2CCCC2)cc1 2356287684 NXBGSKLVWGRLJL-NXOAAHMSSA-N 319.401 1.579 0 1 DDAF CN(C)CCCNC(=O)O[C@@H]1C[C@@H]2C[C@@H]1[C@H]1CCCCN1C2=O 103040117 LRENDKFVMZWAAK-GBJTYRQASA-N 323.437 1.454 0 1 DDAF NC(=O)c1nnc2cc(-c3ccncc3)ccc2c1NCCCO 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DDAF N#CN1CCC[C@@](F)(C(=O)N=c2cc(-c3ccccc3)o[nH]2)C1 1857550615 WHWUCZSNTPUTQD-INIZCTEOSA-N 314.320 1.987 0 1 DDAF CO[C@@H]1C=C[C@]23c4cc5c(cc4CN(C[C@H]2O)[C@@H]3C1)OCO5 1280586 YGPRSGKVLATIHT-GAEVZRCVSA-N 301.342 1.187 0 1 DDAF COCCCNC(=O)[C@@]1(C)CON=C1c1ccc(N(C)C)cc1 2465509 JVPDVKXOVXPESC-KRWDZBQOSA-N 319.405 1.646 0 1 DDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2OC)[C@H]3C1)OCO5 2356382258 UKSCMUVGDNAJMN-IUHNQTRMSA-N 315.369 1.841 0 1 DDAF CC(C)[C@H](NC(=O)[C@H]1SC(C)(C)S[C@@H]1C(=O)O)C(=O)O 66079368 OTRIHXFZVAYUSY-FXQIFTODSA-N 321.420 1.250 0 1 DDAF COCC(=O)NC[C@@H]1Cn2cc(-c3ccccc3)nc2CO1 2356723887 WHVPJKCKRIHNDK-CYBMUJFWSA-N 301.346 1.212 0 1 DDAF O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccncc2)cc1 72107195 MBEXYSSIDZKMRW-UHFFFAOYSA-N 319.342 1.379 0 1 DDAF COc1cc2c(cc1OC[C@H](O)CNC(C)C)CO[C@H](C)C2=O 96908395 BKUMAHXJWHPFFA-DGCLKSJQSA-N 323.389 1.534 0 1 DDAF C[C@H]1Oc2ccc(CN3CCC(N(C)C)CC3)cc2NC1=O 96274128 ZWBJNDNUMVKDNM-GFCCVEGCSA-N 303.406 1.932 0 1 DDAF C[C@H](C1CC1)N(C)C(=O)[C@@H]1CC[C@H](c2ccccn2)NC1=O 618013598 UZQSAGHPNCALAS-UXIGCNINSA-N 301.390 1.906 0 1 DDAF CS(=O)(=O)N1C[C@@H]2[C@H](CCCN2Cc2cccs2)C1 299842804 ZQTFENNJQRZJAR-DGCLKSJQSA-N 300.449 1.604 0 1 DDAF CCOC(=O)[C@@H](N)CCC(=O)NCCSC(=O)C(C)(C)C 653687436 GMSNQSQYDQRVOH-JTQLQIEISA-N 318.439 1.079 0 1 DDAF NS(=O)(=O)Cc1ccc(-c2nc3c(O)cccc3[nH]2)cc1 586930943 WDFSNBBNCBPLFX-UHFFFAOYSA-N 303.343 1.724 0 1 DDAF CCCCC1=C(P(=O)(O)O)N[C@H](C(=O)OCC)CS1 1857644121 XRDAJLIHMSXTNF-QMMMGPOBSA-N 309.324 1.792 0 1 DDAF O=CN1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1 204278 VLPHQMBHMUNBCS-UHFFFAOYSA-N 310.279 1.927 0 1 DDAF Cc1nc(N2CCOCC2)[nH]c(=O)c1CCOc1ccccc1 4626398 CKGWXTGJPZNKBA-UHFFFAOYSA-N 315.373 1.536 0 1 DDAF Cc1cccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)c1 53230228 XFSOUPOWXHXIQC-UHFFFAOYSA-N 309.377 1.815 0 1 DDAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@H]([C@@H]35)N2Cc1ccc2c(c1)OCO2 101591938 AVNYJOIRGGOFFW-QGHVJVCLSA-N 309.365 1.676 0 1 DDAF CC(C)N[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(C(C)C)n1 2356288652 IMFQXLUQFOHBIC-JJXSEGSLSA-N 307.438 1.498 0 1 DDAF CCNc1ncnc2c1c(C(=N)S)cn2COCCOC 27103281 VWXMBBKAYVZVOQ-UHFFFAOYSA-N 309.395 1.739 0 1 DDAF C[C@H](N)c1csc(Nc2ccc(C(=O)NCCCO)cn2)n1 61906030 UGUSUPLIIIFETM-VIFPVBQESA-N 321.406 1.414 0 3 DDAF COc1cc(O)c2c(c1O)[C@@H]1O[C@@]3(C)C[C@H]1[C@H](C[C@@H]3O)C2=O 2356495573 WPLIPFAJQQFGPR-IRNPUARISA-N 306.314 1.520 0 1 DDAF C[C@@H]1CC[C@H](O)C=CC(=O)O[C@H](C)C[C@@H](O)CC=CC(=O)O1 2356632714 PSCNDCPGXQLFJQ-MQYQWHSLSA-N 312.362 1.258 0 1 DDAF CC(=O)O[C@@H]1CC=C(C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H]2C=C1C(=O)O2 2356647418 MBSONWVPLADQOL-SWMGHYKJSA-N 320.341 1.688 0 1 DDAF C[C@H]1CN(C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)C[C@H](C)O1 145445221 FZAXAPQYHLECOI-SRVKXCTJSA-N 316.357 1.307 0 1 DDAF CCN1[C@H]2CC[C@@H]1[C@H](OC(=O)c1ccc(O)cc1)[C@@H]2C(=O)O 95099425 WPIJENYIZPUWRG-DGAVXFQQSA-N 305.330 1.485 0 1 DDAF biogenic,in-vitro CO[C@@H]1[C@@H](O)C[C@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4 95912403 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CCOc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169302250 OGDVEMNWJVYAJL-DLVLVSHXSA-N 313.397 1.891 0 1 DDAF Cc1c([C@H](O)CN2CCC(C(N)=O)CC2)c2ccccc2n1C 520104 GJVDYXXRRVDGED-MRXNPFEDSA-N 315.417 1.717 0 3 DDAF O=C(NC[C@H]1CCCO1)c1cc2c(s1)CS(=O)(=O)C2 4078083 RFOULFLTRLHQAV-SECBINFHSA-N 301.389 1.085 0 3 DDAF COC(=O)c1ccc(CN2CC(=O)N3CCCC[C@H]3C2=O)cc1 6751340 NQCBKFNGODXCDA-AWEZNQCLSA-N 316.357 1.197 0 1 DDAF CC[C@@H](C)NC(=O)C1=C(C)C(=O)OC12CCN(C(C)=O)CC2 20531800 BKNSBOZOPXCYAF-SNVBAGLBSA-N 308.378 1.156 0 1 DDAF Cc1nc2ncnn2c2c1CCN2[C@H](C)[C@@H](O)c1ccccc1 28016242 FZCXAHKAYXMLKZ-IUODEOHRSA-N 309.373 1.917 0 1 DDAF CN(C[C@](C)(O)c1ccccc1)S(=O)(=O)c1ccc(O)cc1 72126216 JWCFWKZDHJGUMW-INIZCTEOSA-N 321.398 1.920 0 1 DDAF Cc1cccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c1 40893538 AQBLAUYUTQUGKH-UHFFFAOYSA-N 314.370 1.890 0 1 DDAF CC(=O)N(C)C[C@H]1Oc2c(N)cccc2C(=O)N(C)C[C@H]1C 95663534 OHMIHILWNIMSCM-QMTHXVAHSA-N 305.378 1.216 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3cc4c(cc3[nH]2)OCO4)c1 587259331 CTLSSRDOCGCSGJ-NSHDSACASA-N 324.340 1.633 0 1 DDAF COc1cc2c3c(c1)O[C@](C(=O)O)(c1cnn(C)c1)[C@@H](C2)C3=O 587430904 HWBYMFAEASYXGP-MEDUHNTESA-N 314.297 1.156 0 1 DDAF O=C1CSc2ccc(-c3nc4c(O)nc(O)nc4[nH]3)cc2N1 587044425 WJAJHHUNLIPPAX-UHFFFAOYSA-N 315.314 1.475 0 1 DDAF CCn1c(S)nnc1-c1nnn(Cc2ccc(C)cc2)c1N 957883994 NUOAZAOQZKKTRE-UHFFFAOYSA-N 315.406 1.784 0 1 DDAF COc1ccc(-n2nc3c(N)nc4c(N)cccc4n3c2=O)cc1 13580773 JNRCICWEAQCTEH-UHFFFAOYSA-N 322.328 1.206 0 1 DDAF Cc1cc(=O)cc2c3c1[C@@H](O)[C@H]1[C@@H]3[C@]3(CC2)C(=O)O[C@@H]1C[C@@H]3C 1857563439 MRTSZHTXECODOE-QXRINQGBSA-N 312.365 2.000 0 1 DDAF COC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N 21630 CFLIUILCSZVHJT-UHFFFAOYSA-N 314.750 1.747 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@@]23C(=O)[C@H](C)[C@H]1[C@]2(C)[C@H](C)CC[C@H]3O 2356439530 UKUYLOHEMULLIM-KKYYHDIWSA-N 310.390 1.301 0 1 DDAF CCNc1cc(-c2nc(CCCNC(=S)NC)n[nH]2)ccn1 26264206 BAVNWCPQFSTYFE-UHFFFAOYSA-N 319.438 1.325 0 1 DDAF O=C(c1cc(Br)no1)N1C[C@@H]2CNC[C@H](C2)C1 114154753 ZJOMXSOGGLLQHD-YUMQZZPRSA-N 300.156 1.119 0 1 DDAF CC(=O)N1CCC[C@]12c1ccccc1-c1[nH]c(=O)c3nccn3c12 26738774 KTCCOYWLAGUOJE-GOSISDBHSA-N 320.352 1.889 0 1 DDAF CC(C)(C)C(=O)OCCN1CCN(c2cccccc2=O)CC1 27992024 XHKIDFHFERDMLY-UHFFFAOYSA-N 318.417 1.758 0 1 DDAF CN(C)[C@@]1(CNc2nccc(-c3cnn(C)c3)n2)CCSC1 23214992 ANBDLXAPRSSYRT-OAHLLOKOSA-N 318.450 1.726 0 1 DDAF CC(C)CC(=O)NC[C@@H]1CC[C@H](NC(=O)CC(C)C)[C@@H](O)O1 1911573209 HIIWEHZRIHKXLI-XEZPLFJOSA-N 314.426 1.177 0 1 DDAF CCCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)CCN2 82204462 VDZKGHGLHBYYCM-UHFFFAOYSA-N 318.352 1.597 0 1 DDAF Nc1cc(CCCNc2cc(Cl)cn3c(=O)[nH]nc23)ccn1 96907520 KFTMUWPUQBCIED-UHFFFAOYSA-N 318.768 1.698 0 1 DDAF O=S1(=O)N=C(N[C@@H](CO)c2ccccc2)O[C@H]2CCCC[C@H]21 96273940 SBEVCCCHDHAKND-MELADBBJSA-N 324.402 1.337 0 1 DDAF CC(C)C[C@@H]1C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1 473197748 DAHFBXXMNVFOQL-DDTOSNHZSA-N 319.357 1.980 0 1 DDAF O=C(c1ccncc1F)N1C[C@H]2OCCN(CC3CC3)[C@@H]2C1 299843707 WUUQIQOLHDCGNN-HUUCEWRRSA-N 305.353 1.156 0 1 DDAF COc1ccc(Cn2cnc3c(-n4cncn4)ncnc32)cc1 299819837 CZYPDLMDCAAJHK-UHFFFAOYSA-N 307.317 1.464 0 1 DDAF O=S(=O)(c1ccc2nc(CC3CC3)[nH]c2c1)N1CCOCC1 587963521 NZVLZLWTYMCBDZ-UHFFFAOYSA-N 321.402 1.536 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2ccc(OC(F)(F)F)cc2[nH]1 586886731 BYVYDBBQPWIRLZ-ZCFIWIBFSA-N 304.224 1.840 0 1 DDAF O=C(O)COCc1nc2c(Cl)c(Br)cnc2[nH]1 587563268 QEDLXPWIEWDCOP-UHFFFAOYSA-N 320.530 1.975 0 1 DDAF O=C(C1=NN=C2N=NNN2[C@]1(O)C(F)(F)F)c1ccccc1 1772610744 UISCBLVXESQFLQ-SNVBAGLBSA-N 312.211 1.033 0 1 DDAF COC(=O)CC[C@H](NC(=O)/C=C/c1cccc(O)c1)C(=O)OC 491970573 FKCCZCXPBIYPHX-CFNZNRNTSA-N 321.329 1.016 0 1 DDAF CCOP(OCC)c1cn(CCCCOC(C)=O)nn1 1647337 KAOVNBBUNPENBG-UHFFFAOYSA-N 303.299 1.632 0 1 DDAF COc1ccccc1NC(=O)CN1C(=O)[C@H](C)S[C@@H](C)C1=O 2710935 WMRYZFMQAOCCMY-UWVGGRQHSA-N 322.386 1.513 0 3 DDAF COC(=O)c1cc2ccsc2n1CC(=O)NC[C@H]1CCCO1 4435069 BZTRVBJJWJUJGM-LLVKDONJSA-N 322.386 1.785 0 3 DDAF COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C=O)c(O)c1 2356493633 ADZNQHXABBOWGA-UHFFFAOYSA-N 316.265 1.634 0 1 DDAF COc1cc(O)c2c(c1O)C[C@@H](c1ccccc1)[C@H](O)C2=O 2356531803 AKFBHLPZIXROQV-QFYYESIMSA-N 300.310 1.990 0 1 DDAF CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)Cc3ccccc3)[C@@H](C1)N2C 2356626975 RDLWTVBVTQMPHR-NXOAAHMSSA-N 317.385 1.939 0 1 DDAF CC(C)n1nc(-c2ccc3[nH]c(=O)[nH]c3c2)c2c(N)ncnc21 64499232 DUQGHTXMYYQABR-UHFFFAOYSA-N 309.333 1.826 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCC2)[C@H]1O)Nc1ccccc1 2356713494 KNIKQEAMJDKNBO-OWCLPIDISA-N 319.405 1.469 0 1 DDAF C[C]1C=CN(C)C=C1CCC(=O)NCCCC[C@H](N)C(=O)O 2356823617 GLEHLGFPRVJRRK-AWEZNQCLSA-N 308.402 1.402 0 1 DDAF CCNC(=O)[C@]1(C)CCCN1C(=O)c1ccc2c(c1)OCO2 61902609 JKEVZQVJRKTZTD-INIZCTEOSA-N 304.346 1.546 0 3 DDAF CC(C)(CO[N+](=O)[O-])C(=O)N1CCN(c2ccccc2)CC1 40859961 XFUZSWQPCTYCKZ-UHFFFAOYSA-N 307.350 1.570 0 1 DDAF Cc1cc2ncc(CN3CCN(c4ccccn4)CC3)n2cn1 42920481 JQHNHNSKMUFXLH-UHFFFAOYSA-N 308.389 1.755 0 1 DDAF CCCCc1nc2nc(N3CCC[C@H](CO)C3)ccc2[nH]c1=O 82231608 AKCRUNFYWYGGOZ-LBPRGKRZSA-N 316.405 1.869 0 1 DDAF CCNC[C@@H](O)COc1cc2c(cc1OC)C(=O)[C@@H](C)OC2 96908390 MUBCEEJEIRPQLX-ZYHUDNBSSA-N 309.362 1.146 0 1 DDAF CC(C)NC1=NS(=O)(=O)c2cc(C(=O)O)ccc2S1 95584423 VJSIMNMRFIUIEH-UHFFFAOYSA-N 300.361 1.533 0 1 DDAF C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCC2=O)cc1 95592882 VFNXADRXERYLBI-GFCCVEGCSA-N 308.403 1.986 0 1 DDAF COc1ccc(CC(=O)N2C[C@@H]3COC[C@]3(CN(C)C)C2)cc1 96110942 OCGFQLZQHBYPTE-QAPCUYQASA-N 318.417 1.274 0 1 DDAF Cc1c(C(=O)CNc2nccs2)[n+](=O)c2ccccc2n1O 653840675 GBSCCZFEPXBREB-UHFFFAOYSA-N 317.350 1.853 0 1 DDAF CCn1nccc1C(=O)n1ncc2ccc(Cl)cc2c1=O 587653610 ZDTYGXFGNARWBC-UHFFFAOYSA-N 302.721 1.955 0 1 DDAF CCOC(=O)[C@H]1Cc2cc3c(O)nc(O)nc3nc2[C@@H](C)C1 587560046 VBRPOQYTMODUFG-IONNQARKSA-N 303.318 1.665 0 1 DDAF CCc1nn(CC)c2c1-c1nc3nc(O)nc(O)c3cc1CC2 587557016 FIAXWVNRKPKSIO-UHFFFAOYSA-N 311.345 1.980 0 1 DDAF N=c1[nH]cc2nc(Cn3cc(-c4ccc(F)cc4)cn3)nc-2[nH]1 587165166 LQVZSNSASHAHNJ-UHFFFAOYSA-N 309.308 1.768 0 1 DDAF NNC(=S)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661660 QWKSKDNAEMFCKD-UHFFFAOYSA-N 314.345 1.799 0 1 DDAF COc1cc(OC)c2c(=O)cc(C)oc2c1C[C@@H](O)C(C)(C)O 13327938 MLPSWTFUIMEMAZ-CQSZACIVSA-N 322.357 1.793 0 1 DDAF biogenic CC1(C)O[C@@H]2O[C@H]3[C@@H](CN)O[C@H](c4ccccc4)O[C@H]3[C@@H]2O1 169299517 WDJTYDGUYHVEBN-QZOBBIQNSA-N 307.346 1.304 0 1 DDAF CNc1nccn2c(-c3ccnc(N4CCOCC4)n3)cnc12 169701226 KNIKWGUHQGNSON-UHFFFAOYSA-N 311.349 1.065 0 1 DDAF CN1C=CN(CCNS(=O)(=O)c2ccccc2)/C1=C/N=O 209130995 NNAZQQGJCRGFQJ-ACCUITESSA-N 308.363 1.249 0 1 DDAF CO[C@@H]1C=C[C@]23c4cc5c(cc4CO[C@@H]2CN(C)[C@@H]3C1)OCO5 2356401481 GUOPOINZHOBRSW-BDQAWRDZSA-N 315.369 1.841 0 1 DDAF C[C@@H]1CCCCN1S(=O)(=O)CCNC(=O)c1ccccc1 4940864 HORIXEKDLJRKAX-CYBMUJFWSA-N 310.419 1.621 0 3 DDAF N[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2ccccc2F)n1 2356289302 SNVJCFYEXDZAKT-XOUADPBQSA-N 317.364 1.142 0 1 DDAF Cc1ccc2c(n1)N(C)[C@@H](CO)CCN(Cc1cccnc1)C2 2356293090 BZNADOLSLQILQI-QGZVFWFLSA-N 312.417 1.988 0 1 DDAF O=C(O)CNC(=O)c1ncc(-c2ccccc2Cl)cc1O 117534743 ULLZYMRNGQLQCT-UHFFFAOYSA-N 306.705 1.922 0 1 DDAF CCn1c(=N)c2c(=O)n(CC)c(=S)n3c2n(c1=S)CCC3 27723762 CJULIVJVQXAZNE-UHFFFAOYSA-N 323.447 1.788 0 1 DDAF CCCc1nc(C)c2cnn(C/C=C/C(=O)OCC)c(=O)n12 29412221 RNPYUOZSWLCJLP-SOFGYWHQSA-N 304.350 1.271 0 1 DDAF O=C1NC(=O)[C@H](S(=O)(=O)c2cccc3ccccc23)S1 29219437 XUFCYFURAWHVSF-LBPRGKRZSA-N 307.352 1.923 0 1 DDAF C[C@]1(CO)C(=O)CC[C@@]2(C)[C@H]3CC4[C@@H]5C(=O)C3(CC[C@@H]12)C(=O)[C@H]45 2356624139 SHQZTNXEGTUODX-SJYKWTEISA-N 316.397 1.785 0 1 DDAF CCOC(=O)C1=CN(CC)S(=O)(=O)N[C@@H]1c1ccccc1 61958849 CRUWSEFXSSQWFK-CYBMUJFWSA-N 310.375 1.345 0 3 DDAF COc1cc2cc3c(c(O)c2c(O)c1C)C(=O)[C@H](O)[C@@](C)(O)C3 6069012 RVEOIPPMGXLRSX-IRXDYDNUSA-N 318.325 1.419 0 1 DDAF biogenic COc1cc2c(cc1OC)[C@@H]1[C@H]3C(=C[C@@H](O)[C@@H]1OC)CCN3C2 238760501 XGZRNPBCCBSDQB-PILAGYSTSA-N 317.385 1.691 0 1 DDAF CC(=O)OCC1=C2[C@@H](O)C/C(C)=C/CC[C@@]3(C)O[C@H]3[C@H]2OC1=O 238736343 FGQCDHZHRFEMTQ-YIPIRIEHSA-N 322.357 1.420 0 1 DDAF COCCn1cc(C(=O)C(=O)N=c2cc[nH]cc2)c2ccccc21 653793672 NVBGMOXMWWDNFN-UHFFFAOYSA-N 323.352 1.926 0 1 DDAF CCOC(=O)CCOCCCOCCc1nc2cnccc2[nH]1 587568479 MFJAUKDXJJYXFA-UHFFFAOYSA-N 321.377 1.877 0 1 DDAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(Br)c(O)c2[nH]1 587233885 BGWCEYXMJQHJSB-WDSKDSINSA-N 310.151 1.881 0 1 DDAF CCOC(=O)C(=O)C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443366 UWVVSUWHMITYGS-DIFFPNOSSA-N 318.325 1.724 0 1 DDAF CC(C)c1nccn1Cc1cc(C(=O)N2CCCCO2)[nH]n1 11664557 PAUICOYDQYELNO-UHFFFAOYSA-N 303.366 1.946 0 1 DDAF C[C@H](O)[C@H]1CNC(=O)C(=O)N1CCc1cccc2ccccc12 13662215 PASRXHJBZXVUGG-BLLLJJGKSA-N 312.369 1.090 0 3 DDAF COc1ccc(CS(=O)(=O)c2ccc(N)c3nonc23)cc1 1857565226 DYKQXRMGRLXHRA-UHFFFAOYSA-N 319.342 1.788 0 1 DDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2cccs2)[C@@H]1O 2356437125 HTRIDOAMTCLHMW-MRLBHPIUSA-N 321.402 1.069 0 1 DDAF O=C(NCCCN1CCCC1)[C@@H]1CCC(=O)N1C1CCCCC1 2966704 ACEVUHHNCMNNIJ-INIZCTEOSA-N 321.465 1.912 0 3 DDAF O=C(c1ccno1)N1CCN2C(=O)N(C3CCCCC3)C[C@@H]2C1 2356287316 GSZZLFGBIWNPFW-ZDUSSCGKSA-N 318.377 1.569 0 1 DDAF CCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@@H]13)O2 104404622 UFTQIECOROIOFO-VPWBDBDCSA-N 303.314 1.125 0 1 DDAF CCOC(=O)c1ccc(C(=O)[C@H](C(C)=O)C(=O)OC(C)(C)C)[nH]1 102923020 GEYCSZOCARDDNG-LBPRGKRZSA-N 323.345 1.921 0 1 DDAF CCc1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)CC[C@H](O)[C@]2(C)[C@H]13 2356571218 LQBKPKYDZQINOU-DETOBHCWSA-N 318.369 1.719 0 1 DDAF CC(=O)O[C@@H]1C[C@H](C(C)=O)[C@]2(O)C[C@H](C(C)(C)O)CC[C@@]12C 2356627366 GOFCCONANOBARS-VFPIZLKKSA-N 312.406 1.835 0 1 DDAF CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(N)cn1 45284996 QYAFAVRFPBBCLT-UHFFFAOYSA-N 306.410 1.871 0 1 DDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)NCc1ccccc1 587554173 JUKZDLVRRYIRKH-UHFFFAOYSA-N 310.313 1.295 0 1 DDAF Oc1nc(S)nc2[nH]c([C@@H]3C[C@@H](O)c4ccccc43)nc12 586900417 BRZYJPJRYIAYIQ-RKDXNWHRSA-N 300.343 1.916 0 1 DDAF Cc1nccc2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc12 587140979 LSJULOSOMWAASE-UHFFFAOYSA-N 306.322 1.720 0 1 DDAF COCCOc1nncc(-c2cnnc(SC(C)C)n2)n1 1857605877 NOSXLKJDGZUMCN-UHFFFAOYSA-N 308.367 1.249 0 1 DDAF CC(=O)[C@H]1[C@@H](c2ccc(F)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 12377521 PUBFKRMZYRISMK-UMNHJUIQSA-N 320.242 1.636 0 1 DDAF O=C1NN=C(N2CCc3nc(-c4ccccc4)oc3C2)[C@H]2C[C@@H]12 168186816 ZMQCTETYFQRFAE-NWDGAFQWSA-N 308.341 1.779 0 1 DDAF O=C1c2[nH]cnc2N(Cc2ccccc2Cl)C2=NCCN12 28222011 SNYGECLIEXRGKO-UHFFFAOYSA-N 301.737 1.895 0 1 DDAF COc1cc2c(c(O)c1OC)C(=O)O[C@@H]1C[C@@H](CCCO)O[C@H]21 2356335363 YJAAFPMLPPQOOG-XPLICSAQSA-N 324.329 1.551 0 1 DDAF CN1[C@H](C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O 2470887 SHJNTALEHLXSHX-CQSZACIVSA-N 315.350 1.755 0 1 DDAF CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(C)c2n1 4239070 LOPSGWQHBGWZFR-UHFFFAOYSA-N 311.345 1.831 0 1 DDAF CC1(C)C[C@@]12NC(=O)N(NC(=O)c1ccccc1Cl)C2=O 66252213 ACWWDSJUOFJYNH-AWEZNQCLSA-N 307.737 1.705 0 1 DDAF CC[C@H](C)C[C@H](C)C=C[C@@H]1OC2=C(C(=O)O[C@@H]2C)[C@@H](O)[C@@H]1O 2356499241 ZDQYHGQAFAMSQQ-YYQHBFALSA-N 310.390 1.935 0 1 DDAF CC1=CCC[C@](C)(O)[C@H](C)OC(=O)CC[C@@](C)(O)C=C[C@@H]1O 2356796106 MUWUHHNJVZRDKQ-OTRWWLKZSA-N 312.406 1.858 0 1 DDAF CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccccn1 36330267 JDEBWLVTSXKRQF-UHFFFAOYSA-N 313.429 1.982 0 1 DDAF CO[C@H]1C[C@]23C(=CC1=O)CCN2CCc1cc2c(cc13)OCO2 15204088 JMJHKPFOIXDVST-ZWKOTPCHSA-N 313.353 1.787 0 1 DDAF biogenic Cc1cc(O)cc2c1C(=O)C[C@](O)(Cc1cc(O)cc(=O)o1)O2 13369216 PCNFFWATXFRKOF-INIZCTEOSA-N 318.281 1.256 0 1 DDAF biogenic,in-vitro Nc1nc(O)c2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2n1 587058598 HFSBYSWWSFYRLA-QMMMGPOBSA-N 304.741 1.537 0 1 DDAF NS(=O)(=O)c1cccc2nc(-c3cc(CO)ccc3F)[nH]c12 587141197 ZPLFQWGMGDQNIR-UHFFFAOYSA-N 321.333 1.509 0 1 DDAF NCCOCCOCCc1nc2c(Cl)cnc(Cl)c2[nH]1 587246792 WLTUTKQXKKCMHF-UHFFFAOYSA-N 319.192 1.799 0 1 DDAF CC(=O)NCCCCNc1ccc(C(=O)OCCN(C)C)cc1 13672790 IOQXZHQOQKKKFA-UHFFFAOYSA-N 321.421 1.733 0 1 DDAF CC(C)(C)c1noc(-c2ccccc2)c1C(=O)NC[C@H](O)CO 776251 OTKHXTOZGLTNAO-LBPRGKRZSA-N 318.373 1.722 0 1 DDAF COC(=O)c1cc2c(=O)n(C)c3ccccc3n2c1C(=O)OC 1628827 HZNGLXNQDYTUPD-UHFFFAOYSA-N 314.297 1.364 0 1 DDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCCCC1 101748712 RDEGNBRMRGWRIT-GBOPCIDUSA-N 302.374 1.196 0 1 DDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3cccs3)[C@@H]2O)c1 2356338724 CGHHLUMIPQUQSM-MRLBHPIUSA-N 321.402 1.069 0 1 DDAF COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1CC=C[C@@H]3O 13380165 XJJVWAWKCIATTE-KEYYUXOJSA-N 301.342 1.570 0 1 DDAF biogenic COC(CN1CCCN(Cc2ccccc2)[C@@H](CO)C1)OC 40406300 DPWJZQJZQFPBJA-MRXNPFEDSA-N 308.422 1.174 0 1 DDAF CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]ncc23)c1 146236897 GJAOZVWHMCFQPF-UHFFFAOYSA-N 304.335 1.005 0 1 DDAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O 254047455 ZJJZXQPBUPEDOI-YWFZZBPRSA-N 324.461 1.693 0 3 DDAF COc1ccc2c3c1O[C@@H]1[C@H](F)C=C[C@]4(O)[C@@H](C2)NCC[C@]314 254201128 TZHVOBGLYHLKNY-JSPNIXQWSA-N 303.333 1.251 0 1 DDAF Cc1ccc(CN2C[C@H](OCCN(C)C)[C@@H]3OCCC[C@@H]32)o1 299843734 XEZADPFSGPLMEL-YESZJQIVSA-N 308.422 1.898 0 1 DDAF CCCC[C@H](NC(=O)[C@H]1CC(Br)=NO1)C(=O)O 299821377 LMENELYYVPMRDF-NKWVEPMBSA-N 307.144 1.243 0 1 DDAF CCOC(=O)[C@@H]1Cc2cc3c(O)nc(O)nc3nc2[C@H](C)C1 587560044 VBRPOQYTMODUFG-APPZFPTMSA-N 303.318 1.665 0 1 DDAF COc1nn2cc(-c3ccc(S(C)(=O)=O)cc3)nc2s1 1772648094 HSNKRYBBNVCGJY-UHFFFAOYSA-N 309.372 1.870 0 1 DDAF COc1cccc(SC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1 13795338 DXAKNTAIFSEKGS-JTQLQIEISA-N 313.331 1.815 0 1 DDAF CO[C@@H]1CC[C@H]2[C@H](OC[C@H]3c4cc5c(cc4O[C@H]32)OCO5)[C@@H]1O 2356404944 BLGGVOZTXXPISR-VEIRAMLYSA-N 320.341 1.445 0 1 DDAF Cn1c(=O)n([C@H](Cc2ccccc2)C(=O)O)c(=O)c2ccccc21 8512187 ZNXKQDPGHAYKBF-OAHLLOKOSA-N 324.336 1.569 0 1 DDAF biogenic CNC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C 56727922 AGRUAOWCMFFFHK-XGUBFFRZSA-N 302.374 1.441 0 1 DDAF CC(C)=CCC/C(C)=C\CSC[C@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O 26479903 YRKXLOBOJMYAPP-UTWSHPOPSA-N 315.479 1.467 0 1 DDAF O=C([C@@H]1C[C@H](N2CCc3cc(F)ccc32)CN1)N1CCSC1 28640511 OQIOHISFOWDJQG-KBPBESRZSA-N 321.421 1.452 0 1 DDAF Oc1cc(C(F)(F)F)nc(-n2nc3c(c2O)CCCC3)n1 101747563 YRYSIVNTTLWNCN-UHFFFAOYSA-N 300.240 1.971 0 1 DDAF COc1cc2oc(C)cc(=O)c2c(O)c1CC[C@@H](O)C[C@H](C)O 13385312 KGNHXSDZEFTYDT-GXSJLCMTSA-N 322.357 1.880 0 1 DDAF biogenic O=C1c2c(O)cc(O)cc2O[C@H]2c3cc(O)c(O)cc3CO[C@@H]12 13410909 JTMLRFRWRGEOLF-HOTGVXAUSA-N 316.265 1.724 0 1 DDAF biogenic OC[C@@H]1O[C@H](n2cnc3c(NC4CCC4)ccnc32)C[C@H]1O 40718747 UGYJEOHNWOQMAQ-AGIUHOORSA-N 304.350 1.036 0 1 DDAF CCc1nc(C)c2c([S@@](C)=O)nc3ccc(OC)nc3n12 49109901 CONCXQYRMKATOR-NRFANRHFSA-N 304.375 1.894 0 1 DDAF CCOC(=O)[C@H](C)Nc1nc(N2C[C@H](C)O[C@H](C)C2)ncc1C 82203931 QBKRMVGKAOHWFC-XQQFMLRXSA-N 322.409 1.762 0 1 DDAF O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1nccs1 195373664 NLFLVZUKOLZUEG-KYXWUPHJSA-N 318.358 1.029 0 1 DDAF N[C@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO 95675831 YDEHNJGPJPHMHH-IJEWVQPXSA-N 308.426 1.583 0 1 DDAF CC(=O)O[C@@H]1CCN2C[C@H]3C[C@H](Cn4c3cccc4=O)[C@H]2C1 238779143 WOXXKFZZPFAEHI-IXYNUQLISA-N 302.374 1.362 0 1 DDAF COc1cc2c(cc1OC[C@@H](O)CN(C)C)CO[C@@H](C)C2=O 96908410 GAAORBIVKNARMM-JQWIXIFHSA-N 309.362 1.098 0 1 DDAF N[C@@H](c1nc2cc(I)cnc2[nH]1)C1CC1 587255279 BREOGZVJLZEADQ-MRVPVSSYSA-N 314.130 1.972 0 1 DDAF COc1cc2c3c(c1)O[C@@H](c1cnc(O)nc1O)[C@@H](C2)C3=O 587436133 LZLNGRJECILZCA-ISVAXAHUSA-N 300.270 1.385 0 1 DDAF Cc1cnc2[nH]c(-c3cc(CNS(C)(=O)=O)oc3C)nc2c1 586946359 VOJHHQDBSSRGHD-UHFFFAOYSA-N 320.374 1.884 0 1 DDAF Cc1c(F)ccc2c1[C@](C)(c1cnc(O)n(C)c1=O)NCC2 962091251 JTNNBMALQGWLCE-INIZCTEOSA-N 303.337 1.343 0 1 DDAF CO[C@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2O)[C@@H]3C1)OCO5 12402837 YGPRSGKVLATIHT-QYHDQYMBSA-N 301.342 1.187 0 1 DDAF C[C@H](C(=O)NC1CCCCC1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169305387 DVTPMYCKKDOAJR-AMVBZWJASA-N 316.401 1.631 0 1 DDAF CS(=O)(=O)N1CCC2(CCN(c3ccccn3)CC2)CC1 3955787 WVDBMMCTLMMZAL-UHFFFAOYSA-N 309.435 1.724 0 1 DDAF COCCN1C(=O)[C@H]2C[C@@H](CN2CC2CC2)Oc2ccccc21 2356298991 OSOIBIFVPDUQDG-GOEBONIOSA-N 316.401 1.911 0 1 DDAF O=C(c1cncc(N2CC[C@@]3(CCCNC3)C2)n1)N1CCCC1 67772566 DTQFAJRPNBDBKY-QGZVFWFLSA-N 315.421 1.293 0 1 DDAF COc1ccc(-c2cn3nc(S(N)(=O)=O)sc3n2)cc1 28226080 LRXNTGOAHSMDOB-UHFFFAOYSA-N 310.360 1.114 0 1 DDAF O=S1(=O)NCCN1C[C@H]1CCCN(Cc2ccccc2)C1 72123357 RLQKQEJIMTUAPD-HNNXBMFYSA-N 309.435 1.049 0 1 DDAF CCC[C@@H]1c2cc(OC)c(OC)cc2CCN1S(N)(=O)=O 49066828 AACQWTYEMSTWRC-GFCCVEGCSA-N 314.407 1.607 0 1 DDAF CCOC(OCC)C(=O)NCCc1ccc(OC)c(OC)c1 84654200 HVGKDRHPCLAWAX-UHFFFAOYSA-N 311.378 1.762 0 1 DDAF O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1ccccc1-2 142851127 RFTGHRMNRSHWBL-CYBMUJFWSA-N 314.341 1.261 0 1 DDAF CC(=O)O[C@H]1CCC2=C[C@@]3(O)OC(=O)C(C)=C3[C@H](O)[C@]2(C)[C@H]1C 238774742 OJDADABQNKVZRW-QNJWYZLHSA-N 322.357 1.217 0 1 DDAF c1ccc2c(c1)=NC1=C3[C@H]4CC[C@H]([C@@H]5CCCN[C@H]45)N3CCC=21 238767599 LSASICNMTLLWNG-ONIAQPFYSA-N 305.425 1.548 0 1 DDAF CC(=O)Nc1cccc2c1O[C@@H](CN(C)C)[C@@H](C)CN(C)C2=O 95661497 QFAOOXAIAIWHBE-NHYWBVRUSA-N 319.405 1.676 0 1 DDAF Nc1ncc(C/C=C/NC(=O)c2cc(Br)c[nH]2)[nH]1 95561064 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IBKQPSZGSSHDAA-INIZCTEOSA-N 321.352 1.351 0 1 DDAF COc1cc2c(cc1Cl)NC(NC(C)C)=NS2(=O)=O 13648680 WZNRNCKCVQCMQD-UHFFFAOYSA-N 303.771 1.817 0 1 DDAF CNC(=O)Cn1nc(C)c2c(=O)c3cc(Cl)ccc3n(O)c21 14959936 LCWSEBBTXZIKGK-UHFFFAOYSA-N 320.736 1.296 0 1 DDAF CCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(O)c1 169317316 YOFCFJJROUBJHT-GFCCVEGCSA-N 311.382 1.271 0 1 DDAF Cc1ccccc1Sc1c(C)c(=O)[nH]c(=O)n1COCCO 6523295 ANRIBZPUUPZZFN-UHFFFAOYSA-N 322.386 1.271 0 1 DDAF CN1C(=O)[C@H]2C[C@@H](CN2C(=O)c2ccccn2)Oc2ccccc21 2356300530 XINYWIBCNGIHIM-SWLSCSKDSA-N 323.352 1.720 0 1 DDAF COc1ccc([C@@H]2C[C@]23NC(=O)N(C)C3=O)c(OC)c1OC 64485698 MAEQGCMJHNGRNT-VFZGTOFNSA-N 306.318 1.120 0 1 DDAF O=C1CO[C@@H]2CN(Cc3ccco3)C[C@@H]2N1Cc1ccccn1 2356735837 UQZPXCABQFMWJB-JKSUJKDBSA-N 313.357 1.286 0 1 DDAF CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@H](C(C)C)[C@@H]2C1 13368958 SUMQHCXEWHRKGG-GXSJLCMTSA-N 312.391 1.039 0 1 DDAF biogenic,in-vitro COc1ccc(OC)c(-c2csc(NC(=O)C(=O)O)n2)c1 39415210 HFDGOXJFYZFEMS-UHFFFAOYSA-N 308.315 1.850 0 1 DDAF Cc1cnc(N2C[C@@H](C)O[C@H](C)C2)nc1NC[C@H]1CCCO1 82203168 YITRFZVBBDVHDR-MGPQQGTHSA-N 306.410 1.990 0 1 DDAF COc1cccc(CCN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@@H]2[C@H]6[C@@H]5[C@@H]32)c1 254133735 ZKOQRCXMSDAJIR-BFSRYIQZSA-N 309.409 1.998 0 1 DDAF COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2N=O 253780399 JPXPPNDOWXIQHA-AAVRWANBSA-N 318.329 1.919 0 1 DDAF CC(C)(C)c1nc(-c2ccc[nH]2)c2cc(C(N)=O)c(N)nc2n1 263620962 QZUNGZQACLCXSW-UHFFFAOYSA-N 310.361 1.999 0 1 DDAF in-vitro CN(C)CCNc1cn(O)c2cc3c(cc2[n+]1=O)CCCO3 377811525 BCSNICKPYAYMQK-UHFFFAOYSA-N 305.358 1.092 0 1 DDAF O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cccnn1 299825339 HZXPBFSKCFIHQY-UHFFFAOYSA-N 312.264 1.845 0 1 DDAF O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(Oc3ccccc3)cc2[nH]1 586894159 YJIOHDZJHJXRPD-KGLIPLIRSA-N 314.297 1.834 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C)C[C@H]1CCO)O2 587393363 HEEWGIQWAUIRFW-PXAZEXFGSA-N 304.390 1.615 0 1 DDAF COCCCn1nccc1[C@@H]1NCCc2c(C(=O)O)cccc21 963128992 CXBVIAGXKAUBSQ-MRXNPFEDSA-N 315.373 1.853 0 1 DDAF CNC[C@@H](O)CN1CCCc2c(Br)cccc2C1 1857581034 GZTVJRFXUYBGTK-GFCCVEGCSA-N 313.239 1.778 0 1 DDAF COC(=O)CC[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=S 13529730 DZVUHHROHSPUED-NSHDSACASA-N 321.354 1.313 0 1 DDAF Cc1cccc(CO[C@@H]2C[C@@H]3[C@H]([C@]2(N)C(=O)O)[C@@]3(F)C(=O)O)c1 13582150 FPWYCOGRDSFHML-POPZOMSYSA-N 323.320 1.105 0 1 DDAF COCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCC3 15677422 PASUCSQCFPGLSJ-UHFFFAOYSA-N 301.346 1.109 0 1 DDAF C[C@]1(N=c2nc(-c3ccncc3)[nH]c3cnccc23)C[C@@H](O)C1 1857563055 PTPZOJYJIOCLLO-LAUQKZGBSA-N 307.357 1.834 0 1 DDAF O=C(c1ccncc1)N1CCC2(CC1)CN(c1ncccn1)C2 4238104 BNMHJZWAUVVEJF-UHFFFAOYSA-N 309.373 1.614 0 1 DDAF CC(C)Nc1nc(-c2cnc(N)nc2)cc2ncn(C)c(=O)c12 115132333 CXCUVLJBWPLBLT-UHFFFAOYSA-N 311.349 1.188 0 1 DDAF NC(=O)c1cc([C@@H](O)CNCCCc2ccccc2)ccc1O 27744576 MXDNMINBDNPPOJ-KRWDZBQOSA-N 314.385 1.747 0 1 DDAF COc1ccc(CN2C[C@@H]2Cn2cnc3c(N)ncnc32)cc1 66075980 MHVNLFZWROWZPB-FXADVQPWSA-N 310.361 1.302 0 1 DDAF Nc1cccc(C(=O)NC[C@@H](O)CN2Cc3ccccc3C2)c1 217086144 BOCPGEVGDJFIAC-QGZVFWFLSA-N 311.385 1.375 0 1 DDAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C)CC1 49539869 PVQOBVXQUMQFGY-BQYQJAHWSA-N 313.423 1.936 0 1 DDAF COC(=O)C1=C(N(C)C)[C@@H]2c3ccccc3S[C@]12C(=O)OC 40822468 OCBBTYWXJVSJMJ-ZBEGNZNMSA-N 319.382 1.790 0 1 DDAF C[C@@H](C(=O)NCCCN1[C@@H](C)CCC[C@H]1C)N1CCCC1=O 141205237 CNJCHSCJRZYQDB-ZNMIVQPWSA-N 309.454 1.767 0 1 DDAF Cc1ccc(CN2C[C@@H](N3CCCCC3)CS2(=O)=O)cc1 95604344 OCBPXWPSQMIULS-MRXNPFEDSA-N 308.447 1.995 0 3 DDAF Nc1nc(O)c2nc(SCc3cccc(C(=O)O)c3)[nH]c2n1 653915621 GGUYXKNNACSIGM-UHFFFAOYSA-N 317.330 1.631 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H]3CC(=O)NC[C@@H]3C1)O2 587402532 YYDYRMQFYVJYQI-RLFDGXBXSA-N 300.358 1.827 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(CNCn4ccc(N)c41)[C@@H](C2)C3=O 587436238 OTAIYJMUIPMICB-GTNSWQLSSA-N 311.341 1.283 0 1 DDAF CN1CCc2cn(C)nc2[C@]12CCCC[C@H]2Cn1cncn1 963956623 ZFSMTPYBBZRHTO-GOEBONIOSA-N 300.410 1.585 0 1 DDAF O=C(O)CNC(=O)c1c(O)cc(C2CCCCC2)c2ncnn12 143947354 KEWANBVVKUNBOV-UHFFFAOYSA-N 318.333 1.297 0 1 DDAF C[C@H](Cc1cccc(N)c1)NC[C@@H](O)c1cc(O)cc(O)c1 1772643106 YSDUJIGQJOLYND-PIGZYNQJSA-N 302.374 1.934 0 1 DDAF CC(=O)O[C@@H]1C[C@@](C)(O)C2=CCC(C)=C2[C@@H]2OC(=O)[C@H](C)[C@@H]12 13325508 ZPTLTKQKVWFFNY-ZHZBCXAOSA-N 306.358 1.897 0 1 DDAF in-man CN(C)CCN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 169705875 VSGKNTSTRZTFNN-UHFFFAOYSA-N 314.433 1.880 0 1 DDAF O=C(NCc1cccnc1)[C@H]1CCC(=O)N1CCc1ccccc1 220519 SDHCDLSQLJEAQD-QGZVFWFLSA-N 323.396 1.932 0 1 DDAF O=c1[nH]nc(CCCCCN2CCOCC2)c2ccccc12 28525561 OSFRDFHBAQDMGC-UHFFFAOYSA-N 301.390 1.968 0 1 DDAF in-vivo CCOc1ccccc1C(=O)NN1C(=O)[C@H]2CCCC[C@@H]2C1=O 101565109 VRLISDJAFUYKAP-RYUDHWBXSA-N 316.357 1.905 0 3 DDAF O=C(O)Cc1cccc2c1S(=O)(=O)c1ccccc1C2=O 27551673 FLXDAQYLQWLYPK-UHFFFAOYSA-N 302.307 1.691 0 1 DDAF Cn1c2ccc(Cl)cc2c(=O)n2nc(-c3nnn[nH]3)cc12 27860040 KMNXQBFDQLLTPL-UHFFFAOYSA-N 301.697 1.020 0 1 DDAF COc1ccc([C@]2(O)c3c(O)cccc3NC(=O)[C@@H]2OC)cc1 13459703 RKXDYKMWUHSLGF-RDJZCZTQSA-N 315.325 1.604 0 1 DDAF biogenic C[C@@]1(c2nc3c[nH]c(=N)[nH]c-3n2)C=C(c2ccccc2F)NO1 587155087 HTTYTEPGCUOAPX-HNNXBMFYSA-N 312.308 1.647 0 1 DDAF O=C(/C=C/c1nc2c(O)nc(O)nc2[nH]1)Nc1ccc(F)cc1 587166994 MGXNJDZIAGRYFS-AATRIKPKSA-N 315.264 1.555 0 1 DDAF Cc1ccnc2[nH]c(CN(C)S(=O)(=O)c3cccnc3)nc12 586928780 KQAFCPCPAXVSNZ-UHFFFAOYSA-N 317.374 1.482 0 1 DDAF Cc1cccnc1CNC[C@@]1(O)CCCN(CC2CCC2)C1=O 12304602 SMSREVKZMSVTTQ-SFHVURJKSA-N 317.433 1.633 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)NCCc1ccccc1 13147478 JRCKSICHGNOIBW-ULAZLLGUSA-N 324.380 1.152 0 1 DDAF O=C(O)C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCSC4)C(=O)N12 3819346 YRWWCWBDXGMNHI-TWLAMCEISA-N 321.383 1.354 0 1 DDAF N=c1[nH]cc(/C=C/CNC(=O)c2ccc(Br)[nH]2)[nH]1 1857644672 CCFHOOQUGPDCKQ-OWOJBTEDSA-N 310.155 1.356 0 1 DDAF Cn1c(Oc2ccc(-c3ccncc3)cc2)cc(=O)n(O)c1=O 1857596376 USLISRBUWYEWNL-UHFFFAOYSA-N 311.297 1.639 0 1 DDAF N=C(N)c1ccc(-c2cc(-c3ccc(C(=N)N)nc3)no2)cc1 103228085 BNYUSFLFFSXGPL-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF CSc1ncnc2c1ncn2CCCNC[C@@H]1CCCO1 61922491 GZSKSMMKBAKGNM-NSHDSACASA-N 307.423 1.707 0 3 DDAF N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N1CCC[C@@H]1C(=O)O 27646648 MMBUAIXQUYZHKE-TZMCWYRMSA-N 301.346 1.113 0 1 DDAF CNC(=O)COc1ccccc1OC[C@@H](O)[C@@H](C)NC(C)(C)C 28767680 UFZFTYMRFOGBSS-CHWSQXEVSA-N 324.421 1.328 0 1 DDAF Cc1ccccc1CN1C[C@@H]2OCC(=O)N(CC3CC3)[C@H]2C1 2356644611 MIQFNDHXRIOCPC-IRXDYDNUSA-N 300.402 1.817 0 1 DDAF C[C@@H](O)[C@H]1CCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 2356786509 AUXDEJONYQAXNK-YMTOWFKASA-N 308.330 1.690 0 1 DDAF CCNC(=O)[C@]1(C)CCN(C(=O)c2ccc(OC)cc2OC)C1 61896515 SVABALODFOURDS-QGZVFWFLSA-N 320.389 1.692 0 3 DDAF COC(=O)C1=Cc2cc([N+](=O)[O-])ccc2N([C@@H](C)C(=O)OC)C1 210507286 PXRFCSUQCMRZSM-VIFPVBQESA-N 320.301 1.533 0 1 DDAF CCN1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1 45371024 JTARAHFTVCXABJ-UHFFFAOYSA-N 304.346 1.655 0 1 DDAF C[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCN 82083394 ONWNRXUAMNJHMH-MRVPVSSYSA-N 309.347 1.023 0 1 DDAF N[C@H]1C[n+]2c([nH]c3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F 139768222 SOSYXEPELJIJHZ-RNCFNFMXSA-O 319.310 1.935 0 1 DDAF Nc1nccc(-c2cc3c([nH]2)[C@H](c2ccccc2)CNC3=O)n1 40974826 JSXRHMZEQDNBNQ-LBPRGKRZSA-N 305.341 1.929 0 1 DDAF CCCCc1nc2nc(N3CCC[C@@H]3CO)ccc2[nH]c1=O 82231471 QVGUBTOHIFHMBT-LLVKDONJSA-N 302.378 1.622 0 1 DDAF COc1cc2ccc(=O)oc2cc1OCCN1CCN(C)CC1 95586600 RSTOWQSEZGLMMY-UHFFFAOYSA-N 318.373 1.428 0 1 DDAF O=C(O)Cn1c(=O)c(CCc2ccc(O)cc2)nc2ccccc21 299867825 QNUMHUQOESGHBD-UHFFFAOYSA-N 324.336 1.972 0 1 DDAF CC(=O)O[C@@H](/C=C1/C=CC(=O)O1)COC(=O)c1ccccc1 17197892 GRILELGQNUBIAJ-XXYUJHKVSA-N 302.282 1.772 0 1 DDAF NC(=O)c1cccc2c(NC[C@@H]3C=CC=C(NC=O)C3)ncnc12 168015667 VCASZZUAVHWYHQ-LLVKDONJSA-N 323.356 1.347 0 1 DDAF O=c1[nH]c2ccc(N3CCOCC3)nc2nc1-c1ccccc1 233602 IOAKOOOSKQIIPK-UHFFFAOYSA-N 308.341 1.822 0 1 DDAF CCOC(=O)c1cn(COCCO)c2ccc(OC)cc2c1=O 28569536 DSLAMSDCLDLZDU-UHFFFAOYSA-N 321.329 1.153 0 1 DDAF CN(Cc1ccccc1Cl)c1cnc2nc(N)nc(N)c2n1 29226504 POWLEXVOFRVAAG-UHFFFAOYSA-N 315.768 1.874 0 1 DDAF CC=C1CN2[C@H]3C[C@@]45c6cccc(O)c6N(C)[C@@H]4[C@H]2C[C@H]1[C@H]3[C@H]5O 2356782917 KNDQTTHAEJUPJU-CCLMZATDSA-N 324.424 1.862 0 1 DDAF COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)[C@H]1CCCCN1)c1ccccc1 33363665 GGPRFBOTPGMPKH-FPCVCCKLSA-N 316.401 1.795 0 1 DDAF CN1CC[C@H]2C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 39204630 ATGABXDKTMWXAQ-HQSYCBLWSA-N 317.341 1.123 0 1 DDAF CN1CCN(CN2N=C(c3ccc(Cl)cc3)CCC2=O)CC1 49807418 IWYKMDUPIZGXOY-UHFFFAOYSA-N 320.824 1.871 0 1 DDAF CC(=O)N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1 96914055 LUMZGVJYNWJXIZ-UHFFFAOYSA-N 318.329 1.181 0 1 DDAF CC(C)(C)OC(=O)N[C@@H]1Cc2cc3c(O)nc(O)nc3nc21 587556192 VSHUJNIOFFUDII-MRVPVSSYSA-N 304.306 1.558 0 1 DDAF CCn1cc([C@@]2(C(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cn1 587389691 CFRKKOJQHPQLGS-MRXNPFEDSA-N 315.329 1.739 0 1 DDAF CC1(C)OC(=O)C[C@@H]1c1nc2ccc(S(C)(=O)=O)cc2[nH]1 586911707 SSLWMAGHVPCZBR-SECBINFHSA-N 308.359 1.776 0 1 DDAF O=C(c1ccccc1)N1CCc2cc3c(O)nc(O)nc3nc2C1 587557010 FAVYQSMQIXOSGS-UHFFFAOYSA-N 322.324 1.635 0 1 DDAF Oc1ccccc1-c1ccn(-c2nccc(N3CCOCC3)n2)n1 1772634796 XQQJRYOXJXLODV-UHFFFAOYSA-N 323.356 1.872 0 1 DDAF COc1cc(O)c2c(=O)cc(C)oc2c1C[C@@H](O)C(C)(C)O 13327934 ZFBINOHKODRHQE-CYBMUJFWSA-N 308.330 1.490 0 1 DDAF biogenic Nc1cccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)c1 13491463 ROPBUEFTQJFFFK-UHFFFAOYSA-N 306.299 1.719 0 1 DDAF COc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O 14644065 ASINZAJXDYEFSF-KGLIPLIRSA-N 318.281 1.489 0 1 DDAF biogenic COC(=O)NC(=O)C[C@H]1C(=O)N(C)C(=O)c2ccc(Cl)cc21 14260 CIGDVZDAAZTXOM-SNVBAGLBSA-N 324.720 1.309 0 1 DDAF CCCCC[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC(O)=CC(=O)O1 2356331100 XOTCWFFUEOGCNT-ABHRYQDASA-N 316.394 1.577 0 1 DDAF C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CCc1cc(CO)c(O)cc12 6067808 OVWWJPDVMIKQJH-TVFCKZIOSA-N 306.402 1.858 0 1 DDAF CC[C@H](C)[C@@H](CO)NCCCn1cnc2c(SC)ncnc21 61922447 ATORMWDCUPBCAS-NWDGAFQWSA-N 323.466 1.935 0 3 DDAF CC(=O)N1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1 118039074 OZUKOXXARSWVSM-UHFFFAOYSA-N 301.350 1.085 0 1 DDAF Oc1ccc2c(c1)CCN(C1CCC3(CC1)OCCO3)C[C@@H]2O 64573432 LTIQSZCATDAGAW-KRWDZBQOSA-N 319.401 1.969 0 1 DDAF NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OCCO3)cc1 28712023 KJDGJSCLDYWTGN-UHFFFAOYSA-N 306.343 1.740 0 1 DDAF C[C@]12CCCN1c1nc3[nH]cc(C(=O)O)c(=O)c3cc1OC2 36471824 CRMGLPGLCIILNS-OAHLLOKOSA-N 301.302 1.373 0 1 DDAF Nc1nccc(-c2cc3c([nH]2)[C@@H](c2ccccc2)CNC3=O)n1 40974828 JSXRHMZEQDNBNQ-GFCCVEGCSA-N 305.341 1.929 0 1 DDAF NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1 40893191 JUKNQYMAQLBMLX-UHFFFAOYSA-N 300.343 1.582 0 1 DDAF Nc1nc(-n2cccn2)nc(NCC2CC2)c1Br 149257232 NVURDYXPWZOTGE-UHFFFAOYSA-N 309.171 1.829 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2cc(Br)ncc2[nH]1 586892134 SZPJZAFSYLMHFG-RXMQYKEDSA-N 300.112 1.099 0 1 DDAF COc1ccc2c(c1)CC[C@@](N)(c1nc3c(N)ncnc3[nH]1)C2 587247036 MCHPBXJQBIYMSI-INIZCTEOSA-N 310.361 1.287 0 1 DDAF CCOCCOCc1nc2ccc(CN3CCOCC3)cc2[nH]1 587778921 RRDQBBSESDGKGK-UHFFFAOYSA-N 319.405 1.948 0 1 DDAF COc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(N)c1OC 587555521 PYFJMCLESKRUQT-UHFFFAOYSA-N 314.301 1.702 0 1 DDAF Cc1nc2ccccc2n1Cc1cc(C(=O)N2CCCO2)n[nH]1 12316193 YXXPEYHIYYUSHS-UHFFFAOYSA-N 311.345 1.894 0 1 DDAF CCCCCn1c(=O)n(C)c(=O)c2[nH]c(Br)nc21 165376667 XYCJASBWORWJRB-UHFFFAOYSA-N 315.171 1.376 0 1 DDAF Cc1cnc(-c2nnc(N(C)C(=O)[C@@H]3CCCO3)s2)cn1 1348867 JFXIUNONSAETHV-JTQLQIEISA-N 305.363 1.445 0 3 DDAF Cc1ccccc1NC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] 1663191 WLXIKWNHPCAXRR-UHFFFAOYSA-N 309.325 1.976 0 1 DDAF CCCCCOc1nc(N)nc2c1ncn2/C=C1/C[C@@H]1CO 3937759 AVLGCEYSHLVFTJ-ZJRUKIMVSA-N 303.366 1.831 0 1 DDAF O=C(c1csnn1)N1CCC2(CC1)CN(c1ncccn1)C2 3956226 ZKZJPRZMTAUWPR-UHFFFAOYSA-N 316.390 1.071 0 1 DDAF O=C(NCCO)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1 4049500 UYFPWGCTUOJJHK-HIFRSBDPSA-N 300.314 1.480 0 1 DDAF O=C1c2ccccc2[C@@]2(O)NC(=S)N(c3ccccc3)[C@@]12O 6575371 OPMKYINTKHIAAH-JKSUJKDBSA-N 312.350 1.111 0 1 DDAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@H]([C@@H]35)N2CCc1ccc2c(c1)OCO2 101592013 MYZBXDLMEOAPIJ-KLMZWAEPSA-N 323.392 1.718 0 1 DDAF CC=C1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@@]12C)[C@@H]43 2356473707 OANXKXYNLSBMRI-UKYYEAFESA-N 304.298 1.233 0 1 DDAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(C)C(=O)[C@@]31C 2112145 WZFAIQRVFWYDKL-QGZVFWFLSA-N 313.357 1.248 0 1 DDAF biogenic O=C1[C@H]2Cc3cccc(O)c3N2C(=O)[C@H]2Cc3cccc(O)c3N12 13377145 GTOVKZDHLOHHHT-VXGBXAGGSA-N 322.320 1.327 0 1 DDAF biogenic CCCSC[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O 40827699 NEFCDHVOIJJYDC-NEPJUHHUSA-N 322.434 1.187 0 1 DDAF CC(C)(CC(=O)O)Cc1nc2cccc(S(N)(=O)=O)c2[nH]1 587955530 MLFIOMPFRCLUCW-UHFFFAOYSA-N 311.363 1.254 0 1 DDAF CCOC(=O)Cc1ccc2nc(/C=C\S(C)(=O)=O)[nH]c2c1 586926349 NQDNSHZYAPYFMK-SREVYHEPSA-N 308.359 1.684 0 1 DDAF CCOC(=O)[C@@]1(CC(=O)C2CC2)NCCc2c(C)ccnc21 963069366 MEMIIPGPYBDAFU-KRWDZBQOSA-N 302.374 1.663 0 1 DDAF Cc1cc(=O)oc2cc(NC(=O)CNc3ncccn3)ccc12 1772626072 MWXIHXWNGYBTQO-UHFFFAOYSA-N 310.313 1.942 0 1 DDAF COC(=O)c1cc(Br)cnc1N1CCC(N)CC1 169304932 FLNFEILFMJFKOQ-UHFFFAOYSA-N 314.183 1.558 0 1 DDAF O=C(Cc1ccccc1)NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O 169356005 MSJDEALLCYFPIJ-IFMAEWBWSA-N 322.364 1.313 0 1 DDAF CCNC(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1ccccc1F 2356295952 YUHXRAVWRTVIFB-KGLIPLIRSA-N 307.369 1.213 0 1 DDAF CC(C)NC[C@@H](O)COc1ccc(OCn2ccnn2)cc1 27560467 HSNGLZPIAQZPBQ-CYBMUJFWSA-N 306.366 1.052 0 1 DDAF CC(=O)O[C@H]1CCN2C[C@H]3C[C@H](Cn4c3cccc4=O)[C@H]2C1 85487057 WOXXKFZZPFAEHI-HGTKMLMNSA-N 302.374 1.362 0 1 DDAF biogenic,in-vitro CCCNC[C@H](O)COc1cc2c(cc1OC)CO[C@H](C)C2=O 96908447 GKHHKFJDVKAZHS-YPMHNXCESA-N 323.389 1.536 0 1 DDAF CN1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccn1 95894194 WCINXDGGQRWIST-GVDBMIGSSA-N 309.369 1.501 0 1 DDAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(OC)c(C(=O)OC)cc2[nH]1 587236502 WUUNNMZKZJTKAN-SFYZADRCSA-N 303.318 1.208 0 1 DDAF COc1nccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c12 587257074 YPLPTVHJUUXFNN-SECBINFHSA-N 306.366 1.568 0 1 DDAF C[C@@]1(CC(N)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577753 LOMURMJYGZQSMA-PBHICJAKSA-N 313.309 1.988 0 1 DDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(N)ncc2[nH]1 586961678 KUNBMYQXNWVCEE-RXMQYKEDSA-N 303.351 1.471 0 1 DDAF COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341 5599922 RBOXVHNMENFORY-UGXSIPOYSA-N 301.386 1.725 0 3 DDAF COc1ccc2c(c1)/C(=C/c1[nH]cc3c1CCNC3=O)C(=O)N2 13490197 YMLCUQPWYZHIPJ-GHXNOFRVSA-N 309.325 1.802 0 1 DDAF CC[C@@](C)(NC(=O)c1ccc(=O)[nH]c1)C(=O)NC1CCCCC1 212646 LIMYWAHIYUBAHK-QGZVFWFLSA-N 319.405 1.722 0 1 DDAF Cc1cnc(-c2nnc(N(C)C(=O)[C@@H]3CCOC3)s2)cn1 1348875 YTDJZDFCWZEZJZ-SECBINFHSA-N 305.363 1.303 0 3 DDAF CC(=O)O[C@H]1C[C@](C)(O)c2coc(C)c2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 100825887 KOUVNGDGNNAPQW-FSWFEJORSA-N 308.330 1.981 0 1 DDAF endogenous,in-man CC1=C[C@@H]2C[C@]3(O)C(=CC(=O)N3CC(=O)O)C(C)(C)[C@H]2CC1 2356463191 RWMSAGGXIGLQNM-PEBVRCNWSA-N 305.374 1.931 0 1 DDAF CN(C)CCN(C)CCS(=O)(=O)Nc1ccc(F)cc1 103249093 SNFGXRXXXGPEAM-UHFFFAOYSA-N 303.403 1.061 0 1 DDAF C[C@@H](C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)N1CC[C@@H](F)C1 101067933 ZFNDDTOHDPHZON-SVRQWEAPSA-N 310.413 1.475 0 1 DDAF CO[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccccc4)n3)CO[C@@H]12 2356527783 MZPHAXFNTVFIJU-FPCVCCKLSA-N 313.357 1.737 0 1 DDAF COc1cc(OC)c2c(c1)C(=O)[C@@H]1C[C@](C)(O)OC[C@H]1[C@H]2O 2356574874 QZSXFCXNYYUIPY-HOJOPBEUSA-N 308.330 1.295 0 1 DDAF N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(N)cc1 28086610 QITIFNUPQIRBPD-UHFFFAOYSA-N 322.434 1.843 0 1 DDAF COC(=O)[C@H]1CC2=C(CN1Cc1ccc(Cl)cc1)N(C)[CH]N2 2356821284 FZAWTQOUTBBTMK-CQSZACIVSA-N 320.800 1.953 0 1 DDAF CN1c2ccccc2N(C(=O)CN)c2ccccc2S1(=O)=O 28765484 RNVIMFGEHSFZFS-UHFFFAOYSA-N 317.370 1.449 0 1 DDAF Cc1noc([C@@H]2C[C@H](NC(=O)NCc3ccccc3)CN2C)n1 12530027 RKWFIUREKVQRAP-KBPBESRZSA-N 315.377 1.623 0 1 DDAF biogenic O=C1NC(=O)[C@@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]12 40916566 MBPSUNWFHWBXFY-BWRBCVJASA-N 305.333 1.313 0 1 DDAF CC(=O)N[C@H]1CCN(c2ncc(C)c(NC[C@@H]3CCCO3)n2)C1 82203248 JFJKMWWKPYNEHO-KBPBESRZSA-N 319.409 1.091 0 1 DDAF CCCc1c(O)ccc2c1O[C@](C)(Cn1[nH]nnc1=N)CC2=O 587474024 BYCOOQZJZOYZLV-HNNXBMFYSA-N 317.349 1.168 0 1 DDAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(C(N)=O)cc2[nH]1 587093875 HUVKJRXJWBRRCX-ZCFIWIBFSA-N 314.267 1.791 0 1 DDAF NC(=O)c1ccc(C(=O)Sc2cccnc2C(=O)O)cc1 169323707 OEMGEUVAMHWYTM-UHFFFAOYSA-N 302.311 1.811 0 1 DDAF COc1ccc(-c2cc(=O)[nH]c(=S)n2CCN)c(OC)c1 205775056 DEBGOBSRAFGHMO-UHFFFAOYSA-N 307.375 1.549 0 1 DDAF N#CN1CCO[C@H](C(=O)Nc2cc(-c3ccccc3)ccn2)C1 1857580500 QAFBIEQHAMSQBB-HNNXBMFYSA-N 308.341 1.869 0 1 DDAF Cc1cc(=O)cc2c3c1C[C@@H]1[C@@H]4C[C@@H](C)[C@@](C=C2)(C(=O)O4)[C@]31O 1857634118 MBVFGJKUDXCRFI-RNPISMCUSA-N 310.349 1.694 0 1 DDAF CN(C)CCS(=O)(=O)NCc1ccc(Br)cc1 103249031 QVKWJWMONSQVBQ-UHFFFAOYSA-N 321.240 1.430 0 1 DDAF CC(=O)O[C@H]1C[C@H](O)[C@@]23C(=O)[C@@H](C)[C@@H]1[C@]2(C)[C@@H](C)CC[C@@H]3O 29042097 UKUYLOHEMULLIM-NWIRFNRYSA-N 310.390 1.301 0 1 DDAF Cc1ccc(CN2CC[C@@H](n3c(=O)[nH]c4cncnc43)C2)s1 65256774 QPFKDOACVUSNCK-LLVKDONJSA-N 315.402 1.937 0 1 DDAF CO[C@H]1CC=C2CCN3CCCc4cc(C(N)=O)ncc4[C@@]23C1 2356534889 KWEPMWAOYRCEHQ-KBXCAEBGSA-N 313.401 1.763 0 1 DDAF Cn1ncc(N2CC[C@H](CNC3Cc4ccccc4C3)C2)cc1=O 23192633 ASXMACMHJDMOPR-CQSZACIVSA-N 324.428 1.364 0 1 DDAF COc1cc2c(cc1O)[C@H](O)CN1CC=C3C=C[C@@H](OC)C[C@]321 15203924 ULTDKXBLMUPIBH-NJAPINKUSA-N 315.369 1.860 0 1 DDAF biogenic CC(=O)Nc1cc(N2CCCC2)nc(-n2nc(C)cc2C)n1 40933855 SUSJUEJXDAVAEM-UHFFFAOYSA-N 300.366 1.838 0 1 DDAF N=C(N)c1ccc(-c2cnc(-c3ccc(C(=N)N)nc3)s2)cn1 49784939 GSMNNRZXWVBHRR-UHFFFAOYSA-N 323.385 1.835 0 1 DDAF CC(=O)N(C)C[C@H]1Oc2ccccc2CC(=O)N(C)C[C@H]1C 95662824 AXWVSLBGRBZYSD-MLGOLLRUSA-N 304.390 1.563 0 1 DDAF C[C@H]1CCc2nn(CC(=O)NCCN3CCCC[C@H]3C)cc2C1 248101134 NXDWOZOSVJJQCF-LSDHHAIUSA-N 318.465 1.999 0 3 DDAF CC(=O)c1ccc([C@H]2C[C@@]34CNS(=O)(=O)[C@H]3C[C@H]2O4)cc1 254046416 QHMXAPWEBNYPEL-APIJFGDWSA-N 307.371 1.206 0 1 DDAF O=C1OCCC=C[C@@H](O)[C@@H](O)CCC=Cc2cc(O)cc(O)c21 299816742 OQJISNAMOFGWCW-UONOGXRCSA-N 320.341 1.730 0 1 DDAF COC(=O)[C@@H]1CNCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587398803 FFJPHBZTKLFALG-ZBEGNZNMSA-N 304.346 1.064 0 1 DDAF O=C(O)[C@@H]1Cc2cc(O)c(I)cc2C=N1 1857567978 KLFSCWFUKMYOIJ-QMMMGPOBSA-N 317.082 1.425 0 1 DDAF O=C1c2c(cc(O)c(O)c2O)O[C@@H](c2ccc(O)cc2)[C@@H]1O 14643858 SPLXVVIJECEDFW-CABCVRRESA-N 304.254 1.186 0 1 DDAF biogenic CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1N1CCCCCCCC1 14944940 MWQLSGCFGLUGJI-ARFHVFGLSA-N 323.437 1.258 0 1 DDAF CC(C)(CC(N)=O)N=c1nc(-c2ccncc2)[nH]c2cnccc12 1857557943 JETODWGXJQPQJG-UHFFFAOYSA-N 322.372 1.575 0 1 DDAF CCN(CC)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)NC(C)C 2356307814 VEEJNNKZXWDXTO-XHSDSOJGSA-N 310.486 1.746 0 1 DDAF N[C@H]1CN(Cc2cnc3ccccc3c2)C[C@H]1C(=O)N1CCCC1 28954965 NLRRGTULLCRUNA-SJORKVTESA-N 324.428 1.616 0 1 DDAF COc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1 25963221 PTPLFGAZASGDIE-UHFFFAOYSA-N 323.308 1.160 0 1 DDAF CC(C)(C)CN[C@@H]1CO[C@@H](CNC(=O)c2cccs2)[C@@H]1O 2356301982 JFERHNJJWXQHKE-NTZNESFSSA-N 312.435 1.242 0 1 DDAF CO[C@@]12CC[C@]3(CO1)[C@@H]1[C@H](C[C@H]4[C@@H](O)CCC[C@H]43)OC(=O)[C@@]12C 2356610851 ABTVKQSARLIFSE-NFZHQNDJSA-N 322.401 1.868 0 1 DDAF C[C@@H]1CC[C@H](O)[C@H](O[C@@H]2OC=C(C(=O)O)[C@@H]3CC[C@@H](C)[C@H]23)O1 2356767489 CPNJJSKYGOUCLT-ZYTVXHTKSA-N 312.362 1.876 0 1 DDAF N=C(N)Nc1c2n(c(=O)c3[nH]c(Br)cc13)CCC2 2356785638 ALLWRGXGYMCSSX-UHFFFAOYSA-N 310.155 1.344 0 1 DDAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@H]3[C@H]1C5 73353817 YQIRCENLRUZGHC-CMKMFDCUSA-N 309.369 1.919 0 1 DDAF O=C(C1CCOCC1)N1[C@@H]2CNc3ccccc3[C@@H]2[C@@H]1CO 95893880 LKIKKWSBSFRHCD-PMPSAXMXSA-N 302.374 1.194 0 1 DDAF CCn1cc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1 147494123 CLDKOZVMQWYODH-UHFFFAOYSA-N 312.377 1.758 0 1 DDAF COc1cc(CCc2ccc3c(O)nc(O)nc3n2)ccc1O 587559756 NJJOAPMPRSIBID-UHFFFAOYSA-N 313.313 1.935 0 1 DDAF COc1nccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12 587205058 WVUDDUQIQQHKQF-JTQLQIEISA-N 319.365 1.045 0 1 DDAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C1=NCCN1 587869317 GNJMBGFMSJAKAM-UHFFFAOYSA-N 311.267 1.780 0 1 DDAF COc1cc([C@@]2(O)CN3CCCC[C@@H]3CO2)cc(OC)c1OC 169315936 VCPFDGRYQKWDAY-CXAGYDPISA-N 323.389 1.742 0 1 DDAF COC[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O 2356307517 ZLOYZNUVMVDLNR-DOERSZECSA-N 319.323 1.552 0 1 DDAF CC=C(C)C(=O)Oc1cc(C)ccc1[C@](O)(CO)COC(C)=O 2356384303 OYLDHSDJNYLZNV-KRWDZBQOSA-N 322.357 1.610 0 1 DDAF CC(=O)OCCc1sc[n+](Cc2ccc(C)nc2N)c1C 29125927 OKMVCCGXWIHDTN-UHFFFAOYSA-N 306.411 1.784 0 1 DDAF Nc1nc(-c2ccon2)nc2sc(CN3CCOCC3)cc12 118600385 QKQOXGZLHWKKPT-UHFFFAOYSA-N 317.374 1.761 0 1 DDAF CC(=O)[C@@H]1[C@H](c2ccc(C)o2)NC(=O)N[C@]1(O)C(F)(F)F 299873011 NLVSWFSIJOLQHT-WCABBAIRSA-N 306.240 1.398 0 1 DDAF Nc1cc(-c2nc3nc(Cl)c[nH]c-3n2)ccc1CC(=O)O 587250709 XQPOFDHHCCDUIY-UHFFFAOYSA-N 303.709 1.834 0 1 DDAF Cn1nccc1[C@]1(C)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963216983 AVAPADBGJQAPSX-MAUKXSAKSA-N 322.368 1.831 0 1 DDAF CC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2CC(=O)Cc1ccccc1 13471512 WCYCXBPFZYCLKD-AFAVFJNCSA-N 314.385 1.266 0 1 DDAF O=C(NCCO)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1 4049188 MHRGQWZNOXMZOI-DOTOQJQBSA-N 310.353 1.887 0 1 DDAF Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)O 6769748 HSVLTTYTDPKFPA-UHFFFAOYSA-N 300.322 1.252 0 1 DDAF OCC[C@H]1CNCc2nnc(-c3ccc(OC(F)F)cc3)n21 103302957 PSSFFOLKPUSBCU-JTQLQIEISA-N 310.304 1.573 0 1 DDAF CCNC(=O)N1C[C@@H](F)[C@H](OCc2nc3ccc(F)cc3[nH]2)C1 2356476734 JIIUXBJOBIFIOO-ZWNOBZJWSA-N 324.331 1.970 0 1 DDAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](O)C=C[C@]2(CO)[C@@H]2CC(C)(C)[C@@]21O 2356577452 FBCKZULQEBGDTA-QPZMGTANSA-N 310.390 1.015 0 1 DDAF CC(=O)O[C@@H]1CC(C)=C[C@H](O)C=C(CO)[C@@H]2CC(C)(C)[C@]21O 2356720785 JXNSIQJORMRVGC-MPTYRVRUSA-N 310.390 1.325 0 1 DDAF COc1cc(C(=O)c2sc(N)nc2N)cc(OC)c1OC 73141832 ATNRRJSVKHLQLK-UHFFFAOYSA-N 309.347 1.564 0 1 DDAF CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 73313307 YVSOIJNKEPHKKH-ZDUSSCGKSA-N 314.382 1.505 0 1 DDAF O=C1c2c(O)cc(O)cc2O[C@@H]2COc3c(O)cccc3[C@@]12O 13404467 TVQJMSRBMUCDHT-WBMJQRKESA-N 316.265 1.027 0 1 DDAF biogenic CN(C)CCCOc1nonc1S(=O)(=O)c1ccccc1 40861124 DCAPLNSLQYFELZ-UHFFFAOYSA-N 311.363 1.233 0 1 DDAF CCN(C)c1ncc(C(=O)NCCOC)c(-c2ccccc2)n1 82134148 JCYLVPCOCKIFEJ-UHFFFAOYSA-N 314.389 1.976 0 1 DDAF CNS(=O)(=O)c1cccc(N(C)c2ncnc3[nH]ccc23)c1 473124860 XMSMWFUSNUFHEB-UHFFFAOYSA-N 317.374 1.634 0 1 DDAF COC(=O)Cc1cc2c(O)nc(O)nc2nc1-c1ccccc1 587559509 JNBMMZXAHMVGTR-UHFFFAOYSA-N 311.297 1.819 0 1 DDAF CCCS(=O)(=O)N1CCC(c2nc3ncc[nH]c-3n2)CC1 586955546 QKASEYOPMJQXBW-UHFFFAOYSA-N 309.395 1.224 0 1 DDAF C=C(NC(C)=O)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587203970 SILRNKMPTBFGSJ-UHFFFAOYSA-N 300.362 1.502 0 1 DDAF COC(=O)c1cnc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587394688 YXKBDCZQAJBHFU-AWEZNQCLSA-N 313.313 1.860 0 1 DDAF CCN1CC[C@@]2(NCCc3ccc(F)c(C)c32)[C@@H](C(=O)OC)C1 962303114 UQTLRKHNBVOANA-RDTXWAMCSA-N 320.408 1.990 0 1 DDAF CC1(C)CC(=O)c2cnn(-c3ccc(S(N)(=O)=O)cc3)c2C1 1857633545 APKGRKWJHXMFDQ-UHFFFAOYSA-N 319.386 1.675 0 1 DDAF NCc1cccc(NC(=O)c2cccc3[nH]c(C(N)=O)cc23)c1 1857633881 BDFMFQJHWMAJCS-UHFFFAOYSA-N 308.341 1.978 0 1 DDAF CCOC(=O)c1cnc(OCC)n2nc(-c3ccco3)nc12 1857772450 SWLCGYWFCAPFOH-UHFFFAOYSA-N 302.290 1.960 0 1 DDAF CC1CCC(NC(=O)[C@@H](C)n2ncn3cccc3c2=O)CC1 6799728 XFMVVPJBMBIZDU-OTTFEQOBSA-N 302.378 1.752 0 1 DDAF CC(=O)O[C@H]1C[C@](C)(O)c2coc(C)c2[C@@H]2OC(=O)[C@H](C)[C@H]12 100825888 KOUVNGDGNNAPQW-FEMNHCEASA-N 308.330 1.981 0 1 DDAF endogenous,in-man C[C@@H](NC(C)(C)C)[C@@H](O)COc1ccc(CC(N)=O)cc1F 28767325 PIJZGVDCNMRJPW-MFKMUULPSA-N 312.385 1.370 0 1 DDAF COc1cc2c(cc1O)[C@@H]1C=c3ccc4c(c3=CN1CC2)OCO4 2356846301 OMOOWHAKZMCEBY-HNNXBMFYSA-N 323.348 1.261 0 1 DDAF CCc1noc(CNc2cc([C@@H]3CCCNC3)nc(C)n2)n1 39557728 UPZUMRMDYPYMBQ-LLVKDONJSA-N 302.382 1.810 0 1 DDAF CN[C@@H]1CCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)C1 72318102 QCLILBHBGZEDKK-MRVPVSSYSA-N 318.768 1.805 0 1 DDAF CC(C)(O)[C@H](O)COc1cc2oc(=O)ccc2c2c1OCO2 238734666 DCHOCALQKLMFKN-LLVKDONJSA-N 308.286 1.032 0 1 DDAF COc1cc(OC)cc(C(=O)OCCN2CCCN(C)CC2)c1 95755441 UDPYMEPKYLOSRW-UHFFFAOYSA-N 322.405 1.498 0 1 DDAF NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1 653842135 OIERKPBIGGJOPY-UHFFFAOYSA-N 315.354 1.567 0 1 DDAF COCn1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)nn1 587434886 CJPRKLSTCUCXAO-MEBBXXQBSA-N 301.302 1.379 0 1 DDAF Cn1nc(-c2nc3nc(Br)c[nH]c-3n2)c(F)c1O 587156781 YWMDRSZMXNJHFJ-UHFFFAOYSA-N 313.090 1.312 0 1 DDAF C[C@@]1([C@@H](O)CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587616626 LCAGXCOQBGGICZ-ZQIUZPCESA-N 316.309 1.466 0 1 DDAF COc1ccc2c(c1)CC[C@@](N)(c1nc3c(N)ccnc3[nH]1)C2 587246228 DYJMECASHCPUGS-KRWDZBQOSA-N 309.373 1.892 0 1 DDAF CC(C)OC(=O)C1(c2nc3cnnc(O)c3[nH]2)CC(F)(F)C1 587131487 KIJWVLGWKNHSDZ-UHFFFAOYSA-N 312.276 1.677 0 1 DDAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)N1CCOCC1 587651229 OWPCFOKQBVFQAS-UHFFFAOYSA-N 322.386 1.352 0 1 DDAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cccnc2[nH]1 587231755 PUTXVWAHAOKTNH-NEPJUHHUSA-N 302.378 1.994 0 1 DDAF COC(=O)Cn1cccc1[C@@H]1NCCc2nc3ccccn3c21 962991666 DWLYFPUZQBETLN-INIZCTEOSA-N 310.357 1.544 0 1 DDAF CCOC(=O)c1cnc(NCCc2cccc(F)c2)[nH]c1=O 143608015 OURDYUNPWOAQQW-UHFFFAOYSA-N 305.309 1.740 0 1 DDAF CC(=O)NC[C@@H]1CN(c2cccc(Br)c2)C(=O)O1 11524880 OXOSHXRPNAASAZ-LLVKDONJSA-N 313.151 1.910 0 1 DDAF Cc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1 13571934 WRNZHKUBWSDTRF-AYCBFJCHSA-N 322.364 1.693 0 1 DDAF NC(=O)C[S@](=O)C[C@H]1CNCC[C@@H]1c1ccc(Cl)cc1 13584902 HTNCAQKKLWFUAC-YZRASEIHSA-N 314.838 1.267 0 1 DDAF CC(=O)O[C@@H](/C=C(\C)C[C@@H]1C=C(C)C(=O)O1)CC1=CC(=O)OC1 14452699 YTQNOKOAXNFOOQ-HOKBCBGSSA-N 320.341 2.000 0 1 DDAF COC(=O)CC1(CNC(=O)OCc2ccccc2)OCCO1 1650914 LYRJAEACJSQUQF-UHFFFAOYSA-N 309.318 1.219 0 1 DDAF CC(C)(C)CN[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@@H]1O 2356302167 NKIDGXMOHVKJAG-RBSFLKMASA-N 324.396 1.320 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)NCCc1ccccc1 4101352 JRCKSICHGNOIBW-FSDCSDTHSA-N 324.380 1.152 0 1 DDAF O=C(NC[C@H]1CCCO1)c1nnc(Cc2ccc(F)cc2)o1 4928948 UAHVQYWSKWDQBF-GFCCVEGCSA-N 305.309 1.708 0 3 DDAF O=C1c2ccccc2[C@]2(O)NC(=S)N(c3ccccc3)[C@@]12O 6575369 OPMKYINTKHIAAH-HZPDHXFCSA-N 312.350 1.111 0 1 DDAF [O-][n+]1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)[n+]([O-])c2ccc(Cl)cc21 103068799 XBBFFBWELRPJPV-IQJOONFLSA-N 306.753 1.756 0 1 DDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 100230344 ZPUCINDJVBIVPJ-AJNGGQMLSA-N 303.358 1.868 0 1 DDAF biogenic,in-vitro Nc1nccc(-c2cc3c(n2CC(F)(F)F)CCNC3=O)n1 28970456 FZQGWLBZCBLLGD-UHFFFAOYSA-N 311.267 1.376 0 1 DDAF CC[C@H](O)[C@H]1CC=C[C@H]2CC(=O)NCCCNCCCCN21 2356471667 VCOSELLDCZPJEJ-XHSDSOJGSA-N 309.454 1.036 0 1 DDAF CCCNC(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1 2356661094 XYPLFMPLIUZULG-HUUCEWRRSA-N 303.406 1.464 0 1 DDAF O=C(O)CNCC(=O)Nc1c2c(nc3ccccc13)CCCC2 29245527 OTYCWLWEMIEHHG-UHFFFAOYSA-N 313.357 1.726 0 1 DDAF CCOC(=O)[C@]12C(=O)OCC=C1CO[C@H]2c1ccccc1F 71341396 NDXDNTGFQFEPJN-BBRMVZONSA-N 306.289 1.930 0 1 DDAF Nc1nc(-c2cccnc2)nc2c1nnn2C[C@H]1CCCCO1 84729745 LNQDYXWMZBRZTK-LLVKDONJSA-N 311.349 1.435 0 1 DDAF COC(=O)c1cc(-c2nc3nc(O)nc(O)c3cc2C)c[nH]1 587554704 JSNSKYYGHRQGOT-UHFFFAOYSA-N 300.274 1.526 0 1 DDAF Cc1nc2[nH]c(-c3cnc(N)nc3O)nc2cc1Br 587253490 KTFFHXFXKDTHJF-UHFFFAOYSA-N 321.138 1.774 0 1 DDAF N=c1[nH]cc2nc(CCC(=O)Nc3cccc(F)c3)nc-2[nH]1 587163260 OMWZZINLBSVVAP-UHFFFAOYSA-N 300.297 1.427 0 1 DDAF C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](O[C@@]3(C)O)[C@]2(C)C(=O)CC[C@H]12 13572730 DMYMNQPXICHRGS-YOYXEYDDSA-N 308.374 1.667 0 3 DDAF CC(C)(C)NC[C@H](O)COc1ccc(CS(C)(=O)=O)cc1 169316866 NAQCIAVIZKGUSY-ZDUSSCGKSA-N 315.435 1.359 0 1 DDAF O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 1196215 SBWQMIAVJWVRKE-ZQNQSHIBSA-N 311.337 1.489 0 1 DDAF CC(=O)O[C@H](C)CCC[C@](C)(O)[C@@]1(O)C=C[C@@](C)(O)CC1 2356322926 DKYBGLSJLWUJOV-DMRZNYOFSA-N 300.395 1.691 0 1 DDAF COc1ccc(-c2noc(C)c2C(=O)NCCOCCO)cc1 2480976 XMITZOKFNXYYDN-UHFFFAOYSA-N 320.345 1.397 0 1 DDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCC2CCCCC2)[C@H]1O 2356296716 NPYGOFCEVYXHRG-HMDCTGQHSA-N 321.421 1.387 0 1 DDAF C[C@H](NS(C)(=O)=O)[C@H](c1cccs1)N1CCOCC1 23181782 CCERMTRUYGEXEB-CMPLNLGQSA-N 304.437 1.059 0 1 DDAF CC(C)C(=O)N1C[C@H]2COCCN2C2(CN(CC(C)(C)C)C2)C1 2356531566 DNOKYCRJPKRIMX-HNNXBMFYSA-N 323.481 1.286 0 1 DDAF Cn1cnc([C@]2(O)C[C@H]3C(=O)CC[C@H](O)N2c2ccccc23)c1 2356567051 FMVLFEYQBDJKSY-OAUYIBNBSA-N 313.357 1.240 0 1 DDAF O=C(/C=C/C=C/c1ccc2c(c1)OCCO2)N1CCOCC1 34372125 NMISLTJSTFWFEL-ZPUQHVIOSA-N 301.342 1.886 0 1 DDAF COc1ccc(Oc2c(Cl)cnn(CC(=O)O)c2=O)cc1 73369970 MUKHQLMXRYBHJI-UHFFFAOYSA-N 310.693 1.782 0 1 DDAF O=C(NC1CCCCC1)N1CCC[C@@H]1c1nnc2n1CCNC2 71985250 HMVSSQGGPUUQBD-CYBMUJFWSA-N 318.425 1.561 0 1 DDAF O=C1c2cc3c(cc2O[C@@H]2CCCN12)O[C@@H]1CCCN1C3=O 72170654 KSFVJVKMEYACHW-ZIAGYGMSSA-N 300.314 1.596 0 1 DDAF Cc1cnc(N2CCC(C(N)=O)CC2)nc1NCCC(C)C 82203193 FWRVBDZKVWUYAA-UHFFFAOYSA-N 305.426 1.945 0 1 DDAF COc1ccc(Cn2nnc3ncc(-c4cnn(C)c4)nc32)cc1 95555809 ONQWNZBTZPQULG-UHFFFAOYSA-N 321.344 1.679 0 1 DDAF O=C(NCCN1CCOCC1)Nc1ccc2nnsc2c1 95583237 QJEGCMDTWMZGLV-UHFFFAOYSA-N 307.379 1.145 0 1 DDAF C/C=C/O[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@H]21 254200566 RSCYQPRGEVQBEZ-NAKCJFIXSA-N 300.351 1.933 0 1 DDAF CCCc1c(O)ccc2c1O[C@@](C)(CN(C)CCO)CC2=O 587471043 YCEGYDJQVMPOGO-QGZVFWFLSA-N 307.390 1.993 0 1 DDAF Cc1c(-c2nc3c(O)nc(O)nc3[nH]2)oc2c1[C@@H](O)CCC2 586903113 HBWKTHHUUQGOFX-LURJTMIESA-N 302.290 1.702 0 1 DDAF CCCCCC[C@H]([C@H](C)O)n1cnc(C(=O)NC[C@@H](C)O)c1 13821024 NWOHPQOUERSWTF-VNHYZAJKSA-N 311.426 1.886 0 1 DDAF O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCC[C@H](O)C1 169348449 CNBIIBHUFCCWIE-XDYDUSDXSA-N 301.342 1.968 0 1 DDAF Cc1ccc(CCNS(=O)(=O)c2c(C)nn(C)c2C)cc1 429353 FFJXMUYUBDKVRP-UHFFFAOYSA-N 307.419 1.866 0 1 DDAF CC[C@@H](O)CNC(=O)[C@@]1(C)CON=C1c1ccc(N(C)C)cc1 769429 DCHGLQFBEXWMPR-PBHICJAKSA-N 319.405 1.380 0 1 DDAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@](C)(O)[C@H]2C(=O)O 2356474884 HEAXEMQGICTZSM-GGAVWKJXSA-N 300.351 1.100 0 1 DDAF NC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)co1 4176236 DSFBMNTVWVNPGO-UHFFFAOYSA-N 300.723 1.833 0 1 DDAF Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@H]1CCOC1 117702508 ARFCUVDLQBVUCQ-JTQLQIEISA-N 312.333 1.034 0 1 DDAF CC=C1CN2[C@H]3C[C@]4(C(=O)N(C)c5ccccc54)[C@H]2C[C@H]1[C@@H]3CO 2356489295 RCIQQZVEOPKKID-CSAOODRFSA-N 324.424 1.932 0 1 DDAF CC[C@@H]1Cn2c(c(NC(=O)C3CC3)c(=O)n(C(C)C)c2=O)N1 82208364 KJXBXOZIVIDLQS-SNVBAGLBSA-N 306.366 1.144 0 1 DDAF CCOC(=O)[C@@H]1CC(C(=O)c2cc(OC)ccc2N)=NN1C 40829081 CZXKKQVICPFKHG-ZDUSSCGKSA-N 305.334 1.083 0 1 DDAF COc1cc2c3c4c1O[C@]1(O)C[C@@]4(CC[C@H]3NCC2)CC[C@H]1O 238744121 DBDLNZARDYUQJD-CAHUOCRHSA-N 317.385 1.539 0 1 DDAF CCOC(=O)[C@H]1CCOC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587410912 HFAVLEQKENDBHU-SJKOYZFVSA-N 319.357 1.881 0 1 DDAF N[C@@H](CP(=O)(O)O)c1nc2ccc(Br)cc2[nH]1 586922844 LRNUQRPWDPKPOD-LURJTMIESA-N 320.083 1.503 0 1 DDAF COC(=O)c1cccc2c1Cc1cc3c(O)nc(O)nc3nc1-2 587558503 ACUZCGVIMDSCCK-UHFFFAOYSA-N 309.281 1.794 0 1 DDAF CC[C@@]1(C(N)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581614 WQJRVOXRCKLCSX-SUMWQHHRSA-N 313.309 1.988 0 1 DDAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(CN3CCOCC3)cc2[nH]1 587236172 UCSLMOIHGSHCHA-CHWSQXEVSA-N 314.389 1.245 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2cc(OC)c3c(nnn3C)c21 1857570092 VIJXBZSLEHZMSU-UHFFFAOYSA-N 302.290 1.010 0 1 DDAF NC(=S)NNc1ncnc2c1cnn2-c1ccc(Cl)cc1 1857610823 DSHQBZKBVCOCJM-UHFFFAOYSA-N 319.781 1.629 0 1 DDAF O=S(=O)(c1ccccc1)c1c(-c2ccccc2)no[n+]1[O-] 5966 FQYDHXKSMBPNIX-UHFFFAOYSA-N 302.311 1.808 0 1 DDAF CCNC(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccc(OC)cc1 2356294062 DGNBUUSAQBMSAY-GJZGRUSLSA-N 319.405 1.083 0 1 DDAF CCNC(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1ccc(OC)cc1 2356294063 DGNBUUSAQBMSAY-HUUCEWRRSA-N 319.405 1.083 0 1 DDAF CC1=[N+]2C=C(C(=O)NC[C@@H](c3ccco3)N(C)C)N=C2C=CC1 100579293 JXBISIPLXDIEEN-AWEZNQCLSA-O 313.381 1.685 0 1 DDAF COc1c2c(cc3oc(C(=O)O)cc(=O)c13)O[C@H](C(C)(C)O)C2 59586397 YJHFCJWBLAJYRN-LBPRGKRZSA-N 320.297 1.574 0 1 DDAF biogenic,in-vitro Cc1cccc(/C=c2/s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)c1 100490718 YCOUMGBLPYNIFQ-IJYCUAFPSA-N 301.411 1.969 0 1 DDAF CC(C)[C@@H](N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O 27740080 TZMPMORBGNAGGL-JKSUJKDBSA-N 314.385 1.935 0 1 DDAF CC1CCN(C(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)CC1 195344403 UAFUHRNSFDJSIU-VDERGJSUSA-N 316.401 1.442 0 1 DDAF COC[C@@H]1CN(C)C(=O)[C@@H]2CCN(Cc3ccco3)CC[C@H]12 96092361 IIJUZYIHLJDESY-NUEKZKHPSA-N 306.406 1.842 0 1 DDAF CC(C)[C@@H]1CC[C@](O)(CCl)[C@H]2C(=O)OCC(C(=O)O)=C[C@@H]12 257386500 BJGUEPXNQKBVBW-OHTBPHCPSA-N 316.781 1.823 0 1 DDAF Cc1ccnc2[nH]c([C@@H](CC(N)=O)NC(=O)CC(C)C)nc12 587204925 UXVANOUDFXIYBL-SNVBAGLBSA-N 303.366 1.345 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cnccc2[nH]1 587229515 BJEFXTBUFCXMMH-NWDGAFQWSA-N 302.378 1.994 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2c(Cl)ncnc2[nH]1 587205013 WPVMQSDJWTYHLV-SSDOTTSWSA-N 324.772 1.085 0 1 DDAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1cnnn1C 963637491 SMVQPVGSPDSSBS-QLJPJBMISA-N 302.378 1.630 0 1 DDAF O=C(O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2 13427294 CECJSNLAQXUWRR-UZGDPCLZSA-N 317.297 1.051 0 1 DDAF CN1C(=O)[C@H](Cc2ccccc2)NC(=O)/C1=C\c1ccc(O)cc1 209824930 GNSVVPUGXHFCMA-WLSWZUKCSA-N 322.364 1.933 0 1 DDAF Cn1c(SCCCN2CCNCC2)nnc1-c1ccccc1 1857619250 XJKRLEJMJPXVGM-UHFFFAOYSA-N 317.462 1.870 0 1 DDAF CO[C@@H]1c2c(O)cc(C)c(O)c2C(=O)[C@@H]2C[C@H](O)C[C@@H](O)[C@@H]12 2356335072 SLTQXDDQAOXVOE-WJKGKNAKSA-N 308.330 1.038 0 1 DDAF O=C(NC[C@@H]1OC[C@H](NCc2cccs2)[C@@H]1O)C1CCCC1 2356288034 UQYSVUMNDUZATM-KKUMJFAQSA-N 324.446 1.272 0 1 DDAF CC(=O)O[C@@](C)(Cc1cc(=O)[nH]c(=O)[nH]1)Cc1ccccc1F 28655596 TZQVHZAXINZVSD-MRXNPFEDSA-N 320.320 1.309 0 1 DDAF COC(=O)CCCc1ccc(OC[C@@H](O)CNC(C)C)cc1 29210076 PREDKHPXTWSQOY-HNNXBMFYSA-N 309.406 1.920 0 1 DDAF C[C@@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CCN2C1=O 26144182 HLCNGQUVATVPOP-ZYHUDNBSSA-N 312.366 1.067 0 1 DDAF CC(C)NC1=NS(=O)(=O)c2ccc(Br)cc2N1 82149593 ZYLQEDAWLNESON-UHFFFAOYSA-N 318.196 1.917 0 1 DDAF O=C1CCCCn2nncc2COC[C@@H](Cc2ccccc2)N1 95663805 YMGRAOGUIGVMMS-OAHLLOKOSA-N 314.389 1.706 0 1 DDAF O[C@@]12[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6[C@@H]([C@H]53)N2Cc1ccc2c(c1)OCO2 254085962 AVNYJOIRGGOFFW-DUXKVDFASA-N 309.365 1.676 0 1 DDAF N[C@@H](c1nc2ccc(CN3CCOCC3)cc2[nH]1)C1COC1 587257153 WRUMFKYOSSCTKU-OAHLLOKOSA-N 302.378 1.041 0 1 DDAF Cc1cnc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cn1 587651739 DSILZVNSUPNDMM-UHFFFAOYSA-N 300.705 1.837 0 1 DDAF CCOC(=O)[C@@H](F)[C@@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587368430 PNJRPOIPWJFRMN-KCJUWKMLSA-N 321.308 1.442 0 1 DDAF COc1ccccc1[C@@]1(CN)NCCc2c1c(C(C)C)nn2C 962921313 SQWJASUTRMEFLM-GOSISDBHSA-N 314.433 1.900 0 1 DDAF COCCNC(=O)c1ccc(Oc2cc(CN)ccn2)cc1 1772609360 HOUYIBMMOZYANR-UHFFFAOYSA-N 301.346 1.709 0 1 DDAF CN1CCN(C(=O)c2nc3cc(C(F)(F)F)ccc3[nH]2)CC1 13678215 RURXHJWOGXWBLU-UHFFFAOYSA-N 312.295 1.969 0 1 DDAF CCOC(=O)c1ccc2c(c1)[n+](=O)c(C(=O)OC)c(C)n2O 203387349 PYMKTMYSAOKDGB-UHFFFAOYSA-N 307.282 1.065 0 1 DDAF N#CN1C[C@H]2CCN(C(=O)N3CC(Oc4ccccc4)C3)[C@H]2C1 1857586393 VDYFFYRCVQDLHN-CJNGLKHVSA-N 312.373 1.357 0 1 DDAF Cn1cc(NC(=O)c2cccc(-c3cccnc3)n2)c(C(N)=O)n1 1857587357 FJMVYHHPVDCVOC-UHFFFAOYSA-N 322.328 1.228 0 1 DDAF O=c1[nH]c2ccc(N3CCC[C@H]3CO)nc2nc1-c1ccccc1 233349 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318.400 1.559 0 3 DDAF NC1CCN(C(=O)c2ccc3c(c2)[nH]c(=O)c2cccn23)CC1 63540332 BJBWRYSCFKGCEC-UHFFFAOYSA-N 310.357 1.344 0 1 DDAF CC(=O)Nc1ccc(-c2csc(NC(=O)C(N)=O)n2)cc1 40503874 WHLLPFDSNLPQGA-UHFFFAOYSA-N 304.331 1.192 0 1 DDAF Oc1nc(O)c2cc3c(nc2n1)CC[C@@](O)(c1ccccc1)C3 587560327 FYJGHJSNVRHYDD-KRWDZBQOSA-N 309.325 1.813 0 1 DDAF NCc1cccc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1 587247134 WIOMGRRXMKEULX-UHFFFAOYSA-N 303.343 1.935 0 1 DDAF Cc1cccc(NC(=O)Cc2ccc3c(O)nc(O)nc3n2)n1 587556148 UWNKEUOHTBPQQS-UHFFFAOYSA-N 311.301 1.321 0 1 DDAF Oc1cccc(N=c2[nH]c(N3CCOCC3)nc3[nH]cnc23)c1 1857543216 HJIBWTGYUXDXET-UHFFFAOYSA-N 312.333 1.061 0 1 DDAF Cc1cc(C(=O)N2CCOC[C@@H](Oc3cccnc3)C2)n(C)n1 2356287242 FPOKUNULLKDMRV-AWEZNQCLSA-N 316.361 1.044 0 1 DDAF O=C1NCC(c2cc(OCc3ccc(F)cc3)ncn2)=C1O 28649603 UUDUGSODSHTEPN-UHFFFAOYSA-N 301.277 1.594 0 1 DDAF O[C@H]1CC[C@@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1 113907180 KFIDJSXUJCJHQB-HAQNSBGRSA-N 310.361 1.926 0 1 DDAF O=C(O)CCN[P@@](=O)(O)CNC(=O)OCc1ccccc1 29408869 NYFAKWWCGMSUEX-UHFFFAOYSA-N 316.250 1.120 0 1 DDAF CC(C)NC(=O)N1C[C@H]2C[C@H]1C(=O)N(C)c1ccccc1O2 2356580911 DWMDUGPEGYZPNN-YPMHNXCESA-N 303.362 1.603 0 1 DDAF CC=C1C[C@@H]2[C@H](OC)Nc3cc(O)c(OC)cc3C(=O)N2C1 2356625648 UQVNRKBFAXNOGA-DOMZBBRYSA-N 304.346 1.960 0 1 DDAF C[Si](C)(C)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1 170182827 AZIZDXJGHAGKNH-UHFFFAOYSA-N 321.434 1.505 0 1 DDAF C[C@]1(C(=O)O)CS[C@@H]([C@@H]2CSC(c3ccccc3O)=N2)N1 2356820055 FHSNJSGPSZOMPX-DUFXMDAXSA-N 324.427 1.760 0 1 DDAF Oc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1 33996286 CBDXXUZXRDBOGH-UHFFFAOYSA-N 309.373 1.986 0 1 DDAF in-vivo C/C=C/CN1CC[C@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1 40563916 UFOFQVVHLQILDI-KTBRJVSMSA-N 315.461 1.820 0 1 DDAF O=C(c1c[nH]c(=O)cn1)N(Cc1cccs1)C[C@H]1CCCO1 96910486 LPYKQTPRHNPVSM-LLVKDONJSA-N 319.386 1.653 0 1 DDAF CC(C)(CC(=O)O)Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587955232 ITESITIKKLMPPY-UHFFFAOYSA-N 312.347 1.853 0 1 DDAF c1cc2nc(CC3OCCO3)[nH]c2cc1CN1CCOCC1 586906930 BKYFQYBWXICBNO-UHFFFAOYSA-N 303.362 1.311 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3CNC(=O)C[C@H]3C1)O2 587402535 YYDYRMQFYVJYQI-RVPKQNPDSA-N 300.358 1.827 0 1 DDAF O=c1cc/c(=N\Nc2ccccc2)c(=O)/c1=N/Nc1ccccc1 17860689 NDLIECNOSIXXSC-NDDVQLSCSA-N 318.336 1.138 0 3 DDAF O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1nccs1 3628167 NLFLVZUKOLZUEG-FIRGSJFUSA-N 318.358 1.029 0 1 DDAF Cc1csc2nc(CNC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cn12 4033761 JNWQGDIZBYYIHC-RYUDHWBXSA-N 319.386 1.987 0 3 DDAF CCCNC(=O)[C@@H](CC)n1ncn2c(cc3occc32)c1=O 6807549 PAPUTJLJYQLMFR-SNVBAGLBSA-N 302.334 1.720 0 1 DDAF Cc1cc(S(C)(=O)=O)ccc1C(=O)[C@@H]1C(=O)C[C@H]2C[C@H]2C1=O 103273279 JOHHGTSBPZEHQQ-IUPBHXKESA-N 320.366 1.375 0 1 DDAF Cc1n2c(c[n+]1C)C(c1ccc(NS(C)(=O)=O)cc1)=CCC2 26395025 WYKPJVXLIOHRNK-UHFFFAOYSA-N 318.422 1.828 0 1 DDAF CCCCN1C(=O)c2ccccc2[C@]2(CC(O)=NC2=O)C1=O 26169271 FKOXIVFAAQUPDN-INIZCTEOSA-N 300.314 1.594 0 1 DDAF CN(C)c1ccc2c(=O)c(C(=O)NCc3ccccc3)c[nH]c2n1 28525974 ZPFVOJKWFWIWKI-UHFFFAOYSA-N 322.368 1.919 0 1 DDAF CCOP(=O)(/C=C/Cn1cc(F)c(=O)[nH]c1=O)OCC 66103849 OFPXUILNPYCWIG-FNORWQNLSA-N 306.230 1.456 0 1 DDAF COc1cccc2c1[C@](O)(C(=O)O)[C@@H]1[C@H]2CCC[C@]1(C)C(=O)O 2356609118 OPKCDCNQUXOATL-VYQVILLPSA-N 320.341 1.956 0 1 DDAF Cc1noc2ncn(CC(=O)N(C)c3ccc(F)cc3)c(=O)c12 21647649 WVTYTANPJWFNQO-UHFFFAOYSA-N 316.292 1.495 0 1 DDAF C[C@H]1C[C@@H](C)C[C@@H]2[C@H](O)[C@H](O)[C@H](C)[C@](O)(C=CC=CC(=O)O)[C@H]12 2356761167 NAXMPIYZDKZMMN-GKQCCPEOSA-N 324.417 1.584 0 1 DDAF COc1cc(O)c2c(c1O)O[C@@H](c1ccccc1)[C@@H](O)C2=O 14728428 FKUVVMRZLSYJPP-GJZGRUSLSA-N 302.282 1.784 0 1 DDAF biogenic Nc1nc(N2CCNCC2)c2oc3ccc(F)c(F)c3c2n1 73158754 GXNAJFBUXXBNDF-UHFFFAOYSA-N 305.288 1.646 0 1 DDAF O=C(NCCc1cccnc1)C1=CCC[C@H]1C(=O)N1CCCC1 40576886 GQAKBVKAWJGHDD-MRXNPFEDSA-N 313.401 1.699 0 1 DDAF COC(=O)C1=C(N(C)C)[C@H]2c3ccccc3S[C@]12C(=O)OC 40822462 OCBBTYWXJVSJMJ-BZNIZROVSA-N 319.382 1.790 0 1 DDAF O=C(NCc1ccccc1)c1nc(-c2cnccn2)nc(O)c1O 84704502 UELFGZXFHREMPM-UHFFFAOYSA-N 323.312 1.275 0 1 DDAF CC[C@H]1Cn2c(c(NCCC(C)C)c(=O)n(CCOC)c2=O)N1 82207743 CFCHUSNCUOMOHO-LBPRGKRZSA-N 324.425 1.319 0 1 DDAF NC(=O)c1n[nH]nc1-n1nnc2cc(-c3ccccc3)ccc21 40933715 QWYRJKKVNVPOHX-UHFFFAOYSA-N 305.301 1.305 0 1 DDAF CN1CCC2=C[C@@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@H]3[C@H]21)OCO5 82230078 DGQPIOQRPAGNGB-MEYUZBJRSA-N 315.325 1.043 0 1 DDAF O=C1NC(=O)[C@H](c2cccc(OC(F)(F)F)c2)N2CCC[C@@H]12 299841291 ZABMKQPLLDGOQE-QWRGUYRKSA-N 314.263 1.747 0 1 DDAF CCN1C[C@H](COC(C)(C)C)Oc2ccncc2S1(=O)=O 299852558 UQNOYMJJHKGMQS-LLVKDONJSA-N 314.407 1.668 0 1 DDAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(OCCN(C)C)cc2[nH]1 587233824 AWFFIPDREXLPCS-NEPJUHHUSA-N 302.378 1.353 0 1 DDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CO)C(=O)O 587612456 VWQWLHZFVAWALR-WBMJQRKESA-N 316.265 1.170 0 1 DDAF COCC[C@@]1(CC(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587398826 FKAGRAHWBVNAKH-INIZCTEOSA-N 307.346 1.881 0 1 DDAF COc1cc2c3c(c1)O[C@@](C)(c1cc(CO)on1)[C@@H](C2)C3=O 587436369 OVEJGWWWLIONTM-MEDUHNTESA-N 301.298 1.838 0 1 DDAF CC(C)(C)c1ccc2nc(CNCCNCC(=O)O)[nH]c2c1 587228914 JPAPPPLYRWNMOD-UHFFFAOYSA-N 304.394 1.624 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCCC(=O)O)(C(=O)O)O2 587408933 RKGBBVMCXBTKED-HNNXBMFYSA-N 307.302 1.621 0 1 DDAF CS(=O)(=O)Nc1cccc([C@H]2NCCc3ccc(O)cc32)c1 963343881 YGTICECFRUMXNS-MRXNPFEDSA-N 318.398 1.999 0 1 DDAF O=c1oc2ccccc2c2nn(S(=O)(=O)C(F)(F)F)cc12 1857573714 XAPYMQHFZIAVGT-UHFFFAOYSA-N 318.232 1.840 0 1 DDAF O=C1NS(=O)(=O)C[C@@]12c1ccccc1-c1ccc(F)cc12 13446533 MUEWFGRQTIPXOU-HNNXBMFYSA-N 303.314 1.552 0 1 DDAF O[C@@]1(c2ccccc2)C2CCN(CC2)[C@@H]1CN1CCOCC1 19365496 CCYXXYJAWASQPU-MSOLQXFVSA-N 302.418 1.301 0 1 DDAF CCOC(=O)[C@@H]1C(=O)N[C@@]23CCC[C@@H]2[C@@H]1c1ccccc1O3 169295745 LTBOSOCGPQIKMW-LRCAOYNASA-N 301.342 1.968 0 1 DDAF OC[C@@H]1C[C@H](F)[C@H](n2cnc3c(Br)ncnc32)O1 6585374 MHMLXMMURQWKKT-JFWOZONXSA-N 317.118 1.207 0 1 DDAF CC(C)(C)CN[C@@H]1CO[C@H](CNC(=O)c2cccs2)[C@@H]1O 2356301981 JFERHNJJWXQHKE-NQBHXWOUSA-N 312.435 1.242 0 1 DDAF CCOC(=O)CN1C(=O)S[C@@H](Cc2cccc(N)c2)C1=O 103294040 CKYVCANPTUNTOU-NSHDSACASA-N 308.359 1.438 0 1 DDAF C[C@H]1CC[C@@H]2[C@@]3(C)C[C@@]45C[C@@]12O[C@@]4(O3)[C@@]1(O)CO[C@@H](C1)C5=O 2356325375 OMYJHQHPTYBHRZ-ULJCFTDPSA-N 306.358 1.170 0 1 DDAF COc1cc2c(cc1O)CCN1C=c3c4c(ccc3=C[C@H]21)OCO4 2356330447 KBABSSONMXATFC-OAHLLOKOSA-N 323.348 1.261 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)C=CC=C(CO)[C@H]2CC(C)(C)[C@]12O 2356720818 KVKXBJRFFOSVQZ-MUIFIZLQSA-N 310.390 1.325 0 1 DDAF N=C1NCCN1CCCC[C@H]1CNC(=N)N1CC1CCCCC1 299858859 HDXKWDSZYKUPEO-HNNXBMFYSA-N 320.485 1.786 0 1 DDAF NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(F)cc2)cc1 299828387 JGUIZDSDTXOOHV-UHFFFAOYSA-N 319.361 1.740 0 1 DDAF COC(=O)CC[C@H](N)c1nc2cc(OC)c(C(=O)OC)cc2[nH]1 587260534 YPMZENMEZDPATO-VIFPVBQESA-N 321.333 1.311 0 1 DDAF COc1cncc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c12 587259981 LHZHNLCBPVKFOZ-NSHDSACASA-N 311.345 1.308 0 1 DDAF O=C(O)[C@H](O)[C@@H](O)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586886297 FIHQOPQJZIJSCE-HTQZYQBOSA-N 324.642 1.714 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccn1S(C)(=O)=O)O2 587409587 MSZHMAZGWMVYMZ-AWEZNQCLSA-N 320.370 1.893 0 1 DDAF O=C(N[C@@H]1CC(=O)N(CC2CCCCC2)C1)c1csnn1 15064209 RUJPKKCUHVCRQX-LLVKDONJSA-N 308.407 1.449 0 1 DDAF CC(=O)O[C@@H]1CC[C@@H]2C(=O)O[C@@H]3C4=C(C)C(=O)O[C@@H]4C[C@H]1[C@]23C 2356388719 ORKJJZQJJLZNFN-TUZHZMJVSA-N 320.341 1.522 0 1 DDAF O=c1cc(N2CCNCC2)nc2oc3ccc(Cl)cc3n12 28651105 CMMFTVPCOXLPTQ-UHFFFAOYSA-N 304.737 1.504 0 1 DDAF CCOC(=O)c1cnc(CCN)c2cc(OC)c(OC)cc12 29321143 RSWPFEOICKANLA-UHFFFAOYSA-N 304.346 1.930 0 1 DDAF CC(C)c1nnc2sc(C[C@@H]3CN(C(C)C)CCO3)nn12 71439881 NCDBNCLNMIUJEO-LLVKDONJSA-N 309.439 1.961 0 1 DDAF CC(C)n1c(=O)n(C(=O)NCC2CCNCC2)c2ccccc21 42922480 RUWYCMFBGAONRV-UHFFFAOYSA-N 316.405 1.941 0 1 DDAF COc1ccc(N2C[C@@H](Cn3sccc3=O)OC2=O)cc1 45245956 PKPVPRBPKSCUGI-LBPRGKRZSA-N 306.343 1.944 0 1 DDAF O=C(O)Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3 84619150 HQMJSFZZFYITQG-UHFFFAOYSA-N 319.317 1.681 0 1 DDAF N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc1 98208082 MFJJEJUIPHIACN-RDJZCZTQSA-N 314.385 1.548 0 1 DDAF in-vitro Nc1nc(O)c2nc(C[C@H](N)c3ccccc3Cl)[nH]c2n1 587059252 MOOLUDAGUHZKIK-QMMMGPOBSA-N 304.741 1.537 0 1 DDAF COc1ncc(F)cc1-c1nc2cc(-n3cnnn3)ccc2[nH]1 587176427 TWRGTEHGICMJKV-UHFFFAOYSA-N 311.280 1.748 0 1 DDAF CC(=O)[C@H]1[C@H](c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)F 1406569 QVYBUVOFNKNWNZ-JBLDHEPKSA-N 302.252 1.497 0 1 DDAF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)n1n[n+]([O-])c2ncccc21 141705945 VVHQTMAVBQRNPP-VMPITWQZSA-N 311.257 1.327 0 1 DDAF Cn1c(=O)c2c(nc(CCCc3ccccc3)n2C)n(C)c1=O 169699057 LEXFBMNUPCZTTO-UHFFFAOYSA-N 312.373 1.146 0 1 DDAF N=c1[nH]cc(N2CCN(c3ccccc3Cl)CC2)c(=N)[nH]1 1857563233 NNIGIVZLOKIULW-UHFFFAOYSA-N 304.785 1.282 0 1 DDAF CC1=CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCCCN)[C@@H]2CC1 253916921 ADTWBDBDUZIHCD-IQWQSGHPSA-N 322.449 1.760 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@H]1O)c1ccccc1 2356300441 WRGJXQHJQPDYSG-IXDOHACOSA-N 318.417 1.467 0 1 DDAF COCCN1C(=O)c2ccccc2[C@H]1C(=O)NC[C@H]1CCCO1 4903264 YFJLZDAZLONBSW-DOMZBBRYSA-N 318.373 1.125 0 1 DDAF CCOC(=O)c1cnc2nc(NCc3ccccc3)nn2c1O 6656166 YCDFLVONOYVIPS-UHFFFAOYSA-N 313.317 1.619 0 1 DDAF COC(=O)c1sccc1NC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 101704145 WGGDZVMAHDSLOT-OYBPUVFXSA-N 321.354 1.996 0 1 DDAF O=C1NC(=O)C(Cc2ccccc2OCc2ccccc2)C(=O)N1 100830267 OTOBSWXRTLRDRD-UHFFFAOYSA-N 324.336 1.790 0 1 DDAF CC[C@H]1[C@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O 100201629 HIOAYNMZFIHQNS-GJYLOKMXSA-N 312.413 1.530 0 1 DDAF in-vitro N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N1CCC[C@@H]1C(=O)O 27646642 MMBUAIXQUYZHKE-GXTWGEPZSA-N 301.346 1.113 0 1 DDAF CC(C)c1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NC2CCC2)n1 2356414138 POCNCXDTSVABIS-HZMVEIRTSA-N 319.449 1.643 0 1 DDAF CC(C)N[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(C(C)(C)C)n1 2356559198 ZYGJKUDSWYNBQG-QXSJWSMHSA-N 321.465 1.673 0 1 DDAF N[C@H](Cc1c(CCC(=O)O)ccc(Cl)c1Cl)C(=O)O 72122749 KGGHYBSRORSCJB-SECBINFHSA-N 306.145 1.965 0 1 DDAF CSCCc1nc2nc(N3CCOCC3)ccc2[nH]c1=O 82232159 DZBWZMWBUIGILF-UHFFFAOYSA-N 306.391 1.060 0 1 DDAF OC[C@@H]1CN2CCN(c3ccccn3)C[C@@H]2[C@H]1c1ccccc1 299852254 PMEFFIGJBSPLJE-SCTDSRPQSA-N 309.413 1.978 0 1 DDAF N=C1N[C@@H]2CC[C@H](NC(=O)c3ccc(F)cn3)C[C@@H]2CS1 473131795 PDBMBHJMZZEVFL-DVVUODLYSA-N 308.382 1.759 0 1 DDAF CCn1cc([C@]2(C(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cn1 587389688 CFRKKOJQHPQLGS-INIZCTEOSA-N 315.329 1.739 0 1 DDAF COc1ncc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)cn1 962923771 JXGMEDNGXIFZSF-HNNXBMFYSA-N 312.373 1.422 0 1 DDAF CCOC(=O)C1=NO[C@H](c2ccc(N3CCNCC3)cc2)C1 40405337 IZHRLYSFXSHTCC-HNNXBMFYSA-N 303.362 1.477 0 1 DDAF COc1c2c([n+](C)c3c(OC)cccc13)O[C@@H](C(C)(C)O)C2 4098821 OQZCPLGYHZLFBM-CYBMUJFWSA-N 304.366 1.756 0 1 DDAF biogenic,in-vitro COCCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](C(C)C)N2 6785301 CJVSIUZULSSMKT-AWEZNQCLSA-N 305.378 1.842 0 1 DDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCCC(C)(C)C)n1 2356675527 YXZYYOQHRRWAFQ-YLFCFFPRSA-N 321.465 1.711 0 1 DDAF COc1ccc(CN2C(=O)CO[C@@H]3CN(CC4CC4)C[C@@H]32)cc1 503862926 HWIJCQSLIOVNGZ-DLBZAZTESA-N 316.401 1.517 0 1 DDAF biogenic CNc1nc(N2CCC(O)CC2)nc2cc(OC)c(OC)cc12 82136555 GEDQUJIJFKPAHZ-UHFFFAOYSA-N 318.377 1.650 0 1 DDAF CCCNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O 43078344 QSZAZVOJUQYEGO-UHFFFAOYSA-N 313.357 1.627 0 1 DDAF Nc1nc2c(c(N3CCNCC3)n1)CCC[C@@H]2c1ccccc1 49537198 LUZQAKHWJIHCHV-CQSZACIVSA-N 309.417 1.937 0 1 DDAF CC(C)NC(=O)[C@@]1(C)CSCC(=O)N1CCCn1ccnc1 199233398 QGFLMDFGWWFVNC-OAHLLOKOSA-N 324.450 1.132 0 3 DDAF CN1CCO[C@@H](COc2ccc(CN3CCOCC3)cc2)C1 40829319 NVSNIJXGSXXZLS-QGZVFWFLSA-N 306.406 1.228 0 1 DDAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@H]3[C@H]5[C@@H]4[C@H]31)N2Cc1ccc2c(c1)OCO2 254085968 AVNYJOIRGGOFFW-WKFXDGJGSA-N 309.365 1.676 0 1 DDAF CS(=O)(=O)N1C[C@@]2(CCN(C3COC3)C2)Cc2ccccc21 299850678 CQVTUNAOTGAHDS-INIZCTEOSA-N 322.430 1.100 0 1 DDAF CC1(C)O[C@H]2O[C@@H]3CO[C@H](c4ccc(C=O)cc4)O[C@@H]3[C@H]2O1 653866758 RDQZGMBHSLXPKT-QKGCVVFFSA-N 306.314 1.790 0 1 DDAF O=C(O)[C@H]1C[C@@H](C(=O)O)[C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]12 653794116 RRLTVWOEEXWMRC-BTQIBKBOSA-N 309.705 1.864 0 1 DDAF CCOC(=O)c1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2c1 587044578 ZEBYGVVTWMUOGT-NSHDSACASA-N 305.359 1.644 0 1 DDAF COc1cc2c3c(c1)O[C@H](c1c[nH]nc1C(=O)O)[C@@H](C2)C3=O 587440613 PDNPNPGWRPQJIS-RTHLEPHNSA-N 300.270 1.605 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@H](C(=O)O)NC[C@@H]31)O2 587399901 KUYYDMQDKPLLAX-HQCRVGEVSA-N 316.357 1.364 0 1 DDAF COC(=O)CC[C@H](N)c1nc2ccnc(Br)c2[nH]1 587258593 OSFBQCKTQHPAKX-LURJTMIESA-N 313.155 1.673 0 1 DDAF NS(=O)(=O)c1cccc(NC(=O)c2ccc3[nH]cnc3c2)c1 13132775 WMJPWAUIOQCZEM-UHFFFAOYSA-N 316.342 1.463 0 3 DDAF O=C(O)c1cccc(OCCn2cnc3c2NC=NC[C@@H]3O)c1 13807544 QTLYKVYIGUSASN-LBPRGKRZSA-N 316.317 1.148 0 1 DDAF Nc1nc2c(c(=O)[nH]1)-c1cc(Br)c(N)cc1CC2 13832464 DHEAPMKIXZVNIP-UHFFFAOYSA-N 307.151 1.462 0 1 DDAF CCC(=O)N1CC[C@]1(C)C(=O)NCc1ccc2c(c1)OCO2 1857609642 AKSDXWFILSFYPC-MRXNPFEDSA-N 304.346 1.433 0 1 DDAF CCOc1ccccc1NC(=O)NC(=O)N(C)S(C)(=O)=O 4031959 YSIVKVFWONLLSN-UHFFFAOYSA-N 315.351 1.218 0 3 DDAF Cc1nc2n(n1)-c1nnc(CCCC(=O)O)n1-c1ccccc1-2 6738961 NDKLOZGCLWQXNH-UHFFFAOYSA-N 310.317 1.544 0 1 DDAF COCCOc1ccc2c(=O)nc(N3CCOCC3)oc2c1 28713164 VWETWIGYEDJGEQ-UHFFFAOYSA-N 306.318 1.050 0 1 DDAF O=C(O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 60271618 SBWQMIAVJWVRKE-XLWJZTARSA-N 311.337 1.489 0 1 DDAF CC(C)=CCOc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1 49803345 AXMMCRJTLNEZST-NWDGAFQWSA-N 304.350 1.841 0 1 DDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(N)cc2)C[C@H]2CC[C@@H]1N2C 89615188 VGZIPEKHHWAZOW-CBBWQLFWSA-N 318.373 1.450 0 1 DDAF CNC[C@H]1Oc2ccc(NC(C)=O)cc2CC(=O)N(C)C[C@@H]1C 95662709 QQFDZBLIANAUIC-MEDUHNTESA-N 319.405 1.262 0 1 DDAF CCCNC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)[C@@H]1CNC(C)=O 95895298 ZTAAKBLSOSODMQ-JYJNAYRXSA-N 319.405 1.071 0 1 DDAF Cc1c(F)ccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c12 586921380 HJYBWHXPRKDXKL-UHFFFAOYSA-N 322.365 1.859 0 1 DDAF O=C(CCc1ccccc1)NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 5027897 WHPIPPITHSQJRA-XRGAULLZSA-N 310.353 1.458 0 1 DDAF COc1cc(O)c2c(=O)cc(C)oc2c1C[C@H](O)C(C)(C)O 13327932 ZFBINOHKODRHQE-ZDUSSCGKSA-N 308.330 1.490 0 1 DDAF biogenic O=c1[nH]c(Oc2ccccc2)nc2c1ncn2CCCCO 14977331 ZANJSOMEOBGPQG-UHFFFAOYSA-N 300.318 1.684 0 1 DDAF C=C(C(=O)O)[C@@H]1CC[C@]2(O)C=C(OC(C)=O)C(=O)[C@@H](C)[C@]2(C)C1 15108436 OPVRWRIAGYQACN-GGXARLRHSA-N 322.357 1.831 0 1 DDAF biogenic COc1ncc(-c2ccc3ncnn3c2)cc1NS(C)(=O)=O 1244791317 ILXUKGDXIUWRCG-UHFFFAOYSA-N 319.346 1.171 0 1 DDAF c1ccc2c3[nH]nc(SCCN4CCOCC4)nc-3nc2c1 2493197 WJFYSGXRKPJCKZ-UHFFFAOYSA-N 315.402 1.882 0 1 DDAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)[C@H](O)[C@H](O)[C@H]12 61946808 ZJJZXQPBUPEDOI-ZVKJBRMPSA-N 324.461 1.693 0 3 DDAF CC1=CCC[C@H](C)[C@H](C)OC(=O)C[C@H](O)[C@@](C)(O)C=C[C@@H]1O 2356789138 CXVNCHBZRJUHRL-YLVYSCNESA-N 312.406 1.713 0 1 DDAF CN1CCCC[C@H]1COC[C@H](O)CN1CCc2ccccc2C1 219741028 ZAGNHSUWFWPRND-RBUKOAKNSA-N 318.461 1.907 0 1 DDAF CCS(=O)(=O)N[C@@H](C)[C@@H](c1cccs1)N1CCOCC1 34901701 OKJICJPTXKIVHQ-AAEUAGOBSA-N 318.464 1.449 0 1 DDAF CSCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O 40849199 WSOYWZOBTQZGQO-NSHDSACASA-N 318.354 1.121 0 1 DDAF CCCn1c(=O)c(NCc2ccoc2)c2n(c1=O)C[C@@H](CC)N2 82224306 RFCRHSASUDECHW-GFCCVEGCSA-N 318.377 1.829 0 1 DDAF CCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](OC)[C@H]1NC(C)=O 95556202 ONMSQMGVPTYZPO-ZKYQVNSYSA-N 301.339 1.036 0 1 DDAF Cc1cnc(N2CCSCC2)c(Cn2cc(C=O)nn2)c1 299857182 DUKWBCNGJCRJOJ-UHFFFAOYSA-N 303.391 1.396 0 1 DDAF O=S(=O)(c1ccc2nc(C3CCC3)[nH]c2c1)N1CCOCC1 586883524 DTGNJULUKUGJDQ-UHFFFAOYSA-N 321.402 1.851 0 1 DDAF NC(=O)Cn1c(-c2ccc(Cl)cc2)nc2ccc[n+]([O-])c21 13824863 LZQGFCVLGBXZEH-UHFFFAOYSA-N 302.721 1.475 0 1 DDAF CCOC(=O)N[C@H]1[C@@H]2CC(=O)[C@@H](O2)[C@@H]1OCc1ccccc1 17210224 IQQHHPWRSOVMNA-BYNSBNAKSA-N 305.330 1.427 0 1 DDAF C[C@H]1C[C@@H]([C@@H]2CC[C@@H]3N2C(=O)CC[C@]32C[C@@H](C)C(=O)O2)OC1=O 169671948 FKKHBZKSDBNCSU-YDAZMWHQSA-N 321.373 1.413 0 1 DDAF CC(C)Oc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1 2711210 NBIQRZYGMXUODU-UHFFFAOYSA-N 317.345 1.124 0 3 DDAF C[C@@H]1CC[C@H](O)[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 2356478320 ZRSHFTKHSHSQER-JRQIVUDYSA-N 308.330 1.498 0 1 DDAF COCCNc1ccnc(-c2cccc(NS(C)(=O)=O)c2)n1 4257424 OJPPJEJKBQWZFS-UHFFFAOYSA-N 322.390 1.573 0 1 DDAF CO[C@@H]1CO[C@H](Oc2cccc3ccc(C)nc23)[C@@H](O)[C@H]1O 2356404477 OISPVPDLJDWTTA-SYAUCNOPSA-N 305.330 1.015 0 1 DDAF COCC1=C2C[C@]3(C)[C@H](C)CC[C@H](OC)[C@]3(O)C[C@H]2OC1=O 2356632970 VWYVYIKMLITSOS-NOEBCDLHSA-N 310.390 1.831 0 1 DDAF NC(=O)[C@@H]1C[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 504748368 VLVYEOCJJOTTTN-CCUNJIBTSA-N 305.765 1.457 0 1 DDAF biogenic CCC[C@H]1c2cc(OC)c(OC)cc2CCN1S(N)(=O)=O 49066830 AACQWTYEMSTWRC-LBPRGKRZSA-N 314.407 1.607 0 1 DDAF CCCNC[C@H](O)COc1c(OC)ccc2c1CO[C@@H](C)C2=O 96908421 MSUXMWMHQCMXIW-RYUDHWBXSA-N 323.389 1.536 0 1 DDAF Cn1nnc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587580974 FJYZERVBLPACJI-DOMZBBRYSA-N 324.296 1.619 0 1 DDAF OCCNC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772613096 VVLWVRFOUHKKKW-HAQNSBGRSA-N 314.393 1.461 0 1 DDAF CCCn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1 12405545 QWHDPYIUOZKVGZ-UHFFFAOYSA-N 317.393 1.172 0 1 DDAF CO[C@@H]1C[C@](C)(NC(C)=O)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 17257734 IIDBUHOVDWBGLE-KSWRQPAISA-N 321.373 1.757 0 1 DDAF COC(=O)C[C@H]1C=C[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1 169340045 ISNXVCHXUIXCLS-HZSPNIEDSA-N 320.345 1.056 0 3 DDAF O=C(Nc1cc2ccc(O[C@H]3COC[C@@H]3O)cc2cn1)C1CC1 169700037 UHXWQRJLJDTKDQ-GJZGRUSLSA-N 314.341 1.722 0 1 DDAF COc1cc(-c2nc(SCC(=O)O)n[nH]2)cc(O)c1OC 205448623 HDVKCWRACVBLRR-UHFFFAOYSA-N 311.319 1.371 0 1 DDAF O=C(NC[C@@H]1CCCO1)[C@@H]1CCC(=O)N1CCc1ccccc1 220484 GFEUREYOFUZPQG-HOTGVXAUSA-N 316.401 1.515 0 3 DDAF CCCS(=O)(=O)N1CCC[C@@H](C(=O)NC2CCCCC2)C1 220763 IIHITXVSFXELDJ-CYBMUJFWSA-N 316.467 1.887 0 3 DDAF Cc1ccc(Oc2cc(-n3nc(C)c(C(N)=O)c3N)ncn2)cc1 384992 UOOJRKSMLQKZLJ-UHFFFAOYSA-N 324.344 1.753 0 1 DDAF C[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CCN2C1=O 26144833 HLCNGQUVATVPOP-CMPLNLGQSA-N 312.366 1.067 0 1 DDAF COc1ccc(CCN2[C@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)cc1 101592031 TWMXGXSGGIIQDM-IPVIPFDQSA-N 309.409 1.998 0 1 DDAF CC1CCN(c2[nH]c(=O)n(C)c(=O)c2Cc2ccccc2)CC1 28707994 SDWAUVJRXLKCEN-UHFFFAOYSA-N 313.401 1.901 0 1 DDAF Cc1oc([C@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)C(=O)O)c(C)c(=O)c1C 2356594776 ZOMYXKHCXGHGJT-DOKDZLDGSA-N 324.373 1.955 0 1 DDAF CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccc(O)cc1 2356618171 IBZMTPLALCQRQV-DLBZAZTESA-N 324.380 1.503 0 1 DDAF C1=c2ccc3c(c2=CN2CCc4cc5c(cc4[C]12)OCO5)OCO3 2356826654 RMOPHAINWJSBTC-UHFFFAOYSA-N 320.324 1.114 0 1 DDAF C[C@H]1O[C@@H](C[C@H]2NCCc3c2[nH]c2ccccc32)OC[C@H]1N 64498924 RVLZVKJDDXMNMS-NMFKLSHFSA-N 301.390 1.834 0 1 DDAF CN(C)C(=O)c1cc2ncc(C(=O)NC3CCCC3)cc2n1C 72323412 MVYBPZGQZFCNIO-UHFFFAOYSA-N 314.389 1.948 0 1 DDAF COc1ccc([C@@]2(O)c3c(O)cccc3NC(=O)[C@H]2OC)cc1 13459709 RKXDYKMWUHSLGF-NVXWUHKLSA-N 315.325 1.604 0 1 DDAF biogenic CN[C@H]1CCN(c2ncnc3c2oc2ccc(C(=O)O)cc23)C1 49066814 WGTFQISCWQAIJJ-JTQLQIEISA-N 312.329 1.872 0 1 DDAF CC(C)(C)C(=O)CS(=O)(=O)c1cnnn1-c1ccccc1 49045614 DJRLJDFMQQWIAC-UHFFFAOYSA-N 307.375 1.656 0 1 DDAF COCCOn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O 98085782 SNPQXNUZQRSBRL-UHFFFAOYSA-N 308.359 1.071 0 1 DDAF COc1ccc2c(c1OC[C@H](O)CNC(C)C)CO[C@@H](C)C2=O 96908424 WIEXRSIZJAVNKZ-NWDGAFQWSA-N 323.389 1.534 0 1 DDAF Cc1ccc(CN2C[C@H](N3CCOCC3)[C@H]3OCCC[C@H]32)o1 299842069 CLOWHJIOZFSRLX-IKGGRYGDSA-N 306.406 1.652 0 1 DDAF CCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C)c1 169317275 MJMIJFRPBFWYBW-CQSZACIVSA-N 309.410 1.874 0 1 DDAF CC(C)CNC[C@]1(C)NCCc2ccc(C(=O)N(C)C)cc21 962921801 DXVJXYZGMNHRCW-SFHVURJKSA-N 303.450 1.995 0 1 DDAF CCOC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3 5905597 MVEDZDROOIFVKH-OQMKEHIESA-N 319.382 1.593 0 1 DDAF Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1C 378864 OVNOAZIKJKCIEM-UHFFFAOYSA-N 314.345 1.380 0 1 DDAF C[C@@H]1O[C@H](OCCCCCCCC=CC(=O)O)[C@H](O)C[C@@H]1O 2356345185 LNUSDHULQVPZFO-AYDFFVQHSA-N 316.394 1.841 0 1 DDAF COc1c(C[C@@H](OC(C)=O)[C@H](C)O)c(=O)n(C)c2ccccc12 2356448364 BFLBNGMXMRCXAG-ZUZCIYMTSA-N 319.357 1.402 0 1 DDAF COC(=O)CC[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C(=O)O 28264387 BUQIHBAGMSTXKR-GXFFZTMASA-N 305.330 1.618 0 1 DDAF CC(=O)OCCC(=O)[C@@H]1[C@@H]2CC[C@](C)(O)C[C@@H]2C=C[C@@]1(C)O 2356800832 QHZSTIVKRKBXBG-QMPXSYISSA-N 310.390 1.613 0 1 DDAF COc1ccc(O)c([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)c1 14643300 UQHZRUGNEDYSJL-HZPDHXFCSA-N 318.281 1.489 0 1 DDAF biogenic CCOC(=O)C1=C(Nc2ccccc2OC)N=CN2CCN=C12 45320698 DANOYJMBDUTTRD-UHFFFAOYSA-N 314.345 1.638 0 1 DDAF CC(C)[C@H](C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O 221573501 NIBPOBGOGLVDMA-VIFPVBQESA-N 300.366 1.924 0 1 DDAF CC(C)(C)OC(=O)N1CC[C@H]2CCN(S(C)(=O)=O)C[C@H]21 199266314 WEBIJXLKASUQNU-GHMZBOCLSA-N 304.412 1.277 0 3 DDAF O=S(=O)(C[C@@H]1NCc2ccccc21)NCCc1ccccc1 96020263 WCUHPRJUPNICCN-KRWDZBQOSA-N 316.426 1.993 0 3 DDAF COCC(=O)N1CC[C@H]2C[C@@H](c3nnc(C4CC4)o3)O[C@@H]2C1 96046298 GXOMACBNBQNVFB-SDDRHHMPSA-N 307.350 1.272 0 1 DDAF COc1cc(OC)c2c(=O)cc(CN3CCOCC3)oc2c1 95574156 BPKFKTOZZPRDNN-UHFFFAOYSA-N 305.330 1.642 0 1 DDAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N(C)CC1CC1 618014347 VGEPYBBUFFXAHH-NORZTCDRSA-N 316.405 1.063 0 1 DDAF O=C([C@H]1C[C@H]2OCC[C@@H]2N(Cc2ccoc2)C1)N1CCCO1 299842716 JGDOVKYGAYHFHZ-SOUVJXGZSA-N 306.362 1.423 0 1 DDAF CCCS(=O)(=O)N1CCC(c2nc3cc(N)ncc3[nH]2)CC1 586954746 IFZJUCDLHLZROC-UHFFFAOYSA-N 323.422 1.459 0 1 DDAF Nc1ccnc2[nH]c(/C=C/S(=O)(=O)c3ccccc3)nc12 586924621 SELALCWTHRDDQP-VQHVLOKHSA-N 300.343 1.985 0 1 DDAF C[C@@]12C(=O)O[C@@H]3C[C@@H]4[C@H](CCC[C@H]4O)[C@]4(CC[C@]1(O)OC4)[C@@H]32 685935641 BGJDWCQXJDACLG-GILCIXSLSA-N 308.374 1.214 0 1 DDAF biogenic,in-vitro NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1 13796963 WFELCPTZICREII-QMMMGPOBSA-N 323.403 1.045 0 1 DDAF CC(=O)O[C@@H]1C[C@H](C(C)=O)[C@@]2(O)C[C@H](C(C)(C)O)CC[C@@]12C 169674305 GOFCCONANOBARS-VJDWVQAOSA-N 312.406 1.835 0 1 DDAF CO[C@@H](c1ccc(O)cc1O)[C@@H](O)[C@@H](O)c1ccc(O)cc1 204897710 WLFQVXNLLVZTRL-JYJNAYRXSA-N 306.314 1.585 0 1 DDAF COc1ccc(CCNC[C@@H](O)COc2ccc(O)cc2)cc1 26294378 KRWFYGJUXYRKAU-MRXNPFEDSA-N 317.385 1.973 0 1 DDAF CCn1c(=O)c2cc(C(=O)Nc3nnn[nH]3)cn2c2ccccc21 34152099 QXVIBNMZVGKRTJ-UHFFFAOYSA-N 323.316 1.040 0 1 DDAF CC(C)(O)[C@H](O)COc1c2c(cc3oc(=O)ccc13)OCO2 5357371 RDPGEFVUMRTSBB-LLVKDONJSA-N 308.286 1.032 0 1 DDAF biogenic O=C(Nc1cc[nH]n1)c1ccc2cc3n(c2c1)CCCNC3=O 73239881 CPDJVFPDCVMFHF-UHFFFAOYSA-N 309.329 1.750 0 1 DDAF COc1cccc2ccc(N3CCC(O)(C(=O)O)CC3)nc12 71764894 OBROCXPCAJBWPM-UHFFFAOYSA-N 302.330 1.659 0 1 DDAF CCCSc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO 84669708 GKFXPUKCWYSDGH-UITAMQMPSA-N 321.406 1.126 0 1 DDAF COc1cccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)c1 473155212 QHIXZDPZNKHNBX-CVEARBPZSA-N 302.282 1.784 0 1 DDAF Cc1c(OC(=O)N(C)C)c2c(c[n+]1C)CO[C@@H](C(C)C)OC2 653821637 CMRXYIXSKZWUCS-OAHLLOKOSA-N 309.386 1.909 0 1 DDAF COC(=O)c1ccc2nc(CO[C@@H]3CN(C)C[C@H]3F)[nH]c2c1 2356299157 AAUPUQNYBGEFSE-ZWNOBZJWSA-N 307.325 1.518 0 1 DDAF CCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl 103287033 QXVOFDNAORIDAY-UHFFFAOYSA-N 323.715 1.705 0 1 DDAF CC[C@@H](C(=O)N1CCC(C)CC1)n1cnc2onc(C)c2c1=O 21088834 NAJSFOZRZDNGTR-LBPRGKRZSA-N 318.377 1.903 0 1 DDAF CO[C@@H]1CC=C([C@@H]2CO[C@@H]3CC(O)=CC[C@@H]3C2)[C@@H](O)[C@H]1OC 2356840275 MPOHTNLNNCOZFP-SZVHDIOQSA-N 310.390 1.964 0 1 DDAF CC1(C)OC[C@H]([C@H]2C[C@H](c3ccccc3)NS(=O)(=O)O2)O1 36383237 YEKFBKVPGDXSIN-JHJVBQTASA-N 313.375 1.503 0 3 DDAF CNC(=N)NC[C@]1(C)[C@@H]2CC[C@@H](C)[C@]13C[C@H](O)C(C(=O)O)=C3C2 85549020 KSBZVZKBKATVPO-NFOJOHSHSA-N 321.421 1.318 0 1 DDAF biogenic,in-vitro C[C@H](O)[C@@H](Nc1nc(Cl)ncc1Br)C(=O)O 82060747 PYQYQYXKYLPTBV-WVZVXSGGSA-N 310.535 1.138 0 1 DDAF Cc1ccc2ncc(C[C@@](F)(C(=O)O)P(=O)(O)O)n2c1 1772657866 MNBBUITVCZMOQL-NSHDSACASA-N 302.198 1.113 0 1 DDAF COC(=O)[C@@](O)(CC(=O)Nc1ccc(OC)cc1)C(F)(F)F 5917327 BEQBAYCBALTUCI-LBPRGKRZSA-N 321.251 1.490 0 3 DDAF Nc1nc(N)c2nc(N3CCC(c4ccccc4)CC3)cnc2n1 13207349 WQRZPBISLULULQ-UHFFFAOYSA-N 321.388 1.968 0 1 DDAF CCOC(=O)CCCOc1ccc2c(c1)CN1CC(=O)N=C1N2 13725806 QKKDLLVDBZNHQZ-UHFFFAOYSA-N 317.345 1.532 0 1 DDAF COC(=O)Cn1ccc2c(Oc3cc(CN)ncn3)cccc21 1857570076 NBMFRHNZGKMATK-UHFFFAOYSA-N 312.329 1.855 0 1 DDAF COc1cccc([C@@H]2c3c(n[nH]c3C)N=C3COC(=O)[C@H]32)c1O 1857593464 WMWZBUAXLKVXCY-CHWSQXEVSA-N 313.313 1.823 0 1 DDAF COCC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 103146834 YRNWYOCZYBQCDE-QFUPPCKTSA-N 324.417 1.979 0 1 DDAF C[C@@H]1CC[C@H](O)[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 2356478322 ZRSHFTKHSHSQER-XFOOOJQKSA-N 308.330 1.498 0 1 DDAF CN(C)CC(C)(C)CNC(=O)c1c[nH]c2ccc(F)cc2c1=O 28472693 DAAPWHGALWSQEF-UHFFFAOYSA-N 319.380 1.985 0 1 DDAF CCOC(=O)C[C@@H](c1nnn[nH]1)c1c[nH]c2ccc(OC)cc12 27849700 QVZHAQSAXCKLFQ-LLVKDONJSA-N 315.333 1.775 0 1 DDAF C[C@@H]1CC[C@H](O)C=CC(=O)O[C@H](C)C[C@H](O)CC=CC(=O)O1 2356632716 PSCNDCPGXQLFJQ-YIYPIFLZSA-N 312.362 1.258 0 1 DDAF CC(=O)c1cc(C[C@H]2CNCC[C@H]2CC(=O)NC(C)(C)C)no1 15673635 MDJVBMNACDPYRP-STQMWFEESA-N 321.421 1.950 0 1 DDAF biogenic CN1CCN(c2ccc3nc(Cc4ccc(N)nc4)[nH]c3c2)CC1 587254511 KNKHJZGWJLMHSV-UHFFFAOYSA-N 322.416 1.883 0 1 DDAF CS(=O)(=O)c1ccc2nc(C[S@](=O)CC3CC3)[nH]c2c1 586958958 KIVGBQROLJEMBD-LJQANCHMSA-N 312.416 1.625 0 1 DDAF Cc1cc2c(cc1O)[C@]1(CCC[C@H](N(C)C)C1)N[C@H](C(=O)O)C2 963471290 NJAGGJYZMXIFIN-DHSIGJKJSA-N 318.417 1.999 0 1 DDAF CC(C)n1nc(-c2cc(-c3ccccn3)on2)c(C(N)=O)c1N 1772582374 HBZKUJBEMYPGBK-UHFFFAOYSA-N 312.333 1.862 0 1 DDAF CCCC[C@@H](C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)N(O)C=O 13536966 BCBJKOYYBJRFRY-NWDGAFQWSA-N 315.414 1.012 0 1 DDAF CCN(CC)CCNC(=O)c1cc(OC)n(-c2ccccc2)n1 169329095 MMHLLBJODUVPBE-UHFFFAOYSA-N 316.405 1.953 0 1 DDAF COCCNc1[nH]c(=NCCc2ccccc2)[nH]c2ncnc1-2 1857595741 MNYFZIURFVZJHF-UHFFFAOYSA-N 312.377 1.439 0 1 DDAF COC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)C)cc1 29212998 ZSVATMHGHAZWON-CQSZACIVSA-N 309.406 1.920 0 1 DDAF CCOc1ccc(NC(=O)[C@@H](CN(C)C)N(C)C)cc1OCC 26005140 UITLJYZUTPURSG-CQSZACIVSA-N 323.437 1.914 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CC[C@@H]1C2 27757316 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NS(=O)(=O)c1c[nH]c(-c2nc3c(F)cc(Cl)cc3[nH]2)c1 586930036 MPYHZUABHJWCKO-UHFFFAOYSA-N 314.729 1.998 0 1 DDAF O=C1Cc2cc3c(O)nc(O)nc3nc2-c2cccc3c2N1CC3 587553306 ASPNEVUNYIQQIK-UHFFFAOYSA-N 320.308 1.548 0 1 DDAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCO 587867691 MQRWVVIEQIHIFY-UHFFFAOYSA-N 315.251 1.995 0 1 DDAF CCC[C@H]1CN(S(=O)(=O)Cc2ccc(F)cc2)C[C@@H]1N 91845534 SAEZGGNVVYJYCU-JSGCOSHPSA-N 300.399 1.715 0 1 DDAF CCOC(=O)[C@@H]1CN(C)CC[C@]12NCCc1ccc(O)cc12 963329616 PSQVFAQIBRLIMF-DOTOQJQBSA-N 304.390 1.248 0 1 DDAF Cn1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c(Cl)n1 962905455 FAGIBBOCCXMGHK-JQWIXIFHSA-N 309.728 1.901 0 1 DDAF O=C1CCCN1c1ncnc2c1cnn2CCN1CCCCC1 208723955 YJIJUGVOWVNNNQ-UHFFFAOYSA-N 314.393 1.439 0 1 DDAF CC(C)=CCc1nc(/C=C2/NC(=O)[C@H](C(C)C)NC2=O)c[nH]1 14829725 CQRQHABGNBHMFC-GMMCIKNFSA-N 302.378 1.530 0 1 DDAF O[C@@H]1C[C@@H](c2nc(-c3cnccn3)no2)N(C2CCCCC2)C1 15674029 FLUWKMLRNNFCIE-OCCSQVGLSA-N 315.377 1.967 0 1 DDAF biogenic CC(C)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857748021 ALFRLPNUBOFPHP-IAQYHMDHSA-N 310.348 1.831 0 1 DDAF CC(=O)N[C@@H](Nc1cccc(N)c1)C(=O)NCc1ccccc1 26671235 OTMVKRLGCOJDBA-INIZCTEOSA-N 312.373 1.459 0 1 DDAF C[C@H](CCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O 2356345206 MILZHQPVNOSJIP-DGMCESFYSA-N 304.383 1.673 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 3821697 PNLNFJVPQDLGEZ-LBPRGKRZSA-N 318.308 1.473 0 1 DDAF Cc1nnc(SCC(=O)c2ccc(Cl)cc2)n(N)c1=O 4338016 HXNQDCULQIWFTQ-UHFFFAOYSA-N 310.766 1.289 0 3 DDAF [O-][n+]1nc2c(F)cnn2c2cc(OCc3ccco3)ccc21 64453623 QEZXOEPLHRRTNO-UHFFFAOYSA-N 300.249 1.827 0 1 DDAF CCNC(=O)[C@@]1(C)CCCN1C(=O)c1cnc2ccccc2n1 61906254 SZKCUMYEXOXWNP-QGZVFWFLSA-N 312.373 1.761 0 3 DDAF COC(=O)C1=CO[C@H](OC(C)=O)[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@H]2C 2356541463 UJVSCOPJNGPMCR-JFWUDXKTSA-N 312.318 1.167 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)NCc1ccccc1 195404643 BQNRVAYWAKBZJZ-XOUADPBQSA-N 310.353 1.110 0 1 DDAF Brc1cnc(NC2=NCCN2)c(Br)c1 45303056 ADYOVPIHWKKSFE-UHFFFAOYSA-N 319.988 1.978 0 1 DDAF Cc1cnc(N(C)CCN(C)C)nc1NCCc1ccccn1 82202148 OCEBIYSIOAVVLB-UHFFFAOYSA-N 314.437 1.832 0 1 DDAF O=c1ccn(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1 95556356 CGSYFLGADGACDT-UHFFFAOYSA-N 322.303 1.535 0 1 DDAF O=S(=O)(Cc1nc2cnc(Cl)[nH]c-2n1)C1CCCC1 586925414 ZGKHQHHWUDRTQA-UHFFFAOYSA-N 300.771 1.815 0 1 DDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2c(F)cnc(Br)c2[nH]1 587236775 ZJQLIVGUPPJPAS-CRCLSJGQSA-N 313.130 1.709 0 1 DDAF CN1CCN(Cc2ccc(CN3CCN(C)CC3)s2)CC1 1857577038 AKRNQZKOUPOXOZ-UHFFFAOYSA-N 308.495 1.243 0 1 DDAF COc1cc(OC)c2c(=O)cc(C)oc2c1C[C@H](O)C(C)(C)O 13327936 MLPSWTFUIMEMAZ-AWEZNQCLSA-N 322.357 1.793 0 1 DDAF biogenic O=C(Nc1cccc2c1C(=O)C(=O)NC2=O)OCc1ccccc1 13683211 YTPPVXLJEJWIHN-UHFFFAOYSA-N 324.292 1.888 0 1 DDAF O=C(O)c1ccc(CNC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)O)cc1 15746573 CXMVNZTYOLHDOJ-CRWXNKLISA-N 317.341 1.748 0 1 DDAF Cc1cc(=O)cc2c3c1C[C@@H]1[C@H]4C[C@H](C)[C@@](C=C2)(C(=O)O4)[C@]31O 1857559527 MBVFGJKUDXCRFI-ATMCTYLGSA-N 310.349 1.694 0 1 DDAF Cc1cc(=O)cc2c3c1C[C@H]1[C@@H]3[C@]3(C[C@H]2O)C(=O)O[C@@H]1C[C@H]3C 1857573504 GAIUUOPZPCJBHY-UFUPHVGTSA-N 312.365 2.000 0 1 DDAF Cn1c(=O)cc(OCC(=O)NCc2ccccn2)c2ccccc21 4056839 GSAWPGFODBZFKX-UHFFFAOYSA-N 323.352 1.629 0 3 DDAF CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)N1CCOCC1 4154038 SUYLYMYNPQBMDR-QGZVFWFLSA-N 318.373 1.685 0 1 DDAF Cc1ccccc1[C@@H]1C[C@H](O)[C@H](O)[C@H]1NC(=O)c1ccccn1 2356286947 UGYLVLORCNVBFW-HJWJTTGWSA-N 312.369 1.398 0 1 DDAF CC1=N[C@]2(O)c3ccccc3C(=O)[C@@]2(O)/C1=C(/O)OC(C)C 103351682 SRHWFLZFMIMNFP-GBDTVTBQSA-N 303.314 1.428 0 1 DDAF CO[P@@](=O)(CC[C@H](N)C(=O)O)Oc1cccc([N+](=O)[O-])c1 113014866 YZMAWVATPUTBQA-CWKPULSASA-N 318.222 1.615 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCC2)[C@@H]1O)c1ccc(F)cc1 2356503245 ASUUBSCRTBMXIY-PMPSAXMXSA-N 322.380 1.216 0 1 DDAF COc1ccc(CN[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@H]2O)cc1 2356629990 XMUMESHHQBKYJA-WNRNVDISSA-N 314.385 1.458 0 1 DDAF CN1C[C@H]2CC[C@H]1C[C@H]2OC(=O)n1c(=O)[nH]c2ccccc21 253690065 CNSLUQQNSJGBTG-UHIISALHSA-N 301.346 1.797 0 1 DDAF COc1ccc2c3c1O[C@@H]1C(=O)[C@@H]4C[C@@H]4[C@H]4[C@@H](C2)N(C)CC[C@]314 253633281 KGGLEXDPKVFULR-GWQCUAKYSA-N 311.381 1.789 0 1 DDAF COc1ccc(CN2C[C@H]3CN(c4cncnc4)C(=O)[C@@H]3C2)cc1 299843405 REAYRGLKTOVARH-WMLDXEAASA-N 324.384 1.580 0 1 DDAF CCn1cc(Br)c(Cc2nc3c(O)ncnc3[nH]2)n1 587000715 PSWIBROFENAJLY-UHFFFAOYSA-N 323.154 1.628 0 1 DDAF COc1ccc(CCCc2nc3c[nH]c(=N)[nH]c-3n2)c(OC)c1 587928483 GMEDKMBIYKFMQC-UHFFFAOYSA-N 313.361 1.910 0 1 DDAF CCOC(=O)[C@@H](N=O)[C@]1(C)NCCc2c(C(=O)O)cccc21 963136033 XHYKJFMTKAKQJO-IUODEOHRSA-N 306.318 1.444 0 1 DDAF Nc1cccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)c1 5582257 PJJBSBHRAIWQHB-UHFFFAOYSA-N 306.343 1.549 0 1 DDAF COC1=C[C@@H]2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@H]23)OCO5 13312436 FKVRMQNEWFZVGO-VHYHWGNDSA-N 301.342 1.608 0 1 DDAF biogenic,in-vitro COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)OC2 13535627 OKXQJLKKLVCQDA-JDFRZJQESA-N 303.358 1.782 0 1 DDAF O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 13672103 OGJOOTFUMYNIHE-UHFFFAOYSA-N 312.716 1.980 0 1 DDAF CN1[C@H]2C[C@H](CC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H](O)C2 2356355372 UBHZPBRIHCWTHU-IJCAJFLPSA-N 303.402 1.565 0 1 DDAF COc1ccc([C@H](CO)C(=O)OC2C[C@@H]3CC[C@@H](C2)N3C)cc1 100524153 OMPLHFKUSGGZFF-ZQIUZPCESA-N 319.401 1.940 0 1 DDAF C[C@@H](O)c1onc(-c2cccnc2)c1C(=O)NC1CCOCC1 2356303028 JYYQCJNCPXSSDO-SNVBAGLBSA-N 317.345 1.699 0 1 DDAF CC[C@@H]1C(=O)N(C(=O)NCc2ccccc2)[C@H]1OCC(=O)O 27633134 CRLZIWXIPQQXCB-RISCZKNCSA-N 306.318 1.192 0 1 DDAF CNCc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@H]3C 473243829 BTVJJHBCGIOBBF-SSDOTTSWSA-N 306.293 1.512 0 1 DDAF N=C(N)Nc1ccc(CNc2c(CN)nc3ccccn23)cc1 653790225 VRCYMXFQAOAVFQ-UHFFFAOYSA-N 309.377 1.710 0 1 DDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(Br)c(O)c2[nH]1 587233877 BGWCEYXMJQHJSB-NTSWFWBYSA-N 310.151 1.881 0 1 DDAF CN(C)S(=O)(=O)c1ccc2nc(CCOCC3CC3)[nH]c2c1 587783716 ZLOIRVKTNPIEPB-UHFFFAOYSA-N 323.418 1.782 0 1 DDAF O=C1CSC[C@@H](c2nc3c(Br)ccnc3[nH]2)N1 587043250 JUCDALARSADXLM-LURJTMIESA-N 313.180 1.625 0 1 DDAF CC1(C)[C@H]2CC[C@@]1(C(=O)O)c1nc3nc(O)nc(O)c3cc12 587560331 FZGBZXNSBJUNTF-AYVTZFPOSA-N 301.302 1.676 0 1 DDAF COC(=O)[C@@H]1CC(OC)=C[C@]12NCCc1c2c(C(C)C)nn1C 962912938 PUGJARIQPNNWOV-SJCJKPOMSA-N 319.405 1.608 0 1 DDAF CN1Cc2c(S(=O)(=O)N(C)C)cc3c(N=O)c(O)[nH]c3c2C1 13900995 ZPJJGAUEQIVPRW-UHFFFAOYSA-N 324.362 1.467 0 1 DDAF CC1(C)O[C@@H]2[C@H](O[C@H]3[C@@H](CN)O[C@H](c4ccccc4)O[C@H]32)O1 169299518 WDJTYDGUYHVEBN-BYGOPZEFSA-N 307.346 1.304 0 1 DDAF O=C1[C@@H]2C[C@H]3CC[C@@]2(O3)[C@@H](P(=O)(O)O)N1Cc1ccccc1 169336144 NQEHIDIUFNEANE-OSRDXIQISA-N 323.285 1.470 0 1 DDAF COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1)C2 4238196 AOFYSCZCDJGRLG-UHFFFAOYSA-N 317.389 1.789 0 1 DDAF CC(C)[C@H](c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1 4849841 BRBIMHZJACCYKO-CQSZACIVSA-N 320.441 1.683 0 3 DDAF O=C(c1nnc(Cc2ccc(Cl)cc2)o1)N1CCOCC1 4928513 MBIOUTDPBCLRET-UHFFFAOYSA-N 307.737 1.786 0 3 DDAF CC[C@H](C)NC(=O)C1CCN(c2nc(OC)nc(OC)n2)CC1 4965349 POXKCEJAEFINQB-JTQLQIEISA-N 323.397 1.020 0 3 DDAF CC(C)CCNC(=O)Cn1c(=O)c2cccn2c2cccnc21 6797202 DWJKXWIDLJLNLS-UHFFFAOYSA-N 312.373 1.812 0 1 DDAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1=C(O)O 69488236 VMRQQMJJMMDZBK-LBPRGKRZSA-N 301.346 1.945 0 1 DDAF endogenous,in-vitro CCOC(=O)c1cn(COCCO)c2cc(C)ccc2c1=O 28569854 UMWMNOUYIOASOK-UHFFFAOYSA-N 305.330 1.453 0 1 DDAF Cc1c(C(=O)NC(=N)N)cnn1-c1cccc2nc(O)ccc12 299853880 RNEIJLWHVZACHE-UHFFFAOYSA-N 310.317 1.058 0 1 DDAF COc1c[nH]c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1=O 587394468 VXBSVMSTLQPDGD-AWEZNQCLSA-N 300.314 1.981 0 1 DDAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C(N)=O 587867482 FWYFHFBPZBGDOD-UHFFFAOYSA-N 314.223 1.098 0 1 DDAF C[C@H](Cc1ccc2c(O)nc(O)nc2n1)NC(=O)OC(C)(C)C 587369524 KDWQIIASXYJEKM-MRVPVSSYSA-N 320.349 1.892 0 1 DDAF CN1C(=O)Nc2cc(Cl)c(Cl)cc2[C@@]12NC(=O)NC2=O 13455987 DRJQSCFUISAEGH-LLVKDONJSA-N 315.116 1.463 0 1 DDAF O=C(O)c1cc(CCn2cnc3c2NC=NC[C@H]3O)ccc1F 13807613 NOOSDRJNHUERME-GFCCVEGCSA-N 318.308 1.450 0 1 DDAF C[C@H](N)C(=O)/N=c1\[nH]c2ccc(C(=O)c3ccccc3)cc2[nH]1 14951935 FEWJFTGPRLQQMU-JTQLQIEISA-N 308.341 1.502 0 1 DDAF Cc1nn(CC(=O)O)c2c1c(=O)c1cc(Cl)ccc1n2O 14959929 ACFNUUVEKNMZOM-UHFFFAOYSA-N 307.693 1.635 0 1 DDAF CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1 201438791 RXGHGDCEARCWBO-CYBMUJFWSA-N 304.346 1.085 0 3 DDAF N#CN1CCO[C@H](C(=O)Nc2ccc(-c3ccccc3)nc2)C1 1857554448 PPXJLVCDJSIBIO-INIZCTEOSA-N 308.341 1.869 0 1 DDAF Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCOC1 8581924 MRZVUZUMBCEAGI-VIFPVBQESA-N 315.308 1.882 0 1 DDAF COc1cccc(CCN2[C@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)c1 101591850 ZKOQRCXMSDAJIR-IPVIPFDQSA-N 309.409 1.998 0 1 DDAF CC[C@H](C)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccccc2C1=O 2356760997 XOKIAMNUOCHMES-YWPYICTPSA-N 304.390 1.554 0 1 DDAF O=C(CCc1ccco1)N1CCC(c2cc(=O)[nH]cn2)CC1 32558420 NBVKNZMJRQBFAL-UHFFFAOYSA-N 301.346 1.702 0 1 DDAF CN1CCN(c2cc(N(C)Cc3ccccc3)nc(N)n2)CC1 40974011 XMXMDUSXCHOVDY-UHFFFAOYSA-N 312.421 1.447 0 1 DDAF CN(CCS(=O)(=O)O)C(=O)CC(C)(C)N(Cl)Cl 42964522 BSNXHOQCSCAXGD-UHFFFAOYSA-N 307.199 1.111 0 1 DDAF CC(=O)N(C)C[C@H]1Oc2ccc(N)cc2CC(=O)N(C)C[C@H]1C 95660967 FUEQYPFDFTXMRK-BDJLRTHQSA-N 319.405 1.145 0 1 DDAF O=C1CCCCn2cc(nn2)COC[C@H](c2ccccc2)N1 95662220 ADKDVERMLIJPFL-OAHLLOKOSA-N 300.362 1.836 0 1 DDAF Cn1c(=O)c2[nH]c(Cl)nc2n(CCCC(F)(F)F)c1=O 149275870 PQANZCPJSVPVAR-UHFFFAOYSA-N 310.663 1.419 0 1 DDAF Nc1ncc(-c2nc3ccc(Br)c(O)c3[nH]2)c(O)n1 587253850 RMXNNIDSFGXMMJ-UHFFFAOYSA-N 322.122 1.776 0 1 DDAF Cc1nccc2[nH]c([C@@H](CC(N)=O)NC(=O)CC(C)C)nc12 587202085 BVOGAQRKRVKNTH-LLVKDONJSA-N 303.366 1.345 0 1 DDAF COC(=O)c1cc(Nc2cc(C)nc(N)n2)cc(C(=O)OC)c1 5930772 RZOCCCRKECQPMF-UHFFFAOYSA-N 316.317 1.684 0 1 DDAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)O)C(C)(C)C 13537104 ZJSSZBCYVVPTPI-GHMZBOCLSA-N 302.371 1.256 0 1 DDAF O=C(O)Cc1ccc([C@H]2C(=O)[C@@H]3SC=C[C@@H]3NC2=S)cc1 169367902 IYRIFOOVYCNVAK-VHRBIJSZSA-N 319.407 1.895 0 1 DDAF Cc1ccc(Cn2c(N3CCNCC3)cc(=O)n3nccc23)cc1 1857753514 ZEXSKJJPYRSRAY-UHFFFAOYSA-N 323.400 1.262 0 1 DDAF CNc1ccc(-c2cc(C)cc(C(=O)Nc3nnn[nH]3)n2)cc1 5160145 AEGPRVJRZBQPTE-UHFFFAOYSA-N 309.333 1.864 0 1 DDAF COCCN1C(=O)c2ccccc2[C@H]1C(=O)NC[C@@H]1CCCO1 4903244 YFJLZDAZLONBSW-WFASDCNBSA-N 318.373 1.125 0 1 DDAF O=c1[nH]c2ccc(Nc3cc(N4CCOCC4)ncn3)cc2[nH]1 6793486 SDYCBXUPERTXCO-UHFFFAOYSA-N 312.333 1.226 0 1 DDAF C[C@]12CC[C@H]3O[C@@H](CN)OC[C@]3(C)[C@H]1CC[C@@H]1OC(=O)C[C@H]12 2356874194 YTUUQJIRINEBJY-IJPCOSJASA-N 309.406 1.835 0 1 DDAF CC(=O)OC1=C[C@H](COC(=O)c2ccccc2)OC(=O)C=C1 32296267 YQQVJWLMJNRFKQ-CQSZACIVSA-N 302.282 1.772 0 1 DDAF biogenic,in-vitro CC[C@@H](C(N)=O)N1C[C@@H](n2cccc2Br)CC1=O 33977991 QJISPLGXDRVSGR-IUCAKERBSA-N 314.183 1.288 0 1 DDAF O=C(c1ccccc1)N1CCO[C@H]2CN(c3cnccn3)C[C@@H]2C1 299843699 WRIUIAZZHHIZMA-HOTGVXAUSA-N 324.384 1.454 0 1 DDAF CC(=O)NC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571845 MSHLFCHNNLRWRM-CABCVRRESA-N 313.309 1.859 0 1 DDAF Oc1nc(S)nc2[nH]c([C@H]3C[C@@H](O)c4ccccc43)nc12 586900415 BRZYJPJRYIAYIQ-DTWKUNHWSA-N 300.343 1.916 0 1 DDAF CCOc1n[nH]c(-c2nc3cnncc3[nH]2)c1Br 586979513 DVZUBLRBQHSFKA-UHFFFAOYSA-N 309.127 1.904 0 1 DDAF CCCCS(=O)(=O)N[C@@H](c1nc2cncnc2[nH]1)C(C)C 586933821 YLEWCMWACZNFLF-LLVKDONJSA-N 311.411 1.770 0 1 DDAF N=c1[nH]cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(=N)[nH]1 587510444 KQVHQCZIFZOZKX-AWEZNQCLSA-N 310.357 1.887 0 1 DDAF Nc1c(Cl)cc(Br)cc1C(=O)C[C@H](N)C(=O)O 1772612080 KXCISIKAJWWFHW-ZETCQYMHSA-N 321.558 1.669 0 1 DDAF Cn1ncc2c(NCCO)nc(Nc3cccc(O)c3)nc21 1772610326 QPDCFNJDUVFBDN-UHFFFAOYSA-N 300.322 1.217 0 1 DDAF COCCNC(=O)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1 12727096 FZDVYKVVUSTJLB-LBPRGKRZSA-N 316.279 1.961 0 3 DDAF C[C@@H]1O[C@@H](O[C@H](C)CCCCCCC(=O)O)[C@H](O)C[C@H]1O 207535400 MILZHQPVNOSJIP-WPLOAARJSA-N 304.383 1.673 0 1 DDAF in-vitro Cn1c2ccccc2c2cnn(CC(=O)N3CCCCC3)c(=O)c21 4915102 YSLNXIDXFWNMMP-UHFFFAOYSA-N 324.384 1.901 0 3 DDAF CCc1nc(N)nc(N)c1-c1ccc(N2CCOCC2)c(N)c1 26504036 YAFBHWGXXIREII-UHFFFAOYSA-N 314.393 1.289 0 1 DDAF COc1cc(OC)c2c(c1)C(=O)O[C@H]2c1coc(C)c(O)c1=O 2356604939 LAHRZGCPSGPXQO-HNNXBMFYSA-N 318.281 1.931 0 1 DDAF COC(=O)[C@](O)(C[C@@H](C)CCC=C(C)C)[C@@](C)(O)C(=O)OC 2356742862 GZWXFHHEDXDUGY-VBNZEHGJSA-N 316.394 1.587 0 1 DDAF COC1=CC(=O)O[C@@]1(O)[C@@H](C)CNc1ccc(C(=O)O)cc1 2356819872 FFZDJCBPACTOIH-VFZGTOFNSA-N 307.302 1.209 0 1 DDAF NC(=O)c1cccc(C[C@@H](c2ccccc2)N2CCNCC2)c1 36093332 AGCDRDCNYZHHKS-SFHVURJKSA-N 309.413 1.975 0 1 DDAF in-vivo CNc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CCCO1 84712292 JVAQYVGXEJJEFX-ZCFIWIBFSA-N 302.260 1.461 0 1 DDAF COc1ccc(-n2nc3c(N)nc4ncccc4n3c2=O)cc1 40403906 OHFFWHQQVKAIFS-UHFFFAOYSA-N 308.301 1.019 0 1 DDAF COC1(OC)CCOC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587412201 MJRIZTWRVFBNSO-HNNXBMFYSA-N 307.346 1.691 0 1 DDAF Cc1cc(C(=O)N2CCN(C)CC2)c(O)c2c1C[C@@H](C)OC2=O 1857609598 TYARMBNOHUHXMD-LLVKDONJSA-N 318.373 1.190 0 1 DDAF Cn1c(=O)oc2cc(NS(=O)(=O)Cc3ccco3)ccc21 1857745556 ATLJLSAWRAKPPU-UHFFFAOYSA-N 308.315 1.666 0 1 DDAF COCCN1C(=O)[C@H]2C[C@@H](CN2C(C)C)Oc2ccccc21 2356298796 BSHMBUICKMMHPB-DZGCQCFKSA-N 304.390 1.910 0 1 DDAF CCCn1cc(C(=O)O)c(=O)c2ccc(N3CCNCC3)cc21 103286535 DBSOWCYOIKJXDP-UHFFFAOYSA-N 315.373 1.519 0 1 DDAF CCN(CC)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26575978 VCYGHZNRMIOJQG-HNNXBMFYSA-N 305.378 1.994 0 1 DDAF COc1ccc2c(c1O)C(=O)C[C@@H]1[C@](C)(O)CC[C@@H](O)[C@@]21C 2356499211 YDUPBZISXGHOGG-KFZJALRRSA-N 306.358 1.767 0 1 DDAF O=S(=O)(c1ccccc1)c1ccccc1N1CCNCC1 36093368 QHMSQHVDMJCBCI-UHFFFAOYSA-N 302.399 1.929 0 1 DDAF in-vivo Nc1cnc2ccn(S(=O)(=O)c3cccc4nonc34)c2c1 43078530 CLCQRCXCSJSVKF-UHFFFAOYSA-N 315.314 1.392 0 1 DDAF CC(=O)O[C@@H]1C[C@@H](O)[C@]23C(=O)[C@H](C)[C@H]1[C@@]2(C)[C@H](C)CC[C@H]3O 238733540 UKUYLOHEMULLIM-IJENMUMWSA-N 310.390 1.301 0 1 DDAF CCOC(=O)[C@H]1[C@H](C(=O)OCC)C12C(=O)Nc1ccc(F)cc12 473156149 SRYYXVJPBLEAIR-VXGBXAGGSA-N 321.304 1.388 0 1 DDAF COC(=O)c1ccc2nc(-c3cc(N)c(N)cc3F)[nH]c2n1 587136997 NVPSOYIDDSNTAP-UHFFFAOYSA-N 301.281 1.715 0 1 DDAF COC(=O)c1cc2[nH]c(-c3nn(C)c(O)c3F)nc2cc1OC 587155525 LYYUZVVRGYOJRY-UHFFFAOYSA-N 320.280 1.603 0 1 DDAF COc1cc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2cc1C 586930710 WENXLXYTUVMXSA-UHFFFAOYSA-N 306.347 1.522 0 1 DDAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc(F)cnc3[nH]2)c1 587141813 CLBAVUQMMQIRKH-UHFFFAOYSA-N 310.285 1.551 0 1 DDAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1c1ccc2c(c1)OCO2)[C@@H]1C[C@H]31 13154749 YYWXQLYAGFRUQP-OTSLLENHSA-N 309.321 1.973 0 1 DDAF COc1ccc([C@@]2(O)c3ccccc3C3=NCCN32)cc1OC 13491067 NREKBUQSKQNCLM-GOSISDBHSA-N 310.353 1.973 0 1 DDAF Cc1cc(Cl)c(S(=O)(=O)NC(C)C)cc1OCC(N)=O 386193 UGESJGODNBWFBH-UHFFFAOYSA-N 320.798 1.199 0 3 DDAF Nc1ncnc2[nH]c(SCC(=O)Nc3ccccc3F)nc12 7549122 MZOLDIJWFLWNOU-UHFFFAOYSA-N 318.337 1.805 0 3 DDAF CC(=O)N(CCCP(=O)(O)O)OCCc1ccccc1 103301477 CSCBFIZDGYKJNN-UHFFFAOYSA-N 301.279 1.577 0 1 DDAF CSCC[C@H](O)C(=O)N[C@@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C 103285699 ZQFVJXJNLUCSQV-IXRFVVGDSA-N 301.452 1.402 0 1 DDAF COc1cc(-c2nc3nonc3nc2O)cc(OC)c1OC 26844505 DCQJRKKXEBVLAN-UHFFFAOYSA-N 304.262 1.411 0 1 DDAF Fc1ccc(N2CCN(c3ncc4c(n3)CCNC4)CC2)cc1 21368512 DSRSSXZJMILFTC-UHFFFAOYSA-N 313.380 1.588 0 1 DDAF CC(=O)O[C@@H]1[C@H](O)C(C)=C[C@H](O)CC(C)=C[C@@H]2OC(=O)[C@@H](C)[C@H]21 2356642603 NGHPFEYEWRBDIR-LSYCTJJYSA-N 324.373 1.114 0 1 DDAF O=CN[C@H](CC=Cc1ccccc1)[C@@H]1C[C@H](CC(=O)O)N=CN1 2356799282 UGHZRSPODGRSKC-OAGGEKHMSA-N 315.373 1.438 0 1 DDAF C[S@](=O)c1ccc2nc3sc(C(=O)O)cn3c(=O)c2c1 39333558 NNIVBAXVDGVTLV-HXUWFJFHSA-N 308.340 1.345 0 1 DDAF CCCCNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl 71410592 NXBUDFDQZRHEIK-UHFFFAOYSA-N 322.752 1.104 0 1 DDAF O[C@H](CN1CCN(CCc2ccccc2)CC1)c1cccnc1 142756191 CTBNLHFXMNLQNE-LJQANCHMSA-N 311.429 1.975 0 1 DDAF CC(=O)N(Cc1ncc(C)o1)[C@H]1CCN(Cc2cc(C)on2)C1 95402362 CPSSMIZWNLOTKY-HNNXBMFYSA-N 318.377 1.902 0 1 DDAF CCN1CCN(C(=O)COc2ccc(NC(C)=O)cc2)CC1 261180063 VWLZFODXCFFBCE-UHFFFAOYSA-N 305.378 1.188 0 1 DDAF NC(=O)c1ccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)cc1 473085525 XJFMPFAQHZZJPX-UHFFFAOYSA-N 308.297 1.731 0 1 DDAF CCOC(=O)[C@H]1Cc2cc3c(O)nc(O)nc3nc2C[C@H]1C 587559773 NVLRNRSOVHCBOF-APPZFPTMSA-N 303.318 1.350 0 1 DDAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cnncc2[nH]1 587193465 AVLUFCZYWSVWTC-SNVBAGLBSA-N 320.397 1.870 0 1 DDAF CCO/C=C(\C(=O)OCC)c1ccc2c(O)nc(O)nc2n1 587559967 RDHLFDDSNDESEZ-CLFYSBASSA-N 305.290 1.377 0 1 DDAF N=c1ncc(-c2cccc(-c3nc4cc[nH]c(=N)c4[nH]3)c2)c[nH]1 587253794 FSEQMKLKVJCIPZ-UHFFFAOYSA-N 303.329 1.907 0 1 DDAF CN(C)CCOc1ccc2nc(Cc3ccc(N)nc3)[nH]c2c1 587254066 GBCGAKOXULQZQN-UHFFFAOYSA-N 311.389 2.071 0 1 DDAF Cc1cc2c(cc1O)[C@]1(CCc3ccncc31)N[C@H](C(=O)O)C2 963521126 APQGCQIVURVVHW-YJBOKZPZSA-N 310.353 1.884 0 1 DDAF O=C(O)[C@H]1Cc2cc(O)c(I)cc2C=N1 1857567977 KLFSCWFUKMYOIJ-MRVPVSSYSA-N 317.082 1.425 0 1 DDAF CC(C)C[C@@H](CO)N1CCN(C(=O)c2ccccc2)CCC1=O 13111163 JAAILQKFSMZKMA-INIZCTEOSA-N 318.417 1.768 0 3 DDAF Nc1cc2c(cc1C(F)(F)F)nc(O)c1nc(C(=O)O)nn12 13532640 LYZRMXBVODZJIP-UHFFFAOYSA-N 313.195 1.282 0 1 DDAF O=c1n(CN2CCN(c3ccccc3)CC2)c(O)c2n1CCC2 169714904 XFPIYZXESSEJJG-UHFFFAOYSA-N 314.389 1.081 0 1 DDAF CC(=O)N1CCC[C@@H](c2nc3ccc(F)c(C(N)=O)c3[nH]2)C1 1857565821 OOBJZXGZKAKZGF-SECBINFHSA-N 304.325 1.527 0 1 DDAF C[C@@H](NC1CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857761030 KIWHPZKIVYLKTO-MEBBXXQBSA-N 308.332 1.585 0 1 DDAF C[C@@H]1C(=O)CC[C@]2(C)[C@@H]1CC=C1[C@@H](O)[C@H]3C[C@@]12CC[C@]3(O)CO 2356324832 LNZYJSLTBFBUBA-BBDHLFCESA-N 320.429 1.822 0 1 DDAF CC(=O)O[C@@H]1[C@@H]2CC(C)(C)C[C@@H]2[C@](C)(O)[C@]23C[C@]12COC3=O 2356459821 AHLNXJOTDASFJA-XPOZWDIBSA-N 308.374 1.668 0 1 DDAF O=C(O)[C@@H]1[C@H]2c3ccccc3[C@H](O)[C@@]1(C(=O)O)c1ccccc12 104347694 FITUJGMJDXXJQY-YRBFXIGRSA-N 310.305 1.902 0 3 DDAF Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCCC1CC1 103230938 DIIHHZJGTKSBTH-UHFFFAOYSA-N 319.386 1.838 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2cc(C)c(N3CCNCC3)cc21 28765609 QMFVRDKCGGJCNO-UHFFFAOYSA-N 315.373 1.438 0 1 DDAF Cn1ncc(N2CC[C@@H](CNC(=O)c3ccsc3)C2)cc1=O 23340079 BZGVSZOETQQTFH-NSHDSACASA-N 318.402 1.098 0 1 DDAF CC(=O)O[C@@H]1CCN2CCC[C@@H]3C(=O)C[C@@H]4[C@H]1[C@@]32C[C@H](C)[C@H]4O 2356539221 GTFUJLHSAUGZAA-NETPTKNUSA-N 321.417 1.379 0 1 DDAF C[C@@H](C[C@@H](C)C(=O)O)C(=O)N1c2ccccc2C[C@H]1C(=O)O 39397336 QYGJWRUSSRDNLQ-CWSCBRNRSA-N 305.330 1.776 0 1 DDAF Cc1cc(O)c2c(c1-c1cc(=O)cc(O)o1)C[C@H](O)CC2=O 14611482 SQMZXYVVQDCFMJ-QMMMGPOBSA-N 302.282 1.516 0 1 DDAF biogenic COc1ccc([C@@]2(O)c3c(O)cccc3NC(=O)[C@@H]2OC)cc1 13459705 RKXDYKMWUHSLGF-DOTOQJQBSA-N 315.325 1.604 0 1 DDAF biogenic O=C1NCC(=O)N(Cc2ccco2)[C@@H]1Cc1c[nH]c2ccccc12 71296186 HPNMYXBNZOSXKO-MRXNPFEDSA-N 323.352 1.831 0 1 DDAF COCCNC(=O)c1cnc(NCC2CC2)nc1-c1ccco1 82142834 BJYBHIZAGLVFAL-UHFFFAOYSA-N 316.361 1.935 0 1 DDAF CC(=O)OCC1=C2C=C[C@](C)(O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 238740058 LQDDEDJLTRMOTI-IKYOHUOBSA-N 306.358 1.755 0 1 DDAF CCOC(=O)[C@@H]1[C@H](C(=O)O)CN(C)[C@H](C)[C@@]1(O)c1ccccc1 299825046 VRJCHXUIDSFBMX-MBMVNNNZSA-N 321.373 1.088 0 1 DDAF COC(=O)[C@@H]1CSC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587413737 JJQDHHQICJUMHB-BONVTDFDSA-N 307.371 1.817 0 1 DDAF Oc1ncnc2[nH]c(-c3cnc4ncnn4c3C(F)F)nc12 587128514 OGBOJZXUVKJLEG-UHFFFAOYSA-N 304.220 1.101 0 1 DDAF Cc1cncc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12 587205197 ZJPSGKILWOCDOZ-SNVBAGLBSA-N 303.366 1.345 0 1 DDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccnc(N)c2[nH]1 586961993 NEUKDLIPPHEQEW-RXMQYKEDSA-N 303.351 1.471 0 1 DDAF O=C(/C=C/c1ccccc1C(F)(F)F)N1C[C@@H](O)[C@H](O)C1 1772634784 XGAZABCUZDZDDO-IEVRTODYSA-N 301.264 1.283 0 1 DDAF Oc1cc(N2CCN([C@H]3CCc4ccccc43)CC2)nc(O)n1 1857613065 MAGXXKTYNHPZIU-AWEZNQCLSA-N 312.373 1.697 0 1 DDAF CC(C)Oc1cc(-c2cncc(-c3nn[nH]n3)c2)ccc1C(N)=O 1857616736 YXYNMHMVPRQKBT-UHFFFAOYSA-N 324.344 1.815 0 1 DDAF CO[P@@](=O)(CC[C@H](N)C(=O)O)Oc1cccc(C(=O)O)c1 113014366 KCMNUYNOYJNICV-CWKPULSASA-N 317.234 1.405 0 1 DDAF COC(=O)C1=CO[C@H](OC(C)=O)[C@@H]2[C@@H]1C[C@@H](OC(C)=O)[C@@H]2C 2356541466 UJVSCOPJNGPMCR-SDSNMYKRSA-N 312.318 1.167 0 1 DDAF C[C@H](O)NC(=O)C1=C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 2356678115 TUOUOVJHILDBDM-FSBGKCOPSA-N 311.385 1.503 0 1 DDAF O=C1[C@@H]2CCC[C@H](O)[C@@H]2N=C2c3[nH]c4ccccc4c3CCN12 2356766206 OTTKNTKQOGNJAK-VHDGCEQUSA-N 309.369 1.842 0 1 DDAF COC1=CC(=O)O[C@@]1(O)[C@H](C)CNc1ccccc1C(=O)O 2356875105 ZZJZRTHZDVYXHB-PSLIRLAXSA-N 307.302 1.209 0 1 DDAF O=C1c2cc(O)cc(O)c2O[C@H](O)[C@H]1c1ccc(O)c(O)c1 6862947 WBGKMAVZYFBMQE-WFASDCNBSA-N 304.254 1.186 0 1 DDAF biogenic O=C1[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc2N1Cc1ccccc1 35089216 VYPOTFMGFCVYCA-PBHICJAKSA-N 322.364 1.809 0 1 DDAF COCCCCOc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)cc1 45300199 GWKARHKJPUIMRJ-UHFFFAOYSA-N 320.345 1.165 0 1 DDAF N[C@H](C(=O)O)[C@@H](Cc1cccc(Br)c1)C(=O)O 40833637 LJINNJANIFOCAG-BDAKNGLRSA-N 302.124 1.104 0 1 DDAF CN1CCN(c2nc(Nc3ccccc3)c3cn[nH]c3n2)CC1 96928132 MBJTXSZAOYIPJR-UHFFFAOYSA-N 309.377 1.848 0 1 DDAF CN(C)c1ncnc2sc3c(=O)n(-c4cccnc4)cnc3c12 95559346 TVAGYXZVJAXQPR-UHFFFAOYSA-N 324.369 1.851 0 1 DDAF COc1ccc(C)cc1C(=O)CCc1nc2c[nH]c(=N)[nH]c-2n1 587787320 NVJUYVBHARTJQQ-UHFFFAOYSA-N 311.345 1.850 0 1 DDAF Cc1ccc2c(ccc3nc(CNCCNCC(=O)O)[nH]c32)n1 587228655 GATWZIRIAMAWLZ-UHFFFAOYSA-N 313.361 1.183 0 1 DDAF O=C(O)[C@@H](O)[C@H](O)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586886305 FIHQOPQJZIJSCE-YUMQZZPRSA-N 324.642 1.714 0 1 DDAF CS(=O)(=O)c1ccc2nc(-c3c(N)cccc3O)[nH]c2c1 587250470 PMFITDBDMVYFMO-UHFFFAOYSA-N 303.343 1.921 0 1 DDAF COC(=O)c1cccc(F)c1[C@@H]1c2nn(C)cc2CCN1C 963956588 YUWJBWOKHWZXNZ-OAHLLOKOSA-N 303.337 1.923 0 1 DDAF O=c1[nH]c(-c2ccccc2)cn2c(=O)n(-c3ccc(O)cc3)nc12 1772577711 KXUTUXRBHLNIBK-UHFFFAOYSA-N 320.308 1.546 0 1 DDAF Cc1ccc(C(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1 13140053 AFHPWODMQGXJFV-RGCMKSIDSA-N 308.330 1.389 0 1 DDAF CC1=C/C(=C\CCCN2CCCC[C@]23C=C(C)C(=O)N3)NC1=O 14636784 YMXRBZVJOJYAFJ-YLRAASNFSA-N 315.417 1.985 0 1 DDAF endogenous,in-man C/C=C/O[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 16958681 RSCYQPRGEVQBEZ-OIKAEKJGSA-N 300.351 1.933 0 1 DDAF Nc1nc2c(s1)C[C@@H](N1CCN(c3ccccn3)CC1)CC2 4632490 FPNSOJRXMGJRFL-LBPRGKRZSA-N 315.446 1.800 0 1 DDAF CNC(=O)N(C)[C@H]1c2ccccc2S(=O)(=O)c2ncccc21 28015534 ZOBDSUNINWOZSM-ZDUSSCGKSA-N 317.370 1.588 0 1 DDAF CC(=O)O[C@@H](C=C(C)C[C@H]1C=C(C)C(=O)O1)CC1=CC(=O)OC1 2356454820 YTQNOKOAXNFOOQ-GJZGRUSLSA-N 320.341 2.000 0 1 DDAF O=C([C@@H]1C[C@H](N2Cc3ccccc3C2)CN1)N1CCSC1 28640260 HTPYZQDTTFCUAR-GJZGRUSLSA-N 303.431 1.266 0 1 DDAF CNC1(C(N)=O)CCN(CCCC(=O)c2ccc(F)cc2)CC1 27561271 UWCGUBKBOZGZSK-UHFFFAOYSA-N 321.396 1.328 0 1 DDAF COc1ccc2c3c1O[C@H]1[C@@H](F)C=C[C@@]4(O)[C@@H](C2)NCC[C@]314 31904977 TZHVOBGLYHLKNY-NZQXGWJPSA-N 303.333 1.251 0 1 DDAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@H]2c1ccc(OC)cc1 71334845 WQOWSHAOTSOJFC-WMLDXEAASA-N 318.325 1.799 0 1 DDAF O=C(O)c1ccn(-c2cc3c(=O)n(O)c(O)nc3cc2Cl)c1 34633887 SFGQFQDVSGOQCB-UHFFFAOYSA-N 321.676 1.482 0 1 DDAF NC(=O)c1n[nH]nc1NC(=O)Nc1cccc(C(F)(F)F)c1 40833782 MHUXZNRUQSVACI-UHFFFAOYSA-N 314.227 1.566 0 1 DDAF Cc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)OCCN)co1 82070661 REEORZVELJBSLF-NSHDSACASA-N 317.345 1.270 0 1 DDAF CC[C@H](C)[C@H](CO)NC(=O)[C@@]1(C)CON=C1c1ccccc1 299878201 INXCSOMNIHBXGM-JDFRZJQESA-N 304.390 1.950 0 1 DDAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nc[nH]n1 587872699 ROXYASWXVUWCJD-UHFFFAOYSA-N 301.281 1.895 0 1 DDAF OC[C@H](O)[C@H](O)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586890365 NVZQLXXAEKNBOI-CBAPKCEASA-N 310.659 1.622 0 1 DDAF NS(=O)(=O)c1c[nH]c(-c2nc3c(ccc4ncccc43)[nH]2)c1 586929808 JYYYTAFREXHQTA-UHFFFAOYSA-N 313.342 1.754 0 1 DDAF CCNC(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccn1 167566422 UWRZLCYAVULWFF-UHFFFAOYSA-N 312.373 1.384 0 1 DDAF C[C@@H](CO)NC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12 1772604135 HXHYZXUIKFXLHE-JTQLQIEISA-N 312.329 1.213 0 1 DDAF COc1ccc(-c2nnc3nnc(-n4nc(C)cc4C)nn23)cc1 1772606127 ROHQKUZUOHDHDA-UHFFFAOYSA-N 322.332 1.392 0 1 DDAF COC(=O)C1=C(C)n2nnnc2N[C@@H]1c1ccc(Cl)cc1 13123443 PVRNZMVJASLXSP-LLVKDONJSA-N 305.725 1.897 0 3 DDAF CSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C 13493995 SKDHZLVHBMCDJG-UHFFFAOYSA-N 301.335 1.575 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)Oc1ccccc1 169304196 ROUFGCVCZAEZFE-QQURXWMSSA-N 323.348 1.645 0 1 DDAF NS(=O)(=O)c1cc(-c2nc(-c3ccccn3)no2)cs1 113708502 IOMCGKRBBIZMQE-UHFFFAOYSA-N 308.344 1.508 0 1 DDAF Cc1cn2c(N)c(Cl)cc(C(=O)NCC3CCNCC3)c2n1 6716336 OKFGYYBZAZENKT-UHFFFAOYSA-N 321.812 1.608 0 1 DDAF CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1N 1508293 YCMNWPRRMQGMOI-UHFFFAOYSA-N 305.359 1.642 0 3 DDAF O=C(Cn1c(=O)oc2ccccc21)NC(=O)NCc1ccco1 2660523 GJZHWYNKYHIYGV-UHFFFAOYSA-N 315.285 1.214 0 3 DDAF C[C@@H]1O[C@H](OCCCCCCC=CC(=O)O)[C@@H](O)C[C@@H]1O 2356433251 CYRZSEWKKCHVSI-ABHRYQDASA-N 302.367 1.451 0 1 DDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](O)[C@H](OC(=O)CC)[C@@H](C1)N2C 2356434147 HGOLJZZEGFBRMR-BUONHZGMSA-N 311.378 1.024 0 1 DDAF COc1ccc2c(c1)O[C@H]1Oc3cc(O)cc(O)c3C(=O)[C@]21O 2356383263 HCJSOAMZXSBLRM-JKSUJKDBSA-N 316.265 1.288 0 1 DDAF CC(C)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3ccccc32)[C@@H]1O 2356298306 QDSNZYYTCPZIGM-QCODTGAPSA-N 303.362 1.060 0 1 DDAF N=C(N)c1cccc(-c2cc(-c3cc(C(=N)N)ccn3)on2)c1 103228065 RAKOMGPTNQFCMH-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF CC(=O)SC[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C(=O)O 27319810 WOZSBKHGDQIXPZ-TVQRCGJNSA-N 307.371 1.945 0 1 DDAF CCCS(=O)(=O)c1ccc(Cl)cc1[C@@H]1NC(=O)NC1=O 28227229 HLFTUZASEDOBHI-JTQLQIEISA-N 316.766 1.404 0 1 DDAF c1ccc2c(c1)CCC[C@@H](CNCCCNC1=NCCCN1)O2 26639462 BVCRGDVVCXWNGW-INIZCTEOSA-N 316.449 1.689 0 1 DDAF O=C(NCc1ccccc1)c1nc(-c2ccccn2)nc(O)c1O 147959531 XYIHKPDIWXTFKR-UHFFFAOYSA-N 322.324 1.880 0 1 DDAF O=C1c2cc3c(cc2O[C@H]2CCCN12)C(=O)N1CCC[C@H]1O3 33967654 LROCDSNASXOHAQ-OKILXGFUSA-N 300.314 1.596 0 1 DDAF N=c1[nH]c2nc([C@]3(N)C[C@@H]3c3ccccc3F)nc-2c(Cl)[nH]1 587156397 NBSXUWYSBNJHGT-UOWDBTKRSA-N 318.743 1.851 0 1 DDAF CC(C)(C)OC(=O)NC[C@H]1Cc2nc3nc(O)nc(O)c3cc21 587553978 IHXXQGXYGHIRCK-SSDOTTSWSA-N 318.333 1.600 0 1 DDAF CC(C)[C@]1(c2c[nH]c(C(=O)O)c2)c2c(cnn2C)CCN1C 963953637 BOXLDPIXAFPQLB-INIZCTEOSA-N 302.378 1.834 0 1 DDAF Cn1cc([C@@]2(C)NCCc3cc(Cl)ccc32)c(=O)n(C)c1=O 963381340 VSCYSNXMAUJAKW-INIZCTEOSA-N 319.792 1.147 0 1 DDAF COc1cc(O)c2c(c1)[C@H](O)[C@H]1C[C@@](C)(OC)OC[C@H]1C2=O 14693359 VMMAWQXIQXLFRX-VAECKANCSA-N 308.330 1.646 0 1 DDAF CC(=O)[C@@]1(C(=O)NCc2ccccc2)CC(c2ccccn2)=NO1 201486996 DHGMYQPGPQSHFP-GOSISDBHSA-N 323.352 1.850 0 3 DDAF O=C(O)[C@H]1CCCC[C@H]1C(=O)NCc1cn2ccccc2n1 6530596 VROWIWYEWQCMRD-OLZOCXBDSA-N 301.346 1.842 0 3 DDAF O=C1CO[C@@H]2CN(Cc3ccncc3)C[C@H]2N1Cc1cccnc1 2356286427 UJBMDUFEIQSRTE-IAGOWNOFSA-N 324.384 1.088 0 1 DDAF C[C@@H](NC(=O)CSc1nnc(O)nc1O)[C@H]1C[C@@H]2CC[C@@H]1C2 101584460 QYRXYOSFSMCGSU-ZYUZMQFOSA-N 324.406 1.316 0 1 DDAF Cc1nc2ncnn2c2c1CCN2CCOC(=O)c1cccnc1 28018510 XIAIYUKGIRBFMI-UHFFFAOYSA-N 324.344 1.047 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)C2=C1[C@H](C)C[C@@H]1OC(=O)[C@@H](C)[C@@H]1C2 2356516263 QUPCKACZDGAAHD-PDWPZUAPSA-N 308.374 1.977 0 1 DDAF COc1ccc2ccccc2c1C(=O)N[C@H](CC(=O)O)C(=O)O 28381054 UKXIBFDCQYTXSH-LLVKDONJSA-N 317.297 1.506 0 1 DDAF C[C@@H](O)C[C@H]1CCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 2356786969 BDIMOFXUGOWADY-BXKDBHETSA-N 308.330 1.690 0 1 DDAF CN1CCN(C(=O)c2nn(C)c3c2CCc2sccc2-3)CC1 21540092 LDDDZPQCQMFAMN-UHFFFAOYSA-N 316.430 1.635 0 1 DDAF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](O)CC=C(C)[C@H]2[C@H]2OC(=O)[C@H](C)[C@H]12 238734247 PLVZMXKRJMWMNE-VTCLEGGFSA-N 308.374 1.833 0 1 DDAF CS(=O)(=O)N1CCN(c2noc3cccc(Cl)c23)CC1 299831402 YYVXPQVAPXSFAG-UHFFFAOYSA-N 315.782 1.563 0 1 DDAF Cc1nc(O)nc(S)c1-c1ccc2c(O)nc(O)nc2n1 587563587 UECNQXMWNLLWFG-UHFFFAOYSA-N 303.303 1.196 0 1 DDAF CC(C)C[C@H](O)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586900678 JCCTVLJKOFXFMY-ZDUSSCGKSA-N 311.407 1.893 0 1 DDAF O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NC1CCCCCC1 423024 CPJLYURHVVPBMP-UHFFFAOYSA-N 321.402 1.590 0 3 DDAF Nc1nc(S)c2c(N)n[nH]c2c1C(=O)Nc1ccccc1 5543602 YVBSMVBBSHVSDF-UHFFFAOYSA-N 300.347 1.663 0 1 DDAF CS(=O)(=O)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2 169332867 RXCDCVYRSFPGHQ-UHFFFAOYSA-N 314.366 1.880 0 1 DDAF Cc1ccn2c(=O)nc(SCC(=O)N3CCCC3)nc2c1 4503754 LYPMDGQOZHHGEX-UHFFFAOYSA-N 304.375 1.112 0 3 DDAF c1nc([C@H]2CCCNC2)cc(N2C[C@H]3C[C@H]4C[C@@H](C3)N[C@H]2C4)n1 1857590152 ZJAHGJIOLORDQJ-QHLBIMPKSA-N 313.449 1.868 0 1 DDAF COC(=O)c1cc2c(nc1C)-c1ccccc1OS2(=O)=O 1618850 DKPJQYKUOOFOJB-UHFFFAOYSA-N 305.311 1.925 0 1 DDAF CCOC(=O)CNC(=O)CSc1nc2cccnc2n1CC 4853313 CLRHIQLCUVIJFY-UHFFFAOYSA-N 322.390 1.223 0 3 DDAF CC[C@@H](C)NCC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1 27886771 AEAYRQTZTJRUON-LLVKDONJSA-N 302.378 1.627 0 1 DDAF Cn1c(-c2ccco2)nn([C@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c1=S 101070751 JFYUOYIRFCTBPK-VIRWGQHYSA-N 307.331 1.466 0 1 DDAF COc1c(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)cnn1C 103247130 OZBHYLGYXXYEMV-VAEPEXGYSA-N 305.378 1.098 0 1 DDAF CS(=O)(=O)c1c(Cl)cc(Cl)cc1[C@H]1NC(=O)NC1=O 28226684 JTOZBIIWPYRCRY-SSDOTTSWSA-N 323.157 1.277 0 1 DDAF CC(C)NC(=O)N1CCN2C(=O)N(Cc3cccnc3)C[C@@H]2C1 2356297949 FFBWRLKOACYMRL-AWEZNQCLSA-N 317.393 1.121 0 1 DDAF COc1ccc2nc3n(c2c1)[C@H](CNC(=O)NC(C)C)COC3 2356299220 CBIHQCIMWDREGN-LLVKDONJSA-N 318.377 1.824 0 1 DDAF CC1=C2C[C@@]34C[C@@](C)(O[C@]3(O)[C@@]3(O)CO[C@@H](C3)C4=O)[C@H]2CC1 2356476759 JSHVBRIPINRJRD-DQEXQMHNSA-N 306.358 1.073 0 1 DDAF N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12 2356818804 DWRBETQDCYLCJR-NMFUWQPSSA-N 316.336 1.188 0 1 DDAF O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@@H]12 2356858577 TVKAUQPHTOGBAP-YGNMPJRFSA-N 305.359 1.144 0 1 DDAF COc1cccc2c1[C@]13CCN[C@H](C2)[C@]1(OC)CCC(=O)C3 64415733 HNHCUOKZVSPABQ-KBAYOESNSA-N 301.386 1.989 0 1 DDAF O=C1c2cc(O)cc(O)c2O[C@H](O)[C@@H]1c1ccc(O)c(O)c1 6862949 WBGKMAVZYFBMQE-DOMZBBRYSA-N 304.254 1.186 0 1 DDAF biogenic Cc1cnc(N2C[C@H](C)O[C@H](C)C2)nc1N[C@H]1CCSC1=O 82203428 QOXZUXWVLJBSKC-TUAOUCFPSA-N 322.434 1.843 0 1 DDAF CC(=O)N[C@@H]1CCN(c2ncc(C)c(NC3CCCC3)n2)C1 82203006 UNKLKKPMYICRLP-CQSZACIVSA-N 303.410 1.854 0 1 DDAF N=C(N)c1cccc(-c2cn(-c3cc(C(=N)N)ccc3O)nn2)c1 45301159 GIOVDHMFMCSENG-UHFFFAOYSA-N 321.344 1.208 0 1 DDAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]([C@H]2CCNC2=S)N1 85647673 YHAYSIGUKKXZJH-ICCXJUOJSA-N 315.398 1.745 0 1 DDAF endogenous,in-man Brc1ccc([B@-]2(c3ccccc3)NCCO2)cc1 261182509 WJWLIHAAKWLTIF-OAHLLOKOSA-N 302.988 1.625 0 1 DDAF N=c1[nH]cc2nc(/C=C/S(=O)(=O)c3ccccc3)nc-2[nH]1 586924157 JKQPVNGUQLZDKW-VOTSOKGWSA-N 301.331 1.162 0 1 DDAF COc1cc(-c2nc3c(O)nc(N)nc3[nH]2)cc(Cl)c1O 587046357 PBFNWJMPYAALFL-UHFFFAOYSA-N 307.697 1.675 0 1 DDAF CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccn1 29226374 KWQAKVQLJFWXIX-HNNXBMFYSA-N 314.341 1.691 0 1 DDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CCC4)ccnc32)C[C@@H]1O 27317916 UGYJEOHNWOQMAQ-RWMBFGLXSA-N 304.350 1.036 0 1 DDAF C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccncc3)C[C@H]12 27708099 NRHVTUODZUNMCK-MKPLZMMCSA-N 320.370 1.223 0 1 DDAF CSCCCN(CC(=O)O)C(=O)[C@H](C)CSC(C)=O 27722272 CULZBNYMCVLGBF-SECBINFHSA-N 307.437 1.569 0 1 DDAF CC=CC1=CN2C(=O)c3cc(OC)c(O)cc3N[C@@H](O)[C@@H]2C1 2356827663 INZILOLDAGSVRR-WFASDCNBSA-N 302.330 1.819 0 1 DDAF COc1cccc2oc3c(N4CCC[C@H](N)C4)nc(N)nc3c12 73165792 QHQKQCWIRNOJEX-VIFPVBQESA-N 313.361 1.894 0 1 DDAF CCN1C=CN(CO[C@H](C)[C@H](C)S(C)(=O)=O)/C1=C\N=O 137899883 FCOVSLSJUDMUAD-IESZJLAKSA-N 303.384 1.456 0 1 DDAF O=C1C[C@H](OCc2cn(-c3ccc(F)cc3)nn2)[C@H]2CO[C@@H]1O2 1911582639 YVUVKFBDBWMNSK-RRFJBIMHSA-N 319.292 1.006 0 1 DDAF COCCc1cc(C(F)(F)F)nc2nc(N)c(C(N)=O)cc12 95556810 VPRSQFOIOYIMQU-UHFFFAOYSA-N 314.267 1.519 0 1 DDAF NCCCn1c2ccc(C(N)=O)cc2nc1[C@H]1CC[C@H](O)CC1 653863986 XJERPGWSYRLFFC-AULYBMBSSA-N 316.405 1.503 0 1 DDAF C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NCN1CCCCC1 653804890 GJPZZIANRWWLDZ-AUECHBEKSA-N 315.417 1.764 0 1 DDAF CNC(=O)[C@H]1C[C@@H]1c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587236164 TZSDFCYZQHWIKA-IMJSIDKUSA-N 319.674 1.826 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cccnc2[nH]1 587231758 PUTXVWAHAOKTNH-VXGBXAGGSA-N 302.378 1.994 0 1 DDAF COC(=O)[C@]1(C)COCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587411451 JHCXKIGEUCODSJ-IRXDYDNUSA-N 319.357 1.881 0 1 DDAF NC(=O)COc1ccccc1[C@@H]1NCCc2nc3ccccn3c21 962979847 ANXQIHKWFWJJSY-KRWDZBQOSA-N 322.368 1.434 0 1 DDAF O=c1ccc(S(=O)(=O)c2cc3ccc(Cl)cc3[nH]2)n[nH]1 11536205 YCAYZFGZUUVLMY-UHFFFAOYSA-N 309.734 1.737 0 1 DDAF O=C(O)[C@@H](O)c1ccc(-c2ccc([C@H](O)C(=O)O)cc2)cc1 169721348 KUFHWFIGRQZWED-KBPBESRZSA-N 302.282 1.590 0 1 DDAF O=C1CCN1c1cc(Cc2n[nH]c(=O)c3cccnc23)ccc1F 167182011 ZTYUDAMXDJVAFE-UHFFFAOYSA-N 324.315 1.785 0 1 DDAF O=C(NC1CCCCC1)N(Cc1ccccn1)n1cnnc1 1857752566 IZKRPFKYNJGKMD-UHFFFAOYSA-N 300.366 1.854 0 1 DDAF CN(C)CCNC(=O)Cc1c(C(=O)O)n(C)c2ccccc12 2456250 CCGZJDDMHMBMDT-UHFFFAOYSA-N 303.362 1.097 0 3 DDAF COc1cc2c(c3oc(=O)cc(CCO)c13)[C@H]1C=CO[C@H]1O2 6017709 OECIBMLUZYCUSQ-ABKXIKBNSA-N 302.282 1.682 0 1 DDAF biogenic Cc1cc(C)c2[nH]c(=O)c(CN3CCC[C@](O)(CO)C3)cc2c1 72458746 FQRXMAGIXPRRHV-GOSISDBHSA-N 316.401 1.464 0 1 DDAF COc1cc2ccc(=O)oc2c(O)c1OC(=O)[C@@H](O)C(C)C 14776292 KNMWMTGTRZAAGR-NSHDSACASA-N 308.286 1.430 0 1 DDAF biogenic O=C(NC1CCCCC1)c1nc(-c2cnccn2)nc(O)c1O 84704499 FZJKVEJFWHRRQU-UHFFFAOYSA-N 315.333 1.407 0 1 DDAF CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1[C@@H](N)C(=O)OC 84541443 NGJURBCGABDFKD-JJRVBVJISA-N 304.390 1.313 0 1 DDAF OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H]1O 95562677 HEZSVPHGCKGADN-VQHPVUNQSA-N 302.326 1.171 0 1 DDAF COc1ccc(Cn2cnc3c2N[C@H](OC)CNC3=O)cc1 96917307 XZGLXKDIRYKAJK-GFCCVEGCSA-N 302.334 1.068 0 1 DDAF CC(C)CCNC(=O)c1nc([C@@H]2CCCN(C)C2)nc(O)c1O 473086913 IPGCPBKEEVZCDW-LLVKDONJSA-N 322.409 1.473 0 1 DDAF CCNc1ncc(C(=O)NC2CCC(n3cnnc3)CC2)cn1 67884342 YYRQQOUODHNFLO-UHFFFAOYSA-N 315.381 1.414 0 1 DDAF Cn1cnc2cc([C@@H]3NCCc4c(C(=O)O)cccc43)cnc21 963128003 ZCFQXQHXTDGXEA-HNNXBMFYSA-N 308.341 1.902 0 1 DDAF COC[C@@H](O)CNc1nncc(-c2cc3ccccc3o2)n1 12057763 QDJIEJIOONAJLV-NSHDSACASA-N 300.318 1.704 0 1 DDAF CC(=O)Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169320912 PKYVNRLXSSGBRU-UHFFFAOYSA-N 311.297 1.505 0 1 DDAF CCOC(=O)/C=C1/C(=O)N(CC(=O)OC)c2ccc(Cl)cc21 169328914 WFBQSAWGNFAPHD-YRNVUSSQSA-N 323.732 1.806 0 1 DDAF COc1ccc(OCNC(=O)NCc2cnc(C)nc2N)cc1 169349068 UQUVKZLVPPEOJJ-UHFFFAOYSA-N 317.349 1.212 0 1 DDAF CN1CCN(C(=O)CCCn2sc3ccccc3c2=O)CC1 20467418 BWDMYEZZDBIMIE-UHFFFAOYSA-N 319.430 1.617 0 1 DDAF O=C1[C@@H]2CC3C[C@@H]1CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C2 100078528 FJJHRCLHBNAGQE-YFHNAJJPSA-N 324.301 1.158 0 1 DDAF in-vitro CN1c2ccccc2CC[C@H]1CNCCCNC1=NCCCN1 26638962 HSSNXAWJZYJRIN-INIZCTEOSA-N 315.465 1.356 0 1 DDAF CCOC(=O)NC[C@H](c1nnn[nH]1)c1c[nH]c2ccccc12 27856428 VQVJJYRRKBJXTQ-NSHDSACASA-N 300.322 1.559 0 1 DDAF CCC(=O)n1cc(F)c(=O)n(C(=O)c2ccccc2C)c1=O 28763176 YQPBIMAYBGUAAK-UHFFFAOYSA-N 304.277 1.196 0 1 DDAF CCNC(=O)N1C[C@H](F)[C@H](OCc2nc3ccc(F)cc3[nH]2)C1 2356476731 JIIUXBJOBIFIOO-GXFFZTMASA-N 324.331 1.970 0 1 DDAF CC=C(C)C(=O)OC[C@@](O)(CO)c1cc(OC)c(C)cc1O 2356495312 ONPYOOYIFFICNR-INIZCTEOSA-N 310.346 1.399 0 1 DDAF OCC=C1CN2CC[C@]34c5ccccc5N[C@H]3[C@H](CO)[C@H]1C[C@@H]24 2356536374 TWZXGHUORNLMGZ-JCZGSWPSSA-N 312.413 1.354 0 1 DDAF C=C(c1ccccc1OC[C@@H](O)CNC(C)C)n1cncn1 33886622 JCNYZDZUXDAOAB-AWEZNQCLSA-N 302.378 1.535 0 1 DDAF O[C@H]1[C@H](NCCc2cnccn2)c2ccccc2C12CCNCC2 72426812 FKSRGWYJPSPOMN-MSOLQXFVSA-N 324.428 1.346 0 1 DDAF O=C(O)C(=O)CC(=O)c1ncnc2c1ncn2Cc1ccccc1 34817079 XMSACHXVADPVAO-UHFFFAOYSA-N 324.296 1.101 0 1 DDAF CCCc1cc(N2CC[C@H](N)C2)nc2sc(C(N)=O)c(N)c12 45302337 BKBLUMRHFSUZKV-VIFPVBQESA-N 319.434 1.467 0 1 DDAF NC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1 40395338 QMGMALTZHHCWGS-UHFFFAOYSA-N 315.354 1.581 0 1 DDAF in-vivo CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]ncc3c2)cn1 49111041 XLYDLYFDZLEXIN-KBPBESRZSA-N 306.373 1.913 0 1 DDAF CN1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1cccnc1 95894549 HMHJMYVNXCTXRA-IKGGRYGDSA-N 309.369 1.501 0 1 DDAF NS(=O)(=O)c1c(F)c(F)c(SCC(=O)O)c(F)c1F 95590297 GIYUNGDCOATLAT-UHFFFAOYSA-N 319.257 1.067 0 1 DDAF CS(=O)(=O)N1CCN(c2noc3c(Cl)cccc23)CC1 299827831 PTEGDLASILMWHE-UHFFFAOYSA-N 315.782 1.563 0 1 DDAF CN(C)CCOc1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1 586912611 DRTDMBFHMKXNKS-MRXNPFEDSA-N 319.405 1.963 0 1 DDAF CC[C@]1([C@@H](N=O)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428133 HTPAFVLSQKHFEQ-OOVXXXAESA-N 319.313 1.899 0 1 DDAF COc1ccc(OC)c(-c2ccc3c(O)nc(O)nc3n2)c1O 587559758 NKCZUWDXQSRSDF-UHFFFAOYSA-N 315.285 1.826 0 1 DDAF CCNC(=O)CCc1nc2ccc(C(=O)OC)c(OC)c2[nH]1 587230441 JTATXOZLOVAOKM-UHFFFAOYSA-N 305.334 1.427 0 1 DDAF CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)NC(=N)N)c1 1857757900 CYOWXHSZAXSGDN-UHFFFAOYSA-N 310.785 1.626 0 1 DDAF CCCCC[C@]1(c2ccccc2)NC(=O)N(S(C)(=O)=O)C1=O 13586414 FUJPSZOKUJZTDH-OAHLLOKOSA-N 324.402 1.974 0 1 DDAF O=c1n(CCCCNCc2ccccn2)c(O)c2n1CCC2 169725407 SQAVGULBHZSXJE-UHFFFAOYSA-N 302.378 1.267 0 1 DDAF O=C(CNCc1cccnc1)Nc1cc2ccccc2oc1=O 1857542563 LZLOQQUWAYSSLC-UHFFFAOYSA-N 309.325 1.916 0 1 DDAF CCc1c(OC)cc2c(c1O)C(=O)CC[C@@]21C[C@@H](O)C(=O)O1 1857548212 PDJSZHDYTSMZSW-BDJLRTHQSA-N 306.314 1.443 0 1 DDAF C[C@H]1COCC[C@@H]1Oc1ccnc2sc(C(N)=O)c(N)c12 1857590965 NNJLJZUAWYWYEP-YUMQZZPRSA-N 307.375 1.781 0 1 DDAF COc1ccc(C2=NN(CC(=O)N3CCCC3)C(=O)CC2)cc1 221012 KIOPTMZTFYHHFK-UHFFFAOYSA-N 315.373 1.644 0 1 DDAF CN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1 6859594 KDUYVBIDYRNSPX-UHFFFAOYSA-N 300.361 1.261 0 3 DDAF CC(=O)O[C@H]1CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34 59588050 HZLPPNUEKCCNEJ-OTJKEOIZSA-N 306.406 1.413 0 1 DDAF biogenic,in-vitro CN1CCN(CC(=O)[C@@](O)(c2ccccc2)C2CCC2)CC1 22940294 ONUOSNVRINVAGR-GOSISDBHSA-N 302.418 1.491 0 1 DDAF COCCOc1ccc2c(=O)nc(N3CCOCC3)oc2c1C 28713168 RJTPTCOONQDANC-UHFFFAOYSA-N 320.345 1.358 0 1 DDAF CC(=CCC[C@]1(C)OC(=O)[C@@H]2[C@@H](C)CC(=O)[C@]21O)CCCO 2356503431 HTENAHYQRMBCHT-CSFVBSKPSA-N 310.390 1.757 0 1 DDAF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](O)[C@]3(C)[C@H](OC(C)=O)[C@@H]12 15115880 SIPZPOSXKDFDJR-CZMSSJBRSA-N 308.374 1.833 0 1 DDAF biogenic O=C(CN1CCOCC1)Nc1ccc(CN2CCCC2)cc1 38419373 HMOOKILQGIUQCP-UHFFFAOYSA-N 303.406 1.553 0 1 DDAF CO[C@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1 14643585 ITWRRUUKFUXICF-HOTGVXAUSA-N 318.281 1.840 0 1 DDAF biogenic O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)CCc1cnccn1 45392295 GFHLWWHOLUWZLZ-HNNXBMFYSA-N 322.368 1.279 0 1 DDAF CC1(C)C=C(C(=O)NCCCNCc2ccncc2)C(C)(C)N1 40631945 OMLMZNQBHZGABZ-UHFFFAOYSA-N 316.449 1.764 0 1 DDAF CC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3C)C1 82195978 ICAZTLXIAFLSEF-UHFFFAOYSA-N 322.368 1.833 0 1 DDAF CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)Nc1ccccc1 96917583 DSYBPNGSSYYLJB-AVGNSLFASA-N 320.345 1.008 0 1 DDAF Cc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3[C@H]2CCOC2)cs1 299843558 UBYGXJYCSUBXCW-MELADBBJSA-N 307.419 1.416 0 1 DDAF Nc1ncnc2[nH]c(CNC(=O)c3cc4c(s3)CCC4)nc12 587035392 SVXXHEXKXUPRRM-UHFFFAOYSA-N 314.374 1.415 0 1 DDAF Cc1cc(Br)cc2nc([C@@H](O)[C@H](O)CO)[nH]c12 586889206 LTXPGNMTSIHDAI-SCZZXKLOSA-N 301.140 1.020 0 1 DDAF C[C@@H](Cc1cccc(N)c1)NC[C@H](O)c1cc(O)cc(O)c1 1772616589 YSDUJIGQJOLYND-GTNSWQLSSA-N 302.374 1.934 0 1 DDAF COC(=O)[C@@](O)(CC(=O)Nc1ccccc1OC)C(F)(F)F 5918896 FPAZHQWLIJZGDT-LBPRGKRZSA-N 321.251 1.490 0 3 DDAF CN(C)C(=O)CSc1nnc(-c2ccc3nc[nH]c3c2)o1 5625550 OINUDTGSTJMRBS-UHFFFAOYSA-N 303.347 1.793 0 1 DDAF CC(=O)Nc1c(C(=O)N2CCN(C)CC2)oc2ccccc12 15727953 WNZRODVKHYJKCD-UHFFFAOYSA-N 301.346 1.779 0 1 DDAF CN1CCN(c2cc3c(-c4ccccc4)n[nH]c3cn2)CC1=O 205263041 DEZYGXDDIFJJNH-UHFFFAOYSA-N 307.357 1.903 0 1 DDAF O=C(O)C[C@H]1CCC(=O)[C@H]1CC=CCCOS(=O)(=O)O 2356388654 MLUJBNROAVANKK-ZJUUUORDSA-N 306.336 1.212 0 1 DDAF CCNS(=O)(=O)c1ccc2[nH]c3c(c2c1)CN(C(C)=O)CC3 103255664 YIIAYZHOIQOMIN-UHFFFAOYSA-N 321.402 1.371 0 1 DDAF O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1n[nH]c(-c2cccnc2)n1 104253919 XSXBBGJSUKCCMS-RBLKWDMZSA-N 307.313 1.178 0 1 DDAF CC(=O)N1CCOC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1 2356302079 LMOZVRUEVJNHOM-NSHDSACASA-N 304.268 1.727 0 1 DDAF CCN1CCc2c(Br)cc3[nH]c(=O)c(=O)[nH]c3c2C1 27207904 SZDFHXUFOMONKJ-UHFFFAOYSA-N 324.178 1.357 0 1 DDAF CC(=O)SC[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 29568937 JOXYJWCHVDBFQT-YGRLFVJLSA-N 321.398 1.940 0 1 DDAF Cc1noc([C@H](C)NS(=O)(=O)c2ccccc2)c1C(=O)O 2356530379 BSARADMGKOUVBD-VIFPVBQESA-N 310.331 1.721 0 1 DDAF NC(=O)[C@@H]1C[C@H](Cc2ccccc2)N[C@@]12C(=O)Nc1ccccc12 504173929 CSEPEFGIDFCTIP-ZUEVXXBESA-N 321.380 1.540 0 1 DDAF biogenic CCSCCNc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C 82203299 AIKBZXCYMPVTGP-GFCCVEGCSA-N 323.466 1.652 0 1 DDAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1[C@@H](O)[C@@H](O)[C@@H]2O 238767031 AJIPIJNNOJSSQC-VCWNUMGPSA-N 304.386 1.551 0 1 DDAF CCC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)CC 95894804 VSIVZVLAUDCIRJ-JJRVBVJISA-N 302.374 1.509 0 1 DDAF CN1[C@@H](C(=O)NCC2CC2)C[C@H]2CN(Cc3ccsc3)C[C@@H]21 299842626 WBCGQCJDEJVNMS-XHSDSOJGSA-N 319.474 1.779 0 1 DDAF Nc1ccc(C(=O)CCc2nc3c(O)nc(S)nc3[nH]2)cc1 587251162 ABXPBEQWQMHNTR-UHFFFAOYSA-N 315.358 1.745 0 1 DDAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccnc(O)c2[nH]1 587223191 AJGSVKWINRJTFX-JTQLQIEISA-N 312.329 1.747 0 1 DDAF Cc1cc(C)n(C[C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)n1 963551232 MNILIEBVYODDNG-GJZGRUSLSA-N 315.373 1.854 0 1 DDAF CC[C@H]1CN(CC(=O)N[C@@H](C)CO)Cc2cc(OC)ccc2O1 11782608 MCAGUZYIHGOCAJ-JSGCOSHPSA-N 322.405 1.165 0 1 DDAF CCNC[C@@H]1[C@H]2C=C[C@H]3[N@]([C@@H]2[C@H](C)c2ccc(C=O)cc2)[C@@]13O 2356362902 IFAZLNOCZCRQAO-RPDYLUGHSA-N 312.413 1.769 0 1 DDAF Cc1cc(=O)oc2cc(OC[C@H](O)Cn3ccnc3)ccc12 4937284 MSLYKCKOZBEHEE-GFCCVEGCSA-N 300.314 1.738 0 3 DDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCC2CCCCC2)[C@@H]1O 2356296722 NPYGOFCEVYXHRG-XAJHFOFHSA-N 321.421 1.387 0 1 DDAF CC[S@](=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26576020 UXTRGYDURMSHAK-LAJNKCICSA-N 310.375 1.275 0 1 DDAF CCNC(=S)NCCn1nc(-c2ccccc2)ccc1=O 27212604 WAHITKLLTOHKRG-UHFFFAOYSA-N 302.403 1.394 0 1 DDAF COc1cc([C@@H]2C(=O)O[C@@H](c3ccc(O)cc3)[C@H]2O)ccc1O 2356510704 IURPCPWDIFQANJ-JYJNAYRXSA-N 316.309 1.849 0 1 DDAF C1=C[C@H]2[C@H](N=C1)[C@H]1CC[C@H]2N2CC=c3c([nH]c4ccccc34)=C12 2356834433 WBCHTVYHPKDSGX-AHCXZYCDSA-N 301.393 1.790 0 1 DDAF Cn1c2c(c(=O)c3ccc4c(c31)OCO4)C[C@H](C(C)(C)O)O2 3650614 BMARQBOZFYXSII-LLVKDONJSA-N 303.314 1.342 0 1 DDAF biogenic Nc1c2c(=O)[nH]c(C3CCNCC3)cc2nn1-c1ccccc1 72112426 HPNHVYWLLUFGKW-UHFFFAOYSA-N 309.373 1.763 0 1 DDAF O=C1c2ccccc2C(=O)N1Cc1c(-c2ccccc2)no[n+]1[O-] 34645709 BBLVJVMMQBZDDY-UHFFFAOYSA-N 321.292 1.771 0 1 DDAF O=C(Nc1cccc(-c2nn[nH]n2)c1)c1ccc2cn[nH]c2c1 221898084 VAAIHNVSPHYQIM-UHFFFAOYSA-N 305.301 1.995 0 1 DDAF Cc1cnc2[nH]c([C@@H](CC(N)=O)NC(=O)CC(C)C)nc2c1 587204918 UVTXXKFYHGHCSF-LLVKDONJSA-N 303.366 1.345 0 1 DDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2nc(Cl)c[nH]c-2n1 586962284 PDNPLVYVXVOABO-BYPYZUCNSA-N 323.769 1.889 0 1 DDAF Nc1cc(C(=O)O)ccc1Cc1nc2c(O)nc(S)nc2[nH]1 587250144 IPNVNDYPHQAJRS-UHFFFAOYSA-N 317.330 1.218 0 1 DDAF CCOC(=O)C[C@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587559260 HHDJKKXEPFAMRJ-QMMMGPOBSA-N 303.318 1.494 0 1 DDAF O=C(N[C@H]1CC(=O)N(CC2CCCCC2)C1)c1csnn1 15064210 RUJPKKCUHVCRQX-NSHDSACASA-N 308.407 1.449 0 1 DDAF Cc1cc(S(C)(=O)=O)ccc1C(=O)[C@H]1C(=O)C[C@H]2C[C@H]2C1=O 103273281 JOHHGTSBPZEHQQ-GAJTVXKRSA-N 320.366 1.375 0 1 DDAF CN1[C@H]2CC[C@H](C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C2)N1C 101246213 CMETZZJMYSIMKL-YVSFHVDLSA-N 318.417 1.778 0 1 DDAF CO[P@](=O)(N[C@@H](CCC(=O)O)C(=O)O)c1ccccc1 29319882 GXNJJDKOTVYWOC-FVINQWEUSA-N 301.235 1.059 0 1 DDAF CC(=O)O[C@@H]1C=C(C)C[C@H](O)C2=C(CO)C(=O)O[C@@H]2C=C(C)C1 2356483775 XHKCOBKECLRESI-VHDGCEQUSA-N 322.357 1.180 0 1 DDAF C1=c2c([nH]c3ccccc23)=C2[C@H]3CC[C@@H]([C@H]4CCCN[C@@H]34)N2C1 2356825194 AIIXSQZOCURLOD-MXSMSXNCSA-N 305.425 1.533 0 1 DDAF O[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12 2356858575 TVKAUQPHTOGBAP-FPQZTECRSA-N 305.359 1.144 0 1 DDAF COc1ccc(C(=O)N[C@@H]2CN(C(C)C)CCC[C@H]2O)cc1 15672070 HGXRLZYTQKPNFQ-HZPDHXFCSA-N 306.406 1.659 0 1 DDAF biogenic O=c1c(O)c(-c2cc(O)ccc2O)oc2cc(O)cc(O)c12 14644214 FYNCQVXZKZHSTM-UHFFFAOYSA-N 302.238 1.988 0 1 DDAF biogenic Cc1ccccc1O[C@@H]1c2ccccc2C[C@]1(O)CNCCO 40864865 WGJPAKIMPPHUPQ-MOPGFXCFSA-N 313.397 1.984 0 1 DDAF COCC(=O)Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587562656 BKLPYBMQNBWELS-UHFFFAOYSA-N 308.647 1.735 0 1 DDAF N=c1ncc(-c2cccc(-c3nc4c[nH]c(=N)[nH]c-4n3)c2)c[nH]1 587255055 WYDKQENBLUARQP-UHFFFAOYSA-N 304.317 1.254 0 1 DDAF CC1(C)OC(=O)C(c2nc3cnc(C(F)(F)F)[nH]c-3n2)=C1N 587255427 OENRIKWXOPKQGM-UHFFFAOYSA-N 313.239 1.329 0 1 DDAF COc1cc2c3c(c1)O[C@](CS(C)(=O)=O)(C1CC1)[C@@H](C2)C3=O 587447466 AJUVEDFDCFGMGK-BLLLJJGKSA-N 322.382 1.636 0 1 DDAF Nc1cc(F)c(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1N 587136679 IKDRQSVANVUSKK-UHFFFAOYSA-N 310.296 1.509 0 1 DDAF CC(C)(C)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2n1 587970403 GTCKSVDTDDHZSW-OWUUHHOZSA-N 303.318 1.754 0 1 DDAF CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1 1857614117 REGQKGIIHCRZEE-UHFFFAOYSA-N 324.427 1.741 0 1 DDAF C[C@@H](CC(=O)O)NC(=O)CCCCc1ccc(C(=N)N)cc1 13741886 HXVVIANQBJLRDU-NSHDSACASA-N 305.378 1.663 0 1 DDAF COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341 2031066 RBOXVHNMENFORY-DTKOIPMJSA-N 301.386 1.725 0 1 DDAF COc1ccc(C=CC(=O)O[C@@H]2CC[C@@H](O)[C@H]2O)cc1OC 2356307960 HAHRBNYTEVACNJ-AXAPSJFSSA-N 308.330 1.144 0 1 DDAF CCOC(=O)[C@H]1C(=O)N[C@@]23CCC[C@H]2[C@H]1c1ccccc1O3 104200568 LTBOSOCGPQIKMW-ZCTGUTNYSA-N 301.342 1.968 0 3 DDAF COC(=O)C(C)=C[C@@H](O)c1cc2ccc(O)c(OC)c2oc1=O 2356515068 ZIDPPUOSVSTKAO-GFCCVEGCSA-N 320.297 1.660 0 1 DDAF CN1CCC[C@H]1c1nc(C2=C[C](N3CCOCC3)NC=C2)no1 2356867997 GWOLFOBVDOHPIY-ZDUSSCGKSA-N 316.385 1.158 0 1 DDAF COc1cc2c(cc1O)CCN1CCC3=CC(=O)[C@@H](OC)C[C@]321 15204041 PMTDHONGUOPCID-ROUUACIJSA-N 315.369 1.772 0 1 DDAF biogenic COc1ccc(C[C@@H]2C(=O)NCC(=O)N2Cc2ccco2)cc1 71294857 AXGHPHFQHFGMRX-OAHLLOKOSA-N 314.341 1.358 0 1 DDAF COc1cc(O)c2c(c1)O[C@H](C1(O)CCC(=O)CC1)CC2=O 238734302 FAQZKDGZPCJHSW-AWEZNQCLSA-N 306.314 1.609 0 1 DDAF CNC[C@H]1Oc2c(NC(C)=O)cccc2C(=O)N(C)C[C@@H]1C 95662097 ZFSLFXSPDNRQBX-IINYFYTJSA-N 305.378 1.334 0 1 DDAF COc1ncc([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cn1 963467760 HHRLEFBOQVLKDB-JSGCOSHPSA-N 315.329 1.188 0 1 DDAF c1cc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)n[nH]1 1772584167 TUYBDYWGOHKMRU-UHFFFAOYSA-N 322.376 1.708 0 1 DDAF O=C(Nc1ccccc1F)c1c(O)nc2sccn2c1=O 17224452 WEYCBWFTVJIATQ-UHFFFAOYSA-N 305.290 1.853 0 1 DDAF NC(=O)c1ccc(NC(=O)C(=O)c2c(O)[nH]c3ccccc23)cc1 17858448 LDNJTVDTVRZHLY-UHFFFAOYSA-N 323.308 1.794 0 1 DDAF CC(=O)O[C@@H]1CCC(=O)CO[C@@]1(C)CCC[C@@H](C)C(=O)O 27885114 FCAPRQWXNWVOPO-YVLXSGLVSA-N 300.351 1.947 0 1 DDAF CO[C@]1(C)C(=O)N2[C@H]1N(C(=O)OCc1ccccc1)CC2(C)C 1631577 OWBIWRLEEMMVHR-DYVFJYSZSA-N 318.373 1.991 0 1 DDAF CN(C)CCNC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2 2913108 YDVBTKOIXDMQIT-UHFFFAOYSA-N 320.389 1.487 0 1 DDAF Cc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)C2CCOCC2)cc1 2356286130 UCKXXDYHOVZSCG-LUKYLMHMSA-N 319.401 1.116 0 1 DDAF CC[C@H](C)[C@H](N)C(=O)N1CCCN1C(=O)NCc1ccccc1 28131337 NNWCSHWOUVZXSH-ZFWWWQNUSA-N 318.421 1.719 0 1 DDAF Cc1ccc2cc(CP(=O)(O)O)c(C[C@@H](N)C(=O)O)nc2c1 29392001 BWXNNRXWQGQZPI-LLVKDONJSA-N 324.273 1.175 0 1 DDAF CO[P@](=O)(O)OC[C@@H](CCCCCCCO)NC(C)=O 26638442 HCDXERBXMHCKMI-GFCCVEGCSA-N 311.315 1.587 0 1 DDAF O=C1NC(=O)[C@]2(CCn3c(=O)ccc4cc(Cl)cc2c43)N1 26491663 MDXLAFAZKZDHOT-CQSZACIVSA-N 303.705 1.093 0 1 DDAF O=S(=O)(Cc1nnn[nH]1)c1ccc(-c2ccccc2)cc1 28099785 PYOONQJWYOQSLT-UHFFFAOYSA-N 300.343 1.841 0 1 DDAF O[C@@H]1[C@H](NCC2CCCCC2)[C@H]2CO[C@@H](O2)[C@H]1n1ccnc1 2356486886 IBHCEEWFAYBZAY-LJIZCISZSA-N 307.394 1.079 0 1 DDAF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@H]1CC[C@H](O)[C@@]12COC(C)=O 15115925 CLHPWGWTNTXIQZ-QGQIPHGCSA-N 308.374 1.835 0 1 DDAF biogenic COC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] 96911106 MAJQJKCVIFFRSO-UHFFFAOYSA-N 316.235 1.529 0 1 DDAF NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 95675689 PNFPPQXPTKVRON-BFHYXJOUSA-N 311.357 1.205 0 1 DDAF COc1ccc2c(c1OCCCO[N+](=O)[O-])CO[C@H](C)C2=O 95562546 GOIXRGBMVUNOIA-SECBINFHSA-N 311.290 1.774 0 1 DDAF C[C@H]1CC[C@H](n2cnc(C[C@H](C(=O)O)N3CC[C@H](N)C3)c2)CC1 261180068 VWNRFOAGDPZBET-DARAHFNDSA-N 320.437 1.663 0 1 DDAF CCOC(=O)C[C@@]1(COC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437964 BXMBQAZAUFZGQM-PXAZEXFGSA-N 320.341 1.781 0 1 DDAF COc1ccc([C@H](O)[C@@H](C)c2nc3c(O)ncnc3[nH]2)cc1 587935762 JCMRHZBPFUKFFZ-PRHODGIISA-N 300.318 1.904 0 1 DDAF O=C(NCc1nc2cc3c(cc2[nH]1)OCCO3)c1cscn1 587028833 ZSDUSVWKQOCXLO-UHFFFAOYSA-N 316.342 1.721 0 1 DDAF COC(=O)C[C@@]1(C2CC2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963522548 FJQMOMGVFPZWNA-SJCJKPOMSA-N 319.357 1.468 0 1 DDAF c1cnc2c(NC[C@H]3CCCNC3)nc(-c3cn[nH]c3)cc2n1 143706737 MTOXIGVDKCMGPO-NSHDSACASA-N 309.377 1.826 0 1 DDAF COCCN1Cc2cccc(C(=O)NC3CCCC3)c2C1=O 5005858 BUEOLULXHQSSEW-UHFFFAOYSA-N 302.374 1.961 0 1 DDAF Cc1nc2cccnc2n1C1CCN(S(=O)(=O)N(C)C)CC1 8599199 AXHDWXFFWFWVPA-UHFFFAOYSA-N 323.422 1.183 0 1 DDAF C[C@H]1Cc2cc(Cl)cc3[nH]c(=O)c(=O)n(c23)[C@@H]1CC(=O)O 29325701 OQRLRDJMCPBHGC-QUBYGPBYSA-N 308.721 1.551 0 1 DDAF CN1[C@@H]2CCC[C@@H]1CC(NC(=O)n1c(=O)[nH]c3ccccc31)C2 100649526 KQXMAPPEQLLSJE-CHWSQXEVSA-N 314.389 1.903 0 1 DDAF Cc1cc(-c2ccccc2)nn1-c1ccc(=O)n(CC(=O)O)n1 103278467 VHVIKRBEPYKXLS-UHFFFAOYSA-N 310.313 1.489 0 1 DDAF Cc1ccccc1N1CCN(C[C@@H](O)CN2CCCC2=O)CC1 103218623 UGJSCOZUDXIFFI-MRXNPFEDSA-N 317.433 1.100 0 1 DDAF COc1cc(C(=O)N2CC[C@]2(C)C(=O)O)cc(OC)c1OC 61906626 OWPZLPTXKOKDNK-OAHLLOKOSA-N 309.318 1.402 0 3 DDAF C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1C[C@H](O)[C@H]3CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)C2 2356593178 ZSBRIEFEGVKBMB-IXNYTWFKSA-N 322.445 1.901 0 1 DDAF Cc1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 195423911 PGPWXNDTKMGRJR-MPTQWLOMSA-N 310.353 1.741 0 1 DDAF CCS(=O)(=O)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1 96109379 SWISYHNRPKDWPL-HIFRSBDPSA-N 310.419 1.912 0 1 DDAF Nc1nccc(NCCNc2cc(-c3ccccc3)nc(N)n2)n1 96906136 XATYOWIPMAHEPM-UHFFFAOYSA-N 322.376 1.622 0 1 DDAF O=C(NCCCN=c1[nH]c2ccccc2[nH]1)C1CCC(O)CC1 473167152 GRQOHLOCKJVGMH-UHFFFAOYSA-N 316.405 1.454 0 1 DDAF CCCc1c(O)ccc2c1O[C@](C)(CC[C@H](N)C(N)=O)CC2=O 587473555 XLURSCMDWIYWNP-YVEFUNNKSA-N 320.389 1.661 0 1 DDAF O=C(O)[C@H]1[C@H](c2nc3cc(C(F)(F)F)ncc3[nH]2)[C@H]1C(=O)O 587971303 YROKOHSEDREJDF-WHUPJOBBSA-N 315.207 1.476 0 1 DDAF C[C@@H](F)[C@H](N)c1nc2cc(I)cnc2[nH]1 587122054 BHIWMFGXZIMHQW-FBCQKBJTSA-N 320.109 1.920 0 1 DDAF COc1cccc(SCc2cnc3nc(N)nc(N)c3n2)c1 5889710 DRYMWBIWPSHKGY-UHFFFAOYSA-N 314.374 1.885 0 1 DDAF COC(=O)N[C@H](C=Cc1ccccc1)[C@H](C(C)=O)C(=O)OC 1857621888 UGRJGXUZAFZMOI-KGLIPLIRSA-N 305.330 1.803 0 1 DDAF CN1[C@H]2CC[C@@H]1CC(n1nnc3cc(N)c(Cl)cc3c1=O)C2 4191 LBPYTDJACAWXKH-ULKQDVFKSA-N 319.796 1.825 0 1 DDAF CCCCNC(=O)c1cn2nc(-c3ccco3)nc2c(N)n1 28526120 UKAIAEJGYRQOBS-UHFFFAOYSA-N 300.322 1.496 0 1 DDAF CN1CC(=O)N=C1NC(=N)Nc1ccc(Cl)c(Cl)c1 72114887 KUXPTGAIGWQNIF-UHFFFAOYSA-N 300.149 1.758 0 1 DDAF CCN(CC)CCNc1n[n+](=O)c2c3c(ccc2n1O)CCC3 49112096 GDTZVHGJIPXADJ-UHFFFAOYSA-N 318.401 1.431 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc(C(=O)O)cc3[nH]2)c1 587260606 VVRAFENZIIOFMQ-LBPRGKRZSA-N 324.340 1.603 0 1 DDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)(C(=O)O)N1 587824506 BYHZPDXCMQJPPQ-SREIQFSDSA-N 318.142 1.395 0 1 DDAF Nc1c(Cl)cc(C(=O)N[C@H]2CN3CCC2CC3)c2[nH]cnc12 5491121 DQYCUWJWSIVSKC-NSHDSACASA-N 319.796 1.623 0 1 DDAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)ccc1O 14643594 JWYULKXTGMJKKM-HOTGVXAUSA-N 318.281 1.489 0 1 DDAF endogenous,in-man Cc1cn(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)cn1 1857591379 BTMRGYAJJAVGSJ-CYBMUJFWSA-N 313.336 1.605 0 1 DDAF O=C([C@H]1CCC(=O)N1C1CCCC1)N1CCC2(CC1)OCCO2 219924 AHNDBFFWCYCYJF-CQSZACIVSA-N 322.405 1.286 0 3 DDAF CCOCCNCc1cc2cc(S(N)(=O)=O)oc2s1 1889957 ZRQOUZWNXZFZQK-UHFFFAOYSA-N 304.393 1.268 0 1 DDAF COC(=O)N[C@H](CCc1ccccc1)C(C(=O)OC)C(=O)OC 8860535 JDKHWYAHPNHVNR-GFCCVEGCSA-N 323.345 1.306 0 1 DDAF C[C@@H](C(=O)Nc1cccnc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100634384 FUFFUWWYBZPBKF-GRLWGSQLSA-N 311.341 1.216 0 1 DDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(N)cc2)C[C@H]2CC[C@H]1N2C 100645154 VGZIPEKHHWAZOW-APIJFGDWSA-N 318.373 1.450 0 1 DDAF CC(C)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O 2356298307 QDSNZYYTCPZIGM-SUJAAXHWSA-N 303.362 1.060 0 1 DDAF O=C1c2c(O)c(O)cc(=O)n2CCCN1Cc1ccc(F)cc1 28825263 PCAQQJNFPCFNBG-UHFFFAOYSA-N 318.304 1.445 0 1 DDAF CCOC(=O)COc1ccc2cc(S(N)(=O)=O)sc2c1 26574323 VFACLMGMVGKKIM-UHFFFAOYSA-N 315.372 1.491 0 1 DDAF CCN1CC(=O)N(CC)c2ncn(Cc3ccccc3)c2C1=O 26675139 YONHVKOVNJKLMD-UHFFFAOYSA-N 312.373 1.760 0 1 DDAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2N=O 195233821 JPXPPNDOWXIQHA-IGQOVBAYSA-N 318.329 1.919 0 1 DDAF O=C(C1CC1)N1CCN2C[C@H](c3ccccc3)[C@@H](CO)[C@H]2C1 299851648 HTRWKYQAAFZWOS-BRWVUGGUSA-N 300.402 1.315 0 1 DDAF O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(SC(F)(F)F)cc2[nH]1 586893643 WEPUWSGAUNQXRR-YUMQZZPRSA-N 322.264 1.654 0 1 DDAF O=c1ccc2ccc(O)c(-c3ccc4c(O)nc(O)nc4n3)c2o1 587562621 HSMCNYVZUVXFGK-UHFFFAOYSA-N 323.264 1.915 0 1 DDAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 586917295 SDHVVKCBJRMABM-GTNSWQLSSA-N 323.356 1.933 0 1 DDAF COc1cc(OC)c2[nH]c(C3[C@H](C(=O)O)[C@H]3C(=O)O)nc2c1 587969822 AHKXSHAXVCXGMB-UWVGGRQHSA-N 306.274 1.079 0 1 DDAF COc1ccc(S(=O)(=O)Cc2nc3cnnc(O)c3[nH]2)cc1 586921074 WVEXRBJWTPNVRO-UHFFFAOYSA-N 320.330 1.041 0 1 DDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CO)C(=O)O 587612454 VWQWLHZFVAWALR-LRDDRELGSA-N 316.265 1.170 0 1 DDAF CCCS(=O)(=O)N1CCC(c2nc3cncnc3[nH]2)CC1 586955847 XIXFASCKKBALIB-UHFFFAOYSA-N 309.395 1.272 0 1 DDAF CC[C@]1(Cn2cncn2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963488893 GRVQMIXZNIORKU-BLLLJJGKSA-N 316.361 1.197 0 1 DDAF CC(=O)OC[C@@H]1O[C@@H](Sc2ccccn2)C=C[C@H]1OC(C)=O 5498749 WEJNVQBVBINUNA-IPYPFGDCSA-N 323.370 1.950 0 1 DDAF O=C(O)[C@H]1C[C@H](O)CN1C(=O)CCc1c[nH]c2ccccc12 16026139 ZRSLRYTUCRMAJR-SMDDNHRTSA-N 302.330 1.147 0 1 DDAF biogenic N#Cc1cc2c(-c3cccc(N4CCC[C@@H](N)C4)n3)n[nH]c2cn1 205260297 XMMVQPRRYGDBDW-LLVKDONJSA-N 319.372 1.819 0 1 DDAF Cc1cccc(OCC2(CNC3CCC3)C[C@@H](O)[C@H](O)C2)n1 2356301679 URBSHJCDJMNDIV-HUUCEWRRSA-N 306.406 1.413 0 1 DDAF COC(=O)CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 1533532 QJCPQIHEKQJMJL-UHFFFAOYSA-N 301.302 1.736 0 1 DDAF OCCNc1cc(C(F)(F)F)nc(-c2n[nH]c3cnccc23)n1 103231384 BQTPIWGTMSPSKT-UHFFFAOYSA-N 324.266 1.838 0 1 DDAF COCCN(CCOC)c1ccc(Nn2c(C)ccc2C)nn1 26017627 NHKXUXIGUHANDK-UHFFFAOYSA-N 319.409 1.869 0 1 DDAF CCCCCC[C@H](O)[C@@H]1CC=C[C@H](O)[C@@H](O)CCC(=O)O1 2356517356 HHNHCHFCIRNIDA-AJNGGQMLSA-N 300.395 1.691 0 1 DDAF COC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)c1 25605577 VVTPMAWXBQQILM-VOAKCMCISA-N 317.297 1.066 0 1 DDAF Cc1n[nH]c(-c2cnn3c2n[n+]([O-])c2ccc(Cl)cc23)n1 26375561 QZSVHHMVZDDHBG-UHFFFAOYSA-N 301.697 1.263 0 1 DDAF COc1cccc2oc3c(N4C[C@@H]5C[C@H]4CN5)nc(N)nc3c12 73156521 NWYSOGXTHNKROE-IUCAKERBSA-N 311.345 1.517 0 1 DDAF COCCNC(=O)[C@@H]1CCCN(C(=O)c2nc(C)oc2C)CC1 61927768 MUSJPNYFHIUFCL-CYBMUJFWSA-N 323.393 1.296 0 3 DDAF C[C@@H](O)CNC(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1 61921615 WCNSTMCEFXVYIR-GHMZBOCLSA-N 316.361 1.011 0 3 DDAF O=C(NCCN1CCOCC1)[C@@H]1C[C@H](C2CCCCC2)CCN1 1911581956 RIQBKOYBYIWWMC-SJORKVTESA-N 323.481 1.383 0 1 DDAF NS(=O)(=O)c1ccc([C@H]2NCCc3cc(O)ccc32)cc1 84670967 UCPBPGUNLAWUOV-OAHLLOKOSA-N 304.371 1.275 0 1 DDAF COc1cc(OC)cc(Oc2cc(N(C)CCO)ncn2)c1 82067733 GANXQVUNGFYYPO-UHFFFAOYSA-N 305.334 1.715 0 1 DDAF C[C@@H]1COc2cccc(N3CCSCC3)c2S(=O)(=O)N1 95600640 JXBHOEZUHFVKNM-SNVBAGLBSA-N 314.432 1.299 0 3 DDAF CC(C)N1C(=O)c2ccccc2NC(=O)[C@H]1C(=O)NC1CC1 95600412 SBUVTNYCITVPEO-CYBMUJFWSA-N 301.346 1.137 0 3 DDAF CN1CCN(c2cc(NCc3cccnc3)n3nccc3n2)CC1 96176125 ITTPODBQPIXMDP-UHFFFAOYSA-N 323.404 1.488 0 1 DDAF CCCNC[C@@H](O)COc1c(OC)ccc2c1CO[C@H](C)C2=O 96908420 MSUXMWMHQCMXIW-VXGBXAGGSA-N 323.389 1.536 0 1 DDAF CC(C)NC(=O)[C@H]1C[C@H]2OCCN(Cc3cccnc3)[C@@H]2C1 299842488 HBPJJZIBEJGGMC-BZUAXINKSA-N 303.406 1.586 0 1 DDAF Oc1cc(O)nc(SCc2nc3cnc(Cl)[nH]c-3n2)n1 586966767 MQYDFJFBGQRXDM-UHFFFAOYSA-N 310.726 1.451 0 1 DDAF c1cc2c(ncn3nnc(C4CCN(Cc5cocn5)CC4)c23)[nH]1 1772593987 ZQXPEFOJZOZBTO-UHFFFAOYSA-N 323.360 1.973 0 1 DDAF CC[C@H](C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 13864503 FVIRYFZLVHOASU-GFCCVEGCSA-N 309.362 1.720 0 1 DDAF CSCC[C@H](N)C(=O)NCc1cccc(CNC(C)=N)c1 1857537457 VMXAGYDLBLISEZ-AWEZNQCLSA-N 308.451 1.470 0 1 DDAF C[C@@H](Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1)C(=O)O 13642057 LKCPCIZBWAMFSX-VHSXEESVSA-N 313.375 1.129 0 1 DDAF CC(C)CCN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(Cl)cn2)[C@@H]1O 2356295759 JAQVRSMUGFPHJU-RGDJUOJXSA-N 315.801 1.198 0 1 DDAF Cc1nc2nc(C)c3c(n2n1)N(CCCN1CCCC1)CC3 28006243 YVQRMIMLHWBWLB-UHFFFAOYSA-N 300.410 1.590 0 1 DDAF CCCCNC(=O)[C@]1(C)CCCCN1C(=O)c1csnn1 61929796 YFAMFUBEDQLJOA-AWEZNQCLSA-N 310.423 1.839 0 3 DDAF COc1cc2oc(C)cc(=O)c2c(O)c1CC[C@@H](O)C[C@@H](C)O 13385310 KGNHXSDZEFTYDT-MWLCHTKSSA-N 322.357 1.880 0 1 DDAF biogenic Nc1nc(C2CC2)nc2c1nnn2C[C@H]1OCCc2ccccc21 84668145 WXDJSDQPUGQRLB-CYBMUJFWSA-N 322.372 1.995 0 1 DDAF CC(=O)O[C@H]1C[C@]2(O)O[C@@H]([C@H]3[C@H](C(C)C)CC[C@]32C)[C@@]1(C)O 238748037 HUNKYMIHQFGHOP-ZXPKRNLXSA-N 312.406 1.849 0 1 DDAF O=C1CNC[C@@H]2[C@@H](c3ccc(C4=CCCCC4)cc3)[C@H](CO)N12 95797353 MYPHLQNYTHZFLP-ZIFCJYIRSA-N 312.413 1.903 0 1 DDAF CCc1c(CC(=O)N[C@@H]2CCOC2=O)[nH]c2cccc(F)c12 587635967 VKXHNZYJJAUIIA-GFCCVEGCSA-N 304.321 1.844 0 1 DDAF Cc1ccn(CC(=O)n2ncc3ccc(Cl)cc3c2=O)n1 587652739 HHAMPVIFDYLXRF-UHFFFAOYSA-N 302.721 1.895 0 1 DDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccnc(O)c2[nH]1 586962112 OMNNAHHZZKWFKS-YFKPBYRVSA-N 304.335 1.595 0 1 DDAF O=C(c1ccccc1)c1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1 586891523 QTNPMCPJXPUJFR-ZBFHGGJFSA-N 312.325 1.181 0 1 DDAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587234672 HWJXKBAKNCLRTR-CHWSQXEVSA-N 313.405 1.164 0 1 DDAF CCOC(=O)[C@H]1CCc2nc3nc(O)nc(O)c3cc2[C@@H]1C 587559570 KUQZUCGKUYCDNC-SFYZADRCSA-N 303.318 1.665 0 1 DDAF COc1cc2c3c(c1)OC1(CCN(N(C)C)CC1)[C@@H](C2)C3=O 587435322 FJOBSOCRXVPNIQ-ZDUSSCGKSA-N 302.374 1.754 0 1 DDAF C=c1[nH]n(-c2cccc(C(=O)O)c2)c(=O)/c1=C\C=C\c1ccco1 2189509 BBWOAWZBAPCROB-NCEJDAPFSA-N 322.320 1.361 0 1 DDAF NCCCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O 13763481 REFPDYOOBWOGKE-UHFFFAOYSA-N 306.362 1.277 0 1 DDAF Nc1cc(-c2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1 103214970 LTJYLJXQZYWCOM-UHFFFAOYSA-N 314.370 1.769 0 1 DDAF CC(C)NC(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCCC1 2356297916 BCDNIZSGALHIFG-BZUAXINKSA-N 308.470 1.500 0 1 DDAF CCOC(=O)[C@]12C(=O)OCC=C1CO[C@H]2c1ccc(OC)cc1 71334843 WQOWSHAOTSOJFC-YOEHRIQHSA-N 318.325 1.799 0 1 DDAF Nc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cc(Cl)cc2o1 43194041 IATGNHOMUXVGCQ-LLVKDONJSA-N 320.780 1.887 0 1 DDAF CCCn1c(=O)c(NCc2ccccc2)c2n(c1=O)CCN2 82204446 GTGVVWFRZNYHEO-UHFFFAOYSA-N 300.362 1.458 0 1 DDAF CCN(CC)CCNc1n[n+](=O)c2cc3c(cc2n1O)CCC3 48998381 RGBJMPBXOQXRHD-UHFFFAOYSA-N 318.401 1.431 0 1 DDAF N=c1[nH]c2nc([C@@]3(N)C[C@H]3c3ccccc3F)nc-2c(Cl)[nH]1 587156395 NBSXUWYSBNJHGT-JKYUHCHBSA-N 318.743 1.851 0 1 DDAF O=C(O)c1ccnc(-c2cn(CCN3CCCC3=O)cn2)c1 225935331 YPVNFSOVJOZZTM-UHFFFAOYSA-N 300.318 1.266 0 1 DDAF NC(=O)CCN1CC(c2cc(Cl)c(N)c(Cl)c2)=CC1=O 206062090 BTWGVEDYCVGTRX-UHFFFAOYSA-N 314.172 1.677 0 3 DDAF C/C=C/C(C)=C\[C@H](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1 164692534 ATUBIBZJAGAIBW-FJVSOKHRSA-N 307.390 1.908 0 3 DDAF COC(=O)[C@@H]1C[C@@H]1[C@H](NC(=O)[C@@H]1CCCN1)c1ccccc1 6145273 BXKVQCXMSHLPES-LJISPDSOSA-N 302.374 1.405 0 1 DDAF COC(=O)Cc1c(C)nc2nc(Cc3ccccc3)nn2c1O 8642576 LWCMPPFVTPIMSN-UHFFFAOYSA-N 312.329 1.445 0 1 DDAF CC(=O)O[C@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 100780123 ACKIMLHJQRKFGM-KQDYIUCFSA-N 308.374 1.833 0 1 DDAF endogenous,in-man CCOC(=O)Cn1cc(C(=O)O)c(OCc2ccccc2)n1 26177911 IJFRQBULXSZWJA-UHFFFAOYSA-N 304.302 1.723 0 1 DDAF COCCNC(=O)[C@]1(C)CCCN(C(=O)c2ccccc2F)C1 61903778 KXRMJTJEWFCCSK-QGZVFWFLSA-N 322.380 1.831 0 3 DDAF O=C1CNC(=O)[C@@H]([C@@H](Nc2ccccc2)c2ccccc2)CN1 64549424 KEPQETZJTDIVHI-WBVHZDCISA-N 309.369 1.702 0 1 DDAF CC(=O)SC[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 29568934 JOXYJWCHVDBFQT-HZMBPMFUSA-N 321.398 1.940 0 1 DDAF COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2ccc(C)cc2[n+]1[O-] 28112724 KRZHFPJGQQMGEV-UHFFFAOYSA-N 324.336 1.792 0 1 DDAF COCCNC(=O)[C@]1(C)CCN(C(=O)c2sccc2C)C1 61925880 BONVNUNBKYOCRH-OAHLLOKOSA-N 310.419 1.671 0 3 DDAF CS(=O)(=O)c1ccc(-n2nnnc2-c2ccccc2)cc1 34531009 VVZOVHDNUPFYLB-UHFFFAOYSA-N 300.343 1.733 0 1 DDAF CC(C)c1nc2nc(N(C[C@H](C)O)C[C@H](C)O)ccc2[nH]c1=O 82231489 VFVDMDKFMKJKPS-QWRGUYRKSA-N 320.393 1.010 0 1 DDAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)C(N)=O)cs1 82070738 CMVPQUOPALRIMR-VIFPVBQESA-N 319.386 1.812 0 1 DDAF CCOC(=O)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1 49111960 YZQSMALYRYEBRP-IAGOWNOFSA-N 303.402 1.790 0 1 DDAF CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](O)Cc1ccc(O)cc1)C2 238735335 IIIHZDNWQJVVEP-BFJAYTPKSA-N 305.374 1.464 0 1 DDAF Cn1cncc1[C@@]1(O)C[C@@H]2C(=O)CC[C@H](O)N1c1ccccc12 238762132 KXULKHDBJWRXDY-ZLIFDBKOSA-N 313.357 1.240 0 1 DDAF COc1ccc([C@@H](O)[C@@H](C)c2nc3cnnc(O)c3[nH]2)cc1 587938338 VBCVJMONIDLTBA-OQPBUACISA-N 300.318 1.904 0 1 DDAF COc1cc2nc(CCS(=O)(=O)N(C)C)[nH]c2cc1OC 586931378 BJLQYJRYLBDQOE-UHFFFAOYSA-N 313.379 1.014 0 1 DDAF CCCc1sc(N)nc1-c1nc2c(O)nc(S)nc2[nH]1 587012671 DVLSKVKUHOTEAX-UHFFFAOYSA-N 308.392 2.005 0 1 DDAF Nc1cc(-c2nc3c(O)nc(S)nc3[nH]2)c2ccccc2n1 587253417 HOHQLGKGDKULLX-UHFFFAOYSA-N 310.342 2.145 0 1 DDAF COC[C@]1(CC(=O)C(C)C)NCCc2nc3ccccn3c21 962983773 MKYBTTAXRPKWJY-KRWDZBQOSA-N 301.390 1.937 0 1 DDAF CCc1nc2ccc(Br)cc2c(=O)n1CC(=O)O 13649914 NPAPIWRMAVPTSJ-UHFFFAOYSA-N 311.135 1.806 0 1 DDAF C[C@@H]1CC(=O)NN=C1c1ccc2nc(N3CCOCC3)oc2c1 169154144 YWOLZFJJBZDVFB-SNVBAGLBSA-N 314.345 1.525 0 1 DDAF C[C@H]1C=CCC(=O)OC[C@H](C)C(=O)N2CCC[C@@H]2C(=O)OC1 253915554 BBBADAQSTKYQGG-RWMBFGLXSA-N 309.362 1.296 0 1 DDAF C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(F)c(C(N)=O)c2)C1 259559 QGSMOUOUEJLJNQ-UWVGGRQHSA-N 314.382 1.591 0 1 DDAF Cc1cccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)C2CCOCC2)c1 2356285957 CIPOYXVDXYAJJR-LUKYLMHMSA-N 319.401 1.116 0 1 DDAF CC(=O)O[C@@H]1CC[C@@H]2C(=O)O[C@H]3C4=C(C)C(=O)O[C@H]4C[C@@H]1[C@@]23C 59129493 ORKJJZQJJLZNFN-PEAFKYFUSA-N 320.341 1.522 0 1 DDAF O=C(NCCN1CCOCC1)c1nc2cccc3cccc([nH]1)c32 26171830 GDNOBXGHDDSYRY-UHFFFAOYSA-N 324.384 1.778 0 1 DDAF CCNC(=O)n1ncc2c3nn(-c4ccccc4)c(=O)c-3c[nH]c21 118070912 LOQPJLJJCOTREI-UHFFFAOYSA-N 322.328 1.593 0 1 DDAF in-vivo CCOc1ccc2c(c1)n1ncc(Br)c1n[n+]2[O-] 28649501 JDCNTUGJDNLGFX-UHFFFAOYSA-N 309.123 1.677 0 1 DDAF COC(=O)CC[C@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O 28264394 BUQIHBAGMSTXKR-GWCFXTLKSA-N 305.330 1.618 0 1 DDAF O=S(=O)(C1CC1)N1CCc2[nH]nc(-c3ccccc3)c2C1 75876257 SXOCKIIXHRGOJX-UHFFFAOYSA-N 303.387 1.927 0 1 DDAF O=C(N=c1[nH]cc[nH]1)c1ccc2cc3n(c2c1)CCCNC3=O 73224382 VSYFECVWSJTEIL-UHFFFAOYSA-N 309.329 1.172 0 1 DDAF COC(=O)[C@H]1C[C@]2(O)C(=O)Nc3c(Cl)cc(Cl)c(c32)N1 73198185 LWUQNUIDRYKCEY-SREIQFSDSA-N 317.128 1.490 0 1 DDAF COc1cc(C=O)c(OCc2cncc(-c3nn[nH]n3)c2)cn1 146017857 CLYPSYTUCWYMLM-UHFFFAOYSA-N 312.289 1.057 0 1 DDAF CC[C@]1([C@@H](N=O)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587385491 CUTORWIQSDYVKC-DZGCQCFKSA-N 306.318 1.999 0 1 DDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1 587970441 HOCXLMSHQQPZHN-ZXFHETKHSA-N 316.100 1.764 0 1 DDAF NS(=O)(=O)c1c[nH]c(-c2nc3c(Cl)ncc(F)c3[nH]2)c1 586930035 MPAJLJWJMNFGTC-UHFFFAOYSA-N 315.717 1.393 0 1 DDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1[C@@H](O)CO 587615702 HCVVELCAWAWSMN-OWRWGESLSA-N 302.282 1.076 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H]1S(C)(=O)=O)[C@@H](C2)C3=O 587448661 LFEDJMXHFTXJPB-DETPVDSQSA-N 322.382 1.779 0 1 DDAF CCOC(=O)[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)CC 1772644306 JAYIBXGHDVEDBO-AWEZNQCLSA-N 318.373 1.313 0 1 DDAF Cc1c(S(=O)(=O)c2ccc(=O)[nH]n2)oc2ccc(F)cc12 11536194 BVGVSUYAYNIIGE-UHFFFAOYSA-N 308.290 1.796 0 1 DDAF CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C1(O)CCCCC1 13446256 BIZAQJIRMUXGHM-LBPRGKRZSA-N 311.378 1.195 0 1 DDAF C[C@H]1CC(=O)NN=C1c1ccc2nc(N3CCOCC3)oc2c1 169154227 YWOLZFJJBZDVFB-JTQLQIEISA-N 314.345 1.525 0 1 DDAF CCC[C@H]1C[C@H](O)[C@]2(OC(=O)c3c2cc(OC)c(OC)c3O)O1 1857643971 DGQQJNWIUCEYSV-DCVWNHFUSA-N 324.329 1.683 0 1 DDAF Cc1cc(=O)cc2c3c1C[C@@H]1[C@H]4C[C@H](C)[C@@](CC2)(C(=O)O4)[C@]31O 257560433 UYWLIDSGDVLTEF-ATMCTYLGSA-N 312.365 1.613 0 1 DDAF C[C@H](CC(=O)O)NC(=O)CCCCc1ccc(C(=N)N)cc1 1534651 HXVVIANQBJLRDU-LLVKDONJSA-N 305.378 1.663 0 1 DDAF CCN(CC)C(=O)[C@H]1CCC[C@@H](NCC2CC2)CN(C)C(=O)C1 2356300903 ZMQRVGXVGVQIJT-JKSUJKDBSA-N 323.481 1.872 0 1 DDAF COc1ccc(CNC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc1 64512454 DFIXDJRGFPYTRF-XJFOESAGSA-N 305.330 1.190 0 1 DDAF CC[C@H](C)[C@H](N)C(=O)OCCNC(=O)c1ccc(O)c(OC)c1 28089901 GBELGVLGCZZFIG-HZMBPMFUSA-N 324.377 1.047 0 1 DDAF CC(C)NC(=O)NC[C@@]1(COc2ccccc2)C[C@H](O)[C@H](O)C1 2356515919 FXNQFVHRYNKXLA-QLPKVWCKSA-N 322.405 1.275 0 1 DDAF CC[C@H](C)C=CC=CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1[C@@H](O)[C@@H](C)O 2356807378 WHPJBDBFBFAZQP-WHZXTZRYSA-N 322.445 1.967 0 1 DDAF CNC(=O)c1cc(NC(=O)c2cc(NC(=O)OC)co2)co1 1911574123 VCGUFEIVDYFLAR-UHFFFAOYSA-N 307.262 1.663 0 1 DDAF COC1=C[C@H]2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3)C[C@@H]1O 40897016 MCBZTQOMKLECKQ-YFQWEKLQSA-N 317.385 1.468 0 1 DDAF O=C(O)CCCC(=O)N1CCc2cccc3c2[C@H]1CNC3=O 45351144 CFOCNCPFSCAEMG-GFCCVEGCSA-N 302.330 1.111 0 1 DDAF COC(=O)[C@@H]1CC[C@@H]2CC3(CC[C@@]24CC(=O)O[C@H]14)OCCO3 263590666 GMRDXZHLGMEKAP-NLRBGTRBSA-N 310.346 1.415 0 3 DDAF CC(C)CCNC(=O)c1nc([C@@H]2CCCCN2)nc(O)c1O 473087602 KVBUWUQGKUGKGO-JTQLQIEISA-N 308.382 1.478 0 1 DDAF Cc1cccc(/C=C/c2nc(N3CCN(C)CC3)[nH]c(=N)n2)c1 473146763 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COc1ccc([C@H](O)c2cn(C[C@H]3COC(C)(C)O3)nn2)cc1 1772636243 GKVKVPIUOWDCEV-ZFWWWQNUSA-N 319.361 1.520 0 1 DDAF NS(=O)(=O)c1cccc(NC=C2C(=O)Nc3ccccc32)c1 1857742789 KCVNXJLUFNZAMY-UHFFFAOYSA-N 315.354 1.739 0 1 DDAF CS(=O)(=O)Nc1cccc(-c2cncnc2-n2ccnc2)c1 4239444 BMBIEPWPQGXTHC-UHFFFAOYSA-N 315.358 1.701 0 1 DDAF COc1ccc([C@H]2OC(=O)C[C@@H]2C(=O)NC(C)C)cc1OC 6945561 VPZFTKWFNZLXDA-XHDPSFHLSA-N 307.346 1.833 0 1 DDAF Cc1ccc(C)n1Nc1ccc(N(C[C@H](C)O)C[C@@H](C)O)nn1 26023613 DPBXZNPLQFTEPM-OKILXGFUSA-N 319.409 1.338 0 1 DDAF Cc1noc(-c2c3c(c(C[C@@H](C)N)c4c2OCC4)OCC3)n1 28821727 UMSUJVPMNJMGJF-MRVPVSSYSA-N 301.346 1.805 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCC2)[C@H]1O)c1ccc(F)cc1 2356503244 ASUUBSCRTBMXIY-OWCLPIDISA-N 322.380 1.216 0 1 DDAF CC=C(C)C(=O)N[C@H](CCCO)NC(=O)C=Cc1ccccc1 2356721582 JMDVMZLAYKHRCD-MRXNPFEDSA-N 316.401 1.997 0 1 DDAF CO[C@@H](C=C[C@@](C)(O)C1CCC(C)(NC=O)CC1)C(C)(C)O 2356799510 UNNWMVDYODXWJK-UMAGBFNSSA-N 313.438 1.774 0 1 DDAF COc1cc2c(cc1O)[C]1C=c3cc4c(cc3=CN1CC2)OCO4 2356810364 ZPIGEQRIOGSLHA-UHFFFAOYSA-N 322.340 1.100 0 1 DDAF CCn1c(CCCNC(=O)NC2CCOCC2)nnc1C1CC1 1911579271 UOCGHHMYXDALKO-UHFFFAOYSA-N 321.425 1.586 0 1 DDAF CC[C@H](O)[C@](O)(CC(C)C)C(=O)OC[C@@H]1CCN2CCC[C@@H]12 85541663 RHBBQERWZVVUFF-QBYUYEEZSA-N 313.438 1.562 0 1 DDAF biogenic,in-vitro CC(C)(CCSCC[C@H](N)C(=O)O)CC[C@@H](N)C(=O)O 95553295 YHNQJJWBHCBVAA-ZJUUUORDSA-N 306.428 1.130 0 1 DDAF COc1ccc(Nc2cccnc2-c2nc(C)nc(N)n2)cn1 95552831 WYWUAOZMZICRIV-UHFFFAOYSA-N 309.333 1.971 0 1 DDAF CN(C)CCCNC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1C2=O 263590968 LRENDKFVMZWAAK-LXTVHRRPSA-N 323.437 1.454 0 3 DDAF CCOC(=O)[C@H]1CC[C@@H](C)c2cc3c(O)nc(O)nc3nc21 587558697 CEDINFCNXHRXDK-SFYZADRCSA-N 303.318 1.980 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccs1)(C(O)O)O2 587413884 QUTPPVPXPAZHOV-HNNXBMFYSA-N 305.355 1.810 0 1 DDAF Cc1cccc(NC(=O)Cc2nc3c(O)nc(O)nc3[nH]2)c1C 587239877 ZQMDOQGDFMXEFZ-UHFFFAOYSA-N 313.317 1.562 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CC(=O)Nn4cccc41)[C@@H](C2)C3=O 587436595 RZPSHHQEESMZLQ-APPDUMDISA-N 310.309 1.613 0 1 DDAF CCN1CCN(C(=O)c2cc(=O)c3c(O)cccc3o2)CC1 13558837 ZRWBNTUCVDQEBU-UHFFFAOYSA-N 302.330 1.276 0 1 DDAF O=c1c(Nc2ccncc2)c(N[C@H](CO)c2ccccc2)c1=O 100081643 DAGJEDQAVYEPNE-CYBMUJFWSA-N 309.325 1.567 0 1 DDAF CC(=O)[C@@H]1[C@@H]2[C@H](C(=O)[C@@H]3OC[C@@H]2O3)[C@H]2C=Cc3ccccc3N12 100985062 JMYRQFURESEJJS-MOAIGLLQSA-N 311.337 1.416 0 1 DDAF CCOC(=O)[C@]1([C@H](C)CC)OC(=O)C([C@H](C)CC)=NN1O 2356384776 BRMWWPSDPHSCIF-RULNRJAQSA-N 300.355 1.942 0 1 DDAF CCc1cc(Cc2cnc(N)nc2N)cc(NC(C)=O)c1CO 29559930 FGMLPHRAADCMBM-UHFFFAOYSA-N 315.377 1.245 0 1 DDAF CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N/[C@@H](C)CC)CC1 20378820 UBAYEJNJIFFPIU-KLHYHWCFSA-N 323.393 1.194 0 1 DDAF OCCc1cn(C[C@H]2CCCN(Cc3nccs3)C2)nn1 20600951 RRIJKHNYUAPDOY-LBPRGKRZSA-N 307.423 1.182 0 1 DDAF O=S1(=O)c2ccccc2[C@H](O)c2ccc(C3=NCCN3)cc21 29546878 OTPZNMBIYGBEOX-HNNXBMFYSA-N 314.366 1.264 0 1 DDAF N[C@H](CCCCCS(=O)(=O)c1ccccc1O)C(=O)O 26022931 ZTFFDATUZMZEEG-SNVBAGLBSA-N 301.364 1.138 0 1 DDAF Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1CN[C@H](CO)C1 40895970 CBMZHRLWBJZWAP-STQMWFEESA-N 309.373 1.576 0 1 DDAF O=C1NC(=O)/C(=C/C2=Cc3cc(Br)ccc3OC2)N1 95596352 BJTYIKKEPDQICU-WMZJFQQLSA-N 321.130 1.948 0 1 DDAF N[C@@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO 95675437 BTTZOQWZJWSOIH-LZWOXQAQSA-N 320.368 1.342 0 1 DDAF O=C(O)CS[C@@H]1N=C(SCc2ccccc2)NC(=O)N1 473086035 AMKUXJBJHVQYRI-LBPRGKRZSA-N 311.388 1.690 0 1 DDAF C[C@@H](C(=O)NCc1cccc(Cl)c1)N1C(=O)C[C@@H](C)C1=O 299859177 FIUQUPKTDDPNFB-ZJUUUORDSA-N 308.765 1.740 0 1 DDAF COC(=O)c1ccnc2[nH]c(C(C)(C)SCC(=O)O)nc12 586959936 TXCKLAACPBORKN-UHFFFAOYSA-N 309.347 1.797 0 1 DDAF COc1cc2c3c(c1)O[C@@H](c1c[nH]nc1C(=O)O)[C@@H](C2)C3=O 587440604 PDNPNPGWRPQJIS-RMLUDKJBSA-N 300.270 1.605 0 1 DDAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cnnc(O)c2[nH]1 587175993 ZEVKKKVXJMURIX-JTQLQIEISA-N 312.308 1.921 0 1 DDAF Oc1nc(O)c2cc3c(nc2n1)-c1cc2c(cc1C3)OCCO2 587562572 GBIXNUSILSTHLW-UHFFFAOYSA-N 309.281 1.778 0 1 DDAF Nc1cccc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)c1 587556723 ZKSSAIBVCRBXHG-UHFFFAOYSA-N 312.285 1.312 0 1 DDAF CS(=O)(=O)/C=C\c1nc2cc(Br)cnc2[nH]1 586923487 NIZOXIIFXWJKIP-IHWYPQMZSA-N 302.153 1.736 0 1 DDAF CCc1cc(N2C[C@H](CNC(C)=O)OC2=O)ccc1C(C)=O 11524857 JMEYUCRIKBMKQP-AWEZNQCLSA-N 304.346 1.913 0 1 DDAF CC(=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 1857576804 JPYCATJYVXGVDW-UHFFFAOYSA-N 304.755 1.118 0 1 DDAF CC[C@](CO)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 225247 FIBLJBIFHQEFQV-FUHWJXTLSA-N 303.402 1.964 0 3 DDAF COC(=O)[C@](C)(O)C=Cc1cc2ccc(OC)c(O)c2oc1=O 2356457695 YYVQMPZEMDQDOX-MRXNPFEDSA-N 320.297 1.444 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@]12CN3CC[C@@H]1[C@@H]2C3 100645846 VQZUPPBUGNMRJI-HFBDOXOYSA-N 307.781 1.365 0 1 DDAF CCOCCN1CCC=C([C@H]2c3nc[nH]c3CCN2C(C)=O)C1 65457884 WNCOQJLPVIUWOW-KRWDZBQOSA-N 318.421 1.524 0 1 DDAF C[C@@H](CO)C(=O)NCCCCNC(=O)C=Cc1ccccc1 2356654489 YDWIIBRQNZACSH-AWEZNQCLSA-N 304.390 1.341 0 1 DDAF COC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc(C)cc1O 3960669 LOGPVBQBQXBQDE-UHFFFAOYSA-N 318.281 1.835 0 1 DDAF biogenic COc1cc(O)c2c(C)c(N3CCN(C)CC3)c(=O)oc2c1 45370205 FODVAROVBASKGZ-UHFFFAOYSA-N 304.346 1.567 0 1 DDAF Nn1c(CS(=O)(=O)c2ccccc2)nnc1-c1ccccc1 40900903 BCJOSXPLOBHXTK-UHFFFAOYSA-N 314.370 1.633 0 1 DDAF Cc1cn(Cc2ccc(CCCCC(=O)O)cc2)c(=O)[nH]c1=O 40943353 LQAAOAOFFCWKBU-UHFFFAOYSA-N 316.357 1.691 0 1 DDAF Cn1ncc(C(=O)c2ccc3c(c2)n(C2CC2)c(=O)n3C)c1O 299868889 SPCCHXPDTKTTFR-UHFFFAOYSA-N 312.329 1.345 0 1 DDAF COc1cc2c3c(c1)O[C@@](C(=O)O)(c1cnn(C)c1)[C@@H](C2)C3=O 587430912 HWBYMFAEASYXGP-ZBEGNZNMSA-N 314.297 1.156 0 1 DDAF CS(=O)(=O)/C=C\c1nc2nc(Br)c[nH]c-2n1 586923534 PCVRIYPLHHQABP-IHWYPQMZSA-N 303.141 1.082 0 1 DDAF COC(=O)c1ccc2c(c1)-n1nncc1Cn1c-2nc(C)c1C 209983278 XHAMSMWZQPEXAL-UHFFFAOYSA-N 309.329 1.896 0 3 DDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)NC1CCCCC1 224758 XKUHTUSHTWEUBD-CRJCFHLZSA-N 316.401 1.633 0 1 DDAF [O-][n+]1cc(-c2ccc(Br)cc2)[n+]([O-])c2c1CCC2 2954521 LBKFAECMCXHSCO-UHFFFAOYSA-N 307.147 1.872 0 1 DDAF CCCCCCN1CC2(C1)CN(C(C)=O)C[C@H]1COCCN12 2356288406 CWBFTIQZLMPSMB-INIZCTEOSA-N 309.454 1.184 0 1 DDAF C[C@H](Cc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 27734385 ZIILPGVUXDQSAL-SJKOYZFVSA-N 314.385 1.745 0 1 DDAF CC(=O)CSc1nc2sc3c(c2c(=O)n1N)CCCC3 34161877 DGVPMDXPVKUTHD-UHFFFAOYSA-N 309.416 1.732 0 1 DDAF N#CN1CC[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1 36380508 CTSPVUQNMVWMFM-JTQLQIEISA-N 319.308 1.539 0 3 DDAF NCCc1cccc(CN2CC[C@@](O)(CN3CCCCC3)C2)c1 77321472 TXVXUGHSNYOQTK-LJQANCHMSA-N 317.477 1.611 0 1 DDAF CC(C)=CCNC(=N)NCCCCNC(=N)NCC=C(C)C 43076042 OYAVKOOKXIIYLX-UHFFFAOYSA-N 308.474 1.927 0 1 DDAF COc1cccc(CCN2[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7C[C@H]([C@@H]3[C@@H]7[C@]52O)[C@H]64)c1 254133737 ZKOQRCXMSDAJIR-NFHFZAKOSA-N 309.409 1.998 0 1 DDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(O)c2[nH]1 586939435 OTTWGOLGURBESZ-QMMMGPOBSA-N 321.362 1.042 0 1 DDAF COc1ccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2n1 587260034 MSCHFFAYJMFFNO-NSHDSACASA-N 311.345 1.308 0 1 DDAF N[C@]1(c2nc3c(Br)cnc(Cl)c3[nH]2)CCOC1 587247496 SLBNPUOWNLBEII-SNVBAGLBSA-N 317.574 1.948 0 1 DDAF Cc1nccc2[nH]c(CS(=O)(=O)Cc3ccnn3C)nc12 586923713 RXJXXGSGCCXLDD-UHFFFAOYSA-N 305.363 1.115 0 1 DDAF CCc1ccc2nc(C3CCN(S(=O)(=O)NC)CC3)[nH]c2c1 586954512 JEWUJPHGFUAQBU-UHFFFAOYSA-N 322.434 1.769 0 1 DDAF CCOC(=O)/C(N=O)=C(\O)C1CCN(C(=O)OCC)CC1 1779851145 SZJAPAUBIMTGBC-ZHACJKMWSA-N 300.311 1.954 0 1 DDAF COc1ccc(OC)c(Nc2ccc3nc(N)nc(N)c3n2)c1 5853725 ZLLWSTDBZRDUAZ-UHFFFAOYSA-N 312.333 1.950 0 1 DDAF COc1ccc([C@@]2(O)COc3cc(O)ccc3C2=O)c(O)c1 14758816 KZBMBIHZXUQFOR-INIZCTEOSA-N 302.282 1.569 0 1 DDAF endogenous,in-man COc1cccc2c1C(=O)[C@H](C[C@H]1SC(=O)NC1=O)CO2 169326065 XOKHBQISDHEBOZ-GMSGAONNSA-N 307.327 1.628 0 1 DDAF CC1(O)CCC(n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1 169698753 GESSUOCTJXXJDY-YGONEPDPSA-N 309.410 1.731 0 1 DDAF NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 3791132 CTJMNBROBOZHAP-UHFFFAOYSA-N 317.320 1.321 0 1 DDAF CCCCO/C(O)=C1\C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@]12O 101631711 YPOGAAJRZTYDQB-IDGBWPAGSA-N 317.341 1.820 0 1 DDAF CC(C)CCN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(Cl)cn2)[C@H]1O 2356295758 JAQVRSMUGFPHJU-POQQGIQPSA-N 315.801 1.198 0 1 DDAF C[C@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21 8581932 NVHKWMBHTXQWRP-SSDOTTSWSA-N 318.768 1.954 0 1 DDAF CNC(=O)[C@H](CC(C)C)N1CCC[C@H]1C(=O)N1CCC(C)CC1 2356299104 WRZSGSUOXHQPQX-HOTGVXAUSA-N 323.481 1.870 0 1 DDAF C[C@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C 114416729 XCJBWBMTIYUPEB-GHMZBOCLSA-N 318.352 1.595 0 1 DDAF COc1ccc2c(c1)[n+]([O-])c(NC(=O)OC(C)C)c(C)[n+]2[O-] 102141563 NORGJXVQBRUUTJ-UHFFFAOYSA-N 307.306 1.381 0 1 DDAF CN1CCO[C@@](OCCCCO[N+](=O)[O-])(c2ccccc2)C1 27622884 WFYOBTQRKHEUCB-OAHLLOKOSA-N 310.350 1.807 0 1 DDAF CCC(=O)N1CC[C@](C)(C(=O)NCc2cccc(OC)c2)C1 61928716 BJYUFFIRTLZXFL-KRWDZBQOSA-N 304.390 1.960 0 3 DDAF C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@H](O)[C@@H]3[C@@]1(O)CC[C@H]2O 2356517153 YZWSPZJJKYCEKE-HVKXIDHRSA-N 304.386 1.695 0 1 DDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCCC(C)C)n1 2356645738 CLTDGQCYYKDMML-YLFCFFPRSA-N 307.438 1.321 0 1 DDAF C[C@@H]1C(=O)Nc2cc(O)cc(c2O)[C@@H](O)CC=CC=C[C@@H]1O 2356833002 IELHNBMQKDFDRD-HERUPUMHSA-N 305.330 1.583 0 1 DDAF COC1=CC(=O)O[C@@]1(O)[C@@H](C)CNc1ccccc1C(=O)O 2356875107 ZZJZRTHZDVYXHB-VFZGTOFNSA-N 307.302 1.209 0 1 DDAF Nc1c(C(=O)N2CCC2)nnc2c(-c3ncccn3)c(F)ccc12 66262365 IBRKBFGTTDYSIT-UHFFFAOYSA-N 324.319 1.654 0 1 DDAF COC(=O)/C(C(=O)O)=C(\C)c1c(O)c2ccccc2oc1=O 84652658 FCHPDZXCOKBLNB-YRNVUSSQSA-N 304.254 1.530 0 1 DDAF NC(=O)Nc1cccc(-c2nc3c(O)nc(S)nc3[nH]2)c1 587242688 XKICZXYJOFSFAX-UHFFFAOYSA-N 302.319 1.505 0 1 DDAF O=C(O)c1csc2c1CCc1cc3c(O)nc(O)nc3nc1-2 587564342 QJJAWMVKLSAWOD-UHFFFAOYSA-N 315.310 1.961 0 1 DDAF Cc1ccnc(NC(=O)Cc2ccc3c(O)nc(O)nc3n2)c1 587556676 ZAKAJDRNVCUPQX-UHFFFAOYSA-N 311.301 1.321 0 1 DDAF CCCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O 1857555781 WPVQOCGESLLUKB-UHFFFAOYSA-N 307.195 1.135 0 1 DDAF CC1(C)OC[C@@H]([C@@H]2C[C@@H](c3ccccc3)NS(=O)(=O)O2)O1 12473199 YEKFBKVPGDXSIN-AVGNSLFASA-N 313.375 1.503 0 1 DDAF COc1ccccc1CNCCCNCCCCNCCCN 13803015 KNACGJGLTQNHDE-UHFFFAOYSA-N 322.497 1.483 0 1 DDAF NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)no[n+]2[O-])cc1 169444752 OESGKJAMAHOQIK-UHFFFAOYSA-N 317.326 1.289 0 1 DDAF O=C1N(Cc2ccccn2)C[C@@H]2CN(Cc3cccnc3)CCN12 2356378389 ITALDSKENWHBKK-KRWDZBQOSA-N 323.400 1.599 0 1 DDAF Cc1cc(C)n2nc(CNS(=O)(=O)c3ccccc3)nc2n1 6808188 FVXPVBLEHLDTQB-UHFFFAOYSA-N 317.374 1.220 0 1 DDAF CCN1CC(C)(C)OC(=O)[C@H]1CC(=O)NCc1ccccc1 117778525 HDQDPKGDVSOCOA-CQSZACIVSA-N 304.390 1.719 0 1 DDAF COc1ccc(CC(=O)O[C@@H]2C[C@H]3C[C@@H](O)[C@@H](C2)N3C)cc1 14590296 BFWDDIDAJZHOEO-LCGIIJARSA-N 305.374 1.377 0 1 DDAF biogenic Cc1c(N2CCCC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 34041608 FLYGUSNYKRVMER-UHFFFAOYSA-N 318.352 1.260 0 1 DDAF Cc1ccccc1CNC(=O)c1nc(N)nc(-c2ccco2)n1 45350838 YXYNAESRRXRVGH-UHFFFAOYSA-N 309.329 1.952 0 1 DDAF CCCn1c(=O)c(NCc2ccsc2)c2n(c1=O)CCN2 82204458 HEPAQAGSVFBXOX-UHFFFAOYSA-N 306.391 1.519 0 1 DDAF CCc1ccc(-c2cc3c(=O)n(C)c(=O)nc-3n(CC)n2)cc1 96282727 YTUPFKFSXNEWPS-UHFFFAOYSA-N 310.357 1.691 0 1 DDAF COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@H]1CC=C[C@H]3O 238734986 XJJVWAWKCIATTE-VBQJREDUSA-N 301.342 1.570 0 1 DDAF COc1cc2ccc(=O)oc2cc1OC[C@H](O)CN1CCCC1 95585940 SLJHIIFPWSMBOR-CYBMUJFWSA-N 319.357 1.637 0 1 DDAF CN1CCN(c2ccc(Nc3nc4c(O)cccn4n3)cc2)CC1 96169769 GMJMTYYYXRZTHU-UHFFFAOYSA-N 324.388 1.930 0 1 DDAF CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O 263590534 RRYXRNXOHMGYOQ-LYYZXLFJSA-N 324.373 1.456 0 3 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(Cl)ncc2[nH]1 587202072 BPFUBYYCIYOOFP-VIFPVBQESA-N 323.784 1.690 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3cc4cn[nH]c4cc3[nH]2)c1 587260044 MXKKODBUGIFBLP-LBPRGKRZSA-N 320.356 1.781 0 1 DDAF CCOC(=O)Cc1ccc2nc([C@@H]3C[C@@H]3C(=O)NC)[nH]c2c1 587235660 PLMCFMGIQIKLMW-MNOVXSKESA-N 301.346 1.518 0 1 DDAF C[C@@]1(c2nc3c[nH]c(=N)[nH]c-3n2)Cc2ccc(F)cc2C(=O)O1 587175488 ZHJREUSTVLZGOC-HNNXBMFYSA-N 313.292 1.484 0 1 DDAF CCNC(=O)c1ncccc1Cc1n[nH]c(=O)c2c1CCCC2 168179953 QJUQXSRLPMVEIU-UHFFFAOYSA-N 312.373 1.384 0 1 DDAF COC(=O)c1c2c(c3ccccc3c1O)OC(C)(C)[C@H](O)[C@@H]2O 14594664 ZNHMFNWRNCFYHA-UKRRQHHQSA-N 318.325 1.897 0 1 DDAF biogenic CC(=O)CCCCC/C(C)=C\C(=O)NCCS(=O)(=O)O 169331049 HNRYAWCNPZFIFM-KHPPLWFESA-N 305.396 1.476 0 1 DDAF N=c1cc(OCc2ccccc2-n2cccn2)c2nn[nH]c2[nH]1 1857595312 IEXDMXWCGVLDLH-UHFFFAOYSA-N 307.317 1.530 0 1 DDAF O=C(NCCO)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccsc1 4049493 DUSLKUAHELUYGR-DZGCQCFKSA-N 316.382 1.948 0 1 DDAF CCCN(CCC)[C@H]1Cc2cccc3[nH]c(=O)c(=O)n(c23)C1 4626911 FHPMAVRSFDZOBR-ZDUSSCGKSA-N 301.390 1.737 0 1 DDAF CC(C)C(=O)NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1 7992406 ZPLURXYKHKNLGD-NKSUMMKUSA-N 314.385 1.990 0 3 DDAF O=C1N(Cc2cccnc2)C[C@@H]2CN(C3CCOCC3)CCN12 2356288071 VHHSAKKUCNTMJU-INIZCTEOSA-N 316.405 1.182 0 1 DDAF COC(=O)N[C@H](/C=C/c1ccccc1)[C@H](C(C)=O)C(=O)OC 8689942 UGRJGXUZAFZMOI-HOQBHHMFSA-N 305.330 1.803 0 1 DDAF CCOCn1c(C)c(CNc2ccc(C)cc2)c(=O)[nH]c1=O 28866788 BLRXJAXDRRUGRZ-UHFFFAOYSA-N 303.362 1.760 0 1 DDAF OC[C@@H](C1CC1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1 2356829133 IVFRBVSPAOYOOK-GJZGRUSLSA-N 307.781 1.838 0 1 DDAF CC(=O)OCC(C)=C1CC[C@@]23CO[C@@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13 2356867634 WUDUPHAKVSKYPY-NXNVCVFFSA-N 324.373 1.661 0 1 DDAF Nc1nc(C2=CCNC(=O)c3[nH]cc(Br)c32)c[nH]1 14616995 ZQPORTJXDDLMGI-UHFFFAOYSA-N 308.139 1.258 0 1 DDAF biogenic CCOC(=O)[C@H]1CC(C(=O)c2cc(Cl)ccc2N)=NN1C 40404455 XDEHCJPNZXIDBK-GFCCVEGCSA-N 309.753 1.728 0 1 DDAF Cc1c[nH]c(CN(C)c2cc([C@H]3CCCNC3)nc(C)n2)n1 46159492 GORKFHCKEMSESU-ZDUSSCGKSA-N 300.410 1.920 0 1 DDAF NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1 84670597 XBROHMNXVHEVJW-UHFFFAOYSA-N 307.331 1.913 0 1 DDAF CC[C@@H](C)c1nc2nc(N3CCC(O)CC3)ccc2[nH]c1=O 82231557 GGOIMPOUAKNZKO-SNVBAGLBSA-N 302.378 1.793 0 1 DDAF CCc1noc2cc(-c3cc(=O)n4ncc(C(N)=O)c4[nH]3)ccc12 142800674 VODLPQBTIAJPEM-UHFFFAOYSA-N 323.312 1.492 0 1 DDAF Cn1c(=O)c2c(cc(/C=C/c3cccc(O)c3)n2C)n(C)c1=O 95597559 MNKJHRSTVVUMQS-BQYQJAHWSA-N 311.341 1.452 0 1 DDAF CN1[C@H](C(=O)NCC2CC2)C[C@H]2Cn3c(nc4ccccc43)[C@H]21 254044297 DHKUCOPRZFQNET-RCBQFDQVSA-N 310.401 1.938 0 3 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@]12CN3CC[C@H]1[C@H]2C3 254193988 VQZUPPBUGNMRJI-FEUHOPSXSA-N 307.781 1.365 0 1 DDAF CNS(=O)(=O)N1CCC(c2nc3c(C)nc(C)cc3[nH]2)CC1 586956192 YYZUTVBTVUNBNI-UHFFFAOYSA-N 323.422 1.218 0 1 DDAF COC(=O)c1cc2[nH]c([C@H](O)C(C)(C)CO)nc2cc1OC 586900956 LWLMJJLEMDRLDQ-LBPRGKRZSA-N 308.334 1.410 0 1 DDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(N)ncc2[nH]1 586951729 WXESDHBCIAPFPR-UHFFFAOYSA-N 324.391 1.344 0 1 DDAF CCOC(=O)C[C@H]1CCCc2cc3c(O)nc(O)nc3nc21 587560178 XKRSJBRWIXISNH-SECBINFHSA-N 303.318 1.809 0 1 DDAF O=C1CSC[C@@H](c2nc3cc4c(cc3[nH]2)OCCCO4)N1 587043057 PCUAFNCUBZRCBF-JTQLQIEISA-N 305.359 1.628 0 1 DDAF O=C(N1CCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 13534234 XSIRNWJXBZIYEQ-PBHICJAKSA-N 324.371 1.741 0 1 DDAF C[C@@H](O)[C@H]1CNC(=O)C(=O)N1CCc1cccc2ccccc12 13662213 PASRXHJBZXVUGG-MLGOLLRUSA-N 312.369 1.090 0 3 DDAF COc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1OC 13808449 QCPZITTZIDOXGX-LXYZTQFVSA-N 323.345 1.610 0 1 DDAF CC(=O)O[C@H]1CC(C)=C[C@@H](O)C=C(CO)[C@H]2CC(C)(C)[C@]12O 1857743341 JXNSIQJORMRVGC-PNBKFKSVSA-N 310.390 1.325 0 1 DDAF Nc1ccn(CCC[C@@H](c2ccccc2)P(=O)(O)O)c(=O)n1 1633699 CNEPZYDAYHEFJQ-LBPRGKRZSA-N 323.289 1.525 0 1 DDAF COc1c(O)cc2c(c1O)C(=O)c1c(coc1CO)[C@@H]2OC 2356328294 RNOVNLHWRVTBCX-CQSZACIVSA-N 306.270 1.472 0 1 DDAF Cc1cc(C(=O)O)c(=O)n2cc(F)c(N3CC[C@H](N)C3)c(C)c12 6521513 HKJSYXCYPFMSBG-JTQLQIEISA-N 319.336 1.291 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)NC1[C@@H]2CC3C[C@@H]1CN3C2 100818848 LPLRRKNMWCCELB-HPNDQORBSA-N 321.808 1.753 0 1 DDAF CC[C@@H]1CCC(=O)N1CC(=O)NCCN1[C@@H](C)CCC[C@@H]1C 27733712 GOZSTIKDIDBVSL-SOUVJXGZSA-N 309.454 1.767 0 1 DDAF COC(=O)C1=C[C@H](O)[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@H]3C(=O)OC 2356469478 PLGSEPGVNWNSHQ-YWAHFTAISA-N 308.374 1.692 0 1 DDAF CO[C@@H]1[C@H](O)C[C@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4 2356764468 KJQLCOYWBFUGEH-RNJTYBCJSA-N 317.385 1.669 0 1 DDAF COc1ccc([C@H]2SCC(=O)N2CCN2CCNCC2)cc1 35537457 NRZYDEHIFXJTTJ-MRXNPFEDSA-N 321.446 1.174 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CNCn4ccc(N)c41)[C@@H](C2)C3=O 587436237 OTAIYJMUIPMICB-APPDUMDISA-N 311.341 1.283 0 1 DDAF CNC(=O)[C@@H]1C[C@H]1c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587236166 TZSDFCYZQHWIKA-QWWZWVQMSA-N 319.674 1.826 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CNC(=O)C1CCOCC1)O2 587388156 XAYNDMQQXUZQLC-LBPRGKRZSA-N 318.373 1.454 0 1 DDAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cnnc(O)c2[nH]1 587223358 CXESBJRJIYISPO-SECBINFHSA-N 313.317 1.142 0 1 DDAF COc1ccc(CCN2[C@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)cc1 169291697 TWMXGXSGGIIQDM-YWGMPXTDSA-N 309.409 1.998 0 1 DDAF COc1cc2ccc(=O)oc2c(O)c1OC[C@@H](O)C(C)(C)O 1857766309 VEYACWKPEQLJQY-SNVBAGLBSA-N 310.302 1.018 0 1 DDAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCc1ccc(Cl)cc1 3983180 YNGMLSKSWGCPPB-YVECIDJPSA-N 309.749 1.834 0 1 DDAF COCCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCCC[C@@H]12 4563933 IQMAQXANWFEWAQ-LSDHHAIUSA-N 302.374 1.541 0 1 DDAF Cn1c(=O)[nH]c2c(cnn2-c2cc(Cl)ccc2Cl)c1=N 100848946 UPXMWVCTPGWQDF-UHFFFAOYSA-N 310.144 1.839 0 1 DDAF COc1cc(O)c(C(=O)O)c([C@@H]2CC(=O)O[C@@]2(C)CC(=O)O)c1 2356587444 KZCNICMEMSUHNP-VFZGTOFNSA-N 324.285 1.363 0 1 DDAF C/C=C/C(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC(CC)CC 73280851 IMTIABDBJJMVLN-GUQNGCDESA-N 310.394 1.363 0 1 DDAF CN[C@@H]1CCN(c2ncnc3c2oc2ccc(C(=O)O)cc23)C1 49066812 WGTFQISCWQAIJJ-SNVBAGLBSA-N 312.329 1.872 0 1 DDAF CNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1OC 45352210 RMXNYGKHLCDIQU-UHFFFAOYSA-N 310.357 1.852 0 1 DDAF CCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)C1CC1 95895266 DBXQDVCIPBRIDR-HLLBOEOZSA-N 316.401 1.278 0 1 DDAF CN(C)CCOC[C@H]1CC[C@H]2[C@@H](CCN2C(=O)c2ccoc2)O1 299843808 YNAZJQJONKEMTG-OWCLPIDISA-N 322.405 1.620 0 1 DDAF COc1cc(OC)c2[nH]c([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2c1 587969821 AHKXSHAXVCXGMB-OWUUHHOZSA-N 306.274 1.079 0 1 DDAF O=C(Cc1ccccc1)NCCc1nc2nc(Cl)c[nH]c-2n1 587227956 BVWXFSRXNGJOIS-UHFFFAOYSA-N 315.764 1.859 0 1 DDAF OC[C@H](O)[C@H](O)c1nc2cc(Cl)cc(Br)c2[nH]1 586891956 ROYGYPHHYDIJCT-CBAPKCEASA-N 321.558 1.365 0 1 DDAF COC(=O)c1cc2nc(C(C)(C)SCC(=O)O)[nH]c2cn1 586959911 SVFKTEQEAANGQZ-UHFFFAOYSA-N 309.347 1.797 0 1 DDAF C[C@H](CCc1nc2ccc(S(=O)(=O)O)cc2[nH]1)CC(=O)O 587963574 ZQTWYWIQFQDESP-MRVPVSSYSA-N 312.347 1.853 0 1 DDAF O=C(O)[C@H]1[C@H](c2nc3c(Cl)c(Cl)cnc3[nH]2)[C@H]1C(=O)O 587970549 KAZZKCLCGWAVNL-ZGQXEFDQSA-N 316.100 1.764 0 1 DDAF Cn1ncc2c(NCCO)nc(Nc3ccc(O)cc3)nc21 1772619592 SHJYYUYPNXMBNE-UHFFFAOYSA-N 300.322 1.217 0 1 DDAF CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)C2CC2)C1 1772625396 MTOTZFYSBUUQKR-PHIMTYICSA-N 320.418 1.750 0 1 DDAF O=c1ccc(I)c2n1C[C@@H]1CNC[C@H]2C1 13519539 HXIZOYDLQDEFKK-JGVFFNPUSA-N 316.142 1.160 0 1 DDAF O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccncc1 13612310 WMVMYXUPQOVUKK-UHFFFAOYSA-N 322.280 1.232 0 1 DDAF O=C(Cc1ccccc1)NN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O 169356007 MSJDEALLCYFPIJ-ATZWAVOESA-N 322.364 1.313 0 1 DDAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(Cc1ccncc1)CC2 1857655484 HVPGWNKCNVHGCQ-UHFFFAOYSA-N 312.421 1.476 0 1 DDAF CCOc1ccccc1C1=NOC[C@]1(C)C(=O)N1CCOCC1 770874 SUYLYMYNPQBMDR-KRWDZBQOSA-N 318.373 1.685 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCC2)[C@@H]1O)c1ccccc1 2356302408 URYDPJQNQWRJML-PMPSAXMXSA-N 304.390 1.077 0 1 DDAF O=c1c(=O)c2c(Br)sc(Br)c2c1=O 1658696 LUVSHGACZRVPQQ-UHFFFAOYSA-N 323.949 1.383 0 1 DDAF O=c1c(-c2nn[nH]n2)cnc2sc3cc(Cl)ccc3n12 6513431 SIUOKGDASHEYNL-UHFFFAOYSA-N 304.722 1.743 0 1 DDAF CC(=O)Nn1cnc2c(Nc3ccc(F)cc3)ncnc2c1=N 102092089 VFWMCOVZLOHKLL-UHFFFAOYSA-N 313.296 1.278 0 1 DDAF Cc1cc(=O)c2c(O)c([C@@H]3CCN(C)C[C@H]3O)c(O)cc2o1 2356516946 PXUUTWRMWAPTOI-BXKDBHETSA-N 305.330 1.293 0 1 DDAF CN1C(=O)[C@H](Cc2ccccc2)NC(=O)C1=Cc1ccc(O)cc1 2356588776 GNSVVPUGXHFCMA-INIZCTEOSA-N 322.364 1.933 0 1 DDAF COc1ccc(C(=O)N[C@H]2CN(CC(C)C)CCC[C@H]2O)cc1 2356852820 QTUHVYIPJIRASS-DLBZAZTESA-N 320.433 1.906 0 1 DDAF C[C@@H]1CCc2c(sc3ncn([C@H](C)c4nnn[nH]4)c(=O)c23)C1 32590199 RNQDATQIMFLVSD-HTQZYQBOSA-N 316.390 1.705 0 1 DDAF Cc1ccccc1CNc1cc(N2CCN(C)CC2)nc(N)n1 45349007 QJNCEPWQQYZJCX-UHFFFAOYSA-N 312.421 1.731 0 1 DDAF Cn1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c1=O 95581189 MDSVIOSZTWLQQX-UHFFFAOYSA-N 324.319 1.708 0 1 DDAF COc1cncc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12 587204740 SLFOYMPYECNYIL-SECBINFHSA-N 319.365 1.045 0 1 DDAF O=C1CSC[C@@H](c2nc3cc(C(F)(F)F)ncc3[nH]2)N1 587043291 KEKGXFVXHUJVNZ-ZETCQYMHSA-N 302.281 1.881 0 1 DDAF COC(=O)C[C@H](C)[C@H]1NCCc2ccc(C(=O)N(C)C)cc21 962935148 YVGXDYKNESHTKU-MEDUHNTESA-N 304.390 1.774 0 1 DDAF CCOC[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 13650125 ZNHVBBAYBGIBRV-FUHWJXTLSA-N 319.401 1.548 0 1 DDAF CC[C@](C)(NC(=O)c1ccc(=O)[nH]c1)C(=O)NC1CCCC1 8624701 GYOWIBCWJNGXIE-INIZCTEOSA-N 305.378 1.332 0 3 DDAF CNC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 100645058 AGRUAOWCMFFFHK-KBXIAJHMSA-N 302.374 1.441 0 1 DDAF Nc1ccccc1NC(=O)c1ccc(N2C[C@@H]3C[C@@H]2CN3)nc1 101145085 WDPBIGFWZKRZAX-QWHCGFSZSA-N 309.373 1.467 0 1 DDAF COc1cc(C=CCSC[C@H](N)C(=O)O)cc(OC)c1O 2356554756 XJBBOFRVLANYNM-JTQLQIEISA-N 313.375 1.568 0 1 DDAF CCN(CC)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(C(C)=O)on1 15673639 LFPVQTCRGYCIAD-KBPBESRZSA-N 321.421 1.904 0 1 DDAF biogenic CC1=C(C(=O)OC2CCCC2)[C@@H](C(=O)c2ccco2)NC(=O)N1 40567100 KFNDXYZMMIKMLI-ZDUSSCGKSA-N 318.329 1.904 0 1 DDAF NC(=O)c1cccc2[nH]n(C3CCN(C4CCC4)CC3)c(=O)c12 146691663 VPFGQWNBEHLGLL-UHFFFAOYSA-N 314.389 1.618 0 1 DDAF CC(C)[C@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1 95592447 VRCMJANXTXVIJP-SECBINFHSA-N 320.401 1.075 0 1 DDAF O=C(Nc1cccc(-c2nn[nH]n2)c1)c1c[nH]c2ccncc12 621477624 QQHARFYFIRCNIB-UHFFFAOYSA-N 305.301 1.995 0 1 DDAF COC(=O)[C@H]1SCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587413254 GCEWOUPAYXEFMZ-UKRRQHHQSA-N 307.371 1.960 0 1 DDAF Oc1nc(O)c2cc([C@H]3CCCCC34OCCO4)cnc2n1 587563423 TVQHTOGCFGFURQ-LLVKDONJSA-N 303.318 1.837 0 1 DDAF Cc1c(Br)cnc2[nH]c(C[C@H]3COCCO3)nc12 586910800 SLHJTONTNYAAMZ-QMMMGPOBSA-N 312.167 1.987 0 1 DDAF NC[C@@]1(c2c(F)cccc2F)NCCc2nc3ccccn3c21 962990617 RQGLRHIOPTZFHZ-KRWDZBQOSA-N 314.339 1.961 0 1 DDAF COc1ccc(OC)c(NCc2c[nH]c3nc(N)nc(N)c23)c1 13652156 WRDZGBNCNLAYJY-UHFFFAOYSA-N 314.349 1.752 0 1 DDAF COC(=O)CCCOc1ccc2nc3c(cc2c1)[nH]c(=O)n3C 13725561 YDIXWOJNDDFCRS-UHFFFAOYSA-N 315.329 1.747 0 1 DDAF COC(=O)C[C@@]1(OC)OC(=O)c2nc3occc3c(OC)c21 15222323 FPEQNAFKRZGYPH-CQSZACIVSA-N 307.258 1.369 0 1 DDAF biogenic O=C(CN1CCC[C@@H]1C(=O)N1CC[C@@H](F)C1)N1CCCCC1 169697084 XALGUEWIKOCUNL-ZIAGYGMSSA-N 311.401 1.034 0 1 DDAF COc1cc(/C=C/C(=O)N2CC=CC2=O)cc(OC)c1OC 207123084 RZTXFCPQEOFMDN-VOTSOKGWSA-N 303.314 1.651 0 1 DDAF CCCC(=O)OCSc1ccccc1CC(=O)NCC(N)=O 1857541625 ZKXPUFNIYSSALN-UHFFFAOYSA-N 324.402 1.224 0 1 DDAF OCC1(N=c2nc(-c3ccncc3)[nH]c3cnccc23)CCC1 1857585466 RQXXATOWBUCCAY-UHFFFAOYSA-N 307.357 1.836 0 1 DDAF CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)NCCCOC 2468123 PYSHVYVZFRKWEN-QGZVFWFLSA-N 320.389 1.979 0 1 DDAF COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] 3961900 PEMVWMRDZIBBOT-UHFFFAOYSA-N 310.309 1.484 0 1 DDAF CCCN(Cc1cccc(CN(CCC)C(=N)N)n1)C(=N)N 27094834 QVXTVJQFJBIDKS-UHFFFAOYSA-N 305.430 1.293 0 1 DDAF C[C@H](NC(=O)c1ccccc1SC(=O)NC(C)(C)C)C(N)=O 27868351 NEKINZACZNEFPL-VIFPVBQESA-N 323.418 1.890 0 1 DDAF Cc1nccc(C[C@@H]2[C@H](NCC(C)(C)C)C[C@H](O)[C@H]2CO)n1 2356650724 PQPFKWUBUJPAQN-JONQDZQNSA-N 307.438 1.321 0 1 DDAF CC(=O)O[C@@H]1CCC2=C[C@@H](OC2=O)C2=C(C)C(=O)O[C@@H]2C=C1C 2356735427 XGHPJBOWUBBJFF-MGPQQGTHSA-N 318.325 1.752 0 1 DDAF COc1cc2c(cc1O)[C]1C=c3ccc4c(c3=CN1CC2)OCO4 2356864146 KMQUCKHRFPUSEY-UHFFFAOYSA-N 322.340 1.100 0 1 DDAF Cc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)OCCN)co2)cc1 82070635 IXHYQPGXOFKEDM-NSHDSACASA-N 317.345 1.270 0 1 DDAF CCOCCn1c(N2CCCN(C)CC2)nc2ccc(O)cc21 95618657 YDYQGSLFCJVMNN-UHFFFAOYSA-N 318.421 1.920 0 1 DDAF world N=c1[nH]cc2nc([C@H](CN)Cc3ccc(Cl)cc3)nc-2[nH]1 587069293 IARAUBGARUFSQZ-VIFPVBQESA-N 302.769 1.655 0 1 DDAF O=C(CCN1CCOCC1)n1ncc2ccc(Cl)cc2c1=O 587654626 MJDHGGGBTFKIIQ-UHFFFAOYSA-N 321.764 1.412 0 1 DDAF NC(=O)c1ccc2nc(CCNC(=O)Cc3ccccc3)[nH]c2c1 587228586 OSCXBOORCAKEET-UHFFFAOYSA-N 322.368 1.563 0 1 DDAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cncnc2[nH]1 587229671 AYPLCGKWLICURZ-QWRGUYRKSA-N 303.366 1.389 0 1 DDAF COC(=O)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3 5910151 OIMVXRBBDDKOPR-RTWAVKEYSA-N 305.355 1.203 0 1 DDAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O 13146958 JPCCKXXLIFFNNI-FDRIWYBQSA-N 315.325 1.554 0 1 DDAF COc1cccc2c3c(c(=O)n(C)c12)[C@@H](O)[C@H](O)C(C)(C)O3 15216882 GQGXEILPTLCMFO-OCCSQVGLSA-N 305.330 1.112 0 1 DDAF endogenous,in-man COCCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@H]1c1ccccc1 169690509 PMJPPOJBOXGKJS-KBPBESRZSA-N 314.345 1.779 0 1 DDAF COC(=O)C1=CN=C[C@H](C(=O)OC)[C@@H]1c1cccc(OC)c1 4681609 ZZJIVDRIXMCFAO-JSGCOSHPSA-N 303.314 1.709 0 1 DDAF OC1CCN(CCCOc2ccc3c(c2)CCNCC3)CC1 103240125 SOURGACQIXFLGX-UHFFFAOYSA-N 304.434 1.600 0 1 DDAF COc1nc(OC)nc(N2CCc3[nH]nc(CC(C)C)c3C2)n1 23505550 ACSXKYGPTBVITD-UHFFFAOYSA-N 318.381 1.373 0 1 DDAF NC[C@H]1CCCN(c2cccc(C(=O)c3cccnc3N)n2)C1 84655476 SINQQUQUFBZTQQ-GFCCVEGCSA-N 311.389 1.465 0 1 DDAF CN1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1 95894672 QKACYWAOJYTRPY-ZACQAIPSSA-N 316.401 1.218 0 1 DDAF Cc1ccc(N2CCO[C@H]3CN(Cc4ccoc4)C[C@H]32)nn1 96054400 RSGCTXXTEVSYSC-CABCVRRESA-N 300.362 1.468 0 1 DDAF CCOC(=O)[C@H]1COCC[C@@]12c1c(N)ccc3c1CCN2C3 962964831 ZXCUTIXYRWKQHS-DYVFJYSZSA-N 302.374 1.435 0 1 DDAF CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCO)C1 1772606968 NPKBSQHTYBKPJD-UHFFFAOYSA-N 314.389 1.832 0 1 DDAF COc1ccc(C(=O)CS(=O)(=O)c2nnc(C)s2)cc1 169327206 SEZCZVSOERRUJM-UHFFFAOYSA-N 312.372 1.512 0 1 DDAF CC[C@@H](O)[C@H]1C[C@H]2OC(=O)c3c(cc(OC)c(OC)c3O)[C@H]2O1 1857757100 IELGRTIPFVIRGM-RSVSFAPFSA-N 324.329 1.549 0 1 DDAF COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)C(=O)OC 1618881 YQVNZFALOIPTDM-UHFFFAOYSA-N 319.313 1.025 0 1 DDAF CN(C)C(=O)CN1C(=O)[C@H]2CCCCN2C(=O)c2ccccc21 4374284 SWJKLJSVEHGVAZ-CQSZACIVSA-N 315.373 1.116 0 3 DDAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@H]2[C@@]23CCN4CCCC[C@@]1(O2)[C@@]43O 2356775584 OOPWKRQLSGPZSK-QSIAMVGPSA-N 307.390 1.290 0 1 DDAF COc1cc2c(cc1O)CCN1CCC3=CC(=O)[C@H](OC)C[C@@]321 15204037 PMTDHONGUOPCID-QZTJIDSGSA-N 315.369 1.772 0 1 DDAF biogenic CN1CCC2=C[C@@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@@H]3[C@H]21)OCO5 72283130 DGQPIOQRPAGNGB-FWYOQMDTSA-N 315.325 1.043 0 1 DDAF in-vitro O=C(COc1nc(N2CCCC2)nc2ccccc12)NC1CC1 1911575958 VAWUEKKHUITPJB-UHFFFAOYSA-N 312.373 1.887 0 1 DDAF Cc1cc(=O)n(CCCc2ccccc2)c(N2CCNCC2)n1 45291057 DHPNIGRRWXUYQT-UHFFFAOYSA-N 312.417 1.594 0 1 DDAF Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)c2ccco2)cn1 96205785 GTCFDFVQRDGDOL-NWDGAFQWSA-N 300.318 1.033 0 1 DDAF CN1CCC2=CC[C@@H]3O[C@H](O)c4cc5c(cc4[C@@H]3[C@H]21)OCO5 257420235 FUVJDWFLSZRIQX-STECZYCISA-N 301.342 1.923 0 1 DDAF CN1[C@H]2CC[C@H](C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C2)N1C 299819509 CMETZZJMYSIMKL-YYIAUSFCSA-N 318.417 1.778 0 1 DDAF Cc1nn(Cc2nc3c(O)ncnc3[nH]2)c(C)c1Br 586978969 MSBNRQDMWBHETR-UHFFFAOYSA-N 323.154 1.683 0 1 DDAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CCC(N)=O 587871062 YHEDTFHFYNUQDT-UHFFFAOYSA-N 305.309 1.994 0 1 DDAF O=C(c1ccc(O)nc1)n1ncc2ccc(Cl)cc2c1=O 587652146 LORXKYRFBQYQEG-UHFFFAOYSA-N 301.689 1.839 0 1 DDAF CS(=O)(=O)/C=C/c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586925264 GFIQKFZTWFSPCS-ZZXKWVIFSA-N 306.322 1.903 0 1 DDAF Cc1nc(C(N)=O)c([C@@]2(C)NCCc3cc(C)c(F)cc32)[nH]1 962380381 WUESECILKUTSIA-INIZCTEOSA-N 302.353 1.674 0 1 DDAF OCCN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 13801541 HNDUAMFNYJMLRR-UHFFFAOYSA-N 314.364 1.741 0 1 DDAF O=C(O)C1=CS[C@@H]2/C(=C\c3cc4n(n3)CSC4)C(=O)N12 3819349 PIQJFYXOGLAPEL-GPWUBDCCSA-N 307.356 1.312 0 1 DDAF CC(=O)OCCn1c(Cc2ccc(C)cc2)nn(C(C)=O)c1=O 1650275 YWYKPULBGFWEAS-UHFFFAOYSA-N 317.345 1.167 0 1 DDAF CN1[C@H](COCc2ccc3ccccc3c2)COCS1(=O)=O 58591785 MSTRKKNMOQISQF-MRXNPFEDSA-N 321.398 1.974 0 1 DDAF Nc1nc2n(Cc3ccc(Cl)c(Cl)c3)[nH]nc-2c(=O)n1 104340875 TUKAERZXMXWLEW-UHFFFAOYSA-N 311.132 1.404 0 3 DDAF Cc1c(CCO)sc[n+]1Cc1ccc(C(F)(F)F)nc1N 29125626 ROHPYPVKNMKZMD-UHFFFAOYSA-N 318.344 1.923 0 1 DDAF CS(=O)(=O)N1CCC[C@H](Oc2ccc3c(N)nccc3c2)C1 66259418 QWXDZPSFGKFBSR-ZDUSSCGKSA-N 321.402 1.620 0 1 DDAF COC(=O)C1=CO[C@H](OC(C)=O)[C@@H]2[C@H](C)C[C@H](OC(C)=O)[C@@H]12 2356626175 MVLUZZJQQKGNMJ-DWSYZFCOSA-N 312.318 1.167 0 1 DDAF COC(=O)[C@H]1c2c(oc3cccc(O)c3c2=O)OC=C[C@H]1O 2356720199 SYWLUOKMHKDBOL-LDYMZIIASA-N 304.254 1.022 0 1 DDAF COCCNCc1ccc(C(=O)N2CCN(C(C)C)CC2)o1 35995139 XVVLYXOLLHFURN-UHFFFAOYSA-N 309.410 1.182 0 1 DDAF CC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CCC1 73310390 DTDLYOQJVWYHLI-UHFFFAOYSA-N 314.382 1.459 0 1 DDAF COc1cc2c(cc1O)[C@@H]1c3ccc(O)cc3OC[C@@]1(O)C2 13379113 RDWWRPSMRUBPHK-IRXDYDNUSA-N 300.310 1.918 0 1 DDAF biogenic O=C1OCC(OCCN2CCOCC2)=C1c1ccc(O)cc1 72142271 FSXNDMGGSRHELP-UHFFFAOYSA-N 305.330 1.009 0 1 DDAF COc1cc2c(cc1OC)[C@@]1(O)c3ccccc3C(=O)N1CC2 138424361 USBUYMLEUONOGV-SFHVURJKSA-N 311.337 1.909 0 1 DDAF C[C@@H]1CCCC[C@@H]1Oc1nc(N)c2c(=O)ccn(CCO)c2n1 84758658 MOGUCSDZZZCEKP-PWSUYJOCSA-N 318.377 1.324 0 1 DDAF O=C(N[C@H](Cc1ccncc1)C1CC(O)C1)c1ccc(CO)o1 230509783 NQCHIOMNARYVEJ-SSDMNJCBSA-N 316.357 1.279 0 1 DDAF COC1CCC2(CC1)Cc1ccc(O)cc1[C@@]21N=C(N)N(C)O1 141476500 IZKXHQPDZDWEDD-IMRCBTMISA-N 317.389 1.868 0 1 DDAF COCCN1CC[C@]2(CN(Cc3ccccn3)C[C@H]2C)C1=O 96070290 NJZIZFDVIZNPTF-RHSMWYFYSA-N 303.406 1.398 0 1 DDAF COc1cc2c(cc1OC[C@H](O)CNC(C)C)C(=O)[C@@H](C)OC2 96908367 AUFJSFDAJXGADA-DGCLKSJQSA-N 323.389 1.534 0 1 DDAF Cc1ccccc1/C=C/c1nc(N2CCN(C)CC2)[nH]c(=N)n1 473153272 ZQEJZLVFKQIUDZ-BQYQJAHWSA-N 310.405 1.515 0 1 DDAF CCCc1c(O)ccc2c1O[C@@]1(CCN[C@H](C(=O)O)C1)CC2=O 587486771 UDPLWOCQQGMPMB-YVEFUNNKSA-N 319.357 1.885 0 1 DDAF COCC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587563937 ZFMFHMPPNMWYMW-UHFFFAOYSA-N 302.378 1.073 0 1 DDAF NS(=O)(=O)/C=C/c1cc(CO)cc(C(=O)c2ccccc2)c1 13438159 SYPLJSPPNMWDAH-VOTSOKGWSA-N 317.366 1.669 0 1 DDAF O=C(C[C@H]1c2ccccc2-c2cncn21)NCc1cnccn1 1857755428 NRZOWTVGDWUZQW-HNNXBMFYSA-N 305.341 1.949 0 1 DDAF COCCCNC(=O)CCS(=O)(=O)Cc1ccccc1F 2966579 PPOVUNJCJPWUCK-UHFFFAOYSA-N 317.382 1.283 0 1 DDAF O=C(O)c1cn(C2CC2)c2cc(N3CC(O)C3)c(F)cc2c1=O 3791130 GNVVASBFANKIRW-UHFFFAOYSA-N 318.304 1.355 0 1 DDAF Cc1ccnc(NC(=O)CN2C(=O)CSc3ncccc32)c1 6802466 ZMFMKHAMJVCHGB-UHFFFAOYSA-N 314.370 1.862 0 1 DDAF CCOC(=O)Cc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)o1 6822997 YFKKLUOWNJSPNR-LLVKDONJSA-N 315.329 1.696 0 1 DDAF O=C(O)c1ccc(CNC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@@H]2C3)cc1 101658251 CXMVNZTYOLHDOJ-MQYQWHSLSA-N 317.341 1.748 0 1 DDAF CO[C@H]1[C@H]2c3cc4c(cc3CCN3CCC[C@]23C[C@H]1O)OCO4 2356764467 KJQLCOYWBFUGEH-PILAGYSTSA-N 317.385 1.669 0 1 DDAF CN([C@@H]1c2cc(Cl)ccc2OC(C)(C)[C@H]1O)S(C)(=O)=O 36159874 FYALKOBHQYRZLP-NEPJUHHUSA-N 319.810 1.804 0 1 DDAF O=C1C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@H]1O)OCO4 33830599 KINRRIROEVZHGD-IKGGRYGDSA-N 301.342 1.223 0 1 DDAF Cn1cc(C2=NCC(=O)N3CCc4c(CO)cccc4C3=C2)cn1 148986924 SJZCGJQBEHEFKY-UHFFFAOYSA-N 322.368 1.141 0 1 DDAF C[C@@H](c1nc2ccc(-n3cnnn3)cc2[nH]1)n1cc(Cl)cn1 587082602 SYJXPSCEGTUHJL-QMMMGPOBSA-N 314.740 1.998 0 1 DDAF CN(C)C(=O)c1ccc2nc([C@H](N)Cc3cscn3)[nH]c2c1 587030023 YPKKXXOIJMSCKT-LLVKDONJSA-N 315.402 1.964 0 1 DDAF CCc1cc2c(O)nc(O)nc2nc1-c1c[nH]c(C(=O)O)c1 587553572 CCVVNIUINYBISB-UHFFFAOYSA-N 300.274 1.692 0 1 DDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC1(CO)CO 587612836 WWFQMSPQSRJUGK-CYBMUJFWSA-N 302.282 1.077 0 1 DDAF O=S(=O)(c1ccc2c(c1)CN[C@@H](CF)C2)N1CCCCC1 13581945 ZJUOGHRIIRNUMW-CQSZACIVSA-N 312.410 1.845 0 1 DDAF COc1cc2ccnc3c4oc(c(c1OC)c23)=CC[C@H](O)CC=4 14715550 MSJZKLOQNQBVFQ-NSHDSACASA-N 311.337 1.714 0 1 DDAF biogenic CCC(CC)O[C@@H]1C(Cl)=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O 14944917 YORQPJJSBLLNJV-CYZMBNFOSA-N 318.801 1.373 0 1 DDAF COc1ccc(CCN2[C@H]3[C@H]4[C@@H]5C[C@H]6[C@H]7[C@H]5[C@@H]3[C@H]7[C@@]2(O)[C@H]64)cc1 169615243 TWMXGXSGGIIQDM-TVMLFGLJSA-N 309.409 1.998 0 1 DDAF COCCNC(=O)[C@@]1(C)OC(=O)[C@@H]([C@@H](C)c2ccccc2)C1=O 169718186 CHYSCUNCFAGVMX-BNLOLNQZSA-N 319.357 1.054 0 1 DDAF O=c1n(CCCCNCCc2cccs2)c(O)c2n1CCC2 169725409 BINVZIGBBVTDTQ-UHFFFAOYSA-N 321.446 1.976 0 1 DDAF O=C(Nc1ccc2nc(O)n(O)c(=O)c2c1)c1ccccc1F 1857601639 YQVFINNCXKEYNX-UHFFFAOYSA-N 315.260 1.731 0 1 DDAF CC(C)CCC(=O)N=c1ccn([C@@H]2CC[C@@H](O)[C@H](C)O2)c(O)n1 2356325772 QTTIBABZPYBECL-ZOWXZIJZSA-N 323.393 1.511 0 1 DDAF COc1cc2c3c(c1OC)N(C=O)[C@H](OC)[C@@H]3CCN2C=O 29132169 NZSGWLXZRUFFSJ-RFAUZJTJSA-N 306.318 1.103 0 1 DDAF Cc1noc(-c2ncn3c2CN(C)C(=O)c2c(F)cccc2-3)n1 26389423 KAQAEIUGWCDNND-UHFFFAOYSA-N 313.292 1.955 0 1 DDAF COc1cc(O)c2c(c1)C(=O)[C@@H]1C[C@](C)(OC)OC[C@@H]1[C@@H]2O 2356588136 JSVRKOTVDFJIKS-LZJQFABFSA-N 308.330 1.646 0 1 DDAF CC(=O)O[C@@H]1CCN2CCC[C@@H]3C(=O)C[C@H]4C[C@H](C)C[C@]32[C@@]41O 2356598312 MCFUSSOZBQRLFQ-XMXLHTQWSA-N 321.417 1.523 0 1 DDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCCC(C)(C)C)[C@@H]2O)c1 2356766252 SAOQHYZQBUHABW-QTVXIADOSA-N 309.410 1.243 0 1 DDAF N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 40943381 WKIZQVBFUYSDIG-IRXDYDNUSA-N 324.380 1.595 0 1 DDAF CC[C@@H](O)[C@@H]1C[C@@H]2OC(=O)c3c(cc(OC)c(OC)c3O)[C@@H]2O1 40976576 IELGRTIPFVIRGM-DKZXUEBISA-N 324.329 1.549 0 1 DDAF COc1cccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c12 586923401 KFUWBRPXANGYGZ-UHFFFAOYSA-N 320.374 1.420 0 1 DDAF CCCCNS(=O)(=O)c1ccc2nc(C[C@H](C)O)[nH]c2c1 586893823 WURNFDUQGBHXNZ-JTQLQIEISA-N 311.407 1.565 0 1 DDAF C[C@]1(c2nc3c(O)ncnc3[nH]2)C=C(c2ccccc2F)NO1 587154058 CAEPJAYUMFBMBY-OAHLLOKOSA-N 313.292 1.989 0 1 DDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2c(C)c(Br)cnc2[nH]1 587234438 GBLRAEFPMUCMKQ-NKWVEPMBSA-N 309.167 1.878 0 1 DDAF C[C@H]1CC(=O)N(CN2CCN(Cc3ccccc3)CC2)C1=O 1772648869 WQBYTDVUAHCGFQ-AWEZNQCLSA-N 301.390 1.157 0 1 DDAF CCOC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C[C@]23C=C[C@H]1O3 5905593 CNSGYHNQURHNQW-BASYENTBSA-N 313.353 1.532 0 1 DDAF O=C1c2ccccc2C(=O)N1CNc1cc2c([nH]c1=O)CCCC2 5974844 IEGVPFDFIKROMR-UHFFFAOYSA-N 323.352 1.919 0 1 DDAF CCCCNS(=O)(=O)c1ccc2c(c1)CN[C@H](CF)C2 13581867 SFBKDHYVEYRHRK-ZDUSSCGKSA-N 300.399 1.749 0 1 DDAF CCN1C(=O)c2ccccc2[C@@H](CC(=O)NC(=O)OC)C1=O 13601371 LZRWTNOPIUQETD-LLVKDONJSA-N 304.302 1.045 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O)Nc1nccs1 2455673 PPKIUAMTMFUVDD-SKWLPYGWSA-N 317.370 1.279 0 1 DDAF CC(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1 118760927 IEYUFXZBABQSID-JTQLQIEISA-N 302.338 1.090 0 1 DDAF CCCC[C@@H](/C=C\[C@@H]1OC(=O)C[C@@H](OC)[C@@H]1O)OC(C)=O 38781107 GKKOQWIEKASIGY-VMVKDKSBSA-N 300.351 1.356 0 1 DDAF COC(=O)[C@H]1C[C@@H]1[C@@H](NC(=O)[C@@H]1CCCN1)c1ccccc1 33363668 BXKVQCXMSHLPES-AJNGGQMLSA-N 302.374 1.405 0 1 DDAF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@]21COC(C)=O 14820182 QRTSCMLACFOJIC-OHWGHGJPSA-N 322.357 1.158 0 1 DDAF biogenic C=CC(=O)NCCCC[C@@H](CO)NC(=O)OCc1ccccc1 95560235 CAWPFXMOJFRUEA-HNNXBMFYSA-N 320.389 1.746 0 1 DDAF O=C1NN(c2ncnc3sccc23)C(=O)[C@H]2CCCC[C@@H]12 618013023 BIIKOVMRRHXHDO-BDAKNGLRSA-N 302.359 1.876 0 1 DDAF O=C1N=c2ccc(NC(=O)C3=Cc4cc(F)ccc4OC3)cc2=N1 618015864 LGVWYPFMAXOECR-UHFFFAOYSA-N 323.283 1.613 0 1 DDAF Cc1c(Br)ccc2nc([C@@H](O)[C@H](O)CO)[nH]c12 586889678 MLXJKPJIPURFCA-SCZZXKLOSA-N 301.140 1.020 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ncc[nH]c-2n1 587230476 GZISVCXGMQRXPQ-WDEREUQCSA-N 303.366 1.341 0 1 DDAF Oc1nncc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c12 587127138 SDRWAFNKDAOHLD-UHFFFAOYSA-N 302.256 1.999 0 1 DDAF O=C1C[C@@H](C[C@H](O)[C@H](O)CO)Oc2c1ccc1c2CCCC1 587533371 QLEFSBISSZIFFM-KNXALSJPSA-N 306.358 1.003 0 1 DDAF Cc1cn2cccc2c(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 1772646440 QKLDKLQKPSEPPZ-KRWDZBQOSA-N 311.389 1.905 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](N)C3)cc21 5848199 OLUJOVJKIYSLOA-SECBINFHSA-N 319.336 1.396 0 1 DDAF OC[C@@H]1[C@@H]2C[C@H]3[C@@H](OC[C@H]13)[C@H]2n1cnc2c(Cl)ncnc21 169344678 KXQQYKVZAZPNAG-ZUIBQFLOSA-N 306.753 1.294 0 1 DDAF OC[C@@H]1O[C@@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@H](O)[C@@H]1O 7996985 FMYZCZNCRILHGQ-LNFKQOIKSA-N 319.144 1.024 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc(C(=O)C(C)C)cc2)C(=O)O1 26569601 XZHXNTSAPKMXKG-AWEZNQCLSA-N 304.346 1.987 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)C2=C1[C@H](C)C[C@@H]1OC(=O)[C@H](C)[C@@H]1C2 2356516262 QUPCKACZDGAAHD-OLKPPVPOSA-N 308.374 1.977 0 1 DDAF c1ccc(CO[C@@H]2[C@@H]3OCCOC[C@@H]3O[C@H]3OCCO[C@@H]32)cc1 2356557846 DKGXMMFABMSMNH-MZBWOGCUSA-N 322.357 1.128 0 1 DDAF O=C(O)CC[C@@H]1[C@H](O)C[C@@H](O)[C@@H]1CCC(=O)CCCCCO 2356640712 NZTRLIDXRKNHHR-LXTVHRRPSA-N 316.394 1.111 0 1 DDAF Cc1cc2c(s1)=C1C(=C(O)C(=O)O[C@H]1C=CC=CCCO)C=2 2356676387 RYITUELVDVMRLK-ZDUSSCGKSA-N 316.378 1.234 0 1 DDAF CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(O)[C@@H]2OC(=O)[C@@H](C)[C@H]12 13338271 QFIKHFIONONHSR-NHXXOZAISA-N 320.341 1.076 0 1 DDAF biogenic CCOC(=O)c1cnn(C[C@H](O)CC)c1NC(=O)NC(C)C 40403735 HZNBZQDLEMXPDG-SNVBAGLBSA-N 312.370 1.361 0 1 DDAF COc1ccc(CCON2C(=N)NC(=N)NC2(C)C)cc1OC 45229810 MVARGVUGFZGHRX-UHFFFAOYSA-N 321.381 1.278 0 1 DDAF CC1(C)OC(=O)C(c2nc3cc(C(F)(F)F)ncc3[nH]2)=C1N 587255034 BTWUUELIRUJBDG-UHFFFAOYSA-N 312.251 1.982 0 1 DDAF COc1cc(-c2nc3c(O)nc(S)nc3[nH]2)cc(OC)c1O 587785452 MBIYUVZOFWRMQE-UHFFFAOYSA-N 320.330 1.737 0 1 DDAF COc1cccc2c3c(cnc12)CCN[C@@]31CC=CN(C)C1=O 963061250 AMWBKUVSJTTYGR-SFHVURJKSA-N 309.369 1.960 0 1 DDAF CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ccon1 13645221 PYAKPWZPYLXDJM-SCUASFONSA-N 309.366 1.124 0 1 DDAF CC(C)c1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCC2CC2)n1 2356288558 GWRZYOWIZQZBKY-YLFCFFPRSA-N 319.449 1.500 0 1 DDAF CC1=C2C[C@@]34C[C@@](C)(O[C@@]3(O)[C@@]3(O)CO[C@@H](C3)C4=O)[C@H]2CC1 2356476765 JSHVBRIPINRJRD-SSBCORSOSA-N 306.358 1.073 0 1 DDAF COc1ccc(C(=O)N[C@@H]2CN(CC(C)C)CCC[C@@H]2O)cc1 2356852822 QTUHVYIPJIRASS-SJORKVTESA-N 320.433 1.906 0 1 DDAF COc1ccccc1NC(=O)SC[C@H](NC(C)=O)C(=O)O 66251947 BJOUZNILPOQNSW-JTQLQIEISA-N 312.347 1.550 0 1 DDAF CCc1noc(CNc2cc([C@H]3CCCNC3)nc(C)n2)n1 39557729 UPZUMRMDYPYMBQ-NSHDSACASA-N 302.382 1.810 0 1 DDAF CC(=O)N[C@@H]1CCN(c2ncc(C)c(NCCC(C)C)n2)C1 82203228 XTGMXCKZSAGKLW-CQSZACIVSA-N 305.426 1.958 0 1 DDAF Cn1cc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)cn1 145073379 WQVAPHCMGOOMKB-UHFFFAOYSA-N 313.365 1.963 0 1 DDAF CN1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccn1 95894192 WCINXDGGQRWIST-YESZJQIVSA-N 309.369 1.501 0 1 DDAF C[C@H](O)C[C@@H]1C[C@@H]2N[C@@H](C[C@@]23C(=O)Nc2ccccc23)[C@@H]1CO 299831829 ZPMZMDMYYCLKMQ-NVMBSAOKSA-N 316.401 1.006 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(N)ncc2[nH]1 587230496 HGEULBWTOPPZTP-WDEREUQCSA-N 317.393 1.577 0 1 DDAF N#[N+]C(=C(O)CN1CCCC1=O)S(=O)(=O)c1ccccc1 1857623652 GMKSEPSFZTUICR-UHFFFAOYSA-O 308.339 1.663 0 1 DDAF COCC[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 13650133 VJIQZKDSQDPTKI-FUHWJXTLSA-N 319.401 1.548 0 1 DDAF CS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccccc1 169335744 KZMVFTNULKKUNK-HNNXBMFYSA-N 319.382 1.753 0 1 DDAF NC(=O)N1C[C@@H](O)C[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 3264097 FIQQIPHKDSOREA-OIBJUYFYSA-N 318.160 1.446 0 3 DDAF COc1cc(O)c2c(=O)cc(C)oc2c1[C@@H]1C[C@H](OC)C(=O)O1 2356394584 DHBFFEWSTQJNAJ-RYUDHWBXSA-N 320.297 1.819 0 1 DDAF COc1cccc(C(=O)NC2=N[C@H](CC(C)C)CC(=O)N2)c1 6817777 MEGSKYAGZXXYHA-GFCCVEGCSA-N 303.362 1.716 0 1 DDAF O=C(C[C@@H]1NCCC[C@@H]1O)Cn1ccc2ccccc2c1=O 26576288 ZTCCPWIJRZKNSC-HOTGVXAUSA-N 300.358 1.074 0 1 DDAF COC(=O)c1c([C@@H](OC)C(=O)OC)n(C)c2ccccc2c1=O 14691110 DOCMSFVZGDFQKA-CQSZACIVSA-N 319.313 1.186 0 1 DDAF biogenic Nc1nc(OCC2CCCC2)ncc1C(=O)NC[C@H]1CCCO1 84668736 ASAHBVROMJTWTE-GFCCVEGCSA-N 320.393 1.537 0 1 DDAF O=c1[nH]c2ccc(N3CCC[C@@H](O)C3)nc2nc1-c1ccccc1 82231386 FKWZPWOJJFSNFO-CYBMUJFWSA-N 322.368 1.946 0 1 DDAF O=C(NC[C@H]1CC2CCN1CC2)c1ccc2c(c1)OCCO2 84709315 KUCWHBWZTVOASA-CQSZACIVSA-N 302.374 1.672 0 1 DDAF C[C@@H]1CC(=O)N([C@H](C)C(=O)NCc2cccc(Cl)c2)C1=O 299859174 FIUQUPKTDDPNFB-NXEZZACHSA-N 308.765 1.740 0 1 DDAF CCn1cc(Br)c(Cc2nc3c[nH]c(=N)[nH]c-3n2)n1 587001224 VBVQDUDOXORJJT-UHFFFAOYSA-N 322.170 1.287 0 1 DDAF N=c1[nH]cc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc-2[nH]1 587077233 SEDPJVYITWKRJV-NSHDSACASA-N 314.736 1.987 0 1 DDAF COC(=O)c1ccc2nc(-c3nn(C)c(O)c3F)[nH]c2c1OC 587156790 ZAZSOUFGMAXKBF-UHFFFAOYSA-N 320.280 1.603 0 1 DDAF CCOC(=O)[C@@H]1CNCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587401554 SGZGIZJLPXGVIQ-YVEFUNNKSA-N 318.373 1.454 0 1 DDAF N=C(N)NCCCc1cn(Cc2ccc3ccccc3c2)nn1 1772574161 LKPSYQZZXATWCH-UHFFFAOYSA-N 308.389 1.895 0 1 DDAF COc1ccc(CC[C@](N)(C(=O)O)[C@H]2C[C@@H]2C(=O)O)cc1OC 13777493 FOSXFCPOIQPYNT-XMZIXOGTSA-N 323.345 1.139 0 1 DDAF CC(C)(CO)NC(=O)c1ccc(NC2CC2)c(OCC2CC2)n1 207734190 QXHXGNJRTLORGH-UHFFFAOYSA-N 319.405 1.945 0 1 DDAF CC(C)COC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(CC(C)C)C(=O)[C@@H]13)O2 488820 QJWRTSJSHIQCKG-ZJOBFFGXSA-N 307.390 1.624 0 1 DDAF COC(CNC(=O)c1coc2nc3ccccc3nc12)OC 3050747 HYRWWDXLOIJVME-UHFFFAOYSA-N 301.302 1.725 0 3 DDAF COc1ccc(-c2c(C(=O)O)[n+]([O-])c3ccccc3[n+]2[O-])cc1 102222689 CBWPZLOPXNEXQO-UHFFFAOYSA-N 312.281 1.480 0 1 DDAF Cc1cn(C[C@@H]2CN2Cc2ccc(Cl)cc2)c(=O)[nH]c1=O 66075985 OESILDJGFGKTFF-FVRDMJKUSA-N 305.765 1.383 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCC2)[C@@H]1O)Nc1ccccc1 2356299944 QXRKWIURBHZRAS-ILXRZTDVSA-N 305.378 1.079 0 1 DDAF COc1ccc(/C=C2\SC(=O)NC2=O)cc1S(=O)(=O)O 66252791 NZYSOJUYYQUZMI-YWEYNIOJSA-N 315.328 1.266 0 1 DDAF COC(=O)/C=C1\OC(=O)C(C(=O)OCc2ccccc2)=C1O 64446667 ZIIBMRSBLHORFW-YFHOEESVSA-N 304.254 1.156 0 1 DDAF COC(=O)c1cc2c(cn1)CCN1CC=C3C=C[C@@H](OC)C[C@@]321 15203476 KCJQBANVNQOQJT-RDTXWAMCSA-N 312.369 1.837 0 1 DDAF biogenic O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@H]3[C@H]5[C@@H]4[C@H]31)N2CCc1ccc2c(c1)OCO2 254132348 MYZBXDLMEOAPIJ-HTCCTMEOSA-N 323.392 1.718 0 1 DDAF O=C(C1CC1)N1CCN2C[C@@H](CO)[C@H](c3ccccc3)[C@H]2C1 299864743 MSJMJKWSXAXUJO-BBWFWOEESA-N 300.402 1.315 0 1 DDAF Cc1ccccc1CC(=O)N1C[C@H]2COC[C@@]2(CN(C)C)C1 299842063 CHNLVACRXIVUJN-FUHWJXTLSA-N 302.418 1.574 0 1 DDAF CNC(=O)[C@H]1CN(C)CCN(CCCOc2ccccc2F)C1 299850708 IUHQVUMPSKBCSH-AWEZNQCLSA-N 323.412 1.204 0 1 DDAF COC(=O)c1cc2[nH]c(/C=C/S(C)(=O)=O)nc2cc1OC 586926401 OWYGLAWMMUCOEK-SNAWJCMRSA-N 310.331 1.373 0 1 DDAF CC(C)OC(=O)C1(c2nc3c(O)ncnc3[nH]2)CC(F)(F)C1 587131262 AUJCCPPNLYMPND-UHFFFAOYSA-N 312.276 1.677 0 1 DDAF C[C@@H](F)[C@@H](N)c1nc2cc(I)cnc2[nH]1 587122041 BHIWMFGXZIMHQW-CLZZGJSISA-N 320.109 1.920 0 1 DDAF CNC(=O)[C@@H]1C[C@H]1c1nc2c(C)c(Br)cnc2[nH]1 587234439 GBLRAEFPMUCMKQ-RNFRBKRXSA-N 309.167 1.878 0 1 DDAF O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCCC1 212822 FZCGRVALNBZZBN-UHFFFAOYSA-N 309.347 1.009 0 1 DDAF C[C@@H](Sc1nnc(Cc2ccc3c(c2)OCO3)o1)C(N)=O 1378629 YZEJMJHRNJJVAX-SSDOTTSWSA-N 307.331 1.355 0 3 DDAF O=C(O)c1ccccc1NC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 100628156 MNYVHCVBIOFJSG-YFKTTZPYSA-N 305.286 1.202 0 1 DDAF N[C@@]1(C(=O)O)[C@H]2C[C@H](CCc3ccccc3)[C@@H](C2)[C@@H]1C(=O)O 101367307 UKVYGVWUUXAVTQ-REVBEMBVSA-N 303.358 1.758 0 1 DDAF CN1CCN(C(=O)c2noc3c2CCc2sccc2-3)CC1 63648775 JJTOIGDXMHWZDD-UHFFFAOYSA-N 303.387 1.889 0 1 DDAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@H]2[C@@]23CCN4CCCC[C@@]1(O2)[C@]43O 2356775591 OOPWKRQLSGPZSK-WHVLUAMXSA-N 307.390 1.290 0 1 DDAF O=C1C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)c(O)c(O)c21 33993035 IZHOCTNBTZGPNI-HNNXBMFYSA-N 318.237 1.100 0 1 DDAF CN1C=CN(CCN(C)S(=O)(=O)C(F)(F)F)/C1=C\N=O 148086397 UPSCYGUMBVFCGU-FPLPWBNLSA-N 314.289 1.052 0 1 DDAF COc1ccc(CC(=O)N[C@@H]2COc3ncccc32)c(OC)c1 146574440 JFLPHZBIGCMUKW-CQSZACIVSA-N 314.341 1.891 0 1 DDAF Cc1oncc1C(=O)N[C@@H]1CN(CC2CC2)C[C@@H]2CCCO[C@@H]21 96065184 PXCVVVBDYQMIAJ-IMJJTQAJSA-N 319.405 1.602 0 1 DDAF C[C@@H]1CN(c2ccc(C(=O)O)cc2)C(=O)c2c(N)ncnc2O1 96917779 IGKCGJAKIZMRAN-MRVPVSSYSA-N 314.301 1.185 0 1 DDAF O=C1CCCn2cc(nn2)COC[C@@H](Cc2ccccc2)N1 95898345 SMEGXRGRDNJMDW-CQSZACIVSA-N 300.362 1.316 0 1 DDAF Nc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@H]2CN3)nc1 253658946 COKQLUIWYKVRQD-KGLIPLIRSA-N 323.400 1.857 0 1 DDAF Nc1ncnc2[nH]c(/C=C/S(=O)(=O)c3ccccc3)nc12 586924068 GHUWLJUPMYVJIS-VOTSOKGWSA-N 301.331 1.380 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H]3COC[C@@H](C1)N3C)O2 587400554 QUCHXZMGYDILHV-DPIQGUFMSA-N 302.374 1.774 0 1 DDAF N=c1[nH]c2nc(CSc3cccc[n+]3[O-])nc-2c(Cl)[nH]1 586970359 XTVYHWNVDWARFS-UHFFFAOYSA-N 308.754 1.296 0 1 DDAF CC(C)(C)c1ccc2nc(CNCCNCC(=O)O)[nH]c2n1 587228493 DKWKWVSTEOGOKK-UHFFFAOYSA-N 305.382 1.019 0 1 DDAF NCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CC(=O)O 587623310 PWVDZDIJYYAHQE-UHFFFAOYSA-N 323.150 1.893 0 1 DDAF CC1(C)OC[C@H]([C@@H]2C[C@@H](c3ccccc3)NS(=O)(=O)O2)O1 12473204 YEKFBKVPGDXSIN-RWMBFGLXSA-N 313.375 1.503 0 3 DDAF CC(C)=CCn1c(=O)c2c(ncn2C)n(CC=C(C)C)c1=O 14884917 YEHJLZKHWUGOFE-UHFFFAOYSA-N 302.378 1.829 0 1 DDAF biogenic NC(=O)c1cccc(CCCCCC(=O)N2CCOC2=O)c1 1857753564 OHQNWQILBZGYFH-UHFFFAOYSA-N 304.346 1.867 0 1 DDAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2C2=CC(=O)N3CCCC[C@@H]1[C@@]23O 2356409704 QCTJLSXIDUEPQZ-WZSSVYOKSA-N 305.374 1.461 0 1 DDAF O=C(CCSc1nnc(-c2cccnc2)o1)N1CCOCC1 59133733 BSSHCKANTPYWKP-UHFFFAOYSA-N 320.374 1.473 0 1 DDAF Cc1cc(=O)[nH]c(=O)n1[C@@H]1C=C[C@@H](OC(=O)c2ccccc2)C1 103300375 WUBPOBJNEUHUTE-ZIAGYGMSSA-N 312.325 1.572 0 1 DDAF CO[C@H]1C[C@@]23C(=CC1=O)CCN2CCc1cc2c(cc13)OCO2 15204091 JMJHKPFOIXDVST-ROUUACIJSA-N 313.353 1.787 0 1 DDAF biogenic COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(C)(=O)=O 34620116 UYYUDONROJFHJE-ZDUSSCGKSA-N 308.359 1.027 0 1 DDAF CO[C@@H]1CC=C2CCN3CCCc4cnc(C(N)=O)cc4[C@]23C1 14440150 AEADEKCFIKLYRM-KDOFPFPSSA-N 313.401 1.763 0 1 DDAF biogenic N=C(N)c1cccc(-n2cc(-c3cc(C(=N)N)ccc3O)nn2)c1 45255687 FOQRNJZSEHYIEK-UHFFFAOYSA-N 321.344 1.208 0 1 DDAF CSCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O 40849201 WSOYWZOBTQZGQO-LLVKDONJSA-N 318.354 1.121 0 1 DDAF COc1cc(COc2c(C)nc(N)nc2N)cc(OC)c1OC 45186703 PWMNCIBINPBASF-UHFFFAOYSA-N 320.349 1.554 0 1 DDAF CCNC[C@H](O)COc1cc2c(cc1OC)CO[C@H](C)C2=O 96908443 LJHCOSATNDJVFN-PWSUYJOCSA-N 309.362 1.146 0 1 DDAF CCCC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1 473137251 XJLJBXJAYCZGEJ-UHFFFAOYSA-N 315.333 1.222 0 1 DDAF O=C(c1cscn1)N1CC[C@H]2[C@@H]1CCN2CC1CCOCC1 299842883 JSMPTRAYSPKZRR-GJZGRUSLSA-N 321.446 1.859 0 1 DDAF CCn1cc(Br)c(Cc2nc3cnncc3[nH]2)n1 586999587 BRSAVOBPSOZRBB-UHFFFAOYSA-N 307.155 1.923 0 1 DDAF CCN1CCC[C@H]1CNC(=O)Cn1cc2c(n1)CC[C@H](C)C2 5148457 AHUNEIURFSHPBF-ZFWWWQNUSA-N 304.438 1.608 0 3 DDAF O=C(O)c1ccc2c(c1)C(=O)N(CCc1ccc(O)cc1)C2=O 13815974 XPPOVKBMKFWWNU-UHFFFAOYSA-N 311.293 1.929 0 1 DDAF Cc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1N 14974611 MWUATQOBUPOSGS-UHFFFAOYSA-N 303.757 1.704 0 1 DDAF C[C@H]1O[C@@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)CC[C@@H]3O 15217308 WGMNUJNCGZFZPD-ZOFUNIGCSA-N 306.314 1.879 0 1 DDAF in-vitro CC(=O)O[C@H](/C=C1/C=CC(=O)O1)COC(=O)c1ccccc1 17197887 GRILELGQNUBIAJ-RNQWEJQRSA-N 302.282 1.772 0 1 DDAF biogenic,in-vitro N=c1[nH]c2nc(C3CC3)c(Cc3ccc(Cl)cc3)c(=O)n2[nH]1 1857597277 HAZUXFVCMUSZHN-UHFFFAOYSA-N 315.764 1.952 0 1 DDAF CNC(=O)[C@H](c1ccccc1F)N1CCC[C@H]1C(=O)NC1CC1 2356314464 MTFXSEUVBOBDHC-GJZGRUSLSA-N 319.380 1.356 0 1 DDAF COc1ccc2c(c1)c1nc(NCCO)nc3c1n2CCN3C 2504242 BJCMZDLFKCTOEB-UHFFFAOYSA-N 313.361 1.447 0 1 DDAF Cc1nc(NCCO)c2nnn(Cc3ccccc3F)c2n1 4375486 FVUQJJWRJDSYTN-UHFFFAOYSA-N 302.313 1.121 0 3 DDAF Fc1ccc2c(c1)=C(c1ccncc1)NN=C(c1ccccc1)N=2 103883801 OITSSJLLJPNXCW-UHFFFAOYSA-N 316.339 1.962 0 3 DDAF O=C1C[C@@H](n2nnn(C3CCCCC3)c2=S)[C@@H]2CO[C@@H]1O2 101625772 OSLIUMOXEHSZFA-ADEWGFFLSA-N 310.379 1.570 0 1 DDAF CC(=O)N1[C@@H]2CN(C(=O)NC(C)C)C[C@H]1[C@H]2c1ccccc1 100083134 XIFIZKJXGQLJIQ-ZSHCYNCHSA-N 301.390 1.803 0 1 DDAF Nc1ccccc1NC(=O)c1ccc(N2C[C@@H]3CC[C@@H]2CN3)nc1 101097883 COKQLUIWYKVRQD-UONOGXRCSA-N 323.400 1.857 0 1 DDAF CC(=O)c1ccc(N2C[C@H](CN3CCOCC3)OC2=O)cc1 29405592 SDXJPSYRXSJXQB-HNNXBMFYSA-N 304.346 1.547 0 1 DDAF O[C@@H]1CCCC[C@@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1 28239202 PTDHBHVYNLQEDV-JKSUJKDBSA-N 318.417 1.836 0 1 DDAF COc1cccc2nc(C[C@@H]3CNCC[C@@H]3CC(=O)O)[nH]c12 2356449161 CXUQWORYNREGOL-GHMZBOCLSA-N 303.362 1.814 0 1 DDAF COc1c2c(cc3oc(C(=O)O)cc(=O)c13)O[C@@H](C(C)(C)O)C2 2356652375 YJHFCJWBLAJYRN-GFCCVEGCSA-N 320.297 1.574 0 1 DDAF C[C@](N)(CO)C(=O)Nc1ccc(-c2ccc3c(c2)OCO3)cc1 35811993 URAAMRUQUPJCBN-KRWDZBQOSA-N 314.341 1.731 0 1 DDAF COc1cc(/C=C/C(=O)N2CCC[C@@H](O)C2)cc2c1OCO2 95559774 QFYVHVXDBCNFBS-ZYOFXKKJSA-N 305.330 1.420 0 1 DDAF CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@H]2C[C@@]2(C)O[C@@H]2CC[C@]2(C)O[C@H]12 238755543 FEPGWMSVSODUCQ-KXHIJTFISA-N 322.357 1.659 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3ccnc(C)c3[nH]2)n(C)c1 586947327 MBFFXHDKUQPPDA-UHFFFAOYSA-N 305.363 1.180 0 1 DDAF COc1cc2c3c(c1)O[C@@H](C(C)(C)S(C)(=O)=O)[C@@H](C2)C3=O 587448483 JTUNUFJRTRBKHT-IINYFYTJSA-N 310.371 1.634 0 1 DDAF COC(=O)[C@@H]1CSC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587451216 JGLMLDTWZMHCIH-GDLVEWKHSA-N 320.366 1.717 0 1 DDAF Cc1cc2c(cc1O)[C@](C)([C@H]1CC[C@H](N)C1)N[C@H](C(=O)O)C2 963475049 ZQMQKWBUQHPPSS-GWIFVGGISA-N 304.390 1.642 0 1 DDAF Nc1nc(-c2ccccc2)cn2c(=O)n(-c3ccc(O)cc3)nc12 1772609465 NYSJLTNEFDTVIK-UHFFFAOYSA-N 319.324 1.835 0 1 DDAF COc1cc(C[C@@]2(O)COc3cc(O)ccc3[C@H]2O)ccc1O 13481880 JIJQATZAZOPDCS-IAGOWNOFSA-N 318.325 1.506 0 1 DDAF biogenic,in-vitro CO[C@@]12C3=C[C@H](O)C[C@@H]1c1cc4c(cc1C=[N+]2CC3)OCO4 14610007 SCCZQLWAJVZURZ-QEORTHHSSA-N 300.334 1.381 0 1 DDAF O[C@@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2CCc1ccc2c(c1)OCO2 169292037 MYZBXDLMEOAPIJ-LXRUFRSTSA-N 323.392 1.718 0 1 DDAF CCNC(=O)Nc1ccc2ncc(Nc3ccn(C)n3)nc2n1 169711825 LNUNIEGZMOEYOV-UHFFFAOYSA-N 312.337 1.643 0 1 DDAF O=C(CCn1nnc(-c2cccs2)n1)NCc1ccco1 201487235 SQSSSXVVAWJPQD-UHFFFAOYSA-N 303.347 1.701 0 3 DDAF Oc1cc(N2CCN(c3ccc(Cl)cc3)CC2)nc(O)n1 1857616043 ISWPHFACVYDGBT-UHFFFAOYSA-N 306.753 1.868 0 1 DDAF COC(=O)[C@H](C[C@@H](OC)c1c(O)ccc(C(C)=O)c1O)OC 2356458431 NMXDMNJYPIEYAT-NEPJUHHUSA-N 312.318 1.566 0 1 DDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3)[C@H]2O)c1 2356297880 ZKVMHYLCKAARRL-UUAJXVIYSA-N 315.373 1.007 0 1 DDAF Cc1oc(-c2cccs2)nc1CNC(=O)Nc1nn[nH]n1 20868772 QGVQYDLWYNJVLW-UHFFFAOYSA-N 305.323 1.546 0 1 DDAF CC(=O)OC[C@@](O)(CO)c1ccc(C)cc1OC(=O)C(C)C 2356467304 LDUOKSYTKFFOFV-INIZCTEOSA-N 310.346 1.299 0 1 DDAF C[C@]1(C(=O)O)CS[C@@H]([C@H]2CSC(c3ccccc3O)=N2)N1 2356820057 FHSNJSGPSZOMPX-LJWDBELGSA-N 324.427 1.760 0 1 DDAF COCCNC(=O)[C@@]1(C)CCCN(C(=O)c2cc(C)oc2C)C1 61895739 FZFRPBUEYDUVKM-KRWDZBQOSA-N 322.405 1.901 0 3 DDAF COc1ccc2c3c1O[C@H]1[C@@H](O)[C@@H]4C[C@@H]4[C@H]4[C@H](C2)N(C)CC[C@]314 195014896 NZDWKUUQWLATLC-PVDVHLPMSA-N 313.397 1.581 0 1 DDAF O=[S@@](c1ccccc1)[C@H]1C[C@H]2CC3(CC[C@@]12O)OCCO3 195524334 LFDNYAPGGVCAIS-KKGPORQOSA-N 308.399 1.841 0 1 DDAF Oc1ccc(C[C@H]2CO[C@](O)(Cc3ccc(O)cc3)CN2)cc1 238783687 GGIYUDIPLHDPCV-MAUKXSAKSA-N 315.369 1.560 0 1 DDAF O=C1Nc2ccccc2CNC12CCN(C[C@@H]1CCNC1)CC2 299850263 VOPYPORPDQMFCT-CQSZACIVSA-N 314.433 1.172 0 1 DDAF Cc1cnc2[nH]c([C@H](CC(N)=O)NC(=O)CC(C)C)nc2c1 587204919 UVTXXKFYHGHCSF-NSHDSACASA-N 303.366 1.345 0 1 DDAF Cc1ccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2n1 586938432 JMVRLOYZWLZHEK-VIFPVBQESA-N 320.378 1.039 0 1 DDAF O=C(O)c1cnc(Nc2ccc(Br)cc2)[nH]c1=O 196051912 IGAUIBSGSKBCBX-UHFFFAOYSA-N 310.107 1.974 0 1 DDAF O=C(O)CNC(=O)c1c(O)cc(C2CCCCC2)n2ncnc12 116306647 BILVHSOZEYOVON-UHFFFAOYSA-N 318.333 1.297 0 1 DDAF O=c1cc(Cn2cc(CCCO)nn2)c2ccc(O)cc2o1 1772636318 YXQQHLQSKGOFPN-UHFFFAOYSA-N 301.302 1.063 0 1 DDAF C[C@@H](NC1=NS(=O)(=O)c2cccnc2N1)c1ccccc1 13558194 KVIYJNLHLWZSDA-SNVBAGLBSA-N 302.359 1.903 0 1 DDAF CC[C@H](CO)Nc1ccc2ncc(-c3ccc(OC)nc3)n2n1 33943558 WJQSLJMRTYGSDF-GFCCVEGCSA-N 313.361 1.983 0 1 DDAF CN1C[C@@H]2C(=O)[C@H](C1)[C@H](c1ccccn1)N(C)[C@H]2c1ccccn1 28769060 PPWRNXJJIWDLMG-LTCOOKNTSA-N 322.412 1.951 0 1 DDAF CCN1C[C@H](O)CN(C(=O)c2ccc(SC)cc2)CC1=O 105850924 UWJCJBROJISDGT-LBPRGKRZSA-N 308.403 1.074 0 1 DDAF C[C@H]1CCC[C@H](C)N1CCNC(=O)CN1C(=O)CCC1(C)C 27746788 MULJIGWYCOUKSB-KBPBESRZSA-N 309.454 1.767 0 1 DDAF N=C(N)c1ncc(-c2ccc(-c3cnc(C(=N)N)nc3)cc2)cn1 29129910 JWRXKQQTVKGYHG-UHFFFAOYSA-N 318.344 1.169 0 1 DDAF Cc1ccc2c(c1)c1oc(C(=O)Nc3nnn[nH]3)cc(=O)c1n2C 28255894 ASLQCDAHICPZRF-UHFFFAOYSA-N 324.300 1.359 0 1 DDAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H](O)CC[C@H]12 2356553239 SFVKIBXLXDDNLX-FTTRMHGTSA-N 322.445 1.901 0 1 DDAF COC(=O)[C@](O)(C[C@H](C)CCC=C(C)C)[C@@](C)(O)C(=O)OC 2356742861 GZWXFHHEDXDUGY-UHOFOFEASA-N 316.394 1.587 0 1 DDAF C[C@]12CC(=O)[C@@H]3C[C@@]1(O)O[C@H](O2)[C@H]3COC(=O)c1ccccc1 38321902 BANPEMKDTXIFRE-JAXWNDFKSA-N 318.325 1.273 0 1 DDAF COc1cc(N2C(=O)c3nccnc3C2=O)cc(OC)c1OC 71332291 JNESZYJVSXNOJC-UHFFFAOYSA-N 315.285 1.303 0 1 DDAF Cc1cc(CNc2nccc(Nc3cc(CO)[nH]n3)n2)on1 84730680 QBUIUFWFHZYWJJ-UHFFFAOYSA-N 301.310 1.344 0 1 DDAF Cc1nc([C@@H]2C[C@H]2c2nnc(C)o2)cc(-n2nc(C)nc2C)n1 142994811 ZKTOHHKAYFDNFM-VXGBXAGGSA-N 311.349 1.945 0 1 DDAF C[C@@H]1CCc2nn(CC(=O)NCCN3CCCC[C@H]3C)cc2C1 248101131 NXDWOZOSVJJQCF-HUUCEWRRSA-N 318.465 1.999 0 3 DDAF COc1ccc(OC)c(-c2nc3c[nH]c(=N)[nH]c-3n2)c1OC 587927290 OHFWKJNIFOQDKT-UHFFFAOYSA-N 301.306 1.410 0 1 DDAF COC1(OC)CCOC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587412213 MJRIZTWRVFBNSO-OAHLLOKOSA-N 307.346 1.691 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3c(C)cccc3[nH]2)n(C)c1 586947664 YYMJSEWYXUBTMJ-UHFFFAOYSA-N 304.375 1.785 0 1 DDAF O=C1NC(N2CCC[C@H](CO)C2)=N/C1=C\c1ccc(Cl)cc1 1649741 BHRTVEFXRLAEGA-QENILXLESA-N 319.792 1.871 0 1 DDAF CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(C(=O)O)cc3)nc21 28241370 WAEZDKQASCOVEK-UHFFFAOYSA-N 314.301 1.188 0 1 DDAF O=C1N[C@@](c2ccccc2)(C2CC2)C(=O)N1CN1CCOCC1 72123604 QZHXUQDHHMTZBC-KRWDZBQOSA-N 315.373 1.133 0 1 DDAF COc1ccc2c(c1OC)CCN1C(=O)c3ccccc3[C@]21O 139143208 ODHKDHSOPMWCFO-SFHVURJKSA-N 311.337 1.909 0 1 DDAF CCSCCS(=O)(=O)c1no[n+]([O-])c1-c1ccccc1 45496921 FJWIZGDDPLADSR-UHFFFAOYSA-N 314.388 1.502 0 1 DDAF Cc1cnc2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc2c1 587140715 JLBDSLMHPSHVKB-UHFFFAOYSA-N 306.322 1.720 0 1 DDAF Nc1nc(O)c2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2n1 587080708 OQJYUHIWLDBISK-MRVPVSSYSA-N 303.709 1.970 0 1 DDAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587235910 SFHVYSOHOIVQCO-SFYZADRCSA-N 307.737 1.852 0 1 DDAF O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCCCC1 2601727 WXUWAACHFWJEJG-UHFFFAOYSA-N 321.402 1.544 0 3 DDAF CCNC(=O)[C@@]1(C)CCN(Cc2ccc(C(=O)OCC)o2)C1 61927995 MDEAJERZQABXPX-INIZCTEOSA-N 308.378 1.804 0 3 DDAF O=C1O[C@@]23C[C@H](O)[C@@H](CC2=C1[C@@H]1CCCCN1)N1CCCC[C@H]13 2356654151 OXYAQOXZSUFYEP-DTFBLWLJSA-N 318.417 1.112 0 1 DDAF O=C(NC[C@@H]1COCc2nc3ccccc3n21)c1cncnc1 2356706916 AOQXAYFIYPZKRX-GFCCVEGCSA-N 309.329 1.328 0 1 DDAF CN(c1cnc(C#N)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 143362470 MWWBXFIQJUTQKP-GFCCVEGCSA-N 320.360 1.335 0 1 DDAF COC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CCC=C(C)C)C(=O)OC 238760794 GZWXFHHEDXDUGY-WQVCFCJDSA-N 316.394 1.587 0 1 DDAF COC(=O)[C@@H]1c2c(oc3cc(C)cc(O)c3c2=O)C=C[C@H]1O 96085958 LPMOHIIEWMTZSE-OQPBUACISA-N 302.282 1.451 0 1 DDAF in-vitro CC/C=C/C(C(=O)O)=C(/C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O 238761295 QSLNGRRENQSFEN-ILQLWIOASA-N 311.334 1.117 0 1 DDAF O=C([C@H]1C[C@H]2OCC[C@@H]2N(Cc2cccnc2)C1)N1CCCO1 299843603 UVBGUJUWFRHXJK-HRCADAONSA-N 317.389 1.225 0 1 DDAF CC(C)CCNC(=O)c1nc([C@H]2CCCN(C)C2)nc(O)c1O 473086914 IPGCPBKEEVZCDW-NSHDSACASA-N 322.409 1.473 0 1 DDAF CN(C(=O)Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1 587369397 GWJGLLCRMNQZQN-UHFFFAOYSA-N 310.313 1.642 0 1 DDAF N[C@@H](CP(=O)(O)O)c1nc2cc(C(F)(F)F)ncc2[nH]1 586921211 BBABBVXNIXEJMV-BYPYZUCNSA-N 310.172 1.154 0 1 DDAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2c(O)nc(N)nc2[nH]1 587040740 BDJAPDJKDYCJPL-ZCFIWIBFSA-N 322.394 1.261 0 1 DDAF CN(C)S(=O)(=O)c1ccc2nc(C3CCC(N)CC3)[nH]c2c1 587256291 DPLHHYWKSMJIPA-UHFFFAOYSA-N 322.434 1.798 0 1 DDAF OCC12CCC(c3nc4c(O)nc(S)nc4[nH]3)(CC1)CC2 586900038 ZYHKXHHKMXXWTR-UHFFFAOYSA-N 306.391 1.932 0 1 DDAF COC(=O)[C@H](C(C)=O)[C@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962895790 IQSFPJDCEZDHIV-HEHGZKQESA-N 323.320 1.018 0 1 DDAF CC(C)C[C@H](CO)N1CCN(C(=O)c2ccccc2)CCC1=O 13111164 JAAILQKFSMZKMA-MRXNPFEDSA-N 318.417 1.768 0 3 DDAF C=C1C[C@H](OC(C)=O)C[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@]12O 13321324 DXHAVLXFSGUHRS-IJJIOCNWSA-N 308.374 1.977 0 1 DDAF biogenic CC(C)(O)[C@H](O)COc1cc2c(c3oc(=O)ccc13)OCO2 205007146 BGDUFPLVHDVFDV-LLVKDONJSA-N 308.286 1.032 0 1 DDAF CC(C)[C@H](Nc1nccc(=Nc2cccc(CN)c2)[nH]1)C(=O)O 1857630220 JHRWBDMLCKJMJG-AWEZNQCLSA-N 315.377 1.622 0 1 DDAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCC3CCCC3)[C@@H]2O)n1 2356301121 VNSJYZAEHGRXPZ-XAJHFOFHSA-N 321.421 1.305 0 1 DDAF Nc1nc(-c2ncco2)nc2sc(CN3CCOCC3)cc12 118589517 PHCUNYOPWAHCPX-UHFFFAOYSA-N 317.374 1.761 0 1 DDAF O=C1CO[C@@H]2CN(C3CCC3)C[C@H]2N1Cc1ccc(F)cc1 2356640447 BYAHRGOTYRYRKG-HZPDHXFCSA-N 304.365 1.790 0 1 DDAF CSCC[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccccc2C1=O 2356761664 UEIYPBCKWIAUST-YPMHNXCESA-N 322.430 1.261 0 1 DDAF CCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccccc1 27299098 YMSBYINASRRCNJ-AWEZNQCLSA-N 320.389 1.956 0 1 DDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1nccs1 195399551 NBDQCIYTHARLCY-IQIPOGNMSA-N 317.370 1.279 0 1 DDAF CCN(C)c1ncc(C(=O)N2CCOCC2)c(-c2ccco2)n1 82142244 HNXBSZMVGQJVKK-UHFFFAOYSA-N 316.361 1.665 0 1 DDAF O=C1OC[C@H](C(=O)NC2CCCCC2)N[C@H]1Cc1ccccc1 40568177 JBQUJNWFGSSCHH-JKSUJKDBSA-N 316.401 1.562 0 1 DDAF CN1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1cccnc1 95894548 HMHJMYVNXCTXRA-GVDBMIGSSA-N 309.369 1.501 0 1 DDAF CC(=O)N(C)C[C@@H]1Oc2c(N)cccc2C(=O)N(C)C[C@@H]1C 95661974 OHMIHILWNIMSCM-HZMBPMFUSA-N 305.378 1.216 0 1 DDAF COc1cccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c12 299830159 NJDYHCYHHMDKMY-UHFFFAOYSA-N 303.343 1.886 0 1 DDAF Cc1oncc1C(=O)N[C@H]1CN(C2CCC2)C[C@H]2CCCO[C@@H]12 299842119 DIAPMPFUYMTFCZ-UHOFOFEASA-N 319.405 1.745 0 1 DDAF CN[C@H](c1cccnc1)c1nc2c(S)nc(S)nc2[nH]1 587223407 AIFDAKMMSBDYIC-SSDOTTSWSA-N 304.404 1.634 0 1 DDAF CCOC(=O)[C@@H]1Oc2ccccc2C(C(=O)OC)=C1C(=O)OC 13814539 YPJAOYOPCZKDRO-CYBMUJFWSA-N 320.297 1.110 0 3 DDAF COc1cc(CCn2ccc(=O)c(O)c2C)cc(OC)c1O 26672005 QDIQYYFEMVOGDO-UHFFFAOYSA-N 305.330 1.828 0 1 DDAF COCCNC(=O)[C@H]1c2ccccc2C(=O)N2CCCC[C@@H]12 4563935 IQMAQXANWFEWAQ-GJZGRUSLSA-N 302.374 1.541 0 1 DDAF CC[C@H](O)[C@H]1CC=C[C@@H]2CC(=O)NCCCNCCCCN21 2356471666 VCOSELLDCZPJEJ-OAGGEKHMSA-N 309.454 1.036 0 1 DDAF COc1cc([C@@H](O)CCCCCC[C@H](C)O)oc(=O)c1CO 2356632591 PBHUUYOELXANAU-AAEUAGOBSA-N 314.378 1.896 0 1 DDAF O=C1O[C@H](Cc2ccccc2)C(=O)N[C@@H]1Cc1ccc(O)cc1 2356661790 PPXPQOAPBXXNGH-HZPDHXFCSA-N 311.337 1.588 0 1 DDAF CC(=O)O[C@@H]1CCC2=C[C@@H](OC2=O)C2=C(C)C(=O)O[C@H]2C=C1C 2356735425 XGHPJBOWUBBJFF-HZSPNIEDSA-N 318.325 1.752 0 1 DDAF CCOC(=O)C1=CN2CC[C@]3(O)c4ccccc4N([C@@H]1C)[C@@H]23 2356804787 VAAAQKDVVWRLEJ-LQAWEQHXSA-N 300.358 1.575 0 1 DDAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@H]2c1ccccc1F 71341397 NDXDNTGFQFEPJN-XJKSGUPXSA-N 306.289 1.930 0 1 DDAF Oc1ccc([C@@H]2[C@H](O)CO[C@H]2[C@@H](O)c2ccc(O)c(O)c2)cc1 14589335 IUXYOUYIVWPTJW-WCXIOVBPSA-N 318.325 1.380 0 1 DDAF biogenic Cc1nccc(CNc2cc(N3CCC[C@H]3CO)ncn2)n1 72276151 UGABXDVHBCKWDQ-ZDUSSCGKSA-N 300.366 1.148 0 1 DDAF O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(O)cc1 40465230 OKQMHEALFVRDGQ-UHFFFAOYSA-N 304.267 1.058 0 1 DDAF CO[C@@H]1CC[C@@]23c4cc5c(cc4CN(C[C@H]2O)[C@H]3C1)OCO5 84731839 OFWKNXOJPAYNFO-BEMMVCDISA-N 303.358 1.411 0 1 DDAF CSc1cn([C@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2ncnc(Cl)c12 49021598 GFGFBPLBDBDSPS-SZAAMWCJSA-N 315.782 1.446 0 1 DDAF CN(C)c1ncnc(SC(=S)N2CCCC2)c1[N+](=O)[O-] 34082529 ZWWQJTVSAGLZMM-UHFFFAOYSA-N 313.408 1.924 0 1 DDAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2c(O)nc(O)nc2[nH]1 587040710 AOWQFMPXWILQTO-LURJTMIESA-N 323.378 1.384 0 1 DDAF CCS(=O)(=O)c1ccc2nc([C@H]3C[C@@H]3C(=O)NC)[nH]c2c1 587234177 CTGFDMVFCOZFCV-UWVGGRQHSA-N 307.375 1.206 0 1 DDAF COC(=O)[C@@H]1COCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587408027 GLHIWSHRYMFEEC-MEDUHNTESA-N 305.330 1.491 0 1 DDAF C[C@H](NC(=O)CC(F)(F)F)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587092903 BOZNDBFVKYQTCH-VKHMYHEASA-N 322.678 1.500 0 1 DDAF C[C@@H](O)Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586889840 HKOMNFUXOBXINK-ZCFIWIBFSA-N 308.281 1.780 0 1 DDAF C=C(C(=O)O)c1cc(O)n(-c2cc(O)cc(C(=O)O)c2)c1O 587924859 AYXMPNKKARVNSD-UHFFFAOYSA-N 305.242 1.390 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3cc(OC)ccc3[nH]2)n(C)c1 586947380 MZUWHTZIUDXVLR-UHFFFAOYSA-N 320.374 1.485 0 1 DDAF O=C(O)[C@H]1CCC[C@@]2(C1)N[C@H](C(=O)O)Cc1cccc(F)c12 962892498 CRKDKKMGMCBXOS-PKWAYOAASA-N 307.321 1.895 0 1 DDAF COC1CCC2(CC1)Oc1ccccc1[C@@]21N=C(N)N(C)C1=O 205935953 VGEHYDLIIQFDNT-XCKKERBNSA-N 315.373 1.389 0 1 DDAF Cc1cc(=NC(=O)Cn2cc(-c3ccc(Cl)cc3)nn2)[nH]o1 1857585282 QAOHORSYOWQUDA-UHFFFAOYSA-N 317.736 1.956 0 1 DDAF CC[C@H](O)CNC(=O)[C@]1(C)CON=C1c1ccc(N(C)C)cc1 769430 DCHGLQFBEXWMPR-WMLDXEAASA-N 319.405 1.380 0 1 DDAF O=C(O)CCC(=O)NC[C@@H]1COCc2nc3ccccc3n21 2356311879 VLHPOLJWJCIWCA-SNVBAGLBSA-N 303.318 1.089 0 1 DDAF Cc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2ccncc2)cc1 2356395398 PKGPFSLKAVRLQC-MWDXBVQZSA-N 312.369 1.398 0 1 DDAF Cc1nc(C)n(CCNS(=O)(=O)c2ccc(C)c(C)c2)n1 4988374 AHYVMCGOGLLHEE-UHFFFAOYSA-N 308.407 1.490 0 3 DDAF Cc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)C2CCOCC2)cc1 2356286132 UCKXXDYHOVZSCG-QAETUUGQSA-N 319.401 1.116 0 1 DDAF COc1ccc(CN2C[C@H]3CN(C)CCN3C(C)(C)C2)cc1 2356306366 LPEZTLJTGOWDQC-MRXNPFEDSA-N 303.450 1.905 0 1 DDAF O=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1CCO)[C@@H]23 72113616 NZRAYLLQFOPFMW-HWMZRRJGSA-N 310.438 1.408 0 1 DDAF COc1c(OC[C@H](O)C(C)(C)O)cc2oc(=O)ccc2c1O 14776099 MBNLVIXQRQMLBE-NSHDSACASA-N 310.302 1.018 0 1 DDAF biogenic O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(C/C=C/c4ccccc4)C(=O)[C@@H]13)O2 195443242 NNUJCNWGCDEOES-ALJYCIAESA-N 311.337 1.566 0 1 DDAF O=C(c1cccs1)N1C[C@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1 299841665 ARJXGSQBUDUHAU-BFHYXJOUSA-N 322.430 1.452 0 1 DDAF CO[C@@H](C)COC1CCC(c2nc3c(O)nc(N)nc3[nH]2)CC1 587953071 ZDBBOJOKKIOUTB-IDKOKCKLSA-N 321.381 1.718 0 1 DDAF Cc1cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2cc1F 586922967 FQVUWPREZHYNCF-UHFFFAOYSA-N 322.365 1.859 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccnc(N)c2[nH]1 587229754 BUIZGECBEWQJNE-GHMZBOCLSA-N 317.393 1.577 0 1 DDAF O=C(NCc1nc2cc(F)cc(C(=O)O)c2[nH]1)c1cscn1 587028770 WDGYICHSRMAQHS-UHFFFAOYSA-N 320.305 1.787 0 1 DDAF CCOC(=O)[C@H]1[C@@H]2C(=O)N(Cc3ccco3)C[C@]23C=C[C@H]1O3 5686406 UFTQIECOROIOFO-BRXULGCHSA-N 303.314 1.125 0 1 DDAF CC(=O)O[C@@H]1CC(C)=C2C=C[C@@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12 13325441 SYTRJRUSWMMZLV-VVJBETFHSA-N 306.358 1.753 0 1 DDAF in-man Cc1ccc(C(=O)O)cc1CCn1cnc2c1NC=NC[C@H]2O 13807574 ZBZNQVAXYSPTJT-CYBMUJFWSA-N 314.345 1.620 0 1 DDAF O=C1N[C@@H](O)c2nc3ccccc3c(=O)n2[C@H]1Cc1ccccc1 169672212 QUNZIYMNPBSOEB-YOEHRIQHSA-N 321.336 1.301 0 1 DDAF Nc1ncnc2c1c(-c1ccccc1)cn2CCC(CO)CO 22912 NUHXAVCCOYAKQP-UHFFFAOYSA-N 312.373 1.671 0 1 DDAF COc1cc(O)c2c(c1O)[C@H](OC)[C@@H]1C[C@@](C)(O)OC[C@@H]1C2=O 2356383949 GNMIZFQDJYXQMB-HUTZYBSFSA-N 324.329 1.351 0 1 DDAF O=C(NCCO)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1 4049499 UYFPWGCTUOJJHK-UKRRQHHQSA-N 300.314 1.480 0 1 DDAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccc(O)cc1)C2 102241696 GFOOTRIURAVHGP-RUZUBIRVSA-N 305.330 1.485 0 1 DDAF O=c1c(-c2cccnc2)n[nH]n1-c1cc(N2CCCCC2)ncn1 103265065 MBJNEZJJCPHLCI-UHFFFAOYSA-N 323.360 1.403 0 1 DDAF CC(C)NC[C@H](O)COc1ccc(OCCn2nccn2)cc1 27557582 PNUOGBFNOQHWPC-AWEZNQCLSA-N 320.393 1.095 0 1 DDAF CCNC[C@H]1C[C@H]1CNCCCCNC[C@H]1C[C@H]1CNCC 27523113 KHXVWBSQJUHBHS-FZDBZEDMSA-N 310.530 1.437 0 1 DDAF NCc1cc(-n2ccnc2)cc2[nH]c(-c3ccc[nH]c3=O)nc12 28893576 HFMPNPBNYYLENU-UHFFFAOYSA-N 306.329 1.563 0 1 DDAF CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCS(=O)(=O)O)C(=O)O 26023126 JLUOBYPMAVWSPY-WPVMNKCKSA-N 319.379 1.175 0 1 DDAF Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCOCC1)C3 72126091 BNYVOWLGZREVPF-VIFPVBQESA-N 318.402 1.237 0 1 DDAF COC1=C2c3cc4c(cc3CCN3CCC[C@]23C[C@H]1O)OCO4 38420688 PQWZXENVZQJUKV-ACJLOTCBSA-N 315.369 1.928 0 1 DDAF biogenic,in-vitro C[C@@H]1O[C@@H](OCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O 219955131 WGGIJTBDSYSSPD-KYEXWDHISA-N 304.383 1.675 0 1 DDAF in-vitro COc1ccccc1[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1O 473155167 PQHSLYFMDKGODY-CVEARBPZSA-N 302.282 1.784 0 1 DDAF COc1ccc(S(=O)(=O)Cc2nc3cncnc3[nH]2)cc1 586920621 OBRYHQWRJBKQJC-UHFFFAOYSA-N 304.331 1.335 0 1 DDAF Cc1ccnc2c1CCN[C@@H]2c1c(C)nn(CCC(=O)O)c1C 963071872 LOVQOBDMICBJJP-QGZVFWFLSA-N 314.389 1.913 0 1 DDAF C[C@H](O)c1c(F)cncc1-c1cnc2c(c1)CCN2C(N)=O 1772586851 YKTSWDJYVKRZRS-QMMMGPOBSA-N 302.309 1.777 0 1 DDAF CN(C)S(=O)(=O)Cc1noc2ccc(Br)cc12 169335037 JNDISOKPWPXHQS-UHFFFAOYSA-N 319.180 1.982 0 1 DDAF CC=CC=CC=C(C)[C@@H]1OC[C@H](C)[C@@H](OC)[C@@H]1OC(=O)CN 2356435477 DMLQRXAYJODTLF-ORQFMDKSSA-N 309.406 1.985 0 1 DDAF O=c1cc(-c2c[nH]c3ncccc23)nc(N2CCC(O)CC2)[nH]1 101473298 RADFZEITDDLVOJ-UHFFFAOYSA-N 311.345 1.274 0 1 DDAF CC(C)CCS(=O)(=O)c1cccc(OS(C)(=O)=O)n1 103185298 XFQFDRRSGVMYSC-UHFFFAOYSA-N 307.393 1.240 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1[C@H]2C[C@H]3CN(C2)C[C@H]13 101078315 MRKYTIJPEALHEE-HMDHDUFGSA-N 321.808 1.611 0 1 DDAF COCCOCc1c2c(c(C[C@@H](C)N)c3c1OCC3)OCC2 28821719 LSJOUYHVPXKFHU-LLVKDONJSA-N 307.390 1.609 0 1 DDAF COc1c(O)cc(CC(=O)O)c2c1O[C@@H](C[C@@H](C)O)CC2=O 2356479779 DBCWVDSQDSUZCP-APPZFPTMSA-N 310.302 1.133 0 1 DDAF Cc1ccc(CN2CC[C@H](n3c(=O)[nH]c4cncnc43)C2)s1 65256773 QPFKDOACVUSNCK-NSHDSACASA-N 315.402 1.937 0 1 DDAF Cc1cc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)no1 71317735 GGDKZQAZCLVGRA-UHFFFAOYSA-N 313.239 1.670 0 1 DDAF C[C@H](O)CN(C[C@@H](C)O)C(=O)c1cc(-c2ccccc2)[nH]n1 96272558 WZAAYXFDHGTELO-TXEJJXNPSA-N 303.362 1.281 0 1 DDAF COc1cc(O)c(C(=O)[C@H](O)Cc2ccc(O)cc2)c(O)c1 238766346 JKVAKTSAMZPUMG-CQSZACIVSA-N 304.298 1.598 0 1 DDAF COc1ccc2c(c1)CN1CN(CC(C)C)S(=O)(=O)C[C@@H]21 96020163 OAMHBHCWWWTZPF-HNNXBMFYSA-N 310.419 1.811 0 3 DDAF O=C1CC[C@@H](C(=O)N2CC(=O)N3CCc4ccccc4[C@H]3C2)C1 299820455 GWONZMNQWXWGIM-CZUORRHYSA-N 312.369 1.324 0 1 DDAF O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(SC(F)(F)F)cc2[nH]1 586893631 WEPUWSGAUNQXRR-HTQZYQBOSA-N 322.264 1.654 0 1 DDAF CCCO[C@]1(C(F)(F)F)NC(=O)N(Cc2ccccn2)C1=O 15202655 GUWRSMQPTZHJJD-GFCCVEGCSA-N 317.267 1.819 0 1 DDAF CCCN1CCN(c2ncc3c(n2)CCN(CCC)C3)CC1 15779539 UENFNPKXDMBFEE-UHFFFAOYSA-N 303.454 1.777 0 1 DDAF O=C1C[C@@H](CN2CCN(c3ncccn3)CC2)Cc2occc21 12356079 FLXRQZHNCDCQLM-CYBMUJFWSA-N 312.373 1.637 0 1 DDAF CCCNC(=O)[C@H](CC)n1ncn2c(cc3occc32)c1=O 6807550 PAPUTJLJYQLMFR-JTQLQIEISA-N 302.334 1.720 0 1 DDAF CNC(=O)[C@H](C1CCCCC1)N1CCC[C@@H]1C(=O)N1CCC1 2356490175 ZJLJGDVXNVWRGM-CABCVRRESA-N 307.438 1.378 0 1 DDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccc(N)cc2)C[C@H]2CC[C@@H]1N2C 36177521 VGZIPEKHHWAZOW-QPSCCSFWSA-N 318.373 1.450 0 1 DDAF CC(C)c1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1 40380123 USRAUIFIHOIITM-UHFFFAOYSA-N 314.393 1.813 0 1 DDAF CC(C)NC(=O)[C@]1(C)CSCC(=O)N1CCCn1ccnc1 199233381 QGFLMDFGWWFVNC-HNNXBMFYSA-N 324.450 1.132 0 3 DDAF Nc1nc(OCC2CCCC2)ncc1C(=O)NC[C@@H]1CCCO1 84668735 ASAHBVROMJTWTE-LBPRGKRZSA-N 320.393 1.537 0 1 DDAF C[C@H](NC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C)C1CC1 618012450 KLYIPJQNWKSCAZ-XALPAYFRSA-N 316.405 1.109 0 1 DDAF CS(=O)(=O)c1cccc(-c2nc3cc(N)c(N)cc3[nH]2)c1 586925570 HGGXBQZLNDNDBK-UHFFFAOYSA-N 302.359 1.798 0 1 DDAF Nc1ccc(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cn1 587254167 IJJSHPMESLNFSU-UHFFFAOYSA-N 304.331 1.378 0 1 DDAF OC[C@@H](O)[C@@H](O)c1nc2cccc(OCc3ccccc3)c2[nH]1 586892651 UUOHAGNFTQGZRK-CZUORRHYSA-N 314.341 1.529 0 1 DDAF Oc1nc(O)c2nc(C[C@H]3OCCc4ccsc43)[nH]c2n1 587035326 OVTDOKGCMINLEO-SSDOTTSWSA-N 304.331 1.682 0 1 DDAF CNS(=O)(=O)NCc1nc2cc(Cl)c(Cl)cc2[nH]1 586942326 JSJZNSIHGDHDJI-UHFFFAOYSA-N 309.178 1.424 0 1 DDAF CC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@H](C(C)C)[C@@H]2C1 5761234 LMCMRDZMDLAQJY-ALWPCLGOSA-N 310.375 1.510 0 1 DDAF in-vitro Cc1ocnc1C(=O)NCc1cccnc1N1CCC[C@@H](O)C1 12228160 RXUIALOJCHDYDX-CYBMUJFWSA-N 316.361 1.269 0 1 DDAF COc1cccc(C(=O)c2cccc(OS(N)(=O)=O)c2)c1 13444963 WHDKAZSQSIKUGW-UHFFFAOYSA-N 307.327 1.509 0 1 DDAF in-vivo O=C(C[C@H]1C(=O)NCCN1CC1CCCCC1)NC1CCC1 14980936 KZOCBPJWVSLCOD-HNNXBMFYSA-N 307.438 1.426 0 1 DDAF COCOC[C@@H]1CCCN1CN1CCC[C@H]1COCOC 19320021 KCAAXPAGXUXNTG-GJZGRUSLSA-N 302.415 1.114 0 1 DDAF CC1=C[C@H]([C@@H]2O[C@@H]3CCCN4C(=O)CC[C@@H]4[C@@H]3[C@H]2C)OC1=O 2356420016 LYIJNQRHPPKDTF-FOQYWMHZSA-N 305.374 1.663 0 1 DDAF CNC(=O)[C@H](C1CC1)N1CCC[C@@H]1C(=O)N1CCC(C)CC1 2356290124 JZCYWBCUPGMHFZ-CABCVRRESA-N 307.438 1.234 0 1 DDAF CC(C)C[C@H](NC(=O)[P@](=O)(O)[C@H](N)CC(C)C)C(=O)O 29340017 DAMWIDFVIJLVBK-UWVGGRQHSA-N 308.315 1.797 0 1 DDAF CC1(C)C[C@H]1C(=O)N/C(=C\CCCCS(=O)(=O)O)C(=O)O 26023134 JLUOBYPMAVWSPY-LKJZUNMESA-N 319.379 1.175 0 1 DDAF O=C(Nc1cccnc1)c1ccc2nc3n(c2c1)CCCNC3=O 117709672 NTXOERDSELUUJC-UHFFFAOYSA-N 321.340 1.817 0 1 DDAF CC[C@H](C)C[C@H](C)C=C[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@@H]2[C@H](O)[C@@H]1O 2356553461 AUUCDSHFBVTBJU-KUCOLDPDSA-N 312.406 1.666 0 1 DDAF CC(=O)OCC1=C2[C@@H](O)CC(C)=C=CCC(C)=C[C@@H]2OC1=O 2356620511 VNZHIFPZRMAPQW-LLJLTSHWSA-N 304.342 1.974 0 1 DDAF Nc1ncc(Br)c(-c2cc3c([nH]2)CCNC3=O)n1 28970317 JQWZRWGXKYXYLS-UHFFFAOYSA-N 308.139 1.102 0 1 DDAF COCCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc(F)c(C)c2)C1 61928729 XRJORBTYSGKGCP-KRWDZBQOSA-N 322.380 1.749 0 3 DDAF NS(=O)(=O)NCc1csc2cccc(Br)c12 43105192 FBZAPOBZDNKPQH-UHFFFAOYSA-N 321.221 1.957 0 1 DDAF in-vivo CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O 263590533 RRYXRNXOHMGYOQ-IBEHDNSVSA-N 324.373 1.456 0 3 DDAF O=[n+]1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)n(O)c2cc3c(cc21)CCC3 377846952 VEJYZNFJQIPOLB-ZLKJLUDKSA-N 313.381 2.277 0 1 DDAF CNS(=O)(=O)c1cccc(Oc2ncnc3[nH]ccc23)c1 473126175 ZHOWDSXTJILOTJ-UHFFFAOYSA-N 304.331 1.658 0 1 DDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cncc(C)c2[nH]1 586946056 QQASQYIKEVGZHY-UHFFFAOYSA-N 320.374 1.884 0 1 DDAF COC(=O)c1ccnc2[nH]c(-c3cnc(N(C)C)nc3C)nc12 587194809 ORNUYTCOTWATDK-UHFFFAOYSA-N 312.333 1.576 0 1 DDAF CCOC(=O)c1cnc(-c2cccc3c2O[C@@H](C)C3)[nH]c1=O 169335208 LRZCKAYPTLIYSK-VIFPVBQESA-N 300.314 1.937 0 1 DDAF CC(=O)NCn1cc(-c2ccc(Br)cc2)c(=O)o1 25517 ITQFOGBXKPHSGE-UHFFFAOYSA-N 311.135 1.964 0 1 DDAF COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c1cnccn1)c1ccccc1 6145282 JDLRIWUDMDNUEA-NFAWXSAZSA-N 311.341 1.757 0 1 DDAF CC(=O)N[C@H]1C[C@H]2[C@@H](O)[C@@H](C)C=C3N4CCC[C@H]1[C@@]32CCC4 103585932 HOTPLWDGRGKENH-WOISXLICSA-N 304.434 1.898 0 1 DDAF biogenic,in-vitro O=C1c2ccccc2S(=O)(=O)c2c1cccc2C1=NCCN1 29553184 SNUYCEXQEWUQED-UHFFFAOYSA-N 312.350 1.414 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCC2)[C@H]1O)c1cccs1 2356617652 LWVLDTIPAXVRJG-MBNYWOFBSA-N 310.419 1.138 0 1 DDAF COc1cc2c(cc1O)CCN1CCC3=C[C@H](O)[C@@H](OC)C[C@@]321 15204009 HPQCIRWCBBADDQ-RYQLBKOJSA-N 317.385 1.564 0 1 DDAF biogenic CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C(C)=O)[C@H]1N2C 14654324 PJHHQGQQTSEDMC-ZBFHGGJFSA-N 303.362 1.691 0 1 DDAF biogenic Cc1cnc(N(C)CCN(C)C)nc1NCc1ccccn1 82202129 VBVQKUKPINMGFH-UHFFFAOYSA-N 300.410 1.790 0 1 DDAF O=S(=O)(C[C@H]1NCc2ccccc21)NCCc1ccccc1 96020262 WCUHPRJUPNICCN-QGZVFWFLSA-N 316.426 1.993 0 3 DDAF c1ncc([C@H]2C[C@@H]2CCN2CCOCC2)cc1OC[C@@H]1CCN1 96915334 XTWPCGAWTWUDSI-ZVZYQTTQSA-N 317.433 1.648 0 1 DDAF O=C(COC[C@@]12COC[C@@H]1CN(C1CCC1)C2)N1CCCC1 299843587 UPYNNIIKDHPWHG-WMLDXEAASA-N 308.422 1.126 0 1 DDAF COCCN(C)C[C@H]1CCC[C@H]2CN(c3ncccn3)C[C@@H]12 299842599 UTFWPUZYBMVBRM-PMPSAXMXSA-N 304.438 1.907 0 1 DDAF Nc1ncc(Cl)nc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 587087322 OIVDYMCSHFOJKK-UHFFFAOYSA-N 301.697 1.837 0 1 DDAF CCN(CC)[C@@H](c1ccc(F)cc1)c1c(O)[nH]c(=O)[nH]c1=O 428283 CFCYWPLIUQUZLY-LBPRGKRZSA-N 307.325 1.339 0 1 DDAF O=C(c1cccnc1)N1CCN2C(=O)N(c3ccccc3)C[C@@H]2C1 2356301144 WBVVSFUUNFTEJZ-INIZCTEOSA-N 322.368 1.848 0 1 DDAF C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C 114419107 XCJBWBMTIYUPEB-MNOVXSKESA-N 318.352 1.595 0 1 DDAF CCOC(=O)[C@@H]1C(=O)N[C@]2(C)C[C@@H]1c1cc(OC)ccc1O2 100521346 RCYWWPFQDPVVOX-FFSVYQOJSA-N 305.330 1.587 0 1 DDAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1cccc(O)c1)C2 101988245 XCJJCRPRQYXLRE-RUZUBIRVSA-N 305.330 1.485 0 1 DDAF CC=C(C)C(=O)OC[C@](O)(CO)c1cc(OC)c(C)cc1O 2356495313 ONPYOOYIFFICNR-MRXNPFEDSA-N 310.346 1.399 0 1 DDAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2O 2356576090 NTOBPMDDIHKXFP-GLFCPODQSA-N 322.445 1.901 0 1 DDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3c4ccsc4CC[C@@H]3[C@H]12 26271524 HHMOUNPGDZHLNR-GHZHAGSWSA-N 305.355 1.328 0 1 DDAF CCc1cc(=O)oc2nc(OCc3cc(C)on3)[nH]c(=O)c12 73224800 BXKKIWRXNSTNTE-UHFFFAOYSA-N 303.274 1.314 0 1 DDAF N[C@H]1N=NC(Cc2nnn(C34CC5CC(CC(C5)C3)C4)n2)=N1 45365084 RJAOSLYQSWYNDJ-PFWQKMHXSA-N 300.370 1.248 0 1 DDAF COC(=O)[C@]1(O)c2ccoc2C[C@@]2(C(=O)OC)[C@H](C)CC[C@@]12C 238738888 DRMJOGDVCUBWOI-PEWLAIEXSA-N 322.357 1.792 0 1 DDAF COc1cc(O)c2c(c1)O[C@H]([C@]1(O)CC[C@@H](O)CC1)CC2=O 238770249 KLYYYDPRSADTCR-AUYAEMIRSA-N 308.330 1.401 0 1 DDAF O=C(O)COCc1nc2c(Br)cnc(Cl)c2[nH]1 587563786 WVAHDXSWVLIONN-UHFFFAOYSA-N 320.530 1.975 0 1 DDAF CS(=O)(=O)/C=C\c1nc2ccc(Br)nc2[nH]1 586923221 GQCNWTUSYLLMKR-PLNGDYQASA-N 302.153 1.736 0 1 DDAF NC(=O)c1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1 587028591 SSNJJCIWGDPTTM-UHFFFAOYSA-N 301.331 1.048 0 1 DDAF CN1C[C@@H](C(=O)n2ncc3ccc(Cl)cc3c2=O)CC1=O 587654703 NHPVYCJKMURVFM-VIFPVBQESA-N 305.721 1.168 0 1 DDAF CCOC(=O)c1cc(-c2nn(C(C)C)c3ncnc(N)c23)no1 1772618490 HWXHQNXJEROSLI-UHFFFAOYSA-N 316.321 1.821 0 1 DDAF CC(=O)c1ccc(N2C[C@@H](CN3CCOCC3)OC2=O)cc1 29405589 SDXJPSYRXSJXQB-OAHLLOKOSA-N 304.346 1.547 0 1 DDAF CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34 39156993 HZLPPNUEKCCNEJ-GCSSGZNBSA-N 306.406 1.413 0 1 DDAF biogenic,in-vitro O=C(NCCCCn1ccc(=O)[nH]c1=O)OCc1ccccc1 38266173 VRZNLHUABPGNRM-UHFFFAOYSA-N 317.345 1.243 0 1 DDAF O=c1[nH]c(O)nc2nc3c(cc12)CCN(Cc1ccccc1)C3 34300859 LVQGQWADNFPHNZ-UHFFFAOYSA-N 308.341 1.582 0 1 DDAF O=c1cc(O)c2ccc3c(c2o1)[C@@H](O)[C@@H](O)C1(CCCC1)O3 40975214 PRCULPMFYGNUOE-UKRRQHHQSA-N 304.298 1.598 0 1 DDAF CN1CCN(c2cc(N3Cc4ccccc4C3)nc(N)n2)CC1 45347931 INLNXPOQTXWVNV-UHFFFAOYSA-N 310.405 1.331 0 1 DDAF O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1cccc2ccccc12 98209554 SLNOQVWHLSWYRT-UHFFFAOYSA-N 310.309 1.700 0 1 DDAF in-vitro COc1c2c(cc3c1OCO3)[C@@]13C=C[C@@H](O)C[C@@H]1N(CC3)C2 257584875 VXTCKUJRGBGTEH-SEHCQNQUSA-N 301.342 1.570 0 1 DDAF Cc1cccc(CN2CC[C@H]3[C@@H]2CCN3C(=O)c2ccno2)n1 299843450 RTIJNBONCFRWIB-GJZGRUSLSA-N 312.373 1.867 0 1 DDAF CCCCCCNC(=O)n1cc(C(F)(F)F)c(=O)[nH]c1=O 95592849 LLRJQFMAXXADBL-UHFFFAOYSA-N 307.272 1.693 0 1 DDAF O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1ccncn1 299825744 NSLVZCPGMVVFLI-UHFFFAOYSA-N 312.264 1.845 0 1 DDAF CCS(=O)(=O)c1ccccc1-c1nc2c[nH]c(=N)[nH]c-2n1 586922010 JZJKSDRWCWBMKT-UHFFFAOYSA-N 303.347 1.178 0 1 DDAF N=c1[nH]c2nc([C@@H]3C[C@H](O)c4ccccc43)nc-2c(Cl)[nH]1 586904896 WMUIUBBKVDIBBG-BDAKNGLRSA-N 301.737 1.939 0 1 DDAF Cn1cc([C@]2(C)NCCc3cc(Cl)ccc32)c(=O)n(C)c1=O 963381341 VSCYSNXMAUJAKW-MRXNPFEDSA-N 319.792 1.147 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)C(C)=C2[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@@]21C 13321071 CRNHYCBDESPWOY-HQNDHYAYSA-N 308.374 1.977 0 1 DDAF biogenic O=C1C[C@@]2(C(=O)N1)c1ccccc1C(=O)N2Cc1ccccc1 13651415 DSBMTCRNWZVGOQ-SFHVURJKSA-N 306.321 1.584 0 1 DDAF O=C(Cc1ccccc1)Nc1cccc2c1C(=O)C(=O)NC2=O 13683233 CAHWTZXTEVZQAL-UHFFFAOYSA-N 308.293 1.321 0 1 DDAF O=C(Oc1ccccc1Cn1ccc(=O)[nH]c1=O)c1ccccc1 1442667 HRLXTRNTUNCBRY-UHFFFAOYSA-N 322.320 1.804 0 1 DDAF CC(C)=CN1Cc2c(C(N)=O)ccc3[nH]c(=O)n(c23)C[C@@H]1C 101633576 MSZTVIHOHAHOAM-JTQLQIEISA-N 300.362 1.556 0 1 DDAF O=P(O)(O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1 27558915 DOVAWGSFGUYGPQ-UHFFFAOYSA-N 302.106 1.591 0 1 DDAF COCc1nc2c(ccc3c2c(=O)n(C)c(=O)n3CC(C)C)[nH]1 28110243 SCFYDYQJPZAEME-UHFFFAOYSA-N 316.361 1.379 0 1 DDAF COC(=O)c1c2c(c3ccccc3c1O)OC(C)(C)[C@H](O)[C@H]2O 14594662 ZNHMFNWRNCFYHA-DZGCQCFKSA-N 318.325 1.897 0 1 DDAF biogenic CN1CCN(c2nc(N)nc3c2ncn3Cc2ccccc2)CC1 45358435 QJLJTWCOYMCQNY-UHFFFAOYSA-N 323.404 1.209 0 1 DDAF CC(C)(CS(=O)(=O)O)C(=O)OCC(C)(C)N(Cl)Cl 40877385 NOJOBTMRUMRXRQ-UHFFFAOYSA-N 322.210 1.832 0 1 DDAF O=C(O)CSC(=O)[C@@H]1CCCN1C(=O)Cc1cccs1 473131283 NYGFWYXDVDHQFT-JTQLQIEISA-N 313.400 1.626 0 1 DDAF CCn1cc(C(=O)CC(=O)C(=O)O)c2cc3c(cc21)OCO3 13584179 LQDLGGXEGUQGKU-UHFFFAOYSA-N 303.270 1.616 0 1 DDAF Cc1c(C(=O)N(C)C)cc2c(OC(=O)N(C)C)cccc2[n+]1C 1857537321 YOVLZPXYBLNOJB-UHFFFAOYSA-N 316.381 1.735 0 1 DDAF O=C(O)c1ccccc1NC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 101655278 NUEZXFVDIOSLKS-PNZRWIHMSA-N 301.298 1.846 0 1 DDAF C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](O[C@]3(C)O)[C@]2(C)C(=O)CC=C12 103581530 OVNGADDROTVNLA-XOXCYMDISA-N 306.358 1.587 0 1 DDAF biogenic,in-vitro CN1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 22446212 YOIQHSYPJYUDKZ-UHFFFAOYSA-N 310.405 1.539 0 1 DDAF CNC(=O)COc1ccccc1OC[C@H](O)[C@@H](C)NC(C)(C)C 28767681 UFZFTYMRFOGBSS-OLZOCXBDSA-N 324.421 1.328 0 1 DDAF CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(OC)cc23)C1 73159733 QPIJRQGJXMIXRD-SECBINFHSA-N 313.361 1.765 0 1 DDAF COc1cc(CC(C)=O)c2c(=O)cc(C(=O)CCO)oc2c1 95554676 UPAXPVBWMZTOBI-UHFFFAOYSA-N 304.298 1.498 0 1 DDAF O=C(Cc1cccnc1)N1[C@@H](CO)[C@@H]2c3ccccc3NC[C@@H]21 95894289 IALZKVNOGLHWAK-XYJFISCASA-N 309.369 1.405 0 1 DDAF CC(=O)Nc1cccc2c1O[C@@H](CN(C)C)[C@H](C)CN(C)C2=O 95662033 QFAOOXAIAIWHBE-ABAIWWIYSA-N 319.405 1.676 0 1 DDAF Cc1ccc(N2CC[C@H]3OCC[C@@]3(C(=O)NCC3CC3)C2)nn1 96092216 KLYOOCHPJHEKDJ-RHSMWYFYSA-N 316.405 1.297 0 1 DDAF CO[C@@H]1C[C@]23C(=C[C@H]1O)CCN2CCc1cc2c(cc13)OCO2 257767446 ZIAIDGYDHGYWBH-ZTFGCOKTSA-N 315.369 1.578 0 1 DDAF endogenous,in-man N[C@H](Cc1cscn1)c1nc2ccc(-n3cnnn3)cc2[nH]1 587029971 WILGJWIATMABBH-SNVBAGLBSA-N 312.362 1.238 0 1 DDAF CCOC[C@@]1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440673 HQJARCFJVBVSIU-SJKOYZFVSA-N 320.341 1.781 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(CC(=O)Nn4cccc41)[C@@H](C2)C3=O 587436596 RZPSHHQEESMZLQ-GTNSWQLSSA-N 310.309 1.613 0 1 DDAF CC(=O)CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1 11524495 IPGYTSUWFKARNO-AWEZNQCLSA-N 318.329 1.310 0 1 DDAF CO[C@@H]1C[C@H](c2c(O)cc3cc(C)oc(=O)c3c2O)OC1=O 13382948 RIGNEELUCYJHBN-NXEZZACHSA-N 306.270 1.516 0 1 DDAF biogenic NS(=O)(=O)/C=C/c1ccc(C(=O)c2ccccc2)cc1CO 13438141 GZNPBJSBUKYHCM-CMDGGOBGSA-N 317.366 1.669 0 1 DDAF CC[C@H](C)[C@H](N)C(=O)N1CC[C@H](OC(=O)c2ccccc2)C1 13529473 UVDIAQJYRUQNNE-QEJZJMRPSA-N 304.390 1.818 0 1 DDAF CCOC(=O)[C@H]1[C@H](C(=O)O)CN(C)[C@H](C)[C@]1(O)c1ccccc1 13584700 VRJCHXUIDSFBMX-GDLHICMESA-N 321.373 1.088 0 1 DDAF O=C(O)c1ccccc1CCCn1cnc2c1NC=NC[C@H]2O 13807483 UHZKFMSMJRYBRZ-CYBMUJFWSA-N 314.345 1.701 0 1 DDAF CCCC(=O)c1c(C)cc(C(=O)N[C@@H](CO)C(=O)O)cc1OC 2356392923 UERRLUZGPOHSRG-NSHDSACASA-N 323.345 1.162 0 1 DDAF COc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)cc1 4992100 DGWNIRKQZHUQNB-ZJOBFFGXSA-N 315.325 1.062 0 1 DDAF O=C(c1cncc(N2CC[C@]3(CCCNC3)C2)n1)N1CCCC1 67772564 DTQFAJRPNBDBKY-KRWDZBQOSA-N 315.421 1.293 0 1 DDAF CCCN(Cc1cc(O)cc(CN(CCC)C(=N)N)c1)C(=N)N 27103467 SMCQZJFACKZUDB-UHFFFAOYSA-N 320.441 1.603 0 1 DDAF O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(F)cc1 34531538 MFJQFNORBDSBEX-UHFFFAOYSA-N 306.258 1.492 0 1 DDAF COc1cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C=O)ccc1O 13407484 RRNITVUBDRMHFU-FUNVUKJBSA-N 305.330 1.709 0 1 DDAF biogenic O=C(O)c1cccc(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1 96939184 SXJUAZYBSTWULK-NEBZKDRISA-N 319.357 1.995 0 1 DDAF C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC2=CCN3CC[C@@H](OC1=O)[C@@H]23 238770324 OZPMZVHQAUHYCP-SZVFVVGYSA-N 321.373 1.150 0 1 DDAF CC1(C)OC(=O)C[C@H]1c1nc2cc3c(cc2[nH]1)OCC(=O)N3 586905978 ASQJWLBLCVVLCY-ZETCQYMHSA-N 301.302 1.703 0 1 DDAF NS(=O)(=O)Cc1ccc(-c2nc3ncnc(Cl)c3[nH]2)cc1 586931037 ZQRMUGRTORRWLY-UHFFFAOYSA-N 323.765 1.462 0 1 DDAF COC(=O)[C@@H](N=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C 587650480 LUYRVZUMRJRJAX-LBPRGKRZSA-N 310.331 1.860 0 1 DDAF CN(C)CCCNC(=S)n1ncc2ccc(Cl)cc2c1=O 587655229 XNUYMTVFBFRSAA-UHFFFAOYSA-N 324.837 1.724 0 1 DDAF CCOC(=O)[C@@H](C(=O)c1ccccc1)[C@H]1C[C@@H](C)NC(=S)N1 13545828 MYOAFEBHIMLHPU-RAIGVLPGSA-N 320.414 1.674 0 1 DDAF C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](O[C@]3(C)O)[C@]2(C)C(=O)CC[C@H]12 13572733 DMYMNQPXICHRGS-YGBAMZSJSA-N 308.374 1.667 0 3 DDAF O=C1c2cccn2[C@]2(CC(O)=NC2=O)C(=O)N1c1ccccc1 13781436 BQDCKEZUTCRBKO-INIZCTEOSA-N 309.281 1.257 0 1 DDAF O=C(O)C[C@@H](c1ccco1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100116371 LBQJCSNPNIVDQG-DSDXBANLSA-N 301.298 1.603 0 1 DDAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-n2cccn2)cc1 6939391 FZIWFTIEABHIJG-ZDUSSCGKSA-N 307.375 1.330 0 1 DDAF CCOC(=O)Cc1cnc(CN)c2cc(OC)c(OC)cc12 29329107 JBHCBDCRULRGNS-UHFFFAOYSA-N 304.346 1.816 0 1 DDAF CC(C)[C@H](NCc1cccc(CP(=O)(O)O)c1)C(=O)O 28771102 MPFMAILPDBYZDA-LBPRGKRZSA-N 301.279 1.563 0 1 DDAF C[C@H]1OC(c2ccccc2O)=N[C@H]1C(=O)NCCc1cnc[nH]1 2356802754 WJWYRWFOIATXBM-QMTHXVAHSA-N 314.345 1.008 0 1 DDAF CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(N)c1=O 6563307 UCNIVSXPGHDPSP-NEPJUHHUSA-N 303.406 1.812 0 1 DDAF biogenic O=Cc1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2C(F)(F)F)c1 36338518 WXUBLMKEFDTLAG-UHFFFAOYSA-N 323.230 1.838 0 1 DDAF COc1cc(OC)c(C(=O)CN2CCN(C)CC2)c(OC)c1 36181466 NVFJMZWXZBJPQN-UHFFFAOYSA-N 308.378 1.143 0 1 DDAF O=C1c2cncc(c2)[C@@H](O)CNCCc2c1[nH]c1ccccc21 14612626 VHXXSFCTDCAIPR-INIZCTEOSA-N 307.353 1.973 0 1 DDAF biogenic CC(C)n1cnnc1-c1cccc(NC(=O)c2ccn(C)n2)n1 1911585887 XPBCPSILRZVCHK-UHFFFAOYSA-N 311.349 1.907 0 1 DDAF CC(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@@]13OCCN1C[C@H]1CC[C@]2(O)[C@]13C 238774882 WKNQKPAPFFKRBJ-DPMUJHKHSA-N 307.390 1.003 0 1 DDAF CC(=O)O[C@@H]1[C@@H](C)C[C@@]2(O)N3CCC[C@@H]4C(=O)C[C@H]1[C@@]42CCC3 238746899 AKCWSFCMVXYCNL-YQOCMXIVSA-N 321.417 1.728 0 1 DDAF CC(=O)N1CCN(c2cncc3sc(C(N)=O)cc23)CC1 621430818 QGPKAVJZBORELK-UHFFFAOYSA-N 304.375 1.064 0 1 DDAF O[C@@H](c1nc2cnc(C(F)(F)F)[nH]c-2n1)C1CCOCC1 586912836 GXMDBCMWJLQXEC-MRVPVSSYSA-N 302.256 1.783 0 1 DDAF O=C1COc2cc3[nH]c([C@@H](O)c4cccc(O)c4)nc3cc2N1 586889554 GHDYJWFUTSCORO-HNNXBMFYSA-N 311.297 1.681 0 1 DDAF N[C@@H](N=O)c1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1 587027774 GPSRISRBEVFQHY-LBPRGKRZSA-N 316.346 1.673 0 1 DDAF COC(=O)[C@@H](c1ccc2c(O)nc(O)nc2n1)C(F)(F)F 587368799 PBEPYHICTDXOJB-ZCFIWIBFSA-N 303.196 1.255 0 1 DDAF Cn1cc(-c2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)cn1 1772592544 LCYVUKHRHXMNQG-UONOGXRCSA-N 314.393 1.263 0 1 DDAF C[C@H](C(=O)Nc1ccccn1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 13147247 ILBALVXWUVXFAY-FQEAEBOJSA-N 311.341 1.216 0 1 DDAF CCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](C(F)(F)F)C2 13687017 NYWISLIOFOIVKV-LLVKDONJSA-N 308.325 1.561 0 1 DDAF CC(=O)NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1 166894753 QBOIPJIJRFKSFL-UHFFFAOYSA-N 309.329 1.259 0 1 DDAF Cc1cccc(N2CCN(c3cc(C)nc4nnnn34)C[C@@H]2C)c1 4056496 YTYSUZDZMUFJDW-AWEZNQCLSA-N 323.404 1.851 0 3 DDAF Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1NC(=O)c1ccccn1 2356286948 UGYLVLORCNVBFW-QMCVQRASSA-N 312.369 1.398 0 1 DDAF S=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(c2ncccn2)CC1 101576145 FSRZQVBKGFMZNG-MCIONIFRSA-N 317.462 1.662 0 1 DDAF COCCNC(=O)[C@]1(C)CCCN(C(=O)c2cc(C)oc2C)C1 61895738 FZFRPBUEYDUVKM-QGZVFWFLSA-N 322.405 1.901 0 3 DDAF Cc1nc2ccccn2c1CSCC/N=c1/c(O)c(O)c1=N 26291222 ZJZJPZXVNAKCLM-YVXTXCHGSA-N 316.386 1.243 0 1 DDAF COc1ccc(-n2nc(C(=O)O)c3csc(N)c3c2=O)cc1 33981379 URXQISGQPOMOOS-UHFFFAOYSA-N 317.326 1.736 0 1 DDAF COc1cc2c(c3oc(=O)cc(CCO)c13)[C@H]1C=CO[C@@H]1O2 6017708 OECIBMLUZYCUSQ-JDNHERCYSA-N 302.282 1.682 0 1 DDAF biogenic CCN(C)c1nc(CCc2nc3c(C)ncc(C)n3n2)n(C)n1 217403649 CRSBANANINENBF-UHFFFAOYSA-N 314.397 1.111 0 1 DDAF CO[C@@H]1C[C@H]([C@H]2CC(=O)c3cc(C)cc(N)c3O2)[C@@H](OC)O1 587413613 SQQLJUKFTJHWKT-ADDUCUOXSA-N 307.346 1.893 0 1 DDAF CC(=O)NC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571848 MSHLFCHNNLRWRM-LSDHHAIUSA-N 313.309 1.859 0 1 DDAF Nc1cc2nc(CCNC(=O)OCc3ccccc3)[nH]c2cn1 587228061 GYBZSDJMJWDFEL-UHFFFAOYSA-N 311.345 2.009 0 1 DDAF CC1(C)OC(=O)C[C@H]1c1nc2cccc(S(N)(=O)=O)c2[nH]1 586910231 OHOYCJLOTSSAAA-ZETCQYMHSA-N 309.347 1.019 0 1 DDAF Cc1c(O)ccc2c1[C@](C)([C@@H](C)n1cncn1)N[C@H](C(=O)O)C2 963528531 TVMIJGHDNPNRAB-XAGWURHQSA-N 316.361 1.367 0 1 DDAF Cc1c(F)ccc2c1[C@@](C)(c1cnc(O)n(C)c1=O)NCC2 962091254 JTNNBMALQGWLCE-MRXNPFEDSA-N 303.337 1.343 0 1 DDAF COCCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2 5134116 KGGZNUKHWZHJLK-UHFFFAOYSA-N 309.391 1.913 0 3 DDAF C[C@@H](O)c1cc(-c2cc(F)c(CO)c(F)c2)c2c(N)ncnn12 206396571 NNJNFOJAJSCTDY-SSDOTTSWSA-N 320.299 1.802 0 1 DDAF CC(C)[C@@H]1Oc2ccccc2N(CC(=O)N2CCOCC2)C1=O 1361987 XXFBMUVWWVBVBI-INIZCTEOSA-N 318.373 1.295 0 3 DDAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@@]1[C@@]3(O)[C@H]2CCCO 2356356008 XTOTXDAATMTCJJ-HVEBPZSMSA-N 313.397 1.932 0 1 DDAF CC(=O)O[C@@H]1CC[C@@H]2C(=O)O[C@@H]3C4=C(C)C(=O)O[C@@H]4C[C@@H]1[C@@]23C 2356388717 ORKJJZQJJLZNFN-IEJYECKHSA-N 320.341 1.522 0 1 DDAF NC(=O)N1C[C@H](O)C[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 3264095 FIQQIPHKDSOREA-XCBNKYQSSA-N 318.160 1.446 0 3 DDAF CC(=O)N[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)CC1 101546108 MTKBKSUHBVRUFL-BETUJISGSA-N 314.382 1.551 0 1 DDAF C[S@@](=O)c1nccn1-c1ccc(C2=NNC(=O)CC2)cc1 29211386 VRSQCHGZXYYHFI-NRFANRHFSA-N 302.359 1.224 0 1 DDAF NCCC(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1O 103178807 OQHKPBNXIBBHOW-GQCTYLIASA-N 315.329 1.924 0 1 DDAF C[C@@H](N)C(=O)N[C@H](C12CC3CC(CC(C3)C1)C2)P(=O)(O)O 26292126 LWSKWINCKGKTSK-DSBWSCRRSA-N 316.338 1.170 0 1 DDAF CCCCCNc1nc(N(C)CC)c2ncn(CC(=O)O)c2n1 66103075 HCVZDCXXDOXURI-UHFFFAOYSA-N 320.397 1.969 0 1 DDAF C[C@@]12CC[C@H](CCc3nnn[nH]3)C[C@]1(C)C[C@H](C(=O)O)NC2 29226742 VFRMPTMUSXULFL-IDTSFGKNSA-N 307.398 1.392 0 1 DDAF COc1ccc([C@]23CC[C@H](O)C[C@@H]2N(C)C(=O)C3)cc1OC 2356828891 IMBDOJCKOIEMIU-YLQAJVPDSA-N 305.374 1.717 0 1 DDAF CCCCNS(=O)(=O)CCNCc1ccc(OC)cc1 61944742 GJSHMCUHERGZTB-UHFFFAOYSA-N 300.424 1.504 0 3 DDAF O=C(/C=C/c1ccc(Cl)c(Cl)c1)NN1CC(=O)NC1=O 39199378 CPOVEFJNSWEYEF-DUXPYHPUSA-N 314.128 1.590 0 1 DDAF CCOC(=O)C1=CC[C@H](c2ccccc2)N(S(C)(=O)=O)C1 199360500 GBUXUDRTEDWHKK-CQSZACIVSA-N 309.387 1.883 0 3 DDAF CO[C@H]1CC=C2CCN3CCC[C@]4(O)COC(=O)C=C4[C@]23C1 197345348 WRIFUPYHCNPXOZ-JQFCIGGWSA-N 305.374 1.174 0 1 DDAF CCCNC(=O)N1[C@H](CNC(C)=O)[C@@H](c2ccccc2)[C@@H]1CO 95894960 ZTAAKBLSOSODMQ-OWCLPIDISA-N 319.405 1.071 0 1 DDAF Cc1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2n1 586930964 XFUQHFDQYXQEIW-UHFFFAOYSA-N 302.359 1.722 0 1 DDAF C[C@H]1C[C@@H](C)C(=O)[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962928960 UYHOEWBHWUOTPT-FTLABTOESA-N 300.402 1.974 0 1 DDAF CC(=O)[C@H]1[C@H](c2ccc(F)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 12377522 PUBFKRMZYRISMK-NHCYSSNCSA-N 320.242 1.636 0 1 DDAF Nc1cccc(C[P@](=O)(O)C[C@H](CCC(=O)O)C(=O)O)c1 13470259 CHNNBYOGQBIIKA-JTQLQIEISA-N 315.262 1.605 0 1 DDAF COC(=O)CCCCCCCn1cnc2c1NC=NC[C@H]2O 13807252 MRVTVXLEPPHJJT-GFCCVEGCSA-N 308.382 1.884 0 1 DDAF C[C@@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 13861037 VXZLDKISSBSHKB-CHWSQXEVSA-N 300.400 1.901 0 1 DDAF CC(C)(C)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1 1371479 VNGIEZRXAVVIEW-UHFFFAOYSA-N 314.436 1.893 0 3 DDAF CSCCOc1ccc(-c2cc(Cc3nnn[nH]3)[nH]n2)cc1 28521174 UASGWXHFIQLWNL-UHFFFAOYSA-N 316.390 1.922 0 1 DDAF CC(=O)N(C(C)=O)c1nc2ccc(Cl)cc2n2cnnc12 26296849 ZEFJRDDTEDKDEF-UHFFFAOYSA-N 303.709 1.830 0 1 DDAF CO[C@@H]1CC=C2CCN3CCCc4cc(C(N)=O)ncc4[C@]23C1 2356534890 KWEPMWAOYRCEHQ-KDOFPFPSSA-N 313.401 1.763 0 1 DDAF Cn1cnc([C@@]2(O)C[C@H]3C(=O)CC[C@@H](O)N2c2ccccc23)c1 2356567050 FMVLFEYQBDJKSY-JLZZUVOBSA-N 313.357 1.240 0 1 DDAF CCCCC[C@H](O)C=C[C@H]1[C@H](CCC(=O)O)[C@@H](O)C[C@H]1O 2356742044 NPXVWXIFJJRRLX-LXFSFDBISA-N 300.395 1.707 0 1 DDAF C[C@@H]1OC=c2cc3n(c(=O)c2=C1O)CCc1c-3[nH]c2ccccc12 14612607 QAYZAVAIQRMIJH-JTQLQIEISA-N 320.348 1.376 0 1 DDAF biogenic Nc1nc(-c2ncco2)c2nnn(Cc3ccccc3F)c2n1 40401945 YKXAXNRPKPCUCH-UHFFFAOYSA-N 311.280 1.646 0 1 DDAF OC[C@@H]1CCCN1c1nccc(-c2c[nH]nc2-c2ccncc2)n1 299850205 OEBYHEGIXXRNRS-ZDUSSCGKSA-N 322.372 1.890 0 1 DDAF NC(=O)c1c(Br)nc2n(C3CCCC3)cnc(N)c1-2 653705284 DXZCUJNCIQMBJE-UHFFFAOYSA-N 324.182 1.942 0 1 DDAF O=C(O)c1cc(O)n(-c2nc(N3CCCCC3)ncc2F)c1O 587945381 NVSRUHOETLDYCL-UHFFFAOYSA-N 322.296 1.506 0 1 DDAF COC[C@H](C)NC(=S)n1ncc2ccc(Cl)cc2c1=O 587655186 VNTBWIPDJVKKGJ-QMMMGPOBSA-N 311.794 1.807 0 1 DDAF CS(=O)(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587562480 BOFGUVFSINTZGQ-UHFFFAOYSA-N 317.326 1.507 0 1 DDAF Nc1n[nH]c2cc(NC(=O)N[C@@H]3COc4ccccc43)ncc12 1772637943 KPUYVTDWNIXWPY-LLVKDONJSA-N 310.317 1.795 0 1 DDAF Nc1ncnc2nc(-c3ccc(N4CCOCC4)cc3)cnc12 3814321 WZEORQJKFFGZDN-UHFFFAOYSA-N 308.345 1.506 0 1 DDAF CN1CCN(C(=O)Cn2c(-c3ccccc3)csc2=N)CC1 101703912 XYYGTTPKVXBPPI-UHFFFAOYSA-N 316.430 1.470 0 1 DDAF CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)O 26294215 WQTWWNSPEQVTOS-QWHCGFSZSA-N 314.322 1.223 0 1 DDAF COc1cc(/C=C/c2nc(N)nnc2C)cc(OC)c1OC 31898963 UKQMNDGJNYOGOD-AATRIKPKSA-N 302.334 1.958 0 1 DDAF Cc1cc(=O)oc2cc(OC[C@H]3CO3)cc(OC[C@H]3CO3)c12 299839037 PMWFRPDZWQLVGT-NWDGAFQWSA-N 304.298 1.657 0 1 DDAF COC(=O)[C@H]1SCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587451953 LRWQTAFXUQLIPF-QSGSBWRWSA-N 320.366 1.860 0 1 DDAF CCOC(=O)[C@H](F)[C@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587368428 PNJRPOIPWJFRMN-GZMMTYOYSA-N 321.308 1.442 0 1 DDAF O=C1CC=C(c2nc3ncc[nH]c-3n2)NN1Cc1ccc(F)cc1 587163883 MQMPWFPLSSKRQX-UHFFFAOYSA-N 324.319 1.722 0 1 DDAF O=c1c2cc(Cl)ccc2cnn1-c1nc(O)c2c[nH]nc2n1 587653612 CBFIBKLGBUZKJZ-UHFFFAOYSA-N 314.692 1.411 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(Cl)ncc2[nH]1 587202071 BPFUBYYCIYOOFP-SECBINFHSA-N 323.784 1.690 0 1 DDAF CN(C)S(=O)(=O)c1ccc2nc(-c3cncc(N)c3)[nH]c2c1 587253518 BESNUEBIQXCUMM-UHFFFAOYSA-N 317.374 1.457 0 1 DDAF CN(C)S(=O)(=O)c1ccc2nc(-c3c[nH]ccc3=N)[nH]c2c1 587250174 XESODIWJSKPRHV-UHFFFAOYSA-N 317.374 1.288 0 1 DDAF CC(=O)C[C@]1(c2cnn(C)c2)c2ccsc2CCN1C(N)=O 962713655 PEBDTEUFPVLWOB-HNNXBMFYSA-N 318.402 1.641 0 1 DDAF CN(C)c1ncc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)n1C 962896228 AWOHCYIGZODQCL-JSGCOSHPSA-N 318.352 1.314 0 1 DDAF CCc1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c2ncnc1-2 1772642144 UZLCQAXOQKFVGP-UHFFFAOYSA-N 318.362 1.258 0 1 DDAF CN(C)CCNC(=O)c1cccc2[nH]c(-c3ccccn3)nc12 5502546 CTMFWKMLHUADDG-UHFFFAOYSA-N 309.373 1.916 0 1 DDAF COCCOC(=O)/C=C/c1cc(=O)[nH]nc1-c1ccccc1 13588731 ODKPGKZACAWLDA-BQYQJAHWSA-N 300.314 1.640 0 1 DDAF COc1cccc([C@@H](CC(N)=O)N2C(=O)c3ccccc3C2=O)c1 13757388 UMSVYDKBGARKHA-OAHLLOKOSA-N 324.336 1.908 0 1 DDAF C/C(=C/CO)C(=O)NCCCCNC(=O)/C=C\c1ccccc1 169534956 VRQBQHFFHBFLQO-OUUAWREUSA-N 316.401 1.651 0 1 DDAF CCn1c(=O)c2c3c(sc2n(CCOC)c1=O)CCCC3 1857553226 VQQPSKMMNVPFLV-UHFFFAOYSA-N 308.403 1.770 0 1 DDAF NC[C@@H]1O[C@@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@H]1O 2356299933 IUANGIGCOCCRHK-FMKPAKJESA-N 304.346 1.457 0 1 DDAF CC[C@@H]1CCC(=O)N1CC(=O)NCCN1[C@@H](C)CCC[C@H]1C 27733725 GOZSTIKDIDBVSL-QLFBSQMISA-N 309.454 1.767 0 1 DDAF O=C(CCCC/N=c1/c(S)c(O)c1=O)Nc1ccccc1 101060930 GEAWKKVSVHOYSJ-FOWTUZBSSA-N 304.371 1.626 0 1 DDAF CC(C)c1nccc(C[C@@H]2[C@H](NC3CCC3)C[C@H](O)[C@H]2CO)n1 2356414140 POCNCXDTSVABIS-NXOAAHMSSA-N 319.449 1.643 0 1 DDAF CC(C)=CCc1nc(C=C2NC(=O)[C@@H](C(C)C)NC2=O)c[nH]1 2356441057 CQRQHABGNBHMFC-CQSZACIVSA-N 302.378 1.530 0 1 DDAF CO[C@@H]1[C@H](C)O[C@H](Oc2cccc3ccc(C)nc23)[C@H](O)[C@@H]1O 2356550373 NHHUXSOGTKRKOI-MJQUHVBXSA-N 319.357 1.404 0 1 DDAF C[C@H]1NC(=O)c2cc(O)ccc2-n2c1nc1c(O)cccc1c2=O 2356723330 FNYZNOYSZSYMAX-MRVPVSSYSA-N 323.308 1.601 0 1 DDAF CC(C)n1nc(-c2c(-c3ccccc3)nc(N)[nH]c2=O)ccc1=O 142714790 KTVBKHNURUMJHE-UHFFFAOYSA-N 323.356 1.824 0 1 DDAF CC(=O)O[C@H]1CC[C@@H]2N[C@H]1C[C@@H]2S(=O)(=O)c1ccccc1 95554191 KOARYNWLUMXWBM-AJNGGQMLSA-N 309.387 1.285 0 1 DDAF CCNc1ncc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587427540 DMSITQKZHWHNAX-MLGOLLRUSA-N 311.341 2.406 0 1 DDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587236165 TZSDFCYZQHWIKA-IUYQGCFVSA-N 319.674 1.826 0 1 DDAF CC1=C(c2ccc3nc(CC4CC(N)C4)[nH]c3c2)NNC(=O)C1 587255828 YKFFGERPNMTYSF-UHFFFAOYSA-N 311.389 1.598 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C)C[C@H]1CCO)O2 587393365 HEEWGIQWAUIRFW-SJKOYZFVSA-N 304.390 1.615 0 1 DDAF CC1(C)OC(=O)C(c2nc3cc4c(cc3[nH]2)OCCCO4)=C1N 587255613 SJUIWYVCPFDDQR-UHFFFAOYSA-N 315.329 1.729 0 1 DDAF CCOC(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2CO1 169346449 VIIREZCYTZDTNM-CZUORRHYSA-N 321.373 1.565 0 1 DDAF O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)Nc1nccs1 104053760 PPKIUAMTMFUVDD-QSFUFRPTSA-N 317.370 1.279 0 1 DDAF Cc1cccc(O[C@@H]2COCCN(Cc3cnn(C)c3)C2)n1 2356301051 QJHIOUVXQNTJOZ-HNNXBMFYSA-N 302.378 1.403 0 1 DDAF Cc1ccc(=O)n(-c2ccc(OCCN3CCOCC3)cc2)c1 103233124 GEAVSCDNWLQDOY-UHFFFAOYSA-N 314.385 1.857 0 1 DDAF OCC[C@@H]1CNCc2nnc(-c3ccc(OC(F)F)cc3)n21 103302954 PSSFFOLKPUSBCU-SNVBAGLBSA-N 310.304 1.573 0 1 DDAF CCOC(=O)[C@H]1C(=O)N[C@]23CCC[C@@H]2[C@@H]1c1ccccc1O3 101500831 LTBOSOCGPQIKMW-WFTWPBCJSA-N 301.342 1.968 0 1 DDAF NC(=O)c1ccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)cc1 53297453 TUDJRPKDRCZAMT-UHFFFAOYSA-N 304.313 1.885 0 1 DDAF NC[C@@H]1O[C@@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O 2356301321 VGRQTJKKLFRTDP-YCPHGPKFSA-N 306.337 1.890 0 1 DDAF COC(C[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@@H](C)O1)OC 64510468 OEFRBLSYLRAZDR-MRRJBJDNSA-N 323.389 1.484 0 1 DDAF COc1ccc(-n2c(=O)n(O)c(=O)c3c(C)csc32)cc1 28363267 WMXSULZGMZMTCO-UHFFFAOYSA-N 304.327 1.768 0 1 DDAF CCCNC(=O)[C@]1(C)CCN(C(=O)COCc2ccccc2)C1 61896812 MRHYQCOFABNJSN-GOSISDBHSA-N 318.417 1.968 0 3 DDAF COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)C2CCC2)cc1 2356525264 LUZRIZLHYZOMGW-CAOSSQGBSA-N 305.374 1.189 0 1 DDAF C[S@](=O)c1nccn1-c1ccc(C2=NNC(=O)CC2)cc1 29211391 VRSQCHGZXYYHFI-OAQYLSRUSA-N 302.359 1.224 0 1 DDAF CC(=O)O[C@@H]1CC[C@@]2(O)C[C@@]1(C)CC[C@@H]1[C@@H](C)C(=O)O[C@H]1C2=O 2356743544 KNDNWCLWDXDPBC-DUPFMCHRSA-N 324.373 1.380 0 1 DDAF CN1C[C@H]2CN(C(=O)c3cc4ccc(Cl)nc4[nH]3)C[C@H]2C1 73240743 SPTZTDOPMDZYSL-PHIMTYICSA-N 304.781 1.850 0 1 DDAF COc1cncc(-c2c[nH]c3ncnc(N4CCOCC4)c23)n1 224885286 KUQRUOBHXPBUPN-UHFFFAOYSA-N 312.333 1.260 0 1 DDAF CCOC(=O)[C@H]1CC(C(=O)c2cc(OC)ccc2N)=NN1CC 40829655 WJNZPFQADWOQDT-CQSZACIVSA-N 319.361 1.473 0 1 DDAF CN1C(=O)N(c2cnc(C#Cc3cccnc3)cn2)CC1(C)C 143955269 NIAOZGCIQWUIQK-UHFFFAOYSA-N 307.357 1.922 0 1 DDAF NC(=O)c1ccc2c(c1)nc([C@H]1CC[C@H](O)CC1)n2CCCO 653882127 IKAXKGNBVUEIGG-AULYBMBSSA-N 317.389 1.536 0 1 DDAF Cc1ccc2c(ccc3nc(CCOCCOCCN)[nH]c32)n1 587246166 LEHXXLOSCQBCMV-UHFFFAOYSA-N 314.389 1.954 0 1 DDAF COC(=O)[C@H]1CNCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587398797 FFJPHBZTKLFALG-BDJLRTHQSA-N 304.346 1.064 0 1 DDAF O=C1C[C@](CO)(C[C@@H](O)CO)Oc2c1ccc1c2CCCC1 587529284 MUVSIFLLCIPMTQ-PXAZEXFGSA-N 306.358 1.005 0 1 DDAF COc1cncc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c12 587256312 FPKUEDUUCADENM-SECBINFHSA-N 306.366 1.568 0 1 DDAF CC1=C(c2ccc3[nH]c(/C=C/C=C\C(=O)O)nc3c2)NNC(=O)C1 587968251 MFJXSNKYKQBLQK-HZDAAVBUSA-N 324.340 1.972 0 1 DDAF CCOC(=O)C1[C@@H]2CC3(C[C@@H]12)NCCc1c(C(=O)O)cccc13 963151145 RJEDGGFUFUKSJE-NJIJSVBJSA-N 315.369 1.945 0 1 DDAF CC1=C([C@@]2(C)NCCc3cc(C)c(F)cc32)C(=O)N[C@]1(C)O 962096459 YCJXBAYBZORVSD-DLBZAZTESA-N 304.365 1.650 0 1 DDAF CCOC[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 13650124 ZNHVBBAYBGIBRV-WMZOPIPTSA-N 319.401 1.548 0 1 DDAF Cc1cn(C[C@@H]2C[N@@]2Cc2ccc(Cl)cc2)c(=O)nc1O 1857622692 OESILDJGFGKTFF-SCLBCKFNSA-N 305.765 1.795 0 1 DDAF 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COCCOc1ccc(Cc2cnc(N)nc2N)cc1OC 13726786 QZGTXNUNYCKMJC-UHFFFAOYSA-N 304.350 1.266 0 1 DDAF CN1CCN(c2cc3c(-c4ccccn4)n[nH]c3cn2)CC1=O 205255787 NPQARTQLSPTNNM-UHFFFAOYSA-N 308.345 1.298 0 1 DDAF CC(=O)N[C@@H]1CCN(C(=O)[C@@]2(C)CON=C2c2ccccc2)C1 234319 MGZKMRZFSOQGCL-PBHICJAKSA-N 315.373 1.164 0 1 DDAF O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Br)s1 103284143 FRQIHFODJFEHNG-RMKNXTFCSA-N 304.169 1.991 0 1 DDAF CCCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O 72170760 RXIWSUIHCRJILT-CQSZACIVSA-N 302.330 1.843 0 1 DDAF NCC1CCN(c2cccc(C(=O)c3cccnc3N)n2)CC1 84653830 SHVXNDZSSKGPKV-UHFFFAOYSA-N 311.389 1.465 0 1 DDAF COCCN1C(=O)c2ccccc2[C@@H]1c1nnnn1C(C)C 199225341 HOHSGNBZMSINHB-CYBMUJFWSA-N 301.350 1.446 0 3 DDAF COc1ccc2c(c1OC[C@@H](O)CNC(C)C)CO[C@@H](C)C2=O 96908426 WIEXRSIZJAVNKZ-RYUDHWBXSA-N 323.389 1.534 0 1 DDAF COc1ccc(OC)c(Nc2cnc3nc(N)nc(N)c3c2)c1 96269974 LTABRPIQAWVNMB-UHFFFAOYSA-N 312.333 1.950 0 1 DDAF CNC(=O)Nc1cc(Oc2cncc(C)c2)c(CCO)cn1 206929766 HQFPTASIEPQWFA-UHFFFAOYSA-N 302.334 1.863 0 1 DDAF 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O=[S@](c1ccccc1)[C@H]1C[C@H]2CC3(CC[C@]12O)OCCO3 5924604 LFDNYAPGGVCAIS-OQHWTSBZSA-N 308.399 1.841 0 1 DDAF Cn1cc(-c2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O 1240165249 DCRFMICOXXWYLI-UHFFFAOYSA-N 314.366 1.853 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)C(C)=CC[C@@H]2[C@@H](C=C1CO)OC(=O)[C@@H]2C 2356431613 XKDIQABGHTWXMA-NVAJDRRBSA-N 324.373 1.116 0 1 DDAF CCN(C[C@H](O)COc1ccc(C(C)(C)C)cc1)C[C@H](O)CN 4005622 VDIWDBUOXZYRJA-CVEARBPZSA-N 324.465 1.365 0 1 DDAF C[C@@H](n1cncn1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 26151104 CBIWMLQLTAZWIB-YGRLFVJLSA-N 320.303 1.297 0 1 DDAF CN1CCC[C@H]1c1nc(C2=C[C](N3CCCC3)NC=C2)no1 2356815262 SKXUTLHNXSLMJT-ZDUSSCGKSA-N 300.386 1.922 0 1 DDAF Cc1cc(C)n(CC(=O)N2CCCC[C@@H]2CCN(C)C)c(=O)n1 77538995 WPPYJXLEOPQEFL-OAHLLOKOSA-N 320.437 1.193 0 1 DDAF O=C(c1ccc[nH]1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21 96185066 ZOQXWSIZCMHUBJ-IMJJTQAJSA-N 313.357 1.466 0 1 DDAF O=C1CSC[C@H](c2nc3cc(Br)ncc3[nH]2)N1 587042883 IEEXUPBESQTZMR-SSDOTTSWSA-N 313.180 1.625 0 1 DDAF COc1cc2c3c(c1)O[C@@](C)([C@@]1(F)CCOC1=O)[C@@H](C2)C3=O 587424542 PBDQFJJVESYWHI-AMKSKSKJSA-N 306.289 1.857 0 1 DDAF CN(C)S(=O)(=O)CCc1nc2ccc3c(c2[nH]1)CCCC3 586931651 HWHRXESCTNSYIB-UHFFFAOYSA-N 307.419 1.876 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3c(O)cccc3[nH]2)n(C)c1 586946701 CRPLZTAAJMUCPO-UHFFFAOYSA-N 306.347 1.182 0 1 DDAF CC[C@]1(C2CC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963217619 HIARWLSZBSPRBG-DCGLDWPTSA-N 314.389 1.183 0 1 DDAF CC(C)(C)OC(=O)N1CC2(C1)NCCc1c(C(=O)O)cccc12 963135140 WZCCAGFSKVJCAN-UHFFFAOYSA-N 318.373 1.977 0 1 DDAF Cc1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c(N)cc1Cl 13687256 OWYKAFABUYXQLE-JTQLQIEISA-N 318.782 1.468 0 1 DDAF in-vivo CC(=O)N1CC[C@H]2CC(=O)N(CCc3c[nH]cn3)CC[C@H]2C1 15672885 SISGJGGOWMSJAP-KBPBESRZSA-N 304.394 1.059 0 1 DDAF Nc1ncc(-c2cnn(CCO)c2)cc1C(=O)Nc1ccncc1 150015687 LUAMPNIJKVRSAF-UHFFFAOYSA-N 324.344 1.167 0 1 DDAF NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)[nH]c2=O)cc1 169306768 IODUDLIOKUDVMQ-UHFFFAOYSA-N 315.354 1.480 0 1 DDAF C[C@@H]1NC(=O)NC(=O)[C@H]1CCC(=O)N1CCc2ccccc21 208344821 DMUSCMJOUXXFRU-JQWIXIFHSA-N 301.346 1.200 0 1 DDAF N=C(N)Nc1ccc(C(=O)Oc2cccc(NC(=N)N)c2)cc1 1857557818 NZLVNMKUJSSYKG-UHFFFAOYSA-N 312.333 1.517 0 1 DDAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@@](C)(O)CC[C@@H]3[C@H]1C5 2356343226 NBKVWIJQJMEQLE-FQWUGETNSA-N 301.386 1.812 0 1 DDAF O=C(O)c1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1 100628125 MUEOWMYPHOFAMJ-YFKTTZPYSA-N 305.286 1.202 0 1 DDAF OC[C@H]1[C@H](Cc2ccnc(C3CC3)n2)[C@H](NC2CCC2)C[C@H]1O 2356319374 BTALCSHUJYJJAI-MWDXBVQZSA-N 317.433 1.397 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)NC1[C@H]2CC3C[C@H]1CN3C2 100818852 LPLRRKNMWCCELB-GPVDEOGHSA-N 321.808 1.753 0 1 DDAF O=C1COc2ccc(N3CCOC[C@H]3c3ccccc3)nc2N1 115888649 AUSLDGVMWQDFIM-ZDUSSCGKSA-N 311.341 1.990 0 1 DDAF O[C@H]1CC(CNCC2CCCC2)(COc2cnccn2)C[C@@H]1O 2356761160 MAMOWRBBEXGPFO-GJZGRUSLSA-N 321.421 1.137 0 1 DDAF O=C(O)c1cc(O)c([C@@H]2OC(=O)c3c(O)cc(O)cc32)c(O)c1 13411103 MYNCQCHJQQBWNF-CYBMUJFWSA-N 318.237 1.467 0 1 DDAF biogenic NCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccccc12 71294886 TUOXXENDICUNMW-UHFFFAOYSA-N 316.405 1.185 0 1 DDAF CSCCc1nc2nc(N3CCC[C@H]3CO)ccc2[nH]c1=O 82231463 QXADJBNRWAJRSL-JTQLQIEISA-N 320.418 1.185 0 1 DDAF CCc1nc(C(=O)NCC(=O)OCC(C)(C)N(C)C)cs1 82072318 UAMZPDDZASLTPH-UHFFFAOYSA-N 313.423 1.319 0 1 DDAF C/C=C1\CN2[C@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@@H]2C[C@@H]1[C@H]3CO 238739755 RCIQQZVEOPKKID-JJQQJYSGSA-N 324.424 1.932 0 1 DDAF CO[C@@H]1C=C[C@]23c4cc5c(cc4CN(C[C@H]2O)[C@H]3C1)OCO5 141531256 YGPRSGKVLATIHT-GLZXHMCRSA-N 301.342 1.187 0 1 DDAF C[C@H](Sc1ccc2nnc(-c3cccs3)n2n1)C(N)=O 95603667 FAMVTOHABPZSQS-ZETCQYMHSA-N 305.388 1.819 0 1 DDAF COc1cccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12 587205114 XRJXWZPGJZYEOX-LLVKDONJSA-N 318.377 1.650 0 1 DDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)OCc1ccccc1 587558745 CNCJNKOZZKXREV-UHFFFAOYSA-N 311.297 1.722 0 1 DDAF CN(C)CCOc1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2c1 587043856 OGLRLSNRONJYAN-CYBMUJFWSA-N 320.418 1.407 0 1 DDAF O=C(O)c1cc(CCn2cnc3c2NC=NC[C@@H]3O)cs1 13807627 HLHDOBTYPKHHAZ-VIFPVBQESA-N 306.347 1.373 0 1 DDAF COCCN1C(=O)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C 13816572 AUHFYJRIJOBVOL-BNOWGMLFSA-N 306.362 1.577 0 3 DDAF CC(=O)OCCOc1ccccc1/C=C1/SC(=N)NC1=O 169700659 LHFLGEBDKMLNTI-XYOKQWHBSA-N 306.343 1.767 0 1 DDAF CCOC(=O)Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O 6738746 MVJOSDNVGKQEHW-UHFFFAOYSA-N 317.276 1.754 0 1 DDAF Cc1cc(C)cc(-n2ccn3c(CCC(=O)O)nnc3c2=O)c1 6817497 RDLZKCVEERPDQE-UHFFFAOYSA-N 312.329 1.514 0 1 DDAF Cc1ccc2nc3c(O)n(CCN4CCOCC4)cnc-3c2c1 8672366 IGBHIMGHDZQZGF-UHFFFAOYSA-N 312.373 1.882 0 1 DDAF C[C@@]12CC3CC(N=c4[nH]c5nonc5[nH]c4=O)(C1)C[C@](C)(C3)C2 1911583939 NNFSTEKZCZERDV-OBESLFGBSA-N 315.377 1.889 0 1 DDAF CC(C)Nc1ncnc2c1ncn2C1C[C@H](CO)[C@H](CO)C1 40584842 UASNPEROIMREFM-FOSCPWQOSA-N 305.382 1.199 0 1 DDAF Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12 621485734 IPKWAYSPPMAVTE-UHFFFAOYSA-N 323.356 1.767 0 1 DDAF O=C1CC[C@H](N2Cc3c(cccc3C(F)(F)F)C2=O)C(=O)N1 95580963 DSKWUVAGRHBPHR-JTQLQIEISA-N 312.247 1.466 0 1 DDAF CS(=O)(=O)/C=C\c1nc2c(Br)ccnc2[nH]1 586923425 KUIKMTBBDRDBIC-HYXAFXHYSA-N 302.153 1.736 0 1 DDAF Nc1nc(O)c2nc(-c3cccc(OCC(F)F)n3)[nH]c2n1 587126267 WCTPZHQBTAGSMG-UHFFFAOYSA-N 308.248 1.347 0 1 DDAF C[C@@]1(c2nc3cnnc(O)c3[nH]2)C=C(c2ccccc2F)NO1 587156800 QCNPJHGHXNGSRP-HNNXBMFYSA-N 313.292 1.989 0 1 DDAF Nc1nccc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c12 586924631 SKCXDECCTXLBRA-CLFYSBASSA-N 300.343 1.985 0 1 DDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CO)C(=O)O 587612452 VWQWLHZFVAWALR-BLLLJJGKSA-N 316.265 1.170 0 1 DDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2cccc(CO)n2)N1 962900588 RQPISELCWDUQCJ-LSDHHAIUSA-N 302.305 1.401 0 1 DDAF Cc1ccn(C[C@@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)n1 963505404 APARGEIZOXBMRD-WMLDXEAASA-N 315.373 1.720 0 1 DDAF N#CB(O)c1ccc(/C=C/C(=O)n2nnc3ccccc32)cc1 1772654813 WNLMIBHOVXWZMC-JXMROGBWSA-N 302.102 1.038 0 1 DDAF CNc1nc2cc(Cl)c(Cl)cc2n1COC(CO)CO 5852685 NHWKUBFNAICLIC-UHFFFAOYSA-N 320.176 1.712 0 1 DDAF CC1(C)[C@@H]2CC[C@]1(C)C(=O)N(C[C@@H](O)CN1CCCCC1)C2=O 169298581 SFPMCNGQOVTBMP-PMUMKWKESA-N 322.449 1.645 0 1 DDAF O=C(O)c1cc2nc3cc(Br)ccc3c(=O)n2[nH]1 169692165 YVXSTLFDHFWDBE-UHFFFAOYSA-N 308.091 1.637 0 1 DDAF COC(=O)NC(=O)C[C@@H]1C(=O)N(C)C(=O)c2ccc(Cl)cc21 3793665 CIGDVZDAAZTXOM-JTQLQIEISA-N 324.720 1.309 0 1 DDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2cccs2)[C@H]1O 2356437124 HTRIDOAMTCLHMW-FQKPHLNHSA-N 321.402 1.069 0 1 DDAF O=C(O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)NCCOCc1ccccc1 101054779 MAWDMRLVNVNITK-WCVJEAGWSA-N 315.369 1.842 0 1 DDAF O=c1nc(NCCc2ccccc2)[nH]c(=O)n1-c1ccccc1 64637993 CBEXWWCWXOIGQP-UHFFFAOYSA-N 308.341 1.575 0 1 DDAF COc1c(O)cc(O)c2c1C[C@H](c1ccccc1)[C@H](O)C2=O 2356548717 BLXYEEBJOANBBG-BMIGLBTASA-N 300.310 1.990 0 1 DDAF C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](C(=CC=C[C@H](O)CO)CO)C[C@H](O)[C@]21C 2356777326 SIBVBPJSURNFAO-KKWMZUDTSA-N 322.445 1.494 0 1 DDAF CC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72177615 KYNBDUIWFPXYAL-QLFBSQMISA-N 313.357 1.037 0 1 DDAF CC(=O)N[C@H](C(=O)NCc1cccc(CN)c1)c1ccccc1 35064113 SWPXKWXHBYKINJ-KRWDZBQOSA-N 311.385 1.639 0 1 DDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cncnc2[nH]1 586951149 JCCFOYIQCOVBEE-UHFFFAOYSA-N 310.364 1.156 0 1 DDAF CCCc1c(O)ccc2c1O[C@@](C)(Cn1[nH]nnc1=N)CC2=O 587474027 BYCOOQZJZOYZLV-OAHLLOKOSA-N 317.349 1.168 0 1 DDAF Cc1cc(Br)cc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c12 586889779 NAVJCJNCRLXOJI-IUCAKERBSA-N 315.123 1.113 0 1 DDAF Cc1nc(NC(=O)n2ncc3ccc(Cl)cc3c2=O)no1 587653413 VSAGTFMNMNKWDM-UHFFFAOYSA-N 305.681 1.822 0 1 DDAF CN(C)S(=O)(=O)CCc1nc2cc(Cl)c(Cl)nc2[nH]1 586931130 WMINITFLCWQQSN-UHFFFAOYSA-N 323.205 1.699 0 1 DDAF C[C@@]12C(=O)O[C@@H]3C[C@@H]4C(=O)CCC[C@H]4[C@@]4(CC[C@]1(O)OC4)[C@@H]32 685935653 UUEXLVLYJAIBND-XEWITARRSA-N 306.358 1.422 0 1 DDAF biogenic,in-vitro Cc1c2c(nn1C)[C@](C)(CCc1ccco1)N[C@H](C(=O)O)C2 962708542 JANMQHGJQMSMRP-BBRMVZONSA-N 303.362 1.768 0 1 DDAF Cc1c(O)ccc2c1[C@](CN)(c1ccco1)N[C@H](C(=O)O)C2 963521397 BZSZYKHQLJDIBX-ZBEGNZNMSA-N 302.330 1.095 0 1 DDAF CN(C)c1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 13580737 HEQNYDBLRNTNKY-UHFFFAOYSA-N 321.340 1.393 0 1 DDAF CN(C)C(=O)CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13725616 FAQGYGMKRZXJCH-UHFFFAOYSA-N 314.345 1.652 0 1 DDAF O=C(Cn1c(=O)[nH]c2ccsc2c1=O)Nc1ccccc1 200636 IJRCLTCIMCEDGO-UHFFFAOYSA-N 301.327 1.390 0 1 DDAF CCOC(=O)[C@@](O)(NC(=O)c1ccccc1F)C(F)(F)F 3138020 FXAKASMYYMSKHS-NSHDSACASA-N 309.215 1.370 0 1 DDAF CC(=O)O[C@@H]1[C@@H](O)C2=C(COC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12 29042047 IXRCUCMDEOVZLM-QDEZUTFSSA-N 308.374 1.979 0 1 DDAF CC(=O)O[C@@H]1C[C@H]2C(=O)[C@](C)(O)C[C@@]34[C@@H]1CCCN3CCC[C@@H]24 2356429417 UBLDSAQWMMWKLD-CNVOCDGBSA-N 321.417 1.523 0 1 DDAF O=C(O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)NCCCc1ccccc1 28863876 MOFXBJCYHSUVQU-LJISPDSOSA-N 303.358 1.614 0 1 DDAF CC(=O)O[C@@H]1CC(C)=C[C@H](O)C=C(CO)[C@H]2CC(C)(C)[C@@]12O 2356720782 JXNSIQJORMRVGC-HWMZRRJGSA-N 310.390 1.325 0 1 DDAF COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@@]31C[C@H](O)N(C)C2 2356775481 NJAONUQFLGTYPU-CVGURMSBSA-N 303.358 1.169 0 1 DDAF C[C@H]1CC(=O)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1 2356842767 MXVPKZLJHGRLDD-DTWKUNHWSA-N 322.313 1.480 0 1 DDAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1ccc(OC)c(OC)c1 61926272 BMBCGBGWKGXCQS-MRXNPFEDSA-N 307.346 1.872 0 3 DDAF CC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72177614 KYNBDUIWFPXYAL-ILXRZTDVSA-N 313.357 1.037 0 1 DDAF O=C1NC(NCc2ccco2)=N/C1=C\c1c[nH]c2ncccc12 40428762 LQRRIKFZOZBYKH-QPEQYQDCSA-N 307.313 1.772 0 1 DDAF Cn1c(=O)c2c(nc(-c3cccc(Cl)c3)n2C)n(C)c1=O 40940301 APTGRJSLXXQGSM-UHFFFAOYSA-N 304.737 1.291 0 1 DDAF C[C@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@H](C)CO1 147879922 WQDQLEVSENNAPX-MNOVXSKESA-N 318.352 1.595 0 1 DDAF O=C(Cc1ccc(Cc2ccccc2)cc1)OC(CO)CO 84633477 IWKDZKAHQXMICO-UHFFFAOYSA-N 300.354 1.716 0 1 DDAF COC(=O)[C@@H]1CC[C@@H]2CC3(CC[C@@]24CC(=O)O[C@@H]14)OCCO3 263590667 GMRDXZHLGMEKAP-UQFNBPPOSA-N 310.346 1.415 0 3 DDAF O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(Oc3ccccc3)cc2[nH]1 586894161 YJIOHDZJHJXRPD-ZIAGYGMSSA-N 314.297 1.834 0 1 DDAF CS(=O)(=O)/C=C\c1nc2ccc(CN3CCOCC3)cc2[nH]1 586928192 YZBQDHPMJDPJBW-WTKPLQERSA-N 321.402 1.410 0 1 DDAF CCS(=O)(=O)NCCCc1nc2c(C)cnc(Cl)c2[nH]1 586942175 HSVMFCNYDRESBB-UHFFFAOYSA-N 316.814 1.792 0 1 DDAF C/C(=C\Cc1cc(C(=O)O)cc2c1O[C@H](C(C)(C)O)[C@H]2O)CO 1772619520 PVGMBDWBONVFFV-CKIDSATASA-N 322.357 1.431 0 1 DDAF Cc1cc(S(=O)(=O)Nc2nnc(N)[nH]2)c(Cl)cc1Cl 5497400 WPEWVVWKVFZHEA-UHFFFAOYSA-N 322.177 1.803 0 1 DDAF CO[C@@H]1CCC(=O)N1[C@H]1C=C(COC(=O)c2ccc[nH]2)CO1 13378986 BPMLAWBYBLOCCU-ZIAGYGMSSA-N 306.318 1.049 0 1 DDAF biogenic CCOC(=O)c1nc2c(=O)n(C)c3ccc(Cl)cc3n2n1 13677428 DOZSPWVGEHHRQS-UHFFFAOYSA-N 306.709 1.411 0 1 DDAF CN(C)C(=O)CN1C(=O)[C@@H]2CCCCN2C(=O)c2ccccc21 4374285 SWJKLJSVEHGVAZ-AWEZNQCLSA-N 315.373 1.116 0 3 DDAF O=C(N[C@@H]1[C@H](O)[C@H](O)C[C@@H]1C1CCCCC1)c1ccccn1 2356286143 UYXUWUHJWSYGHA-DMRZNYOFSA-N 304.390 1.502 0 1 DDAF CC(C)C(=O)NC(=O)[C@H]1CCCN1C(=O)/C=C/c1ccccc1 7992407 ZPLURXYKHKNLGD-AUECHBEKSA-N 314.385 1.990 0 1 DDAF CCNC[C@H]1C[C@H]1CNC[C@H]1C[C@H]1CNC[C@H]1C[C@H]1CNCC 27524070 FJEMESVNWZJFIN-KFIFHZAASA-N 322.541 1.293 0 1 DDAF C[C@H](O)C[C@@H]1C[C@H]2N[C@@H](C[C@@]23C(=O)Nc2ccccc23)[C@@H]1CO 2356655191 ZPMZMDMYYCLKMQ-OVPNOJCESA-N 316.401 1.006 0 1 DDAF O=CNC(=C/c1ccc(O)cc1)/C(=C\c1ccc(O)cc1)NC=O 210750833 ZNRFBLWRWQGBQX-BEQMOXJMSA-N 324.336 1.972 0 1 DDAF O[C@H]1[C@@H](NCc2ccc(-c3ccccc3)cc2)C=C[C@@H](O)[C@@H]1O 261104011 HBOGTVGMKJOXLA-RDGPPVDQSA-N 311.381 1.464 0 1 DDAF O=C(c1n[nH]c2c1CCC2)n1ncc2ccc(Cl)cc2c1=O 587653632 CMYFCKOPZZTIGH-UHFFFAOYSA-N 314.732 1.950 0 1 DDAF O=c1c2ccccc2ncn1Cc1ccc2c(O)nc(O)nc2n1 587558494 SKTUYYKCUZBQBR-UHFFFAOYSA-N 321.296 1.194 0 1 DDAF COCCOC(=O)C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441327 JZGJFHZMTYCRIH-PXAZEXFGSA-N 320.341 1.781 0 1 DDAF Nc1n[nH]c2c1C(=O)NN=C1c3cc(Cl)ccc3SC[C@H]12 169339798 SKGKCIWQWYZIST-SSDOTTSWSA-N 319.777 1.982 0 1 DDAF CCOC(=O)/C=C/Cn1cc(Cn2ccc3cncnc32)nn1 1857591786 LAQXVRVYSCHBJB-ONEGZZNKSA-N 312.333 1.190 0 1 DDAF COC(=O)C1(C(=O)OC)N=C(C)O[C@@H]1/C=C/c1ccccc1 1862333 YYPSNIAHFHRRQM-WTNCMQEWSA-N 303.314 1.602 0 1 DDAF COC(=O)N[C@H](/C=C/c1ccco1)[C@@]1(C(=O)OC)CCCC1=O 7992300 NFLYEPJFTCENAY-ASWLPBJDSA-N 321.329 1.930 0 1 DDAF COC(=O)c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1 102954710 HVFLVKKCJSHVJM-UHFFFAOYSA-N 314.341 1.282 0 1 DDAF CN(C)CCN(C)CCS(=O)(=O)Cc1ccc(F)cc1 103249126 AGKNFFODHJHMKC-UHFFFAOYSA-N 302.415 1.234 0 1 DDAF Cc1nnsc1C1=NN[C@@H]2SC(c3ccc(F)cc3)=NN12 103206397 RVAWOLVDGDCCHP-LBPRGKRZSA-N 320.378 1.945 0 1 DDAF O=C(O[C@H]1COc2cc(O)cc(O)c2C1)c1ccc(O)cc1O 26674669 BMYNAWPLIIUWAV-SNVBAGLBSA-N 318.281 1.670 0 1 DDAF CN1CCCc2c1c1ccc(CN3CCOCC3)cc1[nH]c2=O 118733587 PPRWQKUKEPNPHC-UHFFFAOYSA-N 313.401 1.743 0 1 DDAF COC(=N)c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)C(C)(C)O2 27557606 XAXQYUCGGJHADC-CABCVRRESA-N 318.373 1.854 0 1 DDAF COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)[C@@H]1CC=C[C@H]2O 137338691 SQQVLPAZXRNECF-DUZHOBMZSA-N 304.298 1.125 0 1 DDAF NC(=O)NCCC[C@H](N)c1nc2cc(Cl)c(Cl)nc2[nH]1 587260141 REATWHPZQWGSHL-LURJTMIESA-N 317.180 1.713 0 1 DDAF OC[C@@H](O)[C@@H](O)c1nc2cc(Br)cc(Cl)c2[nH]1 586887110 HEYGFNYRVVBYKE-VXNVDRBHSA-N 321.558 1.365 0 1 DDAF Brc1cnc2c(-c3nc4ncc[nH]c-4n3)cnn2c1 587008999 QJPLHXCAEILXLM-UHFFFAOYSA-N 316.122 1.777 0 1 DDAF CCN1c2ncccc2C(=O)Nc2c(CO)cc(OC)nc21 5842138 JYDIPPPAHISWJQ-UHFFFAOYSA-N 300.318 1.701 0 1 DDAF O=[S@@](c1ccccc1)[C@@H]1C[C@H]2CC3(CC[C@@]21O)OCCO3 5924602 LFDNYAPGGVCAIS-WYJUQJFFSA-N 308.399 1.841 0 1 DDAF Nc1nc2c(Cl)cc(Cl)cc2n1COC(CO)CO 5932747 TVQRKIDPDVEUOQ-UHFFFAOYSA-N 306.149 1.253 0 1 DDAF CNC(=O)C(C)(C)NC(=O)c1ccc(C)c(OCC2CC2)n1 206695223 WGJZEWLNZYSLPT-UHFFFAOYSA-N 305.378 1.433 0 1 DDAF C[C@H](NC(=O)N=c1cc2[nH]ncc2c(CO)[nH]1)c1ccccn1 1857602495 XACXTPQNHGFQOD-VIFPVBQESA-N 312.333 1.150 0 1 DDAF O=C(O)C[C@H](c1ccco1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 4126837 YIBHBFPEZQVAFY-MBGSKLRTSA-N 303.314 1.827 0 1 DDAF O=C(O)CC[C@H](C[P@@](=O)(O)OCc1ccccc1)C(=O)O 1546343 JGRMTHDUZLFHMF-LLVKDONJSA-N 316.246 1.954 0 1 DDAF CC(=O)O[C@H](C=C1C=CC(=O)O1)COC(=O)c1ccccc1 2356451459 GRILELGQNUBIAJ-CQSZACIVSA-N 302.282 1.772 0 1 DDAF CCN1CCN(CC(=O)[C@](O)(c2ccccc2)C2CCC2)CC1 22940297 QUJJWKGJKRQKQA-IBGZPJMESA-N 316.445 1.881 0 1 DDAF CC=C1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@]12C)[C@@H]43 2356473706 OANXKXYNLSBMRI-DKSMCMIJSA-N 304.298 1.233 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)C2=C1[C@H](C)C[C@@H]1OC(=O)[C@H](C)[C@H]1C2 2356516260 QUPCKACZDGAAHD-BTLKTIEFSA-N 308.374 1.977 0 1 DDAF COC(=O)C1=CO[C@@H](OC(C)=O)[C@H]2[C@@H]1C[C@H](OC(C)=O)[C@@H]2C 34162093 UJVSCOPJNGPMCR-GFFXGSQUSA-N 312.318 1.167 0 1 DDAF biogenic,in-vitro CC(C)N1CCN(C(=O)c2coc(CN3CCCCC3)n2)CC1 34640132 OZDKAPJZEZRMED-UHFFFAOYSA-N 320.437 1.827 0 1 DDAF COc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)[C@@H](O)[C@@H]2O 14643142 GTCSLCFHBRXPGV-HZSPNIEDSA-N 304.298 1.634 0 1 DDAF biogenic NC(=O)c1ccccc1C[C@@H](c1ccccc1)N1CCNCC1 40565841 MGQYROXWDORYIL-SFHVURJKSA-N 309.413 1.975 0 1 DDAF NC(=O)[C@@H](N)CCC(=O)Nc1ccc(OC2CCCCC2)cc1 40918197 WJMZYSNKMXRPMA-HNNXBMFYSA-N 319.405 1.929 0 1 DDAF O=C(O)Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 139091402 RSTGZCQTNQDXHP-UHFFFAOYSA-N 313.269 1.001 0 1 DDAF NC(=O)N1CCCc2cc(-c3cncc(CC(=O)O)c3)cnc21 221409200 PPDNVNNKCMLJAN-UHFFFAOYSA-N 312.329 1.602 0 1 DDAF Cc1cc2c(cc1C)-c1nnnn1[C@@H](N1CCCCC1)C(=O)N2 95599127 AAUBUGPHBKEZIJ-MRXNPFEDSA-N 312.377 1.894 0 1 DDAF CNC(=O)[C@@H]1CN(C)CCN(CCCOc2ccccc2F)C1 299850709 IUHQVUMPSKBCSH-CQSZACIVSA-N 323.412 1.204 0 1 DDAF CC(=O)Nc1ccc2c(c1)Cc1cc3c(O)nc(O)nc3nc1-2 587556189 VPUBBTLPVLDLSL-UHFFFAOYSA-N 308.297 1.966 0 1 DDAF Cc1cc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2cc1Br 586890662 OHSOWXBLWCUUMB-IUCAKERBSA-N 315.123 1.113 0 1 DDAF CCOC(=O)[C@H](N=O)[C@]1(C)NCCc2c(C(=O)O)cccc21 963136034 XHYKJFMTKAKQJO-SWLSCSKDSA-N 306.318 1.444 0 1 DDAF CCOC(=O)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)C[C@]23C=C[C@H]1O3 5905526 CNSGYHNQURHNQW-ATNYBXOESA-N 313.353 1.532 0 1 DDAF COC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2 13741326 IHXVYWCHHKBREE-UHFFFAOYSA-N 305.721 1.898 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NCc2cccs2)[C@H]1O)C1CCCC1 2356288035 UQYSVUMNDUZATM-QLFBSQMISA-N 324.446 1.272 0 1 DDAF C[C@@H](C(=O)Nc1ccccn1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100634373 ILBALVXWUVXFAY-GRLWGSQLSA-N 311.341 1.216 0 1 DDAF CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccnc3)c2n1 28571300 AUAOFLNZKMXGJC-UHFFFAOYSA-N 313.365 1.357 0 1 DDAF Cc1ccc2nc3n(c2c1)[C@H](CNCc1cnn(C)c1)COC3 2356762164 DUVNNKCUXWOOJM-CQSZACIVSA-N 311.389 1.939 0 1 DDAF COc1ccc([C@]23CC[C@@H](O)C[C@H]2N(C)C(=O)C3)cc1OC 2356828889 IMBDOJCKOIEMIU-SRCQZFHVSA-N 305.374 1.717 0 1 DDAF COc1c(C[C@H](O)C(C)(C)O)c(=O)n(C)c2c(OC)cccc12 39204321 DJMKHHUYTPOXRM-ZDUSSCGKSA-N 321.373 1.230 0 1 DDAF COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)[C@@H]1CC=C[C@@H]2O 14613579 SQQVLPAZXRNECF-HCYDYPBKSA-N 304.298 1.125 0 1 DDAF biogenic Nc1nc(-n2cccn2)nc(NC2CCC2)c1Br 149276653 VUEAJDKKLYSRME-UHFFFAOYSA-N 309.171 1.971 0 1 DDAF OC[C@@H](Cc1cccc(O)c1)[C@H](CO)Cc1cc(O)ccc1O 95620815 IIIPQSPGJDLZTP-CABCVRRESA-N 318.369 1.806 0 1 DDAF endogenous,in-man CC(C)[C@@]12CC[C@@](C)(O1)[C@H]1CC[C@](C)(S(=O)(=O)O)[C@H]1[C@@H]2O 238783508 PBDNFCSOADCJKH-ZLCQRPCESA-N 318.435 1.998 0 1 DDAF N=c1nc(/C=C/c2cccc(Cl)c2)nc(N2CCNCC2)[nH]1 473147461 FNGKFDVNGCARIA-SNAWJCMRSA-N 316.796 1.518 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H]3C[C@H](O)[C@@H](C1)N3C)O2 587400599 QUFLLRBOIBDSPK-KWAYOQMPSA-N 302.374 1.509 0 1 DDAF CS(=O)(=O)c1cccc(-c2nc3cccc(C(N)=O)c3[nH]2)c1 586926211 LTAMWJJDHHIEON-UHFFFAOYSA-N 315.354 1.732 0 1 DDAF OC[C@@H](O)[C@@H](O)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586890367 NVZQLXXAEKNBOI-VXNVDRBHSA-N 310.659 1.622 0 1 DDAF N[C@H](Cn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)N=O 957656324 AEOUBQZMHKAGRQ-ZDUSSCGKSA-N 301.281 1.353 0 1 DDAF COCCn1cccc1[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962919771 LPEZRQMLIICIJE-XJKSGUPXSA-N 318.348 1.962 0 1 DDAF O=C1OCC/C=C/[C@@H](O)[C@@H](O)CC/C=C\c2cc(O)cc(O)c21 169727625 OQJISNAMOFGWCW-LKEKBGBESA-N 320.341 1.730 0 1 DDAF O=C1c2cccc3[nH]nc(c23)CCN1C[C@@H]1CN2CCC1CC2 166668050 TVQVUCVKRZJIOB-ZDUSSCGKSA-N 310.401 1.903 0 1 DDAF NC(=O)c1cc[n+](C/C=C/CN2C=C/C(=C/N=O)C(F)=C2)cc1 209893035 BEBHYWACBVLSFH-KZRQNDDQSA-O 315.328 1.920 0 1 DDAF N[C@H]1c2c(Br)sc(N3CCCC3)c2C(=O)[C@H]1O 1638259 FOGCFXHYJJVBGK-CBAPKCEASA-N 317.208 1.668 0 1 DDAF O=C1NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)C(=O)N1 6580267 VCKAXUDGJJEUGV-UHFFFAOYSA-N 324.336 1.790 0 1 DDAF CC(=O)O[C@@H]1C=C[C@]2(O)[C@H](C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@]12C 2356495789 DZVYPGSJYATFHF-VNJDEODISA-N 308.374 1.833 0 1 DDAF C[C@H](n1cncn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 26151125 CBIWMLQLTAZWIB-IINYFYTJSA-N 320.303 1.297 0 1 DDAF CC=C(C)C(=O)N=c1ccn([C@@H]2CC[C@H](O)[C@H](C)O2)c(O)n1 2356551219 VDMDVMLESNROMD-GVXVVHGQSA-N 307.350 1.041 0 1 DDAF Cc1ccccc1[C@@H]1CCN(CCNC(=O)Nc2nc[nH]n2)C1 20907459 BSWZOCSFLOHWTN-CYBMUJFWSA-N 314.393 1.724 0 1 DDAF O=C(C[S@@](=O)C1c2ccccc2-c2ccccc21)NCCO 84757951 BUEADTXXLOLAMF-QFIPXVFZSA-N 315.394 1.614 0 1 DDAF CCOC(=O)C[C@H](C)Nc1nc(N2CCN(C)CC2)ncc1C 82202293 DVVQEUYUYSBFDG-ZDUSSCGKSA-N 321.425 1.290 0 1 DDAF C/C=C1/C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@@]12C)[C@@H]43 238738486 OANXKXYNLSBMRI-FQEGSDAFSA-N 304.298 1.233 0 1 DDAF COC(=O)[C@H]1c2c(oc3cccc(O)c3c2=O)OC=C(C)[C@H]1O 238733666 ZVXAKJJCBHYGDD-WCQYABFASA-N 318.281 1.412 0 1 DDAF CCNC[C@@H]1C[C@@H]1CNCCCCNC[C@H]1C[C@H]1CNCC 299810806 KHXVWBSQJUHBHS-WNRNVDISSA-N 310.530 1.437 0 1 DDAF CCOC(=O)[C@@H]1CCc2nc3nc(O)nc(O)c3cc2[C@H]1C 587559569 KUQZUCGKUYCDNC-JGVFFNPUSA-N 303.318 1.665 0 1 DDAF NC(=O)C1CCN(C(=O)c2cc(N)cc(C(F)(F)F)c2)CC1 957624697 SVSQLCQARZLWAR-UHFFFAOYSA-N 315.295 1.625 0 1 DDAF C=CC(=O)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC(=O)C=C 100046426 LJRSZGKUUZPHEB-UPJWGTAASA-N 300.351 1.644 0 1 DDAF CN1CCC[C@H](Cn2cnc(-c3cc(C(=O)O)ccn3)c2)C1 225939532 BXQUYHCZNDHZJI-LBPRGKRZSA-N 300.362 1.985 0 1 DDAF CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(N)(=O)=O)c1 1772581263 VFVPVDQFWVJTRP-UHFFFAOYSA-N 309.347 1.564 0 1 DDAF COc1cccc2c1cc1n2C(=O)[C@H](SC(C)=O)N(C)C1=O 13553908 NWIDTYTWZMPGPE-HNNXBMFYSA-N 318.354 1.982 0 1 DDAF CN1CCN(C2=Nc3cc(F)ccc3N=C3NCN(C)[C@H]32)CC1 169712872 KVAIWCQWNAJSJJ-CQSZACIVSA-N 316.384 1.008 0 1 DDAF CC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O 13738116 HPWOLXYBUKCLAI-INIZCTEOSA-N 322.405 1.716 0 1 DDAF Nc1nc(N)c2nc(CNc3ccc(Cl)cc3)cnc2n1 1760953 GQYLDCYVZGDUET-UHFFFAOYSA-N 301.741 1.850 0 1 DDAF C[C@@H]1CN(c2cc(=O)n(-c3ccccc3)c(=O)[nH]2)C[C@@H](C)O1 4033702 LFXJUUYICXPGNE-VXGBXAGGSA-N 301.346 1.139 0 3 DDAF COC(=O)[C@@H]1C[C@H]1[C@H](NC(=O)[C@H]1CCCCN1)c1ccccc1 6145277 GGPRFBOTPGMPKH-KLHDSHLOSA-N 316.401 1.795 0 1 DDAF [O-][n+]1nc(NC2C3CC4CC(C3)CC2C4)[n+]([O-])c2ccccc21 103070503 FQZBKIFNBSKLJM-UHFFFAOYSA-N 312.373 1.738 0 1 DDAF Nc1nc(N2CCN(Cc3cccc4ccccc34)CC2)n[nH]1 27650977 VBGFXTPXNWPKHJ-UHFFFAOYSA-N 308.389 1.862 0 1 DDAF COC(CNc1cc(C)nc2c(Br)cnn12)OC 26483556 LDILVELYRBQJDB-UHFFFAOYSA-N 315.171 1.831 0 1 DDAF COC(=O)C1=CO[C@H](OC(C)=O)[C@@H]2[C@@H]1C[C@@H](OC(C)=O)[C@H]2C 2356541459 UJVSCOPJNGPMCR-AGYDSVGOSA-N 312.318 1.167 0 1 DDAF O[C@@H]1NN(c2ccccc2)[C@H](O)C1=Cc1ccc2c(c1)OCO2 2356833523 KHEUSHUDNRYPMG-DLBZAZTESA-N 312.325 1.460 0 1 DDAF CNC1=NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1 84709547 FKXJNNCUZKOHOR-WCIBSUBMSA-N 319.162 1.977 0 1 DDAF COC(=O)C1=C[C@H](O)[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C(=O)OC 238768192 PLGSEPGVNWNSHQ-VIMZNKNYSA-N 308.374 1.692 0 1 DDAF O=C(NCC1CNC1)c1ccnc2[nH]c(-c3cccs3)nc12 144746186 FLKWPHGNIGBZOP-UHFFFAOYSA-N 313.386 1.636 0 1 DDAF Cn1cc2c(nc(N3CCCC3)n3nc(-c4ccco4)nc23)n1 95576348 BWXMPQITWQKZFD-UHFFFAOYSA-N 309.333 1.871 0 1 DDAF O=C(O)c1ccc(O)c2nc(C(=O)N3CCOCC3)ccc12 473149211 JGHYGVUEJGFURT-UHFFFAOYSA-N 302.286 1.111 0 1 DDAF COc1cc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2cc1Cl 587971212 WEQZVPXDHKUNEL-UWVGGRQHSA-N 310.693 1.724 0 1 DDAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2c[nH]c(=N)[nH]c-2n1 586964334 YCHLKUOPCSGLDU-QMMMGPOBSA-N 317.378 1.764 0 1 DDAF Cc1nn(C)cc1C(=O)n1ncc2ccc(Cl)cc2c1=O 587652870 LTRQMEYWPOVJKC-UHFFFAOYSA-N 302.721 1.780 0 1 DDAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2c(N)ncnc2[nH]1 586962264 CTIYBIUKYDAEKJ-ZETCQYMHSA-N 317.378 1.983 0 1 DDAF COc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3n2)c1 5892566 QDLWXNKWIXCXRD-UHFFFAOYSA-N 311.349 1.513 0 1 DDAF CN(C)CCc1c[nH]c2ccc(N3CCN(C)S3(=O)=O)cc12 13738509 JHUMJKIZFLOPBI-UHFFFAOYSA-N 322.434 1.269 0 1 DDAF O=c1n(CCN2CCCCC2)c(O)c2n1Cc1ccccc1C2 169718920 LLCUUMLZVYAYLC-UHFFFAOYSA-N 313.401 1.794 0 1 DDAF O=C(Nc1ccc2n[nH]cc2c1)c1ccccc1Cn1cnnn1 1857576303 KCHFQDNVLQDCGF-UHFFFAOYSA-N 319.328 1.850 0 1 DDAF CCOC(=O)[C@H]1C(=O)N(C)[C@@]2(C)C[C@@H]1c1cc(OC)ccc1O2 1504899 NAYYOQYNRDLMCZ-SUYBPPKGSA-N 319.357 1.929 0 1 DDAF CC(C)N[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(C(C)C)n1 2356288651 IMFQXLUQFOHBIC-FPCVCCKLSA-N 307.438 1.498 0 1 DDAF O=P(O)(O)C(CCCOc1ccccc1)P(=O)(O)O 29221822 IATZRXJAAMEZDY-UHFFFAOYSA-N 310.179 1.527 0 1 DDAF N#CNC(=N)NCCCCCn1nc(-c2ccccc2)ccc1=O 27214887 VZASZEHDHYZNIC-UHFFFAOYSA-N 324.388 1.676 0 1 DDAF CN1[C@H]2CC[C@@H]1CC(NC(=O)n1c(=O)n(C)c3ccccc31)C2 26143777 VRNKYDQICWUWIX-YHWZYXNKSA-N 314.389 1.523 0 1 DDAF C[C@H](CCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O 2356738404 MWGRRKDIJLJLMO-XLFUENPSSA-N 302.367 1.449 0 1 DDAF CSCC[C@H](CO)NC(=O)[C@@H](C)N1Cc2ccccc2C1=O 2356761662 UEIYPBCKWIAUST-DGCLKSJQSA-N 322.430 1.261 0 1 DDAF CC1(C)C=C(C(=O)NCCCNCc2ccccn2)C(C)(C)N1 40466838 QUJYQUJSZATSEA-UHFFFAOYSA-N 316.449 1.764 0 1 DDAF CCOC(=O)Cc1nc(N)n(C(=O)c2ccc(Cl)cc2)n1 40873350 NLNDNJMVIAXTGW-UHFFFAOYSA-N 308.725 1.308 0 1 DDAF O=c1[nH]c(=O)n(CCc2ccc(-c3ccccc3)cc2)nc1O 143715720 DJMUHYRXTADHBS-UHFFFAOYSA-N 309.325 1.547 0 1 DDAF Cc1noc2cc(-c3cc(=O)n4ncc(C(N)=O)c4[nH]3)ccc12 143063847 REQHEAZECRCMGI-UHFFFAOYSA-N 309.285 1.238 0 1 DDAF CCC(=O)OC(C(=O)OC[C@H]1CCN2CC[C@H](O)[C@H]12)=C(C)C 238779385 NMRSHEVQVPUILM-DYEKYZERSA-N 311.378 1.232 0 1 DDAF COCc1nc2nc(O)nc(O)c2cc1CCCC1OCCO1 587563625 UPMKQNYGMHCWFI-UHFFFAOYSA-N 321.333 1.278 0 1 DDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1 587970837 NMKLVXBEQRLHSV-FPFOFBBKSA-N 316.100 1.764 0 1 DDAF N=c1[nH]cc2nc(C3(c4ccc(O)cc4)CCOCC3)nc-2[nH]1 586914095 SSQPKMZUUYBRAZ-UHFFFAOYSA-N 311.345 1.519 0 1 DDAF OC[C@@H](O)[C@@H](O)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586889798 LNKIFXLRDPLSJJ-RKDXNWHRSA-N 310.659 1.622 0 1 DDAF Cc1cc2c(cc1F)[C@]1(CCC[C@H]3[C@H]1CN[C@H]3C(=O)O)NCC2 962094497 SXEPEUCZNYPQKG-VYOUMLOHSA-N 318.392 1.948 0 1 DDAF Cc1c(O)ccc2c1[C@]1(CCC[C@@H](C)C1=O)N[C@H](C(=O)O)C2 963529238 WGEIOGGVXMITPH-ZPQPFTAQSA-N 303.358 1.884 0 1 DDAF C[C@@H](O)[C@H]1C(=O)N2S/C(=C/C(=O)OC(C)(C)C)S[C@H]12 3784049 DLENFYKPEDPEMB-UMUWWQNVSA-N 303.405 1.730 0 1 DDAF N=c1[nH]c(=N)c2nc(CC[C@H](O)CCc3ccccc3)ccc2[nH]1 1857758022 JEHVJSCDYPEJLI-CQSZACIVSA-N 323.400 1.776 0 1 DDAF CCCN(CCC)CCNc1n[n+]([O-])c2ccc(C)cc2[n+]1[O-] 101099770 SYHSYTMDFHAGIY-UHFFFAOYSA-N 319.409 1.344 0 1 DDAF C[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C 114417856 IFMJXLLSGLDSMX-SNVBAGLBSA-N 304.325 1.207 0 1 DDAF CCS(=O)(=O)Oc1ccc(S(=O)(=O)C[C@H]2CS2)cc1 66102360 BXWKQAHPQICDHI-SNVBAGLBSA-N 322.429 1.304 0 1 DDAF OC[C@H](C1CC1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1 2356829132 IVFRBVSPAOYOOK-CABCVRRESA-N 307.781 1.838 0 1 DDAF O=C(O)[C@H]1[C@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)[C@H]1C(=O)O 587971200 WBPNOHLRSXZNKF-FFEAPLRNSA-N 318.182 1.618 0 1 DDAF Cc1c(NC(N)=O)cccc1-c1nc2c(O)nc(O)nc2[nH]1 587238817 FWIDKIPHNYWEBR-UHFFFAOYSA-N 300.278 1.230 0 1 DDAF COC(=O)[C@@H]1COC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455492 NRZARTKMWODFON-GDLVEWKHSA-N 304.298 1.001 0 1 DDAF CN(C)S(=O)(=O)c1cccc2nc(-c3c[nH]ccc3=N)[nH]c12 587249040 FZWVBWZEMQFLNH-UHFFFAOYSA-N 317.374 1.288 0 1 DDAF COC(=O)c1ccc2nc(-c3cnc(N(C)C)nc3C)[nH]c2n1 587195301 TUVPTSGUSBCZCV-UHFFFAOYSA-N 312.333 1.576 0 1 DDAF CN1C(=O)N(C)[C@@H](N2CCCC2)c2c1nc1ccccn1c2=O 5846972 SCYIJMFOQXBCKC-AWEZNQCLSA-N 313.361 1.291 0 1 DDAF CC(=O)[C@H]1[C@@H](c2ccc(O)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 12377559 RWNCLEMRFYFQSP-UMNHJUIQSA-N 318.251 1.202 0 1 DDAF CCCC[C@H](CNC=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13819888 RBRUTJCGFCYNPL-CHWSQXEVSA-N 313.442 1.158 0 1 DDAF CCCO[C@@]1(C(F)(F)F)NC(=O)N(Cc2ccccn2)C1=O 15202652 GUWRSMQPTZHJJD-LBPRGKRZSA-N 317.267 1.819 0 1 DDAF CCc1c(C)nn2c(=O)cc([C@H]3CCN(C(=O)C4CC4)C3)[nH]c12 1857614794 ZYJVMFNDDYGFTG-LBPRGKRZSA-N 314.389 1.619 0 1 DDAF O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)OC1CCCCC1 3905728 JHNKUIWLRMEDGB-XCCSTKFXSA-N 318.373 1.810 0 1 DDAF N=C(N)N1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 26247679 KPMQSOLTZZLZPX-IXXDHKBRSA-N 317.389 1.195 0 1 DDAF CCN1CC(C)(C)OC(=O)[C@H]1CC(=O)NCCc1ccccc1 117774650 MMNHUSYGJCBULD-OAHLLOKOSA-N 318.417 1.761 0 1 DDAF O=C(NC[C@@H]1OC[C@H](NC2CCCCC2)[C@@H]1O)c1ccccc1 2356300445 WRGJXQHJQPDYSG-ULQDDVLXSA-N 318.417 1.467 0 1 DDAF COc1cc2c(cc1OC)[C@]1(O)c3ccccc3C(=O)N1CC2 138424211 USBUYMLEUONOGV-GOSISDBHSA-N 311.337 1.909 0 1 DDAF CC(=O)Nc1cccc2c1O[C@H](CN(C)C)[C@H](C)CN(C)C2=O 95662049 QFAOOXAIAIWHBE-IAQYHMDHSA-N 319.405 1.676 0 1 DDAF COC1=C(O)C=C(O)[C@H]2C(=O)c3ccc(O)c(OC)c3N(C)[C@@H]12 95909934 ZOCPPMOYFVPDBS-DGCLKSJQSA-N 319.313 1.890 0 1 DDAF biogenic,in-vitro NS(=O)(=O)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1 587140800 QVOBAVOIOPDSHA-UHFFFAOYSA-N 321.333 1.509 0 1 DDAF C=C1CCC[C@]2(C)C[C@H](OC(C)=O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@]12O 15057455 LOOLOJCDYIZPTQ-CNAMQQPBSA-N 308.374 1.977 0 1 DDAF biogenic CN(C)CCNC(=O)c1csc([C@H](O)Cc2ccccc2)n1 206058111 GSDWNVUWRIKSTD-CQSZACIVSA-N 319.430 1.711 0 3 DDAF O=c1c(F)cn([C@H]2CCCO2)c(=O)n1CCCCCCO 4167762 ZWRYQQDISGPUDL-GFCCVEGCSA-N 300.330 1.011 0 1 DDAF O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCc1cn2ccccc2n1 6530598 VROWIWYEWQCMRD-STQMWFEESA-N 301.346 1.842 0 3 DDAF C/C=C1\C[C@H]2[C@H](OC)Nc3cc(O)c(OC)cc3C(=O)N2C1 1725024 UQVNRKBFAXNOGA-ZWGAFZHZSA-N 304.346 1.960 0 1 DDAF in-vitro CC(C)n1nc(-c2cc(-c3cccnc3)on2)c(C(N)=O)c1N 1857628277 ZVLAQFGLVVJRBT-UHFFFAOYSA-N 312.333 1.862 0 1 DDAF Cc1cccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)c2cccnc2)c1 2356286142 URHCPFIWUXHMPF-QAETUUGQSA-N 312.369 1.398 0 1 DDAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc3c(c2)OCO3)C1 61898675 YEGRTNDFPFHVIS-INIZCTEOSA-N 304.346 1.404 0 3 DDAF CCOc1cc(C(=O)Nc2nn[nH]n2)nc2ccc(F)cc12 29482670 VVEPJJXINXUKRG-UHFFFAOYSA-N 302.269 1.538 0 1 DDAF CC1=CCC[C@@](CC(=O)c2cc(O)ccc2O)(C(=O)O)[C@@H]1O 2356838395 LZOGONBJGLNWRO-ZBFHGGJFSA-N 306.314 1.843 0 1 DDAF O=C(O)c1cnc2nc3c(cc2c1O)OC[C@@H]1CCCCN31 36472066 LJJRDBKINBMRPV-QMMMGPOBSA-N 301.302 1.785 0 1 DDAF COc1cc2c(cc1OC)[C@@H](C1CC1)N(S(N)(=O)=O)CC2 49070589 XZFBPECMSJPLSK-CQSZACIVSA-N 312.391 1.217 0 1 DDAF NC1=NC2(CCCCC2)N(OCCc2ccccc2)C(N)=N1 87721920 QBHUXMGYIQBYOO-UHFFFAOYSA-N 301.394 1.766 0 1 DDAF Cc1[nH]c2ccccc2c1CC(P(=O)(O)O)P(=O)(O)O 299868841 SLTFFRRPEHQSGM-UHFFFAOYSA-N 319.190 1.700 0 1 DDAF O=C1CNC(=O)/C(=C/c2cccc(C(=O)c3ccccc3)c2)N1 299837372 QNQRPRMRMXTWFW-GDNBJRDFSA-N 306.321 1.505 0 1 DDAF OC[C@@H](O)[C@@H](O)c1nc2ccc(SC(F)(F)F)cc2[nH]1 586889824 LRSXBEUYTCKVNX-RKDXNWHRSA-N 308.281 1.561 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc(Cl)nc3[nH]2)c1 587259566 FDDJXHINISARCH-JTQLQIEISA-N 315.764 1.953 0 1 DDAF CC1CCN(C(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 224770 UAFUHRNSFDJSIU-UPUJQMMVSA-N 316.401 1.442 0 1 DDAF CN1C[C@@H](C(=O)OCCO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21 29483544 RWZFLPNNEJHZQR-NOLJZWGESA-N 314.385 1.663 0 1 DDAF CCC[C@H](O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26574946 HULWJAWWRJOURG-GJZGRUSLSA-N 306.362 1.981 0 1 DDAF COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(O)[C@H](C2)N(C)CC[C@]314 100219033 BRUQQQPBMZOVGD-NBMRYCAZSA-N 315.369 1.048 0 1 DDAF Cn1c(=O)[nH]c2c(cnn2-c2ccc(Cl)cc2Cl)c1=N 101286981 GGXCMVLVNVSSQD-UHFFFAOYSA-N 310.144 1.839 0 1 DDAF CN(C)CCN1C(=O)c2cccc3cc(NC=O)cc(c23)C1=O 28712232 UOAXYKSQIVKRRM-UHFFFAOYSA-N 311.341 1.566 0 1 DDAF N=C(N)NCCCCCCc1ccc(CCNC(=N)N)s1 28652710 RLIYUGXATZDKBY-UHFFFAOYSA-N 310.471 1.360 0 1 DDAF O=C1O[C@](O)(Cc2ccc(O)cc2)C(c2ccc(O)cc2)=C1O 2356697547 UJWXDHBTYAGSML-QGZVFWFLSA-N 314.293 1.855 0 1 DDAF CO[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2N(C)c1nccc(C2CCCC2)n1 2356751102 JEHXQPORHVURFN-LVQVYYBASA-N 319.405 1.752 0 1 DDAF C[C@H](CO)[C@@H]1CC[C@@](CC(=O)c2cc(O)ccc2O)(C(=O)O)O1 2356755552 VOBDLFOMWLMXRY-WKFLNTIRSA-N 324.329 1.301 0 1 DDAF CCN(CC)C(=O)c1[nH]cnc1C(=O)NCc1ccccc1 39411677 QFQIJIGHKPAQML-UHFFFAOYSA-N 300.362 1.822 0 3 DDAF CCOC(=O)[C@]12C(=O)OCC=C1CO[C@@H]2c1ccc(F)cc1 71340267 BZEXDHQVTJDDPI-CJNGLKHVSA-N 306.289 1.930 0 1 DDAF COc1cc2c(cc1OC)[C@@]13C=C[C@H](OC)C[C@@H]1N(CC3)[C@H]2O 14637201 JFWCEOZJEWNPOW-VMCJVTOISA-N 317.385 1.995 0 1 DDAF biogenic CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C(C)=CC[C@H]2O)[C@@H]2OC(=O)[C@@H](C)[C@@H]21 13321162 PLVZMXKRJMWMNE-IDXHXZFGSA-N 308.374 1.833 0 1 DDAF biogenic O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 195452328 SQAVILJPMQQGPD-IDMWTJEOSA-N 314.316 1.571 0 1 DDAF CN1CCN(c2cc(-n3cnc4ccccc43)nc(N)n2)CC1 40953646 ORASKGHXIUEBCT-UHFFFAOYSA-N 309.377 1.150 0 1 DDAF CC/C=C\C[C@@H](O)CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 96094863 YVCSXKPTXFIUHA-FAVCKAPTSA-O 302.391 1.186 0 1 DDAF in-vitro CC(C)[C@@H]1CC[C@](O)(CCl)[C@@H]2C(=O)OCC(C(=O)O)=C[C@H]12 257386501 BJGUEPXNQKBVBW-OXIQGZBJSA-N 316.781 1.823 0 1 DDAF CN1CCC(N(C(=O)[C@@H]2COc3ccccc3O2)C2CC2)CC1 621477804 NGYRSYVTIPAFNK-KRWDZBQOSA-N 316.401 1.912 0 1 DDAF COc1c(C)cnc(Cn2cnc3c(O)nc(N)nc32)c1C 299854389 XTGVOKJNROZXIC-UHFFFAOYSA-N 300.322 1.183 0 1 DDAF O=C1CC=C(c2nc3cncnc3[nH]2)NN1Cc1ccc(F)cc1 587164754 WHOYLOQAMBEBKL-UHFFFAOYSA-N 324.319 1.770 0 1 DDAF Cc1ncc(-n2c(O)cc(C(=O)O)c2O)nc1Br 587941356 SXYFQDKQBYSQCI-UHFFFAOYSA-N 314.095 1.448 0 1 DDAF CC1(C)OC(=O)C[C@@H]1c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586907048 GSQIZNCUILKLTH-MRVPVSSYSA-N 309.347 1.019 0 1 DDAF COc1cc2c(cc1OC)-c1nn(CC(=O)O)c(=O)cc1CC2 13604582 QQCVAGNAVPCWPM-UHFFFAOYSA-N 316.313 1.111 0 1 DDAF Cc1ccc2nc(SCC(=O)N3CCCC3)nc(=O)n2c1 4499810 VPMKMRQWBPSNGL-UHFFFAOYSA-N 304.375 1.112 0 3 DDAF COc1ccc(C[N@]2C[C@H]2Cn2cnc3c(N)ncnc32)cc1 1857622687 MHVNLFZWROWZPB-LAJNKCICSA-N 310.361 1.302 0 1 DDAF Cn1c(C[C@]2(c3ccccc3)CCCO2)cc(=O)n(C)c1=O 27523760 PHPBICGTYLAWNJ-KRWDZBQOSA-N 300.358 1.332 0 1 DDAF CC[C@H](C)C=C(C)C=CC=CC(=O)N[C@H](CO)[C@@](C)(O)C(C)=O 2356545144 FFRMROQLCVKCCL-XCRHUMRWSA-N 323.433 1.908 0 1 DDAF COc1cc(C=CC(=O)OCCOC(C)=O)cc(OC)c1OC 2356607692 NHBLFEHDZKHAPC-UHFFFAOYSA-N 324.329 1.832 0 1 DDAF CN(C)[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(-c3ccccc3)cn2)[C@H]1O 2356639702 AIDRRXVATZRAEM-NRKLIOEPSA-N 315.373 1.137 0 1 DDAF COc1ccc(C[C@H]2C(=O)NCC(=O)N2Cc2ccco2)cc1 71295904 AXGHPHFQHFGMRX-HNNXBMFYSA-N 314.341 1.358 0 1 DDAF Cc1ccc(-c2nc(C(=O)N(C)CC(=O)OCCN)co2)cc1 82073867 BFJQSFLVVRMYBL-UHFFFAOYSA-N 317.345 1.224 0 1 DDAF CCOC(=O)C[C@@H](C)Nc1nc(N(C)CCN(C)C)ncc1C 82202315 QGCZYNRNXZMMNI-CYBMUJFWSA-N 323.441 1.536 0 1 DDAF COc1nccc2c1C(c1ccc(S(C)(=O)=O)cc1)=NC2 96176054 HLLGUAKEUWUOKY-UHFFFAOYSA-N 302.355 1.845 0 1 DDAF C[C@@H]1C(=O)[C@@]2(C)C(=O)O[C@@H]1[C@H](C)[C@]21O[C@H](C)[C@@H](C)[C@@H](O)[C@H]1C 238773399 CVPVGRDVSAJUQS-ORPGVYSCSA-N 310.390 1.564 0 1 DDAF C/N=c1\c(NC(=O)NC[C@H]2CCCO2)c(O)oc2ccccc12 617996169 MQCOXYAINLOJKQ-ZFUTULMCSA-N 317.345 1.969 0 1 DDAF 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C=C1NC(=O)[C@](Cc2c[nH]c3ccccc23)(OC)N(OC)C1=O 103036607 UQCXEUIWGXWMRT-INIZCTEOSA-N 315.329 1.087 0 1 DDAF CCc1nc2c(OCC(N)=O)cccn2c1N(C)C(=O)C(C)C 61905453 KJEJVADQIYBVIN-UHFFFAOYSA-N 318.377 1.380 0 3 DDAF c1nc(NCCN2CCOCC2)c2nc3n(c2n1)CCCCC3 20532682 LQNXWTRGKOQILB-UHFFFAOYSA-N 316.409 1.297 0 1 DDAF O=P(O)(O)[C@@H](F)c1ccc([C@H](F)P(=O)(O)O)cc1 27558971 QHMFBRKTZSWNGJ-HTQZYQBOSA-N 302.106 1.978 0 1 DDAF C=C(C=O)[C@@H]1CC[C@@H]2C(=O)c3cc(O)ccc3O[C@]2(O)C1=O 15251929 OWPIQJAXQUDFDL-IETSOEAISA-N 302.282 1.006 0 1 DDAF biogenic O=C(NCn1ccnc1)c1nc(-c2cccs2)nc(O)c1O 49047986 UVTIDIGFSDUQHF-UHFFFAOYSA-N 317.330 1.200 0 1 DDAF CC(C)CCNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C 618014225 OIFMXYSHNVETMO-DVOMOZLQSA-N 318.421 1.357 0 1 DDAF CN(C)C(=O)[C@H]1C[C@H]2OCC[C@@H]2N(Cc2ccc(F)cc2)C1 299842453 GNLNNJFJPKLMKN-CWRNSKLLSA-N 306.381 1.893 0 1 DDAF Cc1cc(=O)oc2cc(OC[C@@H]3CO3)cc(OC[C@@H]3CO3)c12 299839035 PMWFRPDZWQLVGT-NEPJUHHUSA-N 304.298 1.657 0 1 DDAF CC(C)N1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1 473108518 MSOMGRYOZBJWOT-UHFFFAOYSA-N 301.390 1.614 0 1 DDAF COC(=O)Nc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)cc1 587244102 WWOVLTDZDBPCNR-UHFFFAOYSA-N 300.278 1.486 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2ccnc(Br)c2[nH]1 586887576 FUQLOKSLXZHFLJ-YFKPBYRVSA-N 300.112 1.099 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cccnc2[nH]1 587231756 PUTXVWAHAOKTNH-NWDGAFQWSA-N 302.378 1.994 0 1 DDAF Cc1c(O)ccc2c1[C@]1(C[C@H]3OCCC[C@@H]31)N[C@H](C(=O)O)C2 963548455 FUSHZMMKNGGUDK-NOSGZIGASA-N 303.358 1.694 0 1 DDAF O=C1OCC/C=C\[C@@H](O)[C@@H](O)CC/C=C\c2cc(O)cc(O)c21 169727624 OQJISNAMOFGWCW-XUFYHIHISA-N 320.341 1.730 0 1 DDAF CN1C=CN(CCN(C)S(=O)(=O)c2ccccc2)C1=CN=O 1857561987 XFCMBNOCXVDVCD-UHFFFAOYSA-N 322.390 1.591 0 1 DDAF CCCCN=c1[nH]c(=N)[nH]c2cccc(C(=O)NC(C)C)c12 1857754827 BEKSUJBQAFPFQK-UHFFFAOYSA-N 301.394 1.814 0 1 DDAF COc1ccc(-n2cc(Cl)nc(N3CCOCC3)c2=O)cc1 383947 UMVUWJGVGOUWKI-UHFFFAOYSA-N 321.764 1.731 0 1 DDAF CCOC(=O)[C@@H]1C(=O)C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]12 1630367 HCDOZZPIPLYWPW-GXTWGEPZSA-N 312.325 1.356 0 1 DDAF CC1(C)O[C@@H]2[C@@H](CC[C@@]3(COS(N)(=O)=O)CCC[C@@H]23)O1 28764935 CSQOGCMLRWNQNN-SRRSOLGSSA-N 305.396 1.307 0 1 DDAF CC(C)N[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(C2CC2)n1 2356288830 LMIVUUDFNIHRHV-JJXSEGSLSA-N 305.422 1.252 0 1 DDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NC2CCCCC2)n1 2356639270 KDRNLPXZFBQODB-BSDSXHPESA-N 319.449 1.608 0 1 DDAF CC(C)(C)c1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1 2356845441 OEYHSKRHTYUTAW-KBUPBQIOSA-N 320.389 1.633 0 1 DDAF CO[C@@H]1OC(=O)C=C2[C@]3(C)CCC[C@]4(C)C(=O)O[C@@H]([C@@H]5O[C@]251)[C@@H]43 14510621 VCIBPFWQFKTGGR-BEBQHSMNSA-N 320.341 1.331 0 1 DDAF biogenic O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O 138715428 SBWQMIAVJWVRKE-QMIVOQANSA-N 311.337 1.489 0 1 DDAF C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1C[C@@H](O)[C@H]3CC(=O)CC[C@]3(C)[C@H]1[C@H](O)C2 238734485 ZSBRIEFEGVKBMB-ULWJLUNJSA-N 322.445 1.901 0 1 DDAF CCCn1c2ccccc2n2c(=O)cc(N3CCNCC3)nc12 95587726 RPOJVZDTZKUZJS-UHFFFAOYSA-N 311.389 1.469 0 1 DDAF CC(=O)SCCC(=O)N1C(=O)[C@@H]2CCCC[C@@H]2[C@H]1C(=O)O 261187220 XUUYKNAQJDUCSK-UMNHJUIQSA-N 313.375 1.285 0 1 DDAF Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ncccn1 473247927 JRFDGYCTBWDFGN-UHFFFAOYSA-N 304.313 1.670 0 1 DDAF COCC(=O)N1C[C@H]2CCC[C@@H](OCc3cccnc3)[C@@H]2C1 299842462 GRZAHBFVXMNXHS-BZUAXINKSA-N 304.390 1.872 0 1 DDAF COC[C@]1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439166 KEHBOUDMLNLQCS-BZNIZROVSA-N 306.314 1.391 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC(=O)N1CCOCC1)O2 587400914 RQVJZPLXXHUKRF-QGZVFWFLSA-N 318.373 1.550 0 1 DDAF CCCn1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)n1 963472035 OOGXYOZIRZRLPU-BBRMVZONSA-N 315.373 1.995 0 1 DDAF O=C1NNC2=C(CCC2)[C@]12c1nc(Cl)cc3c1CCN2C3 963474518 VMHMXOKYRPVSGI-HNNXBMFYSA-N 302.765 1.374 0 1 DDAF CCN1C=CN(CO[C@@H](C)[C@@H](C)S(C)(=O)=O)C1=CN=O 1857561681 FCOVSLSJUDMUAD-WDEREUQCSA-N 303.384 1.456 0 1 DDAF CNCCN(C)c1nnnn1Cc1ccc(C(F)(F)F)cc1 1772627705 GOAJAHNRKGWNHE-UHFFFAOYSA-N 314.315 1.396 0 1 DDAF Nc1nc2c(Cl)c(Cl)ccc2n1COC(CO)CO 5932938 LBOBDZPFWVTDFP-UHFFFAOYSA-N 306.149 1.253 0 1 DDAF Cn1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2O3)n1 13755839 NNBGZCVFDBOJQI-UHFFFAOYSA-N 314.326 1.816 0 1 DDAF COC(=O)CSc1nnc2n1-c1ccccc1-n1cnnc1-2 1857650129 OSEJJMCUVRKPKD-UHFFFAOYSA-N 314.330 1.094 0 1 DDAF CC(C)S(=O)(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1 1857756653 MNQSOOKWQBQJNY-LLVKDONJSA-N 323.422 1.207 0 1 DDAF CC(C)[C@@]1(C)OC(NC23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)=NC1=O 101094450 QXWQBEYUBBBFPZ-PIRZVXHISA-N 306.406 1.987 0 1 DDAF O=C(N[C@H]1CCCN(c2cccc(OCCO)c2)C1)C1CC1 66079724 JZVPBCKETHNFLD-AWEZNQCLSA-N 304.390 1.553 0 1 DDAF CC(C)NC[C@@H](O)COc1ccc(OCn2cccn2)cc1 27558401 YGKSUIUDAFBILH-CQSZACIVSA-N 305.378 1.657 0 1 DDAF NC[C@]1(N2CCOCC2)[C@@H]2CCC[C@@]21CNc1ccccc1 23478164 BXXYPDNFTDDLKA-KURKYZTESA-N 301.434 1.928 0 1 DDAF NC(=O)c1cc([C@H](O)CNCCCc2ccccc2)ccc1O 27744582 MXDNMINBDNPPOJ-QGZVFWFLSA-N 314.385 1.747 0 1 DDAF C[C@@H]1C[C@H](O)C[C@@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 14927390 BGBCTXXTDYWYHE-UKWYHXRUSA-N 308.330 1.498 0 1 DDAF biogenic COC(=O)c1cc(C(=O)OC)c2c(Cl)c(N)c(N)cc2n1 82154941 JQEQBXBFIGFHLK-UHFFFAOYSA-N 309.709 1.626 0 1 DDAF COc1cc(F)ccc1[C@@H](C(=O)O)N(C)CCN1CCCC1 95390354 QRADIWMCSFBWGD-HNNXBMFYSA-N 310.369 1.988 0 1 DDAF O=C(C1CC(F)(F)C1)N1C[C@H]2OCCN(CC3CC3)C[C@@H]2C1 299842963 LBNXRYVTPSGZKS-ZIAGYGMSSA-N 314.376 1.601 0 1 DDAF CCOC(=O)[C@@]1(/C=C/N(C)C)CC(=O)c2cc(C)cc(N)c2O1 587388196 XRHGLASUSNYUMG-DKRLNXSXSA-N 318.373 1.920 0 1 DDAF NS(=O)(=O)c1cccc2nc([C@@H]3CCCC(=O)CC3)[nH]c12 586884731 IOWWCDOVMVBZMI-SECBINFHSA-N 307.375 1.827 0 1 DDAF Nc1cccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1C(=O)O 587250982 VQIMJPQPTSCCSQ-UHFFFAOYSA-N 321.300 1.486 0 1 DDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2c(Cl)ncnc2[nH]1 586962621 SYHKUDDJOBYXGA-SCSAIBSYSA-N 323.769 1.937 0 1 DDAF NC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1 5415987 FCWDKOPVQSXLJV-SCDSUCTJSA-N 314.341 1.479 0 1 DDAF O=S(=O)(c1ccc(O)nn1)c1ccccc1Br 11536160 MLFKNCYUUMLHTD-UHFFFAOYSA-N 315.148 1.778 0 1 DDAF in-vivo CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(O)cc1C2=O 13606007 XGDUWEJJHZMBLO-UHFFFAOYSA-N 317.322 1.129 0 1 DDAF CC1(C)O[C@@H]2O[C@H]3[C@H](O[C@H](c4ccccc4)O[C@@H]3CN)[C@@H]2O1 17301886 WDJTYDGUYHVEBN-YRKSKIDTSA-N 307.346 1.304 0 1 DDAF N#CN1CCO[C@H](C(=O)Nc2ccc(-c3ccccc3)cn2)C1 1857617072 UYOMRDDVMMLAIJ-HNNXBMFYSA-N 308.341 1.869 0 1 DDAF N=c1nc(OCc2ccc(C(F)(F)F)cc2)c2nn[nH]c2[nH]1 1857656532 HSUHMRDNLPYCJF-UHFFFAOYSA-N 310.239 1.758 0 1 DDAF COC(=O)c1cn(NC(=O)c2ccccn2)c(=O)c2ccccc12 213031 YZFHXRSWDBCKLU-UHFFFAOYSA-N 323.308 1.567 0 1 DDAF C[C@H](CCC[C@@H]1C(=O)CC[C@H]1CC(=O)O)OS(=O)(=O)O 2356342088 IDUGRYTYJSUQEL-UTLUCORTSA-N 308.352 1.435 0 1 DDAF CCN1c2nc(C)c(-c3ccccc3)nc2C(N)=NS1(=O)=O 29416741 UKRVHKYPCFEIJE-UHFFFAOYSA-N 317.374 1.242 0 1 DDAF COc1ccc2c(c1NS(C)(=O)=O)CCC[C@@H]2C1=NCCN1 103272271 FFEGDIRNHJDART-LBPRGKRZSA-N 323.418 1.488 0 1 DDAF C[C@@H](CNC(=O)Cn1ncn2cccc2c1=O)c1ccccc1 20467168 LWDBVSCUIGMZPA-ZDUSSCGKSA-N 310.357 1.416 0 1 DDAF Cc1ccc(C)n1Nc1ccc(N(C[C@H](C)O)C[C@H](C)O)nn1 26023625 DPBXZNPLQFTEPM-KBPBESRZSA-N 319.409 1.338 0 1 DDAF CC(C)=CCc1cccc2[nH]cc(C[C@@H]3NC(=O)[C@@H](O)[C@H]3O)c12 2356473774 PKZBNSLGSUGKQT-XIRDDKMYSA-N 314.385 1.439 0 1 DDAF COCCN1C[C@@H]2CN(C(=O)Nc3ccccc3)CCN2C1=O 2356520747 XQOOPYPEAAPEOF-AWEZNQCLSA-N 318.377 1.287 0 1 DDAF CC(=O)O[C@@H]1CCN2CCC[C@@H]3C(=O)C[C@H]4C[C@H](C)C[C@]32[C@]41O 2356598313 MCFUSSOZBQRLFQ-YQOCMXIVSA-N 321.417 1.523 0 1 DDAF Cc1nc(-c2ncn3c2Cn2ncnc2-c2cc(F)ccc2-3)no1 49000050 RCZMTZGAJGJJDL-UHFFFAOYSA-N 323.291 1.990 0 1 DDAF CCOC(=O)c1n[nH]c2c1C(=O)N(c1cccc(F)c1)C2=O 49115295 NKFYLDOAONNPSB-UHFFFAOYSA-N 303.249 1.526 0 1 DDAF C/C=C(\C)C(=O)OC[C@](O)(CO)c1cc(O)c(C)cc1OC 238753429 FLMHGHYACMKSET-ZWIJEDICSA-N 310.346 1.399 0 1 DDAF C[C@@]1([C@@H](OC(=O)c2ccc(F)c3ccccc23)C(N)=O)CO1 473114101 LYVDVAYYWVHEKM-BBRMVZONSA-N 303.289 1.779 0 1 DDAF Cc1cc(N)c(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1Cl 13687264 RAISWJHVZZKWCB-JTQLQIEISA-N 318.782 1.468 0 1 DDAF Cn1ccc(CC(=O)N[C@H]2CC(=O)N(CC3CCCCC3)C2)c1 15071682 ZRCKIIKRGGWFRC-INIZCTEOSA-N 317.433 1.865 0 1 DDAF CNc1nc(Nc2cnn3c2N(C)CC3)ncc1C(F)(F)F 205906834 DETCTMVFPAAUFQ-UHFFFAOYSA-N 313.287 1.927 0 1 DDAF O=C(O)C[C@@H]1CCC(=O)[C@H]1CC=CCCOS(=O)(=O)O 2356388652 MLUJBNROAVANKK-UWVGGRQHSA-N 306.336 1.212 0 1 DDAF Cc1cc(O)c(C(=O)c2c(O)cc(O)cc2C(=O)O)c(O)c1 14760997 PHJKVWWFUASMRC-UHFFFAOYSA-N 304.254 1.747 0 1 DDAF biogenic CCO[C@H]1[C@H](OC)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12 40954452 AOVHIJWVMXLBQK-LSUSWQKBSA-N 302.367 1.460 0 1 DDAF O=c1ccn([C@@H]2CC[C@H](OCc3ccccc3)C[C@H]2O)c(=O)[nH]1 95613313 FIUHEKAVLLOUQL-RRFJBIMHSA-N 316.357 1.208 0 1 DDAF O=S(=O)(c1ccc(O)cc1O)N1Cc2ccc(O)cc2C1 95920797 WRKXOYGLVREKOE-UHFFFAOYSA-N 307.327 1.508 0 1 DDAF in-vitro CC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](C)[C@@H](CN(C)C)O2 95661381 KRZSCTVURGIREX-MEDUHNTESA-N 319.405 1.676 0 1 DDAF COc1ccc([C@@]2(O)COc3cc(O)ccc3C2=O)c(OC)c1 96908601 ITWVCZGLHWNQIQ-KRWDZBQOSA-N 316.309 1.872 0 1 DDAF CC(=O)O[C@]1(C)CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H](C)[C@@H](O)C[C@H]21 299849169 ZTBZCOXVNCZCFN-HCFTYPKXSA-N 310.390 1.913 0 1 DDAF CCS(=O)(=O)c1cccc(Cc2nc3cc(N)ncc3[nH]2)c1 586922801 ZSOFQUNWZITRGU-UHFFFAOYSA-N 316.386 1.925 0 1 DDAF Cc1nc(C)c(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)s1 587011281 JEEGAGZSZBCBIT-UHFFFAOYSA-N 322.415 1.874 0 1 DDAF N=c1[nH]cc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)nc-2[nH]1 587174226 GXTZPUCBCRORDP-JTQLQIEISA-N 311.324 1.580 0 1 DDAF COC(=O)c1cc2[nH]c([C@@H](O)C3CCOCC3)nc2cc1OC 586913790 OSOHZUKARPPZGA-AWEZNQCLSA-N 320.345 1.818 0 1 DDAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1cnnn1C 963637486 SMVQPVGSPDSSBS-HWPZZCPQSA-N 302.378 1.630 0 1 DDAF CS(=O)(=O)N=c1cc[nH]c2ccc(Br)cc12 1252635571 RNAARUOIMBLNGX-UHFFFAOYSA-N 301.165 1.791 0 1 DDAF Cc1nc2ccccn2c1C[C@](F)(C(=O)O)P(=O)(O)O 1772648761 PIYYDVSVZYJFOQ-LLVKDONJSA-N 302.198 1.113 0 1 DDAF Cc1ccn2c(C[C@](F)(C(=O)O)P(=O)(O)O)cnc2c1 1772611522 BHGNUXUMCYYIQT-LLVKDONJSA-N 302.198 1.113 0 1 DDAF CC(C)C[C@@H](CO)N1CCN(Cc2ccc(O)cc2)CCC1=O 12474677 PRQSBJCHNWNOPI-INIZCTEOSA-N 320.433 1.834 0 3 DDAF CCCCNC(=O)NCCNC[C@@H](O)COc1ccccc1 28263750 XUYWZDFCPROTSE-CQSZACIVSA-N 309.410 1.115 0 1 DDAF Nc1cc(C(=O)c2ccc(C(=O)O)c(N)c2)ccc1C(=O)O 191133 LRWPNVSUTQRNQI-UHFFFAOYSA-N 300.270 1.478 0 1 DDAF COCC(=O)N1CCC2(CCCN(c3ccccn3)C2)CC1 3956298 PDLGGYHMWLYJLL-UHFFFAOYSA-N 303.406 1.937 0 1 DDAF COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)C2CCCC2)cc1 2356287682 NXBGSKLVWGRLJL-LUKYLMHMSA-N 319.401 1.579 0 1 DDAF CC(=O)N1C[C@H]2CN(C(=O)CC(C)(C)C)CCN2C(C)(C)C1 2356303404 UJOWOBCBLOYBEC-CQSZACIVSA-N 309.454 1.576 0 1 DDAF C[C@@H]1CCC[C@@H](C)N1CCNc1n[n+]([O-])c2ccccc2[n+]1[O-] 101101217 LZBWORQSRVOFPG-CHWSQXEVSA-N 317.393 1.176 0 1 DDAF CN1CCCN(CCn2ccc3ccc(C(N)=O)cc32)CC1 22940013 OCSRBRSZWWQOPX-UHFFFAOYSA-N 300.406 1.378 0 1 DDAF CC(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 28468472 NOSNSMFASMISJD-KRWDZBQOSA-N 319.449 1.728 0 1 DDAF CC(C)=CC(=O)O[C@@H]1CCN2CC[C@](O)(OC(=O)C=C(C)C)[C@@H]12 2356609527 DQCGUKBSFHZCJU-XYPHTWIQSA-N 323.389 1.540 0 1 DDAF CC=C1C[C@H](C)[C@](C)(O)C(=O)OC2=CCN3CC[C@@H](OC1=O)[C@H]23 2356622931 OZPMZVHQAUHYCP-YSHSQUNDSA-N 321.373 1.150 0 1 DDAF CNC(=O)[C@H](c1ccccc1)N1CCC[C@H]1C(=O)N1CCC1 2356753247 HUXLAXJASSHTLK-GJZGRUSLSA-N 301.390 1.170 0 1 DDAF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@H]1[C@H](OC(C)=O)C[C@H](O)[C@@]12C 15115704 UMKMULRHGWNGIU-MHEPXYBSSA-N 308.374 1.833 0 1 DDAF biogenic C#CCN([C@@H]1CCOC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 142161978 YMNHZYFJXAQPTC-ZIAGYGMSSA-N 311.389 1.261 0 1 DDAF N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1ccc(F)cc1F 96284065 NLWHSSMEBZJNML-DIOULYMOSA-N 320.343 1.861 0 1 DDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2c(Cl)ncnc2[nH]1 586962620 SYHKUDDJOBYXGA-BYPYZUCNSA-N 323.769 1.937 0 1 DDAF C[C@@]12C(=O)O[C@@H]3C[C@@H]4[C@@H](O)CCC[C@H]4[C@@]4(CC[C@]1(O)OC4)[C@@H]32 685935642 BGJDWCQXJDACLG-LAAJOTEMSA-N 308.374 1.214 0 1 DDAF biogenic,in-vitro CCOC(=O)[C@@H](N=O)[C@@]1(C)NCCc2nc3ccccn3c21 962981882 GLMDFTXDXXTOLF-IUODEOHRSA-N 302.334 1.393 0 1 DDAF Cn1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c(Cl)n1 962905453 FAGIBBOCCXMGHK-CMPLNLGQSA-N 309.728 1.901 0 1 DDAF COc1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1 13132265 DGWNIRKQZHUQNB-CFAJVAMVSA-N 315.325 1.062 0 1 DDAF CN1C(=O)[C@H](O)[C@H](c2ccccc2O)[C@@H]1[C@H](O)c1ccccc1 2356330150 GWUYUVABKKWICJ-QBPKDAKJSA-N 313.353 1.411 0 1 DDAF CCn1ncc(C2=NO[C@@H](C(=O)NCc3cccnc3)C2)c1C 6802794 GSEWJRFMELZZQH-OAHLLOKOSA-N 313.361 1.416 0 1 DDAF O=C1[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1n[nH]c(-c2cccnc2)n1 104253927 XSXBBGJSUKCCMS-CNVPUSNMSA-N 307.313 1.178 0 1 DDAF O=P(O)(O)[C@H](F)c1cccc([C@@H](F)P(=O)(O)O)c1 27560882 DPHGQZZZVJHEPR-YUMQZZPRSA-N 302.106 1.978 0 1 DDAF N[C@@]1(C(=O)O)[C@@H]2C[C@H](CCc3ccccc3)[C@@H](C2)[C@H]1C(=O)O 64540042 UKVYGVWUUXAVTQ-SMRWVPHVSA-N 303.358 1.758 0 1 DDAF CC[C@H](C)NC(=O)C1=C(C)C(=O)OC12CCN(C(C)=O)CC2 20531801 BKNSBOZOPXCYAF-JTQLQIEISA-N 308.378 1.156 0 1 DDAF COc1ccc([C@@H]2Oc3cc(O)ccc3[C@@H](O)[C@H]2O)cc1O 2356490832 XBIKFPANRUBZAZ-OAGGEKHMSA-N 304.298 1.634 0 1 DDAF CCCCCCN[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(C)n1 2356744550 QCEUPPCHWSYKIX-XDNAFOTISA-N 321.465 1.855 0 1 DDAF CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O 28654925 JDPHIKGXXGNQGN-VFVAKGGASA-N 311.385 1.966 0 1 DDAF COC1=CC(=O)O[C@]1(O)[C@H](C)CNc1ccccc1C(=O)O 2356875106 ZZJZRTHZDVYXHB-RFAUZJTJSA-N 307.302 1.209 0 1 DDAF CCOCn1c(C(=O)c2ccccc2)c(CC)c(=O)n(O)c1=O 71316356 ZRYLGDHQHLGODH-UHFFFAOYSA-N 318.329 1.035 0 1 DDAF COCCOC(=O)C[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587401812 YTIXDTAHQAYLEO-MRXNPFEDSA-N 307.346 1.881 0 1 DDAF COc1cc2c3c(c1)O[C@H](C(C)(C)S(C)(=O)=O)[C@@H](C2)C3=O 587448482 JTUNUFJRTRBKHT-HZMBPMFUSA-N 310.371 1.634 0 1 DDAF CS(=O)(=O)Nc1ccc(-c2nc3cc(N)c(N)cc3[nH]2)cc1 586951391 ZTYGBUDZAJSJJL-UHFFFAOYSA-N 317.374 1.766 0 1 DDAF CC[C@H](C)[C@H](O)C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@]1(C)CO1 13308615 PXZGUAVTZUPRMI-KUISERDDSA-N 324.373 1.847 0 1 DDAF endogenous,in-man Oc1ccc([C@@H]2OC[C@H](O)[C@H](c3ccc(O)cc3)[C@@H]2O)cc1 2356419315 NMAKNUBSPANVCK-QAETUUGQSA-N 302.326 1.675 0 1 DDAF CC(C)[C@]1(C)OC(NC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)=NC1=O 28824005 QXWQBEYUBBBFPZ-ZNQNRYIQSA-N 306.406 1.987 0 1 DDAF Cc1nccc(C[C@@H]2[C@H](NCCC(C)C)C[C@@H](O)[C@H]2CO)n1 2356645736 CLTDGQCYYKDMML-MWDXBVQZSA-N 307.438 1.321 0 1 DDAF COC(=O)[C@@H]1c2c(oc3cccc(O)c3c2=O)OC=C[C@@H]1O 2356720198 SYWLUOKMHKDBOL-KWQFWETISA-N 304.254 1.022 0 1 DDAF CC(C)(C)c1cc(C(=O)NC[C@H](O)CO)cc2c1OCC2(C)C 27095237 KAIQFQGXFIARJR-LBPRGKRZSA-N 321.417 1.737 0 1 DDAF CC(C)(O)c1cc2nc(NN)nc(N3CCOCC3)c2s1 84732795 HELHTDROERAIBJ-UHFFFAOYSA-N 309.395 1.041 0 1 DDAF CCN1[C@H](C(=O)NCc2ccccc2Cl)CCS1(=O)=O 95553088 QTFAZLGQFLCYMB-LBPRGKRZSA-N 316.810 1.380 0 1 DDAF O=C(c1ccc2c(c1)CCC2)N1CC[C@H](O)[C@]2(CCCO2)C1 299850967 QVNYLRYMSHSAKI-WMZOPIPTSA-N 301.386 1.931 0 1 DDAF CCOC(=O)[C@H](F)[C@@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587368433 PNJRPOIPWJFRMN-LDYMZIIASA-N 321.308 1.442 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2c(O)ncnc2[nH]1 587231548 YNRJQMQQLDKRBM-NXEZZACHSA-N 319.365 1.095 0 1 DDAF CCOC(=O)Cc1ccc2nc(C[C@H]3COCCO3)[nH]c2c1 586910539 QQLOZMBNZBRUTL-LBPRGKRZSA-N 304.346 1.626 0 1 DDAF NS(=O)(=O)c1ccc(CCc2nc3cccnc3[nH]2)cc1 586930040 MSIRYXPUMRRBGI-UHFFFAOYSA-N 302.359 1.391 0 1 DDAF N[C@@H](CN1CCN(C(=O)[C@@H]2CCCO2)CC1)c1ccc(F)cc1 198335472 RBEIIFQOKOPRHP-HOTGVXAUSA-N 321.396 1.149 0 1 DDAF CC(C)Nc1nccc(-c2cnc3c(NCCO)nccn23)n1 169701230 JNACGPWGVXOUHW-UHFFFAOYSA-N 313.365 1.411 0 1 DDAF CCOC(=O)/C=C1\c2ccccc2C(=O)N1CC(=O)OCC 1652494 IIFSRHMPVVEEKZ-UKTHLTGXSA-N 303.314 1.610 0 1 DDAF CCNC(=O)c1cc2c(N3CCOC[C@H]3C)ccnc2n1C 1857533783 SYYSMZCCSNLTHZ-LLVKDONJSA-N 302.378 1.548 0 1 DDAF CC(C=CC[C@H](C)C(=O)O)=C1CN[C@H](C(=O)O)[C@H]1CC(=O)O 2356307027 MKCCCBSBSRCARB-KWBADKCTSA-N 311.334 1.117 0 1 DDAF O=C(N[C@H]1[C@H](C2CCCCC2)C[C@@H](O)[C@H]1O)c1ccccn1 2356286144 UYXUWUHJWSYGHA-DRPJVOAASA-N 304.390 1.502 0 1 DDAF CC(C)CN[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(C(C)C)n1 2356639687 ZVLJQDUVBIGMSK-TWMKSMIVSA-N 321.465 1.746 0 1 DDAF O=C1N[C@@]2(Cc3ccccc3O2)C(=O)NC1=Cc1ccccc1O 2356706033 OMZTVPPJRIMQEW-GOSISDBHSA-N 322.320 1.311 0 1 DDAF COc1cc2c(cc1O)[C@@H]1[C@H](OC2=O)[C@@H](O)C=C2CCN(C)[C@@H]21 14454828 QOGSPMDZSUNSAJ-QCEMKRCNSA-N 317.341 1.028 0 1 DDAF biogenic CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34 14587430 HZLPPNUEKCCNEJ-RBZJEDDUSA-N 306.406 1.413 0 1 DDAF biogenic CN1C[C@@H]2CC[C@@H]1[C@@H](CNC(=O)c1ccc3c(c1)OCCO3)C2 195524250 VCDZUAVSLFMEGP-BPLDGKMQSA-N 316.401 1.918 0 1 DDAF CC(C)CNS(=O)(=O)C[C@H]1NCc2cc3c(cc21)OCO3 96019107 AYYDFTBIFMJESH-GFCCVEGCSA-N 312.391 1.135 0 3 DDAF CNS(=O)(=O)c1cccc(Nc2ncnc3c2ccn3C)c1 473123948 VZHFVZWRHHOJAP-UHFFFAOYSA-N 317.374 1.620 0 1 DDAF COc1ccc(S(=O)(=O)Cc2nc3c(N)ccnc3[nH]2)cc1 586920845 SCKYPRDFSCMBHM-UHFFFAOYSA-N 318.358 1.523 0 1 DDAF O=P(O)(O)C(Nc1ccc2c(c1)CCC2)P(=O)(O)O 13673748 AFAYEBZLLBUMBG-UHFFFAOYSA-N 307.179 1.226 0 1 DDAF COc1ccc(CC(=O)Nc2cn([C@H]3C[C@H](O)C3)cn2)cc1 100752264 SVPUOZWGAJVQMQ-BETUJISGSA-N 301.346 1.769 0 1 DDAF COC(=O)c1ccccc1C(OC)=C1C[C@H](C(C)(C)O)OC1=O 2356385001 FPBVSQDBWGKPLR-CYBMUJFWSA-N 320.341 1.917 0 1 DDAF COc1ccc(-c2nc3c(C)nn(C)c3c(=O)[nH]2)c(OC)c1 28007941 IBTAWMKNQCTMBQ-UHFFFAOYSA-N 300.318 1.649 0 1 DDAF COc1c2c(cc3c1[C@H](O)N1CC[C@@]34C=C[C@@H](O)C[C@@H]14)OCO2 14677505 LIVUTGYRKAGOAV-LYHDZOIXSA-N 317.341 1.061 0 1 DDAF biogenic COc1ccc2c(OC)c(C[C@H](O)C(C)(C)O)c(=O)n(C)c2c1 14819680 FVYSKNSDGCPVNF-AWEZNQCLSA-N 321.373 1.230 0 1 DDAF biogenic C[C@@H]1[C@@H](C)O[C@@]2([C@@H](C)[C@H]3OC(=O)[C@]2(C)C(=O)[C@@H]3C)[C@H](C)[C@@H]1O 40897110 CVPVGRDVSAJUQS-QKOFGJBMSA-N 310.390 1.564 0 1 DDAF C[C@H]1COCn2nncc2CC[C@H](Cc2ccccc2)C(=O)N1 95663256 YQNCRNVEJYAALV-DZGCQCFKSA-N 314.389 1.562 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(C[C@H]4C[C@H](O)[C@@H](C1)N4C)[C@@H](C2)C3=O 587436462 RKOYAUCOKGOLNJ-WKVRZLFISA-N 315.369 1.409 0 1 DDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](O)CO)N1 587832058 JDEBKYOVNNOVCP-RDZIJCNDSA-N 318.186 1.691 0 1 DDAF Nc1nc(Cl)cc(-n2ncc3ccc(Cl)cc3c2=O)n1 587651548 LWFFYHLSOJNIQD-UHFFFAOYSA-N 308.128 2.065 0 1 DDAF CC(=O)C(C(C)=O)[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962900630 RVRPKCYSAITIPZ-BLLLJJGKSA-N 307.321 1.434 0 1 DDAF CCCCNc1nc(N)nc(C)c1CCCN1CCOCC1 1772614159 HWKJCSMRNQOSCH-UHFFFAOYSA-N 307.442 1.844 0 1 DDAF Cn1cc(CC[C@](N)(C(=O)O)[C@H]2C[C@@H]2C(=O)O)c2ccccc21 13777343 HTCOBNYITGJGFH-GDZNZVCISA-N 316.357 1.614 0 1 DDAF COc1cccc2c1O[C@]1(C)NC(=S)N[C@H]2[C@H]1C(=O)N(C)C 3911373 JNVSUTLUZBCRDP-RWSFTLGLSA-N 321.402 1.027 0 1 DDAF COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(C)c2n1 4239055 UOJLIRDSKCBRRJ-UHFFFAOYSA-N 321.340 1.891 0 1 DDAF Cc1ccc(NC(=O)[C@@H](CC(=O)O)NC(=O)C(F)(F)F)cc1 29404719 GOYQIHUCONWWRL-SECBINFHSA-N 318.251 1.455 0 1 DDAF N=C(NCCCc1c[nH]cn1)NCCSCc1nccs1 29216038 HCTANHXLYQNUQZ-UHFFFAOYSA-N 324.479 1.846 0 1 DDAF CCN1C(=O)OC[C@H]1Cc1cn(Cc2ccccc2)c[n+]1C 28759346 XXBQVDXGUJKPRI-MRXNPFEDSA-N 300.382 1.744 0 1 DDAF CN(C)[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@H]1O 2356639701 AIDRRXVATZRAEM-MTSZKFMLSA-N 315.373 1.137 0 1 DDAF O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)ccc2O)[C@@H]1O 14643283 OSESKHHAMHBKLE-HUUCEWRRSA-N 304.254 1.186 0 1 DDAF biogenic O=c1cc2c(nn1Cc1ccc(C(F)(F)F)cc1)CCNCC2 45300083 FPEAGSCDLAMAGS-UHFFFAOYSA-N 323.318 1.999 0 1 DDAF C[C@@H]1CC(=O)NN=C1c1ccc(OCC(=O)N2CCCC2)cc1 49035133 GPLKFPQBGFTMMZ-GFCCVEGCSA-N 315.373 1.548 0 1 DDAF Cc1cnc(N2CCSCC2)nc1N[C@H]1CCSC1=O 82202170 YXNAHOSHSPEOAM-JTQLQIEISA-N 310.448 1.782 0 1 DDAF c1cnc(N2C[C@H](OCC3CCOCC3)[C@H]3COC[C@H]32)nc1 96064170 FMSWRIZNEIUILJ-ZNMIVQPWSA-N 305.378 1.123 0 1 DDAF Cn1cc2c(nc(NCCCO)n3nc(-c4ccco4)nc23)n1 95580312 AZOBAHXRRSFLLZ-UHFFFAOYSA-N 313.321 1.065 0 1 DDAF COc1cc2c(cc1OCCCO[N+](=O)[O-])CO[C@H](C)C2=O 95564350 TXMLHWFBAVWAGH-SECBINFHSA-N 311.290 1.774 0 1 DDAF CCOC(=O)c1ccc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2c1 587255361 LZVNWSLQWOXPOP-UHFFFAOYSA-N 315.329 1.745 0 1 DDAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1cccnc1N)NCC2 962922490 JLPCZODUHXIXSF-GOSISDBHSA-N 310.401 1.775 0 1 DDAF O=P(O)(O)CCCCCCn1cnc2c1NC=NC[C@H]2O 13807417 JMXCBDOZJPVUPN-SNVBAGLBSA-N 316.298 1.108 0 1 DDAF Clc1ccccc1N=c1ccc(N2C[C@@H]3C[C@H](C2)N3)n[nH]1 1857747772 GAFLMYQMUGZBOI-PHIMTYICSA-N 301.781 1.846 0 1 DDAF CC[C@@H](C)NC(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O 21529629 KJVFKYYSJZXAPN-LLVKDONJSA-N 317.393 1.234 0 1 DDAF Cc1n2c(c[n+]1C)[C@@H](c1ccc(NS(C)(=O)=O)cc1)CCC2 26380213 NBAUUFSXYVMSHQ-OAHLLOKOSA-N 320.438 1.918 0 1 DDAF CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)Cc1ccccc1)C(=O)O 27723262 NCSSMGXILSGJBE-KBPBESRZSA-N 321.373 1.936 0 1 DDAF CCOC(=O)[C@]1([C@H](C)CC)OC(=O)C([C@@H](C)CC)=NN1O 2356384772 BRMWWPSDPHSCIF-RBZYPMLTSA-N 300.355 1.942 0 1 DDAF COc1c(C[C@H](OC(C)=O)[C@@H](C)O)c(=O)n(C)c2ccccc12 2356448362 BFLBNGMXMRCXAG-BMIGLBTASA-N 319.357 1.402 0 1 DDAF C[C@](O)(CC(=O)O)CC(=O)O[C@H]1C(=O)CC[C@H]1c1ccccc1 2356790618 FUCOOJWXCMDPMC-VUCTXSBTSA-N 320.341 1.661 0 1 DDAF CC(=O)O[C@@H]1C[C@@](C)(O)c2coc(C)c2[C@H]2OC(=O)[C@H](C)[C@@H]21 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1.628 0 1 DDAF CCOC(=O)Cc1nc2nc(N3CCCC3)ccc2[nH]c1=O 233159 CFMODAZLITYPQJ-UHFFFAOYSA-N 302.334 1.024 0 1 DDAF CC(=O)SCCC(=O)N1C(=O)[C@H]2CCCC[C@@H]2[C@H]1C(=O)O 28110189 XUUYKNAQJDUCSK-NHCYSSNCSA-N 313.375 1.285 0 1 DDAF O=C1NCCN1CCN1CCN([C@H]2CCc3ccccc32)CC1 26383342 MUJFYISTRHTMPO-KRWDZBQOSA-N 314.433 1.317 0 1 DDAF COc1c2c(cc3c1[C@@H](N[C]1C=CNC=C1)N(C)CC3)OCO2 2356873965 GGNWRAWDQXNGBS-KRWDZBQOSA-N 314.365 1.663 0 1 DDAF O=C(NCCN1CCCC1)c1ccc2c(c1)[nH]c(=O)c1cccn12 43061790 OGRHINVNBNXVNI-UHFFFAOYSA-N 324.384 1.606 0 1 DDAF CN1C[C@@H](C(=O)NCc2cccc(Cl)c2Cl)N(C)C1=O 43199826 AGRUVZOPOWHVQX-JTQLQIEISA-N 316.188 1.975 0 1 DDAF CNc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1 84712434 XBVODHNRAORZGS-UHFFFAOYSA-N 303.347 1.237 0 1 DDAF COc1ccc2c3c1O[C@H]1[C@@H](F)C=C[C@@]4(O)[C@@H](C2)NCC[C@@]314 195498522 TZHVOBGLYHLKNY-TVUXNIQRSA-N 303.333 1.251 0 1 DDAF COc1cc(-c2ccnc(NC(=O)C3CC3)c2)cnc1C(N)=O 299858519 DQUCRXPTHYXAOS-UHFFFAOYSA-N 312.329 1.600 0 1 DDAF N=c1nc2c(c[nH]1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2 473088396 ICPXSXGSVMAZIW-LBPRGKRZSA-N 307.357 1.658 0 1 DDAF Cc1ccc2c(ccc3nc([C@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)[nH]c32)n1 587970960 PLOQZPNZJZTQTM-CNDDSTCGSA-N 311.297 1.918 0 1 DDAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cnccc2[nH]1 586958624 KHRVONZTVPTMJI-CQSZACIVSA-N 318.358 1.427 0 1 DDAF O=C(O)Cc1cc(O)n(-c2n[nH]c(-c3ccccc3F)n2)c1O 587944652 DWBWVGMYONSTML-UHFFFAOYSA-N 318.264 1.440 0 1 DDAF CCN1CCC2(CC1)N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963557841 YPZMXXBNVHYIGM-AWEZNQCLSA-N 304.390 1.611 0 1 DDAF Cn1cc(CC[C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cn1 962890134 BURGQSOHCNVBQR-CABCVRRESA-N 303.337 1.832 0 1 DDAF Cc1cc(=O)oc2cc(NC(=O)CN3CCN(C)CC3)ccc12 1772603348 IBIJCFMDCIMHSD-UHFFFAOYSA-N 315.373 1.287 0 1 DDAF Cc1nn([C@@H](C)C(=O)NC2CC2)c(=O)c2cc3sccc3n12 5108620 KRUWRLIUMAMCRG-QMMMGPOBSA-N 316.386 1.859 0 1 DDAF CNC(=O)[C@H](CC(C)C)NC(=O)Nc1nnc(S)s1 13796938 VPPMHCSMXMERNR-LURJTMIESA-N 303.413 1.109 0 1 DDAF CN1[C@H]2CCC[C@@H]1C[C@H](N=c1[nH]c3cc[nH]c3c(=O)n1C)C2 1857584937 CWPFWNXQOCOJHE-ZSBIGDGJSA-N 301.394 1.111 0 1 DDAF CCOC(=O)C1=CN2CC[C@]3(O)c4ccccc4N([C@H]1C)[C@H]23 1857597423 VAAAQKDVVWRLEJ-GOPGUHFVSA-N 300.358 1.575 0 1 DDAF COc1ccccc1NC(=O)CN1C(=O)[C@@H](C)S[C@H](C)C1=O 2710933 WMRYZFMQAOCCMY-NXEZZACHSA-N 322.386 1.513 0 3 DDAF COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(N)n12 29135230 IWXIAMLCFOOOMV-UHFFFAOYSA-N 307.317 1.513 0 1 DDAF COc1cccc(CN[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@@H]2O)c1 2356287321 GVBMGUZDEPATPP-FJIDUMEYSA-N 314.385 1.458 0 1 DDAF CN(C)CC(=O)Nc1scnc1C(=O)Nc1nccs1 28123131 QPESSDPBPFKFCR-UHFFFAOYSA-N 311.392 1.352 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)C(C)=CC[C@@H]2[C@@H](C=C1CO)OC(=O)[C@H]2C 2356431614 XKDIQABGHTWXMA-ORDIRQJYSA-N 324.373 1.116 0 1 DDAF COc1c2c([n+](C)c3c4c(ccc13)OCO4)O[C@H](C(C)(C)O)C2 31519316 ZNDXTGDYTUSUMU-LBPRGKRZSA-N 318.349 1.476 0 1 DDAF CC(=O)N1CCC[C@@H](NS(=O)(=O)c2ccc(F)cc2)CC1 73312083 VQDSKPAOAABKLY-CYBMUJFWSA-N 314.382 1.505 0 1 DDAF Cn1c2c(c(=O)c3ccc4c(c31)OCO4)C[C@H](O)C(C)(C)O2 14612951 KKFVJTACGUTIQR-NSHDSACASA-N 303.314 1.342 0 1 DDAF biogenic O[C@H]1CNC[C@@H]1Nc1nc(-c2ccncc2)nc2ccsc12 223674904 ZKIPEXFNOAVOAV-RYUDHWBXSA-N 313.386 1.498 0 1 DDAF COC(=O)C[C@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1 199226159 XCBIDVUFAOEVLL-HZSPNIEDSA-N 322.361 1.280 0 3 DDAF Cc1cnc(N2C[C@H](C)O[C@H](C)C2)nc1NC[C@H]1CCCO1 82203163 YITRFZVBBDVHDR-HZSPNIEDSA-N 306.410 1.990 0 1 DDAF CC(=O)N[C@@H]1CCN(c2ncc(C)c(N[C@H](C)C(C)C)n2)C1 82203237 KRYUCBQLZOKWOX-TZMCWYRMSA-N 305.426 1.956 0 1 DDAF N[C@H]1CC[C@@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587247118 WEJXFRMFLBAMRG-QWRGUYRKSA-N 310.361 1.827 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)CC1(C[C@H]3COC[C@@H](C1)N3C)O2 587400576 QUCHXZMGYDILHV-GTKHYJCHSA-N 302.374 1.774 0 1 DDAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3C3(CC(O)C3)N12 962661084 HNTVWJJTUDWDNU-ZTUNLMCQSA-N 312.369 1.683 0 1 DDAF COC(=O)c1ccc(CCc2c(O)nc(O)nc2C(=O)O)cc1 1772599469 DLBWNGLZEKMHEY-UHFFFAOYSA-N 318.285 1.158 0 1 DDAF CCN1c2ncccc2C(=O)N(C)c2ccc(/C=C/C(N)=O)nc21 5841730 LPBPIIFMCWSBRD-VQHVLOKHSA-N 323.356 1.723 0 1 DDAF CC(=O)N[C@@H](C(=O)NCc1ccccc1)N(N)c1ccccc1 26673903 LZWAAVPBFCZFPW-MRXNPFEDSA-N 312.373 1.145 0 1 DDAF COC(=O)c1cc(OC)c(O)c2oc(C[C@H](C)O)cc(=O)c12 2356323866 FOHOTYGWIQNHKY-ZETCQYMHSA-N 308.286 1.217 0 1 DDAF CC(=O)N1CC=C[C@]1(CC(C)C)C(=O)NCc1ccccn1 7992706 WPCGHEHQWKUEHK-KRWDZBQOSA-N 301.390 1.901 0 1 DDAF CCOC(=O)C1=C(N)Oc2cc(N)ccc2[C@H]1c1cccnc1 103253052 LESFKLBJSFQEDY-CQSZACIVSA-N 311.341 1.922 0 1 DDAF CCOC(=O)c1cnc(C2CC2)nc1NN1C(=O)C=C(C)C1=O 29394553 YHCPTBQDJKEVNL-UHFFFAOYSA-N 316.317 1.173 0 1 DDAF CN(C)[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(-c3ccccc3)cn2)[C@@H]1O 2356639703 AIDRRXVATZRAEM-UUAJXVIYSA-N 315.373 1.137 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O)c1cccs1 2356752861 YWVQYFWBAIZDGU-IPYPFGDCSA-N 324.446 1.529 0 1 DDAF CC(C)c1noc([C@H]2C[C@@H](NC(=O)c3cnccn3)CN2C)n1 2356812663 BKXIIIMMKGKKBN-ZYHUDNBSSA-N 316.365 1.158 0 1 DDAF CC(C)N1C(=O)[C@@H]2CN(C(=O)c3ccccc3)CCN2C1=O 4270726 RIHPZXHEVPOKCP-ZDUSSCGKSA-N 301.346 1.184 0 1 DDAF biogenic C[C@H]1CCc2c(sc3ncn([C@@H](C)c4nnn[nH]4)c(=O)c23)C1 32590197 RNQDATQIMFLVSD-YUMQZZPRSA-N 316.390 1.705 0 1 DDAF CN(C)CCOC(=O)CNC(=O)c1coc(-c2cccs2)n1 82084961 MOBRHKMNEGFNKQ-UHFFFAOYSA-N 323.374 1.238 0 1 DDAF C[C@]12C(=O)O[C@@H]3C[C@H]4C(=O)CCC[C@H]4[C@@]4(CC[C@]1(O)OC4)[C@@H]32 238741341 UUEXLVLYJAIBND-WJSGCUCASA-N 306.358 1.422 0 1 DDAF CCS(=O)(=O)c1ccc2[nH]c(-c3ncc(N)cn3)nc2c1 587252824 OKWSHVKIQVZQGN-UHFFFAOYSA-N 303.347 1.396 0 1 DDAF Cc1cc(Br)cc(C(=O)C[C@H](N)C(=O)O)c1N 1772621411 QESPSHKFFYHLAP-QMMMGPOBSA-N 301.140 1.324 0 1 DDAF COc1ccn2c(c1)nc1c2c(=O)[nH]c(=O)n1Cc1ccccc1 13475095 HXWKNPQOEBPOOC-UHFFFAOYSA-N 322.324 1.394 0 1 DDAF CCSC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1 169321400 RRWZUSKSBARQGT-UHFFFAOYSA-N 318.247 1.213 0 1 DDAF CCS(=O)(=O)N1CCC(NC(C)=O)(c2ccccc2)CC1 1344230 NPOFQPUVPLDOQW-UHFFFAOYSA-N 310.419 1.464 0 3 DDAF O=C(NCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)OC1CCCCC1 3905727 JHNKUIWLRMEDGB-WVKUQDAKSA-N 318.373 1.810 0 1 DDAF COc1ccccc1OC[C@@H]1SCCN1C(=O)CC(=O)O 27617708 GVOZKQGYCKWOJP-ZDUSSCGKSA-N 311.359 1.450 0 1 DDAF CS(=O)(=O)Oc1cccc(S(=O)(=O)c2ccccc2)n1 103179385 BSMFTZXBHSZABA-UHFFFAOYSA-N 313.356 1.253 0 1 DDAF C[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C 114419757 IFMJXLLSGLDSMX-JTQLQIEISA-N 304.325 1.207 0 1 DDAF COCCOc1cc(Cc2cnc(N)nc2N)ccc1OC 27194684 HGYVUTZSNQCWJF-UHFFFAOYSA-N 304.350 1.266 0 1 DDAF CO[C@]12C3=C[C@H](O)C[C@@H]1c1cc4c(cc1CN2CC3)OCO4 2356852888 QUIMJGBWGNYYEC-DXCKQFNASA-N 301.342 1.752 0 1 DDAF C[C@H]1CCC[C@@H](C)N1CCCNC(=O)CN1C(=O)CC[C@H]1C 40511702 SNRCHKHHNRQFLC-QLFBSQMISA-N 309.454 1.767 0 1 DDAF CN(C)CCN1CCN(c2cc(C(C)(C)C)nc(N)n2)CC1 40834425 XYMFATABMKLTAE-UHFFFAOYSA-N 306.458 1.040 0 1 DDAF NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1OCC21COC1 220713399 FIBKURPTGZJVGG-KRWDZBQOSA-N 324.340 1.093 0 1 DDAF Cc1ccc(CN2C[C@@H](N3CCC[C@@H]3C)CS2(=O)=O)cc1 96021164 GWWQUISJEZWTKB-GOEBONIOSA-N 308.447 1.993 0 3 DDAF C[C@@H]1CNC(=O)CCN1Cc1cc(=O)c2cccc(F)c2[nH]1 92099519 VPPFJGPTOJSZDY-SNVBAGLBSA-N 303.337 1.378 0 1 DDAF CCN1C[C@@H]2[C@@H](C1)[C@H](OC)CCN2S(=O)(=O)c1ccccc1 299842765 XOYWVNVPSKPZDI-BZUAXINKSA-N 324.446 1.416 0 1 DDAF O=C(O)[C@H]1C(c2nc3c(Cl)cnc(Cl)c3[nH]2)[C@@H]1C(=O)O 587970439 HOCXLMSHQQPZHN-WHFBIAKZSA-N 316.100 1.764 0 1 DDAF Oc1nc(O)c2ccc(-c3cccc(OC[C@@H]4CO4)c3)nc2n1 587562917 MTXJZBGTLWNODC-LLVKDONJSA-N 311.297 1.881 0 1 DDAF COc1cc2c3c(c1)O[C@@](c1cccs1)(C(O)O)[C@@H](C2)C3=O 587449776 HDQXPCBQDFYXOB-QFYYESIMSA-N 318.350 1.710 0 1 DDAF CC[C@H]1OCCC[C@H]1c1nc2cccc(S(N)(=O)=O)c2[nH]1 586908787 DBMBHLGBROFXCQ-MWLCHTKSSA-N 309.391 1.883 0 1 DDAF N[C@H](C(=O)NCc1ccccc1)[C@@H]1CC(Br)=NO1 1857606726 WXGRGFAUSGQGOC-ONGXEEELSA-N 312.167 1.127 0 1 DDAF COC(=O)c1ccc([C@@]2(O)c3ccccc3C3=NCCN32)cc1 13491059 WKJZOJADNKIDDQ-GOSISDBHSA-N 308.337 1.742 0 1 DDAF COc1ccc(OC)c2c1CC[C@H](CN1CCOCC1)C2=O 169319297 SXEQKSFTKKVDLZ-GFCCVEGCSA-N 305.374 1.781 0 1 DDAF COc1cc2[nH]nnc2cc1C(=O)N[C@@H]1CCCCN(C)C1 26148410 OPCBDYLUTIMMDL-SNVBAGLBSA-N 303.366 1.181 0 1 DDAF CC[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)c1ccccc1 29323296 ZGWFGHLFROCFLB-LZLYRXPVSA-N 317.385 1.203 0 1 DDAF CC(C)[C@@H](O)C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1 28891560 QTKVIRZNRGRMSC-OAHLLOKOSA-N 302.378 1.228 0 1 DDAF CNC(=O)[C@@H](C1CCCCC1)N1CCC[C@@H]1C(=O)N1CCC1 2356490177 ZJLJGDVXNVWRGM-HUUCEWRRSA-N 307.438 1.378 0 1 DDAF CC[C@H](C)C[C@H](C)C=C[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@@H]2[C@@H](O)[C@H]1O 2356553463 AUUCDSHFBVTBJU-QVFPMHOFSA-N 312.406 1.666 0 1 DDAF CNC(=O)C=CC(C)=C[C@](C)(O)C(=O)c1ccc(NC)cc1 2356627414 HVVQGDFUBWFATB-KRWDZBQOSA-N 302.374 1.911 0 1 DDAF O=S1(=O)c2ccc(Br)cc2O[C@H]2CCCN1C2 61924261 DTLQUEJHHYMCAN-VIFPVBQESA-N 318.192 1.995 0 3 DDAF O[C@@H]1[C@H](NC2CCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cnc2ccccc21 2356679650 ZCWXWIYOHUBBEO-HHARLNAUSA-N 315.373 1.204 0 1 DDAF COc1ccc(CCOc2c(C)nc(N)nc2N)cc1OC 45191555 WAPMMCGJWAHILV-UHFFFAOYSA-N 304.350 1.588 0 1 DDAF COc1nccc2c1C(c1ccnc(N3CCOCC3)c1)=NC2 96176002 GVPPVQVCEQCHDN-UHFFFAOYSA-N 310.357 1.673 0 1 DDAF O=C(NCCN1CCN(c2ccccn2)CC1)c1ccncc1 653808744 KTIXCJUKKFEAAE-UHFFFAOYSA-N 311.389 1.029 0 1 DDAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cnnc(O)c2[nH]1 587223361 CXESBJRJIYISPO-VIFPVBQESA-N 313.317 1.142 0 1 DDAF O=C(O)[C@@H](O)[C@H](O)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586890264 NSOLVYMIZRDXBI-YUMQZZPRSA-N 308.187 1.200 0 1 DDAF COC(=O)c1cc2[nH]c(C[C@H]3COCCO3)nc2cc1OC 586909967 KTCVAKIPPVHUKE-VIFPVBQESA-N 306.318 1.316 0 1 DDAF Clc1nc2c(N3CCCC3)nc(N3CCNCC3)nc2[nH]1 5801172 IWAHIULAFFMPDS-UHFFFAOYSA-N 307.789 1.016 0 1 DDAF CC(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]21 13325562 ACKIMLHJQRKFGM-NRHJYXFQSA-N 308.374 1.833 0 1 DDAF in-man CC(C)OC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 13492635 WNDIDYSCZWXEJF-UHFFFAOYSA-N 306.709 1.735 0 1 DDAF COC(=O)Cc1ccc(Cn2cnc3c2NC=NC[C@@H]3O)cc1 13807645 PJEWSHWXAOEEQR-ZDUSSCGKSA-N 314.345 1.134 0 1 DDAF CCOC(=O)c1cnc(NN2C(=O)C=C(C)C2=O)nc1C1CC1 13818170 VZOHPHKLVZNPKU-UHFFFAOYSA-N 316.317 1.173 0 1 DDAF CN(C)C(=O)[C@H]1C[C@H]2CN(C(=O)NCC3CCCCC3)C[C@@H]1O2 1857613034 FLNVUMCGJMFMNE-KKUMJFAQSA-N 323.437 1.454 0 1 DDAF CN(CCO)c1ccc2nc(O)c(Cc3ccccc3)nc2n1 6138904 OMXCQIYAVYAVEU-UHFFFAOYSA-N 310.357 1.750 0 1 DDAF COC(=O)c1cnn2c1NCN(Cc1ccc3c(c1)OCO3)C2 6737335 NZEOPKZGWKLDSD-UHFFFAOYSA-N 316.317 1.241 0 1 DDAF CCC(C)(C)n1nnnc1[C@H](c1ccccn1)N1CCOCC1 26438658 UFZGVXRCGOXXJY-AWEZNQCLSA-N 316.409 1.635 0 3 DDAF C[C@@H]1OC(c2ccccc2O)=N[C@H]1C(=O)NCCc1cnc[nH]1 2356802753 WJWYRWFOIATXBM-IINYFYTJSA-N 314.345 1.008 0 1 DDAF CSc1nc2c(C)nsc2n1[C@H]1C[C@H](O)[C@@H](CO)O1 27861887 ADJSONSNJKCVQB-XLPZGREQSA-N 301.393 1.164 0 1 DDAF CCN1CCc2c(c(Br)cc3[nH]c(=O)c(=O)[nH]c23)C1 27201296 VBNUJHGMGOFBER-UHFFFAOYSA-N 324.178 1.357 0 1 DDAF COC(=O)[C@H]1OCC(=S)N[C@@H]1c1ccc(OC)c(OC)c1 1911582024 XCQOKBWIZGUZHL-OLZOCXBDSA-N 311.359 1.234 0 1 DDAF CC[C@@H](C)[C@H](N)C(=O)N1CC[C@H](OC(=O)c2ccccc2)C1 40499158 UVDIAQJYRUQNNE-SNPRPXQTSA-N 304.390 1.818 0 1 DDAF C[C@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(C)c4)cc3n21 147854805 AACPVLDUJNLNFH-JTQLQIEISA-N 323.356 1.932 0 1 DDAF CCn1c(CCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 473083429 BOUWXFNOJCPTDA-UHFFFAOYSA-N 312.373 1.239 0 1 DDAF CCN(C[C@@H](O)CN)C[C@@H](O)COc1ccc(C(C)(C)C)cc1 299872860 VDIWDBUOXZYRJA-JKSUJKDBSA-N 324.465 1.365 0 1 DDAF CN(C)[C@H]1CCN(c2ncc(F)cn2)[C@@H]1Cc1cccnc1 299842170 KKHIZFNSYTYEQA-LSDHHAIUSA-N 301.369 1.762 0 1 DDAF O=C(N=c1cc[nH]cc1)n1ncc2ccc(Cl)cc2c1=O 587652273 AYZKMKXKWJJJAF-UHFFFAOYSA-N 300.705 1.947 0 1 DDAF NC(=O)NCCC[C@H](N)c1nc2c(Cl)cnc(Cl)c2[nH]1 587258708 BLGJFJNPVXGGGK-LURJTMIESA-N 317.180 1.713 0 1 DDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccnc(N)c2[nH]1 586950868 FDWNRDVCYITQGV-UHFFFAOYSA-N 324.391 1.344 0 1 DDAF CCOC(=O)[C@@H]1CN(C(=O)CC)CCN1C(=O)c1ccccc1 1772655216 NBRVCUSVLRKDCL-AWEZNQCLSA-N 318.373 1.313 0 1 DDAF CC(=O)c1ccc(N2C[C@H](CNC(=O)C3CC3)OC2=O)cc1 11524487 KGOCZJDEULDSHU-AWEZNQCLSA-N 302.330 1.741 0 1 DDAF Cn1c(=O)c2c(nc(Sc3ccccc3)n2C)n(C)c1=O 13216910 VMIXDAFJXJRPOL-UHFFFAOYSA-N 302.359 1.122 0 1 DDAF C=C1C[C@H](OC(C)=O)C[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3C[C@]12O 13321327 DXHAVLXFSGUHRS-GANXNMSLSA-N 308.374 1.977 0 1 DDAF biogenic CO[C@H]1C[C@@](C)(NC(C)=O)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 17257730 IIDBUHOVDWBGLE-JZAWBGDQSA-N 321.373 1.757 0 1 DDAF N=c1nc(OCc2cccc(OC(F)F)c2)c2nn[nH]c2[nH]1 1857653038 AQVMGLSLXKUIHH-UHFFFAOYSA-N 308.248 1.341 0 1 DDAF CC(C)CCNC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O 213581 JRKSTKLJBIOTNB-HNNXBMFYSA-N 324.446 1.535 0 1 DDAF O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NC1CCCCC1 423018 YSJRERXMXRLZCS-UHFFFAOYSA-N 307.375 1.200 0 3 DDAF CSc1nnc(-c2cnccn2)n1CCCN1CCCC1=O 1332878 CYIXIVBBEOQSNU-UHFFFAOYSA-N 318.406 1.470 0 3 DDAF C[C@H]1CC[C@H]2[C@@]3(C)C[C@@]45C[C@@]12O[C@@]4(O3)[C@@]1(O)CO[C@@H](C1)C5=O 2356325369 OMYJHQHPTYBHRZ-POQVWPQWSA-N 306.358 1.170 0 1 DDAF CC(C)COC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(CC(C)C)C(=O)[C@@H]13)O2 101936554 QJWRTSJSHIQCKG-SZOQZIPDSA-N 307.390 1.624 0 1 DDAF CCOC(=O)N1[C@H]2CC[C@@H]1C[C@@H](NCCNC(=O)NC1CC1)C2 102971234 NJKOCLANXSUZGE-ZSOGYDGISA-N 324.425 1.190 0 1 DDAF O=C(CSc1nc(O)cc(=O)[nH]1)Nc1ccc2c(c1)CCC2 8762808 UDEGUSADZDFQHJ-UHFFFAOYSA-N 317.370 1.695 0 3 DDAF O=C1[C@H]2CC3C[C@H]1CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C2 100078532 FJJHRCLHBNAGQE-XTOKUROSSA-N 324.301 1.158 0 1 DDAF in-vitro CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1nccs1 28637501 TXTFXWYSVSDDLO-SNVBAGLBSA-N 316.404 1.927 0 1 DDAF CC[C@@H](C)[C@@H](N)C(=O)N1CC[C@@H](OC(=O)c2ccccc2)C1 27554927 UVDIAQJYRUQNNE-BPLDGKMQSA-N 304.390 1.818 0 1 DDAF O[C@@]1(CNCC2(Cn3ccnc3)CC2)CCCN2CCCC[C@@H]21 63871467 FJANZMZIUDXNEF-SJLPKXTDSA-N 318.465 1.632 0 1 DDAF NC1=N[C@](CF)(c2cc(N)cnc2F)C[C@@H](C(F)(F)F)O1 218668222 JLHVUZMQJMBDBI-OIBJUYFYSA-N 310.226 1.634 0 1 DDAF CCCCCCNC(=O)n1cc(F)c(=O)n(CC2CC2)c1=O 95586711 WXUQCRYZVDSMBW-UHFFFAOYSA-N 311.357 1.697 0 1 DDAF COc1c2c(cc3c1[C@@]14CCN(C3)[C@@H]1CC=C[C@H]4O)OCO2 238745645 LTHZMFRXWPEHRK-XNJGSVPQSA-N 301.342 1.570 0 1 DDAF CC1(C)O[C@@H]2CN(C(=O)OCc3ccccc3)[C@H](CO)[C@H]2O1 254140699 BAKQOXPWCAOVAA-MGPQQGTHSA-N 307.346 1.520 0 1 DDAF CC(=O)SCCC(=O)N1C(=O)[C@@H]2CCCC[C@H]2[C@H]1C(=O)O 261187219 XUUYKNAQJDUCSK-FOGDFJRCSA-N 313.375 1.285 0 1 DDAF CCN1C[C@@H]2[C@@H](C1)[C@H](OC)CCN2C(=O)c1cc(C)nn1CC 299842299 FSVTWJIQLVSBTI-FVQBIDKESA-N 320.437 1.393 0 1 DDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(C(F)(F)F)cnc2[nH]1 587970420 GYYPZKKAWXSGOJ-KVSKUHBBSA-N 315.207 1.476 0 1 DDAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1nonc1N 963630054 BHTFEAIHYBLPIM-VXJOIVPMSA-N 304.350 1.467 0 1 DDAF Cc1ccn(C[C@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)n1 963505406 APARGEIZOXBMRD-YOEHRIQHSA-N 315.373 1.720 0 1 DDAF O=C1CN(C(=O)COC(=O)Cc2ccccc2)c2ccccc2N1 5128925 OYNURGRZQPPOKE-UHFFFAOYSA-N 324.336 1.758 0 3 DDAF CC(C)[C@@]1(O)[C@@H]2C(=O)O[C@H]1[C@@]13OCCN1C[C@H]1CC[C@@H]2[C@]13C 14960078 WDUVFLGBFJGYSE-AUAZTDMMSA-N 307.390 1.003 0 1 DDAF biogenic,in-vitro COc1cc(CNC(C)=O)ccc1OC[C@@H](O)CNC(C)C 169335404 MUFXCFCTDINLLQ-AWEZNQCLSA-N 310.394 1.069 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc(Br)cc2)C(=O)O1 26573937 NUGZFCAOPMAVCT-NSHDSACASA-N 313.151 1.910 0 1 DDAF Cn1cc(C(N)=O)c(Nc2ccc(CCCO)cc2F)cc1=O 28821878 CGMVLAANVLFRBI-UHFFFAOYSA-N 319.336 1.292 0 1 DDAF CC[C@H](O)[C@H]1C=CC[C@@H]2CC(=O)NCCCCNCCCN21 2356423402 YMALJVLSPODBKM-OAGGEKHMSA-N 309.454 1.036 0 1 DDAF C[C@@H]1CCC=C(CO)[C@H](O)C=C[C@@](C)(O)C=CC(=O)O[C@@H]1C 2356515206 FIUBGCOVROHRBS-GKLJAUDBSA-N 310.390 1.491 0 1 DDAF COC(=O)[C@@H](C)Nc1nc(N2C[C@@H](C)O[C@H](C)C2)ncc1C 82203889 WIXISQZAINHWRF-IJLUTSLNSA-N 308.382 1.372 0 1 DDAF O=C(C1CCOCC1)N1[C@H](CO)[C@@H]2c3ccccc3NC[C@@H]21 95894044 LKIKKWSBSFRHCD-ARFHVFGLSA-N 302.374 1.194 0 1 DDAF O=c1c2c(oc3cc(O)cc(O)c13)[C@@H](O)Oc1cc(O)ccc1-2 96917849 GEMHDCJCWRUUDD-INIZCTEOSA-N 314.249 1.960 0 1 DDAF Fc1ccccc1CN1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1 96090754 GFLURAUSXHWBRW-CVEARBPZSA-N 314.364 1.705 0 1 DDAF NCCCC[C@H](NCc1ccc(-c2cccnc2)cc1)C(N)=O 230470842 KSWNFCZKQDWGEE-KRWDZBQOSA-N 312.417 1.821 0 1 DDAF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@@](CS(C)(=O)=O)(C1CC1)O2 587408008 KHKNNSFCYHTLMX-OAHLLOKOSA-N 309.387 1.736 0 1 DDAF Oc1cccc([C@@H](O)c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 586891106 MVTILPSTLNZSAB-CQSZACIVSA-N 308.301 1.326 0 1 DDAF COCCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl 1772596773 JKHHENDLKYIXQJ-UHFFFAOYSA-N 315.709 1.748 0 1 DDAF Nc1nc(Cl)c2cnn(Cc3ccc4c(c3)OCO4)c2n1 1772586001 KIJSFKWTIJSEIJ-UHFFFAOYSA-N 303.709 1.839 0 1 DDAF O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)cc(O)c2)[C@H]1O 14643756 SRHDEHLQIMAWNV-LSDHHAIUSA-N 304.254 1.186 0 1 DDAF biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)CC(=O)[C@H](C(=O)OCC)C1c1ccco1 100099400 DIPDCJYOIITUED-PBWFPOADSA-N 322.313 1.264 0 1 DDAF O=c1cc(N2CCOCC2)[nH]c(=O)n1-c1cccc(Cl)c1 1655342 JQOJAERMIYJXLC-UHFFFAOYSA-N 307.737 1.016 0 1 DDAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCC3CCCC3)[C@@H]2O)n1 2356301115 VNSJYZAEHGRXPZ-NRKLIOEPSA-N 321.421 1.305 0 1 DDAF COc1ccc(N(CC(=O)O)S(=O)(=O)c2cccnc2)cc1 2928382 FVPLJZLJRUTGQL-UHFFFAOYSA-N 322.342 1.370 0 3 DDAF CC(=O)N[C@H](COCCC1CC1)C(=O)NCc1ccccc1 58564016 BJTNEJSVABZDOP-MRXNPFEDSA-N 304.390 1.624 0 1 DDAF CN(C)S(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 29216356 CJQWRRFBKUKRFN-ZBFHGGJFSA-N 323.462 1.486 0 1 DDAF CN(C)[C@H](CNS(=O)(=O)c1ccc(F)cc1)c1cccnc1 56668380 VLXVKQJXHDBXOC-OAHLLOKOSA-N 323.393 1.802 0 3 DDAF Cc1nc(-c2cnn3c2n[n+]([O-])c2ccc(Cl)cc23)nn1C 26376421 PQKPQPNKPRLRMN-UHFFFAOYSA-N 315.724 1.273 0 1 DDAF COc1ccc([C@@]2(O)COc3cc(O)cc(O)c3C2=O)cc1 2356709057 NEHBSKLUQKTQFS-INIZCTEOSA-N 302.282 1.569 0 1 DDAF Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3N)c2n1 40393158 PEIDZPBLLQLXTN-UHFFFAOYSA-N 307.317 1.694 0 1 DDAF S=c1oc(-c2ccncc2)nn1CNCCN1CCOCC1 45288828 CGGDXLPCTHXRTD-UHFFFAOYSA-N 321.406 1.147 0 1 DDAF CN1CC[C@]2(CN(C[C@H]3CCOC3)C[C@@H]2c2ccccc2)C1=O 299842455 GNODWKICYOOTND-SZVBFZGTSA-N 314.429 1.971 0 1 DDAF O=C(O)[C@@H]1Cc2cc3c(O)nc(O)nc3nc2-c2ccccc21 587560792 KTJDIISDESSHRA-SNVBAGLBSA-N 309.281 1.827 0 1 DDAF CC[C@]1([C@H](N=O)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428131 HTPAFVLSQKHFEQ-HQQWDMGQSA-N 319.313 1.899 0 1 DDAF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c(=N)[nH]c1=N)CC2=O 587472525 JFSZMIFUUOHBGE-CYBMUJFWSA-N 314.345 1.666 0 1 DDAF CCOC(=O)c1ccc2nc([C@@H](N)CCCNC(N)=O)[nH]c2c1 587259226 HUXIIOJXQXECMF-JTQLQIEISA-N 319.365 1.188 0 1 DDAF COC(=O)c1cc([C@H]2NCCc3c(C(=O)O)cccc32)cn1C 963126678 WRSVYKYCAOXXNM-OAHLLOKOSA-N 314.341 1.745 0 1 DDAF Nc1nc2cc(Cl)c(Cl)cc2n1COC(CO)CO 5932804 ZDMJHCIZGHFKRI-UHFFFAOYSA-N 306.149 1.253 0 1 DDAF Cc1ocnc1C(=O)NCc1cccnc1N1CCC[C@H](O)C1 12228170 RXUIALOJCHDYDX-ZDUSSCGKSA-N 316.361 1.269 0 1 DDAF O=C(NCCc1cccc(Cl)c1)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)O 169694014 FMBYMQRKBYIBDA-REWJHTLYSA-N 321.760 1.653 0 1 DDAF C[C@@H](C(=O)Nc1ccccn1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 7991185 ILBALVXWUVXFAY-ZCURGHERSA-N 311.341 1.216 0 1 DDAF CN(CCNC(=O)C1=CN/C(=C\N=O)C=C1)Cc1ccccc1 104029920 DJSXDACQZOGCAA-VBKFSLOCSA-N 312.373 1.886 0 3 DDAF O=C(NCc1ccc(F)c(F)c1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 28864018 UXOFENJWBWZMKU-UMSGYPCISA-N 311.284 1.459 0 1 DDAF CN1C(=O)C(c2nccc3c2[nH]c2ccccc23)C(=O)N(C)C1=O 103022256 NPLOSWHNBPDLRC-UHFFFAOYSA-N 322.324 1.850 0 1 DDAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](O)C=C[C@]2(CO)[C@@H]2CC(C)(C)[C@]21O 2356577450 FBCKZULQEBGDTA-KCOFAAOASA-N 310.390 1.015 0 1 DDAF CC(=O)O[C@@H]1CC[C@H]2N[C@@H]1C[C@@H]2S(=O)(=O)c1ccccc1 26171458 KOARYNWLUMXWBM-TUVASFSCSA-N 309.387 1.285 0 1 DDAF Cc1nc(N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1 64744190 DMMFPXAFVNDPCA-UHFFFAOYSA-N 307.321 1.568 0 1 DDAF in-vitro COc1ccc2oc3c(N4C[C@@H]5C[C@H]4CN5)nc(N)nc3c2c1 73196721 KZYWGRWRICMPMB-IUCAKERBSA-N 311.345 1.517 0 1 DDAF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)COC(C)=O)[C@@H]2[C@H](C)C(=O)C[C@@H]12 13338701 IRSYULSNVRLREI-RUEATPSFSA-N 322.357 1.014 0 1 DDAF biogenic CN1CCN(c2ncnc3c2ncn3Cc2ccccc2)CC1 45352961 JSSGUCJSJQMEEQ-UHFFFAOYSA-N 308.389 1.626 0 1 DDAF in-vivo CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(F)cc2[n+]1[O-] 96911118 VDRSXQBRVOLMCZ-UHFFFAOYSA-N 320.198 1.441 0 1 DDAF C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC1 95583198 QDCKKDJBUXQBNC-SECBINFHSA-N 313.361 1.186 0 1 DDAF N[C@@H](CCC(=O)Nc1ccccc1N1CCCCC1)C(=O)O 473112747 DHMUXGPNTDKPGX-LBPRGKRZSA-N 305.378 1.808 0 1 DDAF CCCc1nn(C)c(C(N)=O)c1NC(=O)/C=C/c1ccco1 299861987 MIAYHYGGYMCROQ-BQYQJAHWSA-N 302.334 1.716 0 1 DDAF CCOC(=O)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCCO2 473248355 NDBQYKYBJSDAAH-GGWOSOGESA-N 317.341 1.707 0 1 DDAF NC(=O)NCCC[C@H](N)c1nc2c(F)cnc(Cl)c2[nH]1 587260535 YQJVJMODHAMIIZ-LURJTMIESA-N 300.725 1.199 0 1 DDAF Oc1nc(O)c2ccc(Cn3cc(Br)cn3)nc2n1 587367096 RZDWPMUGYFAMMZ-UHFFFAOYSA-N 322.122 1.443 0 1 DDAF CN(C)c1nccc(-n2ncc3ccc(Cl)cc3c2=O)n1 587652942 PFINKLOCYHEODZ-UHFFFAOYSA-N 301.737 1.895 0 1 DDAF COc1ccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2c1 586923478 MTDGJXPOFDWQDI-UHFFFAOYSA-N 320.374 1.420 0 1 DDAF COCCNC(=O)CCC1CCN([C@H]2CCSC2)CC1 12430911 NCQAHRRGAVPGKE-AWEZNQCLSA-N 300.468 1.747 0 1 DDAF CNC(=O)c1nn(C)c2c1C[C@@H](NCC1CCCCC1)CC2 14534393 FEDRIXHRLKFUTR-ZDUSSCGKSA-N 304.438 1.807 0 1 DDAF COc1cccc2c1C(=O)[C@@H](C[C@@H]1SC(=O)NC1=O)CO2 169326060 XOKHBQISDHEBOZ-XVKPBYJWSA-N 307.327 1.628 0 1 DDAF CS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(O)cc2)cc1 1857567646 JPLNPWQUEKOSGP-UHFFFAOYSA-N 316.342 1.438 0 1 DDAF O=C(Nc1ccc2c(=O)n(O)c(O)nc2c1)c1cccc(F)c1 1857574901 WHGIDLLTXMFIHI-UHFFFAOYSA-N 315.260 1.731 0 1 DDAF Cc1ccccc1-n1c(=O)cc(NC[C@H]2CCCO2)[nH]c1=O 252625 CKZCWPIAIASRSW-GFCCVEGCSA-N 301.346 1.425 0 3 DDAF CO[C@@]1(C)C(=O)N2[C@@H]1N(C(=O)OCc1ccccc1)CC2(C)C 1631576 OWBIWRLEEMMVHR-SUMWQHHRSA-N 318.373 1.991 0 1 DDAF CC(C)N1C(=O)CC[C@H]1C(=O)N1CCN(c2ccccn2)CC1 3048992 CMPNHXSJNNSVFD-AWEZNQCLSA-N 316.405 1.130 0 3 DDAF Cc1ccc(CCN2C[C@H](C(=O)NCCN(C)C)CC2=O)cc1 4711386 ORHHRQAAGLBFFC-MRXNPFEDSA-N 317.433 1.064 0 3 DDAF CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(NC(=O)c1ccc(O)cc1)C2=O 100465223 LHDRPJWEWZGBQA-SJCJKPOMSA-N 316.357 1.848 0 1 DDAF CC(=O)N(CCCP(=O)(O)O)OCCCc1ccccc1 103301479 VSUHBEMFCFJNRU-UHFFFAOYSA-N 315.306 1.967 0 1 DDAF CN(C)CC(=O)Nc1cccnc1C(=O)Nc1nccs1 28336024 XENWKLLMRMBZCA-UHFFFAOYSA-N 305.363 1.291 0 1 DDAF Nc1cccc(C(=O)N2CC(=O)N3CCc4ccccc4[C@H]3C2)c1 28823664 HQFCQXREAJIDQF-QGZVFWFLSA-N 321.380 1.851 0 1 DDAF CCO/C(O)=C1\C(CC)=N[C@@]2(O)c3ccccc3C(=O)[C@]12O 103521563 IUWNTGBFEDHZRV-XRZYUTHKSA-N 303.314 1.430 0 1 DDAF CCCN1CCN(C(=O)c2cc(=O)c3c(O)cccc3o2)CC1 28638808 SPWNIDBRBXKWMR-UHFFFAOYSA-N 316.357 1.666 0 1 DDAF CC(C)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 40952375 ZYCVLCRDPVVDBP-LSDHHAIUSA-N 309.454 1.657 0 1 DDAF COc1cccc(NS(=O)(=O)c2cccc(C(=N)N)c2)c1 95566226 SQRJPKBFIYGJFV-UHFFFAOYSA-N 305.359 1.780 0 1 DDAF Cc1cccc(NC(=O)c2ccc(N3CCN(C)CC3)nc2)n1 95590728 SIYPZYICMIRYSV-UHFFFAOYSA-N 311.389 1.789 0 1 DDAF Cc1cnc(C(=O)NN2C(=O)CS[C@@H]2c2ccccc2)cn1 653918443 IMMIAAZNLSVHQE-OAHLLOKOSA-N 314.370 1.704 0 1 DDAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cccnc2[nH]1 587231757 PUTXVWAHAOKTNH-RYUDHWBXSA-N 302.378 1.994 0 1 DDAF CCOC(=O)C(=O)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444504 ZSTVNUSYQXSIGO-HWPZZCPQSA-N 304.298 1.334 0 1 DDAF CCOC(=O)[C@H](N=O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587386380 IROYAQCKISIMPN-ZFWWWQNUSA-N 306.318 1.999 0 1 DDAF CC(=O)O[C@H]1CC(C)=C2C=C[C@@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12 15059548 SYTRJRUSWMMZLV-KSFWJCMDSA-N 306.358 1.753 0 1 DDAF endogenous,in-man O=c1cc(CCc2cccc(OC(F)(F)F)c2)[nH][nH]c1=O 205734792 FIDAQQRAMNFEGF-UHFFFAOYSA-N 300.236 1.747 0 1 DDAF O=C(O)CCCOc1ccc2c(c1)C(=O)N(CCCCO)C2=O 29482853 QHMRLPPKLZIRGO-UHFFFAOYSA-N 321.329 1.299 0 1 DDAF Oc1ccc2cc(S[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c1 28825531 IRQMJEGBMKWXHH-BARDWOONSA-N 308.355 1.077 0 1 DDAF O=C1N=c2ccc(NC(=O)c3ccc(Br)o3)cc2=N1 221542506 LSHCLFIUNGJPPT-UHFFFAOYSA-N 320.102 1.667 0 1 DDAF COc1c2c(cc3c1OCO3)[C@]13CCCC[C@H]1N(C2)C[C@@H]3O 85828234 HTQFNEZPLKZFIA-JKIFEVAISA-N 303.358 1.794 0 1 DDAF Cn1cc(CN2CC[C@H]3[C@H]2CC(=O)N3Cc2ccncc2)cn1 96082998 UXVLJKJNVZOJJX-JKSUJKDBSA-N 311.389 1.191 0 1 DDAF COc1cc2c(cc1OC[C@@H](O)CN(C)C)C(=O)[C@@H](C)OC2 96908381 WTGRPMDKLXBYBZ-PWSUYJOCSA-N 309.362 1.098 0 1 DDAF O=C(O)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2 247429604 UEGKCDQDZOUFSN-FOCJUVANSA-N 319.744 1.707 0 1 DDAF COc1cc2c3c(c1)O[C@@](C)([C@H]1CCCNC1=O)[C@@H](C2)C3=O 587440691 PUSWPKLQXNDRDP-PRXAMGSTSA-N 301.342 1.728 0 1 DDAF CC(C)(C)OC(=O)N[C@H]1CCc2cc3c(O)nc(O)nc3nc21 587556186 VLTJVDODPAWFEM-VIFPVBQESA-N 318.333 1.948 0 1 DDAF COc1ccc([S@](=O)c2ccc3nc(N)nc(N)c3c2)cc1 169315060 HRAVPAAWUORHLF-QFIPXVFZSA-N 314.370 1.970 0 1 DDAF CC(=O)CN1C(=O)c2ccccc2N/C1=C/N1CCOCC1 957747924 BPZJMSKSUSTDEH-PTNGSMBKSA-N 301.346 1.274 0 1 DDAF CCCNS(=O)(=O)c1ccc2c(c1)CN[C@H](C(F)F)C2 13687020 TWGLQKUHIUPIRW-LBPRGKRZSA-N 304.362 1.654 0 1 DDAF COc1cccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)c1 169298823 WDXKXEGGFYAZRU-JXFSHQFZSA-N 301.298 1.066 0 1 DDAF COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(C)CC1 2356298584 MIFAVTHFDJIBIL-IKGGRYGDSA-N 323.481 1.191 0 1 DDAF CC(C)(C)CN[C@@H]1CO[C@@H](CNC(=O)c2ccc(F)cc2)[C@@H]1O 2356302166 NKIDGXMOHVKJAG-QLFBSQMISA-N 324.396 1.320 0 1 DDAF CCN(CC)CCN1CC(=O)N(CCc2ccccc2)CC1=O 28476260 VUTOWZNIMZHRSF-UHFFFAOYSA-N 317.433 1.242 0 1 DDAF C[C@@H]1O[C@H](OCCCCCCCCC(=O)O)[C@@H](O)C[C@@H]1O 2356541670 WGGIJTBDSYSSPD-ABHRYQDASA-N 304.383 1.675 0 1 DDAF COC(=O)[C@@H]1C[C@]2(O)C(=O)Nc3c(Cl)cc(Cl)c(c32)N1 73198184 LWUQNUIDRYKCEY-PWCHPLFNSA-N 317.128 1.490 0 1 DDAF Nc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1 34019480 YHYOCBNJVOUOHL-UHFFFAOYSA-N 307.317 1.694 0 1 DDAF NC(=O)c1cccc2c1C(=O)N(CCCN1CCCCC1)C2 143760949 GKALQNMQWUAENE-UHFFFAOYSA-N 301.390 1.617 0 1 DDAF CC(C)CCNC(=O)c1nc([C@H]2CCCCN2)nc(O)c1O 473087608 KVBUWUQGKUGKGO-SNVBAGLBSA-N 308.382 1.478 0 1 DDAF Nc1nccc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c12 587034213 DJLXCPHGDAXAON-UHFFFAOYSA-N 313.386 2.020 0 1 DDAF COc1cc2c3c(c1)O[C@](C(=O)O)(c1cccnc1)[C@@H](C2)C3=O 587435583 HFWYCHYZUKPDGR-YVEFUNNKSA-N 311.293 1.818 0 1 DDAF Cc1cc(Br)c2[nH]c([C@H](O)[C@@H](O)CO)nc2c1 586892504 SXFJNYBKPREBQE-WCBMZHEXSA-N 301.140 1.020 0 1 DDAF Cc1cc(Br)cc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c12 586889778 NAVJCJNCRLXOJI-DTWKUNHWSA-N 315.123 1.113 0 1 DDAF CN1CCC(SC(=S)NC[C@@H]2CCS(=O)(=O)C2)CC1 1857565356 JRODWNWPPCBRAE-JTQLQIEISA-N 322.521 1.123 0 1 DDAF CCNC(=O)c1cc2c(N3CCOC[C@@H]3C)ccnc2n1C 1772640692 SYYSMZCCSNLTHZ-NSHDSACASA-N 302.378 1.548 0 1 DDAF Cc1cn(C2CCN(Cc3cccnc3)CC2)c(=O)nc1O 1772579484 VWWRRWJSUVSUGI-UHFFFAOYSA-N 300.362 1.489 0 1 DDAF CC[C@H](O)Cn1cnc2c(OCc3ccccc3)nc(N)nc21 13651363 UGCFIEDGNQZLMB-LBPRGKRZSA-N 313.361 1.758 0 1 DDAF CCNC(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)n1 167511901 RUCKZGMWIQGZHZ-UHFFFAOYSA-N 312.373 1.384 0 1 DDAF O=C(NCCCc1ccccc1)c1nc2ccccc2c(=O)n1O 203407769 UJCPYABYXFWLGD-UHFFFAOYSA-N 323.352 1.996 0 1 DDAF CCN(CC)CCNC(=O)Cn1cnc2sc(C)cc2c1=O 2927707 LUSWAAOOEMIIJE-UHFFFAOYSA-N 322.434 1.224 0 1 DDAF CN(C)C(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 101983691 KCJKRDUKFUVPDP-LVQVYYBASA-N 316.401 1.783 0 1 DDAF CC[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(C)CC1 20141107 YXBRAKAHIAXUSW-OAHLLOKOSA-N 318.400 1.559 0 3 DDAF O=CNC(=Cc1ccc(O)cc1)C(=Cc1ccc(O)cc1)NC=O 2356486651 ZNRFBLWRWQGBQX-UHFFFAOYSA-N 324.336 1.972 0 1 DDAF C[C@@H]1CCC=C(CO)[C@H](O)C=C[C@](C)(O)C=CC(=O)O[C@@H]1C 2356515208 FIUBGCOVROHRBS-SMKXDYDZSA-N 310.390 1.491 0 1 DDAF O=C1CO[C@@H]2CN(Cc3ccco3)C[C@@H]2N1Cc1cccnc1 2356714973 BIEUMXQQKYVNEY-JKSUJKDBSA-N 313.357 1.286 0 1 DDAF CCCCCC[C@@H]([C@@H](C)O)n1cnc(C(=O)NC[C@H](C)O)c1 34633638 NWOHPQOUERSWTF-GUTXKFCHSA-N 311.426 1.886 0 1 DDAF Cc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)OCCN)co1 82070662 REEORZVELJBSLF-LLVKDONJSA-N 317.345 1.270 0 1 DDAF CC(=O)O[C@H]1[C@@H](O)/C(C)=C/[C@@H](O)C/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]21 238748002 NGHPFEYEWRBDIR-XRQSPZRISA-N 324.373 1.114 0 1 DDAF N[C@@H](CP(=O)(O)O)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586923692 ZJJLJATUZWHQJS-BYPYZUCNSA-N 321.176 1.062 0 1 DDAF COC(=O)[C@]1(C)CN(C)CC[C@@]12NCCc1c(C)ccnc12 963071400 RREIAUJGCIHDPW-IRXDYDNUSA-N 303.406 1.246 0 1 DDAF O=C1NNC2=C(CCC2)[C@@]12c1nc(Cl)cc3c1CCN2C3 963474519 VMHMXOKYRPVSGI-OAHLLOKOSA-N 302.765 1.374 0 1 DDAF O=S1(=O)c2ccccc2Oc2ccc(C3=NCCN3)cc21 13755823 MRSBGZPACZAPMQ-UHFFFAOYSA-N 300.339 1.975 0 1 DDAF O=C(O)[C@@H]1CCCC[C@H]1C(=O)NCc1cn2ccccc2n1 6530599 VROWIWYEWQCMRD-CHWSQXEVSA-N 301.346 1.842 0 3 DDAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2C2=CC(=O)N3CCCC[C@@H]1[C@]23O 2356409703 QCTJLSXIDUEPQZ-VVFKCOPESA-N 305.374 1.461 0 1 DDAF CC(=O)O[C@@H]1C[C@H](C)[C@@H]2COC(=O)[C@]3(C)CC(C)(C)[C@@H]1[C@@]23O 2356528886 MBHVNAKPTPFWNG-ZJALOTPASA-N 310.390 1.914 0 1 DDAF Oc1ccc2c(c1)OC[C@]1(O)c3c(cc4c(c3O)OCO4)O[C@H]21 14648540 KVZNRXOMVOCEBF-CVEARBPZSA-N 316.265 1.540 0 1 DDAF biogenic COC(=O)[C@@H]1Cc2ncn(C(C)C)c2CN1C(=O)C(C)(C)C 15676534 TWMUBOPGHREKSW-LBPRGKRZSA-N 307.394 1.936 0 1 DDAF biogenic COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@H]2c1ccccc1 73388721 OYIFANMTBMLADH-INIZCTEOSA-N 318.398 1.846 0 1 DDAF C=CC1=C(C)/C(=C/C2=C(C)[C@@H](CCC(=O)O)C(=O)N2)NC1=O 238742954 DTMJEYOLCJMABV-HBZGRHIISA-N 302.330 1.387 0 1 DDAF CC(C)CNc1cc(NCCNc2ccnc(N)n2)nc(N)n1 96906118 ZEGJRYLUQCJDGS-UHFFFAOYSA-N 317.401 1.023 0 1 DDAF CN1CCC2=CC[C@@H]3O[C@H](O)c4cc5c(cc4[C@H]3[C@H]21)OCO5 257420233 FUVJDWFLSZRIQX-IEAZIUSSSA-N 301.342 1.923 0 1 DDAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2c(O)nc(O)nc2[nH]1 587040711 AOWQFMPXWILQTO-ZCFIWIBFSA-N 323.378 1.384 0 1 DDAF CCOc1n[nH]c(-c2nc3c[nH]c(=N)[nH]c-3n2)c1Br 586980207 RJXWEHBLKCKUCN-UHFFFAOYSA-N 324.142 1.268 0 1 DDAF CS(=O)(=O)NC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587530095 AWEIHLHICGXCIP-NSHDSACASA-N 309.387 1.448 0 1 DDAF CC[C@@H]1OCCC[C@H]1c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586909468 FBMWHPSWUAHGAW-MFKMUULPSA-N 309.391 1.883 0 1 DDAF NS(=O)(=O)c1ccc(O[P@](=O)(O)c2ccccc2)cc1 1857572662 HADGOFIYAKWMTA-UHFFFAOYSA-N 313.271 1.224 0 1 DDAF N=C(NCCc1ccccc1)NS(=O)(=O)c1cccs1 13116732 DEJJJZBEMWXFHY-UHFFFAOYSA-N 309.416 1.793 0 3 DDAF CC[C@@]1(c2ccccc2OC)C(=O)N(C(=O)OC)N1C(=O)OC 15924602 YRNJONZVJQRSLC-OAHLLOKOSA-N 322.317 1.893 0 3 DDAF C=C(O)C(=O)OC[C@@H]1CCN2CC[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356389925 LFJWMCVWUAPRBO-BFHYXJOUSA-N 309.362 1.574 0 1 DDAF C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)C1 103229776 MQFBYURCQCLGNY-NXEZZACHSA-N 322.386 1.488 0 1 DDAF COC(=O)Nc1nc2cc(C(=O)N[C@@H]3NC=CS3)ccc2[nH]1 100758329 GJCDRBLIOPDYCX-LBPRGKRZSA-N 319.346 1.562 0 1 DDAF COc1cccc(CN[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@H]2O)c1 2356287320 GVBMGUZDEPATPP-BSDSXHPESA-N 314.385 1.458 0 1 DDAF O=C1CNC(c2cccs2)=c2c3c(sc2=N1)CCCC3 100539380 FAUMVSBKXNZEFL-UHFFFAOYSA-N 302.424 1.594 0 3 DDAF OCCc1cn(C[C@@H]2CCCN(Cc3nccs3)C2)nn1 20600950 RRIJKHNYUAPDOY-GFCCVEGCSA-N 307.423 1.182 0 1 DDAF CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)CC1 61907243 APYDHLCCEHDOJZ-CYBMUJFWSA-N 316.401 2.000 0 3 DDAF CC(=CC=CC=C[C@@H](O)c1cnco1)[C@H](O)C(C)(C)C(N)=O 2356656903 OBCMTGWLFRNQNW-OCCSQVGLSA-N 306.362 1.639 0 1 DDAF CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccc(F)cc2)[C@H]1O 2356834755 KELKADMIALCJSG-UUAJXVIYSA-N 324.396 1.110 0 1 DDAF Cc1nc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)co1 71319332 CTUIEUUJFIQJEP-UHFFFAOYSA-N 313.239 1.670 0 1 DDAF CCN(CC)n1c(=O)c(-c2cn[nH]c2)cc2c(C)nc(N)nc21 84688122 XSTNXAHHGBGWCQ-UHFFFAOYSA-N 313.365 1.050 0 1 DDAF CO[C@]1(Cc2ccccc2)NC(=O)[C@](CC(C)C)(OC)NC1=O 199898037 BMACKMSINBGRRE-IRXDYDNUSA-N 320.389 1.207 0 1 DDAF O=C1[C@@H]2CCC[C@@H](O)[C@H]2N=C2c3[nH]c4ccccc4c3CCN12 238781778 OTTKNTKQOGNJAK-YUELXQCFSA-N 309.369 1.842 0 1 DDAF Cc1ccc(N2CC[C@H]3OCC[C@@]3(C(=O)N3CCCC3)C2)nn1 96064835 ISTKPHHQMIIONS-RHSMWYFYSA-N 316.405 1.393 0 1 DDAF Oc1nc(O)c2ccc(-c3scc4c3OCCO4)nc2n1 587563517 IWPNEKKFCBUDQT-UHFFFAOYSA-N 303.299 1.936 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3ncc(C)cc3[nH]2)n(C)c1 586947386 NDKWHVCGWZGTCA-UHFFFAOYSA-N 305.363 1.180 0 1 DDAF Oc1nc(O)c2cc3c(nc2n1)[C@@H](N1CCSCC1)CCC3 587564966 ZMXZREAJBFVHPO-NSHDSACASA-N 318.402 1.862 0 1 DDAF CC(C)(SCc1nc2ccc(-n3cnnn3)cc2[nH]1)C(=O)O 586960029 VAVOGARIWHJDET-UHFFFAOYSA-N 318.362 1.635 0 1 DDAF N=c1[nH]cc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc-2[nH]1 587077232 SEDPJVYITWKRJV-LLVKDONJSA-N 314.736 1.987 0 1 DDAF COC(=O)c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1O 587559478 IWOAJRIZZMUSJO-UHFFFAOYSA-N 313.269 1.595 0 1 DDAF CCCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)cc1 169317320 PDFJIOYMUYVQRK-CQSZACIVSA-N 309.410 1.956 0 1 DDAF COC1=COC(C(=O)O)=C[C@]12c1ccc(O)c3c1CCN2C3=O 963329380 NNHOCTFFOLLKLY-INIZCTEOSA-N 315.281 1.086 0 1 DDAF CN(C)C(=O)Oc1cccc2c1cc(C(=O)N(C)C)c[n+]2C 144152094 AOVYIEMYIRFGEJ-UHFFFAOYSA-N 302.354 1.427 0 1 DDAF COc1cccc(CCN2[C@@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)c1 169291752 ZKOQRCXMSDAJIR-PIYASDGXSA-N 309.409 1.998 0 1 DDAF NS(=O)(=O)c1ccc(Nc2ncc3c(n2)CCCC3=O)cc1 1857744997 LJWVCXMFRNTURZ-UHFFFAOYSA-N 318.358 1.387 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)NC1[C@H]2CC3C[C@@H]1CN3C2 20292 LPLRRKNMWCCELB-BZJXFRBESA-N 321.808 1.753 0 1 DDAF O=C(NC[C@H]1CCCO1)[C@@H]1CCC(=O)N1CCc1ccccc1 220482 GFEUREYOFUZPQG-CVEARBPZSA-N 316.401 1.515 0 3 DDAF Cc1cc(Nc2cc([C@H](C)O)cc([C@H](C)O)c2)nc(N)[n+]1C 26836125 QNQYVCHCPNDLAT-QWRGUYRKSA-O 303.386 1.647 0 1 DDAF CC(=O)O[C@@H]1C[C@H]2C(=O)[C@](C)(O)C[C@@]34[C@H]1CCCN3CCC[C@H]24 2356429419 UBLDSAQWMMWKLD-XOKCEWSPSA-N 321.417 1.523 0 1 DDAF CC(=O)c1cc(C(C)(C)C)cc(NC(=O)c2nnn[nH]2)c1O 27631095 BNFCAPZWPTZBKI-UHFFFAOYSA-N 303.322 1.658 0 1 DDAF CN(C[C@H]1CCOC1)C(C)(C)c1nc2c(C(N)=O)cccc2[nH]1 40933173 VTFZXCNGPJFHHA-LLVKDONJSA-N 316.405 1.865 0 1 DDAF CCCNC(=O)c1oc2c(C(N)=O)c(OC)cc(OC)c2c1C 96933645 PYUMJXBXJVAGIM-UHFFFAOYSA-N 320.345 1.997 0 1 DDAF COc1ccccc1CCN1[C@H]2[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@]1(O)[C@@H]1[C@H]5[C@@H]4[C@@H]21 254132541 PSBBAGWMKGXQRW-HANCSVJESA-N 309.409 1.998 0 1 DDAF O=P(O)(O)C(CCc1c[nH]c2ccccc12)P(=O)(O)O 473137595 XYJYCIVNSPQJSA-UHFFFAOYSA-N 319.190 1.782 0 1 DDAF CNS(=O)(=O)c1ccc(CCc2nc3cccnc3[nH]2)cc1 586947358 WVJSTOQDWRNORI-UHFFFAOYSA-N 316.386 1.651 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H]3C[C@@H](O)[C@@H](C1)N3C)O2 587400585 QUFLLRBOIBDSPK-IWCJZZDYSA-N 302.374 1.509 0 1 DDAF Oc1ccc(C2(c3nc4cnnc(O)c4[nH]3)CCOCC2)cc1 586913896 URSYDLLYIMZZKY-UHFFFAOYSA-N 312.329 1.861 0 1 DDAF CN(C)C(=O)c1ccc2nc(-c3nn(C)c(O)c3F)[nH]c2c1 587155043 IVAPDSRQBVBTIL-UHFFFAOYSA-N 303.297 1.510 0 1 DDAF O=C(/C=C\c1nc2c(O)nc(O)nc2[nH]1)Nc1ccc(F)cc1 587166995 MGXNJDZIAGRYFS-WAYWQWQTSA-N 315.264 1.555 0 1 DDAF Nc1c(Cl)cc(C(=O)N[C@@H]2CN3CCC2CC3)c2[nH]cnc12 5491124 DQYCUWJWSIVSKC-LLVKDONJSA-N 319.796 1.623 0 1 DDAF O=C(O)c1sccc1CCCn1cnc2c1NC=NC[C@@H]2O 13807631 KRPCZGJSDHHRAA-JTQLQIEISA-N 320.374 1.763 0 1 DDAF CN1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1 169352933 ZGXIQNQONGNSAD-UHFFFAOYSA-N 324.384 1.407 0 1 DDAF O=C(c1cncnc1)N1CCC(n2nnc3ncccc32)CC1 201449623 HUDBYFJHAYXFCZ-UHFFFAOYSA-N 309.333 1.094 0 3 DDAF OC[C@H]1O[C@@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@H](O)[C@@H]1O 4475143 FMYZCZNCRILHGQ-GWOFURMSSA-N 319.144 1.024 0 1 DDAF O[C@H]1[C@H](O)CO[C@@H](Oc2ccc(Cc3ccccc3)cc2)[C@@H]1O 28005718 ATUSJIYVKSSHKO-XDNAFOTISA-N 316.353 1.095 0 1 DDAF CO[C@@H]1O[C@]2(OC)C[C@@H]3C=C(C)CC[C@@H]3C(C)(C)[C@@]2(O)[C@@H]1O 2356805044 VDKKKLPUQZAUNP-XHHCVROOSA-N 312.406 1.826 0 1 DDAF COc1ccc(C[C@H]2CN(C(=O)CN(C)C)CC[C@H]2OC)cc1 96111164 SDCNWZAALMNMFZ-DOTOQJQBSA-N 320.433 1.663 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C)C[C@@H]1CCO)O2 587393366 HEEWGIQWAUIRFW-YVEFUNNKSA-N 304.390 1.615 0 1 DDAF C[C@@H](Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)N(C)C 587191607 NFRJPPBINDVUJL-JTQLQIEISA-N 310.423 1.306 0 1 DDAF C[C@H]1C[C@@H](C)C(=O)[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962928962 UYHOEWBHWUOTPT-SOZUMNATSA-N 300.402 1.974 0 1 DDAF Cc1cc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)no1 1772579922 WFVAIXPNICATFZ-NSHDSACASA-N 301.302 1.137 0 1 DDAF CCCNC(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1ccccc1F 2356300786 RNMPJUPDUPMRHP-CABCVRRESA-N 321.396 1.603 0 1 DDAF C[C@H](CCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O 2356345234 MZJGOAYSXTVLMG-USRAEIGSSA-N 316.394 1.840 0 1 DDAF CCCCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(CCCC)C(=O)[C@@H]13)O2 101941470 PVOCUWNFIPNMEB-SZOQZIPDSA-N 307.390 1.912 0 1 DDAF O=S1(=O)c2ccccc2[C@@H](O)c2ccc(C3=NCCN3)cc21 29546874 OTPZNMBIYGBEOX-OAHLLOKOSA-N 314.366 1.264 0 1 DDAF CCOC(=O)c1c[nH]c2cc(C3=NNC(=O)CC3)ccc2c1=O 28253091 HDBDUNBYKSJZLL-UHFFFAOYSA-N 313.313 1.319 0 1 DDAF c1cncc(-c2cnc([C@H]3COCCN3Cc3ncc[nH]3)[nH]2)c1 2356637986 NPLOTAJWVQQUDS-CQSZACIVSA-N 310.361 1.768 0 1 DDAF C[C@H](CO)[C@@H]1CC[C@](CC(=O)c2cc(O)ccc2O)(C(=O)O)O1 2356755550 VOBDLFOMWLMXRY-OELKAKTESA-N 324.329 1.301 0 1 DDAF CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2n1cnc2c(Cl)ncnc21 34465532 QZIMSKBOLKOXSR-GOZTYBTRSA-N 310.741 1.306 0 3 DDAF CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(OC)c1O 36093037 KLVUHGFKRXLSDU-LLVKDONJSA-N 308.378 1.624 0 1 DDAF Cc1cnc(N2C[C@H](C)O[C@H](C)C2)nc1NC[C@@H]1CCCO1 82203162 YITRFZVBBDVHDR-MJBXVCDLSA-N 306.410 1.990 0 1 DDAF CCCCc1nc2nc(N3CCC(O)CC3)ccc2[nH]c1=O 82231610 XWPZIPJRILOGCJ-UHFFFAOYSA-N 302.378 1.622 0 1 DDAF N=C(N)c1ccc(-c2cn(-c3ccc(C(=N)N)cc3)nn2)cc1 45255132 MIPMKGJHGJTPOY-UHFFFAOYSA-N 305.345 1.502 0 1 DDAF CCOCCn1c(N2CCCN(C)CC2)nc2cc(O)ccc21 95618648 JNLXTCQXMDMAOC-UHFFFAOYSA-N 318.421 1.920 0 1 DDAF world CC(=O)N[C@@H](Cc1nc2c(O)ncnc2[nH]1)c1ccc(C)cc1 587216390 ASDJMCGUGPTGNU-LBPRGKRZSA-N 311.345 1.787 0 1 DDAF Cc1cc(C)n(-c2nnc3nnc(Cc4ccccc4)n3n2)n1 1772619412 QVDLLHIBGNBXEL-UHFFFAOYSA-N 306.333 1.308 0 1 DDAF CC(=O)O[C@@H]1CC=C(C)[C@]2(O)[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]12C 13321137 YNIPIBVFVRXGEW-OZTIPCMYSA-N 308.374 1.977 0 1 DDAF biogenic COc1ccccc1C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O 13683147 HGOIASUTUJYIAQ-UHFFFAOYSA-N 324.292 1.400 0 1 DDAF O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)Nc1ccc2c(c1)OCCO2 169689952 CECJSNLAQXUWRR-ZMJPVWNMSA-N 317.297 1.051 0 1 DDAF COC(=O)c1cc(OC)cc2c1C(=O)[C@@H]([C@@H](O)CC(C)=O)CO2 1857585768 HETFBMBGLCLWBK-NEPJUHHUSA-N 322.313 1.013 0 1 DDAF CCCCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)OCC(C)C)[C@@H]3C1=O 101941110 NIFXRUKLZIIAPQ-SZOQZIPDSA-N 307.390 1.768 0 1 DDAF O=C(NC[C@@H]1OC[C@H](NC2CCCC2)[C@@H]1O)Nc1ccccc1 2356713493 KNIKQEAMJDKNBO-JYJNAYRXSA-N 319.405 1.469 0 1 DDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCCC(C)(C)C)[C@H]2O)c1 2356766251 SAOQHYZQBUHABW-QMIVOQANSA-N 309.410 1.243 0 1 DDAF Oc1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2O 14436061 OIDNVHGBTSUBEW-NWANDNLSSA-N 306.270 1.037 0 1 DDAF biogenic COC(=O)[C@H]1Cc2cc(Br)c(OC)c(O)c2CN1 13379826 XQBGNAHXHIIPOB-SECBINFHSA-N 316.151 1.351 0 1 DDAF biogenic COc1ccc2sc(NC(=O)CN3CCCNCC3)nc2c1 73161317 AZEKDTKYSHSXJF-UHFFFAOYSA-N 320.418 1.539 0 1 DDAF CC(=O)Cc1nsc(N2CCN(c3ccccn3)CC2)n1 82052540 UDLFOCXEXGTUEM-UHFFFAOYSA-N 303.391 1.391 0 1 DDAF CCOC(=O)c1c(-c2nc(OC)nc(N(C)C)n2)noc1C 621477881 UREYUMWLIZUTMH-UHFFFAOYSA-N 307.310 1.086 0 1 DDAF O=C1[C@H]2CN(Cc3cccs3)C[C@@H]2CN1CCN1CCCC1 299842897 JVZDVEXXHWNVFX-ZBFHGGJFSA-N 319.474 1.734 0 1 DDAF CCc1c(CC(=O)N[C@H]2CCOC2=O)nc2cccc3c2c1CC3 587210668 DKYPTLHHVVZCMA-HNNXBMFYSA-N 324.380 1.870 0 1 DDAF CC(C)(C)c1ccc2nc(CCOCCOCCN)[nH]c2n1 587246062 JVONPWYQYBXIRE-UHFFFAOYSA-N 306.410 1.790 0 1 DDAF Nc1ccc(-c2ccc3nc(COCC(=O)O)[nH]c3c2)cc1N 587563132 MNAXHFFDWKQPKJ-UHFFFAOYSA-N 312.329 1.996 0 1 DDAF CCOCCOCc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587777797 CMUYXURGLXYWNC-UHFFFAOYSA-N 300.336 1.363 0 1 DDAF N[C@H]1CC[C@@H]1c1nc2cc(I)cnc2[nH]1 587246797 NVMYUSGLNISPEG-BQBZGAKWSA-N 314.130 1.767 0 1 DDAF Nc1cc(F)c(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1N 587137425 ZQGWONMULRGTPD-UHFFFAOYSA-N 321.337 1.181 0 1 DDAF COc1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@H]2C(=O)O)c(OC)c1 169690120 MFNGQGUIVNUSNV-CDGCEXEKSA-N 321.329 1.521 0 1 DDAF CC[C@H](O)CNC(=O)[C@@]1(C)CON=C1c1ccc(Cl)cc1 768563 QMRZMXNIDGYFDT-WFASDCNBSA-N 310.781 1.968 0 1 DDAF CN(C)c1nc(N(C)C)nc(N(C)CN(C)c2ccccc2)n1 1635048 CAMJDWRWEQRBIG-UHFFFAOYSA-N 315.425 1.534 0 1 DDAF COc1ncc(-c2nn(C(C)C)c3ncnc(N)c23)c(OC)n1 8581985 GTXKSDZLEOURPP-UHFFFAOYSA-N 315.337 1.464 0 1 DDAF CCCNC(=O)c1cnc2sc(N3CCCCC3)nn2c1=O 8831233 QPSCNVMBYYHUFT-UHFFFAOYSA-N 321.406 1.281 0 1 DDAF CNCCCCCCCCC(=O)N(CCC(=O)OC)OC 58581516 VSZQKJWYWKNVOZ-UHFFFAOYSA-N 302.415 1.890 0 1 DDAF O=C(/C=C/c1ccc2c(c1)OCO2)N1C[C@@H]2CNC[C@@H](C2)C1 103257430 NTROTANJBJJRIO-CKCWQTHVSA-N 300.358 1.496 0 1 DDAF O=C(O)[C@H]1[C@H]2c3ccccc3[C@H](O)[C@@]1(C(=O)O)c1ccccc12 105027600 FITUJGMJDXXJQY-JTOWHCCKSA-N 310.305 1.902 0 3 DDAF COc1cc(S(C)(=O)=O)ccc1-c1nc2cc[nH]cc-2n1 101207958 TVCVPQXHVKJBQD-UHFFFAOYSA-N 303.343 1.989 0 1 DDAF O=C1NC(=O)[C@H](CS(=O)(=O)c2ccc3ccccc3c2)S1 29214409 HSIPGGUPAGPIRP-LBPRGKRZSA-N 321.379 1.965 0 1 DDAF O=C(NCCc1c[nH]cn1)[C@H]1CCCN(Cc2ccco2)C1 63869909 ZCDSJRFNOCYOMZ-ZDUSSCGKSA-N 302.378 1.574 0 1 DDAF CC1=CCC[C@](C)(O)[C@H](C)OC(=O)CC[C@@](C)(O)C=C[C@H]1O 2356796105 MUWUHHNJVZRDKQ-FSDCSDTHSA-N 312.406 1.858 0 1 DDAF O=C(O)C1=CS[C@@H]2/C(=C\c3cn4c(n3)CSCC4)C(=O)N12 34717633 UAILHDKDBBFHDN-CPWLGJMPSA-N 321.383 1.354 0 1 DDAF C[C@H]1C[C@@H](O)N2CCN(Cc3ccc(Cl)nc3)C2=C1[N+](=O)[O-] 35272120 SJFPJGQQUXJYPK-JOYOIKCWSA-N 324.768 1.657 0 1 DDAF COC(=O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 221446477 XSVWQZHCCCDDNE-UHFFFAOYSA-N 312.329 1.762 0 1 DDAF C/C(=C/C=C/C=C\[C@H](O)c1cnco1)[C@H](O)C(C)(C)C(N)=O 83924553 OBCMTGWLFRNQNW-URXINIBJSA-N 306.362 1.639 0 1 DDAF in-vitro NC(=O)c1cccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)c1 473084999 VEVOHGZHDBARGZ-UHFFFAOYSA-N 308.297 1.731 0 1 DDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cnncc3[nH]2)c1 586934945 BGEDSKXVOQODSI-UHFFFAOYSA-N 306.351 1.035 0 1 DDAF C[C@@H]1CCCCN1C(=O)Cc1ccc2c(O)nc(O)nc2n1 587557479 INYFHBKNRWXDSF-SECBINFHSA-N 302.334 1.380 0 1 DDAF CC(C)[C@@](C)(O)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586885573 BUSFRJNDJYUDPC-CQSZACIVSA-N 311.407 1.677 0 1 DDAF C[S@@](=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587563232 PXUNPIPZBODLKE-OAQYLSRUSA-N 301.327 1.840 0 1 DDAF OCc1nccc(N2CCN(c3ccc4ccccc4n3)CC2)n1 13472153 BEZFVDUZFACHTM-UHFFFAOYSA-N 321.384 1.844 0 1 DDAF N=C(N)c1ccc2[nH]c(C(=O)NCCCCCC(=O)O)cc2c1 13764900 OEAFBNLSNHUBOT-UHFFFAOYSA-N 316.361 1.827 0 1 DDAF CC(=O)[C@]1(C(=O)NC2CCCC2)CC(c2ccccn2)=NO1 203474281 OBMKDVDBERUFBU-INIZCTEOSA-N 301.346 1.593 0 3 DDAF Cc1onc(-c2ccccc2F)c1C(=O)NCCOCCO 2483224 CIIKLZSSIOYBHP-UHFFFAOYSA-N 308.309 1.528 0 1 DDAF COC(=O)[C@@H]1C[C@H]1[C@H](NC(=O)[C@@H]1CCCN1)c1ccccc1 6145276 BXKVQCXMSHLPES-APIJFGDWSA-N 302.374 1.405 0 1 DDAF O=N/C=C1/C=CC(C(=O)NCCCNCc2ccccc2)=CN1 103990887 SBAREGMUAOOQGY-SSZFMOIBSA-N 312.373 1.934 0 3 DDAF NC(=O)[C@H]1Cc2ccccc2N1C(=O)Cc1ccccc1C(=O)O 504108609 YYEBHRDDOOVJGP-OAHLLOKOSA-N 324.336 1.371 0 1 DDAF biogenic CC1=C[C@H]([C@@H]2CCCN3CCC[C@@H]3[C@@]23C=C(C)C(=O)O3)OC1=O 13386835 JFUDKYMIOMYKLN-LUXYFRNMSA-N 317.385 1.974 0 1 DDAF biogenic COc1cc(C[C@]2(O)COc3cc(O)ccc3[C@@H]2O)ccc1O 13481877 JIJQATZAZOPDCS-IRXDYDNUSA-N 318.325 1.506 0 1 DDAF biogenic CC[C@@]1(c2ccc(OC)c(OC)c2)CCN2C(=O)[C@H](O)C[C@@H]21 31898246 BPMXUPJHEBLWAB-VMGRFDJRSA-N 305.374 1.717 0 1 DDAF CO[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1 14643587 ITWRRUUKFUXICF-JKSUJKDBSA-N 318.281 1.840 0 1 DDAF biogenic O=C1C[C@H](OCc2cc(-c3ccccc3)no2)[C@H]2CO[C@@H]1O2 1911577864 JPQJHPYFBLVSSC-ARFHVFGLSA-N 301.298 1.941 0 1 DDAF O=C(O)[C@]12CN(CC3CCC3)C[C@H]1CN(c1cnccn1)C2 91585727 BLAALZJPYLMVLS-BBRMVZONSA-N 302.378 1.100 0 1 DDAF O=C1[C@H]2CN(C3CCOCC3)C[C@@H]2CN1Cc1ccncc1 299843382 QXFAICCBGWHRJT-ZBFHGGJFSA-N 301.390 1.151 0 1 DDAF Cn1nc(-c2nc3cc(Br)cnc3[nH]2)c(F)c1O 587154988 IATCTGQUBPJNSK-UHFFFAOYSA-N 312.102 1.966 0 1 DDAF CCS(=O)(=O)c1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1 586917242 RRIJZQCMLWZHMB-CQSZACIVSA-N 324.402 1.817 0 1 DDAF COc1cc(CNC(C)=O)ccc1OC[C@H](O)CNC(C)C 169335405 MUFXCFCTDINLLQ-CQSZACIVSA-N 310.394 1.069 0 1 DDAF COc1c2c(cc3c1OCO3)[C@@]13C=C[C@H](O)C[C@@H]1N(CC3)C2 968083 VXTCKUJRGBGTEH-NCHVAJSOSA-N 301.342 1.570 0 1 DDAF biogenic CCOC(=O)Cc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1 6822998 YFKKLUOWNJSPNR-NSHDSACASA-N 315.329 1.696 0 1 DDAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCCC(C)(C)C)[C@@H]2O)n1 2356609092 NICACJCICDZOAM-OWYFMNJBSA-N 323.437 1.551 0 1 DDAF O=C1CO[C@H]2CN(Cc3ccccc3)C[C@@H]2N1Cc1cccnc1 2356770263 FWACSQVSPOAPRM-ROUUACIJSA-N 323.396 1.693 0 1 DDAF COc1cc2[nH]c3c(c(=O)c2cc1Cl)CS(=O)(=O)CC3 72112017 FEKJDWKPXZZENU-UHFFFAOYSA-N 313.762 1.661 0 1 DDAF NC(=O)c1ccc(NC[C@@H]2CC(=O)N(C3CCCC3)C2)nc1 32578096 KJKNSAJBCHJWTO-NSHDSACASA-N 302.378 1.384 0 1 DDAF CCOc1ccc(C2=CS(=O)(=O)CCCS2(=O)=O)cc1 33996536 SPHBHGRJLSDSKH-UHFFFAOYSA-N 316.400 1.617 0 1 DDAF CC(=O)O[C@H]1C[C@@H](C)[C@@H]2[C@H](O)OC[C@@]3(C)CC(C)(C)[C@H]1[C@]23O 40404582 QUGYVDURDBEQRB-VZJVBFQISA-N 312.406 1.706 0 1 DDAF CCOC(=O)C[C@H](C)Nc1nc(N2CCOCC2)ncc1C 82202265 CYGQPJZBNGCVAF-LBPRGKRZSA-N 308.382 1.375 0 1 DDAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=CC[C@H]2O)[C@H]2OC(=O)[C@H](C)[C@H]12 238773518 PLVZMXKRJMWMNE-FTCLDUHLSA-N 308.374 1.833 0 1 DDAF CC(=O)N(C)C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CC1 95895622 NJUJOFYQLVUFRS-BBWFWOEESA-N 316.401 1.230 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)c2coc(C)c2[C@@H]2OC(=O)[C@H](C)[C@H]12 257466071 KOUVNGDGNNAPQW-JIKXUDDYSA-N 308.330 1.981 0 1 DDAF endogenous,in-man CN1CCC2=CC[C@@H]3O[C@H](O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 257420232 FUVJDWFLSZRIQX-DXEWXGHRSA-N 301.342 1.923 0 1 DDAF COCCc1cc2cc(NC(=O)c3nccnc3N)ccc2[nH]1 618009408 CRXCKLUGNVXFSQ-UHFFFAOYSA-N 311.345 1.981 0 1 DDAF Cc1oncc1C(=O)N[C@H]1CN(CC2CC2)C[C@H]2CCCO[C@@H]12 299843293 PXCVVVBDYQMIAJ-VNQPRFMTSA-N 319.405 1.602 0 1 DDAF Cc1cncc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c12 587140722 JQSZHNBSZDNENJ-UHFFFAOYSA-N 306.322 1.720 0 1 DDAF C[C@]1(c2nc3cnnc(O)c3[nH]2)C=C(c2ccccc2F)NO1 587156802 QCNPJHGHXNGSRP-OAHLLOKOSA-N 313.292 1.989 0 1 DDAF COc1ccc(OC)c(-c2nc3c(N)ncnc3[nH]2)c1OC 587926129 HUCIINAJSMBYIJ-UHFFFAOYSA-N 301.306 1.628 0 1 DDAF CCOC(=O)[C@@H]1COCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587415083 YNBTYEBCZZLHBD-YVEFUNNKSA-N 319.357 1.881 0 1 DDAF CN(C)S(=O)(=O)c1ccc2nc(-c3csc(O)n3)[nH]c2c1 587018696 LCXQINZDZNEEBU-UHFFFAOYSA-N 324.387 1.642 0 1 DDAF C[C@@H]1C[C@@H](C)[C@]2(NCCc3ccc(C(=O)N(C)C)cc32)C1=O 962928961 UYHOEWBHWUOTPT-SEDUGSJDSA-N 300.402 1.974 0 1 DDAF CC(=O)N1C[C@H]2COCCN2C2(CN(CCC(C)(C)C)C2)C1 2356288407 CWMKTELNVJWGRB-HNNXBMFYSA-N 309.454 1.040 0 1 DDAF CCN1C(=O)c2cccc3c(N)c(S(=O)(=O)O)cc(c23)C1=O 103254201 LAWHBUODSPXKKQ-UHFFFAOYSA-N 320.326 1.285 0 1 DDAF CC(=O)SCCC(=O)N1C(=O)[C@H]2CCCC[C@H]2[C@@H]1C(=O)O 28110174 XUUYKNAQJDUCSK-JFGNBEQYSA-N 313.375 1.285 0 1 DDAF O=C(O)CCC(CCC(=O)O)c1ccc(S(=O)(=O)O)cc1 2356827259 HOTNRZRMYIRTPN-UHFFFAOYSA-N 316.331 1.747 0 1 DDAF CC(=O)O[C@]1(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2C2=C(C)[C@@H](O)C[C@H]21 34316839 AMRIIDXEYHLIOF-RNEPKSMZSA-N 308.374 1.977 0 1 DDAF COc1c(O)cc(O)c2c1O[C@@H](c1ccccc1)[C@H](O)C2=O 238741515 CVICOXSKVBRPGG-KGLIPLIRSA-N 302.282 1.784 0 1 DDAF O=C(c1ccco1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1 96063775 PSQQIIUNHBHQLX-QWHCGFSZSA-N 314.345 1.047 0 1 DDAF COc1ccc2c(c1OC[C@H](O)CN(C)C)CO[C@@H](C)C2=O 96908436 DGYVCCTVFLEWBX-WDEREUQCSA-N 309.362 1.098 0 1 DDAF C[C@H]1C[C@@H](C)C[C@H]2[C@H](O)[C@@H](O)[C@H](C)[C@@](O)(/C=C/C=C/C(=O)O)[C@H]12 238755836 NAXMPIYZDKZMMN-JAIKYFGQSA-N 324.417 1.584 0 1 DDAF CC(=O)O[C@H]1CN(C(=O)/C=C\c2ccccc2)C[C@H]1OC(C)=O 95915052 BLUFKOASZPTGNZ-QGDQWMDISA-N 317.341 1.405 0 1 DDAF biogenic,in-vitro CCc1n[n+](=O)c2ccc(OCCN3CCCCC3)cc2n1O 377817663 PNHLJEWDMMNNDG-UHFFFAOYSA-N 319.385 1.615 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N)nc(O)nc1O)O2 587389810 MJWVZKYOQMQTHU-VIFPVBQESA-N 302.290 1.067 0 1 DDAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1N1C(=O)CCC1=O 587651463 UFKGEJPZAYCVFW-UHFFFAOYSA-N 306.343 1.533 0 1 DDAF CCOC(=O)[C@@H]1COC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455727 PRVKVFMFEJMXOW-BWACUDIHSA-N 318.325 1.391 0 1 DDAF CCOC(=O)[C@H]1COCC[C@]12c1c(N)ccc3c1CCN2C3 962964828 ZXCUTIXYRWKQHS-CXAGYDPISA-N 302.374 1.435 0 1 DDAF c1cc(-c2nn[nH]n2)cc(-c2cn(CCN3CCCC3)cn2)n1 225928096 GGAYQPAKFUJHFR-UHFFFAOYSA-N 310.365 1.221 0 1 DDAF CC[C@]1(c2ccc(OC)c(OC)c2)CCN2C(=O)[C@@H](O)C[C@H]21 5923721 BPMXUPJHEBLWAB-YLQAJVPDSA-N 305.374 1.717 0 1 DDAF CN1CCN(S(=O)(=O)Cc2noc3ccc(F)cc23)CC1 169335020 QRJIIYSJYUIHSF-UHFFFAOYSA-N 313.354 1.044 0 1 DDAF CS(=O)(=O)c1nc(-c2cccnc2OC2CCCCC2)n[nH]1 1857636760 ORXOGESVRSDHRU-UHFFFAOYSA-N 322.390 1.982 0 1 DDAF CN1[C@H]2CC(=O)[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2 2356422597 FHGISTUDLGXLAF-APIJFGDWSA-N 303.358 1.110 0 1 DDAF COc1ccc(CS(=O)(=O)c2cccc[n+]2[O-])cc1OC 3587070 ZYBOBCNEOFHBOD-UHFFFAOYSA-N 309.343 1.311 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccc1O 4163868 XTPZHDATMXWYRC-LMHVJCSRSA-N 312.325 1.138 0 1 DDAF CCn1ncc(C2=NO[C@H](C(=O)NCc3cccnc3)C2)c1C 6802792 GSEWJRFMELZZQH-HNNXBMFYSA-N 313.361 1.416 0 1 DDAF Cn1c(=O)[nH]c2c(cnn2-c2cc(Cl)cc(Cl)c2)c1=N 100854787 YZWSWWMGSFDSOW-UHFFFAOYSA-N 310.144 1.839 0 1 DDAF CN1C[C@H]2CN(C(=O)c3ccc(F)cc3)CCN2C(C)(C)C1 2356303201 NBZKZFDFWJEITH-HNNXBMFYSA-N 305.397 1.676 0 1 DDAF C[C@]1(CO)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C(=O)[C@H]4[C@@H](C[C@@H]12)[C@H]4C3=O 100003447 SHQZTNXEGTUODX-LJXNAMCKSA-N 316.397 1.785 0 1 DDAF biogenic,in-vitro COC(=O)CCn1cc(C(=O)O)c(OCc2ccccc2)n1 26177276 SVHQIHSFTBPIQZ-UHFFFAOYSA-N 304.302 1.723 0 1 DDAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43CO)[C@H]1C[C@@H](O)C2=O 2356533909 DAFZPRAMJKYZNI-FOZAOITCSA-N 320.429 1.822 0 1 DDAF CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@@]2(C)C12CC2 504574950 JEEMXIZVKNXKNM-JLGBXGMVSA-N 322.401 1.565 0 1 DDAF biogenic NS(=O)(=O)c1ccc(N2CCN=C2c2cccc(F)c2)cc1 299834507 YKUSTIQXVZWLMF-UHFFFAOYSA-N 319.361 1.740 0 1 DDAF COc1ccc(CC(=O)N2C[C@H]3COC[C@@]3(CN(C)C)C2)cc1 299843193 OCGFQLZQHBYPTE-MAUKXSAKSA-N 318.417 1.274 0 1 DDAF O=C1c2cccnc2O[C@@H](CN2CCOCC2)CN1CC1CC1 299851854 KRCJUEYOTSVMPR-AWEZNQCLSA-N 317.389 1.027 0 1 DDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)NCCc1ccccc1 587555197 ORYANFGOQDDGRY-UHFFFAOYSA-N 324.340 1.337 0 1 DDAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2c(N)ncnc2[nH]1 587044230 XXFMMPOVRQZRBQ-SSDOTTSWSA-N 306.395 1.555 0 1 DDAF C[C@H](CCc1nc2ccc(-n3cnnn3)cc2[nH]1)CC(=O)O 587962652 IEADXXTXUMLMHE-SECBINFHSA-N 300.322 1.582 0 1 DDAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cnon2)N1 962967600 BMSXBGBILLSKAK-HQJQHLMTSA-N 315.663 1.690 0 1 DDAF CO[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccccc4)n3)CO[C@H]12 5411998 MZPHAXFNTVFIJU-ZJIFWQFVSA-N 313.357 1.737 0 1 DDAF biogenic CN(C)Cc1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1 14979607 QXIWCFSOBHCFPM-UHFFFAOYSA-N 320.324 1.019 0 1 DDAF C/C=C/O[C@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12 17254937 RSCYQPRGEVQBEZ-VWKUOHHASA-N 300.351 1.933 0 1 DDAF COc1ccc(CCC(=O)NCCCNCCCCN)cc1 13763983 XZYBUBZKUTUGGQ-UHFFFAOYSA-N 307.438 1.463 0 1 DDAF COCC(=O)N1CC[C@@H]2COC(=O)N2c2ccc(OC)cc2C1 2356322546 OLWSCJXNHUROHC-GFCCVEGCSA-N 320.345 1.399 0 1 DDAF CS(=O)(=O)N1CCC2(CCCN(c3ccccn3)C2)CC1 3955984 COMHSXIGTROCQT-UHFFFAOYSA-N 309.435 1.724 0 1 DDAF O=C(NCCO)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1 4049186 MHRGQWZNOXMZOI-NVXWUHKLSA-N 310.353 1.887 0 1 DDAF Cc1cnc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cn1 4144693 MEOIQQFSWSCSJZ-DRZSPHRISA-N 305.378 1.883 0 1 DDAF CCn1c2ccccc2c2nnc(N3CCC(C(N)=O)CC3)nc21 6781644 BBASJWFBBOENAQ-UHFFFAOYSA-N 324.388 1.701 0 1 DDAF O=C1CO[C@@H]2CN(Cc3ccccn3)C[C@H]2N1c1ccccc1 2356286245 CUFZYHJHBGLKOZ-IAGOWNOFSA-N 309.369 1.698 0 1 DDAF C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 103229768 GYYSCINPBSJGRR-SECBINFHSA-N 308.359 1.385 0 1 DDAF CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3ccc(F)c(c23)N1C 27437711 YUBWJOULTHLGOB-NHYWBVRUSA-N 319.380 1.801 0 1 DDAF CO[C@@H]1CO[C@H](Oc2cccc3ccc(C)nc23)[C@@H](O)[C@@H]1O 2356404474 OISPVPDLJDWTTA-DMRZNYOFSA-N 305.330 1.015 0 1 DDAF CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)c[n+]1[O-] 29571282 GYTDPDSEJRDDCB-UHFFFAOYSA-N 324.333 1.505 0 1 DDAF CC(=O)O[C@@H](C)c1ccc2occ(-c3nnn[nH]3)c(=O)c2c1 60132254 GYMGASUTLGPZRZ-ZETCQYMHSA-N 300.274 1.597 0 1 DDAF COc1ccccc1CN1CCN(C)C[C@@H]1CC1=NCCN1 29346741 ZFEZKSWJVXATHW-HNNXBMFYSA-N 302.422 1.203 0 1 DDAF CC(=O)O[C@H]1CC(C)=C2C=C[C@@](C)(O)[C@H]2[C@H]2OC(=O)[C@H](C)[C@@H]12 70454309 SYTRJRUSWMMZLV-UWRBHNNFSA-N 306.358 1.753 0 1 DDAF biogenic,in-vitro CC[C@@H](C)Oc1cc(NC(C)=O)c(NC(=N)N)cc1C(=O)OC 40956580 LQWZRBUXUMYMNY-MRVPVSSYSA-N 322.365 1.914 0 1 DDAF CC1(C)OC(=O)C[C@H]1c1nc2nc(Br)c[nH]c-2n1 586907780 WZSZGYWHCKZFDS-YFKPBYRVSA-N 311.139 1.876 0 1 DDAF COC(=O)c1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1OC 586911409 XVHZROJUDZGCBA-SECBINFHSA-N 306.318 1.316 0 1 DDAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587234680 HWJXKBAKNCLRTR-STQMWFEESA-N 313.405 1.164 0 1 DDAF OC[C@H](O)[C@@H](O)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586889794 LNKIFXLRDPLSJJ-DTWKUNHWSA-N 310.659 1.622 0 1 DDAF CC[C@@H](O)CNc1nc(N)nc2ccn(Cc3ccccn3)c12 1772633346 USUFOOWQOGFDRN-GFCCVEGCSA-N 312.377 1.640 0 1 DDAF Cn1cnc2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc21 1772583045 ZPTIKJKXBDOSRZ-INIZCTEOSA-N 312.377 1.231 0 1 DDAF O[C@H](COc1cccc(CN2CCCC2)c1)CN1CCOCC1 11816469 NOFOPXAFEDLPBE-KRWDZBQOSA-N 320.433 1.354 0 1 DDAF COc1cc(NC(=O)C(=O)NC(C)C)ccc1-c1cnco1 13441250 GABPWVCMWBLDTR-UHFFFAOYSA-N 303.318 1.813 0 1 DDAF O=C(CSc1nccc(O)n1)N1CCc2ccccc2C1 18029595 SMXUDIJMNQCSNF-UHFFFAOYSA-N 301.371 1.859 0 3 DDAF O=C(O)c1cn(OCC2CC2)c2cc3c(cc2c1=O)OCO3 169323406 CLLTVXOEHAXGFM-UHFFFAOYSA-N 303.270 1.267 0 1 DDAF O=C(NCc1ccccc1)c1cncc(N2C[C@@H]3C[C@H](C2)N3)c1 1857571622 QQNNXZCVTLITFZ-IYBDPMFKSA-N 308.385 1.562 0 1 DDAF N[C@@H]1CCCN(c2cc(=O)n3nccc3n2Cc2ccccc2)C1 1857763140 XJJQALICKHJIJC-OAHLLOKOSA-N 323.400 1.472 0 1 DDAF CO[C@@H]1CC[C@@H]2[C@@H]3Oc4cc5c(cc4[C@@H]3CO[C@H]2[C@@H]1O)OCO5 2356404942 BLGGVOZTXXPISR-CDRZWSFNSA-N 320.341 1.445 0 1 DDAF CCNC[C@H]1C[C@@H]1CNCCCCNC[C@@H]1C[C@@H]1CNCC 27523114 KHXVWBSQJUHBHS-TVFCKZIOSA-N 310.530 1.437 0 1 DDAF C/C=C/CN1CC[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)C1 58618334 UFOFQVVHLQILDI-XVXNLHAJSA-N 315.461 1.820 0 1 DDAF CNC(=S)n1nc(-c2ccc(Br)cc2)nc1N 26822324 DOWUQLXHQQIMRB-UHFFFAOYSA-N 312.196 1.642 0 1 DDAF Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2C[C@@H]1CCCOC1 71316745 LFMHTVKAPVSJBZ-ZETCQYMHSA-N 316.283 1.752 0 1 DDAF COc1ccc(C2=C(OCCN3CCOCC3)COC2=O)cc1 72173101 VAXZVPBFNWYXRL-UHFFFAOYSA-N 319.357 1.312 0 1 DDAF c1cnc2cc(-c3cn(CCN4CCOCC4)nn3)ccc2n1 73240003 FIRVIJMONKNUBA-UHFFFAOYSA-N 310.361 1.221 0 1 DDAF Oc1nc(O)c2nc(CCc3cc(F)c(F)c(F)c3)[nH]c2n1 587139159 YQAYKODQMGPSQD-UHFFFAOYSA-N 310.235 1.967 0 1 DDAF OC[C@@H](O)[C@@H](O)c1nc2ccc(OCc3ccccc3)cc2[nH]1 586889213 JYTZOUQYCWJIQB-HZPDHXFCSA-N 314.341 1.529 0 1 DDAF COC(=O)c1[nH]c(C)c([C@@]2(C)c3nn(C)cc3CCN2C)c1C 963955954 UAIYDAWTQYPVFM-KRWDZBQOSA-N 316.405 1.903 0 1 DDAF O=C(O)C[C@H]1CC=C[C@H]2c3cc4c(cc3C(=O)N[C@H]21)OCO4 5846598 VVVYVEBZOTYCIR-OLBFVZFUSA-N 301.298 1.662 0 1 DDAF N=c1cc(OCc2ncc(-c3ccccc3)o2)c2nn[nH]c2[nH]1 1857565554 GHBVSNFPUDJYNO-UHFFFAOYSA-N 308.301 1.999 0 1 DDAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCC3CCCC3)[C@H]2O)n1 2356301114 VNSJYZAEHGRXPZ-HMDCTGQHSA-N 321.421 1.305 0 1 DDAF CC(C)n1cc(C(=O)O)c(=O)c2ccc(N3CCNCC3)cc21 103282247 WIQKJIPASVJHGB-UHFFFAOYSA-N 315.373 1.690 0 1 DDAF CC(=O)O[C@@H]1[C@H](C)C[C@@]23[C@@H]4CCCN2CC[C@@H](O)[C@H]3[C@H]1CC4=O 2356818978 DYBYBQZWODCQPW-MBPUGGPPSA-N 321.417 1.379 0 1 DDAF COC1=CC(=O)O[C@@]1(O)[C@H](C)CNc1ccc(C(=O)O)cc1 2356819870 FFZDJCBPACTOIH-PSLIRLAXSA-N 307.302 1.209 0 1 DDAF NC(=O)c1ccc2[nH]c3ncnc(N4CCC[C@H](N)C4)c3c2c1 34052341 LHVGTXVDAWUUEL-JTQLQIEISA-N 310.361 1.138 0 1 DDAF Cc1ccc(O)c(CCNS(=O)(=O)c2ccc(O)cc2)c1 72126149 DJUMOZKOQYBUMU-UHFFFAOYSA-N 307.371 1.927 0 1 DDAF N=c1nc(-c2cc(O[C@H]3CCOC3)c3c(=N)[nH][nH]c3c2)cc[nH]1 1911585692 IYKFWAFWXNTYHO-VIFPVBQESA-N 312.333 1.013 0 1 DDAF COC(=O)C1=C(C(=O)OC)[C@]23C[C@@H]4CC[C@@]2(C(=O)[C@@H]1O3)C4(C)C 195424236 NEDQAWRPFLOHDN-SYAJOKAZSA-N 320.341 1.176 0 1 DDAF O=C(NCc1ccccc1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12 95575059 WBDLQDGJIXPIEG-VQIMIIECSA-N 321.380 1.555 0 1 DDAF CC(C)(C)C(=O)/C=c1/[nH]c(=O)/c(=C/c2cc(F)ccc2F)s1 101720780 ZBVTUGODJKJTRB-FFNMSDODSA-N 323.364 1.939 0 1 DDAF COc1cc2c3c(c1)OC(CC(=O)O)(CC(=O)O)[C@@H](C2)C3=O 587446896 HRADMKWSUHUYDW-VIFPVBQESA-N 306.270 1.131 0 1 DDAF CC(=O)Nc1ccc(O)c(-c2ccc3c(O)nc(O)nc3n2)c1 587555578 QIZHQDUCMYWFGL-UHFFFAOYSA-N 312.285 1.767 0 1 DDAF COC(=O)[C@@H]1SCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587413255 GCEWOUPAYXEFMZ-ZFWWWQNUSA-N 307.371 1.960 0 1 DDAF COC(=O)C1=C[C@]2(CC1)NC[C@H]1CC(=O)N(C)c3cccc2c31 963038671 XTEKRBXAWYBIJH-XIKOKIGWSA-N 312.369 1.828 0 1 DDAF CNC[C@H](O)CN1CCCc2c(Br)cccc2C1 1857581035 GZTVJRFXUYBGTK-LBPRGKRZSA-N 313.239 1.778 0 1 DDAF CCCCOc1nc(=N)[nH]c(C)c1I 1857604550 ZKPZRMVMVOWWTF-UHFFFAOYSA-N 307.135 1.981 0 1 DDAF CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1 1772609028 WARZIEDGZWSWFA-INIZCTEOSA-N 301.394 1.863 0 1 DDAF C[C@@H]1CCc2nn(CC(=O)N3CCC4(CC3)OCCO4)cc2C1 5147964 MEUDRPXBOYUPCA-CYBMUJFWSA-N 319.405 1.373 0 1 DDAF Cc1ccc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)cc1 13571931 WRNZHKUBWSDTRF-SQNSNAQRSA-N 322.364 1.693 0 1 DDAF Nc1nc2c([C@@H](CC(=O)O)C3CCCCC3)c[nH]c2c(=O)[nH]1 13901201 DMTWDBYDDANRES-VIFPVBQESA-N 304.350 1.972 0 1 DDAF Fc1ccc2c(c1)CC[C@@H](CNCCCNC1=NCCCN1)O2 3951844 NBYUCCWAUNRLOX-HNNXBMFYSA-N 320.412 1.438 0 1 DDAF Cn1cc(-c2cc3n(n2)CCC(=O)N3CC(=O)O)c2ccccc21 8610304 YMPBIXQUKDTWMA-UHFFFAOYSA-N 324.340 1.863 0 1 DDAF C[C@]1(c2cccc(NC(=O)c3cccnc3)c2)COCC(N)=N1 113656933 ONXPSTRUSLRMOR-QGZVFWFLSA-N 310.357 1.937 0 1 DDAF N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1=C(O)O 69488234 VMRQQMJJMMDZBK-GFCCVEGCSA-N 301.346 1.945 0 1 DDAF endogenous,in-vitro O[C@@H]1[C@H](NCC2CCCCC2)[C@H]2CO[C@@H](O2)[C@H]1N1CCCCC1 2356812801 BMKCSQQIINWKNW-SFFUCWETSA-N 324.465 1.495 0 1 DDAF CCCCCC[C@@H]([C@H](C)O)n1cnc(C(=O)NC[C@H](C)O)c1 34633640 NWOHPQOUERSWTF-YDHLFZDLSA-N 311.426 1.886 0 1 DDAF CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(F)cc23)C1 73159729 RHGPTXLNKUBOCV-SECBINFHSA-N 301.325 1.895 0 1 DDAF NCCOC(=O)CNC(=O)c1csc(-c2ccccc2)n1 82072050 WDUFMHDVEGZJCE-UHFFFAOYSA-N 305.359 1.042 0 1 DDAF CC(=O)O[C@H]1CC[C@H]2[C@@H](C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@]12CO 238769791 IWTXCTDBLKIPGN-XVRFGDJJSA-N 310.390 1.914 0 1 DDAF Cn1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)CC2 96169942 GDMKKRJGHYVUND-MRXNPFEDSA-N 310.401 1.666 0 1 DDAF O=c1[nH]c2ccccc2nc1-c1nnnn1Cc1ccccc1 95570119 DPYILSCNHSBXBX-UHFFFAOYSA-N 304.313 1.625 0 1 DDAF N=c1[nH]cc(-c2nc(N3CCOCC3)c3cccn3n2)s1 474603998 DHRVNMSBGWZKGS-UHFFFAOYSA-N 302.363 1.102 0 1 DDAF CN(C)c1ncccc1-c1nc2cc(S(N)(=O)=O)ccc2[nH]1 587195889 NCSYMCDOPDJLNK-UHFFFAOYSA-N 317.374 1.338 0 1 DDAF COC(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)s1 587563540 JBMXHXUADYDNKD-UHFFFAOYSA-N 303.299 1.951 0 1 DDAF CN(C)S(=O)(=O)c1ccc(-c2nc3ncc(F)cc3[nH]2)o1 586931556 YJQZNXZYJXBPFR-UHFFFAOYSA-N 310.310 1.607 0 1 DDAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2c[nH]c(=N)[nH]c-2n1 586917297 SDHVVKCBJRMABM-PIGZYNQJSA-N 323.356 1.933 0 1 DDAF Cc1ccnc2c1CCN[C@@]21C=NN(CC(=O)O)c2ccccc21 963067891 ATGAUXKLFYOANY-GOSISDBHSA-N 322.368 1.670 0 1 DDAF CC(=O)OC[C@@H]1O[C@@H](Sc2ccccn2)C=C[C@@H]1OC(C)=O 5498750 WEJNVQBVBINUNA-YDHLFZDLSA-N 323.370 1.950 0 1 DDAF CCCC(=O)OCSc1ccccc1C(=O)NCC(=O)NC 1857604440 YVPZSVHDQHOXIM-UHFFFAOYSA-N 324.402 1.555 0 1 DDAF Cc1nc(NC(=O)CSc2nc(N)cc(N)n2)sc1C 4128066 MSJMCJQUBKZOQZ-UHFFFAOYSA-N 310.408 1.445 0 3 DDAF CC(=O)c1ccccc1NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 7991422 KRSGOHOGXBDPAJ-XJFOESAGSA-N 303.314 1.706 0 1 DDAF O[C@@H]1[C@@H](NCC2CCCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1 2356296273 LBFBYZLLIJJZRO-JKJDWNRSSA-N 307.394 1.079 0 1 DDAF CNC(=O)[C@H](c1ccccc1)N1CCC[C@@H]1C(=O)NCC(C)C 2356298898 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42922569 RUBRTDOLPIMMLJ-MRVPVSSYSA-N 318.263 1.262 0 1 DDAF CC(=O)O[C@@H]1C[C@H]2C[C@H](O)[C@@H]([C@H](O)c3ccccc3)[C@@H]1N2C 238738980 QTPGJJLBUUBVKK-RNGXCGTMSA-N 305.374 1.105 0 1 DDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](O)CO)N1 587836021 ZEFREFHGYJAAQE-TXMMPKFLSA-N 318.186 1.691 0 1 DDAF COC(=O)CC1(CC(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587400321 QNJPFUOHMIOXKI-UHFFFAOYSA-N 321.329 1.407 0 1 DDAF C[C@]1(n2ncc3ccc(Cl)cc3c2=O)CCS(=O)(=O)C1 587654488 JZEGREGVJOVZNA-ZDUSSCGKSA-N 312.778 1.584 0 1 DDAF Cc1c2c(nn1C)[C@@](C)(CCc1ccco1)N[C@H](C(=O)O)C2 962708548 JANMQHGJQMSMRP-XJKSGUPXSA-N 303.362 1.768 0 1 DDAF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)C[C@H](OC(C)=O)[C@H]3O)C[C@@H]12 15055948 AJKMNMVLUJMHML-LAWJPMAJSA-N 306.358 1.897 0 1 DDAF biogenic N=c1ncc2cc(NS(=O)(=O)c3cccs3)ccc2[nH]1 1857572994 FUHMQIGBICZHPO-UHFFFAOYSA-N 306.372 1.905 0 1 DDAF COC(=O)[C@H]1[C@@H](OC(=O)c2cccc(O)c2)C[C@@H]2CC[C@@H]1N2C 100390150 IQXBUEUAOWARGT-CYUUQNCZSA-N 319.357 1.573 0 1 DDAF 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COC1=C2OC(=O)c3c(O)cc(C(C)C)c(c32)C(=O)[C@]1(C)O 28973153 JYUFSZQBCUGFJN-INIZCTEOSA-N 304.298 1.948 0 1 DDAF CC(C)=CCc1cccc2[nH]cc(C[C@@H]3NC(=O)[C@H](O)[C@@H]3O)c12 2356473773 PKZBNSLGSUGKQT-USXIJHARSA-N 314.385 1.439 0 1 DDAF COCCn1c(=O)c(NCCC(C)C)c2n(c1=O)[C@@H](C)CN2 82211981 KGQSKWMFAMVGHC-NSHDSACASA-N 310.398 1.101 0 1 DDAF CC(=O)Nc1nc(C)c(-c2cnc(S(C)(=O)=O)o2)s1 95561285 OFOXQNICEHYXRI-UHFFFAOYSA-N 301.349 1.468 0 1 DDAF CC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CC1CC1 95894504 UKUOOPJHBIFQIE-RYRKJORJSA-N 314.385 1.509 0 1 DDAF O=C1C[C@@H](CN2CCN(Cc3ccccc3F)CC2)CCN1 618016149 HSPHOPNLLREYAA-AWEZNQCLSA-N 305.397 1.470 0 1 DDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc3c(cc2[nH]1)OCO3 587256287 DODVCFPLRVXKJC-SECBINFHSA-N 319.361 1.893 0 1 DDAF COC(=O)[C@H]1COC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455493 NRZARTKMWODFON-GLKRBJQHSA-N 304.298 1.001 0 1 DDAF CN(C)CCOc1ccc2nc(-c3nn(C)c(O)c3F)[nH]c2c1 587156002 QDUOHGBLKAVBNI-UHFFFAOYSA-N 319.340 1.749 0 1 DDAF 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KOARYNWLUMXWBM-XGUBFFRZSA-N 309.387 1.285 0 1 DDAF Cc1ccc(N2CCN(CCNC(=O)c3ccncc3)CC2)cc1 28466886 BZLVNPXJXDKEFL-UHFFFAOYSA-N 324.428 1.942 0 1 DDAF Nc1c(C(=O)NC2CC2)nnc2c(-c3ncccn3)c(F)ccc12 66252463 PFWJGELUMKPKOA-UHFFFAOYSA-N 324.319 1.700 0 1 DDAF NCc1noc(-c2c3ccccc3nn2Cc2ccccn2)n1 117047170 LYBMATNLYNTFCZ-UHFFFAOYSA-N 306.329 1.988 0 1 DDAF COc1cc(O)cc2c1C(=O)O[C@H](C)C[C@H](O)[C@H](O)CCCC2 2356803242 WWEJSODFEKPGPJ-HONMWMINSA-N 324.373 1.784 0 1 DDAF O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1c(O)ccc(O)c13 64417143 OKGUGNHKQJGQIN-AHIWAGSCSA-N 301.342 1.492 0 1 DDAF CC[C@@H](O)[C@H]1CC=C[C@@H]2CC(=O)NCCCNCCCCN21 238772766 VCOSELLDCZPJEJ-BZUAXINKSA-N 309.454 1.036 0 1 DDAF CNC[C@@H]1Oc2ccc(NC(C)=O)cc2CC(=O)N(C)C[C@@H]1C 95661109 QQFDZBLIANAUIC-ZBEGNZNMSA-N 319.405 1.262 0 1 DDAF CCOC(=O)/C=C1\[C@H]2C=C(C)C[C@]1(N)Cc1cc(=O)[nH]cc12 95914321 SXZBTHOGCSTQFS-GLRZWOTMSA-N 300.358 1.552 0 1 DDAF biogenic,in-vitro CCS(=O)(=O)c1ccccc1-c1nc2ccnc(N)c2[nH]1 586922896 VEFODLLKFFGPTF-UHFFFAOYSA-N 302.359 2.001 0 1 DDAF Nc1cnccc1C(=O)n1ncc2ccc(Cl)cc2c1=O 587652040 JYPFEOIYQXENDI-UHFFFAOYSA-N 300.705 1.716 0 1 DDAF Cc1cc2c(cc1O)[C@H](C(=O)C(F)(F)F)N[C@H](C(=O)O)C2 963513134 YXWCUNDUWLCYMS-WCBMZHEXSA-N 303.236 1.472 0 1 DDAF CCn1nnc(C)c1[C@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963524214 JTXLMCSMRGFUTA-FZMZJTMJSA-N 316.361 1.309 0 1 DDAF O=C1O[C@@]2(CCNC2)CN1c1ccc(N2CCOCC2)c(F)c1 1772656917 IBKQPSZGSSHDAA-MRXNPFEDSA-N 321.352 1.351 0 1 DDAF CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(O)[C@@H]2OC(=O)[C@H](C)[C@@H]12 13338273 QFIKHFIONONHSR-MRXFCJPXSA-N 320.341 1.076 0 1 DDAF biogenic COC1=C(OC)/C(=C/Cn2cc(-c3ccccc3)nn2)OC1=O 169327684 VASIXVIBUZAQBT-JYRVWZFOSA-N 313.313 1.890 0 1 DDAF CCC(=O)NCc1ccc(OC[C@H](O)CNC(C)C)c(OC)c1 169335431 UBZISNIXWVRQPU-CQSZACIVSA-N 324.421 1.459 0 1 DDAF COc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C 169335516 JJNHNMLEHXFCJE-UHFFFAOYSA-N 302.309 1.382 0 1 DDAF C[C@H](NC(C)(C)CN(C)C(=O)C1(C(N)=O)CC1)c1ccccc1 1857644969 IJZYLZBWNRMWRV-ZDUSSCGKSA-N 317.433 1.840 0 1 DDAF CCc1nnc(NC(=O)CCC(=O)NC[C@@H]2CCCO2)s1 4295807 WWQLXUIBNHDZDZ-VIFPVBQESA-N 312.395 1.114 0 3 DDAF COc1ccc(Cc2c(O)nc(SC)n(C(C)=O)c2=O)cc1 8628134 PGLKONWNIHMMJT-UHFFFAOYSA-N 320.370 1.930 0 1 DDAF CCCn1c(=O)c2[nH]c(N3CCCCC3)nc2n(CCC)c1=O 29553056 WOPQNXWWFKTQJA-UHFFFAOYSA-N 319.409 1.697 0 1 DDAF CNC(=O)Cn1c2c(c3cc(Cl)ccc31)CN(C(C)=O)CC2 103255657 LIMMNLAITNBHSM-UHFFFAOYSA-N 319.792 1.945 0 1 DDAF O=C(CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccn1 104296347 UHGLPQCRVSPWKI-BAESOJJISA-N 311.341 1.217 0 1 DDAF COC(=O)c1c[nH]n2c(=O)c(Cc3ccc(F)cc3)c(C)nc12 104206616 PWPKDZSHXXMTBY-UHFFFAOYSA-N 315.304 1.848 0 3 DDAF O=C(C[C@@]1(O)C(=O)Nc2ccc(O)cc21)c1ccc(F)cc1 103256318 GJRQOPHRCJVMOA-INIZCTEOSA-N 301.273 1.944 0 1 DDAF O=C(O)CCC[C@H](NC(=O)CCCc1ccccc1)C(=O)O 59139461 ASVSUETZEQANKT-ZDUSSCGKSA-N 307.346 1.834 0 1 DDAF COc1cc([C@H](O)CCCCCC[C@@H](C)O)oc(=O)c1CO 2356632592 PBHUUYOELXANAU-DGCLKSJQSA-N 314.378 1.896 0 1 DDAF CSCC[C@H](CO)NC(=O)CCc1ccc2c(c1)CCO2 2356761964 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1.379 0 1 DDAF C[C@](O)(CC(=O)O)CC(=O)O[C@H]1C(=O)CC[C@@H]1c1ccccc1 2356790617 FUCOOJWXCMDPMC-JLZZUVOBSA-N 320.341 1.661 0 1 DDAF C[C@@H]1Oc2cc3c(=O)c(C(=O)O)c[nH]c3nc2N2CCC[C@@H]12 36471620 CJIWSUYYGBWWDA-XVKPBYJWSA-N 301.302 1.371 0 1 DDAF CO[C@@H]1C=CC2=CC(=O)N3CCc4cc5c(cc4[C@]23C1)OCO5 15203857 RNCIERMYMLFYAO-ACJLOTCBSA-N 311.337 1.910 0 1 DDAF biogenic CC(C)(C)COc1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1 43195426 FWHYJTLHEDHRHV-UHFFFAOYSA-N 314.349 1.566 0 1 DDAF NC(=O)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)nn2)cc1 473082357 HISKPJSLOVYBQU-UHFFFAOYSA-N 308.297 1.731 0 1 DDAF CC(C)(CO)[C@@H](O)c1nc2c(F)cnc(Br)c2[nH]1 586901570 SNBAQMPCBOBHGO-QMMMGPOBSA-N 318.146 1.911 0 1 DDAF C[C@@H]1C[C@H]2OC(=O)[C@H](CN(C)C)[C@H]2[C@H](O)[C@]2(C)C(=O)CC[C@@H]12 169322500 QDVNUCQOUKYEBI-FFOUVBDYSA-N 309.406 1.092 0 1 DDAF CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 169341413 NXJPPUHGGHXXJJ-SSTWWWIQSA-N 313.397 1.978 0 1 DDAF CC[C@@H](C)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)O 1997858 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CC(C)[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O 49070632 GMKDWVDJKZNUSY-GJZGRUSLSA-N 315.373 1.489 0 1 DDAF NCCOCc1nc2c(Cl)c(Br)cnc2[nH]1 587244445 FNWMGUOANDKAQF-UHFFFAOYSA-N 305.563 1.849 0 1 DDAF COc1cccc(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)c1 587930782 KIGBJVIOPLNQOS-UHFFFAOYSA-N 317.370 1.810 0 1 DDAF Cc1nnc(SCC(=O)N(C)Cc2ccccc2)nc1O 18203649 IHSCXOSJDJCONP-UHFFFAOYSA-N 304.375 1.636 0 3 DDAF Nc1ccc(/C=C/C(=O)N2CC(OCc3ccncc3)C2)cn1 169707526 SXSVFNIDZQSXDO-DUXPYHPUSA-N 310.357 1.500 0 1 DDAF CN1C(=O)N(C)[C@H](N2CCCC2)c2c1nc1ccccn1c2=O 1634559 SCYIJMFOQXBCKC-CQSZACIVSA-N 313.361 1.291 0 1 DDAF Cn1c(=O)cc(NNc2ccc(Br)cc2)[nH]c1=O 1646778 OUHPTPPFKGQXKQ-UHFFFAOYSA-N 311.139 1.275 0 1 DDAF c1cc(-c2cnc([C@H]3COCCN3C3CCNCC3)[nH]2)ccn1 2356301848 GUDAEARRYLNCOD-MRXNPFEDSA-N 313.405 1.597 0 1 DDAF N[C@@H](Cc1c[nH]cn1)C(=O)Cc1cccc(Br)c1 26248653 SEHYOJALTPGRKI-LBPRGKRZSA-N 308.179 1.854 0 1 DDAF CC(=O)O[C@@H](C=C1C=CC(=O)O1)COC(=O)c1ccccc1 2356451458 GRILELGQNUBIAJ-AWEZNQCLSA-N 302.282 1.772 0 1 DDAF CC(=O)O[C@@H](C=C(C)C[C@@H]1C=C(C)C(=O)O1)CC1=CC(=O)OC1 2356454819 YTQNOKOAXNFOOQ-CABCVRRESA-N 320.341 2.000 0 1 DDAF C[C@@H]1C(=O)[C@@]23CCN4CC[C@H]1[C@@](O)([C@H](C)Nc1ccccc12)[C@H]43 2356462565 XJXBQYLDUJJOBY-MQMVXBSLSA-N 312.413 1.783 0 1 DDAF CC[C@H]1c2cc(OC)c(OC)cc2CCN1S(N)(=O)=O 49111839 ZUCPDEDAEDZYCF-NSHDSACASA-N 300.380 1.217 0 1 DDAF CCNC[C@H]1[C@H]2C=C[C@@H]3N([C@H]2[C@H](C)c2ccc(C=O)cc2)[C@@]31O 85547827 IFAZLNOCZCRQAO-LUFVKHHASA-N 312.413 1.769 0 1 DDAF biogenic,in-vitro NC(=O)c1cc[n+](COCN2C=C/C(=C/N=O)C(F)=C2)cc1 141691787 HAEPWQSEVSLQIZ-GHXNOFRVSA-O 305.289 1.295 0 1 DDAF C[C@]12C=C[C@@H]([C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)[C@@](C)(O)C2=O 263590552 VBQRHVGJRWOHMT-YOCBEXAOSA-N 311.337 1.318 0 3 DDAF CN1CCN(CC2CC2)C(=O)c2cnc(N3CCCC3)nc21 299849387 CJMMXLSNXSSABG-UHFFFAOYSA-N 301.394 1.379 0 1 DDAF NC(=O)c1cccc(-c2cn(-c3cccc(C(=O)O)c3)nn2)c1 473084958 UYUDGWUCNRAQFU-UHFFFAOYSA-N 308.297 1.731 0 1 DDAF CCOC(=O)[C@H]1CNCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587401553 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biogenic Cc1ccccc1OCCn1nc(N2CCNCC2)ccc1=O 45285401 XNGPDFMYCMLXRF-UHFFFAOYSA-N 314.389 1.040 0 1 DDAF O=C(NC[C@@H]1N[C@@H](CO)[C@H]1c1ccccc1)c1ccccc1F 95895987 QSYXNOBPTNDWJS-ULQDDVLXSA-N 314.360 1.672 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CC[C@H]1C2 261515677 DTTGUKXBOVDIES-TVQRCGJNSA-N 309.797 1.755 0 1 DDAF NNc1cccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)n1 587653603 YXLPDBTZZMBYGA-UHFFFAOYSA-N 315.720 1.419 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(F)cnc2[nH]1 587202091 BVVMDYUBLNVYFT-SNVBAGLBSA-N 307.329 1.176 0 1 DDAF CNC(=O)[C@H]1C[C@H]1c1nc2c(F)cnc(Br)c2[nH]1 587236777 ZJQLIVGUPPJPAS-UHNVWZDZSA-N 313.130 1.709 0 1 DDAF CCOC(=O)[C@H]1CN(C)CC[C@@]12NCCc1ccc(O)cc12 963329619 PSQVFAQIBRLIMF-WBVHZDCISA-N 304.390 1.248 0 1 DDAF CC(C)(C)OC(=O)NCCCc1c(O)nc(O)nc1C(=O)O 1772581455 GIIYNVYPTGTDPX-UHFFFAOYSA-N 313.310 1.043 0 1 DDAF Cc1ccc(/C=C2\NC(=S)N(CN3CCOCC3)C2=O)cc1 5841039 SXHPRVLCMCXSHD-UVTDQMKNSA-N 317.414 1.342 0 1 DDAF Nc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1I 13491724 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0 1 DDAF CN1C[C@@H]2[C@H](C1)CN1C(c3nc4cc(F)c(F)cc4[nH]3)=NC[C@@H]21 73220958 IBJKKHOFARDMHD-NUPCCRGMSA-N 317.343 1.463 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3C2=C1C 15057731 FFGLZQUYRFNCIG-NJHOPRLTSA-N 308.374 1.977 0 1 DDAF biogenic COc1ccc(-c2cc3n(n2)CCN(CCCO)C3=O)cc1 71295153 RRQNJHQGLUKLFX-UHFFFAOYSA-N 301.346 1.397 0 1 DDAF CC(C)Cc1nc2nc(N3CCC[C@@H]3CO)ccc2[nH]c1=O 82232168 PGNAPAFXZHSFJQ-LLVKDONJSA-N 302.378 1.478 0 1 DDAF Cc1cc(F)ccc1C(=O)N1C[C@@H]2COC[C@]2(CN(C)C)C1 96110948 WXRVCIVYIUFMBM-DYVFJYSZSA-N 306.381 1.784 0 1 DDAF NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1OCC21CC1 149322254 GQFYFTNDSLXGAN-KRWDZBQOSA-N 308.341 1.856 0 1 DDAF O=C(c1cocn1)N1C[C@H]2OCCN(Cc3ccco3)C[C@@H]2C1 299842079 CQLYTXSZBOPHQA-IUODEOHRSA-N 317.345 1.241 0 1 DDAF CCCc1c(O)ccc2c1O[C@@](C)([C@@](C)(O)C(=O)OC)CC2=O 587476338 BRRDTGUWELEUBQ-SJORKVTESA-N 322.357 1.993 0 1 DDAF COc1cc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2cn1 586929529 DZBQHZCTKKNAHU-UHFFFAOYSA-N 318.358 1.422 0 1 DDAF CCOC(=O)[C@H]1CCOC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587410910 HFAVLEQKENDBHU-PXAZEXFGSA-N 319.357 1.881 0 1 DDAF CN1CCc2cn(C)nc2[C@]12CCCC[C@@H]2Cn1cncn1 963956620 ZFSMTPYBBZRHTO-GDBMZVCRSA-N 300.410 1.585 0 1 DDAF CC(C)Cc1nc(=O)c2nnn(Cc3ccccc3F)c2[nH]1 5059082 OKDCOZMECGUHGF-UHFFFAOYSA-N 301.325 1.901 0 1 DDAF O=C1[C@@H]2[C@H](C(=O)N1c1ccc3c(c1)OCO3)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12 13154748 YYWXQLYAGFRUQP-PJCOKBIESA-N 309.321 1.973 0 1 DDAF CC(C)[C@@H](c1nnnn1CCc1ccccc1)N1CCOCC1 19446031 FOQJIOJRGIQLFL-INIZCTEOSA-N 315.421 1.945 0 3 DDAF NCC1(COc2ccc(C(F)(F)F)cc2)C[C@@H](O)[C@H](O)C1 2356318494 UTWXKEIQRGZFMS-VXGBXAGGSA-N 305.296 1.545 0 1 DDAF CCN1CCC[C@H]1CNC(=O)c1cc(OC)cc(O)c1OC 64446904 GCJKEKZCWSLFAI-NSHDSACASA-N 308.378 1.624 0 1 DDAF COc1ccc(-c2nc(C3=NNC(=O)CC3)cn2C)cc1OC 26578625 KHHMATZXFHVJJK-UHFFFAOYSA-N 314.345 1.718 0 1 DDAF CCOC(=O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 28342518 DGDBPTLBLXFTEQ-UHFFFAOYSA-N 320.330 1.292 0 1 DDAF CC(=O)NC[C@H]1CC(c2ccc(-n3cccn3)c(F)c2)=NO1 26820881 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13820272 MOXFACZZKFTOIR-INMHGKMJSA-N 320.458 1.887 0 1 DDAF CC[C@@H](C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 13864504 FVIRYFZLVHOASU-LBPRGKRZSA-N 309.362 1.720 0 1 DDAF Cc1cc(NC(=O)Cn2cc(-c3ccc(C=O)cc3)nn2)no1 169326768 BXWWTTSSIBMNNE-UHFFFAOYSA-N 311.301 1.693 0 1 DDAF CNC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 100645061 AGRUAOWCMFFFHK-APIJFGDWSA-N 302.374 1.441 0 1 DDAF C[C@H](C(=O)c1ccc(NS(C)(=O)=O)cc1)n1cc[n+](C)c1 26386095 TXKAUDCBJBTELZ-LLVKDONJSA-O 308.383 1.128 0 1 DDAF COC1=CC(=O)O[C@]1(O)[C@H](C)CNc1ccc(C(=O)O)cc1 2356819871 FFZDJCBPACTOIH-RFAUZJTJSA-N 307.302 1.209 0 1 DDAF Cc1cnc(N2CCN(C)CC2)nc1NCCc1ccccn1 82202122 RYQJUYFMIHCZBY-UHFFFAOYSA-N 312.421 1.586 0 1 DDAF C[C@H]1OC[C@H]2[C@@H]3Nc4ccccc4[C@@]34CCN3C[C@@H]1[C@@H]2C[C@]34O 238763239 BDVLWZCZMDYYQE-RLLFADLLSA-N 312.413 1.797 0 1 DDAF CCS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]3C(=O)NC)[nH]c2c1 587234172 CTGFDMVFCOZFCV-NXEZZACHSA-N 307.375 1.206 0 1 DDAF COC(=O)c1cc(-c2ccc3c(O)nc(O)nc3n2)c(C)o1 587560698 ITWOOGBLRGMURO-UHFFFAOYSA-N 301.258 1.791 0 1 DDAF NC(=O)NN=C1CC[C@@H](OCc2ccccc2)C[C@@H]1CC(=O)O 5464988 FXTAMIBWOKATPF-CHWSQXEVSA-N 319.361 1.871 0 3 DDAF COC(=O)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1 13861271 UMHCDJPSWVFZOX-INIZCTEOSA-N 313.353 1.878 0 1 DDAF COC(=O)c1cc(Br)c(=O)n(-c2ccccn2)c1 552528 SIDPVXCFCSLEKA-UHFFFAOYSA-N 309.119 1.782 0 3 DDAF Cn1c(-c2ccco2)nn([C@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S 974367 JFYUOYIRFCTBPK-JWYUURKGSA-N 307.331 1.466 0 1 DDAF C[C@H]1CCC[C@H](C)N1C(=O)CSc1nc2c(N)ncnc2[nH]1 1379171 CLXACTSDNPOFJP-IUCAKERBSA-N 320.422 1.817 0 3 DDAF O=C(O)C[C@@H]1CCC(=O)[C@H]1CCCCCOS(=O)(=O)O 2356341984 CJUJDLFIAYZPPV-UWVGGRQHSA-N 308.352 1.436 0 1 DDAF S=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)N1CCN(c2ncccn2)CC1 6875436 FSRZQVBKGFMZNG-BFHYXJOUSA-N 317.462 1.662 0 1 DDAF COc1cc(OS(C)(=O)=O)ccc1-c1nc2cc[nH]cc-2n1 100943298 MTBYCLXATVQRNK-UHFFFAOYSA-N 319.342 1.924 0 1 DDAF COC(=O)[C@@H](C[C@@H](OC)c1c(O)ccc(C(C)=O)c1O)OC 2356458437 NMXDMNJYPIEYAT-VXGBXAGGSA-N 312.318 1.566 0 1 DDAF CCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1 72112705 YSVBHFMLNURQAM-QGZVFWFLSA-N 300.382 1.843 0 1 DDAF CN(C)c1cc[n+](C[C@@H]2C[C@H]2C[n+]2ccc(N(C)C)cc2)cc1 71359410 CEHWBSYVSJYMBH-IRXDYDNUSA-N 312.461 1.730 0 1 DDAF OC[C@@H]1O[C@H](n2cnc3c(NC4CC4)cc(Cl)nc32)C[C@H]1O 40457042 AUJHFUGPDUUDRO-SCVCMEIPSA-N 324.768 1.300 0 1 DDAF COC(=O)Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3 84616341 VMLKZBZBANJFKB-UHFFFAOYSA-N 315.354 1.630 0 1 DDAF COc1cc(F)ccc1[C@H](C(=O)O)N(C)CCN1CCCC1 95390355 QRADIWMCSFBWGD-OAHLLOKOSA-N 310.369 1.988 0 1 DDAF Cc1c(Br)ccc2nc([C@H](O)[C@@H](O)CO)[nH]c12 586889679 MLXJKPJIPURFCA-WCBMZHEXSA-N 301.140 1.020 0 1 DDAF COC(=O)C(=O)[C@@H]1CCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587400610 RPHTZRSOUFKTOY-GTNSWQLSSA-N 317.341 1.823 0 1 DDAF CS(=O)(=O)/C=C/c1nc2ccc(Br)nc2[nH]1 586923222 GQCNWTUSYLLMKR-SNAWJCMRSA-N 302.153 1.736 0 1 DDAF CCc1cc(O)nc(SCc2nc3c[nH]c(=N)[nH]c-3n2)n1 586966568 IYOQLKKKLFAVRS-UHFFFAOYSA-N 303.351 1.067 0 1 DDAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1cnnn1C 963637489 SMVQPVGSPDSSBS-QFYYESIMSA-N 302.378 1.630 0 1 DDAF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C(C)=CC[C@H]2O)[C@@H]2OC(=O)[C@@H](C)[C@H]21 13321166 PLVZMXKRJMWMNE-QXXUIPECSA-N 308.374 1.833 0 1 DDAF biogenic O[C@H]1CC[C@H](Nc2nccc(-c3cnn4ncccc34)n2)CC1 1857575980 YDMIWBCFXWPNFP-HAQNSBGRSA-N 310.361 1.902 0 1 DDAF O=S(=O)(O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1 3600383 WSHJFYVZLUNDJR-UHFFFAOYSA-N 312.368 1.973 0 1 DDAF CC1CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1 423001 KBJJUVKTODFGQU-UHFFFAOYSA-N 321.402 1.400 0 1 DDAF CCc1nc(N)nc(N)c1-c1ccc(N2CCN(C)CC2)cc1 1588894 UEPYUCODFMTJSS-UHFFFAOYSA-N 312.421 1.622 0 1 DDAF O=C1C[C@@H](Cc2ccccc2)N=C(NC(=O)c2ccccc2)N1 6817728 CUJNTXOVPWMPEE-OAHLLOKOSA-N 307.353 1.904 0 1 DDAF CC(=O)C(C(C)=O)[C@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1 102985909 JDWNJTKXDUWOIJ-KGYLQXTDSA-N 300.351 1.452 0 1 DDAF CC(=O)N[C@H](COCCC1(C)N=N1)C(=O)NCc1ccccc1 58563650 OMGXVMWZBBMMPS-CQSZACIVSA-N 318.377 1.396 0 1 DDAF COc1ccc(-c2nc(CNCCN3CCOCC3)co2)cc1 72102808 NIIRJTAGTFZHHL-UHFFFAOYSA-N 317.389 1.772 0 1 DDAF CO[C@@H]1CCC(=O)N1[C@H]1OCC=C1COC(=O)c1ccc[nH]1 13379000 IDTBQXSKCCAGNA-KGLIPLIRSA-N 306.318 1.049 0 1 DDAF biogenic Cc1nc(C)c(CN2CCN(C(=O)c3ccco3)CC2)nc1C 40977496 KEZNGBRBTLEXCK-UHFFFAOYSA-N 314.389 1.953 0 1 DDAF COc1cc2c(cc1OC)[C@@H](C(C)C)N(S(N)(=O)=O)CC2 49067153 BTHWOLGXBUFQAB-CQSZACIVSA-N 314.407 1.463 0 1 DDAF CC(C)C[C@@H](CO)N1CCN(Cc2cccnc2)CCC1=O 84489134 YOJFMWINPZJEGO-INIZCTEOSA-N 305.422 1.523 0 3 DDAF CCCCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2 45339396 JGNYNLHEUKHPPW-RBSFLKMASA-N 318.373 1.055 0 1 DDAF CCO[C@H]1C=C(C(=O)O)O[C@@H](OC(CC)CC)[C@@H]1NC(C)=O 95555498 PPNBAHKUIWGUHN-NJZAAPMLSA-N 315.366 1.426 0 1 DDAF CC1=C[C@H]([C@@H]2CCCN3CCC[C@H]3[C@]23C=C(C)C(=O)O3)OC1=O 238731226 JFUDKYMIOMYKLN-KRXQYRFLSA-N 317.385 1.974 0 1 DDAF Cc1cc2c(c(C)c1CCOS(=O)(=O)O)C(=O)[C@H](C)[C@@H]2O 96086177 AJYKBYFVDNGNQI-RNCFNFMXSA-N 314.359 1.531 0 1 DDAF CC[C@H](C)[C@H](O)C(=O)O[C@H](/C=C/C=C\C=C\C(=O)O)[C@@]1(C)CO1 257517911 PXZGUAVTZUPRMI-NAXSGJEHSA-N 324.373 1.847 0 1 DDAF endogenous,in-man CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@@H]1O 263590535 RRYXRNXOHMGYOQ-OLMNGRFOSA-N 324.373 1.456 0 3 DDAF Fc1cnc(N2CCN3C[C@H](Oc4cccnc4)C[C@@H]3C2)nc1 299841890 AZCHWOHVIGFKOP-UKRRQHHQSA-N 315.352 1.353 0 1 DDAF CC(C)(C)OC(=O)[C@@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587556198 UPFQPZBDRZIDOV-MRVPVSSYSA-N 317.345 1.883 0 1 DDAF CCCc1c(O)ccc2c1O[C@@]1(COC[C@@H]1C(=O)OC)CC2=O 587493259 UFUNNYUGRBSQBH-SJKOYZFVSA-N 320.341 1.868 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(F)cc1)(C(O)O)O2 587383610 CWLWHLPMJRAHFG-KRWDZBQOSA-N 317.316 1.888 0 1 DDAF Nc1ncccc1Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587254787 ZMZIHFQHIZJXHI-UHFFFAOYSA-N 304.331 1.378 0 1 DDAF Cc1cc2c(cc1O)[C@@H](C(=O)C(F)(F)F)N[C@H](C(=O)O)C2 963513136 YXWCUNDUWLCYMS-WPRPVWTQSA-N 303.236 1.472 0 1 DDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2cnc3[nH]ccnc2-3)N1 962897995 ODEFPDXSZFPTOX-WCQYABFASA-N 312.304 1.737 0 1 DDAF CCc1nc(N)nc(N)c1-c1ccc(NCCCN)c(N)c1 1591458 BLBGRHKRQIFQMT-UHFFFAOYSA-N 301.398 1.213 0 1 DDAF COC(=O)[C@@H]1C[C@@H]1[C@H](NC(=O)[C@H]1CCCCN1)c1ccccc1 6145274 GGPRFBOTPGMPKH-ZJIFWQFVSA-N 316.401 1.795 0 1 DDAF Cc1ccc2c(c1)-c1onc(C(=O)NCCN(C)C)c1CO2 9439922 MYYNCSUUMKXNBI-UHFFFAOYSA-N 301.346 1.834 0 1 DDAF CC(C)(C)C(=O)NCCCC(=O)OCCCN1CCOCC1 113251423 DSDHWFUCRVWTED-UHFFFAOYSA-N 314.426 1.194 0 1 DDAF in-vivo O=C(Nc1ccon1)c1nc[nH]c1C(=O)NCc1ccccc1 36387777 CDNRIUUXFWMJER-UHFFFAOYSA-N 311.301 1.580 0 3 DDAF O=C1c2cc3c(cc2OCN1C1CC1)C(=O)N1CCC[C@H]1O3 72175082 NYWYAJGJUQIKMI-CQSZACIVSA-N 300.314 1.596 0 1 DDAF COc1cc2c(cc1O)CCN1CCC3=C[C@@H](O)[C@H](OC)C[C@]321 238766742 HPQCIRWCBBADDQ-NXHRZFHOSA-N 317.385 1.564 0 1 DDAF CCOC(=O)N[C@H]1[C@H](OCc2ccccc2)[C@@H]2O[C@@H]1CC2=O 254076545 IQQHHPWRSOVMNA-TUVASFSCSA-N 305.330 1.427 0 1 DDAF O=C(c1cnccn1)N1C[C@H]2CCN(c3cccnc3)C[C@@H]2C1 299842521 HRWFZJAQUNFRLP-ZIAGYGMSSA-N 309.373 1.470 0 1 DDAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1 587963656 PVKXIBNQOKZUPW-RKDXNWHRSA-N 307.375 1.368 0 1 DDAF CN(C)S(=O)(=O)CCc1nc2cc(C(F)(F)F)ncc2[nH]1 586931888 OJQRITZKUVNUEA-UHFFFAOYSA-N 322.312 1.411 0 1 DDAF COC(=O)[C@@H]1C[C@]2(CCN1C)CC(=O)c1cc(C)cc(N)c1O2 587395196 LQYVCWIOHGHSKC-SUMWQHHRSA-N 318.373 1.548 0 1 DDAF Cc1c(Br)ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c12 586886682 GMCSJRPCZGKIRE-RKDXNWHRSA-N 315.123 1.113 0 1 DDAF NS(=O)(=O)c1ccc(CCc2nc3cccc(O)c3[nH]2)cc1 586930031 MLYPCYPVQJLTBI-UHFFFAOYSA-N 317.370 1.701 0 1 DDAF NS(=O)(=O)c1cccc2[nH]c(-c3ccc(CO)cc3)nc12 586895620 QAENXLRYQYCRSN-UHFFFAOYSA-N 303.343 1.370 0 1 DDAF C[C@](C(=O)N1CCCC1)(c1ccc(F)cc1)n1cnc(N)c1 165479353 HAMLHDLTXOXVBD-MRXNPFEDSA-N 302.353 1.990 0 1 DDAF O=C(Cn1cccc(O)c1=O)NCCc1c[nH]c2ccccc12 1857556204 NRCSONGNAATKNC-UHFFFAOYSA-N 311.341 1.394 0 1 DDAF CNC(=N)NC[C@]1(C)[C@H]2CC[C@H](C)[C@@]13C[C@@H](O)C(C(=O)O)=C3C2 2356363631 KSBZVZKBKATVPO-XXDCVPHKSA-N 321.421 1.318 0 1 DDAF COC(=O)c1cccn1S(=O)(=O)c1ccc(Cl)cc1N 6482731 VMUOWQLJGDCJAU-UHFFFAOYSA-N 314.750 1.747 0 1 DDAF CC(C=CC(N)=O)=C[C@](C)(O)C(=O)c1ccc(N(C)C)cc1 2356336097 JASLHRGORGXSTG-KRWDZBQOSA-N 302.374 1.674 0 1 DDAF CS[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O 2356801419 QPRWHEUQOMQXFW-PSLIRLAXSA-N 303.387 1.404 0 1 DDAF COc1cc(C2=C(O)C=C[CH]N2)cc(S(=O)(=O)O)c1OC 2356875810 QWINIMWUPGCZLX-UHFFFAOYSA-N 312.323 1.498 0 1 DDAF CCNC(=O)c1cc(C(=O)NC)c(=O)n(Cc2ccccc2)c1 1911571583 XFWIXXZNFMSKTP-UHFFFAOYSA-N 313.357 1.006 0 1 DDAF O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H](O)CC1 35272101 AQULSWJRPXIJCX-LBPRGKRZSA-N 310.741 1.411 0 1 DDAF CCOC(=O)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1 587970428 HFXWFTHCBDVHCS-RTCCRHLQSA-N 318.285 1.238 0 1 DDAF Oc1ncnc2[nH]c(-c3cc(F)nc(N4CCCC4)c3)nc12 587177588 OUQPLPUMHYUFFY-UHFFFAOYSA-N 300.297 1.860 0 1 DDAF Brc1cnc2c(-c3nc4cncnc4[nH]3)cnn2c1 587009238 YCXHUIXIHUCJQU-UHFFFAOYSA-N 316.122 1.825 0 1 DDAF CN(C)S(=O)(=O)c1cccc2nc(C3CC4(COC4)C3)[nH]c12 586916014 UNBKCNOWPCUEQO-UHFFFAOYSA-N 321.402 1.707 0 1 DDAF Cc1nc2ncc(-c3ccc4c(O)nc(O)nc4n3)c(C)n2n1 587556112 SZGRDLZBPMZYAI-UHFFFAOYSA-N 309.289 1.158 0 1 DDAF Cc1cc2nc([C@@H](O)[C@@H](O)CO)[nH]c2cc1Br 586891972 RQNACKSKOWXGJA-UWVGGRQHSA-N 301.140 1.020 0 1 DDAF Cc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cnc1O 962901827 UAKUMLXFNMIXCR-UONOGXRCSA-N 302.305 1.923 0 1 DDAF O=C1NC(=S)n2c1cc1ccc(-c3ccncc3)cc1c2=O 1772650962 QNKDYGQDVULCLN-UHFFFAOYSA-N 307.334 1.940 0 1 DDAF COC[C@@H](O)CC(=O)c1ccc2c(c1N)C(=O)CC(C)(C)O2 13350895 NOROKJIAOJKYOE-VIFPVBQESA-N 307.346 1.593 0 1 DDAF endogenous,in-man CC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@H](C(C)C)[C@H]2C1 13368963 LMCMRDZMDLAQJY-ANNNZRCOSA-N 310.375 1.510 0 1 DDAF in-vitro O=C(O)c1cccc(OCCn2cnc3c2NC=NC[C@H]3O)c1 13807541 QTLYKVYIGUSASN-GFCCVEGCSA-N 316.317 1.148 0 1 DDAF CN1CCC(N2CC[C@H](CO)N(C)c3ncccc3C2)CC1 2356388148 UFGNRPDBHWXDQM-MRXNPFEDSA-N 304.438 1.179 0 1 DDAF COCCn1c(=O)c(CCc2ccccc2)nc2cncnc21 4238758 NTUQADRZIWTNBY-UHFFFAOYSA-N 310.357 1.618 0 1 DDAF CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccncc3)c2n1 28571242 FNUVGFLIILUGBG-UHFFFAOYSA-N 313.365 1.357 0 1 DDAF COC[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1O 2356307518 ZLOYZNUVMVDLNR-PYJNHQTQSA-N 319.323 1.552 0 1 DDAF COc1c(O)cc(CC(=O)O)c2c1O[C@H](C[C@@H](C)O)CC2=O 2356479780 DBCWVDSQDSUZCP-VXNVDRBHSA-N 310.302 1.133 0 1 DDAF COc1ccc2c(c1)O[C@@H]1[C@@H]3C=C[C@H](OC)C=C3OC[C@]21O 2356498487 AUDQHYJEGIEFSB-VBZUEUGKSA-N 302.326 1.759 0 1 DDAF CC[C@H](C)C=C(C)C=CC=CC(=O)N[C@@H](CO)[C@@](C)(O)C(C)=O 2356545141 FFRMROQLCVKCCL-OWQGQXMQSA-N 323.433 1.908 0 1 DDAF C[C@H](O)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 14583988 WYTJZJPVCDWOOI-KNHMANMVSA-N 311.385 1.492 0 1 DDAF biogenic Cc1ccc(-c2nnnn2-c2ccc(S(N)(=O)=O)cc2)cc1 73311321 HTMKLWJRQWUJON-UHFFFAOYSA-N 315.358 1.285 0 1 DDAF Cc1nc(CCN)cc(NCCc2[nH]nc3c2CCCC3)n1 46184317 VVOMPYNDGKHVBX-UHFFFAOYSA-N 300.410 1.543 0 1 DDAF NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F 263621146 VVFJHOCIYNHEFY-UHFFFAOYSA-N 312.288 1.881 0 1 DDAF in-vitro CC(=O)N1N=C(Cc2ccccc2)O[C@@H]1C(=O)NCC(C)C 299852680 WCXNCIRTKRBRQS-MRXNPFEDSA-N 303.362 1.520 0 1 DDAF CCOC(=O)c1cn(C[C@@H]2CO2)c2ccc(OC)cc2c1=O 299819874 GGCNSNYTOQJFDT-LLVKDONJSA-N 303.314 1.586 0 1 DDAF O=C([C@H]1CC[C@H]2[C@@H](CCN2c2ccncn2)O1)N1CCCCO1 299841842 ACSULNDUMWERCJ-BFHYXJOUSA-N 318.377 1.157 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(F)cc(F)c2[nH]1 587202011 AGGMEQOSRCHJSO-LLVKDONJSA-N 324.331 1.920 0 1 DDAF O=Cc1ccc(OCCc2nc3c(O)nc(O)nc3[nH]2)cc1 587566259 CTYBRDIBPVQGGK-UHFFFAOYSA-N 300.274 1.198 0 1 DDAF CC(C)OC(=O)C1(c2nc3c[nH]c(=N)[nH]c-3n2)CC(F)(F)C1 587131493 KMJKZNSZKGQHNL-UHFFFAOYSA-N 311.292 1.336 0 1 DDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2c(N)ccnc2[nH]1 586961801 LXJJMGNPRXUUPS-RXMQYKEDSA-N 303.351 1.471 0 1 DDAF O[C@@H](COC[C@H]1CCCCO1)CN1CCc2ccccc2C1 1772602070 XOCZGQQLSMHODH-QZTJIDSGSA-N 305.418 1.991 0 1 DDAF Nc1nc(N2CCOCC2)c2nc(-c3ccccc3)cnc2n1 13474481 BIVJDBZOQRPQBD-UHFFFAOYSA-N 308.345 1.506 0 1 DDAF C/C(=C/C/C=C(\C)C(=O)O)[C@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O 14559535 DDAJBUQQWFXHDM-JOMSCDKOSA-N 311.334 1.117 0 1 DDAF 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586891445 QKRGBSXPOZPRIX-QMMMGPOBSA-N 304.281 1.266 0 1 DDAF COC(=O)c1ccc(-n2c(O)ccc2O)c(O[C@@H]2CCOC2)c1 587925491 JAQXJEXPTMVWID-LLVKDONJSA-N 319.313 1.843 0 1 DDAF Nc1cc2nc(CSc3ncccc3C(=O)O)[nH]c2cn1 586969104 STJWLBVDKZASGG-UHFFFAOYSA-N 301.331 1.926 0 1 DDAF CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc(Cl)c(F)c2)C1 1857564496 LRMNDEVRKWNNRN-MRVPVSSYSA-N 320.773 1.699 0 1 DDAF CC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H](C(C)C)[C@@H]2C1 5761459 LMCMRDZMDLAQJY-JOEPOWSHSA-N 310.375 1.510 0 1 DDAF in-vitro Cn1c(Nc2cccc([C@H]3CCOC3)c2)cc(=O)n(O)c1=O 1857544505 UPYCAMMKZNMNAT-NSHDSACASA-N 303.318 1.032 0 1 DDAF COc1ccc(CN2C[C@@H]3CC[C@H](C2)CN3S(C)(=O)=O)cc1 1857581117 UXARIBFQSIKZGO-CABCVRRESA-N 324.446 1.551 0 1 DDAF Cc1cc2nc(CS(=O)(=O)c3ccccc3)cc(=O)n2[nH]1 104333137 QEBBWTLJCUOVLO-UHFFFAOYSA-N 303.343 1.305 0 3 DDAF CCN(CC)C(=O)[C@@H](c1ccccc1F)N1CCN(C)CC1 28528341 IZJOIWNEXHYNFE-MRXNPFEDSA-N 307.413 1.983 0 1 DDAF CCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)C(C)C 27740819 UEZMSVSQEOROLR-HZPDHXFCSA-N 319.449 1.614 0 1 DDAF C[C@]12CCC(=O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C[C@@H](O)C[C@H]12 2356593179 ZSBRIEFEGVKBMB-ZINJRDHSSA-N 322.445 1.901 0 1 DDAF O=C(N[C@H]1CN(CC2CC2)CCC[C@H]1O)c1ccc(O)cc1 2356873576 ZFZUWUVVDSEMNG-JKSUJKDBSA-N 304.390 1.357 0 1 DDAF COC(=O)c1c(C)oc2cc(OC)c(OS(=O)(=O)O)cc12 72105350 IPCARWQSDHOAOV-UHFFFAOYSA-N 316.287 1.718 0 1 DDAF CC(=O)OC1=C[C@H](COC(=O)Cc2ccccc2)OC(=O)C=C1 95486171 OAFSFMBYTFTPBL-OAHLLOKOSA-N 316.309 1.701 0 1 DDAF biogenic,in-vitro NS(=O)(=O)c1cnccc1N1CCN(c2ccccc2)CC1 96932814 BOUAJWCHBMKELU-UHFFFAOYSA-N 318.402 1.056 0 1 DDAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC4COC4)ncc23)ccn1 261147893 OHBAVZRBCRIHTJ-UHFFFAOYSA-N 324.344 1.849 0 1 DDAF CS(=O)(=O)Nc1ccc(-c2nc3nc(Cl)c[nH]c-3n2)cc1 586950131 BEWAAMBDDSRFFT-UHFFFAOYSA-N 323.765 1.996 0 1 DDAF NC(=O)NCCC[C@H](N)c1nc2cc(F)c(F)c(F)c2[nH]1 587260546 ZAIURHMQWCZHPW-LURJTMIESA-N 301.272 1.429 0 1 DDAF COC(=O)[C@@H]1COCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587410831 GLHIWSHRYMFEEC-ZBEGNZNMSA-N 305.330 1.491 0 1 DDAF COc1cc(OC)c2[nH]c(CCOCCOCCN)nc2c1 587246567 SJHSFDFUUYIJFO-UHFFFAOYSA-N 309.366 1.115 0 1 DDAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(Br)c(O)c2[nH]1 587233883 BGWCEYXMJQHJSB-PHDIDXHHSA-N 310.151 1.881 0 1 DDAF COc1cc2c3c(c1)O[C@@](C)(CN1CCOCC1)[C@@H](C2)C3=O 587444896 SFVRJXKWMXVKHP-GUYCJALGSA-N 303.358 1.534 0 1 DDAF CN1CCN(c2nc(N)nc(Cc3cccc(Cl)c3)n2)CC1 1772584715 HGWLFFJXOMIGNW-UHFFFAOYSA-N 318.812 1.450 0 1 DDAF Cc1cc(=O)nc2c3ccccc3n(CC(=O)N3CCCC3)n12 5135580 DSYMWVVYSCQGNC-UHFFFAOYSA-N 310.357 1.580 0 1 DDAF C=CCN1C(=O)[C@@H]2CN(C(=O)c3cccc(F)c3)CCN2C1=O 5434110 DKFSWDMOHZPJBN-ZDUSSCGKSA-N 317.320 1.100 0 1 DDAF biogenic CN(C)CC[C@@H]1CN(Cc2ccc3c(c2)OCCO3)CCO1 14971089 XZFKINVHHPGSSD-OAHLLOKOSA-N 306.406 1.610 0 1 DDAF CC1(C)CC(NC(=O)C(=O)Nc2ccnc(F)c2)CC(C)(C)N1 1857584851 JTLSZUGMKPAMFW-UHFFFAOYSA-N 322.384 1.585 0 1 DDAF CCCN(CCC)[C@@H]1Cc2cccc3[nH]c(=O)c(=O)n(c23)C1 3788029 FHPMAVRSFDZOBR-CYBMUJFWSA-N 301.390 1.737 0 1 DDAF COc1c(O)cc(O)c2c1O[C@@H](c1ccccc1)[C@@H](O)C2=O 2356415966 CVICOXSKVBRPGG-KBPBESRZSA-N 302.282 1.784 0 1 DDAF CC(C)=CCC/C(C)=C\CSC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 26479917 YRKXLOBOJMYAPP-KJJNZCLZSA-N 315.479 1.467 0 1 DDAF CC(C)Cc1nc2n(Cc3ccccc3F)[nH]nc-2c(=O)n1 103741243 JHHGXSRCKZUFRA-UHFFFAOYSA-N 301.325 1.852 0 3 DDAF NC(=O)c1cccc2c(NC[C@@H](O)c3ccccc3)ncnc12 114346472 WJTOKWCJOAQYTQ-CQSZACIVSA-N 308.341 1.874 0 1 DDAF CCNC(=O)C1=C(Cl)c2ccccc2S(=O)(=O)N1C 68246770 LPVKULWFSRKAJC-UHFFFAOYSA-N 300.767 1.364 0 1 DDAF O=C(NC[C@@H]1OC[C@H](NC2CCCCC2)[C@H]1O)c1cccs1 2356752862 YWVQYFWBAIZDGU-KCQAQPDRSA-N 324.446 1.529 0 1 DDAF O=C(NCCO)c1nc(C(=O)c2ccccc2)c2ccccc2n1 36389432 ZCVGJPKAGOAAPR-UHFFFAOYSA-N 321.336 1.583 0 3 DDAF O[C@@H](COC[C@@H]1CCCCO1)CN1CCc2ccccc2C1 219752269 XOCZGQQLSMHODH-MSOLQXFVSA-N 305.418 1.991 0 1 DDAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@]2(C(=O)O)CCC(=O)N12 14724409 QFAPSFPLQMKXBA-BZNIZROVSA-N 314.297 1.080 0 1 DDAF biogenic CCCn1c(=O)c(NCc2ccoc2)c2n(c1=O)[C@@H](C)CN2 82211225 YARNXFYKRAHILK-JTQLQIEISA-N 304.350 1.612 0 1 DDAF CCOC(=O)[C@H](C)Nc1nc(N2C[C@H](C)O[C@@H](C)C2)ncc1C 82203936 QBKRMVGKAOHWFC-AVGNSLFASA-N 322.409 1.762 0 1 DDAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C 138221689 ZPUCINDJVBIVPJ-BYNSBNAKSA-N 303.358 1.868 0 1 DDAF in-vitro CN1CC[C@H]2C[C@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@@H]3[C@@H]21)OCO5 95884340 ATGABXDKTMWXAQ-RVPFOADUSA-N 317.341 1.123 0 1 DDAF O=C1NCCOCc2cnnn2CC[C@H]1Cc1ccc(F)cc1 95663548 JOWBCXDIHKZINT-ZDUSSCGKSA-N 318.352 1.313 0 1 DDAF Cn1cc(N2C(=O)CC[C@@H]3[C@@H]2CCN3CC2CCOCC2)cn1 299842375 NZKWPHXVPAUBHH-CVEARBPZSA-N 318.421 1.416 0 1 DDAF Cc1nn(Cc2nc3c(N)ncnc3[nH]2)c(C)c1Br 586978989 NGCIMCSGWKOHSU-UHFFFAOYSA-N 322.170 1.559 0 1 DDAF COC(=O)[C@@H]1CSC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587413741 JJQDHHQICJUMHB-ZUZCIYMTSA-N 307.371 1.817 0 1 DDAF COC(=O)c1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1OC 586913202 JVDVGCSQKZSDKQ-CYBMUJFWSA-N 320.345 1.818 0 1 DDAF C[C@H](F)[C@@H](N)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587125687 UENPZEMGWQMCEK-WRWORJQWSA-N 300.359 1.171 0 1 DDAF COc1cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2cn1 587260517 SJOQRSBIZYMNLW-NSHDSACASA-N 311.345 1.308 0 1 DDAF Cc1c(O)ccc2c1[C@@](C)(c1cnc(N)o1)N[C@H](C(=O)O)C2 963490571 KUUMUJCAYLQYAE-BJOHPYRUSA-N 303.318 1.133 0 1 DDAF CNC(=O)C[C@]1(C)c2cc(OC)ccc2CCN1CCCOC 961319393 IHFYLOUIQVPZEI-GOSISDBHSA-N 320.433 1.941 0 1 DDAF C/C=C\c1nc(C(N)=O)c2nc(O)n(-c3ccc(C)cc3)c2n1 5127817 NCKWNAMYHLAOGD-ARJAWSKDSA-N 309.329 1.962 0 1 DDAF CC(=O)O[C@@H]1C[C@H]2C(C)=C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@H]2[C@]1(C)O 13572680 FSYJDRSPAXJCCV-NSBKOOHXSA-N 308.374 1.833 0 3 DDAF O=C(Cc1ccccc1)NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C1=O 169356006 MSJDEALLCYFPIJ-QYPXNLQLSA-N 322.364 1.313 0 1 DDAF COc1ncc(-c2cc(C(C)=O)c3n(c2=O)CCC3)c(OC)n1 203461101 WSRDOSROXVGQOF-UHFFFAOYSA-N 315.329 1.471 0 3 DDAF O=C(O)CSc1n[nH]c(-c2cccc(Cn3cccn3)c2)n1 205448553 XHCKTHCWRMKAAT-UHFFFAOYSA-N 315.358 1.893 0 1 DDAF C[C@]1(C(=O)N2CCOCC2)CON=C1c1cccc(Cl)c1 772244 AXFURKYNIWBEDK-HNNXBMFYSA-N 308.765 1.939 0 1 DDAF CSCCc1nc2nc(N(CCO)C(C)C)ccc2[nH]c1=O 2499640 KKTQIXJDHBHROX-UHFFFAOYSA-N 322.434 1.431 0 1 DDAF COC(=O)CN1C(=O)C(C)=C(c2ccc(C)cc2)S1(=O)=O 4436267 KRXVQAYCFGTNKB-UHFFFAOYSA-N 309.343 1.071 0 3 DDAF CCN1CCC[C@H]1CNC(=O)Cn1cc2c(n1)CC[C@@H](C)C2 104044479 AHUNEIURFSHPBF-HIFRSBDPSA-N 304.438 1.608 0 3 DDAF CN1C(=S)c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c1c23 113426843 MDUNZVLKLOSLRK-UHFFFAOYSA-N 307.766 1.277 0 1 DDAF O=C(O)c1ccc(NC(=O)c2ccc(-c3nnn[nH]3)cc2)cc1 27186494 XVSQJPIBQVIKMW-UHFFFAOYSA-N 309.285 1.817 0 1 DDAF Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1[C@@H](O)c1ccccc1 25963156 YWQVTKJCJCEWGL-INIZCTEOSA-N 309.325 1.311 0 1 DDAF CN1CCN(C(=O)C[C@]2(C)N=C(c3ccccc3)N(C)O2)CC1 74373745 FHKMYGZVZQOZIR-QGZVFWFLSA-N 316.405 1.191 0 3 DDAF COc1c2c(c3oc(=O)ccc3c1OC)O[C@H](C(C)(C)O)CO2 14683752 CWLINRWSQJGKGK-VIFPVBQESA-N 322.313 1.721 0 1 DDAF biogenic CC(C)=CCC/C(C)=C/Cn1c(=O)[nH]c2c(=O)[nH]c(=O)n(C)c21 138395902 BTFUWYCAQYPMPS-DHZHZOJOSA-N 318.377 1.409 0 1 DDAF C[C@@H](N)Cn1[nH]cc2ccc(=O)c(I)c1-2 199916893 ASHAOGUFVOGSRZ-ZCFIWIBFSA-N 317.130 1.233 0 1 DDAF in-vivo COC(OC)[C@]1(/C=C/N(C)C)CC(=O)c2cc(C)cc(N)c2O1 587384910 ACAWRSHRWJFKST-LXXRFIIISA-N 320.389 1.975 0 1 DDAF Cc1c(Cl)ccc2nc(CCS(=O)(=O)N(C)C)[nH]c12 586930713 PORSUZMIYKKLPV-UHFFFAOYSA-N 301.799 1.959 0 1 DDAF Nc1nc(O)c2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2n1 587177392 HHDICTGPKBVYJO-UHFFFAOYSA-N 315.312 1.442 0 1 DDAF N=c1[nH]c2nc(C[C@H]3CCc4occc4C3=O)nc-2c(Cl)[nH]1 586908550 RUZYBSPKOOVBTL-ZCFIWIBFSA-N 317.736 1.951 0 1 DDAF CC[C@]1([C@H](N=O)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587385504 CUTORWIQSDYVKC-UKRRQHHQSA-N 306.318 1.999 0 1 DDAF CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1N2C 13606081 TZMXVDVMFMQZDG-UHFFFAOYSA-N 302.355 1.960 0 1 DDAF COCCNC(=O)[C@@H]1C[C@@H]2Cn3c(nc4ccccc43)[C@@H]2N1C 13660599 GYPSXBRFVYNVTE-BYCMXARLSA-N 314.389 1.174 0 3 DDAF CCc1nc(C)c2c(=O)[nH]c3ccc(N4CCOCC4)cc3n12 13046 AXUAHHNAODQHNX-UHFFFAOYSA-N 312.373 1.883 0 1 DDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NC2CCCCC2)[C@@H]1O 2356302242 POCOPVKVDQUAMH-DZKIICNBSA-N 312.454 1.589 0 1 DDAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NC2CCCCC2)[C@H]1O 2356302244 POCOPVKVDQUAMH-OFQRWUPVSA-N 312.454 1.589 0 1 DDAF CC[C@H]1C(=O)NC(C=C2NC(=O)C(CCC(=O)O)=C2C)=C1C 2356529118 ULNTVRRHCNUWBH-SNVBAGLBSA-N 304.346 1.611 0 1 DDAF C[C@H](O)NC(=O)C1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 2356678116 TUOUOVJHILDBDM-JJMVLAAESA-N 311.385 1.503 0 1 DDAF COCCNC(=O)[C@]1(C)CCN(C(=O)/C=C/c2ccccc2)C1 61930640 UTMZRQYBZQOFDH-GFOMBABLSA-N 316.401 1.701 0 3 DDAF CC(C)=CCNc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1 49582957 SRGRECHFRGKHQD-NWDGAFQWSA-N 303.366 1.874 0 1 DDAF Cc1nc2nc(N)nc(N)c2c(C)c1Cc1cccc(C(N)=O)c1 45194649 CSDVGZVGLPQZJJ-UHFFFAOYSA-N 322.372 1.496 0 1 DDAF N[C@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F 96284062 JFUBTJMMAHQVJI-HZUKXOBISA-N 320.343 1.861 0 1 DDAF CCOC(=O)[C@@H]1[C@H](C(=O)O)CN(C)[C@@H](C)[C@@]1(O)c1ccccc1 299825049 VRJCHXUIDSFBMX-XZBIERFOSA-N 321.373 1.088 0 1 DDAF Cn1ncc2c1CCC[C@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962897822 NLEGZRPTYWOASK-WMLDXEAASA-N 315.348 1.738 0 1 DDAF COC(=O)c1sccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2 13146610 WGGDZVMAHDSLOT-OEIWMXHLSA-N 321.354 1.996 0 1 DDAF CO[C@H]1C[C@@H](c2c(O)cc3cc(C)oc(=O)c3c2O)OC1=O 13382945 RIGNEELUCYJHBN-UWVGGRQHSA-N 306.270 1.516 0 1 DDAF biogenic CCn1cc(-c2cnc(C(=O)N[C@@H]3CCN(C#N)C3)cc2C)cn1 1857617434 ZBRSEYITNRTCDH-CQSZACIVSA-N 324.388 1.559 0 1 DDAF Cc1cccc(CN2CCN(CC(=O)N3CCOCC3)C2=O)c1 428408 OWIBUNQZCCTLHY-UHFFFAOYSA-N 317.389 1.091 0 1 DDAF O=C(NCCCN1CCCC1)[C@H]1CCC(=O)N1C1CCCCC1 2966703 ACEVUHHNCMNNIJ-MRXNPFEDSA-N 321.465 1.912 0 3 DDAF CCNC(=O)N1C[C@H](F)[C@@H](OCc2nc3ccc(F)cc3[nH]2)C1 2356476728 JIIUXBJOBIFIOO-GWCFXTLKSA-N 324.331 1.970 0 1 DDAF O=C1c2nccnc2[C@@H](O)N1c1ccc(Br)cn1 6737277 LGSDLXIXXSAQLC-SNVBAGLBSA-N 307.107 1.285 0 1 DDAF CC(C)n1cc(C(=O)O)c(=O)c2ccc(N3CC[C@H](N)C3)cc21 103282266 CRDWFFXGGAGJDG-NSHDSACASA-N 315.373 1.818 0 1 DDAF CN1[C@H]2CC[C@@H]1CC(OC(=O)n1c(=O)[nH]c3ccccc31)C2 26187837 OSUMLLONCRRISM-FOSCPWQOSA-N 301.346 1.940 0 1 DDAF CCC(=O)CC[C@@H]1N(C=O)CC[C@@]12C(=O)Nc1ccccc12 14689435 YTWQDQXQXNAHQJ-RDJZCZTQSA-N 300.358 1.867 0 1 DDAF biogenic COc1cc(O)c2c(c1O)[C@H](O)[C@H]1C[C@](C)(OC)OC[C@@H]1C2=O 198950434 FLUVQRMJJFYJGN-JMXAEDNCSA-N 324.329 1.351 0 1 DDAF CC(=O)N[C@H]1CCN(c2ncc(C)c(N[C@H](C)C(C)C)n2)C1 82203235 KRYUCBQLZOKWOX-OCCSQVGLSA-N 305.426 1.956 0 1 DDAF O=C(NC[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1CC1CC1)C1CC1 95895276 ISAZDPZQLYILFI-KSZLIROESA-N 314.429 1.752 0 1 DDAF O=C(O)[C@H]1[C@H]2c3ccccc3[C@@H](O)[C@@]1(C(=O)O)c1ccccc12 263591404 FITUJGMJDXXJQY-LUXYFRNMSA-N 310.305 1.902 0 3 DDAF COCC(=O)N1C[C@H]2CCC[C@H](OCc3cccnc3)[C@@H]2C1 299842463 GRZAHBFVXMNXHS-OAGGEKHMSA-N 304.390 1.872 0 1 DDAF O=C(O)C1CC2(CCc3nc4nc(O)nc(O)c4cc3C2)C1 587561883 XRVZIGQHCSRIQI-UHFFFAOYSA-N 301.302 1.406 0 1 DDAF NC(=O)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657869 CHDCZNBFZWLZRN-UHFFFAOYSA-N 311.272 1.328 0 1 DDAF CC(=O)NC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571846 MSHLFCHNNLRWRM-GJZGRUSLSA-N 313.309 1.859 0 1 DDAF Cc1cc(C)n(C[C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)n1 963551244 MNILIEBVYODDNG-LSDHHAIUSA-N 315.373 1.854 0 1 DDAF CCOC(=O)c1cccn1S(=O)(=O)c1cc(C)ccc1N 5844819 XIGWJQLIOYLFKX-UHFFFAOYSA-N 308.359 1.792 0 1 DDAF CC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H](C(C)C)[C@H]2C1 13368965 LMCMRDZMDLAQJY-IPFDCLDFSA-N 310.375 1.510 0 1 DDAF in-vitro COC(=O)c1cn(NC(=O)[C@@H]2CCCO2)c(=O)c2ccccc12 213045 FSPOHZKCHRMKLF-ZDUSSCGKSA-N 316.313 1.037 0 3 DDAF CCCC(=O)c1c(C)cc(C(=O)N[C@H](CO)C(=O)O)cc1OC 2356392922 UERRLUZGPOHSRG-LLVKDONJSA-N 323.345 1.162 0 1 DDAF CC(C)c1nccc(C[C@@H]2[C@H](NCC3CC3)C[C@@H](O)[C@H]2CO)n1 2356288556 GWRZYOWIZQZBKY-MWDXBVQZSA-N 319.449 1.500 0 1 DDAF CN1CCN(CC[C@H]2CN(C)C(=S)c3cccnc3O2)CC1 26281985 WWZOSYINDDDDHF-ZDUSSCGKSA-N 320.462 1.087 0 1 DDAF O=C(NC[C@@H](O)CO)c1nc2c(-c3ccccc3)cccc2[nH]1 103268367 UPRVSARQEYFBEX-GFCCVEGCSA-N 311.341 1.313 0 1 DDAF CCC[C@@H](C)S(=O)(=O)c1cccc(OS(C)(=O)=O)n1 103185300 POVAEYAOZFRQCP-SECBINFHSA-N 307.393 1.382 0 1 DDAF O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 27980997 MJEQGUMVVYEOCT-UHFFFAOYSA-N 312.373 1.700 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCCCN2C1 28756037 NICUUFTXCUJQNJ-UHFFFAOYSA-N 324.812 1.356 0 1 DDAF CCC(=O)N(CCN)C1CCN(CCc2ccccc2)CC1 66122910 ZBDYUZGPQNZVRU-UHFFFAOYSA-N 303.450 1.891 0 1 DDAF CC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] 71330237 JVCXPLVRJRLWOY-UHFFFAOYSA-N 308.162 1.606 0 1 DDAF NC(=O)N[C@@H]1c2ccccc2C(=O)N2Cc3ccccc3C(=O)N12 238776138 SAXXACXIDSTLEM-AWEZNQCLSA-N 322.324 1.380 0 1 DDAF Cc1cc(=Nc2cc([C@@H](C)O)cc([C@@H](C)O)c2)nc(N)n1C 377838553 QNQYVCHCPNDLAT-GHMZBOCLSA-N 302.378 1.650 0 1 DDAF Nc1nc(C(=O)NCCc2ccccn2)c2cccc(F)c2n1 653805787 OWTHFOIINWQHDP-UHFFFAOYSA-N 311.320 1.719 0 1 DDAF N[C@@H](CP(=O)(O)O)c1nc2c(Cl)cnc(Cl)c2[nH]1 586921198 AITBDABXZMLNQV-BYPYZUCNSA-N 311.065 1.442 0 1 DDAF C[C@@H]1c2nc3nc(O)nc(O)c3cc2C[C@@H](C(=O)O)C1(C)C 587561148 OILCOBCEQCFINT-MUWHJKNJSA-N 303.318 1.823 0 1 DDAF CCOC(=O)Cc1ccc2nc(C[C@@H](O)CC(=O)O)[nH]c2c1 586892760 VTZFUXJRDDHTDF-SNVBAGLBSA-N 306.318 1.047 0 1 DDAF NS(=O)(=O)c1c(C(F)(F)F)[nH]c2c(C(=O)O)cccc12 587638286 VXPGOCASCMDNEC-UHFFFAOYSA-N 308.237 1.532 0 1 DDAF O=C(O)Cc1ccc(Cc2nc3c(O)nc(S)nc3[nH]2)cc1 587959468 NQNZWSAUTHWKEX-UHFFFAOYSA-N 316.342 1.565 0 1 DDAF C[C@]1(c2ccncc2O)N[C@H](C(=O)O)Cc2cccc(F)c21 962924772 VBUMBFRDKAQWCE-BLLLJJGKSA-N 302.305 1.789 0 1 DDAF COC(=O)CN1C(=O)c2c(C)nc3ccc(F)cc3c2C1=O 14947199 IGRQQJPJLMUNSI-UHFFFAOYSA-N 302.261 1.451 0 1 DDAF O=C1[C@H]2Cc3ccccc3CN2C(=O)N1CCN1CCCCC1 6117356 NVEMUXYGTVZYIT-MRXNPFEDSA-N 313.401 1.861 0 1 DDAF CCCCN(C)CCNC(=O)c1ccc2c(c1)NC(=O)CN2 6389372 GPMZGJZXDJAGDF-UHFFFAOYSA-N 304.394 1.512 0 1 DDAF C[C@H]1CCCN(C(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)C1 103946648 RSSOOQUBILUKLO-YOPIWALVSA-N 316.401 1.442 0 1 DDAF C[C@@H]1CC(=O)NN=C1c1ccc2c(c1)OC(C)(C)C(=O)N2C 27306292 MCAMXXSHFLATKY-SECBINFHSA-N 301.346 1.681 0 1 DDAF CCOC(=O)C1=CCCC[C@@H]1S(=O)(=O)Nc1nccs1 28637498 TXTFXWYSVSDDLO-JTQLQIEISA-N 316.404 1.927 0 1 DDAF OC[C@H]1[C@H](Cc2ccnc(C3CC3)n2)[C@@H](NCC2CC2)C[C@H]1O 2356309571 RUCVWTNOVDUQLR-LUKYLMHMSA-N 317.433 1.254 0 1 DDAF CC=CC1=CN2C(=O)c3cc(OC)c(O)cc3N[C@H](O)[C@H]2C1 2356827661 INZILOLDAGSVRR-IUODEOHRSA-N 302.330 1.819 0 1 DDAF CCOC(=O)CCNc1nc(N2C[C@@H](C)O[C@H](C)C2)ncc1C 82203939 GALBUDLWZRRAHD-CHWSQXEVSA-N 322.409 1.764 0 1 DDAF Cc1ccc(S(=O)(=O)N2N=Cc3c(C)cccc3B2O)cc1 195357196 RUYFASOCYGSCIH-UHFFFAOYSA-N 314.175 1.029 0 1 DDAF CNc1ccc(C[C@@H]2CCCN(C(=O)c3cnco3)C2)nn1 299851112 XDWLVJOEIPIZKM-NSHDSACASA-N 301.350 1.601 0 1 DDAF Nc1ncc(Cl)nc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 587086794 LUMAVPKVOVOMLZ-SNVBAGLBSA-N 303.713 1.979 0 1 DDAF Nc1cc(C(=O)O)ccc1Cc1nc2cnc(Cl)[nH]c-2n1 587248965 CTYNDQZPRQZYTE-UHFFFAOYSA-N 303.709 1.829 0 1 DDAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1CN1CCN(C)CC1 587651185 MWXCJJPRHVXQAQ-UHFFFAOYSA-N 321.446 1.627 0 1 DDAF COc1ccc(Cl)c2c1CCN[C@@H]2c1c(N)ncnc1OC 963269485 JUDRMGFBURLFHR-ZDUSSCGKSA-N 320.780 1.965 0 1 DDAF C[C@H](CN)O[C@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O 169698767 SXFRUTCVXKOOAP-RJZRQDKASA-N 309.410 1.994 0 1 DDAF COC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N 385008 HAULPDAEELZAFD-UHFFFAOYSA-N 311.301 1.823 0 3 DDAF O=C1CC[C@]2(c3ccc(Cl)cc3)O[C@H](COCCO)CN12 27521717 DANLUOFFZHGZNB-DZGCQCFKSA-N 311.765 1.523 0 1 DDAF CC=C(C)C(=O)N=c1ccn([C@@H]2CC[C@@H](O)[C@@H](C)O2)c(O)n1 2356551222 VDMDVMLESNROMD-WZRBSPASSA-N 307.350 1.041 0 1 DDAF CC(C)C=CC(=O)N=c1ccn([C@@H]2CC[C@H](O)[C@@H](C)O2)c(O)n1 2356758968 WMSKAIGBYYFTAD-XUJVJEKNSA-N 321.377 1.287 0 1 DDAF N[C@H]1CCN2C(=O)c3cc(-c4ccccc4)ccc3NC(=O)[C@H]12 8296891 ZMESZNNGZMSNJV-HOCLYGCPSA-N 307.353 1.848 0 1 DDAF biogenic CN(C)CCN(C)C(=O)C[C@@]1(C)N=C(c2ccccc2)N(C)O1 74373194 WSCQVIBMNKBWAC-KRWDZBQOSA-N 318.421 1.437 0 3 DDAF CCOP(=O)(OCC)c1cccc(N[C@H](CO)C(=O)O)c1 40847959 RDSQWRVEQPSLOY-GFCCVEGCSA-N 317.278 1.435 0 1 DDAF CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1ccc(N)cc1)[C@@H]2C(=O)O 87613297 APSXUHZDZKOQMG-ZOBORPQBSA-N 304.346 1.362 0 1 DDAF O=C(O)c1cc(-c2cn[nH]c2)nc2c1cnn2Cc1ccncc1 95583808 NRDWDFZKCJGWEK-UHFFFAOYSA-N 320.312 1.963 0 1 DDAF Cn1cnc2onc(C(=O)NCc3ccc(Cl)cc3)c2c1=O 621476105 LHBABZDKQUWRDC-UHFFFAOYSA-N 318.720 1.505 0 1 DDAF O=C1[C@H]2CN(Cc3cccs3)C[C@@H]2CN1c1cncnc1 299842166 KJHLILYXGGMZPL-RISCZKNCSA-N 300.387 1.633 0 1 DDAF Oc1cc(O)nc(SCc2nc3cc4cn[nH]c4cc3[nH]2)n1 586966278 DLAIEQYEOMSATN-UHFFFAOYSA-N 314.330 1.933 0 1 DDAF CS(=O)(=O)Nc1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 586950465 HWDUPXNVKAWXJY-UHFFFAOYSA-N 305.319 1.097 0 1 DDAF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C(C)=CC[C@H]2O)[C@@H]2OC(=O)[C@H](C)[C@H]21 13321164 PLVZMXKRJMWMNE-MZKSVFMMSA-N 308.374 1.833 0 1 DDAF biogenic COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2CC(N)=O 169325097 PKEPRCZMDIQXBQ-DEKYYXRVSA-N 308.403 1.343 0 1 DDAF C[C@@H](C[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C(=O)O)C(=O)O 6036766 QYGJWRUSSRDNLQ-GBIKHYSHSA-N 305.330 1.776 0 1 DDAF O=C(CSc1nc(=O)n2ccccc2n1)N1CCCCCC1 4499716 LYWKEWVJQXGJMU-UHFFFAOYSA-N 318.402 1.584 0 3 DDAF COc1cccc(Cc2c(C3CC3)nc3[nH]c(=N)[nH]n3c2=O)c1 1857585146 GPTMWEUDRCZRPM-UHFFFAOYSA-N 311.345 1.307 0 1 DDAF CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)NC[C@@H](O)CC 770457 JGFZYKRLQSATHB-YVEFUNNKSA-N 320.389 1.713 0 1 DDAF CC(C)C=CC(=O)N=c1ccn([C@@H]2CC[C@@H](O)[C@@H](C)O2)c(O)n1 2356758967 WMSKAIGBYYFTAD-JMSVASOKSA-N 321.377 1.287 0 1 DDAF CC(=O)OCCC(=O)[C@@H]1[C@@H]2CC[C@H](CO)C[C@H]2C=C[C@]1(C)O 2356851821 QKFGCQVQSIROLT-ZQQZQOJVSA-N 310.390 1.471 0 1 DDAF CN1CCC2=C[C@H](O)C[C@H](c3cc4c(cc3C(=O)O)OCO4)[C@@H]21 13403493 AOQKBSQBUASZKT-KANYHAFZSA-N 317.341 1.592 0 1 DDAF biogenic O=C1CN(Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)N1 72118734 QXCPMUDLCMRGMU-UHFFFAOYSA-N 318.354 1.656 0 1 DDAF COc1cc2c(c(O)c1OC)C(=O)O[C@@H]1C[C@H](C[C@H](C)O)O[C@H]21 40823043 OAWLQCWPKLOBPA-ZFIUTFFNSA-N 324.329 1.549 0 1 DDAF O=C(O)Cc1nn(CC(=O)c2ccccc2)c(=O)c2ccccc12 96930072 IKGSSDJOTDGPPV-UHFFFAOYSA-N 322.320 1.907 0 1 DDAF O=C1CCCCn2cc(nn2)COC[C@@H](Cc2ccccc2)N1 95662131 SNHUOYHPGIYZPY-OAHLLOKOSA-N 314.389 1.706 0 1 DDAF Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCCCO 95580336 CSJAANWZLHJVMP-UHFFFAOYSA-N 324.402 1.928 0 1 DDAF COc1cc(O)c2c(c1O)[C@H]1OC[C@@H]3CC[C@H](O)[C@@]1(C)[C@@H]3C2=O 238765449 KLDMNVQJSQNNHW-LQXZUZMVSA-N 320.341 1.767 0 1 DDAF C[C@H]1CCCN1c1ccc2c(c1)O[C@@H]1CCN(C1)S2(=O)=O 96019196 BTVYEULGULZURB-WCQYABFASA-N 308.403 1.831 0 3 DDAF CC(C)COC(=O)N1CC(=O)N(Cc2ccco2)C[C@@H](O)C1 299852782 XMHWFGAKDMKQBX-GFCCVEGCSA-N 310.350 1.077 0 1 DDAF c1cnc(N2CCO[C@@H]3CN(Cc4ccoc4)C[C@H]3C2)nc1 299842364 NLZOTIZALODSFP-LSDHHAIUSA-N 300.362 1.407 0 1 DDAF O=C(CO)Nc1cc(-c2nc3cc(CO)ccc3o2)ccc1O 473110537 WTWPTUDRGXPSNI-UHFFFAOYSA-N 314.297 1.624 0 1 DDAF Cc1cncc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc12 586931221 OCMKAJNYNMFJNG-UHFFFAOYSA-N 306.347 1.777 0 1 DDAF O=C(CCc1nc2c(O)nc(O)nc2[nH]1)Nc1cccc(F)c1 587161673 AWXRANCRJDMPHE-UHFFFAOYSA-N 317.280 1.475 0 1 DDAF CCOC(=O)C(=O)C[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587398194 CQLHQNOLWOUFFL-INIZCTEOSA-N 305.330 1.823 0 1 DDAF COc1c(F)ccc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1N 587133574 UGMFCUGNGJFUDZ-UHFFFAOYSA-N 308.704 1.767 0 1 DDAF CS(=O)(=O)/C=C\c1nc2cc(Br)ncc2[nH]1 586923778 VMODZFISDLNEGB-IHWYPQMZSA-N 302.153 1.736 0 1 DDAF CCCc1c(O)ccc2c1O[C@](CN)(c1nc[nH]c1N)CC2=O 587483667 NNAXQPZGAWAMMW-MRXNPFEDSA-N 316.361 1.469 0 1 DDAF COc1ccccc1CC(=O)c1nc2nc(N)nc(Cl)c2[nH]1 587930361 OTKNFTJLXQEFKJ-UHFFFAOYSA-N 317.736 2.023 0 1 DDAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2C2(COC2)N1 962694806 HRFONPKKYLDVIB-SNVBAGLBSA-N 305.227 1.669 0 1 DDAF COCC(=O)N1CCC2(CC1)CCN(C(=O)NC(C)C)CC2 4238128 UXSGLWAPBLHIOX-UHFFFAOYSA-N 311.426 1.455 0 1 DDAF O=C1Nc2cc(Cl)ccc2[C@]1(N1CCNCC1)C(F)(F)F 22027598 FMPIJHWDYDDVOJ-GFCCVEGCSA-N 319.714 1.955 0 3 DDAF NCCn1cc(S(=O)(=O)c2ccccc2)c2cccnc21 38689768 CJMJDAAXKOQSCO-UHFFFAOYSA-N 301.371 1.828 0 1 DDAF Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3ncc(Cl)cc3c2n1 73160744 PHFGXBORUVZROD-YUMQZZPRSA-N 316.752 1.557 0 1 DDAF N=C(N)c1cccc(-n2cc(-c3ccc(C(=N)N)cc3O)nn2)c1 45302641 VKVIGGUXJRABTM-UHFFFAOYSA-N 321.344 1.208 0 1 DDAF Cc1cc(=O)oc2cc(C(=O)NC(=O)[C@@H](N)C(C)C)ccc12 40395414 FSFYWSFIXXONKQ-AWEZNQCLSA-N 302.330 1.341 0 1 DDAF CC(=O)O[C@@H]1C[C@H]2[C@H](OC(=O)Cc3ccccc3)C[C@@H](C1)N2C 238778202 RDLWTVBVTQMPHR-LTIDMASMSA-N 317.385 1.939 0 1 DDAF C[C@H](CN)O[C@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O 261170657 SXFRUTCVXKOOAP-QHSBEEBCSA-N 309.410 1.994 0 1 DDAF C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3cnco3)c2N1 653873377 JEBBTERGOBWNKM-SECBINFHSA-N 300.318 1.747 0 1 DDAF C[C@H](O)Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586889839 HKOMNFUXOBXINK-LURJTMIESA-N 308.281 1.780 0 1 DDAF COC(=O)[C@]1(/C=C(\C)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445141 XIWPQKZBBWXATB-GRIRPPEYSA-N 318.325 1.905 0 1 DDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@]2(CCC[C@@H](C(=O)O)C2)N1 962892501 CRKDKKMGMCBXOS-XAGWURHQSA-N 307.321 1.895 0 1 DDAF CCC(=O)N1CCN(C(=O)c2ccccc2)[C@@H](COC(C)=O)C1 1772604359 UNJVPFIRWDCPLH-OAHLLOKOSA-N 318.373 1.313 0 1 DDAF Nc1c(Cl)cc(Br)cc1C(=O)C[C@@H](N)C(=O)O 1772612079 KXCISIKAJWWFHW-SSDOTTSWSA-N 321.558 1.669 0 1 DDAF CC(=O)N[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1O 5856325 XVDMXIZWOVITRK-HIFRSBDPSA-N 303.314 1.502 0 1 DDAF Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1 13727882 CPVNPDGQJBJFKS-UHFFFAOYSA-N 317.413 1.537 0 1 DDAF CCCC(=O)N[C@@H](CC(=O)c1cc(OC)ccc1N)C(=O)O 13558620 PGIKZSXORYBZMW-LBPRGKRZSA-N 308.334 1.220 0 1 DDAF CC(=O)O[C@H]1C[C@H]2O[C@H]3[C@H]4C[C@@]2(O)[C@@]1(C)[C@@]3(C)CC[C@@]4(C)O 2356325577 PXRRKVRLSYWVFF-MUXJFFOLSA-N 310.390 1.398 0 1 DDAF CCN(C[C@H](O)CN)C[C@@H](O)COc1ccc(C(C)(C)C)cc1 2468783 VDIWDBUOXZYRJA-HZPDHXFCSA-N 324.465 1.365 0 1 DDAF Cn1cc(CNC[C@@H]2COCc3nc4cc(F)ccc4n32)cn1 2356350703 IMUQGHHEZGQXQU-CYBMUJFWSA-N 315.352 1.770 0 1 DDAF CN(C)c1ccc(-c2nc3c(s2)[C@@H](O)CNC3)c(CO)c1 53276551 OOHPGJLZKVPXIU-ZDUSSCGKSA-N 305.403 1.505 0 1 DDAF Cc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1 26024621 OCSYJRBOLFPREY-UHFFFAOYSA-N 302.295 1.661 0 1 DDAF CSc1ccc2[nH]cc(C(=O)NCCN(C)C)c(=O)c2c1 28472510 QTUGHTCKARLZIY-UHFFFAOYSA-N 305.403 1.541 0 1 DDAF CC(=O)O[C@@H]1C[C@H]2C[C@H](O)[C@H]([C@H](O)c3ccccc3)[C@H]1N2C 2356631858 QTPGJJLBUUBVKK-IAFLNBNSSA-N 305.374 1.105 0 1 DDAF COc1cc2c(cc1OC)[C@]13C[C@@H](O)C=CC1=CCN3C[C@H]2O 34634103 LRCYONYSPOTFTD-PNPHSEOMSA-N 315.369 1.509 0 1 DDAF biogenic,in-vitro CCOC(=O)c1cnc(-c2cc(OC)ccc2OC)[nH]c1=O 39243762 SGOISQDWJKLELV-UHFFFAOYSA-N 304.302 1.631 0 1 DDAF O=C1c2cc3c(cc2O[C@H]2CCCN12)O[C@@H]1CCCN1C3=O 72170653 KSFVJVKMEYACHW-OKILXGFUSA-N 300.314 1.596 0 1 DDAF C[C@H]1CS[C@H]2C(=O)c3cnccc3C(=O)[C@H]2C[C@H]1C(=O)O 221803743 BHJMBPMSJMEWOB-MWMDWWONSA-N 305.355 1.919 0 1 DDAF in-vitro CCOC(=O)C1=CC[C@@H](c2ccccc2)N(S(C)(=O)=O)C1 199360516 GBUXUDRTEDWHKK-AWEZNQCLSA-N 309.387 1.883 0 3 DDAF C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)O 82082890 GROUURXMANUIBG-ZETCQYMHSA-N 304.258 1.273 0 1 DDAF OC[C@@H]1[C@@H]2CO[C@H]3[C@H]2C[C@H]1[C@@H]3n1cnc2c(Cl)ncnc21 253805268 KXQQYKVZAZPNAG-BVBIUWJJSA-N 306.753 1.294 0 1 DDAF O=C1CCc2cc3nc([C@@H](O)C4CCOCC4)[nH]c3cc2N1 586915524 FMUZHEULSSPFEE-HNNXBMFYSA-N 301.346 1.908 0 1 DDAF N[C@@]1(c2nc3c(O)nc(O)nc3[nH]2)C[C@@H]1c1ccccc1F 587156380 MORJBJCZJHWHJU-UOWDBTKRSA-N 301.281 1.245 0 1 DDAF CCS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]3C(=O)NC)[nH]c2c1 587234179 CTGFDMVFCOZFCV-ZJUUUORDSA-N 307.375 1.206 0 1 DDAF Cc1ccc(-c2nnn(CC(=O)N[C@H]3C[C@H]4CC[C@@H]3C4)n2)cc1 378647 VYKFMVZLUZZVBZ-CFVMTHIKSA-N 311.389 1.953 0 1 DDAF O=C1NC(=O)[C@]2(N1)c1ccccc1NC(=O)N2c1ccccc1 3798083 LWTDATMDSQXMPP-INIZCTEOSA-N 308.297 1.731 0 1 DDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3)[C@@H]2O)c1 2356297879 ZKVMHYLCKAARRL-NRKLIOEPSA-N 315.373 1.007 0 1 DDAF COc1ccc(OC)c(CC[C@](N)(C(=O)O)[C@@H]2C[C@@H]2C(=O)O)c1 27212049 UEVHERTWCKYWIT-HWWQOWPSSA-N 323.345 1.139 0 1 DDAF C[C@H](C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CC[C@@H](F)C1 113360183 ZFNDDTOHDPHZON-MRSQOJISSA-N 310.413 1.475 0 1 DDAF CC(=O)O[C@@H]1C=C(C)C[C@H](O)C2=C(CO)C(=O)O[C@H]2C=C(C)C1 2356483774 XHKCOBKECLRESI-SNPRPXQTSA-N 322.357 1.180 0 1 DDAF Bc1ccc(C(=O)CC(=O)Cc2ccc(OC)c(OC)c2)cc1 2356653301 ANIWUZMHALYSOJ-UHFFFAOYSA-N 310.158 1.347 0 1 DDAF Cc1ccccc1O[C@H]1c2ccccc2C[C@]1(O)CNCCO 40864868 WGJPAKIMPPHUPQ-OALUTQOASA-N 313.397 1.984 0 1 DDAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1nonc1N 963630052 BHTFEAIHYBLPIM-AYVTZFPOSA-N 304.350 1.467 0 1 DDAF COC(=O)c1cccc(CCn2cnc3c2NC=NC[C@H]3O)c1 13807659 JZBUQDGRPCWEEG-CYBMUJFWSA-N 314.345 1.400 0 1 DDAF Cc1[nH]nc2cnc(-c3cncc(N4CCC[C@@H](N)C4)n3)cc12 205250954 RHPICMXYCWKCLD-LLVKDONJSA-N 309.377 1.651 0 1 DDAF CN(C(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1 110742 JDGSFNUOMLDATN-GANFFNEQSA-N 324.380 1.847 0 1 DDAF COc1ccc(CNC(=O)[C@@H]2CCC(=O)N2C(C)C)c(OC)c1 219139 OACXGMBPLRQKEI-AWEZNQCLSA-N 320.389 1.719 0 3 DDAF F[C@@H]1CN(C2CCOCC2)C[C@H]1OCc1nc2cccnc2[nH]1 2356324958 MFAOPZRIHQSVBY-TZMCWYRMSA-N 320.368 1.676 0 1 DDAF COc1ccccc1C(=O)NCCCNC(=O)c1cnccn1 4985368 LKSVIPPUYNGUDD-UHFFFAOYSA-N 314.345 1.035 0 3 DDAF O=C(O)CNC(=O)c1ccccc1[123I] 100522164 CORFWQGVBFFZHF-YWNMBFHISA-N 301.073 1.106 0 1 DDAF in-man CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1nncs1 28637603 FLXVRZVECSILSR-SECBINFHSA-N 317.392 1.322 0 1 DDAF CC[C@@H](C)[C@H](N)C(=O)N1CCCN1C(=O)NCc1ccccc1 28131331 NNWCSHWOUVZXSH-HIFRSBDPSA-N 318.421 1.719 0 1 DDAF CCc1cc(OCC(=O)Nc2ccccc2O)c(=O)[nH]c1C 28019831 CMHIDTVJSRSKBR-UHFFFAOYSA-N 302.330 1.969 0 1 DDAF CC(C)(C)CN[C@@H]1CO[C@@H](CNC(=O)c2ccccc2)[C@@H]1O 2356301583 BVJSEOCMEKRDKK-QLFBSQMISA-N 306.406 1.180 0 1 DDAF CC(=O)OCC(C)=C1CC[C@@]23CO[C@@H](C2)[C@](O)(C(=O)O)CC[C@@H]13 2356867636 WUDUPHAKVSKYPY-OTRWWLKZSA-N 324.373 1.661 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccc(F)cc1 195452335 SQAVILJPMQQGPD-RPVFDAQASA-N 314.316 1.571 0 1 DDAF CCCNC(=O)N1[C@H](CNC(C)=O)[C@H](c2ccccc2)[C@@H]1CO 95894959 ZTAAKBLSOSODMQ-PMPSAXMXSA-N 319.405 1.071 0 1 DDAF CNS(=O)(=O)c1cccc(Nc2nc[nH]c3ncc(C)c2-3)c1 146024503 BLOGYXPMEFIABI-UHFFFAOYSA-N 317.374 1.870 0 1 DDAF CCCS(=O)(=O)C[C@H]1C[C@H](N(C)c2ncnc3[nH]ccc23)C1 261123730 JXXOAWDMPAWACX-HAQNSBGRSA-N 322.434 1.998 0 1 DDAF CCC[C@H](/C=C/CSC[C@H](NC(C)=O)C(=O)O)C(=O)O 472742696 YQPSXCCXWFQDBZ-MRUFAENASA-N 303.380 1.366 0 1 DDAF NS(=O)(=O)c1ccc2nc(-c3ncccc3Cl)[nH]c2c1 587065315 NRZICXXOQYYFMZ-UHFFFAOYSA-N 308.750 1.926 0 1 DDAF C[C@H](Cc1cccc(N)c1)NC[C@H](O)c1cc(O)cc(O)c1 1772653786 YSDUJIGQJOLYND-DIFFPNOSSA-N 302.374 1.934 0 1 DDAF O=c1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)n[nH]1 11536214 LGSWVTSRHBLFNZ-UHFFFAOYSA-N 304.249 1.622 0 1 DDAF CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(C)cc1 3651411 VCKHHZPDSFEYTC-UHFFFAOYSA-N 314.305 1.385 0 3 DDAF CNC(=O)[C@H](c1ccccc1)N1CCC[C@H]1C(=O)NCC(C)C 2356298899 IXDGKQPVXXKHDB-HOTGVXAUSA-N 317.433 1.710 0 1 DDAF CC(=O)N[C@H](CO)CC(=O)c1ccc2c(c1N)C=CC(C)(C)O2 2356609685 JWWKBOBMBFAOAR-NSHDSACASA-N 318.373 1.523 0 1 DDAF CC(=O)O[C@H]1CCC2=C[C@@H](OC2=O)C2=C(C)C(=O)O[C@H]2C=C1C 2356735426 XGHPJBOWUBBJFF-MELADBBJSA-N 318.325 1.752 0 1 DDAF O=CN[C@H](CC=Cc1ccccc1)[C@H]1C[C@@H](CC(=O)O)N=CN1 2356799280 UGHZRSPODGRSKC-ARFHVFGLSA-N 315.373 1.438 0 1 DDAF O[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2cccs2)n1 2356858576 TVKAUQPHTOGBAP-WFFHOREQSA-N 305.359 1.144 0 1 DDAF COc1cc(OC)cc(-c2csc(NC(=O)C(=O)O)n2)c1 39415208 UDILYWUJOHMWFZ-UHFFFAOYSA-N 308.315 1.850 0 1 DDAF N=[IH2]/C=[IH2]\F 95619739 POTUGHMKJGOKRI-UHFFFAOYSA-N 304.872 1.264 0 1 DDAF endogenous,in-man C[C@@H]1CCCN1c1cccc2c1S(=O)(=O)N1CC[C@@H](C1)O2 96019180 PEUOEUVJKXSKME-NEPJUHHUSA-N 308.403 1.831 0 3 DDAF CC1=CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCCO)[C@@H]2CC1 299811039 OTIZXJLHGRXWPN-WNZSCWOMSA-N 309.406 1.404 0 1 DDAF C[C@H]1CN([C@H]2CCOC2)C[C@]12CCN(Cc1cccnc1)C2=O 299841876 AREMJOCEMOTUAO-QILLFSRXSA-N 315.417 1.541 0 1 DDAF NS(=O)(=O)c1ccc2nc(-c3cnc(Cl)s3)[nH]c2c1 587023144 LCHMOZIOULJEFF-UHFFFAOYSA-N 314.779 1.987 0 1 DDAF CCOC(=O)c1ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1 587970426 HFXWFTHCBDVHCS-JGPRNRPPSA-N 318.285 1.238 0 1 DDAF CCS(=O)(=O)NCCCc1nc2cc3cn[nH]c3cc2[nH]1 586944343 SQVUATQQOOFSRI-UHFFFAOYSA-N 307.379 1.311 0 1 DDAF CON(C)C(=O)CC[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962906450 GETIUSKOMTWYHI-LRDDRELGSA-N 324.352 1.440 0 1 DDAF CCN1CC[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)[C@@H](C)C1 962924429 SBXAJQFXXXJKLI-KCTSRDHCSA-N 306.381 1.982 0 1 DDAF O=C(O)CC[C@H](C[P@@](=O)(O)[C@@H](O)c1ccccc1)C(=O)O 13470292 WBIDFRDQHBMYJE-ZWNOBZJWSA-N 316.246 1.514 0 1 DDAF COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)NC(=O)C2=O 13683178 VXBMCARIOUOJCM-UHFFFAOYSA-N 324.292 1.400 0 1 DDAF CC(=O)C[C@]12OC[C@@H](COC(=O)c3ccccc3)[C@@H]1CC(=O)O2 14635913 KPLJENFVVZWBMN-JKIFEVAISA-N 318.325 1.728 0 1 DDAF biogenic Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1 1857599869 UMCQIHGZCKELTJ-CYBMUJFWSA-N 313.336 1.511 0 1 DDAF CCOC(=O)C1=C(C)[C@@H](c2ccc(OC)cc2OC)NC(=O)N1 339999 KPNKNMIOQBVBSD-ZDUSSCGKSA-N 320.345 1.895 0 3 DDAF CCOC(=O)CNC1=Nc2ccccc2C(=O)N2CSC[C@H]12 1649453 QBKBFPVGVAASAD-GFCCVEGCSA-N 319.386 1.398 0 1 DDAF CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(F)cc1 27306577 XSNNBAOWLHMQEH-UHFFFAOYSA-N 309.345 1.207 0 1 DDAF COc1ccc2oc(=O)c3c(c2c1)CCN(CCN(C)C)C3 27760759 DJGYUYNTYMQRLY-UHFFFAOYSA-N 302.374 1.721 0 1 DDAF COc1ncnc2c1ncn2CCCN(C)Cc1ccco1 61922626 HJTQCJMSXWSTMH-UHFFFAOYSA-N 301.350 1.950 0 3 DDAF COC(=O)C1=C(O)C(C)=CO[C@@H]2Oc3cccc(O)c3C(=O)[C@H]12 2356649034 XMYSDPQLQGXSTR-BLLLJJGKSA-N 318.281 1.829 0 1 DDAF Cc1nc(CCN)cc(N2CCC[C@@H](Oc3ccccn3)C2)n1 39364150 JLZLOKDMZXGMRH-OAHLLOKOSA-N 313.405 1.729 0 1 DDAF CCNCCCNCCCNCCCNCC(CC)CC 34893465 SQBQBNFKEKULJV-UHFFFAOYSA-N 300.535 1.971 0 1 DDAF C[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1 217749238 TXHYXJVVXMUHIJ-ZDUSSCGKSA-N 311.382 1.331 0 1 DDAF CN1CC[C@H]2C[C@@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@H]21)OCO5 39204631 ATGABXDKTMWXAQ-VAIJKOLBSA-N 317.341 1.123 0 1 DDAF CC(=O)Oc1cc(O)c2c(c1)O[C@H]1[C@@H](C2)O[C@]2(C)OC(=O)C[C@H]12 238779649 MOPKFMSMKHXDKD-YEHMFOAPSA-N 320.297 1.299 0 1 DDAF CCOC(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cn1 587556682 XSUBUFWEGVHRFN-UHFFFAOYSA-N 312.285 1.675 0 1 DDAF COc1cc(C2(c3nc4c(O)nc(N)nc4[nH]3)CC2)ccc1C 587928082 YDZKSTNQHKMPBO-UHFFFAOYSA-N 311.345 2.038 0 1 DDAF CCS(=O)(=O)NCCCc1nc2cccc(C(=O)O)c2[nH]1 586944663 XONSFJBGTGNIEZ-UHFFFAOYSA-N 311.363 1.133 0 1 DDAF COc1ccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2n1 587204275 ONPPDCBBDPSIAP-SNVBAGLBSA-N 319.365 1.045 0 1 DDAF Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccccc1)C3 13492105 VPRHENAYKAVOCR-UHFFFAOYSA-N 306.373 1.748 0 1 DDAF Cc1ccc(-n2nc3c(=O)n(C)c4ccccc4n3c2=O)cc1 13672109 GWGPTAXIKTVFGH-UHFFFAOYSA-N 306.325 1.646 0 1 DDAF O=C([C@H]1Cc2c(sc3ccccc23)CN1)N1CCCNCC1 13833817 ZMUSJPMTWDMIRW-CQSZACIVSA-N 315.442 1.738 0 1 DDAF OC[C@@H]1C[C@H](F)[C@@H](n2cnc3c(Br)ncnc32)O1 17220128 MHMLXMMURQWKKT-VGIXGZPDSA-N 317.118 1.207 0 1 DDAF NS(=O)(=O)c1cc(C(=O)O)cc2c1Oc1ccccc1CN2 169314970 KMXRTKDIPVFCTO-UHFFFAOYSA-N 320.326 1.750 0 1 DDAF CC(=O)Nc1nc(C)c(-c2nc(N3CCOCC3)no2)s1 103253769 OKENAILZICLWCX-UHFFFAOYSA-N 309.351 1.297 0 1 DDAF C[C@H]1CCC(=O)N1CC(=O)NCCCN1[C@@H](C)CCC[C@@H]1C 27756138 SNRCHKHHNRQFLC-KKUMJFAQSA-N 309.454 1.767 0 1 DDAF CC[C@H](C)C=C(C)C=CC=CC(=O)N[C@H](CO)[C@](C)(O)C(C)=O 2356545139 FFRMROQLCVKCCL-FDQGKXFDSA-N 323.433 1.908 0 1 DDAF CC(=O)Nc1nc(C)c(-c2cnc(N3CCOCC3)o2)s1 95558469 BJRPWPBNVLIDML-UHFFFAOYSA-N 308.363 1.902 0 1 DDAF CC(=O)NCc1ccc(C)c(S(=O)(=O)NC2CCCC2)c1 473114376 NGPFSGNWYZNOQT-UHFFFAOYSA-N 310.419 1.852 0 1 DDAF CC(C)(SCC(=O)O)c1nc2c(O)nc(S)nc2[nH]1 586959289 LLLWFYRKRSQNQN-UHFFFAOYSA-N 300.365 1.400 0 1 DDAF Cc1c(C(=O)c2ccccc2)sc(-n2cnnn2)c1C(=O)O 198955840 UMNMYYGUISCHJX-UHFFFAOYSA-N 314.326 1.961 0 1 DDAF C[C@@]1(CCc2ccccc2)Nc2nc(N)[nH]c(=O)c2N=C1CO 3871289 XMFJTCGUDFSWSW-INIZCTEOSA-N 313.361 1.234 0 1 DDAF in-vivo COCC(=O)N1CCC2(CC1)CN(Cc1ccccc1OC)C2 3955861 XVNZMSGGVNQIBG-UHFFFAOYSA-N 318.417 1.766 0 1 DDAF COC[C@H](C)Oc1nncc(-c2cnnc(SC(C)C)n2)n1 1857603349 QGJLDRZFCQMGAG-VIFPVBQESA-N 322.394 1.638 0 1 DDAF Cc1cc2c(nc1N1CCC(O[C@@H]3CCOC3)CC1)CNC2=O 1857639762 JOMSOBNGGMWYLO-CYBMUJFWSA-N 317.389 1.408 0 1 DDAF Cn1c(-n2nccn2)nc2c(N)nc(CCc3ccccc3)nc21 1492104 ABAHFXBQXJPKNX-UHFFFAOYSA-N 320.360 1.311 0 1 DDAF COC[C@]1(O)C(=O)c2c(O)cc(OC)cc2-c2oc(C)cc21 2356335073 SMEUPAUPJNQLGO-MRXNPFEDSA-N 304.298 2.000 0 1 DDAF O=C(O)C[C@H]1CCNC[C@@H]1Cc1cc(-c2ccccn2)on1 2356294055 BXGPWDLBBNTJIR-NEPJUHHUSA-N 301.346 1.980 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCNC3)C(=O)O1 27412660 QFYQXLITQQIILP-HNNXBMFYSA-N 303.362 1.184 0 1 DDAF CC(C)NC(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCCCC1 2356298154 XSAOBJNLMGVCKG-BRWVUGGUSA-N 322.497 1.890 0 1 DDAF CC(=O)O[C@H]1C[C@](C)(O)C2=CCC(C)=C2[C@@H]2OC(=O)[C@@H](C)[C@H]12 100780119 ZPTLTKQKVWFFNY-YNPPLKFSSA-N 306.358 1.897 0 1 DDAF endogenous,in-man Cc1nn(-c2ccc(N)cc2F)c(=O)n1CCCn1ccnc1 103172336 FSYALKKESCZJLK-UHFFFAOYSA-N 316.340 1.351 0 1 DDAF Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@H](C)CO)c1 61921626 XUWRMYXMDWLCAH-SNVBAGLBSA-N 302.334 1.081 0 3 DDAF CCN(C)C(=S)SNc1ccc(S(N)(=O)=O)cc1 34717898 RIRLIXYKBJQYTE-UHFFFAOYSA-N 305.450 1.631 0 1 DDAF COc1c(O)cc2c(c1Br)CN[C@H](C(=O)O)C2 13379829 BVOBBOSZHIYEIL-ZETCQYMHSA-N 302.124 1.262 0 1 DDAF biogenic COc1nccnc1N1CCN(Cc2cccc(F)c2)C(=O)C1 32516014 LRUJRSVSKULBKQ-UHFFFAOYSA-N 316.336 1.473 0 1 DDAF CNCCNC(=O)c1cc(-c2ccccc2)sc1NC(N)=O 40862706 QGFBDWVVQGXJTJ-UHFFFAOYSA-N 318.402 1.855 0 1 DDAF NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NCCO 40393342 YYKPAYYZCCQSFX-UHFFFAOYSA-N 305.359 1.628 0 1 DDAF COc1cc(OC)cc(-c2nc(C(=O)OCCN)cs2)c1 82086316 NEPRNCCMGRACTF-UHFFFAOYSA-N 308.359 1.943 0 1 DDAF CCN(CC)c1n[n+](=O)c2cc3c(cc2n1O)C[C@H](N(C)C)C3 40938730 GXZRZHQACHGUPJ-ZDUSSCGKSA-N 318.401 1.063 0 1 DDAF O=C1CC[C@]2(O)[C@H]3c4c(ccc(O)c4O[C@@H]13)C[C@H]2NCC1CC1 49036074 GXNVNSDJAHJVRA-HUHSQHJXSA-N 315.369 1.255 0 1 DDAF NC(=O)[C@H](CO)NCc1ccc(OCc2cccc(F)c2)cc1 84394818 UTIKAYGNKRMHTP-INIZCTEOSA-N 318.348 1.341 0 1 DDAF in-vivo CC(C)Cc1nc2nc(N3CCC[C@H](O)C3)ccc2[nH]c1=O 82231329 VEMYRXSWERQTOZ-NSHDSACASA-N 302.378 1.478 0 1 DDAF O=C(N[C@H]1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1)C1CC1 146841526 VIZRKIAJLFGHJW-MNOVXSKESA-N 310.361 1.768 0 1 DDAF O=c1c2c(oc3cc(O)cc(O)c13)[C@H](O)Oc1cc(O)ccc1-2 96917851 GEMHDCJCWRUUDD-MRXNPFEDSA-N 314.249 1.960 0 1 DDAF C/C=C/O[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]21 254200564 RSCYQPRGEVQBEZ-JMLFAMKUSA-N 300.351 1.933 0 1 DDAF CC1(C)O[C@@H]2O[C@@H]3[C@H](CN)O[C@H](c4ccccc4)O[C@H]3[C@H]2O1 263591609 WDJTYDGUYHVEBN-ZYIYBEKCSA-N 307.346 1.304 0 3 DDAF CC(C)(C)c1ccc2c(c1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CS2 299828504 RLHIOWOPROKCKR-CCECPURYSA-N 324.442 1.860 0 1 DDAF c1cnc(N2CCO[C@@H]3CN(Cc4ccsc4)C[C@H]32)nc1 299842699 IYDGHQSWSUXYQS-ZIAGYGMSSA-N 302.403 1.628 0 1 DDAF CCN(CC)C[C@@H](O)Cn1cc(CC(=O)O)c2ccccc21 299870883 XATBCOLGACXQQM-CQSZACIVSA-N 304.390 1.971 0 1 DDAF COc1cc(OC)c2c(=O)cc(N3CCN(C)CC3)oc2c1 653782492 MWHBSAODNORLHR-UHFFFAOYSA-N 304.346 1.562 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(Cl)nc2[nH]1 587203172 JABVTEMOCGVTKU-VIFPVBQESA-N 323.784 1.690 0 1 DDAF COC(=O)Nc1ccc(-c2nc3cccc(C(N)=O)c3[nH]2)cn1 587245061 MZDKAVSZCNHYGM-UHFFFAOYSA-N 311.301 1.902 0 1 DDAF Nc1ncc(-c2nc3cncc(Br)c3[nH]2)c(O)n1 587254297 ZDWXHBXFLZKDKQ-UHFFFAOYSA-N 307.111 1.465 0 1 DDAF COc1cc2c3c(c1)O[C@]1(C[C@H]4C[C@H](O)[C@@H](C1)N4C)[C@@H](C2)C3=O 587436459 RKOYAUCOKGOLNJ-OLNLNTSFSA-N 315.369 1.409 0 1 DDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2cnn3ncccc23)N1 962901933 LUXIEUCMPZPADI-SWLSCSKDSA-N 312.304 1.557 0 1 DDAF Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2ncnc2n1 1174816329 VGZSTJQWDUUYEB-UHFFFAOYSA-N 323.404 1.928 0 1 DDAF COc1nc(OC)nc(Sc2ccc(F)cc2C(=O)O)n1 1857535524 IJGVJZZUDCFRKZ-UHFFFAOYSA-N 311.294 1.877 0 1 DDAF Cc1nn(C)c2nc3c(cnn3C)c(NCCCN(C)C)c12 169326659 XPCKJKJSBNADEK-UHFFFAOYSA-N 301.398 1.527 0 1 DDAF CC(C)=CCCN(C)CCO[P@@](=O)(O)OP(=O)(O)O 6363175 UWHNDWYDKGVRGE-UHFFFAOYSA-N 317.215 1.501 0 1 DDAF in-vivo N[C@H](C(=O)N1CC[C@H]1C(=O)c1nccs1)C1CCCCC1 3949773 VLSATKQZHMWESQ-RYUDHWBXSA-N 307.419 1.834 0 1 DDAF CC(=O)CN1CN(c2ccc(C)cc2)C2(CCN(C)CC2)C1=O 26940147 LBAGDIZRGITSHW-UHFFFAOYSA-N 315.417 1.655 0 1 DDAF COc1cc([C@H]2C[C@@]23NC(=O)N(C)C3=O)cc(OC)c1OC 64504144 GBFOHRANQVKVKW-RFAUZJTJSA-N 306.318 1.120 0 1 DDAF O=C(O)CCCCC=CC(=O)N[C@H](CO)Cc1ccccc1 2356845098 OBGVLVABDWILDP-HNNXBMFYSA-N 305.374 1.907 0 1 DDAF OCc1ccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)cc1 45348474 GSYUMLARWMDMOF-UHFFFAOYSA-N 311.345 1.349 0 1 DDAF in-vivo COc1cc2c(cc1OC)[C@@H](CC(=O)N1CCNCC1)CC2 40867294 LIIMBABPGIRKGX-CYBMUJFWSA-N 304.390 1.556 0 1 DDAF O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1nccs1 195373670 NLFLVZUKOLZUEG-IMSYWVGJSA-N 318.358 1.029 0 1 DDAF NC1=N[C@]2(CO1)c1cc(-c3cncnc3)ccc1OCC21COC1 220713465 FIBKURPTGZJVGG-QGZVFWFLSA-N 324.340 1.093 0 1 DDAF COc1ccc(C(=O)OCCCN2CCCN(C)CC2)cc1 95755444 HMOKEVUKEFNWPO-UHFFFAOYSA-N 306.406 1.880 0 1 DDAF CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(C)cc2[n+]1[O-] 96911114 HJRNJEXTPVCHHU-UHFFFAOYSA-N 316.235 1.611 0 1 DDAF OC[C@@H](Cc1cccc(O)c1)[C@@H](CO)Cc1cc(O)ccc1O 95620817 IIIPQSPGJDLZTP-HUUCEWRRSA-N 318.369 1.806 0 1 DDAF endogenous,in-man CNS(=O)(=O)N1CCC(c2nc3cccc(F)c3[nH]2)CC1 377155932 VWOBRISZDYPJJU-UHFFFAOYSA-N 312.370 1.346 0 1 DDAF COC(=O)[C@H](C(C)=O)[C@@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962895793 IQSFPJDCEZDHIV-XEZPLFJOSA-N 323.320 1.018 0 1 DDAF O=C1N[C@@H](C(=O)NCc2ccco2)Cn2c1cc1ccccc12 1772644626 WXNVIMLRIIAGHS-CYBMUJFWSA-N 309.325 1.663 0 1 DDAF O=C(O)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc1 13136309 MUEOWMYPHOFAMJ-NOOOWODRSA-N 305.286 1.202 0 1 DDAF Cc1nonc1C(=O)N[C@@H]1CC(=O)N(Cc2cccc(F)c2)C1 14979892 ZOEANTYCWXWNBY-GFCCVEGCSA-N 318.308 1.048 0 1 DDAF Cc1nnsc1C1=NN[C@H]2SC(c3ccc(F)cc3)=NN12 103206395 RVAWOLVDGDCCHP-GFCCVEGCSA-N 320.378 1.945 0 1 DDAF CS(=O)(=O)c1nc(-c2cccs2)nc(C(=O)O)c1O 28365737 BQPTVRMWMWSCAH-UHFFFAOYSA-N 300.317 1.012 0 1 DDAF Cc1nn2ncccc2c1C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C 100966934 WSGKIENLLVRLEO-KBPBESRZSA-N 313.405 1.783 0 1 DDAF COc1ccccc1CCN1[C@@H]2[C@H]3[C@H]4[C@@H]5[C@@H]6C[C@H]4[C@@H]2[C@H]6[C@]1(O)[C@H]53 101591871 PSBBAGWMKGXQRW-ZTDDLNEPSA-N 309.409 1.998 0 1 DDAF COC(=O)C1=CO[C@H](OC(C)=O)[C@H]2[C@@H]1[C@@H](OC(C)=O)C[C@H]2C 2356626177 MVLUZZJQQKGNMJ-UYNONGHYSA-N 312.318 1.167 0 1 DDAF C[C@H]1Oc2cc3c(=O)c(C(=O)O)c[nH]c3nc2N2CCC[C@@H]12 36471708 CJIWSUYYGBWWDA-XCBNKYQSSA-N 301.302 1.371 0 1 DDAF CO[C@H]1O[C@H](C)CC(=O)[C@H]1OC(=O)c1c(C)cc(O)cc1O 34633996 SCIDNYISLWFEKY-YVILZHTOSA-N 310.302 1.282 0 1 DDAF COC(=O)[C@@H]1Cc2ncn(C(C)C)c2CN1C(=O)c1ccco1 15676528 LIUMIFOXYFAWMU-LBPRGKRZSA-N 317.345 1.797 0 1 DDAF biogenic COCCNC(=O)[C@H]1C[C@@H]2CCN(c3ccccc3)C[C@H]2O1 96066082 KHMJANIBSVGJSE-NUEKZKHPSA-N 304.390 1.433 0 1 DDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CN=CNC2=O 587597776 WHOWNRALKWGSQR-DYVFJYSZSA-N 324.292 1.251 0 1 DDAF Cc1ncsc1CCc1nc2cccc(S(N)(=O)=O)c2[nH]1 587027709 HAFHFORKWRYENN-UHFFFAOYSA-N 322.415 1.760 0 1 DDAF COCCN1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440463 ZVQMIDCUYMPTBY-CQSZACIVSA-N 317.385 1.924 0 1 DDAF CCCn1c(=O)c2[nH]c(-c3ccco3)nc2n(CCC)c1=O 12405311 XJBFUWXRIXHYGK-UHFFFAOYSA-N 302.334 1.966 0 1 DDAF COc1cc(O)c2c(c1C)[C@H](C)[C@](O)(C[S@](C)=O)OC2=O 1857636090 BUVLTUQXTVCQCS-WUIFHJAVSA-N 314.359 1.050 0 1 DDAF Cc1cn2cc(CNC(=O)N(C)C3CCN(C)CC3)nc2s1 1857772091 DMWHDGSSTIHTIC-UHFFFAOYSA-N 321.450 1.940 0 1 DDAF CC(=O)N(C[C@H]1CCCO1)c1nnc(-c2cnccn2)s1 1348990 AVXBWBWJUZPBJP-SNVBAGLBSA-N 305.363 1.527 0 3 DDAF CO[C@@H]1C=C[C@]2(O)[C@H](C1)N1Cc3cc4c(cc3[C@@H]2C1)OCO4 59085634 DWVHPQZXYGNMNK-NYUZSIGZSA-N 301.342 1.403 0 1 DDAF CN1[C@@H]2CC[C@@H]1[C@H](C(=O)NCO)[C@H](c1ccc(Cl)cc1)C2 100728295 MNGVDWYOFWLFNF-LXTVHRRPSA-N 308.809 1.972 0 1 DDAF C[C@@H]1CN(S(=O)(=O)C(C)(C)C)[C@@H](CCO)/C1=C\CCO 61924369 PRVHRRDZNQVVAP-AZPVHRIVSA-N 305.440 1.126 0 3 DDAF O=C1c2c(cc(O)c(O)c2O)O[C@@H](c2ccc(O)cc2)[C@H]1O 14643855 SPLXVVIJECEDFW-GJZGRUSLSA-N 304.254 1.186 0 1 DDAF biogenic CC(=O)Nc1cc(N2CCOCC2)nc(-n2nc(C)cc2C)n1 40848306 UTOGKCKVWJBVAS-UHFFFAOYSA-N 316.365 1.074 0 1 DDAF O[C@@H]1C[C@@H](c2nc(-c3ccncc3)no2)N(C2CCOCC2)C1 15674454 MEUGLTJYKMRAGC-KGLIPLIRSA-N 316.361 1.418 0 1 DDAF biogenic CCC(CC)CNc1c2n(c(=O)n(CCOC)c1=O)[C@H](C)CN2 82211988 DDNZGBYPKSORBV-LLVKDONJSA-N 324.425 1.491 0 1 DDAF C[C@@H]1CC/C=C(/CO)[C@H](O)/C=C\[C@@](C)(O)CCC(=O)O[C@@H]1C 83922529 MLEVXUBGKNGNIW-SOSLNLCBSA-N 312.406 1.715 0 1 DDAF in-vitro COC(=O)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 40810526 GIHYCMQOLJGGJR-UHFFFAOYSA-N 322.342 1.939 0 1 DDAF CC(=O)Nc1cccc(Oc2cc(N(C)CCO)ncn2)c1 82067816 ZVTBVLBSAQDFAZ-UHFFFAOYSA-N 302.334 1.656 0 1 DDAF O=S1(=O)NCN(C2CC2)c2ccc(Br)cc21 96940391 HGEYPDAIHVMWBT-UHFFFAOYSA-N 303.181 1.667 0 1 DDAF O=C(NC1COC1)c1ccc(OCc2cccc(F)c2)nc1 95573533 XMMOMFHTSBOMKU-UHFFFAOYSA-N 302.305 1.928 0 1 DDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2cccs2)(C(O)O)N1 962905381 DOFMKHFUDGDRKP-XHDPSFHLSA-N 323.345 1.040 0 1 DDAF O=C(NCc1cccs1)[C@@]1(O)CCN(c2ccccc2)C1=O 147100637 UVNFRPBMSMXYGA-INIZCTEOSA-N 316.382 1.532 0 1 DDAF O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)OC1CCCCC1 13147491 JHNKUIWLRMEDGB-VWUVDNNOSA-N 318.373 1.810 0 1 DDAF C[C@@H]1C(=O)N(CO)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12 13471502 ULNZFDOUICESDB-FPMFFAJLSA-N 304.346 1.194 0 1 DDAF N=c1ccc(-c2ccc3c(c2)OCO3)nn1CCCC(=O)O 13728916 WHGIBMIKSVYLCR-UHFFFAOYSA-N 301.302 1.623 0 1 DDAF O=C(O)C[C@H]1CCNC[C@H]1Cc1cc(-c2ccccn2)on1 2356294057 BXGPWDLBBNTJIR-VXGBXAGGSA-N 301.346 1.980 0 1 DDAF CNC(=O)[C@@H](CC(C)C)N1CCC[C@@H]1C(=O)N1CCC(C)CC1 2356299105 WRZSGSUOXHQPQX-HZPDHXFCSA-N 323.481 1.870 0 1 DDAF CC(C)(C)CN[C@@H]1CO[C@@H](CNC(=O)CC(C)(C)C)[C@H]1O 2356603962 MMRYJGVLEIXPCJ-DYEKYZERSA-N 300.443 1.303 0 1 DDAF O=c1[nH]c2ccc(N3CCC(O)CC3)nc2nc1-c1ccccc1 82231651 RPOFVZIRTOOHKB-UHFFFAOYSA-N 322.368 1.946 0 1 DDAF N[C@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO 95675436 BTTZOQWZJWSOIH-IJEWVQPXSA-N 320.368 1.342 0 1 DDAF CCCCn1nnnc1[C@@H](c1ccccc1)N1CCN(C)CC1 95566891 DYXYYUZGFSEVLH-MRXNPFEDSA-N 314.437 1.810 0 3 DDAF C[C@@H]1COc2cc(N3CCSCC3)ccc2S(=O)(=O)N1 96020873 LQWYRFVZZULHDI-SNVBAGLBSA-N 314.432 1.299 0 3 DDAF CC/C=C\C(C(=O)O)=C(\C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O 238761284 QSLNGRRENQSFEN-PZTBEWIUSA-N 311.334 1.117 0 1 DDAF CC(/C=C/C(N)=O)=C\[C@@](C)(O)C(=O)c1ccc(N(C)C)cc1 299831273 JASLHRGORGXSTG-ITEMFOSDSA-N 302.374 1.674 0 1 DDAF O=S(=O)(/C=C\c1nc2cnnc(O)c2[nH]1)c1ccccc1 586924136 ISZVYVQCFBYPPW-SREVYHEPSA-N 302.315 1.503 0 1 DDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(O)cc2[nH]1 586940226 XOAOCNUWEGVPFG-QMMMGPOBSA-N 321.362 1.042 0 1 DDAF C[C@]1(O)CC(=O)c2c(Cc3cc(=O)cc(O)o3)cccc2O1 13369207 PPQZSHBCSHPUFW-MRXNPFEDSA-N 302.282 1.610 0 1 DDAF biogenic CNC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1 169317258 NXPVJAFOKODAST-CYBMUJFWSA-N 323.393 1.378 0 1 DDAF Cc1cc(=O)cc2c3c1[C@H](O)[C@H]1[C@@H]3[C@]3(CC2)C(=O)O[C@@H]1C[C@H]3C 1857563962 MRTSZHTXECODOE-MGKDWTELSA-N 312.365 2.000 0 1 DDAF CCNc1[nH]nc2nnn(-c3ccc(OCC)cc3)c(=O)c12 1857774697 JBGHFZSKFYTKLU-UHFFFAOYSA-N 300.322 1.334 0 1 DDAF COc1cc(O)c2c(=O)cc(C)oc2c1[C@H]1C[C@H](OC)C(=O)O1 2356394583 DHBFFEWSTQJNAJ-NEPJUHHUSA-N 320.297 1.819 0 1 DDAF O=c1[nH]c(Nc2ccc3c(c2)CCC3)nc(O)c1CCCO 28570920 UTYLXIXVYYPBTE-UHFFFAOYSA-N 301.346 1.633 0 1 DDAF CC[C@@H](C(N)=O)N1C[C@H](n2cccc2Br)CC1=O 33977990 QJISPLGXDRVSGR-BDAKNGLRSA-N 314.183 1.288 0 1 DDAF CC(=O)NCCc1c(C(F)(F)F)nn2ccc3c(c12)CCO3 72107369 PKOBNGSYRZCTGZ-UHFFFAOYSA-N 313.279 1.967 0 1 DDAF CCOC(=O)Cc1n[nH]c(NC(=O)c2ccc(Cl)cc2)n1 40898638 JFGIKMYRJZKQLP-UHFFFAOYSA-N 308.725 1.816 0 1 DDAF CCOCCCNc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C 82203294 RBJPQSHXZKYINL-CYBMUJFWSA-N 321.425 1.325 0 1 DDAF CCc1cnc(N2C[C@H]3O[C@H](C[C@@H]3C(=O)NC3CCC3)C2)nc1 96083602 LDHKAWFXQBPWTF-QLFBSQMISA-N 316.405 1.301 0 1 DDAF Cc1cccc(Cl)c1CNC(=O)[C@@H]1CCS(=O)(=O)N1C 95565705 APIOYGWNTCFROC-LBPRGKRZSA-N 316.810 1.299 0 1 DDAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](C)[C@@H](CN(C)C)O2 95661137 KRZSCTVURGIREX-BDJLRTHQSA-N 319.405 1.676 0 1 DDAF O=C(O)c1ccc(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)cc1 5633850 MUEOWMYPHOFAMJ-USZNOCQGSA-N 305.286 1.202 0 1 DDAF O=C1NC[C@@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C1=O 13662271 CRTJINYDCQMFJN-OAHLLOKOSA-N 316.401 1.842 0 3 DDAF CS(=O)(=O)N1CC[C@H]2C[C@H]3c4ccccc4CCN3C[C@H]2C1 13820274 TYKGONVNGSRFMP-ZOBUZTSGSA-N 320.458 1.887 0 1 DDAF OC[C@@H]1[C@@H]2C[C@@H]3[C@H]1CO[C@H]3[C@H]2n1cnc2c(Cl)ncnc21 169344673 KXQQYKVZAZPNAG-NEPKRHRBSA-N 306.753 1.294 0 1 DDAF CC(C)(C)CNc1nccc(N2CCCN(C(=N)N)CC2)n1 1857570357 DWLHEVWHLFAQRF-UHFFFAOYSA-N 305.430 1.340 0 1 DDAF CCN1CCCC[C@H](NC(=O)c2cc3[nH]nnc3cc2OC)C1 6680 BGULOBIRXSRYQJ-NSHDSACASA-N 317.393 1.571 0 1 DDAF O=C1NC(=O)[C@@]2(N1)c1ccccc1NC(=O)N2c1ccccc1 14762 LWTDATMDSQXMPP-MRXNPFEDSA-N 308.297 1.731 0 1 DDAF C[C@]1(C(=O)N[C@H]2CCCCNC2=O)CON=C1c1ccccc1 767826 KAZBYFFUJTXUGI-GUYCJALGSA-N 315.373 1.212 0 1 DDAF CCCCO/C(O)=C1\C(C)=N[C@]2(O)c3ccccc3C(=O)[C@]12O 101631714 YPOGAAJRZTYDQB-CRMBIJGISA-N 317.341 1.820 0 1 DDAF CC(=O)NCCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 26023926 XTPKQEXBMHJTDF-OEMOTLHWSA-N 310.394 1.814 0 1 DDAF NC(=O)c1cccc2c(N[C@@H](CO)c3ccccc3)ncnc12 114348111 QBHMKNUMBCLWBB-AWEZNQCLSA-N 308.341 1.874 0 1 DDAF O=C(Nc1ccccc1)N1CCNC[C@H]1COc1cccnc1 114577702 JVFHWGDCFMURHP-HNNXBMFYSA-N 312.373 1.966 0 1 DDAF C[C@H]1NC(=O)c2cc(O)ccc2-n2c1nc1ccccc1c2=O 13397493 RZQWOVDHZGSLCQ-SECBINFHSA-N 307.309 1.896 0 1 DDAF biogenic Cc1ccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1 586937395 DAQUBQIPUSIXSW-JTQLQIEISA-N 319.390 1.644 0 1 DDAF COc1cc2c3c(c1)O[C@](C)(c1cc(C(=O)O)[nH]n1)[C@@H](C2)C3=O 587439062 JCXPQFZHIINYLI-FVMDXXJSSA-N 314.297 1.779 0 1 DDAF CN(C)CCOc1ccc2nc([C@H](O)C(C)(C)CO)[nH]c2c1 586902065 WZCXVKNCWJSETJ-AWEZNQCLSA-N 307.394 1.555 0 1 DDAF CC(=O)O[C@@H]1C=C[C@]2(CO1)NCCc1c(C(=O)O)cccc12 963130977 LYLGWMJNINWCLU-GDBMZVCRSA-N 303.314 1.201 0 1 DDAF N[C@H](C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)O)C(=O)O 13491594 GQABRDHHPWMKNE-CABCVRRESA-N 315.325 1.988 0 1 DDAF CN(C)CCc1c[nH]c2ccc(C[C@H]3CNC(=O)N3C)cc12 13603524 OIDYXNYNUMGYDH-AWEZNQCLSA-N 300.406 1.838 0 1 DDAF CNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(C(C)=O)c1 169317257 NXPVJAFOKODAST-ZDUSSCGKSA-N 323.393 1.378 0 1 DDAF CCc1nn(C)c2c1C(c1ccc(F)cc1)=NCC(=O)N2C 169335508 VAEIRYSIXOWHKA-UHFFFAOYSA-N 300.337 1.935 0 1 DDAF O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCC(O)CC1 169348450 KDBHYQXLMXVPHT-ZPUQHVIOSA-N 301.342 1.968 0 1 DDAF CNC(=O)c1ccc(Cc2n[nH]c(=O)c3c2CCCC3)s1 167276215 UNQHSTCEHPMFKP-UHFFFAOYSA-N 303.387 1.661 0 1 DDAF Cc1[nH]nc2cnc(-c3cncc(N4CCC[C@H](N)C4)n3)cc12 205251063 RHPICMXYCWKCLD-NSHDSACASA-N 309.377 1.651 0 1 DDAF Cc1cn(Cc2ccccc2)c(O)nc1=NCCCN(C)C 1857572698 SEHGADUJFLNHNN-UHFFFAOYSA-N 300.406 1.798 0 1 DDAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(C(C)=O)cc3CC[C@H]12 3798188 AXAVDGSQIPZJCF-CABCVRRESA-N 302.330 1.665 0 1 DDAF CCOC(=O)c1ccc(C(=O)[C@@H](C(C)=O)C(=O)OC(C)(C)C)[nH]1 102923018 GEYCSZOCARDDNG-GFCCVEGCSA-N 323.345 1.921 0 1 DDAF COc1ccc(CCNC[C@@H](O)COc2ccccc2O)cc1 26296079 XGSQNDGSBFSBGT-OAHLLOKOSA-N 317.385 1.973 0 1 DDAF COC(=O)[C@H]1c2c(oc3cccc(O)c3c2=O)OC=C(C)[C@@H]1O 2356566936 ZVXAKJJCBHYGDD-AAEUAGOBSA-N 318.281 1.412 0 1 DDAF CS(=O)(=O)Oc1ccc2nc(O)n(C3CCCCC3)c2n1 118269522 FBRFLFBYZFOUCO-UHFFFAOYSA-N 311.363 1.981 0 1 DDAF C/C(=C/C=C\C=C\[C@H](O)c1cnco1)[C@H](O)C(C)(C)C(N)=O 34644829 OBCMTGWLFRNQNW-ZMWMQSOXSA-N 306.362 1.639 0 1 DDAF CC[C@H](C)Oc1cc(NC(C)=O)c(NC(=N)N)cc1C(=O)OC 40956583 LQWZRBUXUMYMNY-QMMMGPOBSA-N 322.365 1.914 0 1 DDAF CCOC(=O)[C@H]1CCC[C@H]1Nc1ncnc2c(=O)[nH]ccc12 96285199 YAUYCJIGEHJBEL-GXSJLCMTSA-N 302.334 1.462 0 1 DDAF CC1CCC(NS(=O)(=O)Cc2nc3ccnc(N)c3[nH]2)CC1 586952098 BZXZBBQWDJYYKB-UHFFFAOYSA-N 323.422 1.538 0 1 DDAF COC(=O)Nc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cn1 587245467 UELBBOIVCQOTKE-UHFFFAOYSA-N 302.250 1.004 0 1 DDAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2c(O)ncnc2[nH]1 587226350 YUMJWGQJZDXCGF-SECBINFHSA-N 313.317 1.142 0 1 DDAF CC(C)Oc1ccc2nc(CCOCCOCCN)[nH]c2c1 587246873 XVZMODLKEVELNY-UHFFFAOYSA-N 307.394 1.885 0 1 DDAF O=C(NCCc1cnc2nc(O)nc(O)c2c1)C1CCCC1 587553833 HPLROEOIHSCTRZ-UHFFFAOYSA-N 302.334 1.285 0 1 DDAF CN(C)C(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1 1857546574 QYKCZLUVGUGEFN-UHFFFAOYSA-N 324.427 1.741 0 1 DDAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1nc(-c2ccccc2)n[nH]1 18158669 NQUIAPOZNBJGAP-MPZDIEGVSA-N 306.325 1.783 0 1 DDAF O=C(NCCCCc1ccccc1)n1c2c(oc1=O)CCNC2 1857596860 DPMZWCLDLCUYON-UHFFFAOYSA-N 315.373 1.668 0 1 DDAF O=C(O)C1CCN(c2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1 2867 RINWLCAZPLOPLJ-UHFFFAOYSA-N 312.329 1.705 0 1 DDAF CCCC[C@H](C=C[C@@H]1OC(=O)C[C@@H](OC)[C@@H]1O)OC(C)=O 2356336008 GKKOQWIEKASIGY-QVHKTLOISA-N 300.351 1.356 0 1 DDAF CC(C)N[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(C(C)C)n1 2356288653 IMFQXLUQFOHBIC-JONQDZQNSA-N 307.438 1.498 0 1 DDAF Oc1c([C@H](c2cccs2)N2CCOCC2)sc2ncnn12 22610164 YVOKETXNMLNVRD-JTQLQIEISA-N 322.415 1.980 0 3 DDAF O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCCn1ccnc1 26379158 JCPFGGZAUKHNFY-UHFFFAOYSA-N 304.737 1.630 0 1 DDAF CCN(CC)CCNC(=O)Nc1c(C)oc2ncn(C)c(=O)c12 20847850 FAGNJMDSUBHZPP-UHFFFAOYSA-N 321.381 1.298 0 1 DDAF O=C1CCC(=O)N1CC[C@H]1CC(c2ccc(O)c(F)c2)=NO1 43071796 QBGLVEXGOZXCRT-JTQLQIEISA-N 306.293 1.563 0 1 DDAF CC(=O)OCC1=C2[C@@H](O)CC(C)=C=CC/C(C)=C/[C@H]2OC1=O 238736519 VNZHIFPZRMAPQW-YKJHVPOUSA-N 304.342 1.974 0 1 DDAF COC(=O)/C=C\CNC(=O)c1c(C)n(C)c2ccc(OC)cc12 263620518 HNSHUPGGAGLETK-WAYWQWQTSA-N 316.357 1.954 0 1 DDAF in-vitro CCCCN(C)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C 618013948 FEKFWZBAWVBBPP-DVOMOZLQSA-N 318.421 1.453 0 1 DDAF COc1ccc(CCSc2nc3c(O)nc(N)nc3[nH]2)cc1 299831032 ISZMICRPVFDXDP-UHFFFAOYSA-N 317.374 1.984 0 1 DDAF CNCc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@@H]3C 473243834 BTVJJHBCGIOBBF-ZETCQYMHSA-N 306.293 1.512 0 1 DDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cccnc2[nH]1 586951080 HPOHYZGWRGKNBF-UHFFFAOYSA-N 309.376 1.761 0 1 DDAF CCOC(=O)Cc1ccc2nc(/C=C/S(C)(=O)=O)[nH]c2c1 586926351 NQDNSHZYAPYFMK-VOTSOKGWSA-N 308.359 1.684 0 1 DDAF Cc1cc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c2cc1Br 586890661 OHSOWXBLWCUUMB-DTWKUNHWSA-N 315.123 1.113 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1csc(N)n1)O2 587412596 JLCFNYPLWRVLAK-AWEZNQCLSA-N 319.342 1.561 0 1 DDAF COc1cc(-c2nc3c(O)nc(O)nc3[nH]2)cc(OC)c1O 587786362 SSHXYRGGQDMKDM-UHFFFAOYSA-N 304.262 1.154 0 1 DDAF Cc1c(O)ccc2c1[C@]1(C[C@@H](C(=O)O)C1(C)C)N[C@H](C(=O)O)C2 963556577 XNPOHVPQGYEGEB-DINDLPBHSA-N 319.357 1.626 0 1 DDAF CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C 13522399 DKZBKKHAGYCGJG-UHFFFAOYSA-N 317.389 1.924 0 1 DDAF CC(=O)N1C[C@H]2CN(Cc3cccnc3)CCN2C(C)(C)C1 2356302851 GMSBEZNHMXKRBI-MRXNPFEDSA-N 302.422 1.209 0 1 DDAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)n1c(=O)n(C)c3ccccc31)C2 100649495 CACTWHPVMJYETL-VXGBXAGGSA-N 315.373 1.950 0 1 DDAF O=C(NCCNC[C@@H](O)c1ccccc1)c1ccc(O)cc1 40641554 SEDMRGVGIPAUEV-MRXNPFEDSA-N 300.358 1.445 0 1 DDAF CCC1=C(C)[C@@H](C(=O)n2nc(C)cc2C)[C@@](N)(C(=O)O)S1 40405470 RSGJICOLPNNPGD-FZMZJTMJSA-N 309.391 1.927 0 1 DDAF COc1c([C@H]2COc3cc(O)ccc3C2=O)ccc(CO)c1O 95620872 NAOWONDUKAFFFO-CYBMUJFWSA-N 316.309 1.958 0 1 DDAF endogenous,in-man O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@@H]3[C@H]5[C@@H]4[C@H]31)N2Cc1ccc2c(c1)OCO2 254085966 AVNYJOIRGGOFFW-GBQQTITBSA-N 309.365 1.676 0 1 DDAF OC[C@H](O)[C@@H](O)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586890366 NVZQLXXAEKNBOI-IONNQARKSA-N 310.659 1.622 0 1 DDAF CC[C@@H]1CNC(=O)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442488 YFOKPVCBYDXPEA-ILMHXZGMSA-N 301.342 1.728 0 1 DDAF COc1ccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2c1 587260571 UVWDQXWQOJWQBC-ZDUSSCGKSA-N 310.357 1.913 0 1 DDAF CN(C)S(=O)(=O)c1cccc2nc(COC(F)(F)F)[nH]c12 587125797 VCWYVOCRAAFIBG-UHFFFAOYSA-N 323.296 1.850 0 1 DDAF Cc1cc2c(cc1O)[C@](C)([C@@H]1CC[C@@H](N)C1)N[C@H](C(=O)O)C2 963475052 ZQMQKWBUQHPPSS-WOKLECCJSA-N 304.390 1.642 0 1 DDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(CCNc3ncccc32)N1 962911904 ZZZXOCRKICRXOK-WMLDXEAASA-N 313.332 1.879 0 1 DDAF CCOC(=O)Cc1nc2nc(C)c(Br)c(O)n2n1 33571 QGFDMMTUUCJVBO-UHFFFAOYSA-N 315.127 1.006 0 1 DDAF COc1ccc(CN2CCOC[C@@H](Oc3cnccn3)C2)cc1 2356286805 AFSQTPLQPXIRNG-INIZCTEOSA-N 315.373 1.765 0 1 DDAF CC(=O)C(C(C)=O)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1 102986603 JDWNJTKXDUWOIJ-RTXFEEFZSA-N 300.351 1.452 0 1 DDAF O=C(CCN1C(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccn1 104296352 UHGLPQCRVSPWKI-YIKOMLBNSA-N 311.341 1.217 0 1 DDAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@@H]2c1ccccc1F 71341399 NDXDNTGFQFEPJN-CZUORRHYSA-N 306.289 1.930 0 1 DDAF Nc1c(C2=NCCN2)cnn1-c1ccc(Br)cc1 73167654 QCLPUTBXENNSJH-UHFFFAOYSA-N 306.167 1.567 0 1 DDAF O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)Cc1cccnc1 45347483 AOLFJVDCFAXDOZ-HNNXBMFYSA-N 307.353 1.494 0 1 DDAF COc1cc2c(cc1OC[C@@H](O)CN(C)C)CO[C@H](C)C2=O 96908409 GAAORBIVKNARMM-PWSUYJOCSA-N 309.362 1.098 0 1 DDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NC1CCCC1 618015090 SUWKAQWXCBWJPT-GHJWDPDVSA-N 316.405 1.253 0 1 DDAF Cc1ocnc1C(=O)N(C)[C@@H]1CC[C@@H](n2ccnc2C)[C@@H]1O 299851115 XGNWPGAACPYFHF-YRGRVCCFSA-N 304.350 1.325 0 1 DDAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2c(O)nc(N)nc2[nH]1 587164529 VOXUQDZDYRLELX-JTQLQIEISA-N 302.313 1.431 0 1 DDAF COC(=O)c1ccc2nc(-c3nc(Cl)cnc3N)[nH]c2n1 587088093 RQFCMJSLMJGGLJ-UHFFFAOYSA-N 304.697 1.437 0 1 DDAF NS(=O)(=O)Cc1ccc(-c2nc3nc(Cl)ncc3[nH]2)cc1 586930236 OJRBARAAPGORKI-UHFFFAOYSA-N 323.765 1.462 0 1 DDAF N[C@@H](CP(=O)(O)O)c1nc2cccc(C(F)(F)F)c2[nH]1 586921446 FMXGZIFXFJVZBA-LURJTMIESA-N 309.184 1.759 0 1 DDAF COC(=O)c1ccc2nc(-c3nnn(C)c3C(F)F)[nH]c2n1 587128705 NKMVNLKCDRXFBE-UHFFFAOYSA-N 308.248 1.478 0 1 DDAF Cc1ncsc1-c1c[nH]cc1-c1nc2c(O)nc(N)nc2[nH]1 587027800 HDLMALMPLBXCKI-UHFFFAOYSA-N 313.346 2.068 0 1 DDAF COc1cc2c3c(c1)O[C@@H](c1c(C)nc(O)nc1O)[C@@H](C2)C3=O 587436683 UEYDNNZIZDFWDH-LKFCYVNXSA-N 314.297 1.694 0 1 DDAF O=C1NS(=O)(=O)C[C@]12c1ccccc1-c1ccc(F)cc12 13446535 MUEWFGRQTIPXOU-OAHLLOKOSA-N 303.314 1.552 0 1 DDAF COc1cc2c(c3oc(C)cc(=O)c13)[C@@H](O)[C@H](O)C(C)(C)O2 15263880 XSXDDQSTQJDOPD-HIFRSBDPSA-N 306.314 1.675 0 1 DDAF biogenic Cc1cc(C(=O)N2CCOCC2)c(O)c2c1C[C@@H](C)OC2=O 1857581795 LRNXKCHIEIMGPX-SNVBAGLBSA-N 305.330 1.274 0 1 DDAF c1ccc(N=c2[nH]c(=NC3CCOCC3)c3nc[nH]c3[nH]2)cc1 1857749009 NAOKDNRCNMYMRR-UHFFFAOYSA-N 310.361 1.531 0 1 DDAF CO[C@H]1CNC[C@@H](OC)[C@@H]1Nc1nccc2cc(C)c(O)nc12 1857767969 XVRXTHYPYWDQSR-IMRBUKKESA-N 318.377 1.058 0 1 DDAF O=C(NC[C@@H]1Cn2ccnc2CO1)Nc1ccc(F)cc1F 2356369093 VDSKLCBRXWAYGO-SNVBAGLBSA-N 308.288 1.882 0 1 DDAF COc1ccc(OC)c(NS(=O)(=O)[C@H]2CCCC[C@H]2O)c1 103205659 WGLFIGPCEVWLQD-OCCSQVGLSA-N 315.391 1.749 0 1 DDAF Cn1c(=O)c2c3nc(-c4ccccc4)[nH]c3ccc2n(C)c1=O 26295087 JWNVZIAQJYESBZ-UHFFFAOYSA-N 306.325 1.781 0 1 DDAF c1cc(-c2cnc([C@H]3COCCN3Cc3cnc[nH]3)[nH]2)ccn1 2356300380 UYHNWOOTRXMMFT-OAHLLOKOSA-N 310.361 1.768 0 1 DDAF O=C(O)CCC(=O)Nc1cccnc1C(=O)Nc1nccs1 28334008 INCXLMPWRCRQMD-UHFFFAOYSA-N 320.330 1.594 0 1 DDAF CO[C@H]1C=C[C@@]23CCN([C@@H](O)c4cc5c(cc42)OCO5)[C@@H]3C1 34500218 VCFGXYUXSWZFDE-WEDJKWTGSA-N 301.342 1.707 0 1 DDAF COc1ccc(CN2C(=O)CNC(=O)[C@H]2Cc2ccccc2)cc1 71296081 KBGIXFQAJQFHDB-QGZVFWFLSA-N 324.380 1.765 0 1 DDAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(N)=O)C2)co1 82069485 NDILRAVGUKIRBO-GFCCVEGCSA-N 313.357 1.988 0 1 DDAF CC(C)SC[C@@H]1CN(Cc2c[nH]c3c2NC=N[C@H]3N)C[C@H]1O 253837960 ZAMSDCKJWFVBTO-YWPYICTPSA-N 323.466 1.360 0 1 DDAF CC(=O)N1CCCn2nc(C[S@@](=O)c3ccccc3)cc21 473148699 HCHSPNPEJQQEFP-OAQYLSRUSA-N 303.387 1.948 0 1 DDAF Nc1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cn1 587652401 RBLVVOAXCHDCDZ-UHFFFAOYSA-N 300.705 1.716 0 1 DDAF CC(=O)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1 584905268 YZUQRESBRMOGBQ-UHFFFAOYSA-N 308.385 1.961 0 1 DDAF in-vitro N=c1[nH]cc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)nc-2[nH]1 587052377 QUQHVEIOLUBTMV-MRVPVSSYSA-N 304.741 1.319 0 1 DDAF Cc1ccnc2[nH]c([C@H](C)NS(=O)(=O)c3cnn(C)c3)nc12 586939919 UFOARAYGDGRKPF-VIFPVBQESA-N 320.378 1.039 0 1 DDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(F)c(F)c(F)c2[nH]1 587971115 TZPIODIGHUXLGB-FPFOFBBKSA-N 300.192 1.479 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)Oc1ccccc1 13153522 ROUFGCVCZAEZFE-UIWYYIFQSA-N 323.348 1.645 0 1 DDAF COc1ccc2occ(C[C@H]3SC(=O)NC3=O)c(=O)c2c1 169327859 FTIWULLCPLATCL-LLVKDONJSA-N 305.311 1.696 0 1 DDAF COc1ccc(Cc2c(C3CC3)nc3[nH]c(=N)[nH]n3c2=O)cc1 1857559326 ZWVDZTWGUSUJQB-UHFFFAOYSA-N 311.345 1.307 0 1 DDAF NCCCCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O 26734218 OHTSDTQTQRKNEN-UHFFFAOYSA-N 312.373 1.254 0 1 DDAF CC(C)[C@H]1C(=O)N[C@H](CO)C[C@H]2CNc3cccc(c32)N1C 27180801 JWVXPOMGWPAEAJ-MKBNYLNASA-N 303.406 1.537 0 1 DDAF COc1c(O)ccc2c1=CN1CCc3cc4c(cc3[C]1C=2)OCO4 2356864180 SIWRWGMNOMKIKV-UHFFFAOYSA-N 322.340 1.100 0 1 DDAF COc1cccc(SC(=O)N[C@H](CCC(=O)O)C(=O)O)c1 28015075 DXAKNTAIFSEKGS-SNVBAGLBSA-N 313.331 1.815 0 1 DDAF CO[C@H]1CC=C2CCN3CCC[C@]4(CO)OC(=O)C=C4[C@]23C1 238739239 SSUDSSITGZKVST-XKQJLSEDSA-N 305.374 1.174 0 1 DDAF CN(C)C(=O)CO[C@H]1CN(Cc2ccsc2)[C@H]2COC[C@@H]12 299842282 FLHAFAOVCSOMGO-RDBSUJKOSA-N 310.419 1.052 0 1 DDAF Cc1cccc(Cn2cc(COC(=O)N3CCOCC3)nn2)c1 203463024 GPSWZKFOVQQWCI-UHFFFAOYSA-N 316.361 1.604 0 3 DDAF CN(C)C(=O)c1ccc2nc(-c3nnn(C)c3C(F)F)[nH]c2c1 587129505 XDFJPHLQVBRZJU-UHFFFAOYSA-N 320.303 1.998 0 1 DDAF CC(C)n1nc(NC(=O)c2cscn2)c2c(N)ncnc21 1772599971 BKCKODXWBULGRK-UHFFFAOYSA-N 303.351 1.698 0 1 DDAF Cn1cc(CC[C@@](N)(C(=O)O)[C@H]2C[C@@H]2C(=O)O)c2ccccc21 13777345 HTCOBNYITGJGFH-DCGLDWPTSA-N 316.357 1.614 0 1 DDAF Cc1ccc(C(=O)Nc2ccc3c(=O)n(O)c(O)nc3c2)cc1 1857621112 MUBHEVSVRBLQPM-UHFFFAOYSA-N 311.297 1.900 0 1 DDAF CC[C@H](O)CNC(=O)[C@]1(C)CON=C1c1ccc(Cl)cc1 768565 QMRZMXNIDGYFDT-SWLSCSKDSA-N 310.781 1.968 0 1 DDAF O=C1N[C@H]2C=CN(Cc3ccccc3)C=C2C(=O)N2CCC[C@@H]12 1608149 RAHXHGJEWIAXII-HOTGVXAUSA-N 309.369 1.389 0 1 DDAF Cc1csc2nc(CNC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cn12 4033760 JNWQGDIZBYYIHC-NEPJUHHUSA-N 319.386 1.987 0 3 DDAF CCCNC(=O)Cn1ncn2c(cc3sc(CC)cc32)c1=O 6749537 JNIYFLPFOPJCSR-UHFFFAOYSA-N 318.402 1.799 0 1 DDAF CSC[S@@](=O)C[C@H](CO)NC(=O)/C=C/c1ccccc1 26997855 BOWHOBDPCRXTAM-GYHBZHIHSA-N 313.444 1.246 0 1 DDAF C[C@@H]1O[C@H](OCCCCCCCCC(=O)O)[C@H](O)C[C@@H]1O 2356541674 WGGIJTBDSYSSPD-XPCVCDNBSA-N 304.383 1.675 0 1 DDAF COc1ccc(CN2CCOC[C@@H](OCC(=O)N(C)C)C2)cc1 2356681853 ICYRZCSOXVPRLZ-INIZCTEOSA-N 322.405 1.001 0 1 DDAF CN(c1ccnc(C#N)c1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149037374 CAGMYACDPWIQDW-CQSZACIVSA-N 319.372 1.940 0 1 DDAF O=C(O)c1cc(O)n(-c2c[nH]cc(Br)c2=O)c1O 587940631 JLAOUIDMJFETOL-UHFFFAOYSA-N 315.079 1.038 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3CN[C@H](C(=O)O)[C@H]3C1)O2 587400828 PGTGWCMWKQRQOP-UIFXYXIWSA-N 316.357 1.364 0 1 DDAF O=C1c2ccc(O)cc2OC(CO)(CO)[C@@H]1c1ccc(F)cc1 587359514 YSSZXRXELLKNMM-OAHLLOKOSA-N 318.300 1.614 0 1 DDAF CN[C@@H](c1cccnc1)c1nc2ccc(-n3cnnn3)cc2[nH]1 587224196 GHCOZYUYAYOISJ-AWEZNQCLSA-N 306.333 1.242 0 1 DDAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cnon2)N1 962967602 BMSXBGBILLSKAK-RDDDGLTNSA-N 315.663 1.690 0 1 DDAF C[C@H]1C(=O)OC=C[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962934164 VHTBXHVIKGFITR-APPDUMDISA-N 300.358 1.436 0 1 DDAF CN1CCN(c2nc(N)nc(Cc3ccc(Cl)cc3)n2)CC1 1772634826 ZPWOVXTUXQRYTL-UHFFFAOYSA-N 318.812 1.450 0 1 DDAF CCCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](C(F)F)C2 13687022 TWGLQKUHIUPIRW-GFCCVEGCSA-N 304.362 1.654 0 1 DDAF CC(C)c1nccc(C[C@@H]2[C@H](NC3CCC3)C[C@@H](O)[C@H]2CO)n1 2356414139 POCNCXDTSVABIS-MWDXBVQZSA-N 319.449 1.643 0 1 DDAF O[C@@H](CNCCc1ccccc1)Cn1nnnc1-c1ccccc1 6822663 XFKQFEYRYKBEGS-KRWDZBQOSA-N 323.400 1.533 0 1 DDAF O=C(Cc1ccccc1)NCC(=O)c1nc(C(=O)O)cs1 29125662 GSGGJUYXOAAERP-UHFFFAOYSA-N 304.327 1.383 0 1 DDAF CC(C)NC[C@@H](O)COc1ccc(CCn2cncn2)cc1 27558845 AAEBOWDYLODFEZ-OAHLLOKOSA-N 304.394 1.259 0 1 DDAF O=S1(=O)c2ccc(Br)cc2O[C@@H]2CCN1C2 72121373 OSAUZUYFVLJNAL-MRVPVSSYSA-N 304.165 1.605 0 1 DDAF O=C(O)CNC(=O)c1cn2cc(-c3ccc(F)cc3)ccc2n1 40576491 KCCMWTLQRVXJJA-UHFFFAOYSA-N 313.288 1.955 0 1 DDAF CC[C@H](C)[C@@H](CO)NS(=O)(=O)Nc1ccc(Cl)cc1 40845630 YHDPOHPAXZSIDV-JOYOIKCWSA-N 306.815 1.993 0 1 DDAF CC(=O)OC[C@]12C[C@@H]3[C@H](C)C(=O)O[C@@H]3C[C@H](C)[C@@H]1CC[C@@H]2O 238772709 BOFZNMVBJOLPBH-XVRFGDJJSA-N 310.390 1.914 0 1 DDAF C[C@H](NC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C)C1CC1 618012448 KLYIPJQNWKSCAZ-GPMKHBRKSA-N 316.405 1.109 0 1 DDAF CCCc1c(O)ccc2c1O[C@]1(CCN[C@H](C(=O)O)C1)CC2=O 587486770 UDPLWOCQQGMPMB-SJCJKPOMSA-N 319.357 1.885 0 1 DDAF CC[C@@]1(C(N)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581611 WQJRVOXRCKLCSX-CXAGYDPISA-N 313.309 1.988 0 1 DDAF O=C1CSC[C@@H](c2nc3cc(C(F)(F)F)cnc3[nH]2)N1 587042861 HVGZAUQAYQVFOA-ZETCQYMHSA-N 302.281 1.881 0 1 DDAF Nc1ncnc2[nH]c(CSc3ncccc3C(=O)O)nc12 586968140 KHCODWVKAQHTAN-UHFFFAOYSA-N 302.319 1.321 0 1 DDAF O=[S@@](CCNC[C@@H](O)COc1ccccc1)c1ccccc1 169345699 LQPGNTVTIGBWIQ-QRQCRPRQSA-N 319.426 1.824 0 1 DDAF COc1ccccc1-c1cn2c(n1)CO[C@H](CNC(C)=O)C2 2356367046 VDOKHWZOZOFJAC-GFCCVEGCSA-N 301.346 1.594 0 1 DDAF O=C1CO[C@@H]2CN(Cc3ccncc3)C[C@@H]2N1Cc1cccnc1 2356286426 UJBMDUFEIQSRTE-DLBZAZTESA-N 324.384 1.088 0 1 DDAF CC(C)[C@@H](N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)O 27740089 TZMPMORBGNAGGL-HZPDHXFCSA-N 314.385 1.935 0 1 DDAF COc1cc([C@@H](C)CCOC(=O)[C@H]2CCC(=O)N2)oc(=O)c1C 2356687227 IRPCTYMYWHNQOF-GXSJLCMTSA-N 323.345 1.272 0 1 DDAF CC(C)c1[nH][nH]c(=O)c1Cc1ccc(NC(=O)CCN)cc1 95584943 VYFZVVCMJKSVBZ-UHFFFAOYSA-N 302.378 1.705 0 1 DDAF O=c1nc[nH]c2cc3[nH]c(NCCN4CCCCC4)nc3cc12 98208356 NFLZHTAOFKJMSG-UHFFFAOYSA-N 312.377 1.697 0 1 DDAF in-vitro CCOc1ccc2[nH][n+](=O)c3c(Br)cnn3c2c1 377797804 UCEORXUCBTYOCY-UHFFFAOYSA-N 310.131 1.891 0 1 DDAF O=C1c2ccoc2CC[C@H]1Cc1nc2c(O)nc(O)nc2[nH]1 586906271 ALWNBLZRYDCASU-LURJTMIESA-N 300.274 1.345 0 1 DDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3nccc(N)c3[nH]2)c1 586935481 HOPAGLYDQKLYQY-UHFFFAOYSA-N 320.378 1.222 0 1 DDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](O)CO)N1 587825321 GYFABKQQSFVVEH-LNCSFIOASA-N 304.159 1.517 0 1 DDAF CCCc1c(O)ccc2c1O[C@@H](CNS(C)(=O)=O)CC2=O 587489351 UTHIEUPZHGFHBS-SECBINFHSA-N 313.375 1.228 0 1 DDAF O=C1c2c(cc3c(c2O)OCO3)O[C@H](c2ccccc2)[C@H]1O 14728418 WVADKXWSLHLDCL-LSDHHAIUSA-N 300.266 1.798 0 1 DDAF endogenous,in-man C/C=C/O[C@@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 17254930 RSCYQPRGEVQBEZ-YZEHTDSKSA-N 300.351 1.933 0 1 DDAF COc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 13580731 MGIDLYMCJUPDJL-UHFFFAOYSA-N 308.297 1.335 0 1 DDAF O=C(NCCOCc1ccccc1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 4197319 MAWDMRLVNVNITK-UGUYLWEFSA-N 315.369 1.842 0 1 DDAF CCc1nnc(NC(=O)CSc2nnc3ncccn23)s1 4410730 KPMSPLRGKJBXET-UHFFFAOYSA-N 321.391 1.269 0 3 DDAF COc1ccc2c(c1)O[C@@H]1Oc3cc(O)cc(O)c3C(=O)[C@]21O 2356383262 HCJSOAMZXSBLRM-HZPDHXFCSA-N 316.265 1.288 0 1 DDAF COc1c(O)ccc([C@H]2COc3cc(O)cc(O)c3C2=O)c1O 2356399575 ZJCDKORWZBNCCJ-SECBINFHSA-N 318.281 1.877 0 1 DDAF C[C@H]1CC(=O)O[C@H](C)CC(=O)Cc2cc(O)cc(O)c2C(=O)O1 2356842766 MXVPKZLJHGRLDD-BDAKNGLRSA-N 322.313 1.480 0 1 DDAF CC(C)(O)[C@@H](O)COc1c2c(cc3oc(=O)ccc13)OCO2 1631786 RDPGEFVUMRTSBB-NSHDSACASA-N 308.286 1.032 0 1 DDAF biogenic CC1(C)COC(CCN[C@@H](Cc2ccc(O)cc2)C(=O)O)OC1 40380344 VRUZXPIWCIEZHO-AWEZNQCLSA-N 323.389 1.767 0 1 DDAF NS(=O)(=O)Oc1ccc(NC(=O)NCc2ccccc2)cc1 96258390 FKGXDNDHTBWNCM-UHFFFAOYSA-N 321.358 1.591 0 1 DDAF COC1CCC2(CC1)Cc1ccccc1[C@@]21N=C(N)N(C)C1=O 140726392 VZRZTNGBCNWFOM-SYGMWZTRSA-N 313.401 1.800 0 1 DDAF COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@H](O)C=C3CCN(C2)[C@H]31 238772621 SAQBCDZRDUPHCG-VJUNAUMWSA-N 303.358 1.037 0 1 DDAF N[C@@H](CC[P@](=O)(O)Cc1cccc([N+](=O)[O-])c1)C(=O)O 149443172 PJAHYIYYMNZBLN-JTQLQIEISA-N 302.223 1.167 0 1 DDAF Nc1ccccc1NC(=O)c1ccc(N2C[C@H]3C[C@H]2CN3)nc1 261181088 WDPBIGFWZKRZAX-OLZOCXBDSA-N 309.373 1.467 0 1 DDAF NC(=O)c1ccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)cc1 473081296 BYCSOAJMBZIGHO-UHFFFAOYSA-N 308.297 1.731 0 1 DDAF CCc1ccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2c1 586923809 WJFXTAKHJQKWGM-UHFFFAOYSA-N 318.402 1.974 0 1 DDAF Cc1ccnc2c1CCN[C@@]2(C)c1cnc2sccn2c1=O 963073671 XNECJVVDMLSBAN-INIZCTEOSA-N 312.398 1.869 0 1 DDAF C[C@H](c1ccccc1)n1cncc1C(=O)NN1CCN(C)CC1 5503553 OPDHBNHWHZEPBM-CQSZACIVSA-N 313.405 1.385 0 1 DDAF COC1=C(OC)/C(=C/Cn2cc(-c3ccccn3)nn2)OC1=O 169328361 QABIERLQKSTVQP-SDQBBNPISA-N 314.301 1.285 0 1 DDAF O=C(CCC(=O)N1CCCC1)Nc1nnc(C(F)(F)F)s1 1295260 RUUFOGODMQNDSA-UHFFFAOYSA-N 322.312 1.898 0 3 DDAF O[C@H]1CN=C2c3ccccc3[C@](O)(c3ccc(Cl)cc3)N2C1 1856800 NBNAJQIHKIWRPS-SUMWQHHRSA-N 314.772 1.970 0 1 DDAF Cc1cc(=O)c2c(O)cc3c(c2o1)[C@@H]1C[C@H](O)CN(C)[C@@H]1O3 2356393972 ZGYYRIFGZCPVAE-OMQMVUIESA-N 303.314 1.306 0 1 DDAF CN1C[C@H]2C(=O)[C@H](C1)[C@H](c1ccccn1)N(C)[C@@H]2c1ccccn1 100015752 PPWRNXJJIWDLMG-DTDBQYNISA-N 322.412 1.951 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1[C@H]2C[C@@H]3CN(C2)C[C@@H]31 26262900 MRKYTIJPEALHEE-TUMZMVEJSA-N 321.808 1.611 0 1 DDAF O=c1n(-c2ccc(Br)cc2)c(=O)n2n1CCCC2 34064390 NDGQNNXSLFWYFJ-UHFFFAOYSA-N 310.151 1.357 0 1 DDAF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=C1C=C[C@](C)(O)[C@@H]12 15060054 ZUVGPNXZXSQDBI-HNLJFRNMSA-N 304.342 1.673 0 1 DDAF biogenic COc1ccccc1[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O 473155170 PQHSLYFMDKGODY-JKSUJKDBSA-N 302.282 1.784 0 1 DDAF O=C([C@H]1CC[C@H]2[C@@H](CCN2C2CCCCC2)O1)N1CCOCC1 299843393 RARPKQIGDUXZFR-GVDBMIGSSA-N 322.449 1.800 0 1 DDAF CCOC(=O)[C@@H](CCOC)c1ccc2c(O)nc(O)nc2n1 587558833 CWICSTGGAPYFIU-QMMMGPOBSA-N 307.306 1.119 0 1 DDAF COc1cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2cn1 587141007 MHZPVTKVWQFRDO-UHFFFAOYSA-N 322.321 1.420 0 1 DDAF NS(=O)(=O)c1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587085046 MZFBZARDYISUBL-UHFFFAOYSA-N 309.738 1.321 0 1 DDAF Cc1cc2c(cc1O)C1(CCC(C(=O)O)CC1)N[C@H](C(=O)O)C2 963492533 RPYQSCOSXLUUSF-LBCLYVMASA-N 319.357 1.770 0 1 DDAF O=C(Nc1ccc2c(c1)OCCO2)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O 13153638 QSQNZABPAGTEFF-KTJYFRGRSA-N 315.325 1.919 0 1 DDAF COc1cc2c(cc1O)[C@@]1(COc3cc(O)cc(O)c3C1=O)C2 14611371 UVAGPWQTXXDQIY-KRWDZBQOSA-N 314.293 1.881 0 1 DDAF endogenous,in-man C[C@@H]1NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O 1857619300 GKLJAAFACDWDED-GUYCJALGSA-N 324.380 1.811 0 1 DDAF N=CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 58558902 VCUQNXOJJSWCPU-QXULXFAOSA-N 302.374 1.908 0 1 DDAF CC(C)NC[C@H](O)COc1ccc(OCn2ccnn2)cc1 27560469 HSNGLZPIAQZPBQ-ZDUSSCGKSA-N 306.366 1.052 0 1 DDAF CC(C)S(=O)(=O)c1ccc(Cl)cc1[C@@H]1NC(=O)NC1=O 28222391 LEBBTVSIKGGRGD-JTQLQIEISA-N 316.766 1.403 0 1 DDAF COC(=O)c1cc(OC)c(O)c2oc3c(c(=O)c12)CO[C@@H](C)C3 2356470923 IDMHVJFKTOQOTJ-ZETCQYMHSA-N 320.297 1.755 0 1 DDAF CC(=O)OCC1=C2[C@@H](O)CC(C)=C=CCC(C)=C[C@H]2OC1=O 2356620509 VNZHIFPZRMAPQW-ACVVUDNISA-N 304.342 1.974 0 1 DDAF O=c1c(-c2ccc3c(c2)OCO3)ccc2n1C[C@@H]1CNC[C@H]2C1 88385684 ATFUSKXJETVOBY-WCQYABFASA-N 310.353 1.951 0 1 DDAF CO[C@H]1[C@H](C)O[C@@H](Oc2cccc3ccc(C)nc23)[C@H](O)[C@@H]1O 238789166 NHHUXSOGTKRKOI-DXJAZKPLSA-N 319.357 1.404 0 1 DDAF CNCCN1C(=O)[C@H](c2ccccc2)Oc2ccc(CO)cc21 238733698 SDFVPHFZDLSFHZ-KRWDZBQOSA-N 312.369 1.865 0 1 DDAF O=C1[C@H]2CCCC[C@H]2C(=O)N1n1c(-c2ccccc2)n[nH]c1=O 95549905 VDFUFYHSFSWOLQ-TXEJJXNPSA-N 312.329 1.050 0 1 DDAF O=C1[C@H]2CN(Cc3ccoc3)C[C@@H]2CN1CCN1CCCC1 299841914 BMQWVXWNWJYIKP-CVEARBPZSA-N 303.406 1.266 0 1 DDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H](N)NO)N1 587749984 QXYWHANCDJFFGE-KKIHLJRUSA-N 318.190 1.601 0 1 DDAF C[C@@H](F)[C@H](N)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587122789 GSAAIHMCONAPDT-SCZZXKLOSA-N 316.340 1.980 0 1 DDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1 587970550 KAZZKCLCGWAVNL-ZXFHETKHSA-N 316.100 1.764 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(C[C@H]4C[C@@H](O)[C@@H](C1)N4C)[C@@H](C2)C3=O 587436460 RKOYAUCOKGOLNJ-OTBRBSNQSA-N 315.369 1.409 0 1 DDAF CCOC(=O)Cc1ccc2nc([C@H](O)C(C)(C)CO)[nH]c2c1 586901415 PVEJNYOOSNOIKS-AWEZNQCLSA-N 306.362 1.720 0 1 DDAF COC(=O)[C@H](C)NC(=O)[C@H](C)n1sc2ccccc2c1=O 1772615468 DOLBKLOJGXBMRB-IUCAKERBSA-N 308.359 1.302 0 1 DDAF O=C(NCC(=O)N1CCCCC1)Nc1ccc2c(c1)COC2=O 1772642006 MTDZGZWEYKUZLF-UHFFFAOYSA-N 317.345 1.491 0 1 DDAF CC[C@@H]1CN(CC(=O)N[C@@H](C)CO)Cc2cc(OC)ccc2O1 11782607 MCAGUZYIHGOCAJ-GXTWGEPZSA-N 322.405 1.165 0 1 DDAF CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NC)cc1 15952230 JBILMYYIQJRUAV-UHFFFAOYSA-N 316.317 1.198 0 3 DDAF CC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1 201438758 RXGHGDCEARCWBO-ZDUSSCGKSA-N 304.346 1.085 0 3 DDAF O=C(NO)N[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 28112036 FLVDVDSTGIFPRY-CQSZACIVSA-N 305.378 1.735 0 1 DDAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2Cc1ccc2c(c1)OCO2 101591932 AVNYJOIRGGOFFW-INKQMOTPSA-N 309.365 1.676 0 1 DDAF CCCCNC(=O)[C@@]1(C)CCCCN1C(=O)c1csnn1 61929799 YFAMFUBEDQLJOA-CQSZACIVSA-N 310.423 1.839 0 3 DDAF O=C(O)C(=O)c1c(O)c(=O)[nH]c2cc(Cl)cc(Cl)c12 27556240 IBLMCSYKDFJKSX-UHFFFAOYSA-N 302.069 1.808 0 1 DDAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCCCc1ccccc1 64512872 MOFXBJCYHSUVQU-CBBWQLFWSA-N 303.358 1.614 0 1 DDAF Cc1[nH]nc(N)c1-c1nc2ccc(S(C)(=O)=O)cc2s1 114399510 KZOFJXBFWNKTMY-UHFFFAOYSA-N 308.388 1.981 0 1 DDAF CNC(=O)c1c(-c2ccc(OC)c(OC)c2)noc1[C@@H](C)O 2356603066 WMGUDFQKVGTJQI-MRVPVSSYSA-N 306.318 1.772 0 1 DDAF O=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1ccccn1 38149976 VFGRFTWIKUUJJT-UHFFFAOYSA-N 312.373 1.282 0 1 DDAF Nc1ccc(C[C@H](C(=O)O)c2cn(C3CCNCC3)cn2)cn1 136724214 ZPMPWZIJWOLMHZ-ZDUSSCGKSA-N 315.377 1.196 0 1 DDAF CN(C(=O)C1(C#N)CC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 141961353 PFWYLRKVZUVMEZ-LLVKDONJSA-N 310.361 1.299 0 1 DDAF COC(OC)[C@]1(/C=C\N(C)C)CC(=O)c2cc(C)cc(N)c2O1 587384911 ACAWRSHRWJFKST-TUYSUELWSA-N 320.389 1.975 0 1 DDAF C[C@]1([C@@H](N)NO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582346 ZZECNIQOFHBSJV-RCBQFDQVSA-N 316.313 1.376 0 1 DDAF COCC[C@]1(CC(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444326 YZUSIMCCWBYFKX-SJKOYZFVSA-N 320.341 1.781 0 1 DDAF C[C@@H](Cc1ccc2c(O)nc(O)nc2n1)NC(=O)OC(C)(C)C 587369525 KDWQIIASXYJEKM-QMMMGPOBSA-N 320.349 1.892 0 1 DDAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1nonc1N 963630053 BHTFEAIHYBLPIM-GLEZIHRCSA-N 304.350 1.467 0 1 DDAF COC(=O)c1cn(NC(=O)[C@H]2CCCO2)c(=O)c2ccccc12 213043 FSPOHZKCHRMKLF-CYBMUJFWSA-N 316.313 1.037 0 3 DDAF CCNC(=O)[C@@]1(C)CCCN1C(=O)c1ccc(N(C)C)cc1 61929319 CCFAVBIPADZOTD-QGZVFWFLSA-N 303.406 1.883 0 3 DDAF COc1cc(OC)nc(N2Cc3ccccc3C[C@H]2C(=O)O)n1 63539448 OOWRFBNRKKYLOY-LBPRGKRZSA-N 315.329 1.510 0 1 DDAF CC1=C[C@@]2(C)O[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@H]2N=C1 28523112 UQCHPDGGNVMHGD-JTOWHCCKSA-N 310.353 1.728 0 1 DDAF CCC(=O)N1CC[C@@](C)(C(=O)NCc2cccc(OC)c2)C1 61928714 BJYUFFIRTLZXFL-QGZVFWFLSA-N 304.390 1.960 0 3 DDAF CCNC1=C(C(=O)OCC)C2=NCCN2C(c2ccccc2)=N1 45314697 NBERKEKUAUBGDF-UHFFFAOYSA-N 312.373 1.545 0 1 DDAF COc1cc(C)ccc1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 98209182 IYWLAEKOIQXEIN-CYZMBNFOSA-N 318.262 1.304 0 1 DDAF in-vitro CCCCCCSCC(P(=O)(O)O)P(=O)(O)O 95585545 MICBGHWLWMYXPJ-UHFFFAOYSA-N 306.257 1.981 0 1 DDAF O=C(C1CCOCC1)N1CC[C@H]2[C@@H]1CCN2c1nncs1 299842553 RZJLAKQABFYXMY-RYUDHWBXSA-N 308.407 1.144 0 1 DDAF COC(=O)c1cc2[nH]c(-c3cc(F)cnc3OC)nc2cn1 587176583 WWNIPCXWYWTRAK-UHFFFAOYSA-N 302.265 1.954 0 1 DDAF COc1ccc(S(=O)(=O)Cc2nc3cnccc3[nH]2)cc1 586919980 BIUAOPYTCNUMPD-UHFFFAOYSA-N 303.343 1.940 0 1 DDAF COC(=O)c1csc(-c2ccc3c(O)nc(O)nc3n2)c1 587562623 HWVMJPYZEQVMCZ-UHFFFAOYSA-N 303.299 1.951 0 1 DDAF N=c1[nH]c2nc(CCOc3ccc(C=O)cc3)nc-2c(Cl)[nH]1 587566564 TUQPUAIUOSNPOT-UHFFFAOYSA-N 317.736 1.804 0 1 DDAF CCS(=O)(=O)c1ccc2nc(Cc3ccc(N)nc3)[nH]c2c1 587254119 GPGHKLSYFSDTNV-UHFFFAOYSA-N 316.386 1.925 0 1 DDAF COC[C@@]1(CC(=O)C(C)C)NCCc2nc3ccccn3c21 962983775 MKYBTTAXRPKWJY-QGZVFWFLSA-N 301.390 1.937 0 1 DDAF S=C1NN[C@@H]([C@H]2NCCc3cccc(-c4ccccc4)c32)N1 962661890 LACGPGJEAZVVKC-HOTGVXAUSA-N 310.426 1.849 0 1 DDAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)CSCC(=O)O 2356321040 ITXZLQRQKAXOJH-SRVKXCTJSA-N 300.424 1.041 0 1 DDAF COCCNC(=O)c1onc(-c2ccc(OC)cc2)c1[C@@H](C)O 2356384855 CWYRDYYVGCTGFV-SNVBAGLBSA-N 320.345 1.780 0 1 DDAF CC(C)C[C@H](N)C(=O)N[C@@H](C1CCCCC1)P(=O)(O)O 26290794 USKDACYAQRPCIN-WCQYABFASA-N 306.343 1.560 0 1 DDAF CCCCCCN[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(C)n1 2356744548 QCEUPPCHWSYKIX-MLHJIOFPSA-N 321.465 1.855 0 1 DDAF c1cc2[nH]cc(CCCN3CCNCC3)c2cc1-n1cnnc1 22446217 OOQZMTKUJVKASW-UHFFFAOYSA-N 310.405 1.586 0 1 DDAF CN1[C@@H](C(=O)O)CS[C@H]1[C@@H]1CSC(c2ccccc2O)=N1 71757922 NYBZAGXTZXPYND-CWSCBRNRSA-N 324.427 1.712 0 1 DDAF in-vitro CN1[C@H](C(=O)NCc2ccc(F)cc2Cl)CCS1(=O)=O 43205864 ONAPJQQOGCQDEI-NSHDSACASA-N 320.773 1.129 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)C2=CCC(C)=C2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 257791956 ZPTLTKQKVWFFNY-QNUZOPMKSA-N 306.358 1.897 0 1 DDAF endogenous,in-man Oc1nncc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c12 587075464 IYLAPGIJIMWMBT-UHFFFAOYSA-N 313.708 1.960 0 1 DDAF CCS(=O)(=O)NCCCc1nc2ccc(F)c(F)c2[nH]1 586943211 YWCRBBPZNLSWQC-UHFFFAOYSA-N 303.334 1.713 0 1 DDAF O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1C[C@H](O)[C@H](O)C1 1772622052 IPIHHLMBIDLQEF-FCVNMTFCSA-N 301.264 1.283 0 1 DDAF CCCC(=O)OCSc1ccccc1C(=O)N(C)CC(N)=O 1857534179 CTXHDFVMZJWHEN-UHFFFAOYSA-N 324.402 1.637 0 1 DDAF Cc1cccc(-n2nnc(C(=O)NCc3ccccn3)c2N)c1 424314 SRSMWECCOYBHMV-UHFFFAOYSA-N 308.345 1.483 0 3 DDAF NS(=O)(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 6583579 PYQLEJVBSUYVJC-UHFFFAOYSA-N 306.368 1.700 0 1 DDAF CNC(=S)n1nc(-c2ccc(C(F)(F)F)cc2)nc1N 26819115 UTIRFTVZGUTMJL-UHFFFAOYSA-N 301.297 1.899 0 1 DDAF O=c1c2cc(F)c(-n3ccnc3)cc2n(C2CC2)c(=O)n1O 28352068 VQFUBXYMEMBWEP-UHFFFAOYSA-N 302.265 1.060 0 1 DDAF O=C1CO[C@@H]2CN(Cc3cccnc3)C[C@H]2N1Cc1ccccn1 2356659694 OJDZIFWCJWPNCI-IAGOWNOFSA-N 324.384 1.088 0 1 DDAF COC[C@@H](C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 38242850 RWMHXAKDIXTWCN-SSDOTTSWSA-N 303.771 1.435 0 1 DDAF Nc1ncc(Br)nc1N1CCC(C(=O)O)CC1 74387857 XBPCCYAQAPXTHT-UHFFFAOYSA-N 301.144 1.122 0 3 DDAF CC(C)[C@@H](CO)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82082003 RZJHVVZBTABFOU-LLVKDONJSA-N 318.329 1.817 0 1 DDAF C[C@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cn[nH]c4)cc3n2C1 147853865 LDDXDWJIZRKLBR-JTQLQIEISA-N 323.356 1.996 0 1 DDAF CN(c1cccc(C#N)n1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 143303073 DKFDJOXMHHYUSX-CYBMUJFWSA-N 319.372 1.940 0 1 DDAF Nc1cccc(O)c1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587251002 WEMCAHFYGUDBBZ-UHFFFAOYSA-N 305.315 1.764 0 1 DDAF N[C@@]1(c2nc3c(O)nc(O)nc3[nH]2)C[C@H]1c1ccccc1F 587156381 MORJBJCZJHWHJU-WJWGPLDTSA-N 301.281 1.245 0 1 DDAF Oc1nc(O)c2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2n1 587017107 RVRVQMUEIPCIQV-LURJTMIESA-N 305.319 1.739 0 1 DDAF O=S(=O)(/C=C\c1nc2c(O)ncnc2[nH]1)c1ccccc1 586923926 ALUHCYNILAFKCX-SREVYHEPSA-N 302.315 1.503 0 1 DDAF CN(CCn1cnc(-c2cc(C(=O)NC#N)ccn2)c1)CC1CC1 225927796 YLAZXWUGKKWCID-UHFFFAOYSA-N 324.388 1.498 0 1 DDAF CCN(CC)CCCNC(=O)Cn1cc2c(n1)CC[C@H](C)C2 5148253 ULKKBNXJHXFQQV-AWEZNQCLSA-N 306.454 1.856 0 3 DDAF C1CCN(c2nc3nonc3nc2NCC2CCOCC2)CC1 12458825 WWYGXUWWSBVBPP-UHFFFAOYSA-N 318.381 1.842 0 3 DDAF Cc1c(C(=O)OCc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] 1663177 XJBAFJDKHHHXER-UHFFFAOYSA-N 310.309 1.772 0 1 DDAF CO[C@@H]1CO[C@@H]2[C@H](Nc3nccc(C4CCCC4)n3)CO[C@@H]12 2356317442 RQMAZBSWRAFCAP-TUVASFSCSA-N 305.378 1.727 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 4199454 GEOYDVZCBVQPLD-LMHVJCSRSA-N 316.332 1.795 0 1 DDAF O=C(O)CNC(=O)c1ccccc1[125I] 100522166 CORFWQGVBFFZHF-CKWBHOIGSA-N 303.072 1.106 0 1 DDAF in-man COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CC[C@H]1C2 58522899 DTTGUKXBOVDIES-ZANVPECISA-N 309.797 1.755 0 1 DDAF NC(=O)c1cccc2c(NC[C@H](O)c3ccccc3)ncnc12 114346474 WJTOKWCJOAQYTQ-AWEZNQCLSA-N 308.341 1.874 0 1 DDAF Cc1cc2c(c(=O)o1)[C@H]1[C@H](C(=O)C[C@H]1O)[C@@]1(CC[C@H](C)O1)O2 2356865074 WJKOKQWYYIOGRN-FVYQOLSTSA-N 306.314 1.269 0 1 DDAF CCOC(=O)[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C[C@@H]1C 587559778 NVLRNRSOVHCBOF-IONNQARKSA-N 303.318 1.350 0 1 DDAF CC1(C)OC(=O)C(c2nc3cc(C(F)(F)F)cnc3[nH]2)=C1N 587255841 ZJHORZODVCBLKY-UHFFFAOYSA-N 312.251 1.982 0 1 DDAF C[C@H](O)[C@H](O)[C@@H](O)[C@H]1c2ccsc2CCN1Cc1ccco1 962702545 AXCKQOGPUXYVGY-YVFQKMDQSA-N 323.414 1.543 0 1 DDAF COc1ccccc1C1=CS(=O)(=O)CCCS1(=O)=O 1772578715 IOKNUEXREUPODF-UHFFFAOYSA-N 302.373 1.227 0 1 DDAF CCCCOC(=O)[C@H]1C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O 2066220 YEHLRJRSMNPEDT-COXVUDFISA-N 317.341 1.193 0 1 DDAF Cc1cnc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cn1 4144695 MEOIQQFSWSCSJZ-WXHSDQCUSA-N 305.378 1.883 0 1 DDAF Cc1ccc(CNC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)o1 4564572 RTJRYUUHAOLNTO-JLUCKKNBSA-N 314.341 1.011 0 1 DDAF Cc1cc(=O)n(CC(=O)N2CCCCC2)c2c1c(C)nn2C 6916242 WVPZRECDJKJXBG-UHFFFAOYSA-N 302.378 1.364 0 1 DDAF O=C(O)Cn1c(=O)n(Cc2nc3ccccc3[nH]2)c2ccccc21 28569778 NCMZRVBERVLWOE-UHFFFAOYSA-N 322.324 1.812 0 1 DDAF O=C1CO[C@@H]2CN(Cc3cccnc3)C[C@H]2N1c1ccccc1 2356286007 GPVLQNCPLKONCL-IAGOWNOFSA-N 309.369 1.698 0 1 DDAF Nc1ccccc1NC(=O)CCCCCNC(=O)c1nnc[nH]1 117586673 ZSVBONJRGSDXIG-UHFFFAOYSA-N 316.365 1.316 0 1 DDAF COC(=O)[C@@H]1CC2=C(CN1C)N(Cc1ccc(Cl)cc1)[CH]N2 2356816012 PLOIVLJHOQNNJK-AWEZNQCLSA-N 320.800 1.953 0 1 DDAF Cc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccc(N(C)C)cc2)c1 29313877 DCLROICWINVSJN-UHFFFAOYSA-N 323.360 1.888 0 1 DDAF NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1 35931772 IVGUMMQWOYAKKB-OAHLLOKOSA-N 319.405 1.643 0 1 DDAF CN(C)C(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C 36271758 KCJKRDUKFUVPDP-JJXSEGSLSA-N 316.401 1.783 0 1 DDAF COc1cc(O)c2c(=O)cc([C@]3(O)C=C[C@@H](O)CC3)oc2c1 14680806 RJXOSQLCSZVLMS-ABKXIKBNSA-N 304.298 1.406 0 1 DDAF biogenic COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@H]4O[C@H]4[C@@H](C1)[C@H]23 238755978 YTUCJPLHEFJMQN-SCZDAKOBSA-N 324.380 1.652 0 1 DDAF CN1C=CN(CO[C@H]2CCCC[C@H]2S(C)(=O)=O)/C1=C/N=O 377380485 BVLLTCMJXRNRAB-PBZFIDODSA-N 315.395 1.600 0 1 DDAF Nc1ncnc2[nH]c(C3(c4ccc(O)cc4)CCOCC3)nc12 586914084 SPIWWDDMPVOYJT-UHFFFAOYSA-N 311.345 1.737 0 1 DDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1[C@H](O)CO 587607066 HCVVELCAWAWSMN-ZXIHIIQKSA-N 302.282 1.076 0 1 DDAF CC[C@@H]1CNC(=O)C[C@]12N[C@@H](C)Cc1c(OC)ccc(OC)c12 963643165 ZGLSRSYYBZYXSJ-IUUKEHGRSA-N 318.417 1.979 0 1 DDAF CN(C[C@H]1Cc2ccccc2O1)C(=O)CC[C@@]1(C)CCC(=O)N1 12331154 SGKKPKQORMSEER-RDTXWAMCSA-N 316.401 1.897 0 1 DDAF CC(=O)OCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13725693 GBJXTGWQJMSSQA-UHFFFAOYSA-N 301.302 1.736 0 1 DDAF CC(C)(C)c1noc(-c2ccoc2)c1C(=O)NCCOCCO 2483886 IPVSDFAVIQFHNQ-UHFFFAOYSA-N 322.361 1.971 0 1 DDAF Nc1cc2nnn([C@@H]3CN4CCC3CC4)c(=O)c2cc1Cl 3792949 SOUJNUFXKZUHSL-CYBMUJFWSA-N 305.769 1.294 0 1 DDAF O=C(c1cnccn1)N1CCC2(CC1)CN(c1ncccn1)C2 3956009 LNUVSWASBNIHBU-UHFFFAOYSA-N 310.361 1.009 0 1 DDAF Cc1cc(-n2cc(S(C)(=O)=O)nc2C)cc2ccc(=O)[nH]c12 29338441 CAKODOQOKHPBQA-UHFFFAOYSA-N 317.370 1.734 0 1 DDAF Cc1ccc2c(=O)n3c(nc2c1)[C@@H](C)NC(=O)c1cccnc1-3 61921389 DVBGNWNGQPJRHE-SNVBAGLBSA-N 306.325 1.894 0 3 DDAF COC(=O)c1ccc2nc(CO[C@H]3CN(C)C[C@@H]3F)[nH]c2c1 2356299155 AAUPUQNYBGEFSE-GWCFXTLKSA-N 307.325 1.518 0 1 DDAF COc1ccc2c(=O)c3c(n(C)c2c1OC)O[C@@H](C(C)(C)O)C3 2356684768 XLQHBEIEKJYALZ-GFCCVEGCSA-N 319.357 1.630 0 1 DDAF COc1ccc(C(=O)N[C@H]2CN(C(C)C)CCC[C@H]2O)cc1 2356825960 HGXRLZYTQKPNFQ-JKSUJKDBSA-N 306.406 1.659 0 1 DDAF C[C@@H]1CC=CCCC(=O)O[C@H]([C@H](O)[C@@H](O)[C@@H](C)O)CCC1 2356826937 HLSYIAOFEIFNSA-KLUNEYRZSA-N 300.395 1.547 0 1 DDAF CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N 66260072 LHKDIYKHGIOMPL-UHFFFAOYSA-N 308.345 1.809 0 1 DDAF CC(C)(O)[C@@H](O)COc1c2c(cc3ccc(=O)oc13)OCO2 14776360 BWTFBQVCVWAKKQ-JTQLQIEISA-N 308.286 1.032 0 1 DDAF biogenic CN(C)CCCN(C)c1nc(N(C)CCO)c2sccc2n1 1911572612 ABEXDAHOQIPKFE-UHFFFAOYSA-N 323.466 1.508 0 1 DDAF C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](O)[C@@H]2O)[C@@H](O)C=C1C[C@H](O)CC[C@@]13C 72315140 DBJXJRIEZQPLSN-WKCUVNKGSA-N 322.445 1.613 0 1 DDAF in-vivo Nc1nc(-c2cccnc2)nc2c1nnn2C[C@@H]1CCCCO1 84729743 LNQDYXWMZBRZTK-NSHDSACASA-N 311.349 1.435 0 1 DDAF CCOC(=O)c1nnn(CS(=O)(=O)c2ccccc2)c1C 45392855 FNTPIKGZVAGBMU-UHFFFAOYSA-N 309.347 1.195 0 1 DDAF CCCCNC(=O)Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] 144311057 KTBLWQMXNNJJDB-UHFFFAOYSA-N 308.386 1.209 0 1 DDAF NC(=O)c1cccc(-n2cc(-c3cccc(C(=O)O)c3)nn2)c1 473082458 HUIOGRCWXNYNHI-UHFFFAOYSA-N 308.297 1.731 0 1 DDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(N)ccnc2[nH]1 586951692 VBBIWXDVQMFEAC-UHFFFAOYSA-N 324.391 1.344 0 1 DDAF CC(C)N1C[C@@H]2C[C@H](C1)C21N[C@H](C(=O)O)Cc2cccc(F)c21 962924550 SXLOMDHOALCMJR-OKZNRKQUSA-N 318.392 1.980 0 1 DDAF CCN(C(=O)Cn1nnc(-c2ccncc2)n1)c1ccccc1 201450141 LFSGLBDQJJXXFI-UHFFFAOYSA-N 308.345 1.788 0 3 DDAF C[C@H](NC1=NS(=O)(=O)c2cccnc2N1)c1ccccc1 13558195 KVIYJNLHLWZSDA-JTQLQIEISA-N 302.359 1.903 0 1 DDAF COC(=O)[C@H]1[C@@H](C(=O)Oc2ccccc2)C[C@@H]2CC[C@@H]1N2C 169314349 QBYGRJQJEUUFHI-MXAVVETBSA-N 303.358 1.864 0 1 DDAF COCC(=O)Nc1cccc(-c2n[nH]c3ccc(C(N)=O)cc23)c1 164782038 KPQKACRQUIKBJE-UHFFFAOYSA-N 324.340 1.914 0 1 DDAF CC(C)n1nc(-c2ccc3oc(=N)[nH]c3c2)c2c(N)[nH]c(=N)nc21 1857585538 HGZOUPKZPOAOOQ-UHFFFAOYSA-N 324.348 1.623 0 1 DDAF Cc1cn(C[C@H]2C[N@]2Cc2ccc(Cl)cc2)c(=O)nc1O 1857622690 OESILDJGFGKTFF-ACJLOTCBSA-N 305.765 1.795 0 1 DDAF Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(=N)[nH]2)cc1Br 1857639849 JEHHUBJAINFZKG-NSCUHMNNSA-N 324.182 1.664 0 1 DDAF CC(=O)NCCNc1cc(-c2ccccc2CN(C)C)ncn1 4266283 KSSFBKAJHYFWHV-UHFFFAOYSA-N 313.405 1.753 0 1 DDAF CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)Cc1ccccc1)C(=O)O 27723247 NCSSMGXILSGJBE-ZIAGYGMSSA-N 321.373 1.936 0 1 DDAF COCCN1C(=O)CO[C@@H]2CN(CCCc3ccccc3)C[C@H]21 2356475788 PYENYHOLAUJHER-IAGOWNOFSA-N 318.417 1.177 0 1 DDAF CC(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1O 2356550594 GZMKMMSCOHLOLH-DZGCQCFKSA-N 304.298 1.929 0 1 DDAF CC(C)CN[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(C(C)C)n1 2356639686 ZVLJQDUVBIGMSK-NXOAAHMSSA-N 321.465 1.746 0 1 DDAF C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](C(=CC=C[C@H](O)CO)CO)C[C@@H](O)[C@]21C 2356777327 SIBVBPJSURNFAO-LFVYQHKBSA-N 322.445 1.494 0 1 DDAF C[C@H](CCC[C@H]1C(=O)CC[C@@H]1CC(=O)O)OS(=O)(=O)O 535384671 IDUGRYTYJSUQEL-OPRDCNLKSA-N 308.352 1.435 0 1 DDAF biogenic,in-vitro CC(=O)NCC1=NO[C@@H](c2ccc(N3CCOCC3)cc2)C1 40918470 IVEQPYQWCMMUSU-MRXNPFEDSA-N 303.362 1.477 0 1 DDAF COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)[C@H]1CC=C[C@@H]2O 14613581 SQQVLPAZXRNECF-ABYOOWDOSA-N 304.298 1.125 0 1 DDAF biogenic O=S1(=O)C=CCN1Cc1cn(Cc2cccc(Cl)c2)nn1 96020574 PHGDUKGAMHKJLE-UHFFFAOYSA-N 324.793 1.639 0 3 DDAF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21 230086108 ACKIMLHJQRKFGM-UHKNLHFOSA-N 308.374 1.833 0 1 DDAF endogenous,in-man NC(=O)c1c(N)n(-c2cccc(O)c2)c2nc3ccccc3nc12 299833819 WZMDHRTURUZPDL-UHFFFAOYSA-N 319.324 1.960 0 1 DDAF N=c1[nH]cc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)[nH]1 473126058 YZSRAEXOBOTELV-UHFFFAOYSA-N 324.388 1.262 0 1 DDAF CS(=O)(=O)Nc1ccc(-c2nc3cnc(N)cc3[nH]2)cc1 586950457 HQMAYCRCCRPNGU-UHFFFAOYSA-N 303.347 1.579 0 1 DDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(N)c(N)cc2[nH]1 586962693 UVXKDQDFVHGAON-RXMQYKEDSA-N 317.378 1.658 0 1 DDAF CN1CCN(c2ccc3[nH]c(/C=C/C=C/C(=O)O)nc3c2)CC1 587967379 HOVRAWCPHADLFZ-ZUVMSYQZSA-N 312.373 1.969 0 1 DDAF Cc1ccnc2c1CCN[C@@H]2c1ccccc1NS(C)(=O)=O 963077110 VHUJPKKNIWEKSC-MRXNPFEDSA-N 317.414 1.997 0 1 DDAF Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(O)cc1O)C2 1772622539 HEFOYLWOETWJKV-UHFFFAOYSA-N 306.343 1.385 0 1 DDAF CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3O)nc21 13818317 BUHJVZJILAOKRV-UHFFFAOYSA-N 314.345 1.452 0 1 DDAF Nc1ncnc2c1ncn2C[C@@H](O)COc1cccc(Cl)c1 169318239 GIRUFGFINIKZIJ-SNVBAGLBSA-N 319.752 1.502 0 1 DDAF CC[C@H](NC1CC1)[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 169329120 CQNKCJNCWOXJFY-SMDDNHRTSA-N 314.407 1.328 0 1 DDAF C[C@H](CCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O 2356345233 MZJGOAYSXTVLMG-AQDIXCGQSA-N 316.394 1.840 0 1 DDAF C[C@]1(C(=O)N[C@H]2CCCC[C@@H]2O)CON=C1c1ccccc1 4050135 WFGGPMZFYNMJMC-ZQIUZPCESA-N 302.374 1.847 0 1 DDAF CN1C[C@H]2COCCN2C2(C1)CN(C1CCC(F)(F)CC1)C2 2356288736 JTKHOBRHDFXFNC-AWEZNQCLSA-N 315.408 1.265 0 1 DDAF O=C(CCNC[C@@H](O)COc1ccccc1)OCC(F)(F)F 29214043 NLJJGWYKPQRHRS-LLVKDONJSA-N 321.295 1.512 0 1 DDAF CCOC(=O)[C@@H]1CCCN1C(=O)C(=O)C1(OC)CCCCC1 26851034 AHZFTGSSQMKODQ-LBPRGKRZSA-N 311.378 1.459 0 1 DDAF CC(C)(C)S(=O)(=O)N1Cc2ccc(CO)cc2[C@@H]1CCO 61943322 BTCMUPDPASDDRI-AWEZNQCLSA-N 313.419 1.546 0 3 DDAF CO[C]1C=CC2=C3C=c4ccc(OC)c(OC)c4=CN3CCC2=C1 2356854039 LLEHZIUNTNKMEI-UHFFFAOYSA-N 322.384 1.870 0 1 DDAF NCc1csc(NC(=O)c2cnnn2Cc2ccccc2)n1 73195567 FWWHKBOWQBWXHI-UHFFFAOYSA-N 314.374 1.494 0 1 DDAF C[C@@H]1CC/C=C(\CO)[C@H](O)/C=C\[C@@](C)(O)CCC(=O)O[C@@H]1C 83922532 MLEVXUBGKNGNIW-FQVLTTRFSA-N 312.406 1.715 0 1 DDAF in-vitro C[C@@H]1c2nc3nc(O)nc(O)c3cc2C[C@H](C(=O)O)C1(C)C 587561146 OILCOBCEQCFINT-HZGVNTEJSA-N 303.318 1.823 0 1 DDAF CC(C)[C@H](C)NC1=NS(=O)(=O)c2cc(Cl)cnc2N1 13558199 OWFXRSILBICBDO-ZETCQYMHSA-N 302.787 1.839 0 1 DDAF CCO[C@H]1[C@@H](O)[C@H](O)[C@@H](c2ccccc2)OC(=O)C[C@H]1OCC 3916085 SQYLKABADVTAFS-UVLCOCDESA-N 324.373 1.207 0 1 DDAF CCNc1ncc2nc(C)c(=O)n(-c3ccc(OC)cc3)c2n1 4238691 AELSWUNQJDREDW-UHFFFAOYSA-N 311.345 1.925 0 1 DDAF CN(Cc1ccccc1)C(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 4730932 DWYPJIKTXWWTQT-FSDCSDTHSA-N 324.380 1.452 0 1 DDAF NCCNC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 101427297 GCRVDYUJFQPEHJ-UHFFFAOYSA-N 323.352 1.385 0 1 DDAF O=C(NC1CCCC1)c1noc2ncnc(N3CCOCC3)c12 20993649 FNLKZUAWFJBTMN-UHFFFAOYSA-N 317.349 1.127 0 1 DDAF O=C(NCc1ccc(F)c(F)c1)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28864013 UXOFENJWBWZMKU-RNJOBUHISA-N 311.284 1.459 0 1 DDAF Fc1ccccc1CN1CCOC[C@@H](Oc2cnccn2)C1 2356517067 VLBJTFMZOJPTBD-AWEZNQCLSA-N 303.337 1.896 0 1 DDAF CC(=O)O[C@H]1CN(C(=O)C=Cc2ccccc2)C[C@@H]1OC(C)=O 2356609468 BLUFKOASZPTGNZ-HOTGVXAUSA-N 317.341 1.405 0 1 DDAF C[C@H]1OC=c2cc3n(c(=O)c2=C1O)CCc1c-3[nH]c2ccccc12 14612608 QAYZAVAIQRMIJH-SNVBAGLBSA-N 320.348 1.376 0 1 DDAF biogenic O=c1[nH]c(O)nc2nc(-c3ccco3)c(-c3ccncn3)cc12 49033434 VYTAHRSDFGGCON-UHFFFAOYSA-N 307.269 1.741 0 1 DDAF CCSCCNc1nc(N2CC[C@H](NC(C)=O)C2)ncc1C 82203256 XHSZOGJGSUVMTE-ZDUSSCGKSA-N 323.466 1.665 0 1 DDAF CCC(=O)NCCc1ccc2[nH]cc(CCNC(C)=O)c2c1 87722683 MNUNTXACESEZJT-UHFFFAOYSA-N 301.390 1.915 0 1 DDAF COc1c(O)cc(O)c2c1C[C@@H](c1ccccc1)[C@H](O)C2=O 95909526 BLXYEEBJOANBBG-BONVTDFDSA-N 300.310 1.990 0 1 DDAF biogenic,in-vitro NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 95675686 PNFPPQXPTKVRON-MGPQQGTHSA-N 311.357 1.205 0 1 DDAF COc1nccc2c1C(c1ccnc(N3C[C@@H]4C[C@H]3CO4)c1)=NC2 96176012 SRKCUYJDHPXCPF-KBPBESRZSA-N 322.368 1.814 0 1 DDAF CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-] 96911112 APQLSOILUGXXKJ-UHFFFAOYSA-N 302.208 1.302 0 1 DDAF COc1cc(O)c2c(c1)OC[C@@](O)(Cc1ccc(O)cc1)C2=O 473090139 MYJSUEBYZUYQNB-KRWDZBQOSA-N 316.309 1.655 0 1 DDAF COC(=O)c1ccc2nc(/C=C\S(C)(=O)=O)[nH]c2c1OC 586926955 RAGMMUZQYPZYOK-SREVYHEPSA-N 310.331 1.373 0 1 DDAF COC(=O)c1sccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2 13146609 WGGDZVMAHDSLOT-URPMGSGRSA-N 321.354 1.996 0 1 DDAF O=C(Cc1ccccc1)NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31 13154334 MSJDEALLCYFPIJ-UIWYYIFQSA-N 322.364 1.313 0 1 DDAF Oc1ccc([C@@H]2[C@H](O)CO[C@@H]2[C@@H](O)c2ccc(O)c(O)c2)cc1 14589337 IUXYOUYIVWPTJW-NCOADZHNSA-N 318.325 1.380 0 1 DDAF biogenic COc1c(C[C@H]2O[C@@]2(C)CO)c(=O)n(C)c2c(OC)cccc12 14887334 BZDFOMRJKPRVGA-DYVFJYSZSA-N 319.357 1.248 0 1 DDAF biogenic COc1ccc(OC)c2c1CC[C@@H](CN1CCOCC1)C2=O 169319296 SXEQKSFTKKVDLZ-LBPRGKRZSA-N 305.374 1.781 0 1 DDAF Cn1cc(-c2ccc(NC(=O)[C@@H]3CN(C#N)CCO3)cc2)cn1 1857593579 OMVBISOSIGJSTH-HNNXBMFYSA-N 311.345 1.207 0 1 DDAF CC(C)(C)C(=O)OC[C@]1(CO)C/C(=C\c2ccccn2)C(=O)O1 1857630644 HPLWAVLKHRTVRJ-FWVUHSSSSA-N 319.357 1.732 0 1 DDAF CCc1cc(C(=O)O)c(=O)n2ccc(N3CC[C@@H](N)C3)cc12 6425609 NAUHOJJLTGAVGC-LLVKDONJSA-N 301.346 1.098 0 1 DDAF O=C(CN1C(=O)c2ccccc2C1=O)c1cnc2ncccn12 103298107 RSKJVBFHZDGHOR-UHFFFAOYSA-N 306.281 1.208 0 1 DDAF CCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 104404692 MVEDZDROOIFVKH-VPWBDBDCSA-N 319.382 1.593 0 1 DDAF CN(C)Cc1cc(OC/C=C\C/N=c2\c(O)c(O)c2=N)cs1 29484129 ILJQTXOXHFCQGW-NTVQUMIESA-N 321.402 1.112 0 1 DDAF CC(=O)OCC1=C2[C@H](C=C(C)CC=C=C(C)C[C@H]2O)OC1=O 2356620510 VNZHIFPZRMAPQW-FBGJXZACSA-N 304.342 1.974 0 1 DDAF CC(=O)Nc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2 26381032 HOFRWSRYOAITHY-UHFFFAOYSA-N 305.293 1.889 0 1 DDAF Cn1ncc2c1C[C@@H](O)OC21CCN(Cc2ccccc2)CC1 72118280 AZBFJLCVJPZKCA-KRWDZBQOSA-N 313.401 1.803 0 1 DDAF CCC1=C(C)[C@@H](C(=O)n2nc(C)cc2C)[C@](N)(C(=O)O)S1 40405464 RSGJICOLPNNPGD-SMDDNHRTSA-N 309.391 1.927 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)NCCc1ccccc1 195397364 JRCKSICHGNOIBW-JHNDHUHGSA-N 324.380 1.152 0 1 DDAF COC(=O)CCNc1nc(N2C[C@H](C)O[C@H](C)C2)ncc1C 82203891 NCPUTULLKIMJOC-TXEJJXNPSA-N 308.382 1.374 0 1 DDAF CCc1nc(C(=O)NCC(=O)OCCCCN(C)C)cs1 82072320 BHRWTUYUDDBYGM-UHFFFAOYSA-N 313.423 1.320 0 1 DDAF CCCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)CCN2 82204625 FWRWMZKANXYOJB-UHFFFAOYSA-N 306.410 1.838 0 1 DDAF C[C@@H](O)CNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12 95573348 UNGUJUIOUVNWBB-MRVPVSSYSA-N 313.321 1.064 0 1 DDAF CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H]2O[C@@H](c3ccccc3)O[C@H]12 238783786 WHXVNEAEZMDWKP-DGXTUMSLSA-N 322.313 1.320 0 1 DDAF CCN1CCN(Cc2ccccc2Cl)C[C@H]1C1=NCCN1 253683320 BFXJWYJNXIBEGJ-HNNXBMFYSA-N 306.841 1.848 0 1 DDAF O=C(C1CCCC1)N1C[C@H]2CCN(c3cnccn3)C[C@@H]2C1 299843166 NPPIQGFXYSTDKQ-HUUCEWRRSA-N 300.406 1.952 0 1 DDAF Cc1ccc([C@H](C)[C@H](O)c2nc3c(O)nc(O)nc3[nH]2)cc1 586886793 HAKJPKBEMDVUPJ-KWQFWETISA-N 300.318 1.910 0 1 DDAF CCOC(=O)[C@@H]1C[C@@H](C)Cc2cc3c(O)nc(O)nc3nc21 587560041 UVEBFOQWLZONJY-IONNQARKSA-N 303.318 1.665 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CCC[C@H]1S(C)(=O)=O)[C@@H](C2)C3=O 587448666 LFEDJMXHFTXJPB-NORZTCDRSA-N 322.382 1.779 0 1 DDAF CCCc1c(O)ccc2c1O[C@]1(COC[C@@H]1C(=O)OC)CC2=O 587493255 UFUNNYUGRBSQBH-PXAZEXFGSA-N 320.341 1.868 0 1 DDAF COc1cccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1O 587787674 XPNZUOBNECURBP-UHFFFAOYSA-N 319.342 1.592 0 1 DDAF NC(=O)c1ccc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962894023 GVNHENSSKOYIGB-LSDHHAIUSA-N 314.316 1.613 0 1 DDAF Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)nc1 1772621536 RAKHGGSQBIKFMW-UHFFFAOYSA-N 314.798 1.910 0 1 DDAF CS(=O)(=O)c1nc(-c2cccs2)cc([C@H]2CCC(=O)N2)n1 1772584315 FOSKCKIJBAMBFX-MRVPVSSYSA-N 323.399 1.560 0 1 DDAF CC(C)Sc1oc(N)nc1-c1ccc(P(=O)(O)O)o1 169321427 CGXWBXRGEWPMSM-UHFFFAOYSA-N 304.264 1.820 0 1 DDAF C[C@H](C(=O)Nc1cccnc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 85779 FUFFUWWYBZPBKF-SSYGJKRZSA-N 311.341 1.216 0 1 DDAF O=c1nc(C(F)(F)F)nc2n(Cc3ccccc3F)[nH]nc1-2 103966798 GKDIFJOVXADDAN-UHFFFAOYSA-N 313.214 1.672 0 3 DDAF O[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1 101696701 KFIDJSXUJCJHQB-TXEJJXNPSA-N 310.361 1.926 0 1 DDAF CN1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21 107769801 KLMVMIXCZRDOFJ-ILXRZTDVSA-N 317.462 1.934 0 1 DDAF Cc1cnc(N2CCCN(C)CC2)nc1NC[C@@H]1CCCO1 82201998 FMODOHSOUXSVSV-AWEZNQCLSA-N 305.426 1.518 0 1 DDAF Cc1ccccc1-c1nc(C(=O)N[C@H](C(N)=O)C(C)C)co1 82070143 VWFRMLGTYJLXRF-ZDUSSCGKSA-N 301.346 1.890 0 1 DDAF Cc1noc([C@@H]2C[C@H]3CN(C(=O)C4CCN(C)CC4)C[C@H]3O2)n1 96070469 MIDNKLSDIXMVEA-MELADBBJSA-N 320.393 1.008 0 1 DDAF COc1cc2ccc(=O)oc2cc1OCCN1CCOCC1 95592521 BPQQSZSJMNWCFZ-UHFFFAOYSA-N 305.330 1.513 0 1 DDAF O=C(O)CS[C@H]1N=C(SCc2ccccc2)NC(=O)N1 473086027 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ZVNRARPRUWWJLP-YUMQZZPRSA-N 308.187 1.200 0 1 DDAF CCS(=O)(=O)NCCCc1nc2ccc(Cl)nc2[nH]1 586942132 HEDIKBCFZZXFGZ-UHFFFAOYSA-N 302.787 1.483 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2ccc(F)c(Br)c2[nH]1 586889897 MALKDGYOAUWJND-YFKPBYRVSA-N 317.114 1.843 0 1 DDAF O=C1c2ccccc2CN1Cc1ccc2c(O)nc(O)nc2n1 587557864 MEHABNFBPOOFKU-UHFFFAOYSA-N 308.297 1.592 0 1 DDAF Cc1c(O)ccc2c1[C@]1(C[C@H](C(=O)O)C1(C)C)N[C@H](C(=O)O)C2 963556589 XNPOHVPQGYEGEB-RLFDGXBXSA-N 319.357 1.626 0 1 DDAF O=C(CCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCCC1 13648149 HEZUHUXMRNTFNC-AWEZNQCLSA-N 321.421 1.002 0 1 DDAF Cn1c(=O)n(C)c2nc3ccc(OCCCC(=O)O)cc3cc21 13725593 AZMMRGPSJADLIU-UHFFFAOYSA-N 315.329 1.669 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2cc(OC)c3nn(C)nc3c21 1857541693 RWSFYCXLYBZJPZ-UHFFFAOYSA-N 302.290 1.010 0 1 DDAF O[C@H]1C[C@@](CNCC2CCCC2)(COc2cccnc2)C[C@H]1O 1857612946 YBVSNPIJNBAHBS-PIIMJCKOSA-N 320.433 1.742 0 1 DDAF COC(=O)N[C@H](C=Cc1ccccc1)[C@@H](C(C)=O)C(=O)OC 1857621890 UGRJGXUZAFZMOI-ZIAGYGMSSA-N 305.330 1.803 0 1 DDAF CN(C)CCS(=O)(=O)Cc1ccc(Br)cc1 103250462 NYZMPNZJUXKRFO-UHFFFAOYSA-N 306.225 1.926 0 1 DDAF N=C(N)c1cncc(-c2cc(-c3cncc(C(=N)N)c3)on2)c1 103227999 SCTOWMRMKIISLR-UHFFFAOYSA-N 307.317 1.367 0 1 DDAF CC[C@@H](C)[C@H](N)C(=O)OCCNC(=O)c1ccc(O)c(OC)c1 28089894 GBELGVLGCZZFIG-YGRLFVJLSA-N 324.377 1.047 0 1 DDAF COc1ccc2[nH]c3c(c2c1)C[C@H](CN(C)C)N[C@@H]3C(=O)O 28948208 MESXODUBVZGQCV-PSLIRLAXSA-N 303.362 1.378 0 1 DDAF CC(=O)O[C@@H]1CC=C(C)C[C@@H]2OC(=O)[C@@H](C)[C@H]2[C@H]2C=C1C(=O)O2 2356647416 MBSONWVPLADQOL-KGKICYMHSA-N 320.341 1.688 0 1 DDAF Cc1ccccc1C(=O)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@H]1O 2356764351 BPUCADFRFOMHEA-YLFCFFPRSA-N 312.369 1.398 0 1 DDAF O=C(NCCn1cnc2ccncc2c1=O)c1ccc(F)cc1 32561714 MGRRGOHVFOKPCX-UHFFFAOYSA-N 312.304 1.361 0 1 DDAF COC(=O)C1=COCCc2oc3cc(C)cc(O)c3c(=O)c21 137827563 AHYBNBVRJMUCOW-UHFFFAOYSA-N 302.282 1.894 0 1 DDAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]([C@H]2CCNC2=S)N1 85647676 YHAYSIGUKKXZJH-JIMOISOXSA-N 315.398 1.745 0 1 DDAF endogenous,in-man COc1c(C[C@H](O)C(C)C)c(=O)n(C)c2c3c(ccc12)OCO3 85998294 LXAKVAMGOVENJJ-LBPRGKRZSA-N 319.357 1.835 0 1 DDAF O=C(NC[C@H]1N[C@H](CO)[C@H]1c1ccccc1)c1ccccc1F 95895984 QSYXNOBPTNDWJS-ZACQAIPSSA-N 314.360 1.672 0 1 DDAF CO[C@H]1CC[C@@H]2[C@H]3Oc4cc5c(cc4[C@H]3CO[C@H]2[C@@H]1O)OCO5 95099333 BLGGVOZTXXPISR-ZSSAOKEBSA-N 320.341 1.445 0 1 DDAF biogenic,in-vitro COC(=O)c1cc2nc(-c3nc(Cl)cnc3N)[nH]c2cn1 587086726 LGXJRUABFXELMJ-UHFFFAOYSA-N 304.697 1.437 0 1 DDAF COc1ccc(C[C@H]2CNC(=N)NC2=N)cc1C(F)(F)F 13757816 SFSYDCBOGMLHHJ-QMMMGPOBSA-N 300.284 1.978 0 1 DDAF Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC=C(C(N)=O)C3=N2)cc1 104032954 GCZCOCDJFNPBTM-RYUDHWBXSA-N 324.306 1.959 0 3 DDAF CC(=O)O[C@@H]1C[C@H](C(C)=O)[C@]2(O)C[C@@H](C(C)(C)O)CC[C@]12C 2356627365 GOFCCONANOBARS-JYXJIEJFSA-N 312.406 1.835 0 1 DDAF NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)N[C@@]12C(=O)Nc1ccccc12 504173928 CSEPEFGIDFCTIP-FRIZHTMISA-N 321.380 1.540 0 1 DDAF biogenic N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]12 8296746 AYQRVIOWRIUIBK-JSGCOSHPSA-N 313.382 1.909 0 1 DDAF biogenic CCOC(=O)C[C@@H](C)Nc1nc(N2CCOCC2)ncc1C 82202264 CYGQPJZBNGCVAF-GFCCVEGCSA-N 308.382 1.375 0 1 DDAF O=C(NCCNC[C@H](O)c1ccccc1)c1ccc(O)cc1 40641556 SEDMRGVGIPAUEV-INIZCTEOSA-N 300.358 1.445 0 1 DDAF COc1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1C(N)=O 299854818 AKKRBBVASPCAOU-UHFFFAOYSA-N 318.358 1.661 0 1 DDAF Oc1ncnc2c(-n3cc(CCN4CCCCC4)cn3)nccc12 653719622 SSZGYIZGRDDQEH-UHFFFAOYSA-N 324.388 1.945 0 1 DDAF O=C(O)CNCCNCc1nc2ccc3c(c2[nH]1)CCCC3 587229336 VOCZVCJIEHRHPI-UHFFFAOYSA-N 302.378 1.206 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(F)cnc2[nH]1 587202088 BVVMDYUBLNVYFT-JTQLQIEISA-N 307.329 1.176 0 1 DDAF CC(C)(CC(=O)O)Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1 587955210 HYMZEQPDEDRFNY-UHFFFAOYSA-N 311.363 1.254 0 1 DDAF COc1cc2c3c(c1)O[C@]1(C[C@H]4COC[C@@H](C1)N4C)[C@@H](C2)C3=O 587440982 CIDSQDXDGZZBSO-JPVZDGGYSA-N 315.369 1.674 0 1 DDAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2c[nH]c(=N)[nH]c-2n1 586882077 JLPVTCXHYBFAGT-UHFFFAOYSA-N 309.329 1.646 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586893396 XPGNMTCCRNNOBY-YFKPBYRVSA-N 300.217 1.263 0 1 DDAF Cc1cc(=O)oc2cc(NC(=O)CNc3cccnn3)ccc12 1772570247 HVVRTPUJPPADFG-UHFFFAOYSA-N 310.313 1.942 0 1 DDAF NC(=O)NN=C1CC[C@H](OCc2ccccc2)C[C@@H]1CC(=O)O 5464991 FXTAMIBWOKATPF-OLZOCXBDSA-N 319.361 1.871 0 3 DDAF COCC[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 13650132 VJIQZKDSQDPTKI-WMZOPIPTSA-N 319.401 1.548 0 1 DDAF COc1ncc(-c2ccn3ncnc3c2)cc1NS(C)(=O)=O 1244794183 LWRIJLCLNBOBCS-UHFFFAOYSA-N 319.346 1.171 0 1 DDAF CC(C)NC(=O)Sc1ccccc1C(=O)NCCC(N)=O 1662949 PPTQOAPHPFFOCZ-UHFFFAOYSA-N 309.391 1.502 0 1 DDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCC3CCCCC3)[C@@H]2O)c1 2356296282 LCRRNNTZLNNFGR-XAJHFOFHSA-N 321.421 1.387 0 1 DDAF CC(C)C[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O 28654923 UZHRHFQWNFOVHR-HOCLYGCPSA-N 311.385 1.966 0 1 DDAF O=C(NC[C@@H]1COCc2nc3cccnc3n21)c1ccccc1 2356504877 IKKSGOWVGJINBL-CYBMUJFWSA-N 308.341 1.933 0 1 DDAF CC(=O)OCCC(=O)[C@@H]1[C@@H]2CC[C@](C)(O)C[C@H]2C=C[C@]1(C)O 2356800833 QHZSTIVKRKBXBG-WLGNDBIMSA-N 310.390 1.613 0 1 DDAF CS[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O 2356801421 QPRWHEUQOMQXFW-VFZGTOFNSA-N 303.387 1.404 0 1 DDAF CN1CCC[C@H]1c1nc(C2=CN[C](N3CCOCC3)C=C2)no1 2356850779 FHKKYHJGVGNRRT-ZDUSSCGKSA-N 316.385 1.158 0 1 DDAF COc1c([C@H]2CCCN2C(=O)c2ccc(=O)[nH]c2)c(C)nn1C 72234248 RVQWNCYTXKEMRS-GFCCVEGCSA-N 316.361 1.403 0 1 DDAF Cc1csc2c(=O)n(CCCN3CCC[C@@H](O)C3)cnc12 32541221 IVGQMUYYCGFEFM-GFCCVEGCSA-N 307.419 1.613 0 1 DDAF O=C(NC1CC1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1 299841966 GHBZQXYDBVUFPL-UPJWGTAASA-N 306.341 1.021 0 1 DDAF CS(=O)(=O)c1ccc2nc(C[S@@](=O)CC3CC3)[nH]c2c1 586958951 KIVGBQROLJEMBD-IBGZPJMESA-N 312.416 1.625 0 1 DDAF NS(=O)(=O)c1cccc2nc(CCc3cccc(O)c3)[nH]c12 586896544 TUSYBQUZCKPHCA-UHFFFAOYSA-N 317.370 1.701 0 1 DDAF Nc1ncc(Cl)nc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587087329 OLOMBFJNOVOXFM-UHFFFAOYSA-N 313.712 1.231 0 1 DDAF N=c1[nH]cc2nc(-c3ncc(Br)cc3F)nc-2[nH]1 587157492 NJGANSGDANMHKL-UHFFFAOYSA-N 309.102 1.681 0 1 DDAF OC[C@H](O)[C@H](O)c1nc2ccc(OCc3ccccc3)cc2[nH]1 586889212 JYTZOUQYCWJIQB-HOTGVXAUSA-N 314.341 1.529 0 1 DDAF O=C(c1cn(C23CC4CC(CC(C4)C2)C3)nn1)N1CCNCC1 1772575689 QBUGSBRBYBFADV-UHFFFAOYSA-N 315.421 1.249 0 1 DDAF Cc1ccc(OCNC(=O)NCc2cnc(C)nc2N)cc1 169349066 OCWAEFMOSYIXDL-UHFFFAOYSA-N 301.350 1.511 0 1 DDAF CC(=O)O[C@H]1C[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3C2=C1C 169653613 FFGLZQUYRFNCIG-DVMRCCSXSA-N 308.374 1.977 0 1 DDAF CS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1)C2 3955781 MIPCJURDXWBZGS-UHFFFAOYSA-N 323.418 1.576 0 1 DDAF CCN(CC)C(=O)[C@@H]1CCC[C@H](NC(C)=O)CN(C)C(=O)C1 2356381383 KOSHEWXDXCQPCN-KGLIPLIRSA-N 311.426 1.008 0 1 DDAF CC[C@@H](C)O/C(O)=C1\C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@]12O 104075841 USIPOTUOUREELX-SJBVGXBDSA-N 317.341 1.818 0 1 DDAF COc1cc(O)c2c(c1)O[C@@H](C1(O)CCC(=O)CC1)CC2=O 2356557191 FAQZKDGZPCJHSW-CQSZACIVSA-N 306.314 1.609 0 1 DDAF COc1cc(O)c2c(O)c3c(cc2c1)C[C@@](O)(OC)CC3=O 2356751339 VLKSTOXYUPUMDY-MRXNPFEDSA-N 304.298 1.724 0 1 DDAF C[C@@H]1CC(=O)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1 2356842769 MXVPKZLJHGRLDD-RKDXNWHRSA-N 322.313 1.480 0 1 DDAF CCN(CC)C(=O)C(=O)N1CCSc2ccc(OC)cc2C1 35284296 XRRDCPAAEJSDPF-UHFFFAOYSA-N 322.430 1.998 0 1 DDAF O=C1NN[C@H](C(=O)Nc2n[nH]c3ccccc23)[C@@H]2CCCC[C@H]12 618014948 OZGORLWQPXGMHI-NRUUGDAUSA-N 313.361 1.311 0 1 DDAF COc1ccc(CN2CC[C@H](O)[C@@H](NC(C)=O)CC2)c(OC)c1 299852877 YTEBYJYPTFNJTI-HOTGVXAUSA-N 322.405 1.165 0 1 DDAF Cc1ccccc1C(=O)N1C[C@H]2OCCN(c3ncccn3)[C@@H]2C1 299841754 DHRIEUAOYANMOU-HZPDHXFCSA-N 324.384 1.515 0 1 DDAF C[C@]1(c2nc3c(N)ncnc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173341 BTUWFFJDNIXQJU-OAHLLOKOSA-N 313.292 1.703 0 1 DDAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(N)ncc3[nH]1)C2 587246968 KTAAOHXFTVCBFT-QGZVFWFLSA-N 309.373 1.892 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@@H](C(=O)O)NC[C@@H]31)O2 587399909 KUYYDMQDKPLLAX-SKGSJBHLSA-N 316.357 1.364 0 1 DDAF CCNc1ncc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587427541 DMSITQKZHWHNAX-WBMJQRKESA-N 311.341 2.406 0 1 DDAF CC(C)Oc1ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1 587970572 KOMPJAPRBPNEKG-ZSBIGDGJSA-N 304.302 1.849 0 1 DDAF CCNC(=O)NCCc1ccc(OC[C@H](O)CNC(C)C)cc1 169336729 BHTSSCUHJMCYEX-OAHLLOKOSA-N 323.437 1.286 0 1 DDAF Cc1c(O)ccc2c1[C@@]1(CCCN3CCC[C@@H]31)N[C@H](C(=O)O)C2 963474636 XDRIQEOXWMQKFK-JOQOYGCGSA-N 316.401 1.753 0 1 DDAF COc1ccc(C(=O)Nc2[nH]nc3c2CN(C(C)=O)C3)cc1 14949165 WKUZSVHNZTYTJG-UHFFFAOYSA-N 300.318 1.533 0 1 DDAF CCOCn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169320925 FKCPGMNSYKTHEK-UHFFFAOYSA-N 313.313 1.910 0 1 DDAF CCn1nnnc1SCC(=O)Nc1cc(OC)cc(OC)c1 410541 LNCZXZWPGRAQAC-UHFFFAOYSA-N 323.378 1.441 0 3 DDAF CCCO[C@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21 4155527 WHYCYJUAIQNWPT-OFTGVCEQSA-N 302.367 1.810 0 1 DDAF CCO/C(O)=C1\C(CC)=N[C@@]2(O)c3ccccc3C(=O)[C@@]12O 103521567 IUWNTGBFEDHZRV-KBYULJEUSA-N 303.314 1.430 0 1 DDAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccc(N)cc1)C2 100645117 APSXUHZDZKOQMG-YIYPIFLZSA-N 304.346 1.362 0 1 DDAF CCOC(=O)c1cnc(SC)nc1NN1C(=O)C=C(C)C1=O 29391808 NVROPPGYYYTZRD-UHFFFAOYSA-N 322.346 1.017 0 1 DDAF CCCSc1oc(N)nc1-c1ccc(P(=O)(O)O)o1 169321431 ILNDJLKFNLSNIT-UHFFFAOYSA-N 304.264 1.822 0 1 DDAF CC[C@@H]1C(=O)N(C(=O)OCc2ccccc2)[C@@H]1OCC(=O)O 27627781 NGPZOFVVHCJQEZ-BXUZGUMPSA-N 307.302 1.619 0 1 DDAF Cn1c(CC=CNC(=O)c2cc(Br)c[nH]2)c[nH]c1=N 2356738289 DTUUHTUDYFSPQL-UHFFFAOYSA-N 324.182 1.409 0 1 DDAF O=C1[C@@H]2CCCN2C(=O)N1CCCCNCc1ccccc1 73199414 CVDJZKCTDJJSJG-HNNXBMFYSA-N 301.390 1.983 0 1 DDAF Cc1ccc(-c2cc(C(=O)NCc3ccccn3)nc(N)n2)o1 45390699 LJKPWPQGCKKQKY-UHFFFAOYSA-N 309.329 1.952 0 1 DDAF COCCN1C(=O)CC[C@@]1(C)c1nnnn1Cc1ccccc1 199215040 RBGZLQJXIZRDEG-INIZCTEOSA-N 315.377 1.205 0 3 DDAF Nc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)n1 42921270 MPXGXZJPDNLULM-UHFFFAOYSA-N 310.317 1.226 0 1 DDAF Cc1oc([C@@H]2NC[C@H](O)[C@H]2O)cc1C(=O)Nc1ccccc1 261186385 XPEGIGALEVPIAG-AEGPPILISA-N 302.330 1.206 0 1 DDAF COc1nccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12 587205060 WVUDDUQIQQHKQF-SNVBAGLBSA-N 319.365 1.045 0 1 DDAF COc1cc(OC)c2[nH]c([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2c1 587969820 AHKXSHAXVCXGMB-ILWJIGKKSA-N 306.274 1.079 0 1 DDAF Cc1nc(N)ncc1[C@@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963014748 AGIQIUOVOOAPJI-VOJFVSQTSA-N 323.400 1.684 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@]12CN3CC[C@@H]1[C@H]2C3 169727023 VQZUPPBUGNMRJI-IQMDTDKHSA-N 307.781 1.365 0 1 DDAF CN1C(=O)[C@H](O)[C@H](c2ccccc2)[C@@]1(O)[C@H](O)c1ccccc1 2356329861 ALITVAWGEMGHBI-BVIKNXMNSA-N 313.353 1.025 0 1 DDAF O=C(c1csnn1)N1CCC2(CC1)CN(c1ccncc1)C2 3955791 ITMRTOIMJREXFZ-UHFFFAOYSA-N 315.402 1.676 0 1 DDAF CC(C)(C)n1nc(-c2ccc3c(N)n[nH]c3c2)c(C(N)=O)c1N 103252534 JWPDIUTUSKBAGX-UHFFFAOYSA-N 313.365 1.445 0 1 DDAF CC(=C[C@H](C)[C@H](C)O)[C@@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O 2356385376 YPVPXINVSPPRIQ-UDBGDZOYSA-N 324.373 1.723 0 1 DDAF CSCC[C@H](N)C(=O)NC(Cc1ccc(O)cc1)=C(O)O 100387686 KJVOEHMCEFPLHJ-NSHDSACASA-N 312.391 1.416 0 1 DDAF endogenous,in-vitro COc1ccc2nc3n(c(=O)c2c1)-c1ncccc1C(=O)N[C@H]3C 61921386 HKVQPWXKAJDDBE-VIFPVBQESA-N 322.324 1.594 0 3 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@H]1O)C1CCCC1 2356418716 TYGRYYOCZCPLIN-OWCLPIDISA-N 310.438 1.343 0 1 DDAF O=C1NC(=O)[C@@]2(CCn3c(=O)ccc4cc(Cl)cc2c43)N1 26491668 MDXLAFAZKZDHOT-AWEZNQCLSA-N 303.705 1.093 0 1 DDAF CC(=O)O[C@@H]1C[C@H]2C[C@H](O)[C@@H]([C@@H](O)c3ccccc3)[C@H]1N2C 2356631860 QTPGJJLBUUBVKK-NEMWNAMBSA-N 305.374 1.105 0 1 DDAF Cc1nccc(C[C@@H]2[C@H](NC3CCCCC3)C[C@@H](O)[C@H]2CO)n1 2356639273 KDRNLPXZFBQODB-WNRNVDISSA-N 319.449 1.608 0 1 DDAF C[C@]1(C(=O)O)CS[C@H]([C@H]2CSC(c3ccccc3O)=N2)N1 2356820056 FHSNJSGPSZOMPX-GAJTVXKRSA-N 324.427 1.760 0 1 DDAF COc1c(C[C@@H]2O[C@@]2(C)CO)c(=O)n(C)c2c(OC)cccc12 14887331 BZDFOMRJKPRVGA-GUYCJALGSA-N 319.357 1.248 0 1 DDAF biogenic OC[C@@H]1O[C@@H](n2cnc3c(NC4CC4)cc(Cl)nc32)C[C@H]1O 40457043 AUJHFUGPDUUDRO-JFGNBEQYSA-N 324.768 1.300 0 1 DDAF CC(C)(C)OC(=O)N1CC[C@@H]2CCN(S(C)(=O)=O)C[C@@H]21 199266306 WEBIJXLKASUQNU-QWRGUYRKSA-N 304.412 1.277 0 3 DDAF O=C(O)C[C@@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1 95675450 BUQXSKBONOCLOA-AVGNSLFASA-N 308.334 1.191 0 1 DDAF CNS(=O)(=O)c1ccc(F)c(Nc2nc[nH]c3nccc2-3)c1 146043444 SBUBHCYOQIGUFR-UHFFFAOYSA-N 321.337 1.700 0 1 DDAF CN(C)CCCNC(=O)O[C@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1C2=O 263590967 LRENDKFVMZWAAK-BARDWOONSA-N 323.437 1.454 0 3 DDAF N=c1ncc(-c2cccc(-c3nc4c(O)nc(=N)[nH]c4[nH]3)c2)c[nH]1 587253618 CFIVNBAXHPVPKT-UHFFFAOYSA-N 320.316 1.008 0 1 DDAF COC(=O)C(=O)C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440758 ARQBSETZTDTCAH-HWPZZCPQSA-N 304.298 1.334 0 1 DDAF CC(=O)C[C@@]1(c2cnn(C)c2)c2ccsc2CCN1C(N)=O 962713658 PEBDTEUFPVLWOB-OAHLLOKOSA-N 318.402 1.641 0 1 DDAF CCN1CC[C@]2(NCCc3ccc(F)c(C)c32)[C@H](C(=O)OC)C1 962303112 UQTLRKHNBVOANA-KSSFIOAISA-N 320.408 1.990 0 1 DDAF O=c1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)n[nH]1 11536213 UJIMGLGZWPXNND-UHFFFAOYSA-N 304.249 1.622 0 1 DDAF N[C@H](CCCCNC(=O)Oc1ccccc1)C(=O)N1CCCC1 1857744344 RUPGAEPPLXGBLN-OAHLLOKOSA-N 319.405 1.895 0 1 DDAF O=C(CCc1cc(O)cc(O)c1)NCCc1cc(O)cc(O)c1 1650620 JXQNQSJCCAHWLV-UHFFFAOYSA-N 317.341 1.801 0 1 DDAF O=S1(=O)NN=C(NCc2ccc(F)cc2)c2ccccc21 1629786 VYRXJABLUQTIJZ-UHFFFAOYSA-N 305.334 1.569 0 1 DDAF O=C1C[C@H](n2nnnc2-c2ccccc2Cl)[C@@H]2CO[C@@H]1O2 101084432 ZILWLYWWNDPPOD-XHVZSJERSA-N 306.709 1.249 0 1 DDAF O=C(O)Cc1ccc([C@H]2C(=O)[C@H]3SC=C[C@@H]3NC2=S)cc1 28712510 IYRIFOOVYCNVAK-JKOKRWQUSA-N 319.407 1.895 0 1 DDAF NC1=Nc2[nH]cnc2[C@@H](OCc2cncc(Br)c2)N1 27564274 PFYZTDBTAKFOTL-SNVBAGLBSA-N 323.154 1.332 0 1 DDAF Cc1cc(C2=NNC(=O)Cc3cc4c(cc32)OCCO4)ccc1N 28566338 IHYCMGLIWJZXQG-UHFFFAOYSA-N 323.352 1.773 0 1 DDAF Nc1nc(N2CCN(Cc3ccc(F)cc3Cl)CC2)n[nH]1 27651889 QUESAOMNSHRBBX-UHFFFAOYSA-N 310.764 1.502 0 1 DDAF OC[C@@H]1CC[C@@H](n2cnc3c(OCC(F)(F)F)ncnc32)O1 27302450 ACDJWXCXVVJKHV-YUMQZZPRSA-N 318.255 1.437 0 1 DDAF O=C(NC[C@@H]1OC[C@H](NC2CCCC2)[C@H]1O)Nc1ccccc1 2356713492 KNIKQEAMJDKNBO-HRCADAONSA-N 319.405 1.469 0 1 DDAF CCc1c(OC)cc2c(c1O)C(=O)CC[C@@]21C[C@H](O)C(=O)O1 2356770411 PDJSZHDYTSMZSW-MEDUHNTESA-N 306.314 1.443 0 1 DDAF CC(=O)OCCC(=O)[C@@H]1[C@@H]2CC[C@H](C)[C@H](O)[C@@H]2C=C[C@@]1(C)O 2356800641 QFCMNBMDGYCRSX-GDXZVKMASA-N 310.390 1.469 0 1 DDAF CC(=O)OCCC(=O)[C@@H]1[C@@H]2CC[C@H](C)[C@H](O)[C@H]2C=C[C@]1(C)O 2356800642 QFCMNBMDGYCRSX-LEBSVUNGSA-N 310.390 1.469 0 1 DDAF COCCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O 72174742 FHPNWCNGEQPTBD-CQSZACIVSA-N 318.329 1.080 0 1 DDAF CNCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O 35298013 DNDYZBPAVKWSOI-UHFFFAOYSA-N 313.313 1.954 0 1 DDAF C[C@]12CC(=O)[C@@H]3C[C@@]1(O)O[C@H](O2)[C@@H]3OC(=O)c1ccccc1 238757878 CLFSAVBFICIRCY-KMMZQJMOSA-N 304.298 1.025 0 1 DDAF O=S1(=O)C=C[C@@H](CO)N1Cc1ccc(Br)cc1 96021111 FGVMPNSDOMXAMR-NSHDSACASA-N 318.192 1.469 0 3 DDAF CCCCc1nc(Cl)c(C(=O)N[C@@H](C)C(=O)OC)n1C 473132409 RXAIOWUCESIOES-QMMMGPOBSA-N 301.774 1.707 0 1 DDAF CC(C)[C@@H](C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O 653804914 NIBPOBGOGLVDMA-SECBINFHSA-N 300.366 1.924 0 1 DDAF CC[C@H]1CNC(=O)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442485 YFOKPVCBYDXPEA-BFCNOCSMSA-N 301.342 1.728 0 1 DDAF COc1cccc(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1 587930168 DWJZNBJPYQQKGW-UHFFFAOYSA-N 317.370 1.810 0 1 DDAF CCOC(=O)CCOCCCOCCc1nc2cnncc2[nH]1 587567374 HHRXYPSRXXRTIY-UHFFFAOYSA-N 322.365 1.272 0 1 DDAF CN[C@H](c1cccnc1)c1nc2ccc(C(=O)N(C)C)cc2[nH]1 587224875 SHDUCZOZHUYWHM-OAHLLOKOSA-N 309.373 1.969 0 1 DDAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@H](O)C1 1772626278 RPDXIVGCXOQYAC-GFCCVEGCSA-N 308.288 1.109 0 1 DDAF Cc1nn(C)cc1-c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)nc1 1857618485 LFGKFGRTXYUMGM-CYBMUJFWSA-N 310.361 1.076 0 1 DDAF CO[C@@H]1C[C@@H]2CN(C(=O)c3cccc4c3OCCO4)C[C@@H]2C1 1857621421 PIJVNRYTDMBDNJ-CLLJXQQHSA-N 303.358 1.955 0 1 DDAF NC(=O)c1cc(F)cc2[nH]c(C3=N[C@@H]4CCNC[C@@H]4S3)nc12 1857773298 KQRUVCRIBJGRNK-SCZZXKLOSA-N 319.365 1.025 0 1 DDAF CCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 2497467 FDWNFLHBPVPNDY-KSSYENDESA-N 302.367 1.810 0 1 DDAF Oc1ccc2ccc(S[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2c1 28825532 JGERGBKXKRWLPH-BARDWOONSA-N 308.355 1.077 0 1 DDAF NC(=O)C(=O)NC=Cc1c[nH]c2cc(Br)ccc12 2356565317 VRHRWFQFMUNWJY-UHFFFAOYSA-N 308.135 1.503 0 1 DDAF CCC=C1C[C@@H]2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1 2356849610 PXFUFMBZHQBOIT-GFCCVEGCSA-N 302.330 1.904 0 1 DDAF NCCCNCCCCNCCCNC(=O)Nc1ccccc1 27713488 LFADCKLRFUABNK-UHFFFAOYSA-N 321.469 1.506 0 1 DDAF Cc1cccc(N2C(=O)C(Cl)=C(N3CCN[C@@H](C)C3)C2=O)c1 64527309 RRLJJPHZFPEBJB-NSHDSACASA-N 319.792 1.612 0 1 DDAF COC(=O)[C@@H]1CCCN1C(=O)OCOC(=O)c1ccccc1 72181742 INVQIRMQMPCLIP-LBPRGKRZSA-N 307.302 1.575 0 1 DDAF CC(=O)OCc1ccc([C@@](C)(O)COC(=O)C(C)C)c(O)c1 14588673 JTMPYXWQKWKIRR-INIZCTEOSA-N 310.346 1.862 0 1 DDAF biogenic CCCCn1nnnc1[C@@]1(C)CCC(=O)N1Cc1cccnc1 199214277 SHQVKVCWVAYTNG-MRXNPFEDSA-N 314.393 1.906 0 3 DDAF COc1ccc2c(c1)O[C@H]1[C@H]3C=C[C@H](OC)C=C3OC[C@]21O 238781673 AUDQHYJEGIEFSB-GMRXNFQLSA-N 302.326 1.759 0 1 DDAF O=C1COc2cc(-c3ccc4c(O)nc(O)nc4n3)ccc2N1 587555076 NDGZDJPZLZUWFC-UHFFFAOYSA-N 310.269 1.434 0 1 DDAF CC1CCC(NS(=O)(=O)Cc2nc3ncc[nH]c-3n2)CC1 586953575 VCZSYUKGSOPVJJ-UHFFFAOYSA-N 309.395 1.303 0 1 DDAF Cc1c(Br)ccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c12 586886679 GMCSJRPCZGKIRE-IUCAKERBSA-N 315.123 1.113 0 1 DDAF Cc1nccc2nc(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)[nH]c12 586937294 YEUYGZKUKHAOHG-UHFFFAOYSA-N 319.390 1.948 0 1 DDAF Cn1ncc2c1CCC[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962897825 NLEGZRPTYWOASK-YOEHRIQHSA-N 315.348 1.738 0 1 DDAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1cccnc1N)NCC2 962922492 JLPCZODUHXIXSF-SFHVURJKSA-N 310.401 1.775 0 1 DDAF O=C(C[C@H](O)[C@H](O)CO)c1nccc2c1[nH]c1ccccc12 13383338 RSEGMZMZRFXVDC-GXTWGEPZSA-N 300.314 1.003 0 1 DDAF biogenic NC(=O)c1cc[n+](COCN2C=CC(=CN=O)C(F)=C2)cc1 1857587208 HAEPWQSEVSLQIZ-UHFFFAOYSA-O 305.289 1.295 0 1 DDAF Cc1ccc(C(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1 4127430 AFHPWODMQGXJFV-XPCVCDNBSA-N 308.330 1.389 0 1 DDAF C[C@@]1(C(=O)N2CCOCC2)CON=C1c1ccc(Cl)cc1 768770 PONBIKFYMHFSPP-OAHLLOKOSA-N 308.765 1.939 0 1 DDAF C[C@H]1/C=C\CC(=O)OC[C@H](C)C(=O)N2CCC[C@@H]2C(=O)OC1 7998247 BBBADAQSTKYQGG-FMYDZJLYSA-N 309.362 1.296 0 1 DDAF Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCNC1 8581922 FHNLPTRXVQOXQO-VIFPVBQESA-N 314.324 1.455 0 1 DDAF COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(OC)cc1 8679926 BNLMZNHYUQVKBY-FSDCSDTHSA-N 319.401 1.972 0 3 DDAF COC(=O)[C@H]1CCCN1C(=O)C(=O)c1c[nH]c2ccccc12 103271238 WRRZPBYFMHCXPZ-CYBMUJFWSA-N 300.314 1.515 0 1 DDAF O=c1[nH]/c(=C\c2ccc(Cl)cc2)c(=O)[nH]/c1=C\c1ccccc1 28011500 HHUPKFZZDPUAAU-XCMCHEKJSA-N 324.767 1.374 0 1 DDAF O=P(O)(O)[C@H](F)c1cccc([C@H](F)P(=O)(O)O)c1 27560880 DPHGQZZZVJHEPR-OCAPTIKFSA-N 302.106 1.978 0 1 DDAF CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccc(F)cc2)[C@@H]1O 2356834754 KELKADMIALCJSG-NRKLIOEPSA-N 324.396 1.110 0 1 DDAF O=C([C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2)N1CCCCC1 45336067 HJQSBBFYQXAWBW-YESZJQIVSA-N 316.401 1.625 0 1 DDAF CN1C(=O)N(c2ccc(C#Cc3cnn(C)c3)cn2)CC1(C)C 144750145 FGFZTQXFKXNZHI-UHFFFAOYSA-N 309.373 1.865 0 1 DDAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](C)[C@H](CN(C)C)O2 95661745 KRZSCTVURGIREX-BZNIZROVSA-N 319.405 1.676 0 1 DDAF CCOc1ccc2c(c1)n1ncc(Br)c1[nH][n+]2=O 377813300 TWWXLQPRIZKKOQ-UHFFFAOYSA-N 310.131 1.891 0 1 DDAF COCCNC(=O)[C@H]1C[C@H]2OCC[C@@H]2N(Cc2ccoc2)C1 299842901 JYTBIWHZNYSFHO-SOUVJXGZSA-N 308.378 1.022 0 1 DDAF CCOC(=O)[C@H]1COC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455730 PRVKVFMFEJMXOW-PSTGCABASA-N 318.325 1.391 0 1 DDAF Nc1nc(O)c2nc(C[C@H]3OCCc4ccsc43)[nH]c2n1 587033962 AKZNRZGMSXAXHL-SSDOTTSWSA-N 303.347 1.559 0 1 DDAF Cc1ncc([N+](=O)[O-])n1CCOC(=O)[C@H](N)Cc1ccccc1 225707739 DIRWSPBASFXMTG-CYBMUJFWSA-N 318.333 1.213 0 1 DDAF CC(C)COC(=O)[C@H]1[C@@H]2C(=O)N(C3CCCC3)C[C@]23C=C[C@H]1O3 5817309 XWYTZJYDSLCDCZ-ATNYBXOESA-N 319.401 1.910 0 1 DDAF C/C=C\C(C)=C\[C@@](C)(O)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 14593398 OTCGXJRNGOQUDA-NEZMNZETSA-N 323.389 1.023 0 1 DDAF COC(=O)C1=CN=C[C@H](C(=O)OC)[C@H]1c1cccc(OC)c1 169688706 ZZJIVDRIXMCFAO-GXTWGEPZSA-N 303.314 1.709 0 1 DDAF O=c1[nH]c2ccc(S(=O)(=O)Nc3cccnc3)cc2s1 2461417 GIVXSJCSIWICLP-UHFFFAOYSA-N 307.356 1.785 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(SCCN)cc21 6425859 IWWJUVSVSYUGKY-UHFFFAOYSA-N 310.350 1.910 0 1 DDAF CSc1c(Cl)nc(N(C)C)nc1N1CCN(C)CC1 29241170 RTRPKBOGOKUCNZ-UHFFFAOYSA-N 301.847 1.670 0 1 DDAF Cc1nc2ncnn2c2c1CCN2[C@@H](C)[C@@H](O)c1ccccc1 28016237 FZCXAHKAYXMLKZ-SWLSCSKDSA-N 309.373 1.917 0 1 DDAF CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 69485926 BVRPESWOSNFUCJ-WKPIXPDZSA-N 317.389 1.653 0 1 DDAF endogenous,in-man Oc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 34801554 QCKDOONRRZRSPO-INIZCTEOSA-N 303.358 1.670 0 1 DDAF O=C(Nc1cn[nH]c1)c1ccc2cc3n(c2c1)CCCNC3=O 73221284 ULNZFQKAFXCYBO-UHFFFAOYSA-N 309.329 1.750 0 1 DDAF CC(=O)O[C@H]1C[C@]2(C)C(=C(C)CC[C@H]2O)[C@H]2OC(=O)[C@@H](C)[C@H]12 238771426 POMONEPZSUVQIV-DDJSZTFHSA-N 308.374 1.977 0 1 DDAF O=C(C1CCOCC1)N1[C@H](CO)[C@H]2c3ccccc3NC[C@H]21 95569038 LKIKKWSBSFRHCD-OAGGEKHMSA-N 302.374 1.194 0 1 DDAF O=C1CNC[C@@H]2[C@H](c3ccc(C4=CCCCC4)cc3)[C@H](CO)N12 95797354 MYPHLQNYTHZFLP-AOIWGVFYSA-N 312.413 1.903 0 1 DDAF CCS(=O)(=O)NCCCc1nc2c(F)cnc(Cl)c2[nH]1 586942891 SJGSQKWOKMMMEK-UHFFFAOYSA-N 320.777 1.622 0 1 DDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(Br)c(C)nc2[nH]1 587236732 YKYVAZJCZIOLFM-NKWVEPMBSA-N 309.167 1.878 0 1 DDAF COC(=O)CC[C@H](N)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587258550 NCYINZCABUEIJI-YFKPBYRVSA-N 303.244 1.276 0 1 DDAF CSc1ncc2c(n1)CCc1cc3c(O)nc(O)nc3nc1-2 587562902 MOLCBUIWUDQKII-UHFFFAOYSA-N 313.342 1.714 0 1 DDAF CCCN1CCCN(c2ccc(O)c3c2OCC(=O)N3)CC1 1772600197 QLRIUZVNMLEJEJ-UHFFFAOYSA-N 305.378 1.645 0 1 DDAF Cc1ncc(CN2CC[C@@H](N3CCCCCC3)[C@H](O)C2)n1C 11662234 MRJYKDBZZJJGRQ-IAGOWNOFSA-N 306.454 1.540 0 1 DDAF CC(=O)N1C(=O)[C@H](C)[C@@H]2[C@@H]1CCN2C(=O)OCc1ccccc1 13835193 GLWBEGURQKCXAV-BYCMXARLSA-N 316.357 1.791 0 1 DDAF CC[C@H](C)[C@H](O)C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@@]1(C)CO1 14414838 PXZGUAVTZUPRMI-BSABJHKKSA-N 324.373 1.847 0 1 DDAF endogenous,in-man Cc1nc(C(=O)N[C@@H]2CCCN(C3CCN(C)CC3)C2)cs1 19301011 GWQOGKLYQHPCLG-CYBMUJFWSA-N 322.478 1.740 0 1 DDAF CC(C)NC(=O)c1cc2c(OC(=O)N(C)C)cccc2[n+](C)c1 1857537840 GYRQDJJXSXVSSO-UHFFFAOYSA-O 316.381 1.863 0 1 DDAF COc1ccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)n[nH]2)cc1 1857576491 KKHFHNFBPGGWRA-GFCCVEGCSA-N 311.345 1.370 0 1 DDAF O[C@@]12[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]1[C@H]6[C@@H]([C@@H]35)N2CCc1ccc2c(c1)OCO2 101592008 MYZBXDLMEOAPIJ-AISJZKDKSA-N 323.392 1.718 0 1 DDAF COCCCNc1nc2nonc2nc1N1C[C@H]2CC[C@H]1C2 101657506 YMCYFTCDBJCUJW-UWVGGRQHSA-N 304.354 1.450 0 3 DDAF COC(=O)c1ccc2c(c1)nc1n2[C@H](CNC(C)C)COC1 2356462307 NEPPCEWYXVFFLW-GFCCVEGCSA-N 303.362 1.892 0 1 DDAF COC(=O)C(C)=C[C@H](O)c1cc2ccc(OC)c(O)c2oc1=O 2356569383 LOHUNZDPICOFEB-NSHDSACASA-N 320.297 1.660 0 1 DDAF CCO[C@H]1[C@@H](O)[C@@H](O)[C@@H](c2ccccc2)OC(=O)C[C@H]1OCC 13311524 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2356639688 ZVLJQDUVBIGMSK-VQHPVUNQSA-N 321.465 1.746 0 1 DDAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@@H]2c1ccc(F)cc1 71340268 BZEXDHQVTJDDPI-CZUORRHYSA-N 306.289 1.930 0 1 DDAF CCC(=O)CC[C@@H]1N(C=O)CC[C@]12C(=O)Nc1ccccc12 14689439 YTWQDQXQXNAHQJ-DOTOQJQBSA-N 300.358 1.867 0 1 DDAF biogenic COc1ccc([C@@]2(O)COc3cc(O)cc(O)c3C2=O)c(O)c1 14645806 MPHUIXUWWQSYED-INIZCTEOSA-N 318.281 1.275 0 1 DDAF biogenic CCOC(=O)CCc1nc2nc(N3CCCC3)ccc2[nH]c1=O 82231424 QBVVERLNSBDMFA-UHFFFAOYSA-N 316.361 1.414 0 1 DDAF CC(C)(C)C(=O)OC[C@@H](NC(=O)OCc1ccccc1)C(=O)O 95535299 YRGZZWVVNGYXEY-GFCCVEGCSA-N 323.345 1.955 0 1 DDAF COc1ccc(-c2cc(C(=O)N[C@H]3CCC[C@H]3O)no2)cc1 621430216 NBWXKRJXANIYES-GXTWGEPZSA-N 302.330 1.993 0 1 DDAF CCOC(=O)CNC(=O)Cn1c(-c2ccoc2)nc(C)c1C 299852714 WQDFWXULFKKRQH-UHFFFAOYSA-N 305.334 1.439 0 1 DDAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2c(O)ncnc2[nH]1 587051493 DAVLWHXAZYONRV-MRVPVSSYSA-N 305.725 1.660 0 1 DDAF Cc1ccnc2c1CCN[C@]21C=NN(CC(=O)O)c2ccccc21 963067894 ATGAUXKLFYOANY-SFHVURJKSA-N 322.368 1.670 0 1 DDAF O=C(NCc1ccccc1)[C@@]1(O)CCN(c2ccccc2)C1=O 147213758 GAVKGXIVIGVSBC-SFHVURJKSA-N 310.353 1.471 0 1 DDAF CC(=O)[C@H]1[C@H](c2ccc(O)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 12377560 RWNCLEMRFYFQSP-NHCYSSNCSA-N 318.251 1.202 0 1 DDAF COC1(c2ccccc2)CN(C(=O)N[C@@H]2CCN(C#N)C2)C1 1857550261 CBUQPKTTXQIPEI-CQSZACIVSA-N 300.362 1.109 0 1 DDAF O=C(CNC(=O)c1ccc2ccccc2n1)NCc1ccncc1 1857565180 AEQUONXMFNEZSE-UHFFFAOYSA-N 320.352 1.676 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@H](C)[C@@H]2CC3=C(C)C(=O)O[C@@]3(O)C[C@]21C 2356337558 WXEOHWKAFOVHML-XKJMGSGVSA-N 324.373 1.297 0 1 DDAF Cn1cc(-c2nc3cncnc3n(CCN)c2=O)c2ccccc21 4239056 ZXPLLIAKADLNRZ-UHFFFAOYSA-N 320.356 1.304 0 1 DDAF O=C1c2cc(O)cc(O)c2O[C@@H](O)[C@H]1c1ccc(O)c(O)c1 6862946 WBGKMAVZYFBMQE-SWLSCSKDSA-N 304.254 1.186 0 1 DDAF biogenic CC1=CC2=c3cccc(C)c3=N[C@@H](c3ccc4c(c3)OCO4)N2N1 104008902 SIGLNIZHXJWFTC-LJQANCHMSA-N 319.364 1.888 0 3 DDAF O=C(CCNc1c(N2CCCC2)c(=O)c1=O)NC1CCCCC1 20484037 VGTVOVBLWLGLSW-UHFFFAOYSA-N 319.405 1.134 0 1 DDAF CSC[S@](=O)C[C@H](CO)NC(=O)/C=C/c1ccccc1 26997861 BOWHOBDPCRXTAM-OCIFBBHSSA-N 313.444 1.246 0 1 DDAF CC(=O)O[C@@H]1[C@H](C)C[C@]2(O)N3CCC[C@H]4C(=O)C[C@@H]1[C@]42CCC3 2356417418 AKCWSFCMVXYCNL-ZCQAHWFZSA-N 321.417 1.728 0 1 DDAF CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@@]2(C)C12CC2 504574951 JEEMXIZVKNXKNM-SRFBJZQXSA-N 322.401 1.565 0 1 DDAF biogenic O=C(OCCc1cc2ccccc2c(=O)o1)N1CCOCC1 36388777 ZGSHKIHOMHTULA-UHFFFAOYSA-N 303.314 1.804 0 3 DDAF O=C1CCCN1Cc1nc(-c2ncc3cccnc3c2O)n[nH]1 1911582607 UINBEYNRYIKOKM-UHFFFAOYSA-N 310.317 1.243 0 1 DDAF COc1ccnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1 139661049 HPJMESFZRYLUAQ-ZDUSSCGKSA-N 313.361 1.875 0 1 DDAF CCN1C(=O)OC[C@H]1C(=O)NCc1ccc(F)cc1Cl 43199811 IHXUAUQICBCLFY-NSHDSACASA-N 300.717 1.936 0 1 DDAF Cc1cc(N)nc(COCCOCc2cc(C)cc(N)n2)c1 96284706 RTFXDSAWXAMDCZ-UHFFFAOYSA-N 302.378 1.991 0 1 DDAF CCOC(=O)N[C@@H]1[C@H](OCc2ccccc2)[C@@H]2O[C@@H]1CC2=O 254076539 IQQHHPWRSOVMNA-BARDWOONSA-N 305.330 1.427 0 1 DDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](N)NO)N1 587749985 QXYWHANCDJFFGE-LKXWSVAYSA-N 318.190 1.601 0 1 DDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)Nc1ccccc1F 587369026 ZXMMNTDFMDTUAY-UHFFFAOYSA-N 314.276 1.756 0 1 DDAF NNc1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)ccn1 587652934 OZPXKPULWNUXNW-UHFFFAOYSA-N 315.720 1.419 0 1 DDAF COc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)c(OC)c1C 587786113 CIJJTITUBMMPNQ-UHFFFAOYSA-N 301.306 1.633 0 1 DDAF CC(=O)O[C@@H]1C[C@@](C)(O)C2=CCC(C)=C2[C@@H]2OC(=O)[C@H](C)[C@H]12 13325504 ZPTLTKQKVWFFNY-VNZWWNJCSA-N 306.358 1.897 0 1 DDAF in-man CCO[C@@H]1OC(C(N)=O)=C[C@H](c2ccccc2)[C@H]1CCCO 13656438 KPMFWPIDWBSVDK-CKEIUWERSA-N 305.374 1.921 0 3 DDAF COc1ccc(C[N@]2C[C@@H]2Cn2cnc3c(N)ncnc32)cc1 1857622689 MHVNLFZWROWZPB-XUSGNXJCSA-N 310.361 1.302 0 1 DDAF Nc1ccccc1NC(=O)CCCCNC(=O)c1ccno1 117588992 RJPNUUOJSBLPJS-UHFFFAOYSA-N 302.334 1.796 0 1 DDAF O=c1cccccc1N1CCN(C[C@H](O)c2ccccc2)CC1 29569177 HYTFJYKCKOAAEV-IBGZPJMESA-N 310.397 1.902 0 1 DDAF CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)[C@](O)(CS(=O)(=O)O)CC1 33833857 ATJUNJLOOOPBEA-GBJTYRQASA-N 318.435 1.759 0 1 DDAF COc1cc2ccc(=O)oc2c(OC)c1OC[C@H](O)C(C)(C)O 14776329 UZRFRVJHGXPUNK-NSHDSACASA-N 324.329 1.321 0 1 DDAF biogenic COc1ccc(C[C@H]2CN(C(=O)CN(C)C)CC[C@@H]2OC)cc1 299843476 SDCNWZAALMNMFZ-RDJZCZTQSA-N 320.433 1.663 0 1 DDAF Cc1nccc2nc(-c3ccc(S(=O)(=O)N(C)C)o3)[nH]c12 586931229 OETWVVDONXKYGN-UHFFFAOYSA-N 306.347 1.777 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1cnn(C)c1)O2 587390708 HTZQTGPCZCTUEQ-OAHLLOKOSA-N 301.302 1.256 0 1 DDAF Nc1ncc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c(O)n1 587253353 IXBZGKQNKISMEU-UHFFFAOYSA-N 311.280 1.633 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(N)ncc2[nH]1 587230493 HGEULBWTOPPZTP-GHMZBOCLSA-N 317.393 1.577 0 1 DDAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(N)c(N)cc2[nH]1 587093791 GVSOZWPBCRNUQH-YFKPBYRVSA-N 301.272 1.857 0 1 DDAF CN(C)C(=O)Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587197938 YAYPACJTUHKSKK-UHFFFAOYSA-N 307.663 1.607 0 1 DDAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(N)ncc2[nH]1 587225728 SBWIYFGZRKRWCP-JTQLQIEISA-N 311.345 1.624 0 1 DDAF C/C=C/C(C)=C\[C@@H](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1 17060055 ATUBIBZJAGAIBW-RCSRNJKKSA-N 307.390 1.908 0 1 DDAF CCC[C@@H](c1nnnn1Cc1cccs1)N1CCN(C)CC1 19501955 DXQSAJLJUAFEPH-AWEZNQCLSA-N 320.466 1.872 0 3 DDAF C=c1[nH]n(-c2cccc(C(=O)O)c2)c(=O)/c1=C\C=C/c1ccco1 169686726 BBWOAWZBAPCROB-JZRVFFMBSA-N 322.320 1.361 0 1 DDAF CCCn1c(=O)c2[nH]c(C(F)(F)F)nc2n(CCC)c1=O 26578759 IVPIXRJFPDGXRS-UHFFFAOYSA-N 304.272 1.725 0 1 DDAF Cc1n[nH]c(SCc2cc(=O)n3nc(C4CC4)sc3n2)n1 20982655 CDBFXSWRIGCJIW-UHFFFAOYSA-N 320.403 1.747 0 1 DDAF O[C@H]1C=C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H]1O 28471737 HBOGTVGMKJOXLA-INDMIFKZSA-N 311.381 1.464 0 1 DDAF CC(=O)O[C@H](C=C(C)C[C@@H]1C=C(C)C(=O)O1)CC1=CC(=O)OC1 2356454821 YTQNOKOAXNFOOQ-HUUCEWRRSA-N 320.341 2.000 0 1 DDAF COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31C[C@@H](O)N(C)C2 2356775484 NJAONUQFLGTYPU-LSCFUAHRSA-N 303.358 1.169 0 1 DDAF COC[C@H](C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 38242849 RWMHXAKDIXTWCN-ZETCQYMHSA-N 303.771 1.435 0 1 DDAF N=C(N)c1cccc(-c2cn(-c3ccc(C(=N)N)cc3O)nn2)c1 45314743 QVZYMSWWWXOLOC-UHFFFAOYSA-N 321.344 1.208 0 1 DDAF CNCCN(C)Cc1nnnn1-c1ccc(OC(C)C)cc1 1911577487 RNAMWVAEWGSVOA-UHFFFAOYSA-N 304.398 1.101 0 1 DDAF CN(C)CCOC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82086378 KADGWINTRDFYLX-UHFFFAOYSA-N 304.302 1.789 0 1 DDAF COc1c2c(cc3c1OCO3)[C@@]13C=C[C@H](O)C[C@H]1N(CC3)C2 257584873 VXTCKUJRGBGTEH-IXBGWNDUSA-N 301.342 1.570 0 1 DDAF COc1ccc(C2=NO[C@@H]3[C@H](CO)C[C@H](CO)[C@H]23)cc1OC 653783603 AZOVDYUERUJOAH-YHYOWMERSA-N 307.346 1.044 0 1 DDAF COC(=O)Nc1ccc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cn1 587244789 KOIKGRCVFSAWJV-UHFFFAOYSA-N 319.712 1.611 0 1 DDAF CCc1cc(O)nc(SCc2nc3cnnc(O)c3[nH]2)n1 586966832 OYRCPRSETOEJDK-UHFFFAOYSA-N 304.335 1.409 0 1 DDAF CCOC(=O)[C@@]1(CC(=O)CC)NCCc2c(C(=O)O)cccc21 963124546 QYPSPUAQJYWITP-KRWDZBQOSA-N 319.357 1.658 0 1 DDAF COc1c(O)cc2c(c1Br)CN[C@@H](C(=O)O)C2 13379830 BVOBBOSZHIYEIL-SSDOTTSWSA-N 302.124 1.262 0 1 DDAF biogenic COc1ccc2c(c1)C(=O)[C@H](C[C@@H]1SC(=O)NC1=O)CO2 169327895 WYERPBBTXCMXNY-HQJQHLMTSA-N 307.327 1.628 0 1 DDAF CC(=O)[C@@H]1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1 169690021 LQMOHYXFRBNNAV-HOTGVXAUSA-N 324.336 1.645 0 1 DDAF COc1nc(OC)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2 205484531 UBSFPQASQDJAJC-OGTWGDGJSA-N 313.357 1.983 0 1 DDAF C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)C=C[C@]35O)[C@@H]1CCC2=O 4292873 TWKOITGXPNYPJO-PKWAZUJASA-N 302.370 1.799 0 1 DDAF CCNc1cccnc1N1CCN(C(=O)c2cnccn2)CC1 6385423 BXPLAOKORVNRBI-UHFFFAOYSA-N 312.377 1.266 0 1 DDAF Cc1cccc(O[C@@H]2COCCN(C(=O)c3cncnc3)C2)n1 2356287198 DWCIAVAXGNCPJL-AWEZNQCLSA-N 314.345 1.100 0 1 DDAF COC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 104404608 OIMVXRBBDDKOPR-FUTJPDQTSA-N 305.355 1.203 0 1 DDAF CS(=O)(=O)N1CCOc2cc(COc3ccccc3)cnc21 66077435 CAQVASBHJSOHTF-UHFFFAOYSA-N 320.370 1.819 0 1 DDAF CC(=O)O[C@@H]1CCN2CCC[C@@H]3C(=O)C[C@H]4C[C@@H](C)C[C@]32[C@@]41O 2356598311 MCFUSSOZBQRLFQ-RUWZBUOGSA-N 321.417 1.523 0 1 DDAF N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@@H]12 2356818806 DWRBETQDCYLCJR-UQOMUDLDSA-N 316.336 1.188 0 1 DDAF Cc1nc(CN)cc(NCCc2nc(C)c3c(n2)CCCC3)n1 39447481 YSQWGBIPRQNPEY-UHFFFAOYSA-N 312.421 1.876 0 1 DDAF CNc1cncc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)n1 73222925 DARCJPMHPYRUAA-UHFFFAOYSA-N 311.349 1.657 0 1 DDAF CCn1ccnc1COC[C@H](O)CN1CCc2ccccc2C1 219751867 HBQWSIQWSILAMY-QGZVFWFLSA-N 315.417 1.839 0 1 DDAF CCC(=O)N=c1cc(N=c2cc[nH][nH]2)nc(-c2ccccc2)[nH]1 473094011 UUQMPLRTSFFUHN-UHFFFAOYSA-N 308.345 1.803 0 1 DDAF Cc1nc(C(=O)O)c(N)c2c1C(=O)N(Cc1ccccc1)C2=O 653767993 WOQIAJBIDYXOSO-UHFFFAOYSA-N 311.297 1.467 0 1 DDAF COc1ccc(-c2nnc3n(C)c(=O)c4ccccc4n23)cc1N 653702261 HRJFKYULANSZOV-UHFFFAOYSA-N 321.340 1.839 0 1 DDAF Nc1nc(O)c2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2n1 587951114 RYUCRRHXCXCQGJ-UHFFFAOYSA-N 315.377 2.126 0 1 DDAF O=C(O)[C@H](O)[C@H](O)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586886300 FIHQOPQJZIJSCE-JGVFFNPUSA-N 324.642 1.714 0 1 DDAF O=C(O)COc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587555488 OSTOTCZWKDBDLH-UHFFFAOYSA-N 313.269 1.566 0 1 DDAF CCOC(=O)CNc1ccc(-c2nc3nc(N)ncc3[nH]2)cc1 587223796 GIECXZOWRXUYJS-UHFFFAOYSA-N 312.333 1.577 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccnc(O)c2[nH]1 587232105 TZEFXZYBQWBDMN-WDEREUQCSA-N 318.377 1.700 0 1 DDAF COC(=O)[C@](O)(CC(=O)Nc1ccccc1OC)C(F)(F)F 5918893 FPAZHQWLIJZGDT-GFCCVEGCSA-N 321.251 1.490 0 3 DDAF CCCC[C@H](C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)N(O)C=O 13536969 BCBJKOYYBJRFRY-VXGBXAGGSA-N 315.414 1.012 0 1 DDAF CCOC(=O)[C@@H]1C(=O)N[C@]2(C)C[C@H]1c1cc(OC)ccc1O2 196492 RCYWWPFQDPVVOX-RBOXIYTFSA-N 305.330 1.587 0 1 DDAF CC(=O)[C@H]1[C@H](c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F 1480291 ODZKPFXBDSJFNH-OYNCUSHFSA-N 308.281 1.558 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)Nc1ccc(F)cc1 4199455 GEOYDVZCBVQPLD-OWLDWWDNSA-N 316.332 1.795 0 1 DDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCCCC1 101748710 RDEGNBRMRGWRIT-UXOAXIEHSA-N 302.374 1.196 0 1 DDAF CCOC(=O)[C@H]1c2ccccc2C(=O)OC12CCN(C)CC2 26149876 JNXNFGAXMUVPMV-CQSZACIVSA-N 303.358 1.968 0 1 DDAF CC[C@@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)c1ccccc1 61936473 LFYKDTAAGREESM-CYBMUJFWSA-N 301.346 1.113 0 3 DDAF C[C@@H](Cc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 27734378 ZIILPGVUXDQSAL-YVEFUNNKSA-N 314.385 1.745 0 1 DDAF C[C@@H]1Nc2ccccc2[C@]23CCN4CC[C@H]([C@@H](C)C2=O)[C@]1(O)[C@H]43 2356462562 XJXBQYLDUJJOBY-FNQLWRNYSA-N 312.413 1.783 0 1 DDAF CC(C)=CCC/C(C)=C\CSC[C@@H]1N[C@H](CO)[C@H](O)[C@H]1O 253930765 YRKXLOBOJMYAPP-MOMGXPSPSA-N 315.479 1.467 0 1 DDAF CCOC(=O)[C@@H](F)[C@@H]1CCCc2nc3nc(O)nc(O)c3cc21 587368724 WBWBAERFQSOQCK-HQJQHLMTSA-N 321.308 1.757 0 1 DDAF C[C@]1([C@H](N)NO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582345 ZZECNIQOFHBSJV-MAZHCROVSA-N 316.313 1.376 0 1 DDAF Cc1cc(Br)c2[nH]c([C@@H](O)[C@H](O)C(=O)O)nc2c1 586884887 BAFDLWMQYXDYRA-IUCAKERBSA-N 315.123 1.113 0 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310.353 1.952 0 1 DDAF biogenic Cc1cc(C)nc(N2CCN(Cc3ccoc3)[C@H](CCO)C2)n1 39489804 LIJDMJAOSWAERI-MRXNPFEDSA-N 316.405 1.760 0 1 DDAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C(=O)O)CCC(=O)N12 14724403 QFAPSFPLQMKXBA-MEDUHNTESA-N 314.297 1.080 0 1 DDAF biogenic CC1(C)Oc2ccc(C(N)=O)cc2[C@H](N2CCCCC2)[C@@H]1O 40828740 BRZLIINFOFCAEJ-GJZGRUSLSA-N 304.390 1.844 0 1 DDAF CC1=C[C@@H]([C@H]2O[C@@H]3CCCN4C(=O)CC[C@H]4[C@H]3[C@@H]2C)OC1=O 138590816 LYIJNQRHPPKDTF-RNUZFXTQSA-N 305.374 1.663 0 1 DDAF COc1cc2c(cc1OCCCO[N+](=O)[O-])CO[C@@H](C)C2=O 95564351 TXMLHWFBAVWAGH-VIFPVBQESA-N 311.290 1.774 0 1 DDAF CN(C)C(=O)CO[C@H]1CO[C@]2(CCN(Cc3ccsc3)C2)C1 299843245 OZIHLPPFHCFJIF-GDBMZVCRSA-N 324.446 1.586 0 1 DDAF CS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2 653762993 WQFNQYYZHLYCLA-WZUFQYTHSA-N 304.331 1.274 0 1 DDAF NCCOCc1nc2c(Br)cnc(Cl)c2[nH]1 587245143 ORWZHUXGAKKYCT-UHFFFAOYSA-N 305.563 1.849 0 1 DDAF CCc1ccc(C(=O)CCc2nc3c(O)nc(N)nc3[nH]2)cc1 587957198 SIVWXCKARDTTPK-UHFFFAOYSA-N 311.345 2.019 0 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CCNC(=O)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 9287695 DAZBAFWGOZPROW-JTQLQIEISA-N 323.422 1.017 0 1 DDAF CC(=O)N[C@@H](CC(C)C)[C@@H]1O[C@@H](C(=O)O)C[C@H]1c1c[nH]cn1 28357788 JVZKLBBWGMIYNM-CDGCEXEKSA-N 309.366 1.286 0 1 DDAF Cc1cn(Cc2ccc(CCCC(=O)O)cc2)c(=O)[nH]c1=O 28475665 SOMMVIBQUBKMLP-UHFFFAOYSA-N 302.330 1.301 0 1 DDAF O=C1N[C@H](O)c2nc3ccccc3c(=O)n2[C@H]1Cc1ccccc1 2356706719 QUNZIYMNPBSOEB-WMLDXEAASA-N 321.336 1.301 0 1 DDAF CC(=O)O[C@@H]1CC[C@@]2(O)C[C@@]1(C)CC[C@@H]1[C@H](C)C(=O)O[C@H]1C2=O 2356743546 KNDNWCLWDXDPBC-PQIUGNASSA-N 324.373 1.380 0 1 DDAF O=C(NC1CCCCC1)[C@@H]1COC(=O)[C@H](Cc2ccccc2)N1 38147796 JBQUJNWFGSSCHH-HOTGVXAUSA-N 316.401 1.562 0 1 DDAF COc1cccc(-n2c(=O)n(C)c3cnc(NC4CC4)nc32)c1 40423081 AJRRIEGYRSNLNQ-UHFFFAOYSA-N 311.345 1.702 0 1 DDAF CCCn1c(=O)c(NCc2ccoc2)c2n(c1=O)C[C@H](CC)N2 82227993 RFCRHSASUDECHW-LBPRGKRZSA-N 318.377 1.829 0 1 DDAF COC(=O)c1cn(CCCNC(=O)Nc2ccccc2)nn1 95798299 XOQOGNVBRLWPHY-UHFFFAOYSA-N 303.322 1.277 0 1 DDAF C[C@@H]1CCCN1[C@H]1CS(=O)(=O)N[C@@H]1COCc1ccccc1 96021045 KARHUOHZBUGKFG-BMFZPTHFSA-N 324.446 1.358 0 3 DDAF Cc1cccc(-c2c[n+]([O-])c(N)c(C(=O)NC3CCCC3)n2)c1 473099599 GVNRKEBQYJWWLN-UHFFFAOYSA-N 312.373 1.945 0 1 DDAF O=C(NC[C@@]12COC[C@@H]1CN(Cc1cccnc1)C2)C1CCC1 299842868 JNDZGSYPUFXAFP-FUHWJXTLSA-N 315.417 1.446 0 1 DDAF COc1cc(O)cc(O)c1-c1ccc2c(O)nc(O)nc2n1 587560166 WZOPYFHWBLUZMC-UHFFFAOYSA-N 301.258 1.523 0 1 DDAF C[C@@H](Sc1ncccn1)c1nc2c(O)nc(S)nc2[nH]1 586963496 KOTGEPWUDLGBSN-RXMQYKEDSA-N 306.376 1.991 0 1 DDAF N=c1[nH]c2nc(CS(=O)(=O)C3CCCC3)nc-2c(Cl)[nH]1 586924725 ULTQGUPAWNWLOD-UHFFFAOYSA-N 315.786 1.228 0 1 DDAF CN(C)S(=O)(=O)c1ccc2nc(COC(F)(F)F)[nH]c2c1 587123196 HBYVXRFVAPKYOI-UHFFFAOYSA-N 323.296 1.850 0 1 DDAF O=C(Nc1ccco1)N[C@@H]1CCN(c2ncnc3c2CCC3)C1 1772581259 VBHXKQCYNKZIKU-LLVKDONJSA-N 313.361 1.959 0 1 DDAF C/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1 14962856 ZRFNJMWFTYWQPI-JYRVWZFOSA-N 303.343 1.545 0 1 DDAF 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Cn1cc(CN2CCO[C@H]3CN(C4CCCC4)C[C@@H]3C2)cn1 299842075 COIBOYJLJLBDQY-RDJZCZTQSA-N 304.438 1.495 0 1 DDAF COC(=O)[C@H]1CSC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587413739 JJQDHHQICJUMHB-MEBBXXQBSA-N 307.371 1.817 0 1 DDAF Ic1nccnc1-c1nc2cncnc2[nH]1 587186670 OBPGTVKUZCVINC-UHFFFAOYSA-N 324.085 1.415 0 1 DDAF Cc1nc(N(C)C)ncc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587195853 LGJIVMWAGATBCG-UHFFFAOYSA-N 324.344 1.725 0 1 DDAF N[C@H](C(=O)O)c1ccc(CP(=O)(O)O)cc1Br 13650427 WSFPZOCDMAXLLI-QMMMGPOBSA-N 324.067 1.211 0 1 DDAF O=C(CCc1ccc(C(F)(F)F)cc1)N1CC[C@@H](O)[C@@H](O)C1 1857753572 PSAYGMJJZWIVSD-OLZOCXBDSA-N 317.307 1.592 0 1 DDAF Cc1ccc2nc3n(c2c1)[C@H](CNC(=O)c1cncnc1)COC3 2356375730 JVABUPKBNOFGGX-CYBMUJFWSA-N 323.356 1.636 0 1 DDAF NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1 103259250 LTCPWYYPZBNTBX-UHFFFAOYSA-N 309.333 1.442 0 1 DDAF NCCNC(=O)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3 103176217 MJLAGSXFWMJQNH-UHFFFAOYSA-N 303.387 1.006 0 1 DDAF CCN1CC(C)(C)OC(=O)[C@H]1CC(=O)NCc1cccs1 117790447 WYSJTYJZZHJBLW-GFCCVEGCSA-N 310.419 1.780 0 1 DDAF O[C@H]1[C@H](N2CCCCC2)[C@H]2OC[C@@H](O2)[C@@H]1NCC1CCCCC1 2356812800 BMKCSQQIINWKNW-ICUGJSFKSA-N 324.465 1.495 0 1 DDAF N[C@@]1(C(=O)O)[C@H]2C[C@H](C[C@H]2CCc2ccccc2)[C@H]1C(=O)O 64539728 NXAGPXNHRZPSRN-RVFOSREFSA-N 303.358 1.758 0 1 DDAF COCCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)[C@H](C)CN2 82212005 VKMDDXSHUATGRT-LLVKDONJSA-N 324.425 1.491 0 1 DDAF COCOc1ccc2c(N3CCNCC3)cc(=O)oc2c1C 49942649 MHLIZCLITDBKFR-UHFFFAOYSA-N 304.346 1.494 0 1 DDAF O=C(O)C[C@@H](Nc1nc(Cl)ncc1Br)C(=O)O 82060753 CDFZCEABKJNAKK-SCSAIBSYSA-N 324.518 1.232 0 1 DDAF OCCc1cc(-c2cncc(OC[C@H]3NC[C@@H]4C[C@H]34)c2)on1 95580394 LSVKCPQHAJJUHD-NZVBXONLSA-N 301.346 1.258 0 1 DDAF O=C(O)CNC(=O)c1ncc2c(sc3ccccc32)c1O 96285197 QKEVULVEOLNMPY-UHFFFAOYSA-N 302.311 1.970 0 1 DDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H](N)NO)N1 587750252 SGWJRZUBLIPIQG-KKIHLJRUSA-N 318.190 1.601 0 1 DDAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2c[nH]c(=N)[nH]c-2n1 587116244 AKYKWLJWZDBJPN-UHFFFAOYSA-N 317.662 1.790 0 1 DDAF Oc1cccc([C@@H](O)c2nc3nc(Br)c[nH]c-3n2)c1 586892415 QWXXCYKIVNBDIC-SECBINFHSA-N 321.134 1.854 0 1 DDAF Cc1nc2[nH]c(C[C@@H](O)CC(=O)O)nc2cc1Br 586890225 NERNRHLCZKZPDZ-ZCFIWIBFSA-N 314.139 1.407 0 1 DDAF C[C@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 13861038 VXZLDKISSBSHKB-QWHCGFSZSA-N 300.400 1.901 0 1 DDAF COc1ccc([C@H]2NC[C@@]3(C)CN2C[C@@H](C)[C@H]3O)cc1OC 19324018 DUDNGERFGALUCI-JKEMJCCQSA-N 306.406 1.625 0 1 DDAF CC(C)(C)C1(C)O[C@H]2COCCOCCOCCOC[C@@H]2O1 3896188 DEKLFSMHNIFEAP-KBPBESRZSA-N 318.410 1.613 0 1 DDAF CCS(=O)(=O)Nc1c(O)ccc2c1CCC[C@H]2C1=NCCN1 103296247 LHLHERBXLSFPSR-GFCCVEGCSA-N 323.418 1.575 0 1 DDAF CCc1c(O)n(-c2ccccc2F)c(SCC(N)=O)nc1=O 101932087 NNJOYBCTRDLMFY-UHFFFAOYSA-N 323.349 1.217 0 3 DDAF COc1ccc(-n2nc(C)n(-c3nnc(C)s3)c2=O)cc1 103280867 NLTKRTRMVNAPLJ-UHFFFAOYSA-N 303.347 1.500 0 1 DDAF COc1cccc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)c1 100745348 WDXKXEGGFYAZRU-VPWBDBDCSA-N 301.298 1.066 0 1 DDAF C=CN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN 29043166 LYVNVEXOLQKXSZ-SUMWQHHRSA-N 302.374 1.666 0 1 DDAF CCC(CC)N1[C@@]2(CC(O)=NC2=O)c2ccccc2S1(=O)=O 27524717 JOBHZIZOPHPFTM-HNNXBMFYSA-N 322.386 1.962 0 1 DDAF CO[C@@H]1CN2Cc3cc4c(cc3[C@@]13C=C[C@H](O)C[C@H]23)OCO4 2356605691 NZLBLCHTMKHMMV-IAOMBJDPSA-N 301.342 1.187 0 1 DDAF CCN(CC)CCNC(=O)CN1C[C@@H](c2ccccc2)CC1=O 27760335 CUAQSXOEKTXCFM-INIZCTEOSA-N 317.433 1.461 0 1 DDAF O=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(C3CC3)nc12 68206294 VLDJPBYBKMFSBJ-JTQLQIEISA-N 300.362 1.628 0 1 DDAF CN1CCN(C(=O)/C=C/C=C/c2ccc3c(c2)OCO3)CC1 96203313 BAIPTFNICURJIB-ZUVMSYQZSA-N 300.358 1.759 0 1 DDAF C[C@@H]1CCn2cc(nn2)COC[C@@H](c2ccccc2)NC1=O 95898444 OTOSFVLZXKFSNV-DOMZBBRYSA-N 300.362 1.692 0 1 DDAF COc1cc(-c2ccc3c(O)nc(O)nc3n2)c(OC)cc1O 587559923 PHEVBMZGDSYDIN-UHFFFAOYSA-N 315.285 1.826 0 1 DDAF Cc1c(Br)cnc2[nH]c(-c3cnc(N)nc3O)nc12 587254269 YJVBZJYGCVZVDN-UHFFFAOYSA-N 321.138 1.774 0 1 DDAF NS(=O)(=O)c1cccc2nc(-c3cccc(CO)c3)[nH]c12 586895548 MFNTYEYUGRSTCU-UHFFFAOYSA-N 303.343 1.370 0 1 DDAF OC[C@@]1(c2ccccc2)CCc2nc3nc(O)nc(O)c3cc2C1 587560677 IITPOVFZQRNFFN-GOSISDBHSA-N 323.352 1.855 0 1 DDAF Cc1ccc(CCN(C)C2CCN(c3nc(N)n[nH]3)CC2)cc1 1772630586 GIITUUKTGPPHJY-UHFFFAOYSA-N 314.437 1.839 0 1 DDAF COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)C 12478830 ZESBCNIDGMJXPA-NSHDSACASA-N 301.339 1.843 0 3 DDAF CCC[C@H]1C[C@H](O)[C@@]2(OC(=O)c3c2cc(OC)c(OC)c3O)O1 1857753807 DGQQJNWIUCEYSV-LFZOIZTFSA-N 324.329 1.683 0 1 DDAF O=C1COC2(CCN([C@H]3CCc4ccccc4C3)CC2)CN1 27990904 DTPAHFIZUZWUBR-INIZCTEOSA-N 300.402 1.525 0 1 DDAF Cc1ccccc1-n1c(=O)cc(NC[C@@H]2CCCO2)[nH]c1=O 252633 CKZCWPIAIASRSW-LBPRGKRZSA-N 301.346 1.425 0 3 DDAF COc1cccc(Cn2c(=O)cnc3cnc(N(C)C)nc32)c1 4238851 HFJJOBFIUXXJOS-UHFFFAOYSA-N 311.345 1.309 0 1 DDAF NCC(=O)Nc1ccc(Cc2ccc(NC(=O)CN)cc2)cc1 66098863 HDTWNXGURNIKNM-UHFFFAOYSA-N 312.373 1.072 0 1 DDAF NC(=O)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O 40938473 ODDAHTFPIRNFKH-UHFFFAOYSA-N 323.308 1.259 0 1 DDAF Nc1nc2c(c(N3CCNCC3)n1)CCC[C@H]2c1ccccc1 49537197 LUZQAKHWJIHCHV-AWEZNQCLSA-N 309.417 1.937 0 1 DDAF O=C(NCCN1CCOCC1)c1ccc(-c2ccccn2)cc1 84724778 RNMNRTDFICDVQJ-UHFFFAOYSA-N 311.385 1.811 0 1 DDAF O=C(O)c1ccccc1O[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1 96939181 ZSHRAPBFXISAGK-OPDFLTKYSA-N 319.357 1.995 0 1 DDAF CCCNC[C@H](O)COc1cc2c(cc1OC)CO[C@@H](C)C2=O 96908449 GKHHKFJDVKAZHS-AAEUAGOBSA-N 323.389 1.536 0 1 DDAF CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@]23CCN4CCCC[C@]1(O2)[C@@]43O 238787071 OOPWKRQLSGPZSK-UAKWQSKWSA-N 307.390 1.290 0 1 DDAF CC(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C 98082852 JFVFSYGQPDGHQF-UHFFFAOYSA-N 319.336 1.678 0 1 DDAF Cn1ncc(NC(=O)c2ccccc2)c1N1CCC[C@@H](N)CC1 473136177 NOZOUBDDCSJHKV-CQSZACIVSA-N 313.405 1.990 0 1 DDAF Cn1nnc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1C(F)F 587128731 ORDXOUVRMBKRNL-UHFFFAOYSA-N 320.259 1.627 0 1 DDAF NC(=O)c1cccc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586966890 PUZJQCJWQONALM-UHFFFAOYSA-N 317.330 1.155 0 1 DDAF O=C(O)CNCCNCc1nc2cc(Cl)cc(F)c2[nH]1 587228894 JHNZIXGKPNJIFM-UHFFFAOYSA-N 300.721 1.119 0 1 DDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H](O)CO 587607063 HCVVELCAWAWSMN-HICWGWBUSA-N 302.282 1.076 0 1 DDAF O=C(O)[C@@](F)(Cc1cnc2ccc(Cl)cn12)P(=O)(O)O 1772593982 ZDIQYMUEILPLKO-SNVBAGLBSA-N 322.616 1.458 0 1 DDAF O=C(O)c1sc(Nc2ncccn2)nc1-c1cnccn1 1772636675 RIPPFEONPUNPOK-UHFFFAOYSA-N 300.303 1.832 0 1 DDAF O=C(O)c1cccc(CCCn2cnc3c2NC=NC[C@H]3O)c1 13807547 TWAUWJHYPYCMFY-CYBMUJFWSA-N 314.345 1.701 0 1 DDAF CCOC(=O)[C@H]1C(C)=NC(=O)N[C@H]1c1ccc(O)c(OC)c1 169700210 AOJGRTYTGKIPGK-STQMWFEESA-N 306.318 1.805 0 1 DDAF Cc1ccc(Cn2cc(COC(=O)N3CCOCC3)nn2)cc1 203463033 WHWPMWLSUGXKMR-UHFFFAOYSA-N 316.361 1.604 0 3 DDAF Cc1ccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)cc1 1857581735 YFCUDZKVJVWEAU-UHFFFAOYSA-N 316.338 1.679 0 1 DDAF C[C@H](NC(=O)c1cn(C)nc1OS(C)(=O)=O)c1ccccc1 103290655 GURIJVBWLNBVBK-JTQLQIEISA-N 323.374 1.250 0 1 DDAF CC(C)(C)c1n[nH]c2c1CN(C(=O)CCn1cccn1)CC2 23380336 CTVXMLSPHYFXTG-UHFFFAOYSA-N 301.394 1.879 0 1 DDAF O=C(c1ccc[nH]1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 29057345 QVHXLOYSGJTQDZ-UHFFFAOYSA-N 313.704 1.728 0 1 DDAF CC(=CC(=O)NCCS(=O)(=O)O)CCCCC[C@@H](C)O 2356789583 DLTCJRMUDCXJQX-GFCCVEGCSA-N 307.412 1.268 0 1 DDAF CC=CC=C[C@@H]1C=C[C@H](OC(C)=O)[C@@H]2O[C@@]3(C)OC(=O)[C@@]12[C@@H]3O 2356863549 VGUCCQAJGKHKAV-FKKJATDVSA-N 320.341 1.256 0 1 DDAF CS(=O)(=O)NCc1cc(Cl)ccc1Nc1cn[nH]n1 213595373 ZKNKQSCXQVKARV-UHFFFAOYSA-N 301.759 1.251 0 1 DDAF Nc1ccccc1OCC(=O)NCCc1nc2ccccc2[nH]1 75830249 NCGRHHVLZJOYNT-UHFFFAOYSA-N 310.357 1.883 0 1 DDAF COCC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1 263620509 HHHINYOXTBYXCI-UHFFFAOYSA-N 302.286 1.737 0 1 DDAF in-vitro COc1cc2c3c(c1)O[C@@](C(=O)O)(c1cccn1C)[C@@H](C2)C3=O 587430543 ISJUCMTUONNDOY-APPDUMDISA-N 313.309 1.761 0 1 DDAF CN(C)CCc1c[nH]c2ccc(CCN3C(=O)CNC3=O)cc12 13603558 DMLIZXMNNNTPPY-UHFFFAOYSA-N 314.389 1.366 0 1 DDAF COc1ccc(C(=O)c2ccc(=O)n(CCN(C)C)c2)c(O)c1 169699088 YZPGUMHYANTVQO-UHFFFAOYSA-N 316.357 1.355 0 1 DDAF CC(C)(C)n1nc(-c2ccc3nonc3c2)c(C(N)=O)c1N 1857561550 KDNJFMNUKJXHLX-UHFFFAOYSA-N 300.322 1.522 0 1 DDAF C[C@@H](Sc1ccc2nnc(-c3cccnc3)n2n1)C(=O)O 4327912 YHCJENALTDGCDV-MRVPVSSYSA-N 301.331 1.752 0 1 DDAF O=C(Nc1ccccn1)C1=C(O)c2sccc2S(=O)(=O)N1 52619519 OFAGMDDNWSZEJL-UHFFFAOYSA-N 323.355 1.300 0 1 DDAF C[C@H](O)CNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1 61921816 QZJFXXCWQUYDDF-QMMMGPOBSA-N 322.752 1.426 0 3 DDAF COC(=O)[C@@H]1c2c(oc3cc(C)cc(O)c3c2=O)OC=C[C@@H]1O 49113030 SXJQWEKVIZXNTB-UFBFGSQYSA-N 318.281 1.331 0 1 DDAF CCOC(=O)[C@H]1CC(C(=O)c2cc(OC)ccc2N)=NN1C 40829083 CZXKKQVICPFKHG-CYBMUJFWSA-N 305.334 1.083 0 1 DDAF CCn1cc(C(=O)NCCCN)c(=O)c2ccc(Cl)cc21 221289076 LLVVBUBHFKZTHA-UHFFFAOYSA-N 307.781 1.753 0 1 DDAF COC(=O)/C(=C/c1ccccc1)Cn1nnnc1-c1ccncc1 45291592 BSNXTSGLPSSOCQ-RVDMUPIBSA-N 321.340 1.992 0 1 DDAF O=[n+]1nc(NCCN2CCCCC2)n(O)c2cc(Cl)ccc21 377829992 RZBKXYJBFWUJHF-UHFFFAOYSA-N 324.792 1.739 0 1 DDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)(C(=O)O)N1 587827067 NDHTWAATHFVSLB-SREIQFSDSA-N 318.142 1.395 0 1 DDAF NS(=O)(=O)c1ccc(F)c(-c2nc3ccc(O)cc3[nH]2)c1 587141556 SXXDOASJRYLMBR-UHFFFAOYSA-N 307.306 1.722 0 1 DDAF CCOc1cc(-c2cccc(F)c2)nn1CCS(N)(=O)=O 587873213 WQQAAWMMJNYFSJ-UHFFFAOYSA-N 313.354 1.376 0 1 DDAF O=S(=O)(O)c1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587085078 NJMFZMBKVAIRNN-UHFFFAOYSA-N 310.722 1.920 0 1 DDAF CC(=O)NC1(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)CCC(C)CC1 587234123 GNQZCVWRYPBWRH-UHFFFAOYSA-N 322.800 1.912 0 1 DDAF Cc1ccc([C@]2(CO)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962894033 GZJGUCJKKPUJRF-WMZOPIPTSA-N 315.344 1.969 0 1 DDAF CCc1c(Cc2ccccc2)n([C@H](C)OCCO)c(=O)[nH]c1=O 6425278 DKOATWFXOOWIHN-LBPRGKRZSA-N 318.373 1.217 0 1 DDAF NCCSc1cc2c(cc1N)c(=O)c(C(=O)O)cn2C1CC1 29414123 LSLNFHUWQWLWHX-UHFFFAOYSA-N 319.386 1.668 0 1 DDAF COc1cc2c(c(OC)c1OC)CCN[C@H]2C1=C(O)COC1=O 102918907 XQKKBTCAEOOLNW-CYBMUJFWSA-N 321.329 1.268 0 1 DDAF Nc1cc([C@H]2CCCNC2)nc2c(-c3cscn3)cnn12 66099504 IOQATKGSQKOVAP-VIFPVBQESA-N 300.391 1.902 0 1 DDAF O=C(O)c1cn(-c2nccs2)c2nc(O)c(F)cc2c1=O 27640156 JNMXHTZWYNQNIS-UHFFFAOYSA-N 307.262 1.385 0 1 DDAF O=c1[nH]c2ccc(Cl)cc2c(=O)n1[C@H]1CN2CCC1CC2 27757289 PODVLAAAWFKIRQ-ZDUSSCGKSA-N 305.765 1.610 0 1 DDAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCCC(C)(C)C)[C@H]2O)n1 2356609090 NICACJCICDZOAM-CWVYHPPDSA-N 323.437 1.551 0 1 DDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2O)[C@@H]3C1)OCO5 3978343 YGPRSGKVLATIHT-JKEMJCCQSA-N 301.342 1.187 0 1 DDAF biogenic,in-vitro Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(-c4ncco4)cc32)cn1 71330993 NDEKCXPPYOYMCC-UHFFFAOYSA-N 322.328 1.714 0 1 DDAF Cc1ccc(-c2c[nH]nc2S(=O)(=O)CC2=NCCO2)cc1 72116555 XHBWDOARAVOTIC-UHFFFAOYSA-N 305.359 1.588 0 1 DDAF O=C1c2ccccc2S(=O)(=O)N1COc1ccc(O)cc1 88285888 KANDNKPXSYKESS-UHFFFAOYSA-N 305.311 1.573 0 1 DDAF COc1ccc(C=O)c(-c2nc3c(O)nc(O)nc3[nH]2)c1OC 587791090 FKEXHOJZCJUVKR-UHFFFAOYSA-N 316.273 1.261 0 1 DDAF CN(C)CCOc1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2c1 587043860 OGLRLSNRONJYAN-ZDUSSCGKSA-N 320.418 1.407 0 1 DDAF COc1cc(-c2ccc3c(O)nc(O)nc3n2)cc(O)c1OC 587559953 QOVNLXFGYJCVQM-UHFFFAOYSA-N 315.285 1.826 0 1 DDAF Oc1nncc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12 587128948 UUHYWABAXBUBTR-UHFFFAOYSA-N 304.220 1.101 0 1 DDAF COc1cc(/C=C\c2cnc(N)nc2N)cc(OC)c1OC 14968115 QYOZXHLTWPORMM-PLNGDYQASA-N 302.334 1.837 0 1 DDAF C/C(=C/CO)C(=O)NCCCCNC(=O)/C=C/c1ccccc1 169534967 VRQBQHFFHBFLQO-RKVFCIRRSA-N 316.401 1.651 0 1 DDAF Cc1ccc2c(c1)=NC(=O)/C(=C1/N=C(C3CCCCC3)ON1)C=2 103991000 JXJZUPKLFLIIJK-PEZBUJJGSA-N 309.369 1.661 0 3 DDAF CC[C@H](C)O/C(O)=C1\C(C)=N[C@]2(O)c3ccccc3C(=O)[C@]12O 104075852 USIPOTUOUREELX-WVRLEFHKSA-N 317.341 1.818 0 1 DDAF Cc1noc(C)c1Cn1cc(N2C(=O)N[C@@H](C(C)C)C2=O)cn1 115731645 VXBDVYRGMLYPPJ-ZDUSSCGKSA-N 317.349 1.617 0 1 DDAF CC1(C)C[C@H]1C(=O)N/C(=C\CCCCCNC(N)=O)C(=O)O 26022162 DKOUQQHAVRXGOO-QBQSQJOESA-N 311.382 1.346 0 1 DDAF Cn1cc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccncc2)n1 71333447 NQOPVJZWYJSGOQ-UHFFFAOYSA-N 314.370 1.797 0 1 DDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2N=O 40471779 JPXPPNDOWXIQHA-ZOBORPQBSA-N 318.329 1.919 0 1 DDAF CC(=O)c1ccc([C@@H]2C[C@@]34CNS(=O)(=O)[C@H]3C[C@H]2O4)cc1 254046432 QHMXAPWEBNYPEL-LJISPDSOSA-N 307.371 1.206 0 1 DDAF O=C(CNc1ccc(Br)cc1)N[C@H]1CCOC1=O 1857571896 OHVRVOZCLRTBHD-JTQLQIEISA-N 313.151 1.293 0 1 DDAF COc1cc([C@@]2(O)CSC(=S)N2C)cc(OC)c1OC 1857575798 ODRBNNUFWRGJBO-ZDUSSCGKSA-N 315.416 1.821 0 1 DDAF CCN1CC/C(=C\c2cc(OC)c(O)c(OC)c2)S1(=O)=O 13558293 ANEPRZANASEWKA-YRNVUSSQSA-N 313.375 1.806 0 1 DDAF Cn1c(O)nc2[nH]c(SCC(=O)c3ccccc3)nc2c1=O 1857578094 RJRMADRWGTXFLM-UHFFFAOYSA-N 316.342 1.337 0 1 DDAF CCn1c(SCC(N)=O)nnc1-c1ccc(OC)c(OC)c1 904651 CCHHTXVFXMPWAO-UHFFFAOYSA-N 322.390 1.560 0 3 DDAF O=C1NC[C@@H]2O[C@@H](Cc3cc(-c4ccccn4)on3)CC[C@H]2O1 2356369309 QIBGHFLXQLZAQT-KYOSRNDESA-N 315.329 1.935 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc([C@H](O)C(C)C)cc2)C(=O)O1 26573684 WYJCSLDYAUQSKN-LSDHHAIUSA-N 306.362 1.837 0 1 DDAF Nc1nc2c(nc(N)n2Cc2cccc3ccccc23)c(=O)[nH]1 25978484 GJADYIHVUUIUHP-UHFFFAOYSA-N 306.329 1.486 0 1 DDAF Oc1ccc2c(c1)CCN(C1CCC3(CC1)OCCO3)C[C@H]2O 64573434 LTIQSZCATDAGAW-QGZVFWFLSA-N 319.401 1.969 0 1 DDAF COC(=O)c1ccc2c(-c3ccnc(NCCO)n3)c[nH]c2c1 72107271 GDABVIQLKTYCHW-UHFFFAOYSA-N 312.329 1.816 0 1 DDAF CC(=O)N[C@@H]1CCN(c2ccc3[nH]c(=O)c(C(C)C)nc3n2)C1 82231805 CZWJFAFQQGTKDK-LLVKDONJSA-N 315.377 1.156 0 1 DDAF CN(C)CCOc1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1 586910388 OTSOZMDBMYFMRJ-CYBMUJFWSA-N 305.378 1.461 0 1 DDAF O=C1CSC[C@@H](c2nc3cc(Br)cnc3[nH]2)N1 587043807 NHNJPFCQTCXIBG-ZETCQYMHSA-N 313.180 1.625 0 1 DDAF CS(=O)(=O)c1ccc2nc(Cc3ccc(N)nc3)[nH]c2c1 587254162 IEDYEXNATWATIL-UHFFFAOYSA-N 302.359 1.534 0 1 DDAF COC(=O)c1ccnc2[nH]c(CSc3cccc[n+]3[O-])nc12 586969480 SUEBKKSDUYCING-UHFFFAOYSA-N 316.342 1.670 0 1 DDAF CC(C)[C@@]1(c2c[nH]c(C(=O)O)c2)c2c(cnn2C)CCN1C 963953638 BOXLDPIXAFPQLB-MRXNPFEDSA-N 302.378 1.834 0 1 DDAF CNC(=S)SCC[C@@H](CN(C)C)SC(=S)NC 103297114 JGYGBYLMKYRYAB-QMMMGPOBSA-N 311.567 1.782 0 1 DDAF CC1=C/C(=C/CCCN2CCCC[C@]23C=C(C)C(=O)N3)NC1=O 100883032 YMXRBZVJOJYAFJ-CFQIGZHASA-N 315.417 1.985 0 1 DDAF CCCCOc1ccccc1-c1ncc(-c2nnn[nH]2)c(=O)[nH]1 39291389 ALXDNQNBMITZNJ-UHFFFAOYSA-N 312.333 1.796 0 1 DDAF CCOC(=O)c1nnn(Cc2ccccc2)c1C(=O)OCC 73169157 RZHUEOFSFJEZJV-UHFFFAOYSA-N 303.318 1.680 0 1 DDAF COc1cc(O)c2c(O)c3c(cc2c1)C[C@H](CC(=O)O)OC3=O 14695546 OYIBWMOUYVAUFV-SNVBAGLBSA-N 318.281 1.816 0 1 DDAF biogenic CC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)CC1CC1 95894505 UKUOOPJHBIFQIE-LZLYRXPVSA-N 314.385 1.509 0 1 DDAF O=C(O)C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1 95675453 BUQXSKBONOCLOA-YNEHKIRRSA-N 308.334 1.191 0 1 DDAF COCCN1C[C@@H]2[C@@H](C1)[C@H](OC)CCN2Cc1ccc(C)o1 299841902 BHUIVLPQQVXPIZ-BRWVUGGUSA-N 308.422 1.756 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3cc(O)ccc3[nH]2)n(C)c1 586947530 QWBDSTVZUMBECL-UHFFFAOYSA-N 306.347 1.182 0 1 DDAF CCN(CC)S(=O)(=O)c1ccc2nc(C[C@H](C)O)[nH]c2c1 586892005 QQFRMNUQVYTKJZ-JTQLQIEISA-N 311.407 1.517 0 1 DDAF C[C@H](CCC(=O)O)Cc1nc2ccc(-n3cnnn3)cc2[nH]1 587963392 VAHRGDNNOHSLPQ-SECBINFHSA-N 300.322 1.582 0 1 DDAF Nc1ncnc2nc(-c3cccnc3SCC(=O)O)[nH]c12 586968218 LRMVHSOGUUJDCG-UHFFFAOYSA-N 302.319 1.174 0 1 DDAF Clc1ccccc1-c1nnn(CCCN2CCOCC2)n1 1857747055 GBCVGAOJGREGRY-UHFFFAOYSA-N 307.785 1.716 0 1 DDAF Cn1c(=O)[nH]c2nc3ccc(OCCCC(=O)O)cc3cc21 13725585 WORHBDQKZCWBBV-UHFFFAOYSA-N 301.302 1.658 0 1 DDAF CNC(=O)[C@@H](NC(=O)Nc1nnc(S)s1)c1ccccc1 13796941 APZXMNAVJKZQEI-QMMMGPOBSA-N 323.403 1.436 0 1 DDAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)C2=O)cc1 167686681 JEBOWSYUKBGGEE-INIZCTEOSA-N 300.266 1.992 0 1 DDAF O=C(Oc1ccccc1)N1CCNC[C@@H]1COc1cccnc1 114577752 HNZAYFDCLIJASH-CQSZACIVSA-N 313.357 1.933 0 1 DDAF COC(=O)[C@H](C[C@H](OC)c1c(O)ccc(C(C)=O)c1O)OC 2356458435 NMXDMNJYPIEYAT-RYUDHWBXSA-N 312.318 1.566 0 1 DDAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc(C(=O)OC)cc2)C1 61925811 KFXIKZBDOPDJRS-KRWDZBQOSA-N 318.373 1.462 0 3 DDAF O=C1CC[C@@H](N2C(=O)c3cccc4cccc(c34)C2=O)C(=O)N1 49067481 BERVIROBWDIAQO-GFCCVEGCSA-N 308.293 1.241 0 1 DDAF Cc1cc(C)c2[nH]c(=O)c(CN3CCC[C@@](O)(CO)C3)cc2c1 72458748 FQRXMAGIXPRRHV-SFHVURJKSA-N 316.401 1.464 0 1 DDAF Cc1cc2c(s1)C=NN(S(=O)(=O)c1ccccc1C)B2O 195049868 PGGIASHMHASHMQ-UHFFFAOYSA-N 320.204 1.091 0 1 DDAF NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1 95587036 FCCKSKICSSQMGH-UHFFFAOYSA-N 310.335 1.217 0 1 DDAF Cc1ccc(CN2C[C@H](N3CCCCC3)CS2(=O)=O)cc1 95604343 OCBPXWPSQMIULS-INIZCTEOSA-N 308.447 1.995 0 3 DDAF CNc1ncc(-c2ccnn2C2CCN(C(C)=O)CC2)cn1 299849385 BUIRRHZNSZJABT-UHFFFAOYSA-N 300.366 1.565 0 1 DDAF CCCc1c(O)ccc2c1O[C@]1(C=C(CO)OCC1=O)CC2=O 587493234 UDPKFXPVEZGPEG-QGZVFWFLSA-N 318.325 1.524 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CC(=O)NC(C)(C)C1)[C@@H](C2)C3=O 587438474 FXQZELRRVLIUPU-GTNSWQLSSA-N 301.342 1.870 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ncc[nH]c-2n1 587230262 GZISVCXGMQRXPQ-GHMZBOCLSA-N 303.366 1.341 0 1 DDAF Nc1[nH]nc2c1C(c1ccc(F)c(F)c1)c1c(n[nH]c1N)O2 1772609197 UHOHXUKJFWJNNY-UHFFFAOYSA-N 304.260 1.861 0 1 DDAF O=C(O)CC[C@@H](C[P@@](=O)(O)OCc1ccccc1)C(=O)O 13858939 JGRMTHDUZLFHMF-NSHDSACASA-N 316.246 1.954 0 1 DDAF O=C(O)COc1ccccc1-c1nc(SCC(=O)O)n[nH]1 205426616 MPJSPMYZCGZFPS-UHFFFAOYSA-N 309.303 1.112 0 1 DDAF CCOC(=O)N1CCC(N2C(=O)c3ccccc3[C@@H]2O)CC1 4991915 IIDKTDCUVBNOFI-AWEZNQCLSA-N 304.346 1.754 0 1 DDAF COCCNC(=O)[C@H]1CCCN(C(=O)c2nc(C)oc2C)CC1 61927766 MUSJPNYFHIUFCL-ZDUSSCGKSA-N 323.393 1.296 0 3 DDAF CSc1cccc(CC[C@](N)(C(=O)O)[C@@H]2C[C@@H]2C(=O)O)c1 27209420 IBGBDKHQABGZTA-YWPYICTPSA-N 309.387 1.844 0 1 DDAF CNC(=O)c1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1 149954225 WOTDZPODTSAYLJ-AWEZNQCLSA-N 313.361 1.241 0 1 DDAF CC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)C[C@H]3[C@@H](C[C@@H](C)[C@H]12)OC(=O)[C@@H]3C 238749387 VBOIEJXYHWUAHA-LWARHHFCSA-N 310.390 1.913 0 1 DDAF CC1(C)[C@H](Nc2c(C(N)=O)cnn3cccc23)CC[C@]1(C)O 299822885 POBDSPXBIIAMTG-WBMJQRKESA-N 302.378 1.785 0 1 DDAF Nc1cc(-c2nc3c(Cl)ncnc3[nH]2)ccc1CC(=O)O 587250389 SQSDKWMICURMTQ-UHFFFAOYSA-N 303.709 1.883 0 1 DDAF O=C([C@H]1CCCc2cc3c(O)nc(O)nc3nc21)C(F)(F)F 587369078 TXBFGYMLQJATSE-LURJTMIESA-N 313.235 1.987 0 1 DDAF CCOc1cc(-c2cccc(F)c2)nn1-c1nnc(S)n1N 587872064 GLAZTHGDBROACX-UHFFFAOYSA-N 320.353 1.671 0 1 DDAF O=C(O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1F 587368227 KLCCENYKYMVVLG-UHFFFAOYSA-N 301.233 1.940 0 1 DDAF OCCc1cc2c(O)nc(O)nc2nc1-c1ccc(F)cc1 587370405 WFTUUVNCTWBTGU-UHFFFAOYSA-N 301.277 1.777 0 1 DDAF CCCNC(=O)C(=O)Nc1ccc(-c2cnco2)c(OC)c1 13441248 IGTHRIOFORHSFV-UHFFFAOYSA-N 303.318 1.815 0 1 DDAF COC(=O)CCCOc1ccc2nc3[nH]c(=O)n(C)c3cc2c1 13725557 MNUCPNWZRLQCDI-UHFFFAOYSA-N 315.329 1.747 0 1 DDAF COC(=O)c1ccc(CCn2cnc3c2NC=NC[C@@H]3O)cc1 13807653 WDBMUMPBZFWJRR-ZDUSSCGKSA-N 314.345 1.400 0 1 DDAF Nc1nc(Cl)c2ncn([C@@H]3C[C@H]4C[C@@H](C(=O)O)O[C@H]4C3)c2n1 13826874 RMHPYMWSFCOSCZ-YWIQKCBGSA-N 323.740 1.255 0 1 DDAF O=C(O)c1ccc(CNC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)O)cc1 15746571 CXMVNZTYOLHDOJ-RFQIPJPRSA-N 317.341 1.748 0 1 DDAF CN(C)c1ccc(-n2cc(Cn3cccc(O)c3=O)nn2)cc1 205166034 STPROVLNUSXGJG-UHFFFAOYSA-N 311.345 1.249 0 1 DDAF CS(=O)(=O)Nc1ccc(N2CCOCC2)c2cccnc12 1857573254 WBKKHTCJTNQUTG-UHFFFAOYSA-N 307.375 1.443 0 1 DDAF N=c1cc(OCc2cc(-c3ccccc3)no2)c2nn[nH]c2[nH]1 1857584463 DRJXUERMPRDRCR-UHFFFAOYSA-N 308.301 1.999 0 1 DDAF Cc1cn(C[C@H]2C[N@@]2Cc2ccc(Cl)cc2)c(=O)nc1O 1857622691 OESILDJGFGKTFF-FZKQIMNGSA-N 305.765 1.795 0 1 DDAF O=C1N[C@@H]2C=CN(Cc3ccccc3)C=C2C(=O)N2CCC[C@H]12 1608150 RAHXHGJEWIAXII-HZPDHXFCSA-N 309.369 1.389 0 1 DDAF O=C(Cn1c(=O)oc2cc(Cl)ccc21)NCc1ccccn1 2927584 JXLOQQOWZICOBD-UHFFFAOYSA-N 317.732 1.959 0 1 DDAF CCCC[C@H](C=C[C@@H]1OC(=O)C[C@H](OC)[C@H]1O)OC(C)=O 2356336007 GKKOQWIEKASIGY-OSFYFWSMSA-N 300.351 1.356 0 1 DDAF Nc1nccc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1 103894468 KJLRXCJQLLCOAK-UHFFFAOYSA-N 304.375 1.510 0 1 DDAF CC(C)(C)c1cc(C(=O)NC[C@@H](O)CO)cc2c1OCC2(C)C 27095230 KAIQFQGXFIARJR-GFCCVEGCSA-N 321.417 1.737 0 1 DDAF CNC(=O)c1cncc(/C=C/c2ccccc2S(N)(=O)=O)c1 45201552 PPIGVCKSGWXEBE-VOTSOKGWSA-N 317.370 1.259 0 1 DDAF Cc1cnc(N2CCOCC2)nc1NCCc1ccc(O)cc1 82202274 SCUIIORAFQEUTP-UHFFFAOYSA-N 314.389 1.982 0 1 DDAF CCCCc1nc2nc(N3CCC[C@@H](CO)C3)ccc2[nH]c1=O 82231609 AKCRUNFYWYGGOZ-GFCCVEGCSA-N 316.405 1.869 0 1 DDAF N=CCNC(=O)C1(NC(=O)c2ccc(N)c(F)c2)CCCCC1 263621095 ULJOBOHEOALILQ-UHFFFAOYSA-N 320.368 1.606 0 1 DDAF in-vitro NCCCC[C@H](NCc1ccc(-c2cccnc2)s1)C(N)=O 263620638 KBSBPTGVGQZWKP-AWEZNQCLSA-N 318.446 1.883 0 1 DDAF in-vitro O=C1c2cccnc2O[C@H](CN2CCOCC2)CN1C1CCC1 299852275 PSHBKJWOACUTQX-CQSZACIVSA-N 317.389 1.170 0 1 DDAF O=C(NC1CC1)[C@H]1C[C@H]2OCC[C@@H]2N(CC2CCOCC2)C1 299842700 IYDKPOZVRSZYHK-CWRNSKLLSA-N 308.422 1.171 0 1 DDAF COCCN1CC[C@H]2CN(Cc3cccnc3OC)C[C@@H]2C1 299841924 BQNJSYDHEWCXKJ-HOCLYGCPSA-N 305.422 1.490 0 1 DDAF COC(=O)C(=O)C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440762 ARQBSETZTDTCAH-QLJPJBMISA-N 304.298 1.334 0 1 DDAF C[C@H](O)[C@H](O)[C@@H](O)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587532803 NYRMAYWURBOUNE-MQEKWNBNSA-N 306.358 1.002 0 1 DDAF CCn1cc(Br)c(Cc2nc3cc(N)ncc3[nH]2)n1 586999564 BEUNLGIFKKYREI-UHFFFAOYSA-N 321.182 2.110 0 1 DDAF NC(=O)N1NC2(C[C@@]1(O)C(F)(F)F)C1CC3CC(C1)CC2C3 5638922 HOUAUOPCSJETRG-AGZNPSMGSA-N 319.327 1.721 0 1 DDAF biogenic CCCn1c(=O)c2[nH]c(C(O)(CC)CC)nc2n(CCC)c1=O 12405333 ZDWBDQZRUALNGX-UHFFFAOYSA-N 322.409 1.714 0 1 DDAF CCOCn1c2c(c(=O)[nH]c1=O)CNc1ccccc1S2 13741663 JCJAMJYVWOINEB-UHFFFAOYSA-N 305.359 1.607 0 1 DDAF COC(=O)[C@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H](C1=O)N2C 17194496 WNXNUATXQPWONG-QEJZJMRPSA-N 312.369 1.838 0 1 DDAF COc1ccc([C@@H](CO)C(=O)OC2C[C@@H]3CC[C@@H](C2)N3C)cc1 169311545 OMPLHFKUSGGZFF-GRDNDAEWSA-N 319.401 1.940 0 1 DDAF Nc1cccnc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1 103236825 CXGNKWVDMVOVTL-NSHDSACASA-N 312.377 1.239 0 1 DDAF COC(=O)Cn1cnc2c(NC(=O)c3ccccc3)ncnc21 61924434 XEYHSNKEZHOGPG-UHFFFAOYSA-N 311.301 1.252 0 3 DDAF OCC(CO)OCn1c(Br)nc(Cl)c1Cl 28398009 AUXOUKIJKGBCMQ-UHFFFAOYSA-N 319.970 1.280 0 1 DDAF C[C@@H]1O[C@H](OCCCCCCCCC(=O)O)[C@@H](O)C[C@H]1O 2356541673 WGGIJTBDSYSSPD-XFMPKHEZSA-N 304.383 1.675 0 1 DDAF Cc1ncc(C)n2nc(/C=C/c3nc(N4CCCC4)n(C)n3)nc12 218574132 IKKVKLQLAGYOOY-VOTSOKGWSA-N 324.392 1.640 0 1 DDAF COc1c2c(cc3c1OCO3)[C@@]13CCCC[C@H]1N(C2)C[C@@H]3O 15266325 HTQFNEZPLKZFIA-KEYYUXOJSA-N 303.358 1.794 0 1 DDAF biogenic Nc1c(C(=O)Nc2ccccc2O)n(O)c2ccccc2[n+]1=O 73296120 XJURSEDSYSZUCS-UHFFFAOYSA-O 313.293 1.333 0 1 DDAF CN1CCCN(c2nc(-c3ccncc3)cnc2N(C)C)CC1 45372197 QFNOZIPFBRWECY-UHFFFAOYSA-N 312.421 1.747 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nc(O)nc1O)O2 587394119 QROCAGDWUSBWAB-NSHDSACASA-N 301.302 1.793 0 1 DDAF Nc1ccc(F)c(Cc2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587142368 XDVIRFYHZPLVCB-UHFFFAOYSA-N 309.308 1.851 0 1 DDAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2c(O)nc(O)nc2[nH]1 587069331 IWWHSNPKGPAYBW-MRVPVSSYSA-N 319.752 1.703 0 1 DDAF O=C1COc2cc3[nH]c([C@H](O)c4cccc(O)c4)nc3cc2N1 586889568 GHDYJWFUTSCORO-OAHLLOKOSA-N 311.297 1.681 0 1 DDAF CNC(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1 1857581666 SVTLRCSAGVBAAM-UHFFFAOYSA-N 310.400 1.399 0 1 DDAF CCCn1c(=O)c2[nH]c(CCc3ccccc3)nc2n(C)c1=O 13821385 VXFLBJYLYZQXTM-UHFFFAOYSA-N 312.373 1.619 0 1 DDAF CNc1nccc(-c2cnc3c(NC4CCNCC4)nccn23)n1 169701228 IZYBOZYGJXNUSO-UHFFFAOYSA-N 324.392 1.392 0 1 DDAF COc1cccc([C@@H](CO)C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)c1 2356331221 GTQDIPBCLBLDHT-BBJBPXSTSA-N 319.401 1.940 0 1 DDAF CNC(=O)OCc1nc2n(c1COC(=O)NC)CCCS2 27186952 DQKDDRKUEKAQGK-UHFFFAOYSA-N 314.367 1.091 0 1 DDAF COCCn1c(NCCCCc2ccccc2)cc(=O)[nH]c1=O 26578025 CBZFOQQSAAUIEI-UHFFFAOYSA-N 317.389 1.618 0 1 DDAF CC1(C)[C@@H](CCCO)C[C@H]1n1nnc2c(Cl)nc(N)nc21 28635646 NAHOSCJQZWFRLA-JGVFFNPUSA-N 310.789 1.817 0 1 DDAF COC(=O)c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](O)C(C)(C)O2 26292418 NIOZJBQWSPFQDN-CABCVRRESA-N 319.357 1.669 0 1 DDAF CCC=C1C[C@@H]2[C@@H](O)Nc3cc(O)c(OC)cc3C(=O)N2C1 2356820675 FNHNEUKYPAXQMW-IUODEOHRSA-N 304.346 1.696 0 1 DDAF COc1cc(O)c2c(=O)cc(C3(O)C=CC(O)C=C3)oc2c1 14680776 QGWPJKZWGKFVHY-UHFFFAOYSA-N 302.282 1.182 0 1 DDAF biogenic Nc1ncnc2cc(-c3cccc(S(N)(=O)=O)c3)sc12 45301248 MQMXDJVOZKMSNT-UHFFFAOYSA-N 306.372 1.588 0 1 DDAF CC(C)C[C@@H]1C(=O)N([C@@H](C)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1 473197751 DAHFBXXMNVFOQL-LEWSCRJBSA-N 319.357 1.980 0 1 DDAF Nc1cc(C(=O)O)cc(-c2nc3c(O)nc(S)nc3[nH]2)c1 587251900 QNJSCCLTWJLDIX-UHFFFAOYSA-N 303.303 1.295 0 1 DDAF CO[C@H](C)COC1CCC(c2nc3c(O)nc(N)nc3[nH]2)CC1 587953073 ZDBBOJOKKIOUTB-XNWIYYODSA-N 321.381 1.718 0 1 DDAF COc1ccc(/C=C/Cc2nc3c[nH]c(=N)[nH]c-3n2)c(OC)c1 587929356 NYFJTFUAUDHDAD-ONEGZZNKSA-N 311.345 1.990 0 1 DDAF Oc1nc(O)c2ccc(-c3cn(-c4ccccc4)nn3)nc2n1 587558260 PPVTWWNGECZJIH-UHFFFAOYSA-N 306.285 1.684 0 1 DDAF Nc1nc(O)c2nc(CCC(=O)c3ccc(F)cc3)[nH]c2n1 587163708 RUFVLFMBSILGMI-UHFFFAOYSA-N 301.281 1.595 0 1 DDAF COC(=O)CC[C@@H]1C(=O)Nc2cc(Cl)ccc2C(=O)N1C 1772655963 BYZUBMROGMVFQK-LLVKDONJSA-N 310.737 1.686 0 1 DDAF C[C@H]1CN(c2c3c(nc4ncnn24)C[C@H](C)CC3)C[C@@H](C)O1 17951612 JGXWJZGRCQFLOC-UTUOFQBUSA-N 301.394 1.863 0 3 DDAF COC(=O)[C@]1(O)C[C@@H]2O[C@@H](C)[C@@H](C)c3c(C)c(O)cc(c32)O1 2356326685 YEZMCYKWBDSBML-OAUXUAKOSA-N 308.330 1.908 0 1 DDAF 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CO[C@H]1C[C@H]2C(=C[C@@H]1O)[C@H]1CN2Cc2cc3c(cc21)OCO3 1857755638 ZSCIOAUFGUNSQT-AJNGGQMLSA-N 301.342 1.403 0 1 DDAF CC1=C[C@H](CNS(C)(=O)=O)[C@@H](C(C)C)C[C@H]1CC(=O)O 2356300329 HONZVBSOFMWRLY-YNEHKIRRSA-N 303.424 1.865 0 1 DDAF CC(=O)N1C[C@@H]2[C@@H](C3CCN2CC3)N(C(C)=O)c2ccccc21 2502921 PSMSESDSYNREIH-QZTJIDSGSA-N 313.401 1.869 0 1 DDAF O=C(NCCO)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1 4049501 UYFPWGCTUOJJHK-DZGCQCFKSA-N 300.314 1.480 0 1 DDAF N=CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 100664662 VCUQNXOJJSWCPU-DZKIICNBSA-N 302.374 1.908 0 1 DDAF CCCCN1C(=O)c2ccccc2[C@@]2(CC(O)=NC2=O)C1=O 26169266 FKOXIVFAAQUPDN-MRXNPFEDSA-N 300.314 1.594 0 1 DDAF COCC(=O)N(C)CCCN=c1cc(O)oc2ccccc12 2356822996 GHUOHWGGHAHODJ-UHFFFAOYSA-N 304.346 1.534 0 1 DDAF CC1=CCC[C@](CC(=O)c2cc(O)ccc2O)(C(=O)O)[C@@H]1O 2356838392 LZOGONBJGLNWRO-GDBMZVCRSA-N 306.314 1.843 0 1 DDAF N=c1nc(-c2cc(O[C@@H]3CCOC3)c3c(=N)[nH][nH]c3c2)cc[nH]1 1911585691 IYKFWAFWXNTYHO-SECBINFHSA-N 312.333 1.013 0 1 DDAF COc1cc(OC)c2c(c1)O[C@@H]1[C@H](C2)O[C@@]2(C)OC(=O)C[C@H]12 14659647 OUBYERXFSZSMFA-AFCVYNCWSA-N 306.314 1.685 0 1 DDAF biogenic CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1[C@H](N)C(=O)OC 84541442 NGJURBCGABDFKD-GRDNDAEWSA-N 304.390 1.313 0 1 DDAF CC(=O)N(C)C[C@@H]1Oc2ccccc2CC(=O)N(C)C[C@@H]1C 95661379 AXWVSLBGRBZYSD-LRDDRELGSA-N 304.390 1.563 0 1 DDAF CC(=O)O[C@@H]1[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)[C@H]1O 238782069 NGHPFEYEWRBDIR-FYONNYSHSA-N 324.373 1.114 0 1 DDAF N=c1[nH]c2nc([C@@H](N)c3ccc(F)cc3F)nc-2c(Cl)[nH]1 587148841 ALVANTNEGCUBAQ-ZETCQYMHSA-N 310.695 1.697 0 1 DDAF COc1ccc(C=O)cc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587786288 FTTYNIPUQILSDA-UHFFFAOYSA-N 303.709 1.859 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(C(=O)O)[nH]n1)O2 587396616 MRZPYKDLYAQMIM-HNNXBMFYSA-N 301.302 1.879 0 1 DDAF CC(C)(C)OC(=O)[C@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587556199 UPFQPZBDRZIDOV-QMMMGPOBSA-N 317.345 1.883 0 1 DDAF N=c1[nH]cc2nc(CCCC(=O)c3ccc(Cl)cn3)nc-2[nH]1 587081853 WPGYXBXIGGZNTG-UHFFFAOYSA-N 316.752 1.971 0 1 DDAF O=C(O)c1ccc(NC(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1 100628126 MUEOWMYPHOFAMJ-BJDJZHNGSA-N 305.286 1.202 0 1 DDAF CC[C@@H](C)[C@H](N)C(=O)N1CC[C@@H](OC(=O)c2ccccc2)C1 27554931 UVDIAQJYRUQNNE-YUELXQCFSA-N 304.390 1.818 0 1 DDAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC3CCCC3)[C@@H]2O)n1 2356296271 KYCXSQQCQJHTLE-YXMSTPNBSA-N 307.394 1.058 0 1 DDAF Nc1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cn1 114078679 KCWIESVYZILAHZ-UHFFFAOYSA-N 307.357 1.839 0 1 DDAF CCOC(=O)C1=CN(CC)S(=O)(=O)N[C@H]1c1ccccc1 61958847 CRUWSEFXSSQWFK-ZDUSSCGKSA-N 310.375 1.345 0 3 DDAF CC(=O)O[C@@H]1C[C@@H](O)C(C)=CCC2=C(CO)C(=O)O[C@H]2C=C1C 2356495514 UNANNKAWBHGWLX-OAGGEKHMSA-N 322.357 1.180 0 1 DDAF O=C1N[C@H](Cc2cccc(C(F)(F)F)c2)C(=O)N1CCO 27523714 ZMSCPLQOZQSZDI-SNVBAGLBSA-N 302.252 1.161 0 1 DDAF Cc1cc(=O)c2c(O)cc3c(c2o1)[C@H]1C[C@@H](O)CN(C)[C@H]1O3 210918150 ZGYYRIFGZCPVAE-LGZSNQIQSA-N 303.314 1.306 0 1 DDAF C=CS(=O)(=O)N1CCN(Cc2ccc(SC)cc2)CC1 618020222 MUOJRGPNVXEUNY-UHFFFAOYSA-N 312.460 1.999 0 1 DDAF C[C@@H]1CCCN(C(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)C1 299883669 RSSOOQUBILUKLO-YCLREWFLSA-N 316.401 1.442 0 1 DDAF COCCN1CCO[C@H]2CN(Cc3ccc(C)s3)C[C@@H]2C1 299842163 KDRLOTDBFNFPJK-HOCLYGCPSA-N 310.463 1.836 0 1 DDAF O=C(NC1CCCC1)N1CC[C@H]2[C@@H]1CCN2c1nncs1 299842526 HTOUHFHQEKDVEY-RYUDHWBXSA-N 307.423 1.843 0 1 DDAF COc1cncc(N)c1-c1nc2c(S)nc(S)nc2[nH]1 587253499 AVCPQAOBUBXPBW-UHFFFAOYSA-N 306.376 1.583 0 1 DDAF Cc1cccc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12 586938533 KECYZKAEWYWRFN-SNVBAGLBSA-N 319.390 1.644 0 1 DDAF CO[C@]1(C)C(=O)N2[C@@H]1N(C(=O)OCc1ccccc1)CC2(C)C 1631578 OWBIWRLEEMMVHR-GUYCJALGSA-N 318.373 1.991 0 1 DDAF CN(C)c1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1 84669280 ZYUGWPAUAGUJEU-UHFFFAOYSA-N 317.374 1.261 0 1 DDAF O=[n+]1[nH]c2c(F)cnn2c2cc(OCc3ccncc3)ccc21 377825217 JANZHEFZJYUVLO-UHFFFAOYSA-N 312.284 1.843 0 1 DDAF Nc1cccc(-c2nc3c(O)nc(S)nc3[nH]2)c1C(=O)O 587250895 VGFZRQHOVUCRMB-UHFFFAOYSA-N 303.303 1.295 0 1 DDAF CCOC(=O)[C@H]1CCOCC[C@@]12NCCc1ccc(O)cc12 963329657 QIFLMTWMRHQWGZ-RHSMWYFYSA-N 305.374 1.723 0 1 DDAF CN1CCC(SC(=S)NCCCC[S@](C)=O)CC1 1857621396 LLVLFRDNRZSECR-SFHVURJKSA-N 308.538 1.847 0 1 DDAF CC1(C)O[C@H]2[C@H](CO)N(C(=O)OCc3ccccc3)C[C@H]2O1 5844946 BAKQOXPWCAOVAA-MJBXVCDLSA-N 307.346 1.520 0 1 DDAF COc1cccc(C(=O)c2ccc(OS(N)(=O)=O)cc2)c1 13444953 MCDUCTBYYJRLMG-UHFFFAOYSA-N 307.327 1.509 0 1 DDAF in-vivo CO[C@@H]1C[C@H]2C(=C[C@@H]1O)[C@@H]1CN2Cc2cc3c(cc21)OCO3 14609973 ZSCIOAUFGUNSQT-CBBWQLFWSA-N 301.342 1.403 0 1 DDAF CCC(=O)Nc1ccc(O)c(S(=O)(=O)N2CCCCC2)c1 1857587739 HHECZEIOOGWQPM-UHFFFAOYSA-N 312.391 1.915 0 1 DDAF Nc1ncnc2c1ncn2C[C@@H]1C[N@]1Cc1ccc(Cl)cc1 1857622704 WWYURHBOXNRXHB-QKVFXAPYSA-N 314.780 1.946 0 1 DDAF O=C(Cn1ncn2cccc2c1=O)NCCCc1ccccc1 6799485 PXVGREMQGBOACM-UHFFFAOYSA-N 310.357 1.245 0 1 DDAF C[C@@H](NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)O 27648263 SSLGSUIQZJQFAC-WBMJQRKESA-N 312.369 1.813 0 1 DDAF O=c1oc2cc(O)cc(O)c2c2c1[C@@H]1C=C(O)C(O)=C[C@@H]1O2 103579611 SPVMZHGXYDLRMF-LDWIPMOCSA-N 302.238 1.946 0 1 DDAF biogenic,in-vitro COc1cc2[nH]ncc2cc1NC(=O)c1cnn2cccnc12 113652708 GLVJMFTUFFHUHM-UHFFFAOYSA-N 308.301 1.867 0 1 DDAF COCCOCn1cc(C(=N)S)c2c(N(C)C)ncnc21 27093023 SEVLMOFEZLUVRO-UHFFFAOYSA-N 309.395 1.373 0 1 DDAF COCCN1C(=O)C[C@@H]2C(=C(N)Oc3cc(C)ccc32)C1=O 206390974 KTHRTEBVYWYQMF-NSHDSACASA-N 302.330 1.047 0 3 DDAF CN1C(=N)N[C@H](Cc2c[nH]c3cc(Br)ccc23)C1=O 2356789641 DNZKVQDHOSSBPB-LLVKDONJSA-N 321.178 1.838 0 1 DDAF CS(=O)(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1 66079969 QFYSNXQHVXXSSR-CQSZACIVSA-N 318.389 1.506 0 1 DDAF O=C1NC(=O)[C@@H]2[C@H]1C1c3ccccc3C2(CO)c2ccccc21 40916568 MBPSUNWFHWBXFY-BHEGOAEISA-N 305.333 1.313 0 1 DDAF CC(C)C[C@H](NC(=O)N[C@H](C(=O)O)c1ccc(O)cc1)C(=O)O 45348901 YHDSEMIOZROSIQ-RYUDHWBXSA-N 324.333 1.316 0 1 DDAF CCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 142098146 YMJCTOQUFOXEFZ-UHFFFAOYSA-N 306.270 1.502 0 1 DDAF NC(=O)COc1cnc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 143500894 JSLVXZOEMYYMOI-AWEZNQCLSA-N 324.258 1.724 0 1 DDAF N[C@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F 96284059 JFUBTJMMAHQVJI-PJODQICGSA-N 320.343 1.861 0 1 DDAF COc1ccccc1CC(=O)c1nc2c(O)nc(O)nc2[nH]1 587931309 SCBHZJOPLFIIQA-UHFFFAOYSA-N 300.274 1.198 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cnncc2[nH]1 587230183 FXAODIULSIHIGS-WDEREUQCSA-N 303.366 1.389 0 1 DDAF CC(C)n1cnc2c(N3CC=CCC3)nc(NCCO)nc21 13834583 MZYJJOXKLCUZSH-UHFFFAOYSA-N 302.382 1.578 0 1 DDAF O=C(N[C@H]1CCOC1=O)c1ccc(C2CC2)c(OCC2CC2)n1 207742393 NXGWZNKNKWKYTI-AWEZNQCLSA-N 316.357 1.793 0 1 DDAF C[C@H](C(=O)Nc1ccccn1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 85773 ILBALVXWUVXFAY-SSYGJKRZSA-N 311.341 1.216 0 1 DDAF CC(C)NC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCCCC1 2356298155 XSAOBJNLMGVCKG-ZACQAIPSSA-N 322.497 1.890 0 1 DDAF CN1[C@H]2CC(=O)[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2 2356422598 FHGISTUDLGXLAF-CBBWQLFWSA-N 303.358 1.110 0 1 DDAF COCCn1c(=O)c(-c2cccc(F)c2)nc2cncnc21 4238616 RHXWZUGPNJGSPW-UHFFFAOYSA-N 300.293 1.639 0 1 DDAF CCC[C@H](C)S(=O)(=O)c1cccc(OS(C)(=O)=O)n1 103185301 POVAEYAOZFRQCP-VIFPVBQESA-N 307.393 1.382 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)C(C)=CC[C@H]2[C@H](C)C(=O)O[C@H]2C=C1CO 2356431612 XKDIQABGHTWXMA-AFWDSHEPSA-N 324.373 1.116 0 1 DDAF COCCNC(=O)[C@]1(C)CCN(C(=O)c2cccc(C)c2C)C1 61927217 DOXORAZUCFEYPZ-GOSISDBHSA-N 318.417 1.918 0 3 DDAF CC(C)N1CCN(c2ccc(-c3ccc(=O)n(C)n3)cc2)CC1 72178601 DBVCIMDUXPHARO-UHFFFAOYSA-N 312.417 1.978 0 1 DDAF CC(C)CN1C[C@H]2CCN(c3ncccn3)CC[C@@H]2S1(=O)=O 299841671 AURXHWYQOIXOPC-KGLIPLIRSA-N 324.450 1.363 0 1 DDAF Oc1nc(O)c2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2n1 587118191 KHKAOTPTVCSQSG-UHFFFAOYSA-N 314.227 1.222 0 1 DDAF Nc1ccc(-c2ccc3nc([C@]4(N)CCOC4)[nH]c3c2)cc1N 587248383 ONKZKCBZMGEMOD-KRWDZBQOSA-N 309.373 1.969 0 1 DDAF O=C1C[C@H](C[C@H](O)[C@H](O)CO)Oc2c1ccc1c2CCCC1 587533376 QLEFSBISSZIFFM-XFBWCDHKSA-N 306.358 1.003 0 1 DDAF O=C1O[C@@H](NC(=O)c2ccccc2)C(N2CCOCC2)=C1Cl 209162 PSDQNQNJLHZTHK-CQSZACIVSA-N 322.748 1.082 0 3 DDAF CN1CCN(CCNc2nc(-c3ccccc3F)no2)CC1 21630202 FJXCIDUXTZDQEK-UHFFFAOYSA-N 305.357 1.535 0 1 DDAF CCOC(=O)c1cnc2nc(N3CC[C@@H](N)C3)c(F)cc2c1O 26988673 UORFOCQEQAWUJC-MRVPVSSYSA-N 320.324 1.189 0 1 DDAF CNC(=O)[C@H](C1CC1)N1CCC[C@@H]1C(=O)N1CCCCCC1 2356315841 NCNRZPMAZDBYIF-CABCVRRESA-N 307.438 1.378 0 1 DDAF O=S(=O)(CCNCCc1ccccc1)NCc1ccccc1 61931122 XXLIKWPRGWBLCU-UHFFFAOYSA-N 318.442 1.938 0 3 DDAF N=C(N)c1ccc(-c2nnc(-c3ccc(C(=N)N)cc3)o2)cc1 27647004 ISNGPGZBNDUULV-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF O=C(c1ccccc1Cl)N1CCSCCS1(=O)=O 72141630 SNBSAOWRHKTUDG-UHFFFAOYSA-N 305.808 1.859 0 3 DDAF COc1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@H](c1ccc(O)cc1)O2 14643868 AYNXBEYSMAGMDF-CABCVRRESA-N 318.281 1.489 0 1 DDAF biogenic O=C(CN1CCNCC1)Nc1c2c(nc3ccccc13)CCCC2 96271823 MWKCDNFJTHGYJQ-UHFFFAOYSA-N 324.428 1.957 0 1 DDAF Nc1nc(N2CC[C@@H](N)C2)c2cc(-c3ccc(F)cc3)[nH]c2n1 95595524 PEQLQRNUKZZPNP-LLVKDONJSA-N 312.352 1.884 0 1 DDAF Oc1nc(O)c2cc3c(nc2n1)CC[C@](O)(c1ccccc1)C3 587560330 FYJGHJSNVRHYDD-QGZVFWFLSA-N 309.325 1.813 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)CC1(CN(C(=O)C(F)(F)F)C1)O2 587380387 DPNFXCKEXWCJFS-UHFFFAOYSA-N 314.263 1.686 0 1 DDAF CN[C@@H](c1cccnc1)c1nc2nc(Br)c[nH]c-2n1 587225813 XXXBTBKPKWDZGD-VIFPVBQESA-N 319.166 1.771 0 1 DDAF O=C(N[C@@H](C[C@H]1C(=O)Nc2ccccc21)C(=O)O)c1ccccc1 138150752 CSLDGBUKDVTLNJ-HIFRSBDPSA-N 324.336 1.996 0 1 DDAF CN(C)CCCOc1ccc2nc(N)n(CCCN(C)C)c2c1 13675172 HKZVWXQGBDMGCS-UHFFFAOYSA-N 319.453 1.901 0 1 DDAF COc1ccc2c(c1OCC(=O)O)C(=O)[C@@H](CCC(=O)O)CC2 1617833 PMCYQKDNKWCWAV-SNVBAGLBSA-N 322.313 1.769 0 1 DDAF NC[C@@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@H]1O 2356301320 VGRQTJKKLFRTDP-LZWOXQAQSA-N 306.337 1.890 0 1 DDAF COc1ccc(CNCCS(=O)(=O)NC2CCCC2)cc1 61944751 DOUMUSVIOFRWMO-UHFFFAOYSA-N 312.435 1.647 0 3 DDAF O=C1O[C@@]23C[C@H](O)[C@@H](CC2=C1[C@H]1CCCCN1)N1CCCC[C@H]13 2356654150 OXYAQOXZSUFYEP-AZSHCRGASA-N 318.417 1.112 0 1 DDAF C[C@H]1O[C@@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)CC[C@H]3O 35456277 WGMNUJNCGZFZPD-BCMRRPTOSA-N 306.314 1.879 0 1 DDAF in-vitro CC(C)Cc1nc2nc(N3CCC[C@@H](O)C3)ccc2[nH]c1=O 82231330 VEMYRXSWERQTOZ-LLVKDONJSA-N 302.378 1.478 0 1 DDAF COc1ccc(C(=O)[C@H](COC(C)=O)OC(C)=O)cc1OC 95639296 CCCJAULJBXHHEV-AWEZNQCLSA-N 310.302 1.381 0 1 DDAF in-vitro Nc1nc(N2CC[C@H](N)C2)c2cc(-c3ccc(F)cc3)[nH]c2n1 95595288 PEQLQRNUKZZPNP-NSHDSACASA-N 312.352 1.884 0 1 DDAF O=C(O)c1cc2nc3ccc(Br)cc3c(=O)n2[nH]1 141720441 ONEJWZAOWJIWSA-UHFFFAOYSA-N 308.091 1.637 0 1 DDAF CC(C)Nc1c(C(N)=O)nnc2ccc(-c3cnn(C)c3)cc12 95590090 FSXIGPMPCSBZDX-UHFFFAOYSA-N 310.361 1.950 0 1 DDAF COC[C@]1(c2ccnn2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587432908 SNDZLOILWXGKAF-PXAZEXFGSA-N 314.341 1.718 0 1 DDAF CC1=C(c2ccc3nc([C@H]4CC[C@@H](N)C4)[nH]c3c2)NNC(=O)C1 587246206 DSXSCZJWZYVUII-NWDGAFQWSA-N 311.389 1.913 0 1 DDAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2cnnc(O)c2[nH]1 586880878 CNNFFRFMZIPILB-UHFFFAOYSA-N 310.313 1.987 0 1 DDAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2c(O)ncnc2[nH]1 586882452 UEIBUOBKZFZSLU-UHFFFAOYSA-N 310.313 1.987 0 1 DDAF Cn1c(-n2nc3cc2Oc2ccc(F)cc2-3)cc(=O)n(C)c1=O 587875923 OWALNEFOYZJOGO-UHFFFAOYSA-N 314.276 1.182 0 1 DDAF Oc1nc(O)c2ccc(-c3cccc(-n4cnnn4)c3)nc2n1 587557688 LWXVWFHMIITBOS-UHFFFAOYSA-N 307.273 1.079 0 1 DDAF O=C(O)c1cccc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586966319 FDKFTOLPSXYJNS-UHFFFAOYSA-N 318.314 1.755 0 1 DDAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2ncccn2)N1 963238336 YLOWRSHQFSIRQS-GJZGRUSLSA-N 306.325 1.713 0 1 DDAF CCOC(=O)[C@H]1Oc2ccccc2C(C(=O)OC)=C1C(=O)OC 13814542 YPJAOYOPCZKDRO-ZDUSSCGKSA-N 320.297 1.110 0 3 DDAF COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@H]1C(=O)OC 13833646 XECKCLFJZMMRFW-SKDRFNHKSA-N 311.721 1.728 0 1 DDAF CC(=O)OCc1ccc([C@](C)(O)COC(=O)C(C)C)c(O)c1 14588672 JTMPYXWQKWKIRR-MRXNPFEDSA-N 310.346 1.862 0 1 DDAF biogenic,in-vitro COC(=O)C(C)(C)N=c1nc(-c2ccncc2)[nH]c2cnccc12 1857613451 RRSMFGFPCJAXDS-UHFFFAOYSA-N 323.356 1.872 0 1 DDAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(Cc1ccccn1)CC2 1857654602 DPXBRXRKVPUOLI-UHFFFAOYSA-N 312.421 1.476 0 1 DDAF COc1cccc(NS(=O)(=O)c2csc(C(N)=O)c2)c1 6859466 SRTLGXRWSJHPHY-UHFFFAOYSA-N 312.372 1.656 0 3 DDAF NC[C@@H](Cc1ccccc1)Nc1ncnc2c(C(N)=O)cccc12 114347629 OQISTSSMSVJSIA-CYBMUJFWSA-N 321.384 1.711 0 1 DDAF O=C(O)C1=CS[C@H]2/C(=C\c3cc4n(n3)CSC4)C(=O)N12 64348966 PIQJFYXOGLAPEL-BZCFKMEZSA-N 307.356 1.312 0 1 DDAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O 2356576093 NTOBPMDDIHKXFP-RFDWHISQSA-N 322.445 1.901 0 1 DDAF O=C([C@@H]1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@@H]21)N1CCOCC1 36383058 OOIXOWZNVIDTLA-YUELXQCFSA-N 304.390 1.048 0 1 DDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)NC1CCCCC1 195358191 XKUHTUSHTWEUBD-BHTHQVBYSA-N 316.401 1.633 0 1 DDAF N=c1[nH]cc2nc(-c3cc(Br)cc(C=O)c3)nc-2[nH]1 586982321 KCWLJGVZEJJAIV-UHFFFAOYSA-N 318.134 1.959 0 1 DDAF CCOC(=O)CNc1ccc(-c2nc3c(O)nncc3[nH]2)cc1 587224970 LKFPSYFSFNPZBN-UHFFFAOYSA-N 313.317 1.701 0 1 DDAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CO)(C(=O)O)N1 587824500 BYHZPDXCMQJPPQ-PWCHPLFNSA-N 318.142 1.395 0 1 DDAF COc1ccccc1C(=O)c1ccc(OS(N)(=O)=O)cc1 13444957 IREHNQRSDKSAOR-UHFFFAOYSA-N 307.327 1.509 0 1 DDAF in-vivo O=C(O)c1ccc(CCCn2cnc3c2NC=NC[C@H]3O)o1 13807633 NRDPRSLMLSVWIZ-SNVBAGLBSA-N 304.306 1.294 0 1 DDAF N[C@@H](Cc1c[nH]cn1)C(=O)COc1ccc(Br)cc1 169321764 QMQJZTROXDBNQK-LBPRGKRZSA-N 324.178 1.690 0 1 DDAF CC(=O)c1nnn(-c2cnn(Cc3ccccc3)c(=O)c2)c1C 103235302 YVLMWVIJHZSMBJ-UHFFFAOYSA-N 309.329 1.383 0 1 DDAF Cc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)N(C)C)cc1 56688573 JUJGYXJBRJKXNV-MRXNPFEDSA-N 319.430 1.971 0 3 DDAF C[C@@H](Cn1ccnc1)Cn1c(=O)[nH]c2ccc(Cl)cc2c1=O 26376833 WFMJPBMIEFPMEF-JTQLQIEISA-N 318.764 1.876 0 1 DDAF Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCNCC1 26576960 AATNUAIEJXUQIC-UHFFFAOYSA-N 300.341 1.600 0 1 DDAF C[C@@H]1CC=CCCC(=O)O[C@H]([C@H](O)[C@H](O)[C@H](C)O)CCC1 2356826936 HLSYIAOFEIFNSA-GADBESIXSA-N 300.395 1.547 0 1 DDAF CC(=O)N1C(=O)[C@@](Cc2ccccc2)(NC=O)c2ccccc21 1911579487 GEAPHEYPXRGFMP-SFHVURJKSA-N 308.337 1.764 0 1 DDAF CN(C)CCNc1n[n+](=O)c2cc3c(cc2n1O)CCCCC3 49112344 FHHITIVLWPEQHS-UHFFFAOYSA-N 318.401 1.431 0 1 DDAF CN1CCC(NC(=O)Oc2cccc(C3=NCCO3)c2)CC1 95595547 SFAHQYXKTVBBTE-UHFFFAOYSA-N 303.362 1.646 0 1 DDAF CCS(=O)(=O)NCCCc1nc2cc(F)cc(F)c2[nH]1 586942516 NIJXASAGTVIAJW-UHFFFAOYSA-N 303.334 1.713 0 1 DDAF CCCc1c(O)ccc2c1O[C@@]1(CCS(=O)(=O)C1)CC2=O 587489740 DEADJDZETIIWCV-HNNXBMFYSA-N 310.371 1.867 0 1 DDAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2ncccn2)N1 963238338 YLOWRSHQFSIRQS-LSDHHAIUSA-N 306.325 1.713 0 1 DDAF COc1ccccc1CCN1[C@H]2[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@@H]4[C@@H]2[C@@H]6[C@@]1(O)[C@@H]35 169615308 PSBBAGWMKGXQRW-SVNLYBAMSA-N 309.409 1.998 0 1 DDAF CN(C)CCNC(=O)c1csc([C@@H](O)Cc2ccccc2)n1 206058126 GSDWNVUWRIKSTD-AWEZNQCLSA-N 319.430 1.711 0 3 DDAF COc1ncc2nc(C)c(=O)n(Cc3ccc(F)cc3)c2n1 4238723 RKLOEYSGXZLGCR-UHFFFAOYSA-N 300.293 1.691 0 1 DDAF Cc1ccc(CN=c2[nH]c(-c3ccccc3CO)nc(=N)[nH]2)cc1 1857546337 YCGLZMGKAKKKIC-UHFFFAOYSA-N 321.384 1.786 0 1 DDAF COC(=O)c1n[nH]cc1NC(=O)c1c(OC)cccc1OC 299822324 PTYRPMRTFPBESU-UHFFFAOYSA-N 305.290 1.466 0 1 DDAF CC(C)CCCCC(=O)[C@@H]1C(=O)OC[C@H]1COP(=O)(O)O 2356340590 SVSJADIUUOOBST-CMPLNLGQSA-N 322.294 1.670 0 1 DDAF COc1cc2c(cc1OC)[C@@H]1C[C@@]3(CCN1CC2)CNC(=O)O3 29223334 HUUYBJREENCHGG-GUYCJALGSA-N 318.373 1.875 0 1 DDAF COC(=O)[C@@H](C[C@H](OC)c1c(O)ccc(C(C)=O)c1O)OC 2356458433 NMXDMNJYPIEYAT-NWDGAFQWSA-N 312.318 1.566 0 1 DDAF CN1CCN(C2=Nc3ccc(F)cc3N=C3NN(C)C=C32)CC1 39336557 SZLWYBMHEQYOCI-UHFFFAOYSA-N 314.368 1.481 0 1 DDAF COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31C[C@H](O)N(C)C2 149433324 NJAONUQFLGTYPU-MJFSBKNWSA-N 303.358 1.169 0 1 DDAF CC(=O)O[C@H]1C[C@H](O)/C(C)=C\CC2=C(CO)C(=O)O[C@@H]2/C=C/1C 238773156 UNANNKAWBHGWLX-MVMHHOJOSA-N 322.357 1.180 0 1 DDAF CCO[C@H]1C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2C1 299843550 UAUUYPXIMWSIGY-RYUDHWBXSA-N 316.448 1.232 0 1 DDAF Cc1c(-c2ccc3c(O)nc(O)nc3n2)cnn1-c1ccccn1 587558004 NWHHYESYRQAMQH-UHFFFAOYSA-N 320.312 1.992 0 1 DDAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2c[nH]c(=N)[nH]c-2n1 587042908 NKXCAGJNMWWBEQ-MRVPVSSYSA-N 306.395 1.337 0 1 DDAF COC(=O)[C@H]1CCC[C@@]12N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963466712 DSKRLQCGLKXJFZ-BTJLNZGRSA-N 319.357 1.468 0 1 DDAF c1cnn2c(-c3c[nH]c4ncnc(N5CCOCC5)c34)cnc2c1 1772579693 BISAHRSNHGARQL-UHFFFAOYSA-N 321.344 1.504 0 1 DDAF CCc1cc(N2C[C@@H](CNC(C)=O)OC2=O)ccc1C(C)=O 11524858 JMEYUCRIKBMKQP-CQSZACIVSA-N 304.346 1.913 0 1 DDAF COc1ccc(CCNC(=O)C(=O)Nc2cccnc2F)cc1 1857772923 MVTOMCXCODYSDY-UHFFFAOYSA-N 317.320 1.527 0 1 DDAF CCS(=O)(=O)Oc1nn(C(C)(C)C)cc1C(=O)NC(C)C 103174669 QLTWWPOWZFJDNK-UHFFFAOYSA-N 317.411 1.505 0 1 DDAF Cc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1 25963981 PSOPUAQFGCRDIP-UHFFFAOYSA-N 307.309 1.460 0 1 DDAF COc1cc(C=O)c([C@@H]2[C@@H](O)CC=C3CCN(C)[C@@H]32)cc1OC 2356448376 BPLYDGFDIPPTEO-QGTPRVQTSA-N 317.385 1.995 0 1 DDAF CCOC(=O)N1CCN(c2ccc3ccc(N)nc3n2)CC1 31872140 HOFXNELWUHMRKV-UHFFFAOYSA-N 301.350 1.491 0 1 DDAF N=C(N)NC(=O)c1cnn(-c2cccc3[nH]ccc23)c1C1CC1 299853050 DRJVTBCNNMALDN-UHFFFAOYSA-N 308.345 1.854 0 1 DDAF CC(C)(CO)[C@@H](O)c1nc2ccc(CN3CCOCC3)cc2[nH]1 586900530 GKQFRTWZUKEQNH-HNNXBMFYSA-N 319.405 1.447 0 1 DDAF 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COc1cccc(CN2C[C@@]34CC[C@@H](C[C@@H]3S2(=O)=O)O4)c1 13830757 MUNCKHDBHMJUEV-KKUMJFAQSA-N 309.387 1.531 0 1 DDAF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@@H]3O)[C@@H](OC(C)=O)[C@H]12 15056229 NTNAJFSANOMNAS-KPHDYIETSA-N 306.358 1.897 0 1 DDAF biogenic N#CN1CC[C@@H](NC(=O)c2cc(F)c(N3CCCC3)cc2F)C1 1857573711 VWGLSOAHTWBVEV-LLVKDONJSA-N 320.343 1.850 0 1 DDAF O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1ccc(F)cc1 1857591103 MQZJFJAWNZWGRY-UHFFFAOYSA-N 320.301 1.510 0 1 DDAF NC(=O)c1cc[n+](C/C=C/CN2C=CC(=CN=O)C(F)=C2)cc1 1857621945 BEBHYWACBVLSFH-AWIHFUOWSA-O 315.328 1.920 0 1 DDAF NS(=O)(=O)c1ccc(-c2nc(-c3ccccn3)no2)cc1 1215226108 XELWWDUSYMHWPE-UHFFFAOYSA-N 302.315 1.446 0 1 DDAF CCCc1cc(N2CCN(c3ccccn3)CC2)n2cnnc2n1 6743769 AFABFINJIBKLQY-UHFFFAOYSA-N 323.404 1.798 0 1 DDAF C[C@H]1CN(CCc2ccc3c(c2)sc(=O)n3C)C[C@@H](C)N1 22924650 JJZCOPQZNMJSKH-TXEJJXNPSA-N 305.447 1.825 0 1 DDAF COc1nc(N)c(Cl)cc1C(=O)NC1C[C@H]2CC[C@H](C1)N2C 100914228 ZXOSVCPBGQTIIH-NXEZZACHSA-N 324.812 1.681 0 1 DDAF CC[C@@H](C)[C@@H](CO)NCCCn1cnc2c(SC)ncnc21 61922446 ATORMWDCUPBCAS-VXGBXAGGSA-N 323.466 1.935 0 3 DDAF COCCNC(=O)[C@]1(C)CCN(C(=O)c2ccc(F)c(C)c2)C1 61928728 XRJORBTYSGKGCP-QGZVFWFLSA-N 322.380 1.749 0 3 DDAF CC=C1C[C@H](C)[C@H](O)C(=O)OCC2=C3[C@@H](CCN3CC2)OC1=O 2356508175 CRDPLWCMWMJVFE-ZBINZKHDSA-N 321.373 1.152 0 1 DDAF CC=C(C)C(=O)N[C@@H](CCCO)NC(=O)C=Cc1ccccc1 2356721581 JMDVMZLAYKHRCD-INIZCTEOSA-N 316.401 1.997 0 1 DDAF CC(=O)O[C@@H]1CC[C@@]2(O)C[C@@]1(C)CC[C@H]1[C@H](OC(=O)[C@@H]1C)C2=O 2356743545 KNDNWCLWDXDPBC-DVILHPRFSA-N 324.373 1.380 0 1 DDAF COc1cc(CCC(=O)N2CCC=CC2=O)cc2c1OCO2 13462733 FVDNFBPSWOROKM-UHFFFAOYSA-N 303.314 1.672 0 1 DDAF biogenic COc1c(C[C@H]2O[C@]2(C)CO)c(=O)n(C)c2c(OC)cccc12 14887341 BZDFOMRJKPRVGA-CXAGYDPISA-N 319.357 1.248 0 1 DDAF biogenic CCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)CCN2 82204797 NPQAABTYWVVZNQ-UHFFFAOYSA-N 314.345 1.098 0 1 DDAF COC(=O)[C@@H]1SCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587413252 GCEWOUPAYXEFMZ-DZGCQCFKSA-N 307.371 1.960 0 1 DDAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cnn[nH]1 587872642 PHJROMUICIQBTG-UHFFFAOYSA-N 301.281 1.895 0 1 DDAF CC(C)(C(=O)n1ncc2ccc(Cl)cc2c1=O)n1cncn1 587653095 PWGWENMRBSPJAP-UHFFFAOYSA-N 317.736 1.717 0 1 DDAF Cc1cnc(Cl)c2[nH]c(CCS(=O)(=O)N(C)C)nc12 586930254 ITDJPZSYDSDQFR-UHFFFAOYSA-N 302.787 1.354 0 1 DDAF O=c1cnc2c(Br)c(NC3=NCCN3)ccc2[nH]1 13546731 BUVCZMAMYHMOPB-UHFFFAOYSA-N 308.139 1.057 0 1 DDAF world Cc1c(C(=O)N(C)C)c[n+](C)c2cccc(OC(=O)N(C)C)c12 1857536750 DLRHIOHOPZWHMX-UHFFFAOYSA-N 316.381 1.735 0 1 DDAF COc1cccc(OC(=O)COC(=O)c2cc(O)cc(O)c2)c1 1857567371 HNINSJUIKKVHBB-UHFFFAOYSA-N 318.281 1.869 0 1 DDAF CC(=O)Oc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1 1857577913 BASKPVDQLOHKMM-UHFFFAOYSA-N 324.300 1.235 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(C3=NCCO3)cc21 28246128 POFRFAKEDNZAJM-UHFFFAOYSA-N 304.277 1.636 0 1 DDAF COc1ccc2[nH]c3c(c2c1)[C@H](CCOC(C)=O)CNC3=O 28901752 CFGCMBQPGUSLQM-SNVBAGLBSA-N 302.330 1.957 0 1 DDAF CCN1CCN(C(=O)[C@H]2CC(c3ccccc3OC)=NO2)CC1 20328029 RRVMRFKGSATQPG-MRXNPFEDSA-N 317.389 1.352 0 1 DDAF C[C@@H]1NC(=O)c2cc(O)ccc2-n2c1nc1ccccc1c2=O 13397496 RZQWOVDHZGSLCQ-VIFPVBQESA-N 307.309 1.896 0 1 DDAF biogenic C[C@@H]1CCC(=O)CCC(=O)c2c(O)cc(O)cc2CC(=O)O1 13412727 MFGVWPFVDDUSLL-SECBINFHSA-N 306.314 1.898 0 1 DDAF biogenic Oc1ccccc1OCCNC[C@H](O)COc1ccccc1 39219045 SREGRRJATITKGT-AWEZNQCLSA-N 303.358 1.801 0 1 DDAF COC(=O)[C@H](CO)NC(=O)c1cnc2ccccc2c1Cl 40848368 LMCICYBSRUSMQT-NSHDSACASA-N 308.721 1.152 0 1 DDAF C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1nccs1 40892156 VNRCMCFRWRKGPN-JTQLQIEISA-N 320.422 1.633 0 1 DDAF C/C=C1\CN2[C@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@@H]2C[C@@H]1[C@@H]3CO 95909344 RCIQQZVEOPKKID-AXSCSNIDSA-N 324.424 1.932 0 1 DDAF biogenic,in-vitro CN1CCN(C(=O)O[C@@H]2C[C@H]3C[C@H]2[C@H]2CCCCN2C3=O)CC1 263591050 QEFIDLGQZGSDAT-LXTVHRRPSA-N 321.421 1.160 0 3 DDAF NCCCCN(C[C@H]1CNCCN1)[C@H]1CCCc2cccnc21 473169317 NIFWLIOQZQVIEH-SJORKVTESA-N 317.481 1.061 0 1 DDAF O=C(O)[C@H](O)[C@@H](O)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586890238 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C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cccnc4)nc3n21 117725321 XSSZBQFGRSGRTN-SNVBAGLBSA-N 321.340 1.988 0 1 DDAF O=C(Nc1nc(N2CCOCC2)c2nc[nH]c2n1)c1ccccc1 1857560538 GCAYZZWZOVYWMX-UHFFFAOYSA-N 324.344 1.442 0 1 DDAF Cc1ccc(C(=O)NCc2c[nH]c3[nH]c(=N)nc(O)c23)s1 1857773436 YTLFBBKWWYJIKU-UHFFFAOYSA-N 303.347 1.376 0 1 DDAF Cc1nccc(C[C@@H]2[C@H](NCCC(C)(C)C)C[C@@H](O)[C@H]2CO)n1 2356675525 YXZYYOQHRRWAFQ-MWDXBVQZSA-N 321.465 1.711 0 1 DDAF O=C1c2c(O)cc(O)cc2O[C@H]2COc3c(O)cccc3[C@]12O 13404479 TVQJMSRBMUCDHT-BLLLJJGKSA-N 316.265 1.027 0 1 DDAF biogenic CNC(=O)c1cccc(-c2ccc3nc(NC(C)=O)nn3c2)c1 84729037 YMSXIPTVYHZKHX-UHFFFAOYSA-N 309.329 1.714 0 1 DDAF Cc1ccc2c(c1)[C@]1(C(=O)N2)N(C)CC[C@@]12CN(C)CCC2=O 49087885 ISADLTMTHUPHAK-ZWKOTPCHSA-N 313.401 1.369 0 1 DDAF COc1c([C@@H]2COc3cc(O)ccc3C2=O)ccc(CO)c1O 95620871 NAOWONDUKAFFFO-ZDUSSCGKSA-N 316.309 1.958 0 1 DDAF endogenous,in-man COc1cc([C@H](COC(C)=O)OC(C)=O)cc(OC)c1OC 95561948 NWPQBBFSEPBQAA-AWEZNQCLSA-N 312.318 1.880 0 1 DDAF CC(C)COc1ccc(-c2cc(=O)[nH]c(N)n2)cc1C(N)=O 95562719 BZRPEKSFMGHEKP-UHFFFAOYSA-N 302.334 1.153 0 1 DDAF Cc1cnc(N2CCC[C@@H](C(N)=O)C2)nc1NC[C@@H]1CCCO1 299875424 CXZQBQLQPCYKDF-OLZOCXBDSA-N 319.409 1.078 0 1 DDAF c1cc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2)ccn1 653823236 LGMXKAFOZXXFQI-UHFFFAOYSA-N 323.385 1.910 0 1 DDAF Ic1nccnc1-c1nc2cnncc2[nH]1 587186829 WCXIGCYONUORDV-UHFFFAOYSA-N 324.085 1.415 0 1 DDAF O=S(=O)(CC1=N[C@@H]2C=CC=C[C@H]2N=C1)NCc1ccccc1 5810627 QUPWKWAFQDBZKW-HZPDHXFCSA-N 315.398 1.495 0 1 DDAF O=C(O)c1ccc(CCn2cnc3c2NC=NC[C@H]3O)s1 13807621 SWWRAXHRGMVRKY-SECBINFHSA-N 306.347 1.373 0 1 DDAF CC(=O)O[C@@H]1CC[C@@H]2C(=O)O[C@@H]3C4=C(C)C(=O)O[C@@H]4C[C@H]1[C@@]23C 2356388720 ORKJJZQJJLZNFN-WWKTTZRHSA-N 320.341 1.522 0 1 DDAF COC(=O)N[C@@H](/C=C/c1ccccc1)[C@H](C(C)=O)C(=O)OC 8689944 UGRJGXUZAFZMOI-KYXFNPKGSA-N 305.330 1.803 0 1 DDAF O=C(Oc1ccc(C[C@H]2NC(=S)NC2=O)cc1)c1ccco1 103199497 DNFGOAUJBFYAIU-LLVKDONJSA-N 316.338 1.414 0 1 DDAF COC(=O)[C@@H]1N=C(SC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 103001274 KTAYFMJTMNBLMY-OUAUKWLOSA-N 318.354 1.109 0 1 DDAF O=S1(=O)[C@H]2C[C@H]3C=C[C@@]2(CN1Cc1ccc(Cl)cc1)O3 103108557 KQWXUCDJVHSNFZ-RDBSUJKOSA-N 311.790 1.952 0 1 DDAF Cc1cccc(Nc2nc(N[C@H]3CCNC3)ncc2C(N)=O)c1 72124968 ODRSUVBAJITCIK-LBPRGKRZSA-N 312.377 1.401 0 1 DDAF COc1ccc([C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2O)cc1 14758880 IIQJLBKXWGKSKE-CJNGLKHVSA-N 302.282 1.784 0 1 DDAF biogenic CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](C)CN(C)C 82061590 XGZWIANOZYOJJH-ZBFHGGJFSA-N 319.449 1.897 0 1 DDAF CC(=O)O[C@@H]1[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)[C@H]1O 523041588 NGHPFEYEWRBDIR-XOJDYANQSA-N 324.373 1.114 0 1 DDAF biogenic CC(C)CCNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C 618014230 OIFMXYSHNVETMO-XEZPLFJOSA-N 318.421 1.357 0 1 DDAF Nc1cc(F)c(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1N 587137139 POFDEWZDBIYBHI-UHFFFAOYSA-N 321.337 1.181 0 1 DDAF CCO[C@H]1OC(C(N)=O)=C[C@@H](c2ccccc2)[C@@H]1CCCO 13656482 KPMFWPIDWBSVDK-ZQIUZPCESA-N 305.374 1.921 0 3 DDAF Cc1cc(O)nc(-n2ncc(C(=O)N3C4CCC3CC4)c2C)n1 1857575586 HVFQOVJVBKWARF-UHFFFAOYSA-N 313.361 1.752 0 1 DDAF O=C(OCc1ccc(C(=O)O)cc1)C1=CS[C@@H]2CC(=O)N12 27519151 VLDRPKFQMSBQFA-GFCCVEGCSA-N 305.311 1.575 0 1 DDAF Cc1cc(=O)[nH]c(SCc2cc(=O)n3c(C)csc3n2)n1 20858815 HBGMMOJALQEBFN-UHFFFAOYSA-N 320.399 1.748 0 1 DDAF CS[C@]1(CO)C(=O)N(C)C(=Cc2ccccc2)C(=O)N1C 2356669591 HKUWFXOAQGVJHR-OAHLLOKOSA-N 306.387 1.010 0 1 DDAF CCOC(=O)[C@H](C)Nc1nc(N2CCN(CC)CC2)ncc1C 82202683 DCVOQLFDHGLKIF-ZDUSSCGKSA-N 321.425 1.290 0 1 DDAF COc1ccc(CNC(=O)c2nn(C)c3cccnc3c2=O)cc1 1911570987 CAEXGJWWFSEHGX-UHFFFAOYSA-N 324.340 1.267 0 1 DDAF CO[C@H]1CC=C2CCN3CCCc4cc(C(N)=O)ncc4[C@]23C1 238755737 KWEPMWAOYRCEHQ-KSSFIOAISA-N 313.401 1.763 0 1 DDAF O=C1CCCCn2cc(nn2)COC[C@H](Cc2ccccc2)N1 95662262 SNHUOYHPGIYZPY-HNNXBMFYSA-N 314.389 1.706 0 1 DDAF C[C@H]1CN(C)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)C 95662536 HEUDNWVEFAOKIZ-SWLSCSKDSA-N 305.422 1.783 0 1 DDAF CC(=O)O[C@@H]1C=C[C@@]2(O)[C@@H](C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@]12C 96903841 DZVYPGSJYATFHF-RBOLPHBRSA-N 308.374 1.833 0 1 DDAF CN[C@@H](c1cccnc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587223593 CMAODQOZHUTDST-ZDUSSCGKSA-N 318.358 1.513 0 1 DDAF O=C(Cc1ccccc1)NCCc1nc2ccc(CCO)cc2[nH]1 587228214 JDSVJCBKKAUIEP-UHFFFAOYSA-N 323.396 1.999 0 1 DDAF COc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 13580757 HAYWSASVPZFTKJ-UHFFFAOYSA-N 307.313 1.624 0 1 DDAF Nc1ncc(CNC(=O)C23CC4CC(CC(C4)C2)C3)c(N)n1 27431343 NVCDXKPDOCNADW-UHFFFAOYSA-N 301.394 1.474 0 1 DDAF CCOC(=O)c1cnc(-c2ccc(OC)cc2OC)[nH]c1=O 39243761 MFTDNOFYYUJVQN-UHFFFAOYSA-N 304.302 1.631 0 1 DDAF CC1CCN(C(=O)c2[nH]cnc2C(=O)Nc2nccs2)CC1 36387795 OUUCUWWYYDIKEO-UHFFFAOYSA-N 319.390 1.991 0 3 DDAF CN[C@@H]1CCN(c2nc(N)nc3c2oc2cccc(OC)c23)C1 73166674 VDGVJXWKUDSPGG-SECBINFHSA-N 313.361 1.765 0 1 DDAF O=C1C(c2ccc(O)cc2)=C(O)[C@@H](O)[C@@H]1c1ccc(O)c(O)c1 13484736 BXQWVJOTBFQSHB-PBHICJAKSA-N 314.293 1.800 0 1 DDAF biogenic NC(=O)c1nnn(Cc2cc(Cl)c(Cl)c(Cl)c2)c1N 73162468 AQEQJTZWOYUESW-UHFFFAOYSA-N 320.567 1.968 0 1 DDAF COCCn1c(=O)c(NCCC(C)C)c2n(c1=O)[C@H](C)CN2 82211979 KGQSKWMFAMVGHC-LLVKDONJSA-N 310.398 1.101 0 1 DDAF COC[C@@H](NC(C)=O)C(=O)NCc1ccc(Cl)cc1Cl 45245005 WVLOFQNLATYQOC-GFCCVEGCSA-N 319.188 1.761 0 1 DDAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3nc(N)ncc3[nH]2)cc1 587787000 UBIPYGZEBSFEDF-MNOVXSKESA-N 309.329 1.879 0 1 DDAF COC(=O)/C(=C/c1ccc(NC(C)=O)cc1)CP(=O)(O)O 1772613366 VJDXFPIGFRDBGX-YRNVUSSQSA-N 313.246 1.379 0 1 DDAF COCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3 5140181 GZRXANVVHPPAQY-UHFFFAOYSA-N 301.346 1.708 0 3 DDAF O=c1[nH]c2cc(Cl)c(Cl)c(Cn3cccn3)c2[nH]c1=O 13862993 JPWQHENAVOURAJ-UHFFFAOYSA-N 311.128 1.768 0 1 DDAF Cc1ccc(CNC(=O)[C@@H]2Cn3c(cc4ccccc43)C(=O)N2)o1 1857628326 IEFNPVGBMRDJNG-AWEZNQCLSA-N 323.352 1.971 0 1 DDAF COc1ncc(-c2ccc3c(c2)OCO3)cc1NS(C)(=O)=O 1244794231 PMSSPSHEQLGBTL-UHFFFAOYSA-N 322.342 1.857 0 1 DDAF Cc1nn(CN2CCCCC2)c(=O)n1CCCn1ccnc1 103168961 MQWHXHKNVPLFGT-UHFFFAOYSA-N 304.398 1.083 0 1 DDAF O=c1c2cc(F)c(N3CCCC3)cc2n(CC2CC2)c(=O)n1O 28352737 ODQBROSWTOIKNZ-UHFFFAOYSA-N 319.336 1.550 0 1 DDAF O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC1=Cc1c[nH]cn1 2356574681 ITXQTTPWGBFRNK-CQSZACIVSA-N 321.340 1.089 0 1 DDAF N[C@H](CO)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 71295982 XDDPHOQEABKFKR-CYBMUJFWSA-N 318.760 1.829 0 1 DDAF COC(=O)[C@@H](C)Sc1cc(Cl)c(C)cc1S(N)(=O)=O 45497799 XPIMLCYWBPBJJW-SSDOTTSWSA-N 323.823 1.949 0 1 DDAF COc1ccc(O)c([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)c1 14643295 UQHZRUGNEDYSJL-JKSUJKDBSA-N 318.281 1.489 0 1 DDAF biogenic CCCCn1nnnc1[C@]1(C)CCC(=O)N1CC(F)(F)F 199215185 XCMQSKLROYWQSG-NSHDSACASA-N 305.304 1.873 0 3 DDAF Cc1nc([C@@H]2C[C@@H]2c2nnc(C)o2)cc(-n2nc(C)nc2C)n1 142995042 ZKTOHHKAYFDNFM-NEPJUHHUSA-N 311.349 1.945 0 1 DDAF Cc1ccc(N2C[C@H]3CCC[C@@H](CN4CCOCC4)[C@@H]3C2)nn1 299842781 YJTPTWJPNZOAAP-BBWFWOEESA-N 316.449 1.970 0 1 DDAF CC1(C)OC(=O)C(c2nc3nc(Br)c[nH]c-3n2)=C1N 587255079 DODYFOWRSRUMCQ-UHFFFAOYSA-N 324.138 1.072 0 1 DDAF Cc1cc(Br)c2[nH]c([C@@H](O)[C@H](O)CO)nc2c1 586892503 SXFJNYBKPREBQE-SCZZXKLOSA-N 301.140 1.020 0 1 DDAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2c(O)ncnc2[nH]1 587226355 YUMJWGQJZDXCGF-VIFPVBQESA-N 313.317 1.142 0 1 DDAF N[C@@H](c1nc2c(F)cnc(Br)c2[nH]1)C1COC1 587256030 XFNDVLLHCZBVBP-ZCFIWIBFSA-N 301.119 1.506 0 1 DDAF CC1CCC(NS(=O)(=O)Cc2nc3cncnc3[nH]2)CC1 586953397 TVCLUGVCVQQATO-UHFFFAOYSA-N 309.395 1.351 0 1 DDAF CN1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1 1772584606 WSBRDLIMEGQZPA-UHFFFAOYSA-N 302.378 1.033 0 1 DDAF COc1ccccc1CCN1[C@H]2[C@@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@]1(O)[C@H]6[C@@H]52 169291846 PSBBAGWMKGXQRW-MSGSTOQFSA-N 309.409 1.998 0 1 DDAF C[C@H](C(=O)Nc1ccccn1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169293960 ILBALVXWUVXFAY-BLUODKFWSA-N 311.341 1.216 0 1 DDAF O=c1ccn(CC2(CO)CC(Cc3ccccc3)C2)c(=O)[nH]1 1645805 XLSRPOSEXVGMBP-UHFFFAOYSA-N 300.358 1.168 0 1 DDAF CCCCC(=O)Nc1ccc2cc(C(=O)OC)c(=O)[nH]c2n1 1862132 XRQVDDPIZWRPIM-UHFFFAOYSA-N 303.318 1.838 0 1 DDAF CS(=O)(=O)N1C[C@@H]2[C@@H](c3ccccc3)[C@H](C1)N2CC1CC1 100085971 CHNNBRZBAZTYBA-MUJYYYPQSA-N 306.431 1.508 0 1 DDAF CC(C)CCN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(Cl)cn2)[C@@H]1O 2356295756 JAQVRSMUGFPHJU-KSTCHIGDSA-N 315.801 1.198 0 1 DDAF CC[C@H](C)[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O 28654927 JDPHIKGXXGNQGN-HNHYXYPQSA-N 311.385 1.966 0 1 DDAF CC(=O)N[C@H](Nc1cccc(N)c1)C(=O)NCc1ccccc1 26671239 OTMVKRLGCOJDBA-MRXNPFEDSA-N 312.373 1.459 0 1 DDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccc2)[C@H]1O 2356700802 GIRQVUCLLJRTOC-UUAJXVIYSA-N 315.373 1.007 0 1 DDAF OCC[C@H]1CN(CCCn2cccn2)CCN1C1CCCCC1 22932524 AKAYIMHOINNTSP-SFHVURJKSA-N 320.481 1.975 0 3 DDAF CC(=O)OC[C@@H]1CC[C@@H]2[C@H](C(=O)CCO)C(C)=C[C@H](O)[C@@H]2C1 2356825039 HBDMGVZPMIDNBL-SSOQLKFYSA-N 310.390 1.471 0 1 DDAF CC[C@@H](C)[C@@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 504529053 KEPMHUZELDLQCA-NFFDBFGFSA-N 303.406 1.167 0 1 DDAF biogenic CN1[C@H](C(=O)NCC2CC2)C[C@H]2Cn3c(nc4ccccc43)[C@@H]21 36378299 DHKUCOPRZFQNET-VBNZEHGJSA-N 310.401 1.938 0 3 DDAF c1c(OCCCN2CCCCC2)noc1CN1CCOCC1 71295550 ADLWZDMYNOGVRT-UHFFFAOYSA-N 309.410 1.762 0 1 DDAF O=C1C[C@H](OCc2cn(C3CCCCC3)nn2)[C@H]2CO[C@@H]1O2 1911582433 JABMRTCWIWLYQN-RRFJBIMHSA-N 307.350 1.383 0 1 DDAF Cc1cc(N2CCC[C@H](O)C2)nc2sc(C(N)=O)c(N)c12 45258821 OARXYRYGLSCCJE-QMMMGPOBSA-N 306.391 1.247 0 1 DDAF CC(=O)OCC1=C2[C@@H](O)C/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O 238736354 FGQCDHZHRFEMTQ-HQTOONSHSA-N 322.357 1.420 0 1 DDAF CC(=O)N[C@@H]1CCN(c2ncc(C)c(NC[C@@H]3CCCO3)n2)C1 299878522 JFJKMWWKPYNEHO-KGLIPLIRSA-N 319.409 1.091 0 1 DDAF Nc1ccnc2[nH]c(CSc3ncccc3C(=O)O)nc12 586968145 KMBBMIOCDMCKCS-UHFFFAOYSA-N 301.331 1.926 0 1 DDAF COc1cc2c3c(c1)O[C@@](C)(CCN1CCOCC1)[C@@H](C2)C3=O 587440593 BMJUKHCMTUZEAB-KSSFIOAISA-N 317.385 1.924 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2c(F)cnc(Br)c2[nH]1 586888616 IZNNSPXQNXQCPB-SCSAIBSYSA-N 318.102 1.238 0 1 DDAF COc1cc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2cc1F 586930697 VWGWAXNLUMBQRL-UHFFFAOYSA-N 310.310 1.353 0 1 DDAF Clc1ccccc1-c1nnc2nnc(N3CCCC3)nn12 1772597071 DNPCZOSPJSZSGV-UHFFFAOYSA-N 301.741 1.835 0 1 DDAF O=C1c2[nH]ccc(=O)c2C(=O)[C@@H]2N=CC=C(c3ccccc3)[C@H]12 1857562767 ASTJNXAQOJPGPM-DZGCQCFKSA-N 304.305 1.907 0 1 DDAF CCOC(=O)[C@@H]1C(=O)c2cccc(OC)c2[C@@H]2COC(=O)N12 1630937 UWYGEPYCQZYPEY-CABZTGNLSA-N 305.286 1.317 0 1 DDAF COC(=O)c1cc(=O)nc2sc(-c3ccc(F)cc3)nn12 3030667 MLIOWTPANVMCHW-UHFFFAOYSA-N 305.290 1.744 0 3 DDAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@@]1[C@@]3(O)[C@@H]2CCCO 2356356007 XTOTXDAATMTCJJ-DIFHOCNFSA-N 313.397 1.932 0 1 DDAF CCOC(=O)c1c(S(=O)(=O)N2CCCC2)c(C)n(C)c1C 7002717 ZGEKCPMWNGGRIQ-UHFFFAOYSA-N 314.407 1.603 0 3 DDAF Cn1c(-c2ccco2)nn([C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c1=S 101070745 JFYUOYIRFCTBPK-INNHCVQGSA-N 307.331 1.466 0 1 DDAF CCCCC[C@H](O)C[C@H](O)C[C@@H](O)C[C@@H]1CC(O)=CC(=O)O1 100406274 XOTCWFFUEOGCNT-RMRHIDDWSA-N 316.394 1.577 0 1 DDAF biogenic,in-vitro CC(C)c1c(Sc2ccccc2)n(OCCO)c(=O)[nH]c1=O 103176897 SHQHWAIRYHVURF-UHFFFAOYSA-N 322.386 1.232 0 1 DDAF CCn1c(=N)c2c(=O)n(CC)c(=S)n3c2n(c1=S)CC3 27728245 VGYGXNJMTLETLC-UHFFFAOYSA-N 309.420 1.398 0 1 DDAF CCC=CC(C(=O)O)=C(C)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O 2356543670 QSLNGRRENQSFEN-GVXVVHGQSA-N 311.334 1.117 0 1 DDAF O=C([C@@H](O)[C@@H](O)C=Cc1ccc2c(c1)OCO2)N1CCCCC1 2356758759 GFAFRFYCGGHOIB-BBRMVZONSA-N 319.357 1.163 0 1 DDAF COC(=O)C1=CC=C[C@@H]2Nc3c(cccc3C(=O)OC)N[C@H]12 2356796300 NCGXMHGXUXJPHH-WCQYABFASA-N 300.314 1.717 0 1 DDAF O=C(NCC1=C(N2CCCC2)COC1=O)Oc1ccccc1 36388866 ZUKMABFKYXCWSE-UHFFFAOYSA-N 302.330 1.682 0 3 DDAF C=C(C(=O)O)[C@@H]1CC[C@]2(O)C=C(OC(C)=O)C(=O)[C@H](C)[C@@]2(C)C1 13337615 OPVRWRIAGYQACN-VBZUEUGKSA-N 322.357 1.831 0 1 DDAF biogenic CCOC(=O)[C@]12C(=O)OCC=C1CO[C@@H]2c1ccccc1F 71341398 NDXDNTGFQFEPJN-CJNGLKHVSA-N 306.289 1.930 0 1 DDAF COC(=O)[C@H](CO)NC(=O)c1cnc2c(C)cccc2c1Cl 40862318 XLQPDKNEGKEOBR-NSHDSACASA-N 322.748 1.460 0 1 DDAF COc1cc(OC)c2c(=O)cc(CN3CCN(C)CC3)oc2c1 95577183 DHDNBIYEOXCWPZ-UHFFFAOYSA-N 318.373 1.558 0 1 DDAF O=C(Nc1cccnc1)[C@H]1C[C@H]2OCC[C@H]2N(CC2CC2)C1 96057750 RWLVFDQCBGDWEJ-NUEKZKHPSA-N 301.390 1.910 0 1 DDAF CCCCNS(=O)(=O)c1ccc2nc(C[C@@H](C)O)[nH]c2c1 586893825 WURNFDUQGBHXNZ-SNVBAGLBSA-N 311.407 1.565 0 1 DDAF CCn1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)n1 587652869 LTOGLZXXBKYKHI-UHFFFAOYSA-N 302.721 1.955 0 1 DDAF NC(=O)Nc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1 587243772 QFXRQMBBQLOBAV-UHFFFAOYSA-N 302.319 1.505 0 1 DDAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C(N)=O 587862113 FBRXZHKFOZYAFI-UHFFFAOYSA-N 313.235 1.703 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cccc(O)c2[nH]1 587205183 ZEQQROSQYHWAPR-SNVBAGLBSA-N 304.350 1.347 0 1 DDAF COC(=O)[C@@H](C(C)=O)[C@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962895792 IQSFPJDCEZDHIV-WOSRLPQWSA-N 323.320 1.018 0 1 DDAF CCOC(=O)[C@@]1(CC(=O)CC)NCCc2nc3ccccn3c21 962984524 DKECAESSVSFHGG-KRWDZBQOSA-N 315.373 1.608 0 1 DDAF OCc1nccc(N2CCN(c3nc4ccccc4o3)CC2)n1 13472148 IWFROZPQZTWYAB-UHFFFAOYSA-N 311.345 1.437 0 1 DDAF C[C@@H]1CCc2c(nc3ncnn3c2N2C[C@@H](C)O[C@H](C)C2)C1 4411413 JGXWJZGRCQFLOC-IJLUTSLNSA-N 301.394 1.863 0 3 DDAF COc1ccc([C@H]2OC(=O)C[C@H]2C(=O)NC(C)C)cc1OC 6945555 VPZFTKWFNZLXDA-IAQYHMDHSA-N 307.346 1.833 0 1 DDAF COC(=O)N[C@@H](/C=C/c1ccco1)[C@@]1(C(=O)OC)CCCC1=O 7992301 NFLYEPJFTCENAY-OSTNNTLRSA-N 321.329 1.930 0 1 DDAF CNC(=O)N(C)[C@@H]1c2ccccc2S(=O)(=O)c2ncccc21 28015530 ZOBDSUNINWOZSM-CYBMUJFWSA-N 317.370 1.588 0 1 DDAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@@]4(CCN3[C@@H]1O)[C@H](O)C2 2356436093 AFIBEINBHPDMJZ-YKEWJTQOSA-N 314.429 1.922 0 1 DDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2cccs2)[C@H]1O 2356437126 HTRIDOAMTCLHMW-QMIVOQANSA-N 321.402 1.069 0 1 DDAF COc1cc([C@H](O)CCCCCC[C@H](C)O)oc(=O)c1CO 2356632593 PBHUUYOELXANAU-WCQYABFASA-N 314.378 1.896 0 1 DDAF C[C@H]1C[C@@H](C)C[C@@H]2[C@H](O)[C@H](O)[C@@H](C)[C@](O)(C=CC=CC(=O)O)[C@H]12 2356761169 NAXMPIYZDKZMMN-GWWIXDKGSA-N 324.417 1.584 0 1 DDAF Cc1ccc(-c2nc(C(=O)N[C@@H](C(N)=O)C(C)C)co2)cc1 82070121 UKACJUSYYVAZIB-CYBMUJFWSA-N 301.346 1.890 0 1 DDAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccnc(N)c2[nH]1 587224528 JRNIBKXOZGVFIM-SNVBAGLBSA-N 311.345 1.624 0 1 DDAF CCOc1ccccc1OCc1nc2c(O)nc(O)nc2[nH]1 587781423 UZOIUTPFLVJHTM-UHFFFAOYSA-N 302.290 1.742 0 1 DDAF O=C(CCc1nc2cccnc2n1CCO)Nc1ccccc1 1857540594 SIJMVIZWCISYIK-UHFFFAOYSA-N 310.357 1.995 0 1 DDAF COCC(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1 4238060 ZCWNNVQIQBXLQU-UHFFFAOYSA-N 323.462 1.994 0 1 DDAF CNC(=O)N1C(=O)C[C@@H]2[C@@H]1CC[C@H]2C(=O)OCc1ccccc1 27441512 YNJCCURWGSJJBW-RDBSUJKOSA-N 316.357 1.696 0 1 DDAF CC(=O)O[C@@H]1OC(=O)[C@](OC(=O)c2ccccc2)(C(C)=O)[C@@H]1C 27767906 KTWKBWYNAFCIFU-OYBNVQJLSA-N 320.297 1.253 0 1 DDAF CC1=C[C@]2(C)O[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@H]2N=C1 28523113 UQCHPDGGNVMHGD-KRXQYRFLSA-N 310.353 1.728 0 1 DDAF CCNC(=O)[C@]1(C)CCCN1C(=O)c1ccc(N(C)C)cc1 61929316 CCFAVBIPADZOTD-KRWDZBQOSA-N 303.406 1.883 0 3 DDAF CC(=O)N1CCC[C@@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1 118760930 IEYUFXZBABQSID-SNVBAGLBSA-N 302.338 1.090 0 1 DDAF O=P(O)(O)O[C@H](c1ccc(Cl)cc1)P(=O)(O)O 29220362 LKLHIABPLQOMMV-ZETCQYMHSA-N 302.543 1.626 0 1 DDAF CN1CCN(c2nc3cc(N4CCOCC4)ccc3s2)CC1 61920910 YJIMSANGSKBXBF-UHFFFAOYSA-N 318.446 1.885 0 3 DDAF CC(=O)NC[C@H]1CC(c2cc(F)c(-n3ccnc3)c(F)c2)=NO1 26823114 VFZPFOGIXYGSAS-LLVKDONJSA-N 320.299 1.780 0 1 DDAF C[C@H](NS(C)(=O)=O)c1onc(-c2cccnc2)c1C(=O)O 2356543146 HPUVNIIUXXNQOL-ZETCQYMHSA-N 311.319 1.045 0 1 DDAF N/C(N=O)=C1\N=C(N2CCCCC2)N=C(N2CCCCC2)N1 61862935 VUBOLZWPDDQELN-UHFFFAOYSA-N 305.386 1.125 0 3 DDAF CC1=CCN(C)C=C1CCC(=O)NCCCC[C@@H](N)C(=O)O 2356817702 DMRTZUCBANZKQU-CQSZACIVSA-N 309.410 1.241 0 1 DDAF COC(=O)c1c(O)c2ncsc2n(-c2ccccc2)c1=O 35010297 SYKWTEZBKDDBDX-UHFFFAOYSA-N 302.311 1.939 0 1 DDAF Cc1nc(CN)cc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)n1 71928205 XALXKCLBJWKJFQ-OLZOCXBDSA-N 311.389 1.029 0 1 DDAF CO[C@@H]1O[C@H](C)CC(=O)[C@@H]1OC(=O)c1c(C)cc(O)cc1O 14618633 SCIDNYISLWFEKY-ZBVHDKTDSA-N 310.302 1.282 0 1 DDAF biogenic COc1cc(O)cc2c1C(=O)[C@H](O)[C@H](c1ccc(O)cc1)O2 14728234 WECLSYISBIFCMA-HOTGVXAUSA-N 302.282 1.784 0 1 DDAF biogenic C[C@]12C[C@@H](O)[C@H]3[C@@H](CC(=O)[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 238738501 NTOBPMDDIHKXFP-WZJVMIHXSA-N 322.445 1.901 0 1 DDAF CC(C)OC(=O)c1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12 377602837 WNDIDYSCZWXEJF-UHFFFAOYSA-O 307.717 1.949 0 1 DDAF O=C([C@H]1C[C@H]2OCC[C@@H]2N(Cc2ccoc2)C1)N1CCCCO1 299843736 XFVRKDLQJYGKCI-HRCADAONSA-N 320.389 1.813 0 1 DDAF CC1(C)O[C@H]2O[C@@H]3CO[C@@H](c4cccc(C=O)c4)O[C@@H]3[C@H]2O1 653866674 BVBMCHXOBQTCPF-XLWJZTARSA-N 306.314 1.790 0 1 DDAF CCOC(=O)[C@H](F)[C@@H]1CCCc2nc3nc(O)nc(O)c3cc21 587368726 WBWBAERFQSOQCK-RDDDGLTNSA-N 321.308 1.757 0 1 DDAF COC(=O)c1ccnc2[nH]c(-c3cnc([C@@H](C)O)s3)nc12 587022056 NJXWEPCZMDVQDS-ZCFIWIBFSA-N 304.331 1.921 0 1 DDAF CC1=C([C@]2(C)NCCc3cc(C)c(F)cc32)C(=O)N[C@@]1(C)O 962096463 YCJXBAYBZORVSD-SJORKVTESA-N 304.365 1.650 0 1 DDAF O=C1C=CC[C@H]2O[C@@H](COC(=O)Cc3ccccc3)C[C@H]2O1 5922634 FRZQHJPRRUOPGN-RBSFLKMASA-N 302.326 1.802 0 1 DDAF CC(=O)O[C@H]1CC(C)=C2C=C[C@@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 15059550 SYTRJRUSWMMZLV-ALONTLHVSA-N 306.358 1.753 0 1 DDAF endogenous,in-man Cc1nc(=O)[nH]c([C@H](O)c2ccoc2)c1C(=O)OC1CCCC1 169719544 NXGAKVQQDJMRFT-CQSZACIVSA-N 318.329 1.852 0 1 DDAF CN1C[C@@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O 1857609749 XRGIYTXHLNRAGY-LBPRGKRZSA-N 311.385 1.796 0 1 DDAF COc1ccc(-c2ccccc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857636879 XGSPCUJKZYRPKJ-TVFCKZIOSA-N 316.353 1.516 0 1 DDAF COc1ccc2c(c1)=C/C(=C1\N=NN(c3ccccc3)N1)C(=O)N=2 100531541 QEOACRGVPFUYID-PEZBUJJGSA-N 319.324 1.239 0 3 DDAF CN1CCN(CC(=O)[C@](O)(c2ccccc2)C2CCC2)CC1 22940291 ONUOSNVRINVAGR-SFHVURJKSA-N 302.418 1.491 0 1 DDAF CCCSC[C@H]1CN(Cc2c[nH]c3c2N=CN[C@@H]3N)C[C@@H]1O 28465725 HHTAGMPJXNIAEC-XUJVJEKNSA-N 323.466 1.171 0 1 DDAF C[C@@H]1O[C@@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)CC[C@H]3O 35456280 WGMNUJNCGZFZPD-JVUFJMBOSA-N 306.314 1.879 0 1 DDAF in-vitro COc1c([C@@H]2CCCN2C(=O)c2ccc(=O)[nH]c2)c(C)nn1C 72234247 RVQWNCYTXKEMRS-LBPRGKRZSA-N 316.361 1.403 0 1 DDAF Cc1cccc(NC(=O)c2c(N)[n+](=O)c3ccccc3n2O)c1 73404146 ISDUUVZPVHEOMG-UHFFFAOYSA-O 311.321 1.936 0 1 DDAF CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@]2(O)[C@@H]2OC(=O)[C@H](C)[C@H]12 13338270 QFIKHFIONONHSR-WKLFNWNHSA-N 320.341 1.076 0 1 DDAF biogenic Cc1cc(C)n2nc(/C=C/c3nc(N(C)C4CC4)nn3C)nc2n1 210646566 MAAGBPSZQCUZPB-BQYQJAHWSA-N 324.392 1.639 0 1 DDAF CCc1nc(C)c2c([S@](C)=O)nc3ccc(OC)nc3n12 49109899 CONCXQYRMKATOR-OAQYLSRUSA-N 304.375 1.894 0 1 DDAF N[C@H](CNC(=O)c1cc2c(-c3ccccc3)cccc2[nH]1)C(=O)O 43061567 FMVXWOBMRQUXHQ-CQSZACIVSA-N 323.352 1.977 0 1 DDAF CC(C)[C@H](CO)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82082006 RZJHVVZBTABFOU-NSHDSACASA-N 318.329 1.817 0 1 DDAF CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H]1[C@H](O)[C@@H](O)[C@@H]3C[C@H]1C3(C)C)C2 238785481 NLDRTHCIVHPBQA-GJMPBPTFSA-N 323.433 1.169 0 1 DDAF Nc1nc(N2CCNCC2)c2ccn(Cc3ccccc3)c2n1 95597297 JGAIGKSTYRMIPG-UHFFFAOYSA-N 308.389 1.471 0 1 DDAF O=C1NCCOCc2cnnn2CC[C@@H]1Cc1ccc(F)cc1 95664276 JOWBCXDIHKZINT-CYBMUJFWSA-N 318.352 1.313 0 1 DDAF CCNC[C@H]1C[C@@H]1CNCCCCNC[C@H]1C[C@H]1CNCC 299810808 KHXVWBSQJUHBHS-XMTFNYHQSA-N 310.530 1.437 0 1 DDAF COC1=COC(C(=O)O)=C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587413518 RLSHJCHWASIGHD-MRXNPFEDSA-N 317.297 1.768 0 1 DDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(CO)cc2[nH]1 586962335 QHQIUVHELOMHOI-SSDOTTSWSA-N 317.374 1.986 0 1 DDAF CC1=C(c2ccc3nc(C[C@H](C)N(C)C)[nH]c3c2)NNC(=O)C1 587191921 PIZNCKKKAZJXAS-NSHDSACASA-N 313.405 1.811 0 1 DDAF CS(=O)(=O)c1nc(-c2ccc(O)nc2)cc(C(F)(F)F)n1 1772573779 KVRHVNXXSLPRDR-UHFFFAOYSA-N 319.264 1.667 0 1 DDAF CCOC(=O)c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1C 14956526 AJCURTAPAFRXSR-UHFFFAOYSA-N 323.374 1.313 0 1 DDAF NC[C@@H]1O[C@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@@H]1O 2356299931 IUANGIGCOCCRHK-DZKIICNBSA-N 304.346 1.457 0 1 DDAF C[C@H](c1ccncc1)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@H]3C1=O 101776162 IZTDDJXWSQKAAY-APOSDKBFSA-N 300.314 1.009 0 1 DDAF OCC[C@H]1CN(Cc2ccon2)CCN1Cc1ccccc1 22932965 PCLJRUFFIAQPFH-KRWDZBQOSA-N 301.390 1.743 0 3 DDAF O=Cc1ccc(C(=O)OCCc2c[nH]c(=S)[nH]c2=O)cc1 28090423 KTYNFRBUJPXLJJ-UHFFFAOYSA-N 304.327 1.644 0 1 DDAF OCC[C@@H]1CN(Cc2ccon2)CCN1Cc1ccccc1 22932963 PCLJRUFFIAQPFH-QGZVFWFLSA-N 301.390 1.743 0 3 DDAF OCCN(CCO)CC(O)(c1ccccc1)c1ccccc1 26007915 CKSDTWKQOZLXJS-UHFFFAOYSA-N 301.386 1.209 0 1 DDAF CN(C)c1ccc(C(=O)NN2C(=O)N[C@]3(CC3(C)C)C2=O)cc1 66258341 OMZATOIKFUEHPD-MRXNPFEDSA-N 316.361 1.118 0 1 DDAF CCNC[C@H]1C[C@@H]1CNC[C@@H]1C[C@@H]1CNC[C@@H]1C[C@@H]1CNCC 27524071 FJEMESVNWZJFIN-HMSXXHTOSA-N 322.541 1.293 0 1 DDAF CO[C@@H]1CN2Cc3cc4c(cc3[C@@]13C=C[C@@H](O)C[C@H]23)OCO4 2356605690 NZLBLCHTMKHMMV-GLZXHMCRSA-N 301.342 1.187 0 1 DDAF C[C@@]12NC(=N)N[C@@]13CCCN3C(=O)c1[nH]cc(Br)c12 2356805424 ZSSGIESARVEGPU-NWDGAFQWSA-N 324.182 1.066 0 1 DDAF COC(=O)[C@@]12C[C@H]3CN(Cc4c1[nH]c1ccccc41)[C@@H]2CC3=O 31904640 VSWKBHWHEOFEFT-WQFPPAFTSA-N 310.353 1.756 0 1 DDAF CNC(=O)[C@@H](c1csnn1)[S@](=O)c1cc(C)ccc1C 40584725 ACGVICRZACIKJJ-ODXCJYRJSA-N 309.416 1.750 0 1 DDAF O=C(O)C[C@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1 95675447 BUQXSKBONOCLOA-FRRDWIJNSA-N 308.334 1.191 0 1 DDAF Fc1ccc([C@@]2(Cn3cncn3)Cn3ccnc3O2)c(F)c1 299855252 AUMHQTPTLDEJFB-AWEZNQCLSA-N 303.272 1.741 0 1 DDAF Cc1ccc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2n1 586930067 OBLLMMZQRRQEHY-UHFFFAOYSA-N 316.386 1.699 0 1 DDAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1cnn(C)c1 587651754 YHHRPSBAGCNXFO-UHFFFAOYSA-N 317.370 1.844 0 1 DDAF Cn1cc(-c2cc3nccnc3c(OC[C@H]3CCCNC3)n2)cn1 203746992 NYXQIXYXIOVJPB-LBPRGKRZSA-N 324.388 1.804 0 1 DDAF C[C@@H]1CC(=O)N(CCSCc2ccc(CN(C)C)o2)C1=O 1772584144 QVWUPYIHRXPINQ-LLVKDONJSA-N 310.419 1.969 0 1 DDAF Cc1cccc(N2CCN(c3cc(C)nc4nnnn34)C[C@H]2C)c1 13147353 YTYSUZDZMUFJDW-CQSZACIVSA-N 323.404 1.851 0 3 DDAF O=C(O[C@H]1COc2cc(O)cc(O)c2C1)c1cc(O)cc(O)c1 13438125 CGAOLQONBNOSQD-GFCCVEGCSA-N 318.281 1.670 0 1 DDAF C=C(C(=O)O)[C@@H]1C[C@H](OC(C)=O)[C@]2(C)CCC(=O)[C@](C)(O)[C@H]2C1 15108711 JQCFMOSZEMVADL-RFLUGMABSA-N 324.373 1.705 0 1 DDAF biogenic N#CN1C[C@H]2CCN(C(=O)c3cn(-c4ccccc4)cn3)[C@H]2C1 1857575518 NUXIWBUQKROULG-CJNGLKHVSA-N 307.357 1.500 0 1 DDAF Cc1ccnc(N2CCC[C@@H](C(=O)Nc3nnc(C)s3)C2)n1 1358163 UBHGBBOFTVCCFF-LLVKDONJSA-N 318.406 1.800 0 3 DDAF F[C@H]1CN(C2CCOCC2)C[C@@H]1OCc1nc2cccnc2[nH]1 2356324954 MFAOPZRIHQSVBY-JSGCOSHPSA-N 320.368 1.676 0 1 DDAF COC(=O)c1cccn1S(=O)(=O)c1cc(N)ccc1Cl 6482726 LVZACSJDWUBPCK-UHFFFAOYSA-N 314.750 1.747 0 1 DDAF OC[C@H]1CC[C@H](n2cnc3c(OCC(F)(F)F)ncnc32)O1 27302466 ACDJWXCXVVJKHV-HTQZYQBOSA-N 318.255 1.437 0 1 DDAF Nc1ncnc2c(CN3C[C@H](c4ccccc4)[C@@H](O)C3)c[nH]c12 64573985 GSOJNQITDWICDY-KGLIPLIRSA-N 309.373 1.500 0 1 DDAF C[C@H](CO)NC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1 61921817 CQQSHQYFXTWQRV-MRVPVSSYSA-N 322.752 1.426 0 3 DDAF CC[C@@](O)(C(=O)O[C@H]1CCN2CC=C(CO)[C@H]12)c1ccccc1 29321303 OPPDIFZZBCFSSI-JZXOWHBKSA-N 317.385 1.203 0 1 DDAF CO[C@@H]1CC=C([C@@H]2CO[C@@H]3CC(O)=CC[C@@H]3C2)[C@H](O)[C@H]1OC 2356840274 MPOHTNLNNCOZFP-GXFWZKBTSA-N 310.390 1.964 0 1 DDAF O=C(NC[C@@H]1CC2CCN1CC2)c1ccc2c(c1)OCCO2 84709314 KUCWHBWZTVOASA-AWEZNQCLSA-N 302.374 1.672 0 1 DDAF COc1ccc(-n2cc([C@@]3(O)CN4CCC3CC4)nn2)cc1 143433617 XVODNGQNVGAENA-MRXNPFEDSA-N 300.362 1.189 0 1 DDAF O=C(O)[C@H](O)[C@H](O)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586888214 JEWIKQKIAAPQDF-JGVFFNPUSA-N 324.642 1.714 0 1 DDAF COC(=O)c1cc2nc(-c3cnc([C@@H](C)O)s3)[nH]c2cn1 587021927 MIKYXSRBQHCCAD-ZCFIWIBFSA-N 304.331 1.921 0 1 DDAF CCN1CC[C@@]2(CC1=O)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435676 ICGWMNZBEUUOLF-PXAZEXFGSA-N 301.342 1.824 0 1 DDAF CCOC(=O)[C@H]1Cc2cc3c(O)nc(O)nc3nc2C[C@@H]1C 587559777 NVLRNRSOVHCBOF-CBAPKCEASA-N 303.318 1.350 0 1 DDAF CCS(=O)(=O)NCCCc1nc2cnc3ccccc3c2[nH]1 586944345 SSQPYNFCLLEICU-UHFFFAOYSA-N 318.402 1.983 0 1 DDAF Cc1c(C(=O)O)sc2c1C(=O)N/C(=C\N1CCOCC1)N2 958054809 ALAXCVZIVKSKTO-SOFGYWHQSA-N 309.347 1.041 0 1 DDAF Cc1cc(=O)oc2cc(NC(=O)CCCNCCO)ccc12 1772573432 IBJXBULIPDGEQB-UHFFFAOYSA-N 304.346 1.402 0 1 DDAF CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(C)cc1C2=O 13605998 CJSQTPOQHMQYBV-UHFFFAOYSA-N 315.350 1.732 0 1 DDAF COc1cccc2c3c(c(=O)n(C)c12)[C@@H](O)[C@@H](O)C(C)(C)O3 15216884 GQGXEILPTLCMFO-TZMCWYRMSA-N 305.330 1.112 0 1 DDAF endogenous,in-man C/C=C/C=C/C(=O)OCC(=O)NCc1ccc(O)c(OC)c1 1857756952 RSKJUEVNOMHZRR-VNKDHWASSA-N 305.330 1.693 0 1 DDAF CC(C)CN[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(C2CC2)n1 2356288477 FBEAGBDLZTWLPJ-HZMVEIRTSA-N 319.449 1.500 0 1 DDAF O=C(O)c1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)c1 101055339 ISABKYQVAFBZOM-PNZRWIHMSA-N 301.298 1.846 0 1 DDAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)nc3)o2)cn1 27547235 ZGRQUWOFHZWLLN-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF CC(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H]2OC(=O)[C@](O)(CO)[C@H]21 2356636286 BORYDTIXUDWCMC-AESZEHBQSA-N 324.373 1.260 0 1 DDAF N=c1[nH]cc(C=CCNC(=O)c2ccc(Br)[nH]2)[nH]1 2356813013 CCFHOOQUGPDCKQ-UHFFFAOYSA-N 310.155 1.356 0 1 DDAF Cn1cc(CCC(=O)N2CCc3cccc4c3[C@@H]2CNC4=O)cn1 45340146 SBMIMFRSDNEULS-HNNXBMFYSA-N 324.384 1.222 0 1 DDAF CCOC(=O)c1sc(N)c(C(=O)N2N=C(O)CC2=O)c1C 40408950 NPIIFQIFMVWIDS-UHFFFAOYSA-N 311.319 1.059 0 1 DDAF CN(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C(C)(C)C)C2(C)C 45365807 ZCNCKHAAOYENHC-UHFFFAOYSA-N 321.425 1.533 0 1 DDAF OCCO[C@@H]1C[C@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21 84615647 RCXBHMAWDMJIAT-CHWFTXMASA-N 308.769 1.828 0 1 DDAF COc1cc2c(C(=O)O)c(C)oc2cc1OS(=O)(=O)O 42922109 RRFCXURJRIULEB-UHFFFAOYSA-N 302.260 1.630 0 1 DDAF COc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1 84757115 RZQVMYVIRNCVDY-UHFFFAOYSA-N 316.382 1.736 0 1 DDAF in-vitro CCn1c(=O)n(CC)c2cc(C(=O)c3cnn(C)c3O)ccc21 299870955 XHBKEQCLHHXDSQ-UHFFFAOYSA-N 314.345 1.513 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccnc(Cl)c2[nH]1 587202033 ASEIVKUTAZKRNW-SECBINFHSA-N 323.784 1.690 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2cc(Br)cc(F)c2[nH]1 586889621 LDVHZDCPUSKBPU-LURJTMIESA-N 317.114 1.843 0 1 DDAF Cc1cc2c(cc1F)[C@]1(CCC[C@@H]3[C@@H](C(=O)O)NC[C@H]31)NCC2 962094496 SXEPEUCZNYPQKG-QUCGAITQSA-N 318.392 1.948 0 1 DDAF C[C@@]12CCC[C@H]1[C@@H]1C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(CO)[C@H]1CC2 1772573634 CJBVCRHFXVRNFQ-QWQVMCIESA-N 324.461 1.838 0 1 DDAF CN1C(=O)c2cccnc2N(S(C)(=O)=O)c2ncccc21 5852329 YUBPWSHKRGSCJA-UHFFFAOYSA-N 304.331 1.164 0 1 DDAF O=C(NC1CCCC1)[C@H]1[C@@H](C(=O)N2CCOCC2)[C@@H]2C=C[C@H]1C2 12706391 ONHUITOWOIOJSB-XNISGKROSA-N 318.417 1.342 0 1 DDAF COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)ccc1O 14643592 JWYULKXTGMJKKM-JKSUJKDBSA-N 318.281 1.489 0 1 DDAF endogenous,in-man O=C(Nc1ccc2n[nH]cc2c1)c1cccc(Cn2cnnn2)c1 1857600000 SDLWNIVHJKQNQK-UHFFFAOYSA-N 319.328 1.850 0 1 DDAF Cc1ccnc(N2CCC[C@H](C(=O)Nc3nnc(C)s3)C2)n1 1358166 UBHGBBOFTVCCFF-NSHDSACASA-N 318.406 1.800 0 3 DDAF COc1ccc(-n2c(=O)c(C)nc3cnc(N(C)C)nc32)cc1 4238255 AFBWSKCWGDPKFR-UHFFFAOYSA-N 311.345 1.559 0 1 DDAF CC1=NS(=O)(=O)c2cnccc2N1N1[C@@H]2CCC[C@@H]1CC2 100992835 RTFHIGIVIHLOCT-VXGBXAGGSA-N 306.391 1.941 0 1 DDAF CCCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 100886048 TXVLZZURLLFWIE-AYMQEEERSA-N 305.374 1.664 0 1 DDAF S=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(c2ncccn2)CC1 101576140 FSRZQVBKGFMZNG-MGPQQGTHSA-N 317.462 1.662 0 1 DDAF CC(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1 26506343 KNDWYECFZQFVFG-UHFFFAOYSA-N 300.361 1.505 0 1 DDAF Cc1cc(C)n(C2CN(c3nccc(-c4ncnn4C)n3)C2)n1 23144941 XTGLWUYKSLUCGH-UHFFFAOYSA-N 310.365 1.147 0 1 DDAF CCC(=O)NC[C@@H]1O[C@@H](Cc2cc(C(C)(C)C)on2)CC[C@@H]1O 2356756392 BBZFHMKSMOAVOB-RDBSUJKOSA-N 324.421 1.949 0 1 DDAF COc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)[C@H](O)[C@@H]2O 14643136 GTCSLCFHBRXPGV-MGPQQGTHSA-N 304.298 1.634 0 1 DDAF biogenic CC(C)S(=O)(=O)N(C)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149047011 KIZMTMNSBFWIPJ-LLVKDONJSA-N 323.422 1.207 0 1 DDAF CC(C)CN(C)C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C 618012950 JHQVQBLAUSHQND-XEZPLFJOSA-N 318.421 1.309 0 1 DDAF CCCCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 299853114 FYTBVLIGDQBFNW-HNNXBMFYSA-N 302.422 1.851 0 1 DDAF CC(C)(C)OC(=O)NC[C@@H]1Cc2nc3nc(O)nc(O)c3cc21 587553979 IHXXQGXYGHIRCK-ZETCQYMHSA-N 318.333 1.600 0 1 DDAF CCOc1cc(-c2cccc(F)c2)nn1C(=S)NCC(N)=O 587872949 UEEVDFAHLCMZFM-UHFFFAOYSA-N 322.365 1.296 0 1 DDAF Cn1nc(C(F)(F)F)cc1-c1ccc2c(O)nc(O)nc2n1 587368217 KDLTVMHHLCCCNB-UHFFFAOYSA-N 311.223 1.855 0 1 DDAF CCOCCOCc1nc2nc(Br)c[nH]c-2n1 587778833 QVAMESJDYDPMLS-UHFFFAOYSA-N 301.144 1.620 0 1 DDAF COC[C@@]1(c2ccnn2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587432909 SNDZLOILWXGKAF-SJKOYZFVSA-N 314.341 1.718 0 1 DDAF CC1(C)O[C@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@H](O)[C@H]2O1 2178317125 CACLOSMSGAAUIF-PYWVHAPBSA-N 320.341 1.480 0 1 DDAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(O)cc(O)c1 211370023 SWKDUUVWLVHAEN-GFCCVEGCSA-N 308.359 1.454 0 1 DDAF Cc1ccc2ncc(C[C@](F)(C(=O)O)P(=O)(O)O)n2c1 1772657865 MNBBUITVCZMOQL-LLVKDONJSA-N 302.198 1.113 0 1 DDAF CC(C)/C=C/C(=O)N=c1ccn([C@H]2CC[C@H](O)[C@@H](C)O2)c(O)n1 1857571220 WMSKAIGBYYFTAD-GTLJEZTKSA-N 321.377 1.287 0 1 DDAF COCCNC(=O)COc1cc(C)nc2ccc(OC)cc12 1857755618 RKHDFSURQOQQCS-UHFFFAOYSA-N 304.346 1.693 0 1 DDAF CCCCC[C@H](O)C[C@H](O)C[C@@H](O)C[C@H]1CC(O)=CC(=O)O1 2356331104 XOTCWFFUEOGCNT-XPCVCDNBSA-N 316.394 1.577 0 1 DDAF C[C@H]1C[C@]2(CCC(=O)N3[C@H]([C@H]4C[C@@H](C)C(=O)O4)CC[C@H]32)OC1=O 2356729732 FKKHBZKSDBNCSU-FSQUWJDZSA-N 321.373 1.413 0 1 DDAF CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 39024307 OTYYXGRJXJFTCD-KGLIPLIRSA-N 323.824 1.685 0 1 DDAF in-vivo CCCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O 72170761 RXIWSUIHCRJILT-AWEZNQCLSA-N 302.330 1.843 0 1 DDAF CCCc1cc(N2CC[C@@H](N)C2)nc2sc(C(N)=O)c(N)c12 45301295 BKBLUMRHFSUZKV-SECBINFHSA-N 319.434 1.467 0 1 DDAF O=c1cc(N2CCOCC2)nc(NCc2ccccc2Cl)[nH]1 95572025 LEPSNHYRNMTWMZ-UHFFFAOYSA-N 320.780 1.872 0 1 DDAF CN(C)C(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 253640263 KCJKRDUKFUVPDP-KLHDSHLOSA-N 316.401 1.783 0 1 DDAF Cc1ccc(-c2nnnn2C)cc1S(=O)(=O)NC1CCCC1 473114661 OIBOKXCSEWGEPI-UHFFFAOYSA-N 321.406 1.406 0 1 DDAF C[C@H]1c2nc3nc(O)nc(O)c3cc2C[C@H](C(=O)O)C1(C)C 587561147 OILCOBCEQCFINT-IMTBSYHQSA-N 303.318 1.823 0 1 DDAF O=C(O)Cc1cccc(Cn2cnc3c2NC=NC[C@H]3O)c1 13807534 HEPOTXIVMPVHAR-GFCCVEGCSA-N 300.318 1.046 0 1 DDAF COc1cc(O)c2c(=O)cc(C)oc2c1[C@@H]1C[C@@H](OC)C(=O)O1 1857567360 DHBFFEWSTQJNAJ-NWDGAFQWSA-N 320.297 1.819 0 1 DDAF CC(C)CN1C[C@@H]2C[C@H](C(=O)NCc3cccnc3)[C@H](C1)O2 1857601805 CEFQRSJFTNYCGW-JYJNAYRXSA-N 303.406 1.443 0 1 DDAF O=c1cc(N2CCNCC2)nc2sc(-c3ccccc3)nn12 8732745 HAJRGFFGTYPRHW-UHFFFAOYSA-N 313.386 1.228 0 1 DDAF CC(=O)SCCC(=O)N1C(=O)[C@@H]2CCCC[C@H]2[C@@H]1C(=O)O 58538012 XUUYKNAQJDUCSK-CKYFFXLPSA-N 313.375 1.285 0 1 DDAF Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCOCC2)n1 64502327 IBSXLFOFZRSWEZ-UHFFFAOYSA-N 311.349 1.021 0 1 DDAF in-vitro COC(=O)C=C(C)CC[C@H](O)[C@]1(C)CC[C@@H](C(C)(C)O)O1 2356429824 IZPIBHVMQCCCQH-XEZPLFJOSA-N 300.395 1.955 0 1 DDAF CNC(=O)[C@H](c1ccccc1F)N1CCC[C@@H]1C(=O)N1CCC1 2356480748 OYGSGWMPOAETEI-CABCVRRESA-N 319.380 1.310 0 1 DDAF CCOC(=O)C1=CNc2ccc(OC)cc2[C]1NC[C@@H](C)O 2356804414 DRJQCYREDAAGDM-SNVBAGLBSA-N 305.354 1.418 0 1 DDAF CN1CC[C@]23C=C[C@H](O)C[C@]12OCc1cc2c(cc13)OCO2 34548470 RVGHIJPVZJBFEH-AFAVFJNCSA-N 301.342 1.536 0 1 DDAF CCCn1c(=O)c(NCC2CC2)c2n(c1=O)C[C@@H](C(C)C)N2 82206434 MTVCZLVXXZVGBZ-LBPRGKRZSA-N 306.410 1.692 0 1 DDAF O=C1NCCC(=O)c2c1[nH]c(Br)c2Br 84733129 WTCVOITUVXJFLR-UHFFFAOYSA-N 321.956 1.856 0 1 DDAF Cc1cnc(N2C[C@H](C)O[C@@H](C)C2)nc1N[C@@H]1CCSC1=O 299882954 QOXZUXWVLJBSKC-SDDRHHMPSA-N 322.434 1.843 0 1 DDAF Cc1c(C(=O)CN2CCCCC2)[n+](=O)c2ccccc2n1O 653819657 LRIHEPMLNOKFFO-UHFFFAOYSA-N 302.354 1.770 0 1 DDAF CC(=O)NC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571847 MSHLFCHNNLRWRM-HUUCEWRRSA-N 313.309 1.859 0 1 DDAF CC1(C)OC(=O)C(c2nc3cc(Br)cnc3[nH]2)=C1N 587255319 LITQNCZGFQSJAF-UHFFFAOYSA-N 323.150 1.726 0 1 DDAF NCCOCCOCCc1nc2cc(Cl)nc(Cl)c2[nH]1 587245642 BUUKODUQXGCTBR-UHFFFAOYSA-N 319.192 1.799 0 1 DDAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2c(O)nc(O)nc2[nH]1 587163609 NARFRAVDGJGBBS-JTQLQIEISA-N 303.297 1.554 0 1 DDAF C[C@H]1C(=O)OC=C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962934167 VHTBXHVIKGFITR-GTNSWQLSSA-N 300.358 1.436 0 1 DDAF O=C1c2c([nH]ccc2=O)C(=O)[C@@H]2C(c3ccccc3)=CC=N[C@H]12 1857562768 ASTJNXAQOJPGPM-HIFRSBDPSA-N 304.305 1.907 0 1 DDAF CC(=O)N1CCC(c2nc3ccc(F)c(C(N)=O)c3[nH]2)CC1 1857603186 LQIIJMSTHYPJHA-UHFFFAOYSA-N 304.325 1.527 0 1 DDAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(Cc1ccco1)CC2 1857649568 JSGSJQMIVFZKRT-UHFFFAOYSA-N 301.394 1.674 0 1 DDAF O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NC[C@H]1CCCO1 201525 XJVIAUHKKWGTLQ-SNVBAGLBSA-N 302.330 1.704 0 1 DDAF CN1C(=O)[C@H](O)[C@H](c2ccccc2)[C@]1(O)[C@@H](O)c1ccccc1 2356329862 ALITVAWGEMGHBI-DFGXFYAUSA-N 313.353 1.025 0 1 DDAF CCN1CCN(Cc2ccccc2Cl)C[C@@H]1C1=NCCN1 55799506 BFXJWYJNXIBEGJ-OAHLLOKOSA-N 306.841 1.848 0 1 DDAF COc1cc2c(cc1Cl)[C@]1(CC(O)=NC1=O)C(=O)N(C)C2=O 26186557 CTVNPTUNEPCCHM-AWEZNQCLSA-N 322.704 1.085 0 1 DDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCC(C)(C)C)n1 2356650725 PQPFKWUBUJPAQN-ZJIFWQFVSA-N 307.438 1.321 0 1 DDAF O=C1c2c(O)cc(O)cc2O[C@@H](c2cc(O)cc(O)c2)[C@@H]1O 14643765 SRHDEHLQIMAWNV-CABCVRRESA-N 304.254 1.186 0 1 DDAF biogenic COc1cc([C@@H](O)[C@@H](CO)c2ccc(O)c(OC)c2)ccc1O 13378085 DFUOJBWSSSODTR-YVEFUNNKSA-N 320.341 1.925 0 1 DDAF biogenic,in-vitro CC(C)(C)c1cc(Cn2nnc3c(N)nc(C4CC4)nc32)n[nH]1 84712129 TXWSWEXDBVALFR-UHFFFAOYSA-N 312.381 1.750 0 1 DDAF C[C@]1(C(=O)NC2CC2)OC(=O)[C@@H](CCc2ccccc2)C1=O 49720415 NJPBXKCFSLRHGB-GUYCJALGSA-N 301.342 1.399 0 1 DDAF CNc1ncccc1C(=O)N[C@H](c1ccccn1)C1CC(O)C1 230604378 RZGFEJDFIWPTGE-QOZQQMKHSA-N 312.373 1.760 0 1 DDAF NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 95675687 PNFPPQXPTKVRON-MCIONIFRSA-N 311.357 1.205 0 1 DDAF O=C(NCC[C@H](CC(=O)C(=O)O)C(=O)O)OCc1ccccc1 95595419 ZUYKDYDSVJQYRJ-LLVKDONJSA-N 323.301 1.048 0 1 DDAF CCOC(=O)[C@H]1C[C@H](C)Cc2cc3c(O)nc(O)nc3nc21 587560039 UVEBFOQWLZONJY-APPZFPTMSA-N 303.318 1.665 0 1 DDAF CCc1c(CC(=O)N[C@@H]2CCOC2=O)[nH]c2cc(F)ccc12 587636061 YRLUZNFXZUNJSG-GFCCVEGCSA-N 304.321 1.844 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(CCC[C@@H]1S(C)(=O)=O)[C@@H](C2)C3=O 587448667 LFEDJMXHFTXJPB-RBOXIYTFSA-N 322.382 1.779 0 1 DDAF COc1cc2c3c(c1)O[C@H](c1cnc(O)nc1O)[C@@H](C2)C3=O 587436134 LZLNGRJECILZCA-SDBXPKJASA-N 300.270 1.385 0 1 DDAF S=C1NN[C@H]([C@@H]2NCCc3cccc(-c4ccccc4)c32)N1 962661892 LACGPGJEAZVVKC-HZPDHXFCSA-N 310.426 1.849 0 1 DDAF O=C1CNC(=O)[C@@H]1C(=O)Nc1ccc(C2CCCCC2)cc1 169727322 FRDRSWJHXPFDHQ-OAHLLOKOSA-N 300.358 1.988 0 1 DDAF OB1OCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21 1857745683 NGTSDQJHZLWEBY-UHFFFAOYSA-N 302.139 1.852 0 1 DDAF CC[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O 213570 MUZDMIWGSZQLNO-FZMZJTMJSA-N 310.419 1.288 0 1 DDAF CNC(=O)[C@H](C1CC1)N1CCC[C@H]1C(=O)N1CCCCCC1 2356315844 NCNRZPMAZDBYIF-GJZGRUSLSA-N 307.438 1.378 0 1 DDAF O=C1NC[C@@H]2O[C@@H](Cc3cc(-c4ccccn4)on3)CC[C@@H]2O1 2356369312 QIBGHFLXQLZAQT-ZLDLUXBVSA-N 315.329 1.935 0 1 DDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3cccs3)[C@H]2O)c1 2356338726 CGHHLUMIPQUQSM-QMIVOQANSA-N 321.402 1.069 0 1 DDAF CC(C)NC(=O)N1CC2(CCN(C(=O)c3ccco3)CC2)C1 3955700 UZDOBCBBIPFXGU-UHFFFAOYSA-N 305.378 1.936 0 1 DDAF CCCNC(=O)[C@@H]1CSC2(CCN(C)CC2)N1C(=O)CC 6943513 JOFQZPWBQUAMTE-LBPRGKRZSA-N 313.467 1.289 0 1 DDAF O=C(C1CC1)N1CCN2C(=O)N(Cc3ccc(F)cc3)C[C@@H]2C1 2356287503 KTHNAPIHQQAXQZ-HNNXBMFYSA-N 317.364 1.684 0 1 DDAF CCO/C(O)=C1\C(CC)=N[C@]2(O)c3ccccc3C(=O)[C@]12O 103521561 IUWNTGBFEDHZRV-VSFMZDRDSA-N 303.314 1.430 0 1 DDAF O=c1c2ccccc2ccn1C[C@]1(O)C[C@H]2NCCC[C@@H]2O1 26576152 CDWCPJMXYFNMJW-VYDXJSESSA-N 300.358 1.231 0 1 DDAF CC(=O)O[C@@H]1C=C(C)C[C@@H](O)C2=C(CO)C(=O)O[C@@H]2C=C(C)C1 2356483773 XHKCOBKECLRESI-BPLDGKMQSA-N 322.357 1.180 0 1 DDAF CC(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H]2OC(=O)[C@@](O)(CO)[C@H]21 2356636289 BORYDTIXUDWCMC-WBTNSWJXSA-N 324.373 1.260 0 1 DDAF COC(=O)C1(C(=O)OC)Cc2conc2[C@@H]1c1ccccc1 35035602 GGRYKQDIIYWLII-LBPRGKRZSA-N 301.298 1.695 0 1 DDAF CCCn1c(=O)c(NC(C)=O)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205959 MLBZIRIICDZRBC-GHMZBOCLSA-N 306.366 1.288 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CCCS(=O)(=O)C1)[C@@H](C2)C3=O 587454176 WOTZDVAQUDACIA-NHYWBVRUSA-N 308.355 1.390 0 1 DDAF CN(C)S(=O)(=O)c1cccc2nc([C@@H](N)C(C)(C)C)[nH]c12 587258429 BYBCPHIBQAYARL-GFCCVEGCSA-N 310.423 1.859 0 1 DDAF Cc1ccnc2c1CCN[C@@]2(C(=O)O)c1c[nH]c2ncccc12 963067355 JPKVGKMJLVMLFS-KRWDZBQOSA-N 308.341 1.740 0 1 DDAF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)n1n[n+]([O-])c2ccccc21 141682531 OCMUQKNWDSZVQL-JXMROGBWSA-N 310.269 1.932 0 1 DDAF O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1 13763540 YKGAMBUQTCOIAL-UHFFFAOYSA-N 316.338 1.844 0 1 DDAF C[C@H](C(=O)Nc1cccnc1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169308151 FUFFUWWYBZPBKF-BLUODKFWSA-N 311.341 1.216 0 1 DDAF COc1cccc([C@H]2c3c(n[nH]c3C)N=C3COC(=O)[C@@H]32)c1O 1857593467 WMWZBUAXLKVXCY-STQMWFEESA-N 313.313 1.823 0 1 DDAF O[C@@]1(c2ccc3c(c2)OCCO3)c2ccccc2C2=NCCN21 13491075 MGJPPQVRSBEOEX-SFHVURJKSA-N 308.337 1.727 0 1 DDAF O=C1C[C@H](c2cccc(Cl)c2)C(=O)N1CN1CCOCC1 103155029 PKMHZXHFWQSXOL-CYBMUJFWSA-N 308.765 1.472 0 1 DDAF CCOP(=O)(CC/C=C/Cn1ccc(=O)[nH]c1=O)OCC 66112701 DNFZXLUWBVRNDH-AATRIKPKSA-N 316.294 1.749 0 1 DDAF CC(C)NC[C@@H](O)COc1ccc(OCCn2cncn2)cc1 27560293 WNSSWCMBFLKPOP-CQSZACIVSA-N 320.393 1.095 0 1 DDAF C[C@H](CO)[C@H]1CC[C@](CC(=O)c2cc(O)ccc2O)(C(=O)O)O1 2356755549 VOBDLFOMWLMXRY-BIZFCNDTSA-N 324.329 1.301 0 1 DDAF O=C1[C@@H]2CCCN2C(=O)N1CCCCNCCc1ccco1 73197689 IYLIHDQFGZLQGQ-AWEZNQCLSA-N 305.378 1.619 0 1 DDAF C[C@H]1CCC(=O)CCC(=O)c2c(O)cc(O)cc2CC(=O)O1 13412730 MFGVWPFVDDUSLL-VIFPVBQESA-N 306.314 1.898 0 1 DDAF biogenic CN1CCC(OC[C@H](O)CN2CCc3ccccc3C2)CC1 219742171 ZWSICPZTHSYFKJ-QGZVFWFLSA-N 304.434 1.516 0 1 DDAF CC1=NN(C(=O)c2nn(-c3ccc(Cl)cc3)cc2O)C(=O)C1 49126094 YYLAODGMINXHOC-UHFFFAOYSA-N 318.720 1.980 0 1 DDAF O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)C12C3C4C5C3C1C5C42 96283284 IJOQJBXKSJXBOB-AYUCBYPJSA-N 319.408 1.344 0 1 DDAF CC(C)N1CCO[C@H]2CN(C(=O)c3ccc(N(C)C)cc3)C[C@H]21 96248688 FGHUUBZBMFKVNL-SJORKVTESA-N 317.433 1.686 0 1 DDAF Cc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3C[C@H]2CCOC2)cs1 299842099 DAPCYYAOVCZVKH-VHDGCEQUSA-N 321.446 1.663 0 1 DDAF CN1CCO[C@H]2CN(C(=O)COc3cccc(Cl)c3)C[C@@H]2C1 299842203 LMEFHTNQABPARS-WFASDCNBSA-N 324.808 1.508 0 1 DDAF O=C(Cc1ccccc1)NCCc1nc2ccc(CO)cc2[nH]1 587228198 IQHGXGIXTVDBPZ-UHFFFAOYSA-N 309.369 1.957 0 1 DDAF CCNC(=O)CCc1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587231126 SJQWBDCIINCIBF-UHFFFAOYSA-N 315.421 1.383 0 1 DDAF Cc1nccc2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc12 586929642 GQBPLSYJNIKOPL-UHFFFAOYSA-N 316.386 1.699 0 1 DDAF O=C(NCc1nc2cccc(C(=O)O)c2[nH]1)c1cscn1 587027893 IYRBWWQJADCOOO-UHFFFAOYSA-N 302.315 1.648 0 1 DDAF CCOC(=O)[C@H]1CCOCC[C@]12NCCc1ccc(O)cc12 963329656 QIFLMTWMRHQWGZ-PBHICJAKSA-N 305.374 1.723 0 1 DDAF C[C@@H]1C(=O)OC=C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962934165 VHTBXHVIKGFITR-DIFFPNOSSA-N 300.358 1.436 0 1 DDAF COc1ccc(/C=C/C(=O)N2CCC=CC2=O)cc1NC(C)=O 1857651436 GVDRFFYLSPSUPL-VQHVLOKHSA-N 314.341 1.982 0 1 DDAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(N)=O 222046 KHWZZRKECVSOOQ-LLVKDONJSA-N 304.799 1.518 0 1 DDAF CCOC(=O)N1CCC(N2C(=O)c3ccccc3[C@H]2O)CC1 4991913 IIDKTDCUVBNOFI-CQSZACIVSA-N 304.346 1.754 0 1 DDAF NC(=O)C1CCN(c2cc(-c3ccccc3)nc3nncn23)CC1 6743030 VPIILUQWPVWMLD-UHFFFAOYSA-N 322.372 1.493 0 1 DDAF COc1ccc([C@@H]2Oc3cc(O)ccc3[C@H](O)[C@@H]2O)cc1O 2356490831 XBIKFPANRUBZAZ-JYJNAYRXSA-N 304.298 1.634 0 1 DDAF COC[C@]1(O)CC[C@H](C(C)C)[C@@H]2C=C(C(=O)O)COC(=O)[C@@H]21 2356719723 GDHHKCMRHUSLJA-OQMKEHIESA-N 312.362 1.230 0 1 DDAF CCOC(=O)C1=CNc2ccc(OC)cc2[C]1NC[C@H](C)O 2356804413 DRJQCYREDAAGDM-JTQLQIEISA-N 305.354 1.418 0 1 DDAF NC(=O)C[S@](=O)C[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1 36271517 HTNCAQKKLWFUAC-LOOLNKMNSA-N 314.838 1.267 0 1 DDAF COc1ccc2c(c1)OC[C@@H]1Oc3cc(O)ccc3C(=O)[C@]21O 15258047 CLKLDTHVJNABQP-RDJZCZTQSA-N 314.293 1.625 0 1 DDAF biogenic COC(=O)c1cc(C(N)=O)nc2cc(N(C)C)cc(Cl)c12 73197682 ZLOXJKUGIKAPSK-UHFFFAOYSA-N 307.737 1.840 0 1 DDAF C[C@@H]1O[C@@]2([C@@H](C)[C@H](O)[C@@H]1C)[C@H](C)[C@@H]1OC(=O)[C@@]2(C)C(=O)[C@H]1C 238747725 CVPVGRDVSAJUQS-FJFNNBEXSA-N 310.390 1.564 0 1 DDAF COc1ccccc1Nc1nc(NCCO)nc(N2CCC2)n1 14968054 XOSQDTKJROFJAM-UHFFFAOYSA-N 316.365 1.238 0 1 DDAF CCN1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@@H]2OC(=O)c1ccc(O)cc1 2356331336 WPIJENYIZPUWRG-IGQOVBAYSA-N 305.330 1.485 0 1 DDAF CC[C@@H](C)NC(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O 3894643 MUZDMIWGSZQLNO-BXUZGUMPSA-N 310.419 1.288 0 1 DDAF CC(C)(C)[C@@]12C[C@H]3OC(=O)[C@@]4(CCC[C@@]34[C@]13COC(=O)C3=O)O2 103106303 JOJLOVALPMDZLL-QLNKUFCHSA-N 320.341 1.152 0 1 DDAF CN1C(=O)[C@H]2C[C@@H](CN2C(=O)c2cnccn2)Oc2ccccc21 2356566943 ZYRWFKZWVRABKB-SMDDNHRTSA-N 324.340 1.115 0 1 DDAF CC(C)C[C@H](N)C(=O)N[C@H](C1CCCCC1)P(=O)(O)O 26290805 USKDACYAQRPCIN-AAEUAGOBSA-N 306.343 1.560 0 1 DDAF CC=C1CN2[C@H]3C[C@@]45c6cccc(O)c6N(C)[C@@H]4[C@H]2C[C@H]1[C@H]3[C@@H]5O 2356782920 KNDQTTHAEJUPJU-FHJCAFIWSA-N 324.424 1.862 0 1 DDAF Cc1ccccc1SC1CCN(C(=O)[C@H]2CNC(=O)N2)CC1 77554794 MVTCSAGIMCPXKE-CYBMUJFWSA-N 319.430 1.760 0 1 DDAF CN(C)C(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C 194848249 KCJKRDUKFUVPDP-CAOSSQGBSA-N 316.401 1.783 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)c2coc(C)c2[C@H]2OC(=O)[C@H](C)[C@@H]21 45097256 KOUVNGDGNNAPQW-OFPSTYBVSA-N 308.330 1.981 0 1 DDAF in-man Cn1ccc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)n1 145179196 KFCSHAIHPNJEHP-UHFFFAOYSA-N 313.365 1.963 0 1 DDAF CC(=O)N(Cc1ncc(C)o1)[C@@H]1CCN(Cc2cc(C)on2)C1 95402363 CPSSMIZWNLOTKY-OAHLLOKOSA-N 318.377 1.902 0 1 DDAF CC(C)CNc1cc(NCCNc2ccnc(N)n2)ncn1 96906132 UROJMCFHZJYHCP-UHFFFAOYSA-N 302.386 1.441 0 1 DDAF NC(=O)c1c(NC(O)=C2N=NN=N2)cccc1N1CCOCC1 377811139 AEKDWXDHMFRASA-UHFFFAOYSA-N 317.309 1.552 0 1 DDAF Nc1ncc(-c2cccc(CO)c2)nc1C(=O)NC1CCCC1 473102924 LSNPCMAMQQSKPY-UHFFFAOYSA-N 312.373 1.891 0 1 DDAF CN(C)S(=O)(=O)c1cccc2[nH]c(/C=C/C=C/C(=O)O)nc12 587967534 IANDQERBQFRLEP-BQYBEJQRSA-N 321.358 1.467 0 1 DDAF O=C1CSC[C@H](c2nc3cc(-n4cccn4)c(F)cc3[nH]2)N1 587042846 HTNOFFDSIHLHRR-LLVKDONJSA-N 317.349 1.792 0 1 DDAF COC(=O)c1ccnc2[nH]c(-c3cc(N)cc(C(=O)O)c3)nc12 587251245 DHELGUYQKAGZBD-UHFFFAOYSA-N 312.285 1.692 0 1 DDAF O=S(=O)(/C=C\c1nc2c(O)nc(O)nc2[nH]1)c1ccccc1 586924090 GVQTZVHVZVCOSP-SREVYHEPSA-N 318.314 1.209 0 1 DDAF CCOC(=O)[C@H]1CNCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587401551 SGZGIZJLPXGVIQ-PXAZEXFGSA-N 318.373 1.454 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]1S(C)(=O)=O)O2 587411247 YSRVMRDFYQIUKR-ZFWWWQNUSA-N 309.387 1.878 0 1 DDAF Nc1cc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2cn1 586923963 BXLDRDCBEXKUOA-SREVYHEPSA-N 300.343 1.985 0 1 DDAF COc1cccc2cc3c(nc12)[C@H](c1c[nH]nc1C(=O)O)NCC3 963072279 YHDHHIXQQQQVAO-HNNXBMFYSA-N 324.340 1.900 0 1 DDAF COc1cccc(C)c1NCc1cnc2nc(N)nc(N)c2n1 5892741 CPKKFZVGXIITLW-UHFFFAOYSA-N 311.349 1.513 0 1 DDAF COc1cc(O)c2c(c1)O[C@]1(C)[C@H](O)[C@H](C)C[C@@H](O)[C@H]1C2=O 14609811 PIJNYABFKNAKHE-KAKZAAQBSA-N 308.330 1.112 0 1 DDAF biogenic CC(=O)O[C@H]1C=C[C@@](C)(O)[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]12C 169672614 SOMPCSONEFNXPT-ZQKYNBJVSA-N 308.374 1.833 0 1 DDAF COC(=O)[C@@H]1CC[C@H]([C@@H](C)CO)[C@@]12Oc1ccc(O)cc1C2=O 2356334260 CJKHTLRUBMTPPH-BEEHHAIOSA-N 320.341 1.534 0 1 DDAF CO[C@@]12CC[C@@](C)(C=C3OC(=O)C(CO)=C3[C@@H](O)C[C@H]1C)O2 2356402917 VDFYFLJYQRIOKN-UKYNSIFLSA-N 310.346 1.029 0 1 DDAF CCN1C(=O)OC[C@@H]1Cc1cn(Cc2ccccc2)c[n+]1C 28759345 XXBQVDXGUJKPRI-INIZCTEOSA-N 300.382 1.744 0 1 DDAF CC(=O)Nc1ccc(CNC[C@@H]2Cn3ccnc3CO2)cc1 2356301534 BBISTKVFTRNGQH-OAHLLOKOSA-N 300.362 1.530 0 1 DDAF CC(=O)O[C@@H]1C[C@H](C)[C@@H]2COC(=O)[C@]3(C)CC(C)(C)[C@H]1[C@]23O 2356528885 MBHVNAKPTPFWNG-PEQOCPGOSA-N 310.390 1.914 0 1 DDAF CC(=O)NC[C@H]1CC(c2ccc(-n3ccnc3)c(F)c2)=NO1 26816536 IYWWWCMDXUNCPF-GFCCVEGCSA-N 302.309 1.641 0 1 DDAF CS(=O)(=O)c1ccc(-c2ccc3c(N)nc(N)nc3c2)cc1 72118178 NNGNWTVCPVJZTD-UHFFFAOYSA-N 314.370 1.865 0 1 DDAF O=C(O)c1cc2[nH]c3ccc(Br)cc3c(=O)n2n1 89454992 JYWGHPUAUZMGFS-UHFFFAOYSA-N 308.091 1.637 0 1 DDAF Nc1nc(C2CC2)nc2c1nnn2Cc1ccc2c(c1)CCO2 84690234 AVFBPEQFYFCOSS-UHFFFAOYSA-N 308.345 1.664 0 1 DDAF O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)OC2=O 142925957 PGBRLTJLKQAASK-UHFFFAOYSA-N 311.249 1.948 0 1 DDAF COc1cc(O)cc2c1C(=O)O[C@@H](C[C@H]1CC[C@H](O)[C@H](C)O1)C2 96086043 WGJKMUHOVVKNEQ-VKKKGTNTSA-N 322.357 1.801 0 1 DDAF in-vitro N[C@H](C(=O)OCc1ccccc1)[C@@H]1CC(Br)=NO1 299830791 OVHTXWLTHQRUBU-ONGXEEELSA-N 313.151 1.554 0 1 DDAF O=S(=O)(/C=C/c1nc2c(O)ncnc2[nH]1)c1ccccc1 586923927 ALUHCYNILAFKCX-VOTSOKGWSA-N 302.315 1.503 0 1 DDAF COC(=O)[C@H]1Cc2nc3cccc4c3c(c2[C@H]1C(=O)OC)CC4 587213762 KZRPPFFLFLTJKY-ZBEGNZNMSA-N 311.337 1.935 0 1 DDAF C[C@H]1NC(=O)NC(=O)[C@H]1CCC(=O)N1CCc2ccccc21 208344785 DMUSCMJOUXXFRU-PWSUYJOCSA-N 301.346 1.200 0 1 DDAF O=C(O)C[C@H]1CCC(=O)[C@@H]1CC=CCCOS(=O)(=O)O 2356388651 MLUJBNROAVANKK-NXEZZACHSA-N 306.336 1.212 0 1 DDAF CCCCC[C@H](O)C=C[C@H]1[C@H](CCC(=O)O)[C@H](O)C[C@H]1O 2356742043 NPXVWXIFJJRRLX-BTFPBAQTSA-N 300.395 1.707 0 1 DDAF CC(=O)NCCCC[C@H](C(=O)O)N(C)C(=O)OC(C)(C)C 2356848433 PEROQJNPNBTRFG-LLVKDONJSA-N 302.371 1.613 0 1 DDAF COc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1 61947375 HPRFQHGWMAWFQS-UHFFFAOYSA-N 303.343 1.864 0 3 DDAF O=c1[nH]c(-c2ccccc2OCC2CC2)ncc1-c1nnn[nH]1 39291398 XWPXWCKFSQPZAL-UHFFFAOYSA-N 310.317 1.406 0 1 DDAF COc1cc2cc3c(c(O)c2c(O)c1C)C(=O)[C@@H](O)[C@@](C)(O)C3 6069014 RVEOIPPMGXLRSX-SJORKVTESA-N 318.325 1.419 0 1 DDAF biogenic CCOC(=O)c1c(N2CCN(C)CC2)[nH]c2ccc(O)cc12 38236967 QEJDONCQOJUPNQ-UHFFFAOYSA-N 303.362 1.802 0 1 DDAF CCOC(=O)C1=NCN2c3ccc(CC)cc3C(=O)N(C)C[C@@H]12 40846968 RYODDIOYGKHDCF-AWEZNQCLSA-N 315.373 1.485 0 1 DDAF Cc1ccc(C2=NN(CN3CCN(C)CC3)C(=O)CC2)cc1 49803300 LQCXKKDUMRFTGS-UHFFFAOYSA-N 300.406 1.526 0 1 DDAF COc1cc(OC)c2c(c1)[C@H](O)[C@H]1C[C@](C)(O)OC[C@@H]1C2=O 49807518 PTYCCMDOLVCXFB-KFYUAXIPSA-N 308.330 1.295 0 1 DDAF COc1cc2c(cc1OC[C@@H](O)CNC(C)C)CO[C@@H](C)C2=O 96908398 BKUMAHXJWHPFFA-AAEUAGOBSA-N 323.389 1.534 0 1 DDAF O=C(O)[C@H]1C(c2nc3cc(Cl)c(Cl)nc3[nH]2)[C@@H]1C(=O)O 587970840 NMKLVXBEQRLHSV-WDSKDSINSA-N 316.100 1.764 0 1 DDAF C[C@H](c1nc2ccc(-n3cnnn3)cc2[nH]1)n1cc(Cl)cn1 587082601 SYJXPSCEGTUHJL-MRVPVSSYSA-N 314.740 1.998 0 1 DDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@@H](O)CO 587607065 HCVVELCAWAWSMN-YNZJMPHRSA-N 302.282 1.076 0 1 DDAF O=S1(=O)CC2=C(c3cccc(Br)c3)NO[C@H]2C1 957936815 BFOBYQHDIILUSF-JTQLQIEISA-N 316.176 1.492 0 1 DDAF C[C@H]1CCc2nn(CC(=O)NCCN3CCCC[C@@H]3C)cc2C1 5148600 NXDWOZOSVJJQCF-GJZGRUSLSA-N 318.465 1.999 0 3 DDAF CCCCN1CC[C@H]2C=CC[C@@H](C(=O)N3CCOCC3)[C@H]2C1=O 12478646 KIZADJQKOVHVOZ-OAGGEKHMSA-N 320.433 1.686 0 3 DDAF C[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H]2CCCN2C1=O 13704273 BBBADAQSTKYQGG-OUZSTLHWSA-N 309.362 1.296 0 1 DDAF Cc1cccc2[nH]c(C(=O)NC[C@@H](c3ccco3)N(C)C)c[n+]12 200887812 MJOAVVPPKTZAAV-AWEZNQCLSA-O 313.381 1.688 0 1 DDAF O=C1C[C@@H](n2nnnc2-c2ccccc2Cl)[C@@H]2CO[C@H]1O2 1075084 ZILWLYWWNDPPOD-CDMKHQONSA-N 306.709 1.249 0 1 DDAF C[C@H]1CCCCN1C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 4515142 QTWJOAVWJMHMML-GDZNZVCISA-N 321.421 1.888 0 1 DDAF O=C1c2cc(F)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2 115180628 WLINCFBAKQHMPZ-OAHLLOKOSA-N 314.364 1.725 0 1 DDAF CN1CCN(C(=O)Cn2cccc2C(=O)c2ccccc2)CC1 20414864 GIAIWRZKNIVNHI-UHFFFAOYSA-N 311.385 1.493 0 1 DDAF CNC(=O)C[C@@H]1C(=O)N(c2ccc(OC)cc2)C[C@H]1CSC 72135055 OSYSPULOSICWNG-FZMZJTMJSA-N 322.430 1.773 0 1 DDAF COc1cc(O)c2c(c1)O[C@H](c1cccc(O)c1O)[C@H](O)C2=O 14643237 RHBKEYQQVBAYMA-HZPDHXFCSA-N 318.281 1.489 0 1 DDAF biogenic CC(=O)O[C@H]1C[C@](C)(O)c2coc(C)c2[C@H]2OC(=O)[C@H](C)[C@H]12 45097253 KOUVNGDGNNAPQW-CIHOBZEKSA-N 308.330 1.981 0 1 DDAF in-man CCc1nc(C(=O)NCC(=O)OC[C@@H]2CCCN2C)cs1 82072329 XRRWHQCONMRVDH-JTQLQIEISA-N 311.407 1.073 0 1 DDAF COC(=O)C1=C(C(=O)OC)[C@]23C[C@H]4CC[C@@]2(C(=O)[C@@H]1O3)C4(C)C 195424247 NEDQAWRPFLOHDN-ODPPNNQTSA-N 320.341 1.176 0 1 DDAF CN1CCO[C@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1 299842612 VKWWPXVECTVGHP-NEPJUHHUSA-N 316.448 1.089 0 1 DDAF O=C(O)COc1ccc(-n2nc3ccc(Cl)cc3[n+]2[O-])cc1 653758626 FERPNVKTJHDXQC-UHFFFAOYSA-N 319.704 1.776 0 1 DDAF CC(C)Oc1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1 586929281 CUDQTVOZABGOSS-UHFFFAOYSA-N 320.374 1.993 0 1 DDAF COc1ccc([C@@H](O)[C@H](C)c2nc3c(O)ncnc3[nH]2)cc1 587935767 JCMRHZBPFUKFFZ-UFBFGSQYSA-N 300.318 1.904 0 1 DDAF COc1cncc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586967046 RXPIHUJRIWRWDH-UHFFFAOYSA-N 305.319 1.460 0 1 DDAF N=c1[nH]cc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)nc-2[nH]1 587040535 HXHVYWVKGQHONG-NWDGAFQWSA-N 312.402 1.663 0 1 DDAF CCn1ncc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1F 963513114 YJYMJLLNGBEIMT-FZMZJTMJSA-N 319.336 1.744 0 1 DDAF Cc1ccnc2c1CCN[C@]2(C)c1cnc2sccn2c1=O 963073673 XNECJVVDMLSBAN-MRXNPFEDSA-N 312.398 1.869 0 1 DDAF N=C(N)c1ccc(NCC(=O)NCCCCCCC(=O)O)cc1 13764907 JUALDJYGGONIGC-UHFFFAOYSA-N 320.393 1.534 0 1 DDAF COC(=O)c1cnc2c(c1)[nH]c(=O)n2-c1ccc2c(c1)OCO2 169320879 CFVLKAFYTPDWGI-UHFFFAOYSA-N 313.269 1.229 0 1 DDAF Cc1c([C@@H](O)CN2CCC(C(N)=O)CC2)c2ccccc2n1C 520105 GJVDYXXRRVDGED-INIZCTEOSA-N 315.417 1.717 0 3 DDAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2C2=CC(=O)N3CCCC[C@H]1[C@]23O 2356409702 QCTJLSXIDUEPQZ-NHTXLERGSA-N 305.374 1.461 0 1 DDAF COc1cc(O)c2c(c1O)[C@H](OC)[C@@H]1C[C@](C)(O)OC[C@@H]1C2=O 2356383948 GNMIZFQDJYXQMB-GCVVRSHASA-N 324.329 1.351 0 1 DDAF CCOC(=O)C1=C2C(=O)Oc3ccccc3[C@@H]2N(C)C(=O)C1 28883057 YQUCNCKNGPDWCY-AWEZNQCLSA-N 301.298 1.369 0 1 DDAF NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)O)c[nH]1)C(=O)N2 28708309 TUJPTADWUUEJPE-WZUFQYTHSA-N 312.285 1.696 0 1 DDAF CC(C)NC[C@@H](O)COc1ccc(OCCn2ccnc2)cc1 27558841 HMGFXYKUKPTNFP-OAHLLOKOSA-N 319.405 1.700 0 1 DDAF CCC=CC(C(=O)O)=C(C)[C@@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O 2356543672 QSLNGRRENQSFEN-NTZNESFSSA-N 311.334 1.117 0 1 DDAF COc1cccc2c1[C@](O)(C(=O)O)[C@@H]1[C@H]2CCC[C@@]1(C)C(=O)O 2356609119 OPKCDCNQUXOATL-YIGQUWKSSA-N 320.341 1.956 0 1 DDAF COc1ccc2sc(NC(=O)CN3CCNCC3)nc2c1 73165917 KFMQAJIFPFJXRV-UHFFFAOYSA-N 306.391 1.149 0 1 DDAF Cc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)OCCN)co2)cc1 82070637 IXHYQPGXOFKEDM-LLVKDONJSA-N 317.345 1.270 0 1 DDAF CC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=C/[N+](=O)[O-])O[C@@H]1OC(C)(C)O[C@@H]21 195489027 PDOCTJUENKPCLN-YNTSCPGCSA-N 301.295 1.173 0 1 DDAF O=C(Nc1cnccn1)[C@H]1COC[C@H]2CN(C3CCC3)C[C@H]21 299843732 XEUDUWOPBRXSQR-BNOWGMLFSA-N 302.378 1.162 0 1 DDAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4CNC(=O)C[C@@H]4C1)[C@@H](C2)C3=O 587439732 MURANGJEXAOUSB-ICVPUUMASA-N 313.353 1.728 0 1 DDAF O=C(O)CNCCNCc1nc2c(Cl)c(Cl)cnc2[nH]1 587229305 VCRQLZOADXZEQL-UHFFFAOYSA-N 318.164 1.029 0 1 DDAF CN1C(=O)/C(=C\c2ccc3c(O)nc(O)nc3n2)c2ccccc21 587559327 XVWZXZRVQIQRQR-WQLSENKSSA-N 320.308 1.953 0 1 DDAF C[C@H](NC(=O)Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1 587369004 CAVFIOYJGKDXIQ-JTQLQIEISA-N 324.340 1.856 0 1 DDAF COc1ncnc(N)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587389609 LTGLRYDWHFEILT-LLVKDONJSA-N 300.318 1.665 0 1 DDAF COc1ccc([C@]2(O)COc3cc(O)ccc3C2=O)c(O)c1 14758817 KZBMBIHZXUQFOR-MRXNPFEDSA-N 302.282 1.569 0 1 DDAF endogenous,in-man NS(=O)(=O)c1cc2cc(CNCCCCO)sc2s1 2001472 UFAPYXFGDBPBCD-UHFFFAOYSA-N 320.461 1.472 0 1 DDAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@@]4(CCN3[C@H]1O)[C@H](O)C2 2356436092 AFIBEINBHPDMJZ-XMTDONSBSA-N 314.429 1.922 0 1 DDAF CCOCCCNC(=O)Cn1sc2nc(C)cc(C)c2c1=O 6804651 QHJSQCVJZHPWTP-UHFFFAOYSA-N 323.418 1.618 0 1 DDAF CC(=O)O[C@@H]1C[C@@H](O)C(C)=CCC2=C(CO)C(=O)O[C@@H]2C=C1C 2356495513 UNANNKAWBHGWLX-BZUAXINKSA-N 322.357 1.180 0 1 DDAF CCC(=O)OC(C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12)=C(C)C 2356676170 NMRSHEVQVPUILM-OUCADQQQSA-N 311.378 1.232 0 1 DDAF COc1cc2cc3c(c(O)c2c(O)c1C)C(=O)[C@@H](O)[C@](C)(O)C3 6069016 RVEOIPPMGXLRSX-IAGOWNOFSA-N 318.325 1.419 0 1 DDAF biogenic CC(=O)Nc1cccc(Nc2nc(N)n(-c3ccccn3)n2)c1 72127794 AOLQSKKQHIKRMB-UHFFFAOYSA-N 309.333 1.947 0 1 DDAF COc1ccc([C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2O)cc1 14758884 IIQJLBKXWGKSKE-CZUORRHYSA-N 302.282 1.784 0 1 DDAF biogenic,in-vitro COCCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O 40785937 DXXOLEGNWBIWSI-VMPITWQZSA-N 304.172 1.586 0 1 DDAF CN1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCC1 95893478 NLVRTHJOCWKCNF-YESZJQIVSA-N 300.402 1.982 0 1 DDAF COC(=O)[C@@H]1c2ccccc2-c2nc3nc(O)nc(O)c3cc21 587559924 PISXLUUCOVBUEB-LLVKDONJSA-N 309.281 1.721 0 1 DDAF O=C1CSC[C@@H](c2nc3cncc(Br)c3[nH]2)N1 587044218 SAGUTLIJUQGCKK-ZETCQYMHSA-N 313.180 1.625 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cnnc(O)c2[nH]1 587232326 WTDPVPHVCASBQT-NXEZZACHSA-N 319.365 1.095 0 1 DDAF CN1CCc2cn(C)nc2[C@H]1c1cn(Cc2ccccc2)nn1 963955941 TZCCVCQWURRWSR-QGZVFWFLSA-N 308.389 1.637 0 1 DDAF O=C1NC(=O)C(c2ccc(O)c([N+](=O)[O-])c2)=C1c1ccccc1 140525960 PWZWHCDOYSVJMU-UHFFFAOYSA-N 310.265 1.868 0 1 DDAF NC(=O)c1c(F)ccc(O[C@@H](CO)COc2ccccc2)c1F 1772648269 AOZGTUCNMLFSPY-NSHDSACASA-N 323.295 1.882 0 1 DDAF Cc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1O 14974586 UBBCAAXVXOVGLY-UHFFFAOYSA-N 304.741 1.828 0 1 DDAF O=C(OCc1cn(Cc2ccccc2F)nn1)N1CCOCC1 203463040 IUDXQAHMYJMFPP-UHFFFAOYSA-N 320.324 1.434 0 3 DDAF COc1ccc(N=c2[nH]c(=NCCO)[nH]cc2F)cc1Cl 1857547416 QKNPDVHIBTZQME-UHFFFAOYSA-N 312.732 1.269 0 1 DDAF CCCCOC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(CCCC)C(=O)[C@@H]13)O2 2145845 PVOCUWNFIPNMEB-ZJOBFFGXSA-N 307.390 1.912 0 1 DDAF COc1cc(C=O)c([C@@H]2[C@H](O)CC=C3CCN(C)[C@@H]32)cc1OC 2356448375 BPLYDGFDIPPTEO-OLMNPRSZSA-N 317.385 1.995 0 1 DDAF Nc1c(C(=O)NC2CC2)nnc2c(-c3ncccn3)cccc12 66252462 SDWDFHCCPWBEKB-UHFFFAOYSA-N 306.329 1.561 0 1 DDAF CCC(=O)N1CCC[C@@H](C(=O)N=c2[nH]c3ccccc3[nH]2)CC1 61927061 ZYAIQAWNPCWTON-GFCCVEGCSA-N 314.389 1.962 0 3 DDAF CC(=O)NC=CSC1=C(C(=O)O)N2C(=O)[C@H](C(C)C)[C@H]2C1 2356471229 LMCMRDZMDLAQJY-MWLCHTKSSA-N 310.375 1.510 0 1 DDAF COC[C@@H]1C[C@H](NCc2cn(C)c3ccccc23)[C@H](O)[C@@H]1O 2356622475 HEYJRRQTCFDMTP-WPUCRFQZSA-N 304.390 1.025 0 1 DDAF CC(=O)c1c(-c2ccccc2)nn(CCC(=O)O)c(=O)c1N 29555698 FIZGRLFBGJMTHU-UHFFFAOYSA-N 301.302 1.170 0 1 DDAF CC[C@H](C)C=CC=CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1[C@H](O)[C@H](C)O 2356807375 WHPJBDBFBFAZQP-DSEYRMEUSA-N 322.445 1.967 0 1 DDAF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@H]1C=CC(=O)[C@]12COC(C)=O 14501149 JXWSZJFKMWKXNM-GATJQVHESA-N 304.342 1.819 0 1 DDAF biogenic Nc1ncnc2c1c(Oc1cc(O)ccn1)nn2[C@H]1C[C@H](F)C1 1911574224 JZQFJNWSYQHDKR-ZKCHVHJHSA-N 316.296 1.974 0 1 DDAF N=C(N)c1ccc(-c2cn(-c3cccc(C(=N)N)c3)nn2)cc1 45302533 QMDPKZBUOPBGCT-UHFFFAOYSA-N 305.345 1.502 0 1 DDAF O=C(O)CNC(=O)c1nccc2c1ncn2Cc1ccccc1 40424120 HELPXFNVKCWGHN-UHFFFAOYSA-N 310.313 1.294 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc([S@@](C)=O)c(C)c2)C(=O)O1 40641525 MTYRTHKZFKIZMG-QKVFXAPYSA-N 310.375 1.194 0 1 DDAF C[C@H]1CC/C=C(\CO)[C@@H](O)/C=C/[C@@](C)(O)/C=C/C(=O)O[C@@H]1C 137373305 FIUBGCOVROHRBS-LOJAMSFOSA-N 310.390 1.491 0 1 DDAF CSCCc1nc2nc(N3CCC[C@H](O)C3)ccc2[nH]c1=O 82231351 PRUHQVUOOMSKQV-JTQLQIEISA-N 320.418 1.185 0 1 DDAF COc1cc2c(cc1OC[C@H](O)CN(C)C)CO[C@H](C)C2=O 96908407 GAAORBIVKNARMM-ZYHUDNBSSA-N 309.362 1.098 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)C2=CCC(C)=C2[C@@H]2OC(=O)[C@H](C)[C@H]12 257791955 ZPTLTKQKVWFFNY-GCJPLAMYSA-N 306.358 1.897 0 1 DDAF endogenous,in-man CNC(=O)[C@H]1C[C@H]2CN(Cc3c(C)noc3C)C[C@@H]2N1C(C)C 299843262 PKWDQKBXRYOMLF-IMJJTQAJSA-N 320.437 1.321 0 1 DDAF O=C(O)[C@H]1Cc2cc3c(O)nc(O)nc3nc2-c2ccccc21 587560788 KTJDIISDESSHRA-JTQLQIEISA-N 309.281 1.827 0 1 DDAF COc1cccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12 587205115 XRJXWZPGJZYEOX-NSHDSACASA-N 318.377 1.650 0 1 DDAF CC(C)(CO)[C@@H](O)c1nc2cc(Br)ncc2[nH]1 586901062 NWGXTOYCYDYABW-VIFPVBQESA-N 300.156 1.772 0 1 DDAF COc1ccc([C@@H](O)[C@@H](C)c2nc3c(O)nc(O)nc3[nH]2)cc1 587938733 ZJFMHUBNEBXYNC-HQJQHLMTSA-N 316.317 1.610 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)([C@H](C)/C=C/C(=O)O)O2 587402871 AQHFEXIPXMHQEP-OCHNNTDYSA-N 319.313 1.643 0 1 DDAF O=C(O)Cc1cc2c(O)nc(O)nc2nc1-c1cccc(F)c1 587368959 YCYVPXBAVPVSAO-UHFFFAOYSA-N 315.260 1.869 0 1 DDAF O=C(O)[C@H]1CCC[C@]2(C1)N[C@H](C(=O)O)Cc1cccc(F)c12 962892495 CRKDKKMGMCBXOS-KNHMANMVSA-N 307.321 1.895 0 1 DDAF Cc1c2c(nn1C)[C@@](C)(CCc1ccco1)N[C@@H](C(=O)O)C2 962708546 JANMQHGJQMSMRP-CZUORRHYSA-N 303.362 1.768 0 1 DDAF COc1cc(N2C[C@H](CNC(C)=O)OC2=O)ccc1C(C)=O 11524861 NHGMRJSXMKPEEK-LBPRGKRZSA-N 306.318 1.359 0 1 DDAF COc1ccc(OC)c(CC[C@](N)(C(=O)O)[C@H]2C[C@@H]2C(=O)O)c1 13777488 UEVHERTWCKYWIT-MQIPJXDCSA-N 323.345 1.139 0 1 DDAF CC1(C)O[C@@H]2[C@H](O[C@@H]3[C@@H](CN)O[C@H](c4ccccc4)O[C@@H]23)O1 169299520 WDJTYDGUYHVEBN-PMXAPFLYSA-N 307.346 1.304 0 1 DDAF CC(=O)[C@]1(C(=O)NCc2ccccc2)CC(c2ccccn2)=NO1 201486965 DHGMYQPGPQSHFP-SFHVURJKSA-N 323.352 1.850 0 3 DDAF CCOc1c(C(=O)O)cnc2c1cc(OC)c1nnn(C)c12 1857564351 IHLYUJAFKPWQNQ-UHFFFAOYSA-N 302.290 1.622 0 1 DDAF CC=CC(C)=C[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 1857626345 ATUBIBZJAGAIBW-TZMCWYRMSA-N 307.390 1.908 0 1 DDAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)CSCC(=O)O 2356321041 ITXZLQRQKAXOJH-WOPDTQHZSA-N 300.424 1.041 0 1 DDAF CCOC(=O)[C@]1(C)CCN1C(=O)c1ccc(C(=O)OC)cc1 61925986 AHMYDUXWFLZHQQ-INIZCTEOSA-N 305.330 1.641 0 3 DDAF CC(C)C[C@H]1C(=O)N(Cc2ccccc2)CCN1S(C)(=O)=O 27300299 GETVYXGGJNBNNJ-HNNXBMFYSA-N 324.446 1.705 0 1 DDAF COCCNC(=S)N1Cc2ccccc2-n2nncc2C1 61924141 GONSCXDWLSINEO-UHFFFAOYSA-N 303.391 1.104 0 3 DDAF CC=C1C[C@H](C)[C@H](O)C(=O)OCC2=C3[C@H](CCN3CC2)OC1=O 2356508174 CRDPLWCMWMJVFE-XEGUGMAKSA-N 321.373 1.152 0 1 DDAF COc1ccc(C=CC(=O)O[C@H](CC(=O)O)C(=O)O)cc1OC 2356515924 FZQDBBBREHNBJN-GFCCVEGCSA-N 324.285 1.188 0 1 DDAF COc1cc(O)cc2c1C(=O)O[C@H](C[C@@H]1CC[C@@H](O)[C@H](C)O1)C2 2356564633 WGJKMUHOVVKNEQ-NZPIUUIZSA-N 322.357 1.801 0 1 DDAF Nc1nc(SC2CCCC2)nc2c1c(=O)ccn2CCO 84758304 FJEOQHMJPKQOJQ-UHFFFAOYSA-N 306.391 1.401 0 1 DDAF CC(=O)O[C@@H]1C[C@@H]2C(=O)[C@](C)(O)C[C@@]34[C@@H]1CCCN3CCC[C@H]24 238786253 UBLDSAQWMMWKLD-MVPWMUQKSA-N 321.417 1.523 0 1 DDAF COc1cc2c(cc1OC[C@H](O)CN(C)C)CO[C@@H](C)C2=O 96908408 GAAORBIVKNARMM-CMPLNLGQSA-N 309.362 1.098 0 1 DDAF CCCc1[nH]cnc1C=c1nc(O)c(=Cc2ccccc2)nc1O 254201657 UUCKGJOFHFQXPB-UHFFFAOYSA-N 322.368 1.221 0 1 DDAF Cc1occc1C(=O)N1C[C@H]2OCCN(c3ncccn3)[C@@H]2C1 299842751 XBQGZBHGEWUXJP-ZIAGYGMSSA-N 314.345 1.108 0 1 DDAF c1cnc(N2CCO[C@@H]3[C@@H](OCCN4CCCC4)CC[C@@H]32)nc1 299842225 MDHXCBCCIRTTGE-JYJNAYRXSA-N 318.421 1.325 0 1 DDAF COC(=O)c1ccc2[nH]c(-c3cc(F)cnc3OC)nc2n1 587176550 VFGVAHAYLLFWRE-UHFFFAOYSA-N 302.265 1.954 0 1 DDAF O=C(COC(=O)[C@@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1ccccc1 13517093 NEQHLTQAFZUKDB-PISGWYDKSA-N 315.325 1.366 0 1 DDAF Cc1ccc2c(n1)N(C)[C@@H](CO)CCN(C1CCOCC1)C2 2356293134 CKIYPGLLVCKALI-MRXNPFEDSA-N 305.422 1.572 0 1 DDAF CCS(=O)(=O)c1nnc(-c2cc(OC)c(O)c(OC)c2)o1 28649028 OISZKLAILGMSNO-UHFFFAOYSA-N 314.319 1.253 0 1 DDAF COc1cc(OC)nc(N2Cc3ccccc3C[C@@H]2C(=O)O)n1 63539447 OOWRFBNRKKYLOY-GFCCVEGCSA-N 315.329 1.510 0 1 DDAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc1 12153314 CKDYDMSDCNQHEB-CVEARBPZSA-N 302.282 1.784 0 1 DDAF biogenic CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21 257374301 ACKIMLHJQRKFGM-KOYXPOCWSA-N 308.374 1.833 0 1 DDAF endogenous,in-man O=C(/C=C/c1nc2ccccc2o1)N1CCC(O)(C(=O)O)CC1 95425521 XPMYHOBHGINPCT-AATRIKPKSA-N 316.313 1.279 0 1 DDAF CN(C)C(=O)N1CCO[C@H]2C[C@H](COCc3cccnc3)C[C@H]21 299842938 KODXZCZXBQXUJW-OAGGEKHMSA-N 319.405 1.759 0 1 DDAF Nc1cccc(O)c1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587251020 WMLZRSWSSSUNDK-UHFFFAOYSA-N 304.331 1.165 0 1 DDAF Cc1ccnn1CC(=O)n1ncc2ccc(Cl)cc2c1=O 587652758 INEMWXKWQDYKTC-UHFFFAOYSA-N 302.721 1.895 0 1 DDAF COC(=O)c1cc2[nH]c(Cc3cccnc3N)nc2cc1OC 587254081 PYKRKADTXNUFMI-UHFFFAOYSA-N 312.329 1.926 0 1 DDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1[C@@H](O)CO 587615705 HCVVELCAWAWSMN-WNMQOVRZSA-N 302.282 1.076 0 1 DDAF COC(=O)C[C@@H](C)[C@@H]1NCCc2ccc(C(=O)N(C)C)cc21 962935147 YVGXDYKNESHTKU-BZNIZROVSA-N 304.390 1.774 0 1 DDAF CCCn1c(=O)c2[nH]c(-c3ccncc3)nc2n(CCC)c1=O 13821376 JCLRAWYMLHFQNP-UHFFFAOYSA-N 313.361 1.768 0 1 DDAF CN1CCN([C@H]2Sc3ccccc3C(=O)N3CCC[C@@H]23)CC1 19367611 MCPZTDUUXXLSHR-YOEHRIQHSA-N 317.458 1.970 0 1 DDAF Cc1nn(C)c2nc3c(c(C)nn3C)c(NCCCN(C)C)c12 169329143 HPUPRBYNMHRPRK-UHFFFAOYSA-N 315.425 1.835 0 1 DDAF CN(C)c1[nH]c(=Nc2ccc(F)c(F)c2)nc2c1cnn2C 1857628170 MQSBAZXXPPLZNZ-UHFFFAOYSA-N 304.304 1.873 0 1 DDAF Cn1ncc2c1CCCN([C@@H]1[C@H]3CC4C[C@@H]1C[C@](O)(C4)C3)C2=O 101668613 PMAPWQRZSCAYLV-JDZMIKGOSA-N 315.417 1.748 0 1 DDAF COc1ccc(CCn2ccnc2)cc1[C@@H]1OC(=O)NC1=O 27875797 GDBYOFWRAXQWEK-ZDUSSCGKSA-N 301.302 1.442 0 1 DDAF O=C(NC1CCCCCC1)c1c(O)n2ccsc2nc1=O 103728899 DYOWMHBHOFJFEO-UHFFFAOYSA-N 307.375 1.914 0 3 DDAF Nc1ncc(-c2nc(N3CCOCC3)c3ccsc3n2)cn1 73389767 LUFNUCYFEYGYNM-UHFFFAOYSA-N 314.374 1.567 0 1 DDAF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2CC3=C(C)C(=O)O[C@@]3(O)C[C@@]21C 15108608 LIFBCCDKWRTEGI-ISGYEWALSA-N 320.341 1.425 0 1 DDAF biogenic NS(=O)(=O)Oc1ccc2c(c1)O[C@@H](O)C1=C2CCCCC1 221250851 VRKYKSBEIMICLX-CQSZACIVSA-N 311.359 1.697 0 1 DDAF CCCn1c(=O)c(NCc2ccoc2)c2n(c1=O)[C@H](C)CN2 82211224 YARNXFYKRAHILK-SNVBAGLBSA-N 304.350 1.612 0 1 DDAF O=c1[nH]c2cc(CNCCN3CCCC3)ccc2n2cccc12 42989234 XPSAWMZPZSEDQE-UHFFFAOYSA-N 310.401 1.966 0 1 DDAF Cc1c(Cl)cccc1CNC(=O)[C@@H]1CCS(=O)(=O)N1C 95565103 ROBIIPMKSTWZGB-LBPRGKRZSA-N 316.810 1.299 0 1 DDAF Cc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1 98209639 YXZULINHSYINAQ-UHFFFAOYSA-N 315.358 1.512 0 1 DDAF in-vitro C[C@H](CCOC(=O)N(C)C)N(C)C[C@H](O)Cc1ccccc1 473088994 PXCIIAJSUSWLSD-GDBMZVCRSA-N 308.422 1.999 0 1 DDAF c1cc2nc(C[C@@H]3COCCO3)[nH]c2cc1CN1CCOCC1 586911428 YCBYLZAPLBOTDQ-CQSZACIVSA-N 317.389 1.353 0 1 DDAF CCOC(=O)Cn1cc(-c2ccc(OC)c(OC)c2OC)nn1 1772587240 CUBVTRAXBVHTRO-UHFFFAOYSA-N 321.333 1.534 0 1 DDAF COC(=O)[C@@H](C(C)C)N1CC(=O)c2ccccc2S1(=O)=O 13829749 ZOOBAQLFUMTQNF-CYBMUJFWSA-N 311.359 1.071 0 1 DDAF COc1ccc(OC)c2c1CCN1C(=O)c3ccccc3[C@]21O 169476649 MTFONUQQGGUXIO-SFHVURJKSA-N 311.337 1.909 0 1 DDAF NC(=O)C[C@H](O)C[C@H](O)/C=C/c1ccc(Cl)cc1Cl 27108165 CENRSPBYPVOGKD-JTNORFRNSA-N 304.173 1.994 0 1 DDAF CC(=O)O[C@@H]1CCC2=C[C@]3(O)OC(=O)C(C)=C3[C@H](O)[C@]2(C)[C@@H]1C 2356385470 OJDADABQNKVZRW-GHYJZDNDSA-N 322.357 1.217 0 1 DDAF CCc1nnc(NC(=O)CCC(=O)NC[C@H]2CCCO2)s1 4295810 WWQLXUIBNHDZDZ-SECBINFHSA-N 312.395 1.114 0 3 DDAF CN1C(=O)c2ccc(OC(=O)Cc3cccc(N)c3)cc2C1=O 53243744 UQJOJBADFLHFHJ-UHFFFAOYSA-N 310.309 1.643 0 1 DDAF Cc1cc([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(F)cc1F 53683130 NMMWBGNJJMNAIJ-QJPTWQEYSA-N 324.216 1.573 0 1 DDAF in-vivo COC1=C[C@@H]2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3)C[C@H]1O 2356623857 MCBZTQOMKLECKQ-TVUHYWCHSA-N 317.385 1.468 0 1 DDAF COc1ccc(CCC2=C(O)C=C[CH]N2)cc1S(=O)(=O)O 2356856436 KYCNJANHOVTSOO-UHFFFAOYSA-N 310.351 1.965 0 1 DDAF C[C@H]1CCCN1[C@@H]1CS(=O)(=O)N[C@@H]1COCc1ccccc1 72140855 KARHUOHZBUGKFG-NUEKZKHPSA-N 324.446 1.358 0 1 DDAF O=C1[C@@H]2Cc3cccc(O)c3N2C(=O)[C@@H]2Cc3cccc(O)c3N12 13377146 GTOVKZDHLOHHHT-RYUDHWBXSA-N 322.320 1.327 0 1 DDAF biogenic O=C(CCCCc1ccccc1)CC(=O)N[C@H]1CCOC1=O 40915382 XKBNONHEXJRBCS-HNNXBMFYSA-N 303.358 1.790 0 1 DDAF COc1ccc2oc3c(O)nc(CN4CC[C@H](O)C4)nc3c2c1 84758014 LSIAJIMCKMVNLM-VIFPVBQESA-N 315.329 1.657 0 1 DDAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnn2cccnc12 653779500 CWVYCDYVMBHOAE-YHYPMEQCSA-N 312.373 1.399 0 1 DDAF COc1cc2c3c(c1)O[C@@](C)(CN(C(C)=O)C(C)=O)[C@@H](C2)C3=O 587430950 WVESUDCXOJEMSX-GUYCJALGSA-N 317.341 1.596 0 1 DDAF Oc1nc(O)c2cc3c(nc2n1)[C@H](Cn1cncn1)CCCC3 587559561 ZZYIFTOIJWJFBJ-JTQLQIEISA-N 312.333 1.538 0 1 DDAF COc1cc2c3c(c1)OC1(C[C@H]4COC[C@@H](C1)N4C)[C@@H](C2)C3=O 587435105 CIDSQDXDGZZBSO-ZOUWYNDDSA-N 315.369 1.674 0 1 DDAF 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CCOc1ccccc1-c1nc(C(=O)N(C)CC(N)=O)cs1 82073961 ATAUGXLXVFXHSE-UHFFFAOYSA-N 319.386 1.766 0 1 DDAF COc1cc(OC)c2c(c1)[C@H](O)[C@@H]1C[C@](C)(O)OC[C@@H]1C2=O 49807520 PTYCCMDOLVCXFB-PSHZPRKYSA-N 308.330 1.295 0 1 DDAF Cn1ccnc1CN1CCN2C[C@H](Oc3ccccc3)C[C@@H]2C1 299843595 UTJHVBUQRHPGHA-NVXWUHKLSA-N 312.417 1.758 0 1 DDAF Oc1cccc([C@H](O)c2nc3nc(Br)c[nH]c-3n2)c1 586892418 QWXXCYKIVNBDIC-VIFPVBQESA-N 321.134 1.854 0 1 DDAF C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1c2ccsc2CCN1Cc1ccco1 962702544 AXCKQOGPUXYVGY-MVWHLILJSA-N 323.414 1.543 0 1 DDAF CO[C@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCc1cc2c(cc13)OCO2 15204085 ZIAIDGYDHGYWBH-WBAXXEDZSA-N 315.369 1.578 0 1 DDAF endogenous,in-man N[C@H](CCOCC[P@](=O)(O)CC[C@H]1C=CC=CC1)C(=O)O 17256348 XLTOGZRGMIGCDJ-QWHCGFSZSA-N 317.322 1.598 0 1 DDAF COc1cc2c(c(O)c1OC)C(=O)O[C@@H]1C[C@H](CCCO)O[C@@H]21 2356335362 YJAAFPMLPPQOOG-UPLXVJCVSA-N 324.329 1.551 0 1 DDAF O=C(O)CCNC(=O)CCCCc1ccc2c(n1)NCCC2 2007028 IHBLNGBIQLIMQX-UHFFFAOYSA-N 305.378 1.743 0 1 DDAF 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42920118 YBRZCAKSBYWZTC-CYBMUJFWSA-N 309.373 1.789 0 1 DDAF COCCCc1ccc2c(c1)[C@]1(COC(N)=N1)C1(COC1)CO2 149407145 VTWHTZBWARHXHY-QGZVFWFLSA-N 318.373 1.215 0 1 DDAF CO[C@@H]1CN(C)C(=O)c2ccc(N)cc2OC[C@@H](C)NC[C@H]1C 95693464 QJVJBGSWJYMVMN-XHBSWPGZSA-N 321.421 1.362 0 1 DDAF COc1ccc(CCN2[C@H]3[C@@H]4[C@H]5C[C@H]6[C@@H]7[C@@H]5[C@@H]3[C@@H]7[C@@]2(O)[C@H]64)cc1 254133113 TWMXGXSGGIIQDM-DLZZHKMPSA-N 309.409 1.998 0 1 DDAF Cc1cnc(N2CCC[C@@H](C(N)=O)C2)nc1NC[C@H]1CCCO1 299875423 CXZQBQLQPCYKDF-CHWSQXEVSA-N 319.409 1.078 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586893387 XPGNMTCCRNNOBY-RXMQYKEDSA-N 300.217 1.263 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CN1CCN(C)CC1)O2 587398452 HJZKTIGSTVSDLS-QGZVFWFLSA-N 303.406 1.549 0 1 DDAF COCCN1CC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435640 HLPWTVXRENTVRM-CXAGYDPISA-N 303.358 1.534 0 1 DDAF CC1=C(c2ccc3[nH]c(/C=C/C=C/C(=O)O)nc3c2)NNC(=O)C1 587968259 MFJXSNKYKQBLQK-ZUVMSYQZSA-N 324.340 1.972 0 1 DDAF O=C(NC1CC1)C1CC2(C1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962903235 WUDSNVFILKNPLI-DPBGWIHLSA-N 318.348 1.309 0 1 DDAF CC(C)C[C@H](NC(=S)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O 13861257 RIXMIOPSNNGXFZ-RDBSUJKOSA-N 324.446 1.334 0 1 DDAF COc1ccc(/C=C/C(=O)NCCCNCCCCN)cc1 13763980 MCIUJRHSBMIHCK-JXMROGBWSA-N 305.422 1.543 0 1 DDAF CC(=O)CCCCCC(C)=CC(=O)NCCS(=O)(=O)O 2356332540 HNRYAWCNPZFIFM-UHFFFAOYSA-N 305.396 1.476 0 1 DDAF Cn1c(C(=O)O)c(CC(=O)NC[C@@H]2CCCO2)c2ccccc21 2456248 BPRPCEABQIIYQP-NSHDSACASA-N 316.357 1.714 0 1 DDAF CCC(=O)Nc1cc(=N)c2ncc3cc(C(=O)CCO)[nH]c1c32 2356342851 HPWURPWOHPLBEV-UHFFFAOYSA-N 312.329 1.547 0 1 DDAF Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)c1 4019453 VKKJUZODTIMMGO-HMEQZMJYSA-N 312.369 1.965 0 1 DDAF O=c1[nH]c2ccccc2n(NC(=S)Nc2ccccc2)c1=O 26577877 GCSHRSNQUXSWST-UHFFFAOYSA-N 312.354 1.630 0 1 DDAF COC(=O)CCc1ccc(OC[C@@H](O)CNC(C)(C)C)cc1 29212994 ZSVATMHGHAZWON-AWEZNQCLSA-N 309.406 1.920 0 1 DDAF COc1cccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3 29344121 IIDJQDBVYBJNJQ-KBAYOESNSA-N 301.386 1.677 0 1 DDAF CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@H](O)c3ccccc3)[C@H]2O1 26283733 BYVJIRPIRRSHIN-JVLSTEMRSA-N 317.341 1.877 0 1 DDAF CC(=O)OC[C@@H]1CC[C@@H]2[C@H](C=C[C@](C)(O)[C@@H]2C(=O)CCO)C1 2356801033 QKGBENBCVWCHAP-VJDWVQAOSA-N 310.390 1.471 0 1 DDAF COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)C[C@H](O)C3 4716481 HMBXOSGHDRHNNU-SNVBAGLBSA-N 316.309 1.836 0 1 DDAF biogenic O=C(NCc1ccccc1)c1cncc(N2C[C@@H]3CNC[C@@H]3C2)n1 73224240 PIRNCZHMISRBJG-GASCZTMLSA-N 323.400 1.062 0 1 DDAF C[C@H]1CC(=O)NN=C1c1ccc(OCC(=O)N2CCCC2)cc1 49035135 GPLKFPQBGFTMMZ-LBPRGKRZSA-N 315.373 1.548 0 1 DDAF COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)O)cs2)c1 82084790 MLKDQQYTKCFTNE-UHFFFAOYSA-N 322.342 1.642 0 1 DDAF C[C@@H]1CC([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H]1O 40406428 YGOWZTFXHHQUBR-YMTOWFKASA-N 324.768 1.657 0 1 DDAF CC(=O)O[C@@H]1C2=C(C)C(=O)OC2=C[C@]2(O)[C@H](O)CC[C@H](C)[C@@]12C 86010411 BXLDHJZMXSUDLD-PXIVCPSUSA-N 322.357 1.217 0 1 DDAF CCN(CC)CC(=O)NCc1cn(-c2cccc(OC)c2)nn1 95557398 JEBTXUGMZBCSIX-UHFFFAOYSA-N 317.393 1.234 0 1 DDAF CC(=O)N[C@@H]1CCN(c2ncc(C)c(NC[C@H]3CCCO3)n2)C1 299878523 JFJKMWWKPYNEHO-ZIAGYGMSSA-N 319.409 1.091 0 1 DDAF COC(=O)[C@@](C)(O)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441159 CYPBRYJOCQFQNO-UHNFBRDESA-N 306.314 1.125 0 1 DDAF Cc1ccc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2n1 586938428 JMVRLOYZWLZHEK-SECBINFHSA-N 320.378 1.039 0 1 DDAF CCCc1c(O)ccc2c1O[C@](C)([C@@](C)(O)C(=O)OC)CC2=O 587476336 BRRDTGUWELEUBQ-IRXDYDNUSA-N 322.357 1.993 0 1 DDAF CNC(=O)Nc1ncnc2c1ncn2C(=O)Nc1ccccc1 169317194 WBQADVQCNDDARK-UHFFFAOYSA-N 311.305 1.658 0 1 DDAF COc1ccc(-c2nc(C[S@@](=O)CC(=O)O)c(C)o2)cc1 6919140 ONORLIXLQZANQQ-NRFANRHFSA-N 309.343 1.992 0 1 DDAF C[C@H](CO)NC(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1 61921614 PNKKGRVSYMOJCT-GHMZBOCLSA-N 316.361 1.011 0 3 DDAF O=C(Cc1ccccc1)N1CCNC[C@@H]1COc1cccnc1 114575289 QBEMNXDITWAPCB-MRXNPFEDSA-N 311.385 1.504 0 1 DDAF CCNCCCCNC[C@H]1CC[C@@H]1CNCCCCNCC 27318798 YKLZLOYSULJBBB-QZTJIDSGSA-N 312.546 1.971 0 1 DDAF COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1CC=C[C@H]3O 4411132 XJJVWAWKCIATTE-CPUCHLNUSA-N 301.342 1.570 0 1 DDAF biogenic CN[C@H](C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12)C(C)C 14827217 OQYFURUBPANIIX-BBRMVZONSA-N 303.406 1.432 0 1 DDAF biogenic C[C@@H]1CC(=O)NN=C1c1ccc2nc(N3CCNCC3)oc2c1 138738820 RZFBQWBFPTUWJO-SNVBAGLBSA-N 313.361 1.098 0 1 DDAF CN1CCC[C@H]1COc1cncc(-c2cc(CCO)no2)c1 95575827 CEVPPNAINXEGSH-AWEZNQCLSA-N 303.362 1.744 0 1 DDAF O=S(=O)(/C=C/c1nc2cnnc(O)c2[nH]1)c1ccccc1 586924137 ISZVYVQCFBYPPW-VOTSOKGWSA-N 302.315 1.503 0 1 DDAF CCOC(=O)[C@H](c1ccc2c(O)nc(O)nc2n1)C(F)(F)F 587368372 IGNWEIMRELECJO-ZETCQYMHSA-N 317.223 1.645 0 1 DDAF CN1CCN(c2ccc3nc(-c4cncc(N)c4)[nH]c3c2)CC1 587253493 APKDMULFGRREOP-UHFFFAOYSA-N 308.389 1.959 0 1 DDAF CCOC(=O)C1=C[C@H](COc2ccc(Cl)cc2C=O)ON1 957597974 OAYNVHXWDUZKAE-LLVKDONJSA-N 311.721 1.882 0 1 DDAF CCC(=O)NCCn1c(C(=O)OC)cc2ccc(OC)cc21 13763007 CMZCZSHUBFQBDA-UHFFFAOYSA-N 304.346 1.963 0 1 DDAF COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31[C@@H](O)CN(C)C2 1857607700 GCNUGNMUIVMNBU-MJFSBKNWSA-N 305.374 1.045 0 1 DDAF O=C1CCCN2N=C(SCC(=O)N3CCCC3)SC2=N1 425834 HACZDUSBTLQZHU-UHFFFAOYSA-N 312.420 1.338 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCC[C@H]12 3790772 SPLVKFAWAJHAKR-QWHCGFSZSA-N 309.797 1.897 0 1 DDAF O=c1c2ccccc2ccn1C[C@]1(O)C[C@@H]2NCCC[C@@H]2O1 26576150 CDWCPJMXYFNMJW-ZOBUZTSGSA-N 300.358 1.231 0 1 DDAF CCCn1c2ccc(OC(C)=O)cc2c2c(=O)oc(=O)[nH]c21 28019434 VVZCCAZXXHLILW-UHFFFAOYSA-N 302.286 1.771 0 1 DDAF O=C1NCCN(CC2CCN(CCC3CCCC3)CC2)C1=O 61936154 OPMONQJYAQVVGJ-UHFFFAOYSA-N 307.438 1.237 0 3 DDAF Cc1cccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)c2ccccn2)c1 2356306298 JWTBDKSEAFPZLF-QSPRXWTASA-N 312.369 1.398 0 1 DDAF COC(=O)[C@@H]1CC2=C(CN1Cc1ccc(Cl)cc1)N(C)[CH]N2 2356821283 FZAWTQOUTBBTMK-AWEZNQCLSA-N 320.800 1.953 0 1 DDAF CNC(=O)[C@H]1CCC[C@H]1n1cnc2c(NC3CC3)ncnc21 29132612 IUNQQGMGEJDDHC-WDEREUQCSA-N 300.366 1.488 0 1 DDAF O=C(NCCNC[C@@H](O)c1cccc(O)c1)Nc1ccccc1 26966181 HKMZDJNWLKVIJQ-MRXNPFEDSA-N 315.373 1.837 0 1 DDAF CCN1CCC[C@@H]1CNC(=O)c1c(O)ccc(OC)c1OC 34290993 DQDAHRKHWVTGOB-LLVKDONJSA-N 308.378 1.624 0 1 DDAF O=C1c2cc3c(cc2O[C@H]2CCCN12)O[C@H]1CCCN1C3=O 72170655 KSFVJVKMEYACHW-KBPBESRZSA-N 300.314 1.596 0 1 DDAF CC[C@@H](C)C(=O)[C@]1(C)OC(=O)c2c1cc(O)c(C(=O)O)c2O 13373385 FCHMCBIMXYENLT-NPMWZIQKSA-N 308.286 1.797 0 1 DDAF biogenic O=c1cc(CCCc2cccs2)c2c(=O)[nH]c(O)nc2o1 34603948 MUJYATJNYGSRNP-UHFFFAOYSA-N 304.327 1.819 0 1 DDAF COc1c(O)c(O)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C)C1 14827884 IQDOCSFYLROIKQ-PHDIDXHHSA-N 320.297 1.685 0 1 DDAF biogenic Nc1nc2c3ccccc3nc(Cc3cc(O)cc(O)c3)n2n1 98209436 DXCBGOVJQFRCDX-UHFFFAOYSA-N 307.313 1.862 0 1 DDAF in-vitro C=CC(=O)NO[C@H]1CCN(C(=O)c2cc(Cl)ccc2OC)C1 621485726 HYDXBHMCBJBDAR-NSHDSACASA-N 324.764 1.797 0 1 DDAF C[C@@H](F)[C@@H](N)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587121930 AOOUXSIGDDIYEB-GMSGAONNSA-N 300.359 1.171 0 1 DDAF Cn1nc(C(F)(F)F)cc1-c1nc2c(O)nc(O)nc2[nH]1 587117443 JHUKTMBZKNCGIY-UHFFFAOYSA-N 300.200 1.183 0 1 DDAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3ncnc(N)c3[nH]2)cc1 587787778 WSHPVFVHJMODAR-MNOVXSKESA-N 309.329 1.879 0 1 DDAF CC(=O)N[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O 5856449 XVDMXIZWOVITRK-DZGCQCFKSA-N 303.314 1.502 0 1 DDAF O[C@@H]1C[C@@H](c2nc(-c3cccnc3)no2)N(Cc2ccccn2)C1 15674508 NOONHSFEBQKTHE-CABCVRRESA-N 323.356 1.835 0 1 DDAF biogenic O=C1C[C@H](CN2CCN(c3ncccn3)CC2)Cc2occc21 12356081 FLXRQZHNCDCQLM-ZDUSSCGKSA-N 312.373 1.637 0 1 DDAF N=C(N)c1cccc(Cn2c(C(N)=O)cc3c(O)cccc32)c1 3831893 CTSUNKHGRRVJJD-UHFFFAOYSA-N 308.341 1.778 0 1 DDAF CC(=O)O[C@H](C)CCC[C@](C)(O)[C@]1(O)C=C[C@@](C)(O)CC1 2356322928 DKYBGLSJLWUJOV-OJLVUWQFSA-N 300.395 1.691 0 1 DDAF Cc1ccc2c(=O)n3c(nc2c1)[C@H](C)NC(=O)c1cccnc1-3 61921390 DVBGNWNGQPJRHE-JTQLQIEISA-N 306.325 1.894 0 3 DDAF COc1ccc([C@@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)cc1O 2356490833 XBIKFPANRUBZAZ-PMPSAXMXSA-N 304.298 1.634 0 1 DDAF COc1cc(O)c2c(c1C)[C@H](C)[C@@](O)(C[S@@](C)=O)OC2=O 2356604652 BUVLTUQXTVCQCS-ISKHXSOJSA-N 314.359 1.050 0 1 DDAF CC1(C)N(O)C(c2ccc(OCC(=O)O)cc2)=[N+]([O-])C1(C)C 27328406 XHLVLDNJPDCIMV-UHFFFAOYSA-N 308.334 1.669 0 1 DDAF CCC(=O)N1CCC(NC(=O)Nc2ccc(C(=O)O)cc2)CC1 64540618 JHLVMELXEIWSHG-UHFFFAOYSA-N 319.361 1.907 0 1 DDAF O=C1C[C@@H]2[C@@H](O)CCCN2[C@H](n2cnc3ccccc3c2=O)C1 34577307 AYAIVALJKWTZJV-OWCLPIDISA-N 313.357 1.083 0 1 DDAF biogenic,in-vitro CCN1c2ncccc2C(=O)N(C)c2ccc(/C=C\C(N)=O)nc21 38154443 LPBPIIFMCWSBRD-CLFYSBASSA-N 323.356 1.723 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3C2=C1C 15057729 FFGLZQUYRFNCIG-MAFDLWMZSA-N 308.374 1.977 0 1 DDAF biogenic COC(=O)C1=C(N(C)C)[C@@H]2c3ccccc3S[C@@]12C(=O)OC 40822471 OCBBTYWXJVSJMJ-MEDUHNTESA-N 319.382 1.790 0 1 DDAF C=CC1=C(C)C(=O)N/C1=C\C1=C(C)[C@@H](CCC(=O)O)C(=O)N1 238762821 LRUAXMZOXQRZPM-NUBYWOLOSA-N 302.330 1.387 0 1 DDAF OC[C@@H](O)[C@H](O)c1nc2cccc(OCc3ccccc3)c2[nH]1 586892650 UUOHAGNFTQGZRK-CJNGLKHVSA-N 314.341 1.529 0 1 DDAF Nc1ncnc2[nH]c(Cc3cc(F)cc4c3OCOC4)nc12 587171316 LYUNHSSYIUQOJW-UHFFFAOYSA-N 301.281 1.532 0 1 DDAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccnc(O)c2[nH]1 587232103 TZEFXZYBQWBDMN-MNOVXSKESA-N 318.377 1.700 0 1 DDAF Cc1c(O)ccc2c1[C@]1(CCCN3CCC[C@@H]31)N[C@H](C(=O)O)C2 963474634 XDRIQEOXWMQKFK-JCKWVBRZSA-N 316.401 1.753 0 1 DDAF O=C1[C@@H]2CCCN2C(=O)N1CN1CCN(c2ccccc2)CC1 13760028 FJMUZIIYDOMGAV-HNNXBMFYSA-N 314.389 1.193 0 1 DDAF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(C)C=CC(=O)C(=C)[C@H]21 14498135 CAWQZBRZFVTNGL-YCCFLXJFSA-N 302.326 1.737 0 1 DDAF biogenic COc1cc(O)c2c(c1O)[C@H](O)[C@@H]1C[C@@](C)(OC)OC[C@@H]1C2=O 2356446330 FLUVQRMJJFYJGN-YIHVJPJNSA-N 324.329 1.351 0 1 DDAF Cc1cc(S(=O)(=O)NC2CCCC2)ccc1-n1cnnn1 1341966 UABJOAAMGOXMLD-UHFFFAOYSA-N 307.379 1.192 0 3 DDAF O[C@H]1CCCC[C@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1 28239220 PTDHBHVYNLQEDV-CVEARBPZSA-N 318.417 1.836 0 1 DDAF CN1C[C@@H]2CC[C@@H]1C[C@@H]2OC(=O)n1c(=O)[nH]c2ccccc21 100649602 CNSLUQQNSJGBTG-WDMOLILDSA-N 301.346 1.797 0 1 DDAF CC(=O)O[C@H](C)CCC[C@](C)(O)[C@]1(O)C=C[C@](C)(O)CC1 2356322927 DKYBGLSJLWUJOV-OEAJRASXSA-N 300.395 1.691 0 1 DDAF CC(=O)N(C)C[C@H]1Oc2c(N)cccc2C(=O)N(C)C[C@@H]1C 95662695 OHMIHILWNIMSCM-IINYFYTJSA-N 305.378 1.216 0 1 DDAF COc1cccc2c1cc1n2C(=O)[C@@H](SC(C)=O)N(C)C1=O 13553907 NWIDTYTWZMPGPE-OAHLLOKOSA-N 318.354 1.982 0 1 DDAF COc1cccc(CNCC[C@H](N)C(=O)N2CCCCC2)c1 13561233 ODANGQJKSLOLEJ-INIZCTEOSA-N 305.422 1.515 0 1 DDAF N=c1nc(-c2ccccc2CN)[nH]c(=NCc2ccccc2)[nH]1 1857596995 BAQJJNQZLFDCOH-UHFFFAOYSA-N 306.373 1.444 0 1 DDAF O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCCC2 3842368 BXGKUPHBJWLRPJ-UHFFFAOYSA-N 317.320 1.354 0 1 DDAF CN(C)CC(CSC(=O)N(C)C)CSC(=O)N(C)C 103291140 GNAOTVCQZAHNAF-UHFFFAOYSA-N 307.485 1.994 0 1 DDAF Cc1cc(=O)c2c(O)cc3c(c2o1)[C@@H]1C[C@@H](O)CN(C)[C@H]1O3 2356393971 ZGYYRIFGZCPVAE-GLSBUQGYSA-N 303.314 1.306 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@H](C)N3C=O)C(=O)O1 27417523 NZNUXWWCQCTZIK-HZMBPMFUSA-N 317.345 1.055 0 1 DDAF CO[P@](=O)(CC[C@@H](N)C(=O)O)Oc1cccc([N+](=O)[O-])c1 113014864 YZMAWVATPUTBQA-LADRHHBVSA-N 318.222 1.615 0 1 DDAF NC(=O)[C@H](Cc1ccccc1)Nc1nc2ccccc2c(=O)o1 27527090 LJANPIHEHSYUMS-AWEZNQCLSA-N 309.325 1.697 0 1 DDAF CC(C)Cc1c(C(=O)[C@@H]2CCCN2)ccnc1OCC(N)=O 28637195 RTKKCEVXZPXBNM-ZDUSSCGKSA-N 305.378 1.079 0 1 DDAF COc1cccc2nc(C[C@H]3CNCC[C@@H]3CC(=O)O)[nH]c12 2356449162 CXUQWORYNREGOL-MNOVXSKESA-N 303.362 1.814 0 1 DDAF COC(=O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)NC2=O 2356451626 MOBXTHUEHJFZOU-UHFFFAOYSA-N 319.313 1.423 0 1 DDAF CC(C)(C)CN[C@@H]1CO[C@@H](CNC(=O)CC(C)(C)C)[C@@H]1O 2356603963 MMRYJGVLEIXPCJ-MBNYWOFBSA-N 300.443 1.303 0 1 DDAF COC[C@]1(O)CC[C@H](C(C)C)[C@H]2C=C(C(=O)O)COC(=O)[C@H]21 2356719722 GDHHKCMRHUSLJA-NFFDBFGFSA-N 312.362 1.230 0 1 DDAF CC(=O)Nc1ccc2c(c1)C(=S)N(C)C[C@H](CCN(C)C)O2 26292430 XIIUFPOHZFUBOF-ZDUSSCGKSA-N 321.446 1.965 0 1 DDAF CNC(=O)Nc1oc2ccc(C(C)(C)C)cc2c(=O)c1C(N)=O 34237184 DHBZEIWPDQGTLM-UHFFFAOYSA-N 317.345 1.941 0 1 DDAF N[C@H]1CCCN(c2ccncc2Nc2nnc3ccccn23)C1 224616447 XQXCEKIWYGDQJP-LBPRGKRZSA-N 309.377 1.795 0 1 DDAF O=c1[nH]c2ccc(N3CCC[C@H](O)C3)nc2nc1-c1ccccc1 82231385 FKWZPWOJJFSNFO-ZDUSSCGKSA-N 322.368 1.946 0 1 DDAF CN(c1ccc(C#N)nn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 143068802 INNQJNLPVHXGCK-GFCCVEGCSA-N 320.360 1.335 0 1 DDAF COc1cccc(CCN2C[C@H]3CCNCC[C@@H]3S2(=O)=O)c1 299842264 FEAOWCJTXYRJLH-ZBFHGGJFSA-N 324.446 1.251 0 1 DDAF CC1=C(c2ccc3c(O)nc(O)nc3n2)[C@H](C)N2NN=NC2=N1 587556235 UWEMWSKYLHPIQS-LURJTMIESA-N 312.293 1.113 0 1 DDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](O)CO)N1 587824379 BKIRSHJADAPKHY-AKGNYGMASA-N 304.159 1.517 0 1 DDAF COc1cc2c3c(c1)O[C@](C)(c1cc(CO)on1)[C@@H](C2)C3=O 587436370 OVEJGWWWLIONTM-ZBEGNZNMSA-N 301.298 1.838 0 1 DDAF CC(C)c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1 13643258 SMQMMNCKAYAHJT-UHFFFAOYSA-N 309.195 1.861 0 1 DDAF CO[C@@H]1C=CC2=CCN3C[C@@H](O)c4cc5c(cc4[C@]23C1)OCO5 15203841 VBJYPSPIKMUCLP-DWQUBVKVSA-N 313.353 1.875 0 1 DDAF biogenic CN(C)C(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 169316178 KCJKRDUKFUVPDP-YHUYYLMFSA-N 316.401 1.783 0 1 DDAF Nc1ncnc2c1ncn2C[C@H]1C[N@@]1Cc1ccc(Cl)cc1 1857622705 WWYURHBOXNRXHB-XUSGNXJCSA-N 314.780 1.946 0 1 DDAF CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C)c(O)c(C=O)c1 1857762528 DFAXDTRSLBEUOQ-ZDUSSCGKSA-N 318.329 1.704 0 1 DDAF CN(C)CCCNC(=O)O[C@H]1C[C@@H]2C[C@@H]1[C@H]1CCCCN1C2=O 103040120 LRENDKFVMZWAAK-YJNKXOJESA-N 323.437 1.454 0 1 DDAF CC(=O)Nc1cc(C)c(-c2nnc3n2NC(=O)CS3)s1 28826921 IBBLSZHHKAUMBJ-UHFFFAOYSA-N 309.376 1.449 0 1 DDAF Cn1nnc2c3c(ccc21)c(=O)c(C(=O)O)cn3C(C)(C)C 66102427 JVQLQNGNMXNYCB-UHFFFAOYSA-N 300.318 1.736 0 1 DDAF Nc1nc(-n2ccnn2)c2cnn(Cc3ccccc3F)c2n1 29046393 VAMXZDFNYOJPGF-UHFFFAOYSA-N 310.296 1.177 0 1 DDAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@]23CCN4CCCC[C@@]1(O2)[C@@]43O 2356775588 OOPWKRQLSGPZSK-URXBTJFJSA-N 307.390 1.290 0 1 DDAF CC(C)CCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2 45339269 PYLODKNZHDDPQV-YESZJQIVSA-N 318.417 1.775 0 1 DDAF Oc1nc(O)c2cc3c(nc2n1)[C@H](N1CCSCC1)CCC3 587564962 ZMXZREAJBFVHPO-LLVKDONJSA-N 318.402 1.862 0 1 DDAF CN1CCN(c2ccc3nc(C4(O)CCOCC4)[nH]c3c2)CC1 586913155 ITHKNGRZVHFGFF-UHFFFAOYSA-N 316.405 1.313 0 1 DDAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cccc(C(N)=O)c2[nH]1 587094272 ONJOLFCGUXHCNQ-LURJTMIESA-N 314.267 1.791 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3nc(C)ccc3[nH]2)n(C)c1 586946707 CYZKGIQEHMFXNU-UHFFFAOYSA-N 305.363 1.180 0 1 DDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2cccs2)(C(O)O)N1 962905379 DOFMKHFUDGDRKP-NHYWBVRUSA-N 323.345 1.040 0 1 DDAF C/C=C1\C[C@@H]2[C@@H](OC)Nc3cc(O)c(OC)cc3C(=O)N2C1 5011535 UQVNRKBFAXNOGA-KKFLXOJKSA-N 304.346 1.960 0 1 DDAF in-vitro Cc1cccn2c(C[C@@](F)(C(=O)O)P(=O)(O)O)cnc12 1772635516 BPQKKPWGRJQZSL-NSHDSACASA-N 302.198 1.113 0 1 DDAF O[C@H](CNCCc1ccccc1)Cn1nnnc1-c1ccccc1 6822664 XFKQFEYRYKBEGS-QGZVFWFLSA-N 323.400 1.533 0 1 DDAF Cc1ccn(CCC(=O)NCCc2nc3ccc(F)cc3[nH]2)n1 20603025 PCCQHHYODPQGGI-UHFFFAOYSA-N 315.352 1.956 0 1 DDAF Cc1cc(O)cc2c1C(=O)C[C@](O)(Cc1cc(=O)cc(O)o1)O2 100307933 UPCIFQHZBUREPV-INIZCTEOSA-N 318.281 1.256 0 1 DDAF in-vitro COc1cc(/C=C/[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc(OC)c1 29124819 WEHCEKVQYKIJMZ-UMPLZWIPSA-N 322.357 1.954 0 1 DDAF C[C@@H](NC(=O)c1cn(C)nc1OS(C)(=O)=O)c1ccccc1 103290657 GURIJVBWLNBVBK-SNVBAGLBSA-N 323.374 1.250 0 1 DDAF COc1ccc2c(c1O)[C@]13CCN(C)[C@@H](C2)[C@]1(O)CCC(=O)C3 101047211 MCSOAHVAIJXNDN-BMGDILEWSA-N 317.385 1.383 0 1 DDAF O=C(Cc1ccccc1)N1CCNC[C@H]1COc1cccnc1 114575290 QBEMNXDITWAPCB-INIZCTEOSA-N 311.385 1.504 0 1 DDAF CSC[C@H]1NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC1=O 29410901 JDANLHDJTVAQQM-QWHCGFSZSA-N 317.414 1.067 0 1 DDAF c1cc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)n[nH]1 35978034 YIVPWPXEISZQBJ-UHFFFAOYSA-N 310.361 1.897 0 1 DDAF CCCCNC(=S)OCCN1C(=O)c2ccccc2C1=O 40420901 PQIRVRWQNHBYEY-UHFFFAOYSA-N 306.387 1.974 0 1 DDAF CNC1=NC(=O)/C(=C/c2c[nH]c3cccc(Br)c23)N1 84709545 VRBLZQPTWBRDKL-YHYXMXQVSA-N 319.162 1.977 0 1 DDAF CCN(CC)C[C@@H](O)COc1cc2oc(=O)ccc2cc1OC 95588708 MDLLSCDUABOEIE-CYBMUJFWSA-N 321.373 1.883 0 1 DDAF CCN(CC)C[C@H](O)COc1cc2oc(=O)ccc2cc1OC 95588707 MDLLSCDUABOEIE-ZDUSSCGKSA-N 321.373 1.883 0 1 DDAF O=C(O)Cn1c(=O)c(Oc2ccc(O)cc2)nc2ccccc21 473085582 YHKZQAZZQGBHQG-UHFFFAOYSA-N 312.281 1.979 0 1 DDAF CNS(=O)(=O)c1cccc(Nc2ncnc3c2ncn3C)c1 473120537 OCDMHSPXGPLLAL-UHFFFAOYSA-N 318.362 1.015 0 1 DDAF O=C(O)CCc1nc(SCC(=O)Nc2ccccc2)n[nH]1 473123284 VBMLONOEAYYVRT-UHFFFAOYSA-N 306.347 1.553 0 1 DDAF O=C(O)[C@H]1C(c2nc3ccc4c(c3[nH]2)CCCC4)[C@@H]1C(=O)O 587971178 VSUXEQCLEJGONI-RYUDHWBXSA-N 300.314 1.941 0 1 DDAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nncn1N 587862512 BSMPMAZXPSMQOQ-UHFFFAOYSA-N 324.266 1.872 0 1 DDAF CCCCS(=O)(=O)N[C@H](c1nc2cncnc2[nH]1)C(C)C 586933823 YLEWCMWACZNFLF-NSHDSACASA-N 311.411 1.770 0 1 DDAF CC(C)c1nn(C)c2c1C1(CCN(C(=O)N(C)C)CC1)NCC2 962916033 WVDLSXPGXCJUEI-UHFFFAOYSA-N 319.453 1.662 0 1 DDAF O=C(O)c1ccccc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 13133473 MNYVHCVBIOFJSG-NOOOWODRSA-N 305.286 1.202 0 1 DDAF NCc1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2O)cc1 1857755507 NRZUXEUGLZGNLC-CQSZACIVSA-N 314.341 1.835 0 1 DDAF COc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1CC2 1857769517 SEVKBTNUUDEAMZ-UHFFFAOYSA-N 301.298 1.787 0 1 DDAF O=C(O)c1cccc2c1OB(O)[C@@H](Sc1cccnc1)C2 217043787 XATKQQKKQYIOQT-LBPRGKRZSA-N 301.132 1.895 0 1 DDAF COC[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)[C@@H](O)[C@@H]1O 2356307519 ZLOYZNUVMVDLNR-SCUASFONSA-N 319.323 1.552 0 1 DDAF Cc1n2c(c[n+]1C)[C@H](c1ccc(NS(C)(=O)=O)cc1)CCC2 26380210 NBAUUFSXYVMSHQ-HNNXBMFYSA-N 320.438 1.918 0 1 DDAF C[C@]1(CSc2ccccc2)OC(=O)C[C@@H]2[C@@H](C(=O)O)NC[C@@H]21 27413037 AWSVASKHVKUXFO-LMRQPLJMSA-N 321.398 1.773 0 1 DDAF CN1C(=O)[C@@H](NC(N)=O)N=C(c2ccccc2)c2ccccc21 27424672 KXDJJMGAPCTCPV-OAHLLOKOSA-N 308.341 1.495 0 1 DDAF COc1cc(O)c2c(c1O)O[C@H](c1ccccc1)[C@H](O)C2=O 14728426 FKUVVMRZLSYJPP-HUUCEWRRSA-N 302.282 1.784 0 1 DDAF biogenic COC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2 195452556 DOEYEWKFJDCWRZ-OIPACUDHSA-N 313.353 1.184 0 1 DDAF CN(C)CCN1Cc2n[nH]c(=O)c3cc(F)cc4[nH]c(c2c43)C1 146371264 RGSFQOXZZIAHAR-UHFFFAOYSA-N 315.352 1.421 0 1 DDAF C[C@]1(O)c2ccc3c(c2C(=O)c2occ(CCO)c21)CCC3=O 473127998 XQHKJDRMFLGXOP-SFHVURJKSA-N 312.321 1.744 0 1 DDAF Cc1cncc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12 586938969 MBTQUUAQDQZXTA-VIFPVBQESA-N 320.378 1.039 0 1 DDAF CC[C@@H]1CCCCN1C(=O)Cc1ccc2c(O)nc(O)nc2n1 587558487 SHONBCWOGFRUGW-LLVKDONJSA-N 316.361 1.770 0 1 DDAF CN(C)S(=O)(=O)c1ccc2[nH]c(/C=C/C=C\C(=O)O)nc2c1 587967841 JWMXMYAXJXLTQC-UZNMPDEFSA-N 321.358 1.467 0 1 DDAF CCCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1 169317319 PDFJIOYMUYVQRK-AWEZNQCLSA-N 309.410 1.956 0 1 DDAF CCOc1ccccc1C(=O)NN1C(=O)[C@@H]2CCCC[C@H]2C1=O 13133232 VRLISDJAFUYKAP-VXGBXAGGSA-N 316.357 1.905 0 3 DDAF COc1cc2oc(C)cc(=O)c2c(O)c1CC[C@H](O)C[C@@H](C)O 13385309 KGNHXSDZEFTYDT-KOLCDFICSA-N 322.357 1.880 0 1 DDAF biogenic CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1[C@H]2O 13606100 JWFPVMJOUHAGJP-CQSZACIVSA-N 303.339 1.274 0 1 DDAF Cc1c(C[C@H](C)O)c(=O)oc2cc(O[C@@H](C)C(=O)O)ccc12 2481324 TWAZIGQBBMCLCX-WPRPVWTQSA-N 306.314 1.877 0 1 DDAF COCC(=O)N1CC[C@@H]2COC(=O)N2c2cc(F)ccc2C1 2356290072 IZJDLUKUAJQBCT-GFCCVEGCSA-N 308.309 1.530 0 1 DDAF COC(=O)N[C@@H](CCc1ccccc1)C(C(=O)OC)C(=O)OC 8860536 JDKHWYAHPNHVNR-LBPRGKRZSA-N 323.345 1.306 0 1 DDAF O=C(O)c1cn2c3c(c(Cl)c(F)cc3c1=O)[S@@](=O)CC2 27524358 QXQDUQBYRNYAQG-HXUWFJFHSA-N 315.709 1.613 0 1 DDAF CC1=C/C(=C/CCCN2CCCC[C@@]23C=C(C)C(=O)N3)NC1=O 100883036 YMXRBZVJOJYAFJ-GQJZTYNYSA-N 315.417 1.985 0 1 DDAF CC(C)=CCc1cccc2[nH]cc(C[C@@H]3NC(=O)[C@H](O)[C@H]3O)c12 2356473771 PKZBNSLGSUGKQT-BHYGNILZSA-N 314.385 1.439 0 1 DDAF O=C(O)[C@](Cl)(Cc1cnc2ccccn12)P(=O)(O)O 72118243 PMNHLHHRLSBUCE-JTQLQIEISA-N 304.626 1.074 0 1 DDAF Cc1c(CNC(=O)[C@@H]2CNC(=O)N2C)cccc1C(F)(F)F 95565590 YAFYTEUTGDIFDN-NSHDSACASA-N 315.295 1.654 0 1 DDAF O=C([C@@H]1C[C@@H]2CCN(Cc3ccco3)C[C@H]2O1)N1CCCO1 96066257 CHTSFIGASQXQAA-AEGPPILISA-N 306.362 1.423 0 1 DDAF CC(C)(C)c1ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2n1 587970402 GTCKSVDTDDHZSW-ILWJIGKKSA-N 303.318 1.754 0 1 DDAF 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N=c1[nH]cc(N2CCN(c3cccc(C4CC4)c3)CC2)c(=N)[nH]1 1857534365 UYMUWMJUXQISKC-UHFFFAOYSA-N 310.405 1.506 0 1 DDAF Cc1cccc(C(=O)N2C[C@H]3[C@H](CC(=O)N4CCCC4)[C@H]3C2)n1 503757270 FWMWMSHFICAWIN-QKDCVEJESA-N 313.401 1.721 0 1 DDAF C[C@H](Sc1ccc2nnc(-c3cccnc3)n2n1)C(=O)O 4327907 YHCJENALTDGCDV-QMMMGPOBSA-N 301.331 1.752 0 1 DDAF CNC(=O)C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1 8605987 PUDCBEOAAFGPSN-UHFFFAOYSA-N 321.402 1.304 0 1 DDAF CC(C)NC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCCC1 2356297917 BCDNIZSGALHIFG-OAGGEKHMSA-N 308.470 1.500 0 1 DDAF CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)Cc1ccccc1 26951721 KDJAKBJRDJBEOI-CQSZACIVSA-N 303.358 1.742 0 1 DDAF COC[C@@H]1C[C@H](NCc2cn(C)c3ccccc23)[C@@H](O)[C@H]1O 2356622476 HEYJRRQTCFDMTP-YJOCZYATSA-N 304.390 1.025 0 1 DDAF CO[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2N(C)c1nccc(C2CCCC2)n1 2356751104 JEHXQPORHVURFN-WCVJEAGWSA-N 319.405 1.752 0 1 DDAF N=C1N(c2ccccc2)C(=O)[C@]23CCC[C@@H]2[C@]13N1CCOCC1 138361482 DZCNKGIVGMQFQD-WBAXXEDZSA-N 311.385 1.882 0 1 DDAF CC(C)(CO)[C@@H](O)c1nc2cc(Br)cnc2[nH]1 586901233 GGQKMNCQNQVCEK-QMMMGPOBSA-N 300.156 1.772 0 1 DDAF COCCNC(=O)c1cccc(Oc2cc(CN)ccn2)c1 1772641933 IUMJMWGBIFYVAC-UHFFFAOYSA-N 301.346 1.709 0 1 DDAF COC(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1 1857592793 MDOFTMQSKDNTLV-UHFFFAOYSA-N 311.384 1.826 0 1 DDAF NC(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccccn1 205703905 VTYIZNGQYCJQGY-UHFFFAOYSA-N 306.325 1.989 0 3 DDAF C[C@H](Cn1ccnc1)Cn1c(=O)[nH]c2cc(Cl)ccc2c1=O 26381446 LBWJVMNHUULPIE-SNVBAGLBSA-N 318.764 1.876 0 1 DDAF O=S(=O)(NCCc1ccccc1)c1ccc2c(c1)CNCC2 27982087 YNEIOZXULUJAGP-UHFFFAOYSA-N 316.426 1.853 0 1 DDAF COc1cccc(C2=C(Nc3ccc(O)cc3)C(=O)NC2=O)c1 27721027 DHAUWQSXQMMZGK-UHFFFAOYSA-N 310.309 1.880 0 1 DDAF C[C@@H](c1ccc(CC(=O)NCc2ccccc2)o1)N(O)C(N)=O 29565432 ABUXVEJMBFYGNK-NSHDSACASA-N 317.345 1.969 0 1 DDAF c1ccc(CO[C@H]2[C@@H]3OCCO[C@H]3O[C@H]3COCCO[C@H]32)cc1 2356557844 DKGXMMFABMSMNH-BIVLZKPYSA-N 322.357 1.128 0 1 DDAF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](OC(C)=O)[C@]3(C)[C@H](O)[C@@H]12 15115872 YVHZSHLHIUHLCM-CZMSSJBRSA-N 308.374 1.833 0 1 DDAF biogenic COC(=O)c1ccc(NC(=O)c2cc(O)ccc2O)c(O)c1 238760619 QKJXTDDURNMKEZ-UHFFFAOYSA-N 303.270 1.842 0 1 DDAF O=C(C[C@H]1SC(=O)NC1=O)Nc1nc2ccccc2s1 96916376 FCQHPSNMASGXIK-MRVPVSSYSA-N 307.356 1.977 0 1 DDAF CCn1cc(Br)c(Cc2nc3c(N)ncnc3[nH]2)n1 587000011 JIPCAZPKQPSQFK-UHFFFAOYSA-N 322.170 1.505 0 1 DDAF C[C@@]1(c2nc3c(O)ncnc3[nH]2)C=C(c2ccccc2F)NO1 587154057 CAEPJAYUMFBMBY-HNNXBMFYSA-N 313.292 1.989 0 1 DDAF O=c1oc2cc(O)ccc2cc1-c1ccc2c(O)nc(O)nc2n1 587564119 ZJJQNNCYCZTGQD-UHFFFAOYSA-N 323.264 1.915 0 1 DDAF Nc1nc(O)c2nc(-c3cnc4c(F)cccc4c3N)[nH]c2n1 587177014 ZFRPJZALDSARSA-UHFFFAOYSA-N 311.280 1.577 0 1 DDAF COc1ccc(S(=O)(=O)Cc2nc3cccnc3[nH]2)cc1 586920526 MFVCKSFTYNRBHM-UHFFFAOYSA-N 303.343 1.940 0 1 DDAF CC(=O)N[C@@H](Cc1nc2c(N)ncnc2[nH]1)c1ccc(C)cc1 587216562 FNUHJFBFZWPNAU-LBPRGKRZSA-N 310.361 1.663 0 1 DDAF CCNC(=O)c1cc2c(N3CCOC[C@H]3C3CC3)ccnc2[nH]1 1772598324 FISCDJNHPSVUNI-HNNXBMFYSA-N 314.389 1.928 0 1 DDAF c1cnc2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc2c1 1772606485 KAVBQMQVSKLSPO-KRWDZBQOSA-N 309.373 1.892 0 1 DDAF CC(=O)N1C[C@@H]2[C@H](C3CCN2CC3)N(C(C)=O)c2ccccc21 2502920 PSMSESDSYNREIH-MSOLQXFVSA-N 313.401 1.869 0 1 DDAF C[C@@]1(c2cccc(NC(=O)c3ccccn3)c2)COCC(N)=N1 113656373 FFUNHRRXZYUZCU-KRWDZBQOSA-N 310.357 1.937 0 1 DDAF CC1(C)[C@H](O)CC[C@]2(O)[C@@H]3CC[C@H](O)[C@H](C(=O)O)C3=CC[C@H]12 2356329673 JVSLBSRFOFQNDC-RHBIUNOYSA-N 310.390 1.316 0 1 DDAF C[C@@H]1CCC=C(CO)[C@H](O)C=C[C@](C)(O)CCC(=O)O[C@@H]1C 2356510810 MLEVXUBGKNGNIW-SMKXDYDZSA-N 312.406 1.715 0 1 DDAF CCC[C@H](O)C[C@@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1 2356733233 HAVDCISWEFIHPB-CMPLNLGQSA-N 308.330 1.659 0 1 DDAF c1ccc2c(c1)CC[C@H](CNCCCCNC1=NCCCN1)O2 26580001 ZBWDRJBBOGZQBI-MRXNPFEDSA-N 316.449 1.689 0 1 DDAF CC(=O)O[C@@H]1C=C(C)C2=CC[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12 70457426 ZUUPMDVKQQZCLY-HPMMKSJPSA-N 306.358 1.753 0 1 DDAF biogenic,in-vitro C[C@@H]1CC[C@H](O)CCC(=O)O[C@H](C)CC[C@H](O)CCC(=O)O1 139086740 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DDAF N#CN1CC[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1 36388042 CTSPVUQNMVWMFM-SNVBAGLBSA-N 319.308 1.539 0 3 DDAF Nc1nc(Cl)cc(N2Cc3ccccc3C[C@H]2C(=O)O)n1 82060634 CKKCQVOESASOHK-JTQLQIEISA-N 304.737 1.728 0 1 DDAF COC(=O)[C@@H](O)c1ccc(OC)c(I)c1 40753607 ZOAQOIVQKXGQRI-VIFPVBQESA-N 322.098 1.506 0 1 DDAF CCc1cnc(N2CC[C@H]3[C@H]2CC(=O)N3c2cccnc2)nc1 96184096 RZTKVJBSDRJRNX-LSDHHAIUSA-N 309.373 1.818 0 1 DDAF COc1ccc(NC(=O)CNC(=O)Cc2cccc(O)c2)cc1 473113909 KSBHVVAQZSSFMJ-UHFFFAOYSA-N 314.341 1.698 0 1 DDAF NC(=O)[C@@H]1O[C@@H]1C(=O)Nc1ccc(Br)c(Cl)c1 299857610 FQJALHVQVRBZAV-SFYZADRCSA-N 319.542 1.294 0 1 DDAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccnc(O)c2[nH]1 587223195 AJGSVKWINRJTFX-SNVBAGLBSA-N 312.329 1.747 0 1 DDAF COc1cc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cn1 587204242 NZTXUYXWRTZBCL-SNVBAGLBSA-N 319.365 1.045 0 1 DDAF CS(=O)(=O)Nc1ccc(-c2nc3c(O)nccc3[nH]2)cc1 586951293 WAGBCVMZSMSYJV-UHFFFAOYSA-N 304.331 1.702 0 1 DDAF CN(C)S(=O)(=O)c1ccc(-c2nc3nccc(N)c3[nH]2)o1 586930891 JTZUKEYNYPDRLP-UHFFFAOYSA-N 307.335 1.050 0 1 DDAF Cc1nc(N(C)C)ncc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587194558 JQCHEUUJISILJW-UHFFFAOYSA-N 304.745 1.202 0 1 DDAF CC(=O)OC[C@H]1O[C@@H](Sc2ccccn2)C=C[C@@H]1OC(C)=O 5498748 WEJNVQBVBINUNA-GUTXKFCHSA-N 323.370 1.950 0 1 DDAF Cn1c(=O)[nH]c2cc3cc(OCCCC(=O)O)ccc3nc21 13725589 TYIYGOSMJKKDIW-UHFFFAOYSA-N 301.302 1.658 0 1 DDAF NS(=O)(=O)c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1 1857765589 PDPKSXHDYDEAIW-CVEARBPZSA-N 302.399 1.980 0 1 DDAF O=C1NC2=C(C(=O)OC2)[C@H](c2ccc(OC(F)(F)F)cc2)N1 1344538 LCLDUCOWPFZKPL-JTQLQIEISA-N 314.219 1.750 0 3 DDAF O=C(COCc1ccccc1)N1CCN(c2cccnc2)CC1 66122974 IPSMTAHNWHPVQS-UHFFFAOYSA-N 311.385 1.947 0 1 DDAF OC/C=C/c1cn(C[C@@H]2Cc3c([nH]c4ccccc34)CN2)nn1 64527134 CNSOTXFGQAKIBB-OOPCZODUSA-N 309.373 1.479 0 1 DDAF CC(C)=CCC/C(C)=C\CSC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 26479909 YRKXLOBOJMYAPP-SWDWWXGYSA-N 315.479 1.467 0 1 DDAF CC(=O)N[C@@H](CSC(=O)Nc1ccc(F)cc1)C(=O)O 66258706 DADQNZXCYJIYTE-JTQLQIEISA-N 300.311 1.680 0 1 DDAF O=C(NCCc1ccncc1)C1=CCC[C@@H]1C(=O)N1CCCC1 40822329 BPVGFUXSTDGMGM-INIZCTEOSA-N 313.401 1.699 0 1 DDAF O=C1c2c(cc(O)c(O)c2O)OC[C@H]1Cc1ccc(O)cc1 14811036 APKVASRNWQNFEN-SECBINFHSA-N 302.282 1.943 0 1 DDAF biogenic Cc1cnc(N2CCSCC2)nc1N[C@@H]1CCSC1=O 82202168 YXNAHOSHSPEOAM-SNVBAGLBSA-N 310.448 1.782 0 1 DDAF CN1CC(=O)N=C1NC(=O)Nc1cc(Cl)cc(Cl)c1 49778212 HDRYSUXNFJAISR-UHFFFAOYSA-N 301.133 1.943 0 1 DDAF CC(C)C[C@H](NC(=O)N[C@@H](C(=O)O)c1cccc(O)c1)C(=O)O 45367384 FBWCLPCRWPTHLF-NWDGAFQWSA-N 324.333 1.316 0 1 DDAF CC(C)CNc1nccc(NCCNc2ccnc(N)n2)n1 96906131 YCYCFVJENBWWLU-UHFFFAOYSA-N 302.386 1.441 0 1 DDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(C(=O)O)cc2[nH]1 587256471 JPYKWSYJYORGJR-SNVBAGLBSA-N 319.361 1.863 0 1 DDAF CC1(C)OC(=O)C(c2nc3ccc([C@@H](N)N=O)cc3[nH]2)=C1N 587255236 KARAEHZMPPHDSQ-NSHDSACASA-N 301.306 1.292 0 1 DDAF CCCc1c(O)ccc2c1O[C@@](C)(CC[C@H](N)C(N)=O)CC2=O 587473554 XLURSCMDWIYWNP-SJCJKPOMSA-N 320.389 1.661 0 1 DDAF COC(=O)[C@@H]1C(C)(C)CC(=O)C[C@@]12NCCc1ccc(O)cc12 963344096 YKEPOCADPAUCAJ-QAPCUYQASA-N 317.385 1.912 0 1 DDAF Nc1c(C2=NCCCN2)cnn1-c1ccc(Br)cc1 1857545304 MAKAQDDIXHMURF-UHFFFAOYSA-N 320.194 1.957 0 1 DDAF Nc1ncc([C@@H]2CCNC(=O)c3[nH]cc(Br)c32)[nH]1 14616996 GUEAIKUGJDAITI-YFKPBYRVSA-N 310.155 1.348 0 1 DDAF biogenic CN1CCc2ccc(OCCCN3CC[C@@H](O)C3)cc2C1=O 1857611023 MCTLRAJYVRLAPA-CQSZACIVSA-N 304.390 1.150 0 1 DDAF COc1cc(O)cc2c1[C@H](c1ccc(CO)o1)N[C@H](C(=O)O)C2 2356400684 HAPVNJICPYYZHE-NHYWBVRUSA-N 319.313 1.174 0 1 DDAF COc1cccc(Cn2cccc2C(=O)CC(=O)C(=O)O)c1 28528872 TUFBIBBCVNZKMR-UHFFFAOYSA-N 301.298 1.772 0 1 DDAF O=C(O)CNC(=O)c1ccccc1[131I] 100522171 CORFWQGVBFFZHF-AKGSDVBQSA-N 309.073 1.106 0 1 DDAF in-man CC[C@@H](C)[C@@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 69485923 BVRPESWOSNFUCJ-VCTAVGKDSA-N 317.389 1.653 0 1 DDAF endogenous,in-vitro Cc1cnc(N2CCN(c3ncccn3)CC2)nc1NC(C)C 82203081 AHLJUGSELDPSBW-UHFFFAOYSA-N 313.409 1.722 0 1 DDAF C[C@H]1CNC(=O)CCN1Cc1cc(=O)c2cccc(F)c2[nH]1 92099522 VPPFJGPTOJSZDY-JTQLQIEISA-N 303.337 1.378 0 1 DDAF O=C(C1CCC1)N1C2CCC(O)(CC2)[C@@H]1CN1CCOCC1 299851373 FUMDZOFMGLTNIE-CKDBGZEDSA-N 308.422 1.003 0 1 DDAF COC(=O)CC[C@H](N)c1nc2cncc(Br)c2[nH]1 587258634 PRVRXLMDDIGVHC-ZETCQYMHSA-N 313.155 1.673 0 1 DDAF CC(C)(C)CN1CCC[C@](O)(CNCc2ccncc2)C1=O 12435091 LDJFVMHIBKNLMT-KRWDZBQOSA-N 305.422 1.571 0 1 DDAF O=C(O)Cc1ccc(Cn2cnc3c2NC=NC[C@H]3O)cc1 13807530 HMGNIGRXYXZJKK-GFCCVEGCSA-N 300.318 1.046 0 1 DDAF COC(=O)N[C@@H](/C=C\c1ccccc1)[C@@H](C(C)=O)C(=O)OC 169338866 UGRJGXUZAFZMOI-UCFRMXPJSA-N 305.330 1.803 0 1 DDAF NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CO)C[C@H]2CS1 169711642 XWTBXUVJQZBSOM-HNXYLICVSA-N 314.357 1.619 0 1 DDAF CC(C)C(=O)N(C)c1cccc(C(=O)N[C@@H]2CCN(C#N)C2)c1 1857600715 KIRYUEKURHFSGX-CQSZACIVSA-N 314.389 1.591 0 1 DDAF CCCC(=O)N[C@H](CC(=O)c1cc(OC)ccc1N)C(=O)O 13558621 PGIKZSXORYBZMW-GFCCVEGCSA-N 308.334 1.220 0 1 DDAF C[C@@]1(C(=O)N2CCOCC2)CON=C1c1cccc(Cl)c1 772243 AXFURKYNIWBEDK-OAHLLOKOSA-N 308.765 1.939 0 1 DDAF CC(=O)O[C@H]1C[C@](C)(O)c2coc(C)c2[C@@H]2OC(=O)[C@H](C)[C@@H]12 100825885 KOUVNGDGNNAPQW-PWPGCIMLSA-N 308.330 1.981 0 1 DDAF endogenous,in-man NCCCC[C@H](NCc1cccc(-c2cccnc2)c1)C(N)=O 230471048 HSVQHUWOLRPWEF-KRWDZBQOSA-N 312.417 1.821 0 1 DDAF in-vitro Cn1c(=O)c2c(cc(/C=C/c3ccc(F)cc3)n2C)n(C)c1=O 95597315 IRRLLWAWPFWSBH-RMKNXTFCSA-N 313.332 1.885 0 1 DDAF CC(=O)NC[C@@H]1C(=O)O[C@H]2[C@H]1CCC(C)=CCC[C@@]1(C)O[C@@H]21 299806584 AETACSMBICRTEP-WNZSCWOMSA-N 307.390 1.958 0 1 DDAF COC(=O)c1ccc2nc(-c3cccc(NC(N)=O)c3)[nH]c2n1 587241476 DNLVTWBUZGUWHF-UHFFFAOYSA-N 311.301 1.902 0 1 DDAF COC(=O)c1cc2nc(-c3nnn(C)c3C(F)F)[nH]c2cn1 587128297 IZSFIEFRSCMJCG-UHFFFAOYSA-N 308.248 1.478 0 1 DDAF O=C(O)[C@]1(CO)c2ccsc2CCN1Cc1cccnc1 963017042 VTRYXYJDEHYAEI-HNNXBMFYSA-N 304.371 1.474 0 1 DDAF COc1cc(/C=C/C(=O)N2CCC=CS2(=O)=O)cc(OC)c1 1772584826 AFLYIHAEOOTVIN-AATRIKPKSA-N 323.370 1.793 0 1 DDAF NS(=O)(=O)Oc1ccc2c(c1)C(=O)C[C@@H](c1ccccc1)O2 13491343 WMNMPRUFWXVLJL-HNNXBMFYSA-N 319.338 1.975 0 1 DDAF O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NCc1cccs1 423023 XFSGBTLKUYMGRO-UHFFFAOYSA-N 321.383 1.129 0 1 DDAF O=C(N=c1[nH]cc[nH]1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O 29229420 XPNJIZVFJJOVMN-UHFFFAOYSA-N 322.246 1.944 0 1 DDAF CSc1ccc(OCc2ncc(S(=O)(=O)O)n2C)cc1 66077006 MAQLFEHNJIFODO-UHFFFAOYSA-N 314.388 1.968 0 1 DDAF O=Cc1ccn(-c2cc3c(=O)n(O)c(O)nc3cc2Cl)c1 34633888 DLPFJGKTIYXPKE-UHFFFAOYSA-N 305.677 1.596 0 1 DDAF CC(=O)OC1=C[C@@H](COC(=O)c2ccccc2)OC(=O)C=C1 33832140 YQQVJWLMJNRFKQ-AWEZNQCLSA-N 302.282 1.772 0 1 DDAF Nc1ccc2c(N3CCCCC3)cc(N3CCNCC3)nc2n1 98085050 HKMURUKICPVQHW-UHFFFAOYSA-N 312.421 1.612 0 1 DDAF CC(C)n1c(=O)ccc2cnc(NC3CCN(C)CC3)nc21 473123277 UZWNSXOFEBEQAU-UHFFFAOYSA-N 301.394 1.879 0 1 DDAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4c(O)nc(O)nc4[nH]1)(C3)C2 587970148 ZUDQPYWDEKJKBZ-DIZVDGNNSA-N 300.318 1.411 0 1 DDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CN=CNC2=O 587597782 WHOWNRALKWGSQR-SUMWQHHRSA-N 324.292 1.251 0 1 DDAF CCn1ncc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1F 963513115 YJYMJLLNGBEIMT-SMDDNHRTSA-N 319.336 1.744 0 1 DDAF CC(C)c1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2 205471964 RTMLXSAEKOYYRI-CQSZACIVSA-N 301.434 1.993 0 1 DDAF CSc1nc(OC[C@H](O)CNC(C)(C)C)c(C(N)=O)s1 27754246 GBNVBPOAJQNALY-SSDOTTSWSA-N 319.452 1.092 0 1 DDAF O=c1c2ccccc2ccn1C[C@@]1(O)C[C@H]2NCCC[C@@H]2O1 26576153 CDWCPJMXYFNMJW-HLLBOEOZSA-N 300.358 1.231 0 1 DDAF CC(C)(C)n1nnnc1[C@@H](c1cccnc1)N1CCOCC1 26438626 MJHZYNYCTPNEQE-CYBMUJFWSA-N 302.382 1.245 0 3 DDAF Cc1ccc2c(c1)nc1n2[C@H](CNCc2nccn2C)COC1 2356599469 AUOMUFKXKZASKO-CYBMUJFWSA-N 311.389 1.939 0 1 DDAF CO[C@@H]1CC[C@@]23c4cc5c(cc4CN(C[C@@H]2O)[C@@H]3C1)OCO5 15266217 OFWKNXOJPAYNFO-JKEMJCCQSA-N 303.358 1.411 0 1 DDAF biogenic O=S1(=O)c2ccc(Br)cc2O[C@H]2CCN1C2 72121374 OSAUZUYFVLJNAL-QMMMGPOBSA-N 304.165 1.605 0 1 DDAF Cc1nn(N2C=c3ccccc3=CC2)c(O)c1-c1ccccc1 73223601 BJPKUNCAFZASKX-UHFFFAOYSA-N 303.365 1.734 0 1 DDAF CC(C)(C)CC(C)(C)NC(=O)CCCn1ccc(=O)[nH]c1=O 84668669 GANUBURLFOCNRN-UHFFFAOYSA-N 309.410 1.648 0 1 DDAF O=[S@@](c1ccccc1)[C@H]1C[C@@H]2CC3(CC[C@]21O)OCCO3 195524336 LFDNYAPGGVCAIS-LNRRLMASSA-N 308.399 1.841 0 1 DDAF Nc1nc(NC2CCNCC2)sc1C(=O)c1cccnc1 96905493 LUOHMPYWZZBJBQ-UHFFFAOYSA-N 303.391 1.515 0 1 DDAF Cn1cc(CN2C[C@H]3CCCO[C@@H]3[C@H](N3CCCC3=O)C2)cn1 299843169 NQDUGSGZXMPCOB-INMHGKMJSA-N 318.421 1.022 0 1 DDAF NCCOCc1nc2cc(Br)cc(C(=O)O)c2[nH]1 587245418 RAPQJPPSDUIRQM-UHFFFAOYSA-N 314.139 1.499 0 1 DDAF Nc1ncn(CC(=O)n2nc3cc2Oc2ccc(F)cc2-3)n1 587875171 HFWGKXGFPPZQAP-UHFFFAOYSA-N 300.253 1.309 0 1 DDAF COC(=O)C1=CN(C)C(=O)C[C@]12NCCc1c2sc(C)c1C 963018094 DSMRFIOWANDRPV-INIZCTEOSA-N 320.414 1.625 0 1 DDAF OCCNc1nc(=Nc2ccc(F)c(F)c2)nc2[nH][nH]cc1-2 1772632044 XJVJJXYYEKFWEV-UHFFFAOYSA-N 306.276 1.152 0 1 DDAF CC(C)c1c(Cc2ccccc2)n(COCCO)c(=O)[nH]c1=O 5963343 XPEZSTNPEXHVSG-UHFFFAOYSA-N 318.373 1.217 0 1 DDAF NS(=O)(=O)c1ccc(O)c(NC(=O)NCc2ccccc2)c1 1857654141 VCGBCYMMTUTXAK-UHFFFAOYSA-N 321.358 1.361 0 1 DDAF C[C@@H]1OC(=O)C=C[C@](C)(O)C=C[C@@H](O)C(CO)=CCC[C@H]1C 2356515207 FIUBGCOVROHRBS-IARIHHJXSA-N 310.390 1.491 0 1 DDAF CCSc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 66111503 WATZUHWUBCGPLK-UHFFFAOYSA-N 306.305 1.900 0 1 DDAF CC(=O)O[C@H]1C[C@@H](C)[C@@H]2[C@@H](O)OC[C@@]3(C)CC(C)(C)[C@H]1[C@]23O 40918198 QUGYVDURDBEQRB-CJNHKLDISA-N 312.406 1.706 0 1 DDAF CCCn1c(Cn2cc(F)c(O)nc2=O)nc2ccccc21 653827891 BCSYKLHRZSGWEV-UHFFFAOYSA-N 302.309 1.896 0 1 DDAF COC1=COC(CO)=C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455524 NZPSBROGVRLWRG-PXAZEXFGSA-N 316.309 1.576 0 1 DDAF CC(=O)OC[C@H]1O[C@H](Sc2ccccn2)C=C[C@@H]1OC(C)=O 17187609 WEJNVQBVBINUNA-GZBFAFLISA-N 323.370 1.950 0 1 DDAF CN(C(=O)N1CCO[C@H](c2ccccc2)C1)[C@@H]1CCN(C#N)C1 1857600376 JUYNZYKPGFMBGM-CVEARBPZSA-N 314.389 1.667 0 1 DDAF O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NCc1ccco1 1504730 SCVYNRLJUSIMCQ-UHFFFAOYSA-N 300.274 1.854 0 1 DDAF COCC(=O)NC[C@@H]1Cn2c(-c3ccc(F)cc3)cnc2CO1 2356299052 UEDVCDIOMRPJJV-CYBMUJFWSA-N 319.336 1.351 0 1 DDAF COC(=O)CNC(=O)[C@]1(C)C=CC2(CCCCC2)N1C(=O)OC 7992830 SFHITAVSJVORNR-HNNXBMFYSA-N 324.377 1.375 0 1 DDAF COC(=O)[C@@H]1C[C@@H]2c3c(c4ccccc4n3C)C[C@@H](C1=O)N2C 105484990 WNXNUATXQPWONG-YUELXQCFSA-N 312.369 1.838 0 1 DDAF CCCCN1[C@@]2(CC(O)=NC2=O)c2ccccc2S1(=O)=O 27521300 ICWQTDAUTNLOAH-AWEZNQCLSA-N 308.359 1.573 0 1 DDAF NN(CCS(=O)(=O)c1ccccc1)c1nc2ccccc2o1 29464054 HRTFMJWDWIYJKI-UHFFFAOYSA-N 317.370 1.982 0 1 DDAF CO[C@@]12CC[C@@]3(CO1)[C@@H]1CCC[C@H](O)[C@@H]1C[C@@H]1OC(=O)[C@@]2(C)[C@H]13 2356610850 ABTVKQSARLIFSE-KTNQRPEXSA-N 322.401 1.868 0 1 DDAF CC(C)N1CC2(CN(Cc3ccccc3)C[C@H]3COCCN32)C1 2356753794 GWXXVICDXUYBGX-SFHVURJKSA-N 315.461 1.666 0 1 DDAF O=C(Nc1ccc2[nH]c(=O)c(=O)cc(O)c2c1)C(F)(F)F 27524381 RNQLJMOISXIUIK-UHFFFAOYSA-N 300.192 1.095 0 1 DDAF Cc1ncc(C)n2nc(/C=C/c3nc(N(C)C4CC4)nn3C)nc12 217410066 AHYQUAULWZHWLR-BQYQJAHWSA-N 324.392 1.639 0 1 DDAF CO[C@@H]1CCC(=O)N1[C@@H]1C=C(COC(=O)c2ccc[nH]2)CO1 13378984 BPMLAWBYBLOCCU-KGLIPLIRSA-N 306.318 1.049 0 1 DDAF biogenic CC(C)Oc1cc(N2CCOCC2)nc2c(C(N)=O)nccc12 1911583548 NJBQMRIGWFBEHN-UHFFFAOYSA-N 316.361 1.353 0 1 DDAF N[C@H](C(=O)O)[C@H](Cc1cccc(Br)c1)C(=O)O 40833635 LJINNJANIFOCAG-IUCAKERBSA-N 302.124 1.104 0 1 DDAF COc1ccc(/C=C/C(=O)NC2=NCCS2)c(OC)c1OC 95771515 WOFPTWCNCKITOC-FNORWQNLSA-N 322.386 1.945 0 1 DDAF Fc1ccc(Cn2cc(NCCN3CCOCC3)nn2)cc1F 209673002 IHXGZVXMQKYCLA-UHFFFAOYSA-N 323.347 1.349 0 1 DDAF CC(C)(C)OC(=O)N1CCc2cc3c(O)nc(O)nc3nc2C1 587558020 ODLJQLKLGKWBHH-UHFFFAOYSA-N 318.333 1.729 0 1 DDAF O=C(O)[C@H](O)[C@H](O)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586894305 ZVNRARPRUWWJLP-JGVFFNPUSA-N 308.187 1.200 0 1 DDAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cn1 962918452 HUTNWGOYCVHCSW-ZFWWWQNUSA-N 302.305 1.918 0 1 DDAF Cc1csc2nc(CNC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)cn12 4033762 JNWQGDIZBYYIHC-VXGBXAGGSA-N 319.386 1.987 0 3 DDAF CC=C(C)C(=O)N=c1ccn([C@@H]2CC[C@H](O)[C@@H](C)O2)c(O)n1 2356551221 VDMDVMLESNROMD-MDZLAQPJSA-N 307.350 1.041 0 1 DDAF COc1cc(C=CC(=O)NCCCC[C@H](N)C(=O)O)ccc1O 2356863682 VHOPIWUPYREUSE-LBPRGKRZSA-N 322.361 1.112 0 1 DDAF COC(=O)c1ccc2c3c(c(C[C@@H](C)O)cc2c1)C(=O)NC3=O 45258276 KSNNVHWJXRGDMQ-MRVPVSSYSA-N 313.309 1.433 0 1 DDAF O=C([C@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1)N1CCCCO1 96187297 JDEYLBGUCLJADZ-MGPQQGTHSA-N 318.377 1.157 0 1 DDAF COc1ccc(CC(=O)O[C@@H]2C[C@@H]3C[C@@H](O)[C@H](C2)N3C)cc1 238783084 BFWDDIDAJZHOEO-DMRZNYOFSA-N 305.374 1.377 0 1 DDAF O=C(C1CC1)N1Cc2n[nH]c(=O)c3cc(F)cc4[nH]c(c2c43)C1 146384805 MGLRPCROOKIUAR-UHFFFAOYSA-N 312.304 1.796 0 1 DDAF CN1CCO[C@@H]2CN(C(=O)c3ccc4[nH]ccc4c3)CC[C@@H]2C1 96082334 HEFNGEWGRHWKGZ-NVXWUHKLSA-N 313.401 1.961 0 1 DDAF CC[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]12)c1ccccc1 253636408 ZGWFGHLFROCFLB-XYJFISCASA-N 317.385 1.203 0 1 DDAF CN(C)C(=O)[C@H]1C[C@H]2[C@@H](CCN2Cc2ccc3c(c2)OCO3)O1 299843692 WORDFVWBRFMPCC-WOSRLPQWSA-N 318.373 1.235 0 1 DDAF Oc1nc(O)c2ccc(Cn3ccc(C(F)(F)F)n3)nc2n1 587368411 OQSCTYHJWHUTND-UHFFFAOYSA-N 311.223 1.700 0 1 DDAF CC1=C(c2ccc3c(O)nc(O)nc3n2)[C@@H](C)N2NN=NC2=N1 587556244 UWEMWSKYLHPIQS-ZCFIWIBFSA-N 312.293 1.113 0 1 DDAF Cn1cnc(-c2ncnc3c2cnn3CCN2CCCCC2)c1 207181385 GZBMRJWOXZRYBW-UHFFFAOYSA-N 311.393 1.713 0 1 DDAF O=c1ccc(S(=O)(=O)c2cc3cccc(Cl)c3[nH]2)n[nH]1 11536204 VOZMFKBTMUXWCT-UHFFFAOYSA-N 309.734 1.737 0 1 DDAF C[C@@](Cc1ccc(O)cn1)(NC(=O)c1ccccc1)C(=O)O 1656642 YIXXWMUXDIATSB-INIZCTEOSA-N 300.314 1.603 0 1 DDAF C[C@H](O)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 59304588 WYTJZJPVCDWOOI-KANYHAFZSA-N 311.385 1.492 0 1 DDAF CCCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 100886043 TXVLZZURLLFWIE-QDEZUTFSSA-N 305.374 1.664 0 1 DDAF Cc1ccc(-c2cc(NO)c(C(=O)NCCO)c(=O)o2)cc1 103238553 RSIKGQBSKIAVQB-UHFFFAOYSA-N 304.302 1.138 0 1 DDAF O=c1c2c(O)c(O)cc(=O)n2ccn1Cc1ccc(F)cc1 28825266 FIZLYPSCDVIWPS-UHFFFAOYSA-N 302.261 1.060 0 1 DDAF Oc1ccc2c(c1)O[C@H](O)[C@@]1(O)c3cc4c(cc3O[C@H]21)OCO4 2356786106 YZFWLKNHOXMZIE-OWCLPIDISA-N 316.265 1.153 0 1 DDAF COC1=C[C@]23CCCN2Cc2cc4c(cc2C[C@H]3[C@H]1O)OCO4 2356859590 SVZNFSDZGADOFA-VHSSKADRSA-N 315.369 1.827 0 1 DDAF O=S1(=O)C[C@@H](N2CCCCC2)CN1CCc1ccccc1 72138559 DIPAICNDAXDRKP-INIZCTEOSA-N 308.447 1.729 0 3 DDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccn1 195302104 UHGLPQCRVSPWKI-FKGLVLAHSA-N 311.341 1.217 0 1 DDAF O=C(NCC1CC1)[C@H]1C[C@H]2OCCN(Cc3cccnc3)[C@@H]2C1 299843265 PMKRUOMZDVRWSQ-BRWVUGGUSA-N 315.417 1.587 0 1 DDAF O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OCc2ccc3sccc3c2)C1 653882348 NARPVYIWMVNSQH-UMVBOHGHSA-N 320.366 1.923 0 1 DDAF N=c1[nH]c2nc(-c3cc(N)cc(C(=O)O)c3)nc-2c(Cl)[nH]1 587248670 APPSZHJCEGQAGT-UHFFFAOYSA-N 304.697 1.318 0 1 DDAF CC[C@]1(c2ccccc2OC)C(=O)N(C(=O)OC)N1C(=O)OC 15924777 YRNJONZVJQRSLC-HNNXBMFYSA-N 322.317 1.893 0 3 DDAF C[C@@H]1C[C@H]2OC(=O)[C@@H](CN(C)C)[C@H]2[C@H](O)[C@]2(C)C(=O)CC[C@@H]12 169322502 QDVNUCQOUKYEBI-CPAPEZDKSA-N 309.406 1.092 0 1 DDAF COC(=O)c1ccc([C@]2(O)c3ccccc3C3=NCCN32)cc1 13491058 WKJZOJADNKIDDQ-SFHVURJKSA-N 308.337 1.742 0 1 DDAF Oc1ccc([C@@H]2OC[C@H](O)[C@@H](c3ccc(O)cc3)[C@H]2O)cc1 2356419313 NMAKNUBSPANVCK-HZMVEIRTSA-N 302.326 1.675 0 1 DDAF Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1 4019454 VKKJUZODTIMMGO-VZAMPYOESA-N 312.369 1.965 0 1 DDAF CC[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1OCC(=O)O 27633117 CRLZIWXIPQQXCB-SMDDNHRTSA-N 306.318 1.192 0 1 DDAF C[C@@H]1CCC(=O)CCC(=O)O[C@H](C)CC[C@@H](O)C=CC(=O)O1 2356550958 WCNKBOWCFNTFNP-YRGRVCCFSA-N 312.362 1.690 0 1 DDAF C[C@]1(O)CC(=O)c2c(ccc3c2[C@H](O)c2cccc(O)c2C3=O)C1 2356808021 YJLOADGQCXRQCJ-RTBURBONSA-N 324.332 1.898 0 1 DDAF CC(C)[C@@H]1CC[C@](O)(CCl)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12 4631985 BJGUEPXNQKBVBW-YFCNSXCBSA-N 316.781 1.823 0 1 DDAF biogenic CC(C)C1=C[C@H]2[C@@H](CC[C@@]2(C)O)[C@](O)(CS(=O)(=O)O)CC1 33833856 ATJUNJLOOOPBEA-LXTVHRRPSA-N 318.435 1.759 0 1 DDAF biogenic,in-vitro CC(C)Oc1cc(OCCN(C)C)nc(OCCN(C)C)n1 40395244 HPFGBECEMPCCLY-UHFFFAOYSA-N 312.414 1.145 0 1 DDAF Cc1ccc2c(c1)CCCO[C@]21O[C@H](CCO)C[C@H](O)[C@H]1O 199354667 ATDRJDPTMFMVAP-XBVQOTNRSA-N 308.374 1.004 0 3 DDAF CO[C@@H]1C[C@](C)(NC(C)=O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O1 254143436 IIDBUHOVDWBGLE-ALYAQQCSSA-N 321.373 1.757 0 1 DDAF Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1 653805775 LLKBHELQOUHBSH-UHFFFAOYSA-N 324.428 1.942 0 1 DDAF CN1CCc2cnn(C)c2[C@]1(CC1OCCO1)c1ccco1 963956607 ZBHUCYKFEAVFRG-INIZCTEOSA-N 303.362 1.508 0 1 DDAF O=C(C1CCCCC1)n1nc(Br)c(O)nc1=O 1857601733 PJKJOZFAOCUTSR-UHFFFAOYSA-N 302.128 1.327 0 1 DDAF O=C(CSc1nc(O)[nH]c2ncnc1-2)Nc1ccccc1 18164947 JMYMHRKIRMZJLE-UHFFFAOYSA-N 301.331 1.741 0 1 DDAF COc1cc(CNC(C)=O)ccc1OC[C@H](O)CNC(C)(C)C 169335408 DXXNUACROZRLKS-CQSZACIVSA-N 324.421 1.459 0 1 DDAF Cc1ccccc1[C@H]1CCN(CCNC(=O)Nc2nc[nH]n2)C1 20907463 BSWZOCSFLOHWTN-ZDUSSCGKSA-N 314.393 1.724 0 1 DDAF O=C(O[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1ccccc1 28642451 AUZLGSLFWPGXAA-STQMWFEESA-N 306.387 1.107 0 1 DDAF CC(=O)O[C@H]1[C@@H]2[C@](C)(CC[C@H]1C(C)(C)O)C(=O)CC[C@@]2(C)O 2356505421 DZDNPOJNGAMWJD-TXNBRISYSA-N 312.406 1.835 0 1 DDAF CC=C1C[C@H]2[C@@H](OC)Nc3cc(O)c(OC)cc3C(=O)N2C1 2356625650 UQVNRKBFAXNOGA-SWLSCSKDSA-N 304.346 1.960 0 1 DDAF C[C@H]1C[C@@H](C)C[C@@H]2[C@H](O)[C@H](O)[C@@H](C)[C@@](O)(C=CC=CC(=O)O)[C@H]12 2356761170 NAXMPIYZDKZMMN-HSJPNABJSA-N 324.417 1.584 0 1 DDAF CC[C@H](C)[C@H](CO)NCCCn1cnc2c(OC)ncnc21 61922637 QURHZTGYVRXRRI-RYUDHWBXSA-N 307.398 1.222 0 3 DDAF c1ncc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)cn1 45374912 UHVCBLPINYVBIX-UHFFFAOYSA-N 322.372 1.964 0 1 DDAF C[C@H](C1CC1)N(C)C(=O)[C@H]1CC[C@H](c2ccccn2)NC1=O 618013597 UZQSAGHPNCALAS-OSAQELSMSA-N 301.390 1.906 0 1 DDAF COC(=O)c1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2n1 586925443 ZSCIGVXCWMEJMD-UHFFFAOYSA-N 323.374 1.602 0 1 DDAF CCS(=O)(=O)c1cccc(Cc2nc3ccnc(N)c3[nH]2)c1 586922640 XZYUZTWLACGROE-UHFFFAOYSA-N 316.386 1.925 0 1 DDAF N=c1[nH]c2nc(Cc3csc4nccn34)nc-2c(Cl)[nH]1 587040427 LGWXLKNSCVTGHC-UHFFFAOYSA-N 305.754 1.670 0 1 DDAF Cc1cc2nc([C@H](O)[C@@H](O)CO)[nH]c2cc1Br 586891973 RQNACKSKOWXGJA-VHSXEESVSA-N 301.140 1.020 0 1 DDAF CCc1cc(Nc2cc(=O)n(C/C=C/CO)c(=O)[nH]2)ccc1C 13674931 IMDAJEOKIGAVFD-SNAWJCMRSA-N 315.373 1.700 0 1 DDAF O=C([C@H]1Cc2c(sc3ccccc23)CN1)N1CCNCC1 13833814 QVENJQPAKZCABD-CYBMUJFWSA-N 301.415 1.347 0 1 DDAF OC[C@H]1[C@@H]2C[C@@H]3[C@@H]1CO[C@H]3[C@H]2n1cnc2c(Cl)ncnc21 169344675 KXQQYKVZAZPNAG-RZPBMWDBSA-N 306.753 1.294 0 1 DDAF C/C=C\C(C)=C/[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 5409553 ATUBIBZJAGAIBW-RFDIMRLFSA-N 307.390 1.908 0 1 DDAF O=C(Cn1ncn2cccc2c1=O)NCc1cccc(Cl)c1 6799475 FNSYTXABIWOAGP-UHFFFAOYSA-N 316.748 1.466 0 1 DDAF CCNC(=O)[C@]1(C)CCCN(C(=O)COCc2ccccc2)C1 61929211 LHOARGGQQKDZRL-GOSISDBHSA-N 318.417 1.968 0 3 DDAF CC(=O)O[C@@H]1CCN2CCC[C@@H]3C(=O)C[C@@H]4[C@H]1[C@@]32C[C@@H](C)[C@H]4O 2356539220 GTFUJLHSAUGZAA-JRALGIKKSA-N 321.417 1.379 0 1 DDAF C[C@@H](O)[C@@H]1C(=O)N2S/C(=C/C(=O)OC(C)(C)C)S[C@@H]12 26379351 DLENFYKPEDPEMB-DLZCNNAWSA-N 303.405 1.730 0 1 DDAF CC[C@H](O)[C@@H]1CC=C[C@H]2CC(=O)NCCCCNCCCN12 6440521 YBZUGUWOQLUNKD-JYJNAYRXSA-N 309.454 1.036 0 1 DDAF biogenic O=S1CCN(c2nccc(NCc3ccccc3)n2)CC1 71319158 QBYNDZKVDJVDOG-UHFFFAOYSA-N 302.403 1.657 0 1 DDAF CC(C)c1nc2nc(N(C[C@H](C)O)C[C@@H](C)O)ccc2[nH]c1=O 82231488 VFVDMDKFMKJKPS-PHIMTYICSA-N 320.393 1.010 0 1 DDAF CC(C)n1c(=O)c2ccccc2n1CC(=O)N1CCOCC1 95568727 YIKMCGBLHRTUMV-UHFFFAOYSA-N 303.362 1.243 0 3 DDAF CC(=O)O[C@@H]1C[C@](C)(O)c2coc(C)c2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 257466072 KOUVNGDGNNAPQW-UIPQIKBKSA-N 308.330 1.981 0 1 DDAF endogenous,in-man C[C@H]1CC[C@H](Oc2nc(N)c3c(=O)ccn(CCO)c3n2)CC1 299814812 GSMYBBBRIPQTLQ-XYPYZODXSA-N 318.377 1.324 0 1 DDAF CN(C)c1ccc(N2CCC(O)CC2)c(C(=O)O)c1C(=O)O 299818781 AEAIDSFLMYXTPP-UHFFFAOYSA-N 308.334 1.110 0 1 DDAF Nc1nc(O)c2nc(C(=O)Cc3ccc(Cl)cc3)[nH]c2n1 587072546 RWDORHLTNLMEIN-UHFFFAOYSA-N 303.709 1.720 0 1 DDAF COC(=O)[C@H]1CC(OC)=C[C@]12NCCc1c2c(C(C)C)nn1C 962912935 PUGJARIQPNNWOV-PXAZEXFGSA-N 319.405 1.608 0 1 DDAF NC(=O)c1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 1772603310 NCXSLSJEOUOJBB-UHFFFAOYSA-N 323.356 1.560 0 1 DDAF CCCn1c(=O)c2c(nnn2C2CCCC2)n(CCC)c1=O 12405685 AMSHQIJWLNTKFM-UHFFFAOYSA-N 305.382 1.690 0 1 DDAF CC[C@H](C)[C@H](N)C(=O)N1CC[C@@H](OC(=O)c2ccccc2)C1 13529470 UVDIAQJYRUQNNE-CFVMTHIKSA-N 304.390 1.818 0 1 DDAF CC(C)(C)NC[C@H](O)COc1cccc2c1C[C@@H]1OCO[C@@H]1C2 169319450 FVGBBIDHPVLWGE-XKQJLSEDSA-N 321.417 1.655 0 1 DDAF CC(C)Cc1n[nH]c(=O)c2c1nnn2Cc1ccccc1F 6746496 QSSIEQSCTVWMDS-UHFFFAOYSA-N 301.325 1.901 0 3 DDAF CN1CCN(C(=O)[C@H]2CC23CCN(C2CCOCC2)CC3)CC1 103244079 ZBLAOOSANUIXDB-MRXNPFEDSA-N 321.465 1.042 0 1 DDAF CN1C(C(=O)Nc2ccno2)=C(O)c2ccccc2S1(=O)=O 40375527 XBSGTDHXGRGICA-UHFFFAOYSA-N 321.314 1.174 0 1 DDAF O=C(O)C1=CS[C@@H]2/C(=C/c3cn4c(n3)CSCC4)C(=O)N12 34717638 UAILHDKDBBFHDN-STWLFGJUSA-N 321.383 1.354 0 1 DDAF COc1cc(O)c2c(c1)O[C@H]1c3ccc(O)cc3OC[C@]21O 14763289 ABLLSLSHQGLOPV-HOTGVXAUSA-N 302.282 1.820 0 1 DDAF biogenic CC(C)Cc1nc2nc(N3CCC[C@H]3CO)ccc2[nH]c1=O 82232169 PGNAPAFXZHSFJQ-NSHDSACASA-N 302.378 1.478 0 1 DDAF O=c1[nH]c(=S)[nH]c2nc(-c3ccc(Br)cc3)nn12 96282955 WDKXVHBRZIUUIK-UHFFFAOYSA-N 324.163 1.905 0 1 DDAF CS(=O)(=O)Nc1ccccc1Cc1nc2cncnc2[nH]1 586948450 GQHNJAMVWRVLOM-UHFFFAOYSA-N 303.347 1.315 0 1 DDAF O=C(Cc1ccc(Cl)cc1)c1nc2c(O)nc(O)nc2[nH]1 587071761 MZBCVTAUXSDUHZ-UHFFFAOYSA-N 304.693 1.843 0 1 DDAF CC(=O)O[C@H]1C=C[C@]2(CO1)NCCc1c(C(=O)O)cccc12 963130979 LYLGWMJNINWCLU-GOEBONIOSA-N 303.314 1.201 0 1 DDAF Cc1[nH]nc(O)c1[C@@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963238776 WHEVQNZNDWKBPU-UKRRQHHQSA-N 324.340 1.660 0 1 DDAF COC(=O)CCN1C(=O)c2c(C)nc3ccc(F)cc3c2C1=O 14947203 ZRLPRPSPBJMCES-UHFFFAOYSA-N 316.288 1.841 0 1 DDAF COC(=O)[C@H]1[C@@H](C(=O)Oc2ccccc2)C[C@H]2CC[C@@H]1N2C 27186821 QBYGRJQJEUUFHI-UNQGMJICSA-N 303.358 1.864 0 1 DDAF CC(=CCC[C@]1(C)[C@H](C(=O)O)C[C@H]1[C@@](C)(O)C(=O)O)C(=O)O 2356855054 QYTRYTIHFJMWRS-UNNXFLIFSA-N 314.334 1.360 0 1 DDAF CCCC[C@H](COCCOCCOCC(=O)O)CC(=O)O 2356875264 ZNWZJFNGNUAOCJ-LBPRGKRZSA-N 306.355 1.402 0 1 DDAF Nc1ncc(Cl)nc1CNC(=S)NCCc1ccccc1 71281395 BKRPAPSNFWJOIZ-UHFFFAOYSA-N 321.837 1.919 0 1 DDAF CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] 40848343 ACCMCHSYOAMMEV-UHFFFAOYSA-N 310.309 1.950 0 1 DDAF CC[C@@H]1Cn2c(c(NCCC(C)C)c(=O)n(CCOC)c2=O)N1 82207740 CFCHUSNCUOMOHO-GFCCVEGCSA-N 324.425 1.319 0 1 DDAF Cc1ccnc2[nH]c([C@@H](C)NS(=O)(=O)c3cnn(C)c3)nc12 586939918 UFOARAYGDGRKPF-SECBINFHSA-N 320.378 1.039 0 1 DDAF CCOC(=O)[C@@H]1COC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587407109 AHMAMCMCQLJPAG-ZBEGNZNMSA-N 305.330 1.491 0 1 DDAF Nc1ccccc1C(=O)OCc1ccc2c(O)nc(O)nc2n1 587556566 XPRWLMABLPOLNA-UHFFFAOYSA-N 312.285 1.375 0 1 DDAF N=Cc1c(O)n(-c2ccccc2)c(=O)n(-c2ccccc2)c1=O 169690050 MLBCYNOASRXFRE-UHFFFAOYSA-N 307.309 1.692 0 1 DDAF COc1ccc2c(OC(C)C)c(C(=O)Nc3nnn[nH]3)oc2c1 28089469 MFLJZASVFAWOHX-UHFFFAOYSA-N 317.305 1.994 0 1 DDAF O=C(NCC1CCNCC1)c1ccc(O)c2nc(C3CC3)[nH]c12 118654702 FOPKNXVYPWDCPH-UHFFFAOYSA-N 314.389 1.875 0 1 DDAF Cc1cccc(O[C@@H]2COCCN(C(=O)c3cnccn3)C2)n1 2356480684 MKLDTJHSRNJSJO-ZDUSSCGKSA-N 314.345 1.100 0 1 DDAF C[C@@H](CO)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)c1ccccc1 61921616 PNKKGRVSYMOJCT-QWRGUYRKSA-N 316.361 1.011 0 3 DDAF OCC=C1CN2CC[C@]34c5ccccc5N[C@H]3[C@@H](CO)[C@H]1C[C@@H]24 2356536373 TWZXGHUORNLMGZ-BYUHPEARSA-N 312.413 1.354 0 1 DDAF Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3ccc(F)c(F)c3c2n1 73163103 RQJVZSJGJIVCTA-BQBZGAKWSA-N 317.299 1.787 0 1 DDAF CNC1=NC(=O)/C(=C/c2c[nH]c3c(Br)cccc23)N1 84708735 SPRYLBSGZYATLJ-YHYXMXQVSA-N 319.162 1.977 0 1 DDAF COc1ccc2c3c1O[C@@H]1[C@@H](F)C=C[C@@]4(O)[C@@H](C2)NCC[C@]314 254201518 TZHVOBGLYHLKNY-PBXXMHPPSA-N 303.333 1.251 0 1 DDAF CCNC(=O)CCc1nc2c(F)cnc(Br)c2[nH]1 587230819 MYBRKKYDPQCAHL-UHFFFAOYSA-N 315.146 1.928 0 1 DDAF Cc1ccccc1NC(=O)Cc1ccc2c(O)nc(O)nc2n1 587556519 XLEFGEYJXRFXGZ-UHFFFAOYSA-N 310.313 1.926 0 1 DDAF Cc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)N3)oc2c1 205744618 ZZWOZHZSVXUNSZ-KRWDZBQOSA-N 311.389 1.972 0 1 DDAF Nc1c(O)nc(O)nc1C(=O)N[C@@H]1CC[C@H](c2ccccc2)C1 362321016 TXSXSGLGFDRHMM-WDEREUQCSA-N 314.345 1.536 0 1 DDAF O=S(=O)(CC1=N[C@H]2C=CC=C[C@H]2N=C1)NCc1ccccc1 1628672 QUPWKWAFQDBZKW-CVEARBPZSA-N 315.398 1.495 0 1 DDAF C[C@H](Cc1ccco1)NS(=O)(=O)c1csc(C(N)=O)c1 7006255 MVFPJERJMVQOSU-MRVPVSSYSA-N 314.388 1.350 0 1 DDAF CNC(=O)CCc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12 28767605 BBUZDXJCXVGSPT-UHFFFAOYSA-N 304.346 1.532 0 1 DDAF C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@H](O)[C@@H]3[C@@]1(O)CC[C@@H]2O 2356517155 YZWSPZJJKYCEKE-YRDXOGEASA-N 304.386 1.695 0 1 DDAF COc1cccc2cc(C(=O)NCCCCCO)c(=N)oc12 84725689 FVPZCVMFHCQFQL-UHFFFAOYSA-N 304.346 1.813 0 1 DDAF CC[C@@H](C)C[C@@H](C)/C=C\[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@@H]2[C@H](O)[C@H]1O 144987381 AUUCDSHFBVTBJU-ZZLZDXOXSA-N 312.406 1.666 0 1 DDAF Nc1cc(-c2ccc3ncnc(N4CCOCC4)c3c2)cnc1N 230565090 WIFGHMAOMSWZGU-UHFFFAOYSA-N 322.372 1.693 0 1 DDAF CN1CCC[C@H]1[C@H]1CCCc2cc3c(O)nc(O)nc3nc21 587558769 SREARLULCMWXJN-PWSUYJOCSA-N 300.362 1.950 0 1 DDAF COCC(=O)Cc1nc2c(F)cnc(Br)c2[nH]1 587563183 OMOQELZLACIOCS-UHFFFAOYSA-N 302.103 1.618 0 1 DDAF N=c1cc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c2ccccc2[nH]1 587254788 ZOBKAMVYJGTXDL-UHFFFAOYSA-N 311.736 1.998 0 1 DDAF N=c1[nH]c2nc(-c3ccc(CC(=O)O)c(N)c3)nc-2c(Cl)[nH]1 587250667 VYCNJOVBNFWXDM-UHFFFAOYSA-N 318.724 1.247 0 1 DDAF COC(=O)c1ccnc2[nH]c([C@H](N)Cc3cscn3)nc12 587029152 IUVMODHTOYVMHL-SECBINFHSA-N 303.347 1.444 0 1 DDAF O=C1Oc2ccccc2C(=O)[C@@H]1CN1C(=O)c2ccccc2C1=O 957743280 UALYRWWUVVGODN-ZDUSSCGKSA-N 321.288 1.701 0 1 DDAF CCn1c(C(=O)CC(=O)C(=O)O)cc2cc3c(cc21)OCO3 13584165 BQDFFDKPVLTLJD-UHFFFAOYSA-N 303.270 1.616 0 1 DDAF CCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13819898 VJKYJFYVYYDYKV-DGCLKSJQSA-N 314.426 1.887 0 1 DDAF N#Cc1cc2c(-c3cccc(N4CCC[C@H](N)C4)n3)n[nH]c2cn1 205260313 XMMVQPRRYGDBDW-NSHDSACASA-N 319.372 1.819 0 1 DDAF Cn1nccc1-c1nc(=NC2(CO)CCC2)c2ccncc2[nH]1 1857540346 HAPMHUJZLOBAFY-UHFFFAOYSA-N 310.361 1.174 0 1 DDAF FC(F)(F)Cn1ncnc1-c1ccccc1NCC1=NCCN1 26364 WPXZJENXASTONP-UHFFFAOYSA-N 324.310 1.921 0 1 DDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@H](O)[C@H](OC(=O)CC)[C@@H](C1)N2C 2356434148 HGOLJZZEGFBRMR-FMKNKJFCSA-N 311.378 1.024 0 1 DDAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H](C)N1Cc2ccccc2C1=O 2356760998 XOKIAMNUOCHMES-ZOWXZIJZSA-N 304.390 1.554 0 1 DDAF O=C(NCCOCCO)c1cccc2c1-c1ccccc1C2=O 28817493 YNUFHAWKOHDOFF-UHFFFAOYSA-N 311.337 1.637 0 1 DDAF CC[C@H](C)C(=O)[C@]1(C)OC(=O)c2c1cc(O)c(C(=O)O)c2O 13373386 FCHMCBIMXYENLT-WDDATRMLSA-N 308.286 1.797 0 1 DDAF biogenic COc1cc2c(c3oc(C)cc(=O)c13)[C@H](O)[C@H](O)C(C)(C)O2 15263876 XSXDDQSTQJDOPD-ZFWWWQNUSA-N 306.314 1.675 0 1 DDAF biogenic COc1ccc(Cc2nc3c(O)nc(O)nc3[nH]2)cc1OC 319367474 YHFRQNYPGCICDS-UHFFFAOYSA-N 302.290 1.372 0 1 DDAF NC[C@H]1CN(c2ccc(N3CCCOCC3)c(F)c2)C(=O)O1 40865574 XLKNDLQNMSLRSZ-LBPRGKRZSA-N 309.341 1.336 0 1 DDAF CC(C)[C@@H]1C(=O)N[C@H](CO)C[C@H]2C(=O)Nc3cccc(c32)N1C 14860315 KYWSVMSQMZBSDV-FIXISWKDSA-N 317.389 1.064 0 1 DDAF biogenic COc1cc(C=O)c([C@H]2[C@H]3C(=CC[C@H]2O)CCN3C)cc1OC 238758468 BPLYDGFDIPPTEO-ZTFGCOKTSA-N 317.385 1.995 0 1 DDAF O=C(c1ccccc1)N1CCO[C@H]2CN(c3ncccn3)C[C@@H]2C1 299842888 JSWUSBWACUGBRD-HOTGVXAUSA-N 324.384 1.454 0 1 DDAF CCOC(=O)[C@H]1COC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455731 PRVKVFMFEJMXOW-QFSBIZTOSA-N 318.325 1.391 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]1S(C)(=O)=O)O2 587411243 YSRVMRDFYQIUKR-HIFRSBDPSA-N 309.387 1.878 0 1 DDAF COC(=O)c1cc2nc(-c3c(N)cccc3C(=O)O)[nH]c2cn1 587249096 BMCJVJJCLKZEGM-UHFFFAOYSA-N 312.285 1.692 0 1 DDAF Cn1c(C(=O)O)cnc1SCC(=O)N1CCc2ccccc21 957853759 LTXIGTVNROCDLP-UHFFFAOYSA-N 317.370 1.800 0 1 DDAF Nc1n[nH]c2cc(NC(=O)N[C@@H]3CNc4ccccc4C3)ncc12 1772656844 AKGGIWYYMXUQBI-JTQLQIEISA-N 323.360 1.698 0 1 DDAF O=C(O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21 13147243 RHWMYSAVEUCXPV-DGADGQDISA-N 313.353 1.834 0 1 DDAF C[C@H](NCc1ccc(OCCCN2CCCCC2)cc1)C(N)=O 169307548 WMVDPHRVWOFAIP-HNNXBMFYSA-N 319.449 1.905 0 1 DDAF COC(=O)C1=CN=C[C@@H](C(=O)OC)[C@H]1c1cccc(OC)c1 169688705 ZZJIVDRIXMCFAO-TZMCWYRMSA-N 303.314 1.709 0 1 DDAF Cc1cn(C[C@@H]2C[N@]2Cc2ccc(Cl)cc2)c(=O)nc1O 1857622693 OESILDJGFGKTFF-UGSOOPFHSA-N 305.765 1.795 0 1 DDAF COc1cc(O)c2c(c1C)[C@H](C)[C@](O)(C[S@@](C)=O)OC2=O 1857636089 BUVLTUQXTVCQCS-BTNQRTBLSA-N 314.359 1.050 0 1 DDAF COc1ccc2[nH]c(C(=O)NC/C=C/c3c[nH]c(=N)[nH]3)cc2c1 1857760246 KMZOBLJWCCZDOL-NSCUHMNNSA-N 311.345 1.755 0 1 DDAF CC[C@H](O)CNC(=O)[C@@]1(C)CON=C1c1ccc(N(C)C)cc1 769428 DCHGLQFBEXWMPR-YOEHRIQHSA-N 319.405 1.380 0 1 DDAF CO[C@H]1C=C[C@]23c4cc5c(cc4CN(C[C@H]2O)[C@@H]3C1)OCO5 4901177 YGPRSGKVLATIHT-KSHAWTQOSA-N 301.342 1.187 0 1 DDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccncc3)C[C@H]12 27708094 NRHVTUODZUNMCK-HLUHBDAQSA-N 320.370 1.223 0 1 DDAF CCCn1c(C)nc2c(NCCN3CCOCC3)nc(C)nc21 34121922 GPGQODXFZDMGHA-UHFFFAOYSA-N 318.425 1.597 0 1 DDAF COc1ccc(C(=O)O[C@@H]2[C@@H]3CCO[C@@H]4OC[C@]5(O[C@H]25)[C@@H]43)cc1 504175588 HYXZGKILLWBDMB-CDSWZMAWSA-N 318.325 1.381 0 1 DDAF biogenic COCc1cc(CNc2cc(C3CCNCC3)ncn2)n[nH]1 39478256 RNJZMULJOHYFKX-UHFFFAOYSA-N 302.382 1.425 0 1 DDAF COc1cc([C@H]2Oc3cc(O)ccc3C(=O)[C@@H]2O)ccc1O 14728151 OILXOIAGIWQYOO-JKSUJKDBSA-N 302.282 1.784 0 1 DDAF biogenic C[C@H]1[C@@H](C)C(=O)O[C@@H]2CCN3CC[C@H](CCC(=O)[C@]1(C)O)[C@H]23 85531973 QJTOWSFQNUSLGJ-YKYDQZLLSA-N 309.406 1.379 0 1 DDAF biogenic,in-vitro C=CS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 618020178 BTHROTJUTKOYFL-UHFFFAOYSA-N 300.811 1.931 0 1 DDAF COc1cc2c3c(c1)O[C@](C)(CN1C(=O)CCC1=O)[C@@H](C2)C3=O 587438338 OLJQGQVDLJXOML-APPDUMDISA-N 315.325 1.350 0 1 DDAF O=c1c2cc(Cl)ccc2cnn1C(=S)NC[C@H]1CCCO1 587655145 SYMIPMBQXKZWCU-LLVKDONJSA-N 323.805 1.952 0 1 DDAF O=S(=O)(O)c1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1 586892652 SUHBLAHGWFNCGW-ZDUSSCGKSA-N 320.326 1.597 0 1 DDAF Nc1nccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c12 587171266 KHXUWTYIPOSNQV-UHFFFAOYSA-N 300.293 2.137 0 1 DDAF O=S(=O)(O)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1 586892640 SUHBLAHGWFNCGW-CYBMUJFWSA-N 320.326 1.597 0 1 DDAF Cc1[nH]nc(O)c1[C@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963238774 WHEVQNZNDWKBPU-HIFRSBDPSA-N 324.340 1.660 0 1 DDAF Cc1nc(N)ccc1[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962916434 DRMLWXFSYFDZJZ-WFASDCNBSA-N 301.321 1.800 0 1 DDAF Cc1nnc([S@](=O)CC(=O)c2ccc3c(c2)OCCO3)s1 169327204 MFBDJBDFBIJBOY-OAQYLSRUSA-N 324.383 1.608 0 1 DDAF N#CN1CC[C@@H](NC(=O)N2CC(c3nc4ccccc4[nH]3)C2)C1 1857562796 GLFISEMLNCKZKB-GFCCVEGCSA-N 310.361 1.227 0 1 DDAF CNc1cc([C@H]2CCCNC2)nc2c(-c3cnn(C)c3)cnn12 66099510 ODXZNDXFOXLWQP-NSHDSACASA-N 311.393 1.639 0 1 DDAF Cc1oc([C@H]2NC[C@H](O)[C@@H]2O)cc1C(=O)Nc1ccccc1 26575484 XPEGIGALEVPIAG-CFVMTHIKSA-N 302.330 1.206 0 1 DDAF C[C@@H]1CC=CCCC(=O)O[C@H]([C@H](O)[C@H](O)[C@@H](C)O)CCC1 2356826938 HLSYIAOFEIFNSA-QUEVPRLRSA-N 300.395 1.547 0 1 DDAF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](OC(C)=O)[C@H](O)[C@]3(C)C[C@@H]12 15115832 PRKPJFMBPDIYCG-USLPKQPTSA-N 308.374 1.833 0 1 DDAF biogenic CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCN1C#N 40954077 ZEXMBYOEZWSCKY-LBPRGKRZSA-N 310.398 1.856 0 1 DDAF COc1c(OC[C@@H](O)C(C)(C)O)cc2oc(=O)ccc2c1OC 14776102 VAESMIULJLPBJE-GFCCVEGCSA-N 324.329 1.321 0 1 DDAF biogenic O=C(O)Cc1cs/c(=N/C(=O)CSc2ccccc2)n1O 40834909 HCEZPJWOKNYPAY-BUHFOSPRSA-N 324.383 1.634 0 1 DDAF COc1cc(C[C@H](COC(C)=O)OC(C)=O)ccc1OC(C)=O 238752276 HOFDJSIQKCFJNV-CQSZACIVSA-N 324.329 1.658 0 1 DDAF Cc1nc([C@H]2C[C@H]2c2nnc(C)o2)cc(-n2nc(C)nc2C)n1 142994434 ZKTOHHKAYFDNFM-NWDGAFQWSA-N 311.349 1.945 0 1 DDAF c1cc(CN2CC[C@@H]3CO[C@H](CN4CCOCC4)[C@@H]3C2)cs1 299842524 HTLNRBVEWGYVII-BRWVUGGUSA-N 322.474 1.917 0 1 DDAF CN(C)S(=O)(=O)CCc1nc2cnc3ccccc3c2[nH]1 586931655 IADVOIAGNGFVHZ-UHFFFAOYSA-N 304.375 1.545 0 1 DDAF COc1cccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c12 587260664 YPYFOLLSCPDCQG-LBPRGKRZSA-N 310.357 1.913 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2cc(Br)cc(F)c2[nH]1 586889623 LDVHZDCPUSKBPU-ZCFIWIBFSA-N 317.114 1.843 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2nc(Cl)c[nH]c-2n1 587204265 OEOTXRQFUGVMOZ-SSDOTTSWSA-N 324.772 1.037 0 1 DDAF CN(Cc1nc2cnccc2[nH]1)S(=O)(=O)c1cccnc1 586928643 GTUPGSRERDUALX-UHFFFAOYSA-N 303.347 1.174 0 1 DDAF COC[C@@H]1CCN(c2nncc(-c3ccc4c(c3)OCO4)n2)C1 11662099 FYTJDXOOLSJWJO-LLVKDONJSA-N 314.345 1.740 0 1 DDAF COC(=O)c1ccc(Cn2cnc3c2NC=NC[C@@H]3O)cc1 13807641 QAQIOWWCOTYXJM-LBPRGKRZSA-N 300.318 1.205 0 1 DDAF COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)ccc1O 14643597 JWYULKXTGMJKKM-HZPDHXFCSA-N 318.281 1.489 0 1 DDAF endogenous,in-man COc1ccc2cc(C(=O)CCN3CCOCC3)c(=O)oc2c1 1857589799 VCZQDLUKOYXMTP-UHFFFAOYSA-N 317.341 1.707 0 1 DDAF CO[C@@H]1C=C[C@@]2(O)[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@@H]2C1 2356445524 DWVHPQZXYGNMNK-VGOVLVCLSA-N 301.342 1.403 0 1 DDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](O)[C@@H](OC(=O)CC)[C@@H](C1)N2C 2356434150 HGOLJZZEGFBRMR-OGMFBOKVSA-N 311.378 1.024 0 1 DDAF CC(=O)CN1CN(C2CCCCC2)C2(CCN(C)CC2)C1=O 26936257 BYEAJQDVLRJCFO-UHFFFAOYSA-N 307.438 1.474 0 1 DDAF O=C(CSc1nc2ccccc2s1)NN1CCOCC1 103248232 AAOVNXLDBOIQSC-UHFFFAOYSA-N 309.416 1.752 0 1 DDAF O=C(NCC1CC1)c1cncc(NCCc2cccc(O)c2)n1 28882444 HAEGCPWGOWFFHK-UHFFFAOYSA-N 312.373 1.977 0 1 DDAF COc1ccc([C@H]2C[C@@]23NC(=O)N(C)C3=O)c(OC)c1OC 64485697 MAEQGCMJHNGRNT-RFAUZJTJSA-N 306.318 1.120 0 1 DDAF Cc1cnc(N(C)CCN(C)C)nc1N[C@@H]1CCSC1=O 82202137 WICNWELDJQCURS-LLVKDONJSA-N 309.439 1.227 0 1 DDAF CN1CCN(c2cc(NCc3ccc(O)cc3)nc(N)n2)CC1 45356717 QDMPYHUGCNVRQB-UHFFFAOYSA-N 314.393 1.128 0 1 DDAF Nc1nc2cc3c(cc2cc1C(=O)NCc1cccnc1)OCO3 199708680 DQAUBVOOKAYZMR-UHFFFAOYSA-N 322.324 1.871 0 3 DDAF CCOc1ccc2c(c1)n1ncc(C(=O)c3ccc[nH]3)c1[nH][n+]2=O 377803813 MZELMRMMHNCNQV-UHFFFAOYSA-O 324.320 1.688 0 1 DDAF Nc1nccc2nc(CCNC(=O)OCc3ccccc3)[nH]c12 587228549 SJAJYESZAFENEL-UHFFFAOYSA-N 311.345 2.009 0 1 DDAF CC(C)OC(=O)C1(c2nc3c(N)ncnc3[nH]2)CC(F)(F)C1 587131995 ZAMIHKGJERNOEY-UHFFFAOYSA-N 311.292 1.554 0 1 DDAF N[C@@H](CCOCC[P@@](=O)(O)CC[C@H]1C=CC=CC1)C(=O)O 5566595 XLTOGZRGMIGCDJ-STQMWFEESA-N 317.322 1.598 0 1 DDAF COC(=O)Cn1c(=O)ccc2cnc(Nc3ccccc3)nc21 13835441 VLXMQIWGAQUDQA-UHFFFAOYSA-N 310.313 1.708 0 1 DDAF O=C1Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2C1=O 13863059 MLWAHVYFMDBXBL-UHFFFAOYSA-N 308.359 1.386 0 1 DDAF in-vivo CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(NC(=O)c1ccc(O)cc1)C2=O 2900512 LHDRPJWEWZGBQA-PXAZEXFGSA-N 316.357 1.848 0 1 DDAF C[C@]12CC(=O)[C@H]3C[C@@]1(O)O[C@@H](O2)[C@@H]3OC(=O)c1ccccc1 2356392459 CLFSAVBFICIRCY-MTOAGJAQSA-N 304.298 1.025 0 1 DDAF COc1ccc(-c2nc(C[S@](=O)CC(=O)O)c(C)o2)cc1 6919141 ONORLIXLQZANQQ-OAQYLSRUSA-N 309.343 1.992 0 1 DDAF COc1ccc2c3c1O[C@@H]1[C@@H](O)[C@@H]4C[C@@H]4[C@@H]4[C@H](C2)N(C)CC[C@]314 100973120 NZDWKUUQWLATLC-AMXWTTIGSA-N 313.397 1.581 0 1 DDAF COc1ccc2c(c1)nc1n2[C@H](CNC(=O)C2CC2)COC1 2356299752 OCPZBOSZJIQHGO-LLVKDONJSA-N 301.346 1.642 0 1 DDAF CCN1[C@@H]2CC[C@@H]1[C@@H](C(=O)O)[C@H]2OC(=O)c1ccc(O)cc1 100043209 WPIJENYIZPUWRG-SYQHCUMBSA-N 305.330 1.485 0 1 DDAF biogenic,in-vitro CCNC(=O)Nc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12 28092690 ATDTUAGLDGSQEC-UHFFFAOYSA-N 305.334 1.995 0 1 DDAF CCCN(CCC)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-] 101428017 RMYPSZJDNSYYAU-UHFFFAOYSA-N 305.382 1.036 0 1 DDAF CCN1CCCC[C@@H](NC(=O)c2ccc3[nH]nnc3c2OC)C1 26159784 BYQRGKMXSYEOPT-LLVKDONJSA-N 317.393 1.571 0 1 DDAF CC(C)=CC(=O)O[C@@H]1CCN2CC[C@@](O)(OC(=O)C=C(C)C)[C@H]12 2356609526 DQCGUKBSFHZCJU-XOKHGSTOSA-N 323.389 1.540 0 1 DDAF O=C1CO[C@@H]2CN(C3CCC3)C[C@@H]2N1Cc1ccc(F)cc1 2356640448 BYAHRGOTYRYRKG-JKSUJKDBSA-N 304.365 1.790 0 1 DDAF CCN(CC)C(=O)C[C@H]1CCNC[C@H]1Cc1cc(C(C)=O)on1 2356836969 LFPVQTCRGYCIAD-ZIAGYGMSSA-N 321.421 1.904 0 1 DDAF Nc1nc([C@@H]2CCCO2)nc2c1nnn2C[C@H]1CCCCO1 84707525 BSMDUDOGFCDDMN-ZJUUUORDSA-N 304.354 1.224 0 1 DDAF COc1cc(O)c2c(c1O)[C@@H]1O[C@@]3(C)C[C@@H]1[C@H](C[C@H]3O)C2=O 238751874 WPLIPFAJQQFGPR-VCRVHUATSA-N 306.314 1.520 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3cccc(C(=O)O)c3[nH]2)c1 587260581 UXLKZJHWGBQATI-LBPRGKRZSA-N 324.340 1.603 0 1 DDAF CC(C)(C)C(=O)Nc1ccc(-c2nc3c[nH]c(=N)[nH]c-3n2)cn1 587244745 JTLOJQOVVDOLDT-UHFFFAOYSA-N 311.349 1.764 0 1 DDAF CC(=O)c1ccc([C@@H]2C[C@@]34CNS(=O)(=O)[C@@H]3C[C@@H]2O4)cc1 13830907 QHMXAPWEBNYPEL-BYNSBNAKSA-N 307.371 1.206 0 1 DDAF O=S(=O)(N[C@H]1C[C@@H]2CC[C@H]1C2)c1ccc2c(c1)OCCO2 173595 NCFXABHOVANLIS-MDZLAQPJSA-N 309.387 1.925 0 1 DDAF CN1CCN(c2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)CC1 3648088 OTKZQGQMOQEMIQ-UHFFFAOYSA-N 320.343 1.391 0 1 DDAF CN1C(=O)[C@H]2C[C@@H](CN2C(=O)c2ccno2)Oc2ccccc21 2356396715 UVUACJPEYVHVHE-CMPLNLGQSA-N 313.313 1.313 0 1 DDAF COc1c(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)cnn1C 103247134 OZBHYLGYXXYEMV-RTNZKYQASA-N 305.378 1.098 0 1 DDAF CO[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccco4)n3)CO[C@@H]12 2356311785 GMNGSHKJJLVDQE-ZRJCITRHSA-N 303.318 1.330 0 1 DDAF COC[C@@H](NC(C)=O)C(=O)NCc1ccc(C(C)(C)C)cc1 45255443 TZINWRIQESKQEQ-OAHLLOKOSA-N 306.406 1.751 0 1 DDAF CCOC(=O)CCNc1nc(N2CCCN(C)CC2)ncc1C 82202650 KVYSTOPYNFQMJO-UHFFFAOYSA-N 321.425 1.292 0 1 DDAF CN(Cc1cncnc1)[C@H]1CN(CC2CC2)[C@@H]2CCCO[C@H]12 96186925 NJJLKEZSUQKKAR-IKGGRYGDSA-N 302.422 1.550 0 1 DDAF COc1cccc(CNC(=O)c2nc3sccc3c(=O)[nH]2)c1 98209577 JBLVGKQIAQNLEM-UHFFFAOYSA-N 315.354 1.923 0 1 DDAF in-vitro Cc1nn(Cc2nc3cnncc3[nH]2)c(C)c1Br 586979206 SRQOTXSHBNSSPI-UHFFFAOYSA-N 307.155 1.977 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2cc(Br)cnc2[nH]1 586892172 TZPLLKRKKMIQKT-LURJTMIESA-N 300.112 1.099 0 1 DDAF CCOC(=O)[C@@H](C(=O)c1ccccc1)[C@@H]1C[C@@H](C)NC(=S)N1 13545825 MYOAFEBHIMLHPU-KGYLQXTDSA-N 320.414 1.674 0 1 DDAF CCCC(=O)c1cnc(NN2C(=O)C=C(C)C2=O)nc1CC 13818196 CZVZUEHMXCNUSK-UHFFFAOYSA-N 302.334 1.664 0 1 DDAF Cc1[nH]nc2cnc(-c3cncc(N4CCC(N)CC4)n3)cc12 205261525 GOURHBOOQWGQNN-UHFFFAOYSA-N 309.377 1.651 0 1 DDAF Cc1ccc(-n2c(=O)cc(N3C[C@@H](C)O[C@H](C)C3)[nH]c2=O)cc1 252682 ALSFOCMVLCRBFL-CHWSQXEVSA-N 315.373 1.448 0 3 DDAF COc1ccc2c(c1)CCC[C@@]21CC(=O)N(CCN(C)C)C1=O 3631756 CAFJCRGOHBMILU-GOSISDBHSA-N 316.401 1.590 0 1 DDAF C[C@H](CCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O 2356345207 MILZHQPVNOSJIP-ZHZXCYKASA-N 304.383 1.673 0 1 DDAF O=C1N(CN2CCOCC2)c2ccccc2C12SCCS2 25968974 NODPYTVIGVCLIU-UHFFFAOYSA-N 322.455 1.956 0 1 DDAF Cc1oc([C@@H]2NC[C@H](O)[C@@H]2O)cc1C(=O)Nc1ccccc1 26575483 XPEGIGALEVPIAG-QEJZJMRPSA-N 302.330 1.206 0 1 DDAF CC(C)NC(=O)[C@]1(C)CCN1C(=O)c1ccc2c(c1)OCO2 61897735 DSYMCHGLPKMNTK-INIZCTEOSA-N 304.346 1.545 0 3 DDAF O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](NCC3CC3)CO[C@H]12 4236462 WCTLCRZHTFUBFX-ZJIFWQFVSA-N 318.373 1.770 0 1 DDAF biogenic Cc1cc2c(cc1C)=N/C(=C1/N=NNN1C1CCCCC1)C(=O)N=2 199202605 OKIYJOBYWBWDQT-NXVVXOECSA-N 324.388 1.772 0 3 DDAF CCOC(=O)N[C@@H]1[C@H]2CC(=O)[C@@H](O2)[C@@H]1OCc1ccccc1 195516656 IQQHHPWRSOVMNA-KBUPBQIOSA-N 305.330 1.427 0 1 DDAF O=C(Cc1ccccn1)N1[C@H](CO)[C@H]2c3ccccc3NC[C@H]21 95894650 SSAZKPRPAYUHJV-NUJGCVRESA-N 309.369 1.405 0 1 DDAF O=C(NCc1ccc(CO)cc1)c1csc2nc[nH]c(=O)c12 96933960 AXMURYSASRXJKW-UHFFFAOYSA-N 315.354 1.407 0 1 DDAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@@H]3[C@H]5[C@@H]4[C@H]31)N2CCc1ccc2c(c1)OCO2 254132350 MYZBXDLMEOAPIJ-MIKJHOARSA-N 323.392 1.718 0 1 DDAF Cc1nc(-c2cnn3c2[nH][n+](=O)c2ccc(Cl)cc23)nn1C 377438889 PMBLMESPVNRGNX-UHFFFAOYSA-N 316.732 1.487 0 1 DDAF CN(Cc1nc2ncc[nH]c-2n1)S(=O)(=O)c1ccc(F)cc1 587169626 FGWOWOWDTILBMP-UHFFFAOYSA-N 321.337 1.264 0 1 DDAF CC(=O)CSc1nc2sc3c(c2c(=O)n1N)CC[C@H](C)C3 958059129 ITAFJGZPOCGXFT-ZETCQYMHSA-N 323.443 1.978 0 1 DDAF CCCCOc1ccc(Br)c2c1B(O)O[C@@H]2CN 1772579810 MAXLGONUEPRGOJ-SNVBAGLBSA-N 313.988 1.346 0 1 DDAF CC[C@]1(c2ccc(OC)c(OC)c2)CCN2C(=O)[C@@H](O)C[C@@H]21 5923714 BPMXUPJHEBLWAB-XGWLTEMNSA-N 305.374 1.717 0 1 DDAF O=P(O)(O)O[C@@H](c1ccc(Cl)cc1)P(=O)(O)O 29220357 LKLHIABPLQOMMV-SSDOTTSWSA-N 302.543 1.626 0 1 DDAF CCCn1c(=O)c2[nH]c(Cl)nc2n(CC(F)(F)F)c1=O 38355684 NBDATXHOULWTFU-UHFFFAOYSA-N 310.663 1.512 0 1 DDAF O=C1[C@H]2Cc3cccc(O)c3N2C(=O)[C@@H]2Cc3cccc(O)c3N12 13377147 GTOVKZDHLOHHHT-TXEJJXNPSA-N 322.320 1.327 0 1 DDAF biogenic CCOC(=O)[C@]12C(=O)OCC=C1CO[C@H]2c1ccc(F)cc1 71340265 BZEXDHQVTJDDPI-BBRMVZONSA-N 306.289 1.930 0 1 DDAF CCOCCCNc1nc(N2CCN(CC)CC2)ncc1C 82202034 NOAPQHLXKHRMRV-UHFFFAOYSA-N 307.442 1.765 0 1 DDAF C[C@@H](CCO)C(=O)NCCCCNC(=O)/C=C/c1ccccc1 238732783 AZFOWFPALBQOTD-FEAKQIBJSA-N 318.417 1.731 0 1 DDAF C=CS(=O)(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1 618020279 XFPKXBSLBPVHSQ-UHFFFAOYSA-N 314.382 1.425 0 1 DDAF C[C@H]1CN(C2CCOCC2)C[C@]12CCN(c1cccnc1)C2=O 299842921 KFMAHKHQBMDTCD-KBXCAEBGSA-N 315.417 1.935 0 1 DDAF CCS(=O)(=O)c1cccc(Cc2nc3cnncc3[nH]2)c1 586922410 UTUUHJDWYNQAQD-UHFFFAOYSA-N 302.359 1.737 0 1 DDAF NS(=O)(=O)c1c[nH]c(-c2nc3cc(F)c(Cl)cc3[nH]2)c1 586929595 FUKYQWQLEPAFQB-UHFFFAOYSA-N 314.729 1.998 0 1 DDAF N=C(N)NCCC[C@H](NCc1ccc2ccccc2c1)C(N)=O 13440152 QJRKIFLIXUVHJC-HNNXBMFYSA-N 313.405 1.047 0 1 DDAF Cn1c(=O)c2nc(C34C[C@H]5CC3C[C@@H](C5)C4)[nH]c2n(C)c1=O 100643628 JNILKZBFDIKTIT-AMRYZPBLSA-N 300.362 1.038 0 1 DDAF O=c1[nH]c(Nc2ccc(S(=O)(=O)O)cc2)nc2ccccc12 27718983 XDHYBHWMDMIFGE-UHFFFAOYSA-N 317.326 1.913 0 1 DDAF O=C(NC[C@@H]1COCc2nc3cccnc3n21)c1cccnc1 2356299210 BTUORFUYAQJUKD-GFCCVEGCSA-N 309.329 1.328 0 1 DDAF CNC(=O)[C@H](CC(C)C)N1CCC[C@H]1C(=O)N1CCCCC1 2356307851 YUZKFENERKHZNW-GJZGRUSLSA-N 309.454 1.624 0 1 DDAF C[C@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(N)=O 64560043 HGAFZDAZAKRDKS-YFKPBYRVSA-N 322.670 1.532 0 1 DDAF O=C(NCCCN1CCCCC1)c1ccc2no[n+]([O-])c2c1 29564413 LOBDPFXQQBCNAF-UHFFFAOYSA-N 304.350 1.067 0 1 DDAF C[C@H](c1ccc(CC(=O)NCc2ccccc2)o1)N(O)C(N)=O 29565431 ABUXVEJMBFYGNK-LLVKDONJSA-N 317.345 1.969 0 1 DDAF COc1ccc(C(=O)N[C@H]2CN(C(C)C)CCC[C@@H]2O)cc1 2356825959 HGXRLZYTQKPNFQ-HOTGVXAUSA-N 306.406 1.659 0 1 DDAF O=S(=O)(Cc1n[nH]c(=S)o1)C1=NNC[C@@H]1c1ccccc1 40979691 RFHNORPWYKKBQU-SECBINFHSA-N 324.387 1.347 0 1 DDAF NC1(Cc2ccccc2)CCN(c2ncnc3[nH]cnc23)CC1 96911009 BPHMCWBHHGRCKT-UHFFFAOYSA-N 308.389 1.893 0 1 DDAF CNC(=O)[C@H]1C[C@H]2CN(Cc3ccc(C)s3)C[C@@H]2N1C(C)=O 299843659 VZMQDNQRBXFIKY-CFVMTHIKSA-N 321.446 1.224 0 1 DDAF Nc1ccc(/C=C/c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1 587251964 PLWZMPZNWZWUPX-FPYGCLRLSA-N 314.370 1.963 0 1 DDAF COc1ccc2c(c1)CC[C@](N)(c1nc3cnnc(O)c3[nH]1)C2 587247797 YXQDLTFUYHOMAH-MRXNPFEDSA-N 311.345 1.410 0 1 DDAF CCS(=O)(=O)c1ccccc1-c1nc2c(O)nc(O)nc2[nH]1 586921576 DOWFUCUDOXGXDW-UHFFFAOYSA-N 320.330 1.225 0 1 DDAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(OC)c(C(=O)OC)cc2[nH]1 587236498 WUUNNMZKZJTKAN-HTQZYQBOSA-N 303.318 1.208 0 1 DDAF O=C(Cn1cnc2c(N3CCOCC3)ncnc21)c1ccccc1 1772609986 ASHDXJRLOINSPJ-UHFFFAOYSA-N 323.356 1.546 0 1 DDAF O=C(O)c1cn(C[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)cn1 13491414 CQEYRNLQNUBIGU-YFKTTZPYSA-N 307.350 1.060 0 1 DDAF C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc2c(N)ncnc2[nH]1 1379170 CLXACTSDNPOFJP-RKDXNWHRSA-N 320.422 1.817 0 3 DDAF CNC(=N)NC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]13C[C@H](O)C(C(=O)O)=C3C2 2356363629 KSBZVZKBKATVPO-IGBZNEDDSA-N 321.421 1.318 0 1 DDAF O=C1CO[C@@H]2CN(Cc3ccccn3)C[C@@H]2N1c1ccccc1 2356286244 CUFZYHJHBGLKOZ-DLBZAZTESA-N 309.369 1.698 0 1 DDAF Cn1c(-c2cccnc2)nn([C@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c1=S 100247529 ZDLZDVQVPSPYEQ-XHVZSJERSA-N 318.358 1.268 0 1 DDAF COc1ccc2c3c1O[C@H]1[C@@H](O)[C@@H]4C[C@@H]4[C@@H]4[C@@H](C2)N(C)CC[C@@]341 27857907 NZDWKUUQWLATLC-PQJZMHSYSA-N 313.397 1.581 0 1 DDAF CC(=CCC[C@]1(C)OC(=O)[C@@H]2[C@H](C)CC(=O)[C@@]21O)CCCO 2356503432 HTENAHYQRMBCHT-NQZOLGFYSA-N 310.390 1.757 0 1 DDAF CCOC(=O)c1cn(COCCO)c2ccc(C)cc2c1=O 28570710 HUXQGFOOPRIESE-UHFFFAOYSA-N 305.330 1.453 0 1 DDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccc2)[C@@H]1O 2356700804 GIRQVUCLLJRTOC-XAJHFOFHSA-N 315.373 1.007 0 1 DDAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc3c(c2)CCO3)C1 61903207 JOGOXUDBAUBPKT-KRWDZBQOSA-N 302.374 1.610 0 3 DDAF CCOC(=O)CN1CCN(c2ncc(C)c(NC(C)C)n2)CC1 82203102 QJUUAYLCMIRQGN-UHFFFAOYSA-N 321.425 1.290 0 1 DDAF CC(=O)NCCn1c(C2CC2)nc2c(NCC(C)C)ncnc21 82178179 ATKQYQXRRGURKZ-UHFFFAOYSA-N 316.409 1.908 0 1 DDAF C[C@@H]1COCc2cn(nn2)CC[C@H](Cc2ccccc2)C(=O)N1 95662518 BCFFTALENUOKQQ-UKRRQHHQSA-N 314.389 1.562 0 1 DDAF Cn1cc(CN2CCO[C@H]3CN(Cc4ccoc4)C[C@@H]3C2)cn1 299843919 ZTAOZHLJYJURIM-IRXDYDNUSA-N 316.405 1.346 0 1 DDAF Cc1cccc(C2=NCCN2c2ccc(S(N)(=O)=O)cc2)c1 299831509 QGDQAPFTZGBKFG-UHFFFAOYSA-N 315.398 1.909 0 1 DDAF CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)C(=O)O 138492960 VIVDMMPNUGOVRE-RDBSUJKOSA-N 314.426 1.261 0 1 DDAF C[C@]1(CC(N)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577757 LOMURMJYGZQSMA-WMLDXEAASA-N 313.309 1.988 0 1 DDAF CCCS(=O)(=O)N1CCC(c2nc3cnncc3[nH]2)CC1 586952365 JBWRAXMEKWROCH-UHFFFAOYSA-N 309.395 1.272 0 1 DDAF COC(=O)c1ccnc2[nH]c(CNC(=O)c3cscn3)nc12 587028499 QPLJACNWTCFUCA-UHFFFAOYSA-N 317.330 1.131 0 1 DDAF COC[C@]1(C2CCOCC2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962901856 UEOIGYORCPQDLB-DOTOQJQBSA-N 323.364 1.693 0 1 DDAF COc1cc(-c2nc3c(N)nc(N)nc3[nH]2)cc(OC)c1OC 5888857 QPWGTISXOSFSHJ-UHFFFAOYSA-N 316.321 1.210 0 1 DDAF in-vivo Cc1cn(C/C=C\COC(=O)c2ccccc2)c(=O)[nH]c1=O 13491302 BHBWPKZQOWJAGH-WAYWQWQTSA-N 300.314 1.258 0 1 DDAF c1cncc(-c2cc3c(CNC4CCNCC4)[nH]nc3cn2)c1 205265459 UHWGTBKFBOBROH-UHFFFAOYSA-N 308.389 1.862 0 1 DDAF CCOc1ccccc1C1=NOC[C@]1(C)C(=O)NC[C@H](O)CC 770456 JGFZYKRLQSATHB-PXAZEXFGSA-N 320.389 1.713 0 1 DDAF O=c1ccc(I)c2n1C[C@@H]1CNC[C@@H]2C1 101211145 HXIZOYDLQDEFKK-YUMQZZPRSA-N 316.142 1.160 0 1 DDAF COc1ccc(CCNC[C@@H](O)c2cc(O)cc(O)c2)cc1 103231261 CCADMOBPNSAPBP-QGZVFWFLSA-N 303.358 1.972 0 1 DDAF Nc1nc(-c2ccncc2)c(I)c(=O)[nH]1 29487492 IVEIYGWMVMEYMU-UHFFFAOYSA-N 314.086 1.019 0 1 DDAF CC1CN(C(=O)c2nnc3c(-c4ncccn4)cccc3c2N)C1 66252464 QFDFMEFCBWDRHN-UHFFFAOYSA-N 320.356 1.761 0 1 DDAF COC(=O)C[C@H](Nc1ccc(C=O)cc1)[C@@H](O)C=C[C@H](C)O 2356410430 LANWWIQLMZOPKM-CQDKDKBSSA-N 307.346 1.141 0 1 DDAF CC(=O)O[C@H]1CCC(=O)O[C@@H](COC(=O)c2ccccc2)C1 2356725065 HVPVDUKVXCSXEA-UONOGXRCSA-N 306.314 1.871 0 1 DDAF Nc1scc2c(C(=O)O)nn(-c3ccc(O)cc3)c(=O)c12 84711257 QNUFIOAHWXWWDH-UHFFFAOYSA-N 303.299 1.433 0 1 DDAF CCOCCN1C[C@H]2OCC[C@@H]2[C@H](C(=O)Nc2cccnc2)C1 299843685 WKRQZADHMQJCPI-BZUAXINKSA-N 319.405 1.394 0 1 DDAF C[C@@H]1CC(=O)N([C@H](C)C(=O)NCc2ccccc2Cl)C1=O 299869322 UKKPULCXSROOPV-NXEZZACHSA-N 308.765 1.740 0 1 DDAF CNS(=O)(=O)N1CCC(c2nc3cc(C)cc(C)c3[nH]2)CC1 586955378 WQCDPOFYMUAGSL-UHFFFAOYSA-N 322.434 1.823 0 1 DDAF Cc1nccn1C[C@@]1(C)NCCc2ccc(C(=O)N(C)C)cc21 962930604 MALGOJSUEMVCSQ-GOSISDBHSA-N 312.417 1.954 0 1 DDAF O=C(c1coc(COc2ccccc2F)n1)N1CCC[C@H]1CO 11879954 RFIYWSWDHRPZMB-NSHDSACASA-N 320.320 1.990 0 1 DDAF O=c1[nH]c2cc(Cl)c(Cl)c(Cn3ccnc3)c2[nH]c1=O 13862992 UEITZHGDKJHURC-UHFFFAOYSA-N 311.128 1.768 0 1 DDAF NC(=O)c1sc(N2CCOCC2)cc1OC[C@H]1CCCO1 1857761373 IJMVGXFFOVFZKS-SNVBAGLBSA-N 312.391 1.241 0 1 DDAF COC(=O)N[C@@H](c1cccc(C)c1)[C@]1(C(C)=O)CCOC1=O 7992473 DMRVKMDMEMTDRX-XJKSGUPXSA-N 305.330 1.914 0 1 DDAF CNc1nc2ccn(C)c(=O)c(Cc3ccc(OC)cc3)c-2n1 59110388 IBGWRMJDTJMYEV-UHFFFAOYSA-N 310.357 1.921 0 1 DDAF COc1cc(OS(C)(=O)=O)ccc1-c1cn2ccncc2n1 27559904 GKBYFGMFZVGBIU-UHFFFAOYSA-N 319.342 1.743 0 1 DDAF CO[P@@](=O)(CC[C@@H](N)C(=O)O)Oc1ccc(C(=O)O)cc1 113013459 SZZDSBRWNYOCNQ-UZJPJQLHSA-N 317.234 1.405 0 1 DDAF O=C(O)C(I)=CI 2356521349 UAEPAJNCOGKTLQ-UHFFFAOYSA-N 323.855 1.782 0 1 DDAF C[C@H]1C[C@@H](C)C[C@@H]2[C@H](O)[C@H](O)[C@H](C)[C@@](O)(C=CC=CC(=O)O)[C@H]12 2356761168 NAXMPIYZDKZMMN-GWQDUZDVSA-N 324.417 1.584 0 1 DDAF CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccc(F)cc2)[C@@H]1O 2356834756 KELKADMIALCJSG-XAJHFOFHSA-N 324.396 1.110 0 1 DDAF O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@H](NCC3CC3)CO[C@@H]12 2356865645 WCTLCRZHTFUBFX-FPCVCCKLSA-N 318.373 1.770 0 1 DDAF COC(=O)C1=COC=Cc2oc3cc(CO)cc(O)c3c(=O)c21 137839785 GGWBJXGYEZBMPH-UHFFFAOYSA-N 316.265 1.506 0 1 DDAF CCOC(=O)[C@H](C)Nc1nc(N2CCSCC2)ncc1C 82202616 HZRUJIUWBZMFEP-NSHDSACASA-N 310.423 1.702 0 1 DDAF C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2C=C[C@@H]3N1[C@]3(O)[C@H]2CCCO 85547871 XTOTXDAATMTCJJ-LJDNGPFOSA-N 313.397 1.932 0 1 DDAF biogenic,in-vitro c1cc2c(OCCN3CCNCC3)nc3ccsc3n2c1 40893756 RRUJTPSWIYIQTM-UHFFFAOYSA-N 302.403 1.833 0 1 DDAF CC1=NN(S(=O)(=O)c2ccc(C)cc2)B(O)c2ccccc21 195055701 RUJDUVJAGDTDKS-UHFFFAOYSA-N 314.175 1.111 0 1 DDAF COc1c(O)cc2c(c1C(=O)O)-c1oc(C)cc(=O)c1CO2 147344685 KGDIQNMCQSCZLF-UHFFFAOYSA-N 304.254 1.920 0 1 DDAF O=C(O)CNS(=O)(=O)CCc1ccc(-c2ccccc2)cc1 96270329 AMHJUVNJSCPYSD-UHFFFAOYSA-N 319.382 1.900 0 1 DDAF COc1ccc2c(c1)CN(C(=O)N1CCNCC1)CCS2 141373020 VCLVGUHOUGKURD-UHFFFAOYSA-N 307.419 1.628 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cnc(Cl)[nH]c-2n1 587202607 DXSLSSCYLJCGFM-ZETCQYMHSA-N 324.772 1.037 0 1 DDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cccc(C(N)=O)c2[nH]1 587256915 UZKVCDDUHUBDEN-SNVBAGLBSA-N 318.377 1.263 0 1 DDAF NS(=O)(=O)Cc1ccc(-c2nc3nc(Cl)c[nH]c-3n2)cc1 586931006 YWZOHMCIKCKQLT-UHFFFAOYSA-N 323.765 1.413 0 1 DDAF CCOC(=O)C1[C@H]2CC3(C[C@H]12)NCCc1c(C(=O)O)cccc13 963151147 RJEDGGFUFUKSJE-RJXQQRCHSA-N 315.369 1.945 0 1 DDAF COC(=O)c1cc([C@@H]2NCCc3c(C(=O)O)cccc32)cn1C 963126676 WRSVYKYCAOXXNM-HNNXBMFYSA-N 314.341 1.745 0 1 DDAF CC(=O)N[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O 5856323 XVDMXIZWOVITRK-UKRRQHHQSA-N 303.314 1.502 0 1 DDAF CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@@H](C(C)C)[C@H]2C1 13368961 SUMQHCXEWHRKGG-KOLCDFICSA-N 312.391 1.039 0 1 DDAF biogenic Nc1ncnc2c1ncn2C[C@H]1C[N@]1Cc1ccc(Cl)cc1 1857622702 WWYURHBOXNRXHB-GTJPDFRWSA-N 314.780 1.946 0 1 DDAF COC(=O)C(=O)CC(=O)c1c(F)c(F)c(OC)c(F)c1F 100314459 OELCTIWWPGNTAJ-UHFFFAOYSA-N 308.183 1.567 0 1 DDAF CC(C)CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O 2356296559 MNCOBECJQKBFIZ-MTSZKFMLSA-N 317.389 1.308 0 1 DDAF Cn1c(=O)c2c(nc(/C=C/c3cccs3)n2C)n(C)c1=O 28648556 LLOXVQXLKDBXKH-VOTSOKGWSA-N 302.359 1.203 0 1 DDAF COc1ccc(CCNC[C@H](O)c2cc(O)cc(O)c2)cc1 103231260 CCADMOBPNSAPBP-KRWDZBQOSA-N 303.358 1.972 0 1 DDAF C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(C)=O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 15057834 BUXZHZSVBKUBCL-DAZNYADOSA-N 308.374 1.833 0 1 DDAF biogenic CN(c1nccc(-c2cnc3ccccn23)n1)C1CCNCC1 40943301 UWOKGOQORAHTBX-UHFFFAOYSA-N 308.389 1.980 0 1 DDAF CCC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)CC 95894803 VSIVZVLAUDCIRJ-GRDNDAEWSA-N 302.374 1.509 0 1 DDAF CC(=O)O[C@H]1C[C@H](O)/C(C)=C/CC2=C(CO)C(=O)O[C@@H]2/C=C/1C 523041867 UNANNKAWBHGWLX-GEHHHGLQSA-N 322.357 1.180 0 1 DDAF biogenic CN1CCO[C@H]2CN(S(=O)(=O)c3ccccc3)CC[C@@H]2C1 299842260 FACOJSPBZILNNQ-HIFRSBDPSA-N 310.419 1.028 0 1 DDAF O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2ccccc21 299860577 GULDWYWFHFWKOW-UHFFFAOYSA-N 312.281 1.559 0 1 DDAF Nc1c(-c2nc3c(O)nc(O)nc3[nH]2)cnc2c(F)cccc12 587176744 QGUYWCQALAFGHV-UHFFFAOYSA-N 312.264 1.701 0 1 DDAF COC(=O)/C(=C\N(C)C)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587388084 VTHWQKFZJSWTCO-KQPPXVQYSA-N 318.373 1.920 0 1 DDAF NC(=O)NCCC[C@H](N)c1nc2cc(C(F)(F)F)cnc2[nH]1 587260377 UZGXOLICTVDACE-ZETCQYMHSA-N 316.287 1.425 0 1 DDAF O=C(CCc1nc2c(O)ncnc2[nH]1)Nc1cccc(F)c1 587163650 TUWSKLNPPQTFFA-UHFFFAOYSA-N 301.281 1.769 0 1 DDAF Oc1nc(O)c2cc3c(nc2n1)[C@@H](Cn1cncn1)CCCC3 587559565 ZZYIFTOIJWJFBJ-SNVBAGLBSA-N 312.333 1.538 0 1 DDAF CCOC(=O)[C@@H]1CCOCC[C@]12NCCc1ccc(O)cc12 963329659 QIFLMTWMRHQWGZ-YOEHRIQHSA-N 305.374 1.723 0 1 DDAF COc1cc([C@]2(O)CN3CCCC[C@@H]3CO2)cc(OC)c1OC 169315937 VCPFDGRYQKWDAY-DYVFJYSZSA-N 323.389 1.742 0 1 DDAF C[C@H](O)c1cc(-c2cc(F)c(CO)c(F)c2)c2c(N)ncnn12 206396540 NNJNFOJAJSCTDY-ZETCQYMHSA-N 320.299 1.802 0 1 DDAF CC(C)C(=O)NCC(C)(C)NC[C@@H](O)COc1ccccc1 28265713 BQYSVNWXLVDCBO-CQSZACIVSA-N 308.422 1.567 0 1 DDAF CC(C)C[C@@H](N)C(=O)N[C@H](C1CCCCC1)P(=O)(O)O 26290801 USKDACYAQRPCIN-YPMHNXCESA-N 306.343 1.560 0 1 DDAF COC(=O)N1CCCC[C@@H]1c1cc(C(=O)N2CCOCC2)no1 61927678 NZTORBUBHOYQRT-GFCCVEGCSA-N 323.349 1.440 0 3 DDAF NC(=O)[C@@H]1CN(S(=O)(=O)c2cccnc2)CC12CCCCC2 65259753 WLBCJHWPABVZOS-ZDUSSCGKSA-N 323.418 1.138 0 1 DDAF COc1ccc2c(c1)[n+]([O-])c(C)c(C(=O)c1ccccc1)[n+]2[O-] 71329794 BUOMEBOWGYOCNT-UHFFFAOYSA-N 310.309 1.655 0 1 DDAF COc1cc(O)cc2c1C(=O)[C@@H](O)[C@@H](c1ccc(O)cc1)O2 14728235 WECLSYISBIFCMA-HZPDHXFCSA-N 302.282 1.784 0 1 DDAF biogenic Cc1oc([C@@H]2NC[C@@H](O)[C@H]2O)cc1C(=O)Nc1ccccc1 40818063 XPEGIGALEVPIAG-VHDGCEQUSA-N 302.330 1.206 0 1 DDAF NS(=O)(=O)c1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1 45322581 ZAPGKYNGJMQAQI-UHFFFAOYSA-N 301.327 1.238 0 1 DDAF OC[C@@H](O)Cn1cc(CSc2nc3ccccc3s2)nn1 84538186 JFFDPEAKAJSIGU-JTQLQIEISA-N 322.415 1.533 0 1 DDAF CCOC(=O)CCNc1nc(N(C)CCN(C)C)ncc1C 82202585 SRZSOGJXKAHKBH-UHFFFAOYSA-N 309.414 1.148 0 1 DDAF COc1ccc2c3c1O[C@@H]1C(=O)[C@@H]4C[C@@H]4[C@@H]4[C@@H](C2)N(C)CC[C@]314 253633279 KGGLEXDPKVFULR-FAZOIKEPSA-N 311.381 1.789 0 1 DDAF O[C@H]1CC[C@H](Nc2ncc3nnn(-c4ccccc4)c3n2)CC1 261110800 HZRMFYAOISJZBB-AULYBMBSSA-N 310.361 1.926 0 1 DDAF COCC(=O)N1C[C@@H](OCc2ccncc2)[C@H]2OCCC[C@H]21 299843172 NSHIZZPXQIPILS-FMKPAKJESA-N 306.362 1.003 0 1 DDAF O=c1[nH]c(Oc2cnn(Cc3cccnc3)c2)nc2cnccc12 653699326 AATNBTJMPKQWHP-UHFFFAOYSA-N 320.312 1.750 0 1 DDAF Cc1cc(N)nc(CCc2cncc(N3CCN(C)CC3)c2)c1 584905750 QJETXLUKROHQMG-UHFFFAOYSA-N 311.433 1.904 0 1 DDAF in-vitro NCCOCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587244600 GVSAEPJDUDSWFN-UHFFFAOYSA-N 323.296 1.332 0 1 DDAF Nc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)c(C(F)(F)F)c1 587095569 LEMMMKORVRCNCZ-UHFFFAOYSA-N 310.239 1.909 0 1 DDAF NC(=S)Nc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587562456 AZXQEUUNGUNYSA-UHFFFAOYSA-N 313.342 1.759 0 1 DDAF N[C@]1(c2nc3c(O)nc(S)nc3[nH]2)C[C@@H]1c1ccccc1F 587153992 IKBITIBIRCRVPV-NXSYQRQQSA-N 317.349 1.828 0 1 DDAF Cc1cccc2ncc(C[C@@](F)(C(=O)O)P(=O)(O)O)n12 1772580368 BWDUCVYISDFKPP-NSHDSACASA-N 302.198 1.113 0 1 DDAF CC1(C)O[C@H]2CN(C(=O)OCc3ccccc3)[C@H](CO)[C@@H]2O1 5844939 BAKQOXPWCAOVAA-RDBSUJKOSA-N 307.346 1.520 0 1 DDAF O=C1C[C@]23CCCN2CCc2cc4c(cc2[C@H]3[C@@H]1O)OCO4 13434578 KINRRIROEVZHGD-BBWFWOEESA-N 301.342 1.223 0 1 DDAF biogenic CCOC(=O)/C=C1/C(=O)N(CC(=O)OCC)c2ccc(F)cc21 169328918 IUGCHIDTBMOVPH-XYOKQWHBSA-N 321.304 1.682 0 1 DDAF Cc1c(C[C@H](C)O)c(=O)oc2cc(O[C@H](C)C(=O)O)ccc12 2481325 TWAZIGQBBMCLCX-WCBMZHEXSA-N 306.314 1.877 0 1 DDAF Cc1cnc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cn1 6576734 MEOIQQFSWSCSJZ-UHTWSYAYSA-N 305.378 1.883 0 1 DDAF COc1cc(OC)c2c(c1)[C@H](O)[C@@H]1C[C@@](C)(O)OC[C@@H]1C2=O 2356466697 PTYCCMDOLVCXFB-AZLWOZFGSA-N 308.330 1.295 0 1 DDAF O=P(O)(O)[C@H](F)c1ccc([C@@H](F)P(=O)(O)O)cc1 27558969 QHMFBRKTZSWNGJ-YUMQZZPRSA-N 302.106 1.978 0 1 DDAF CO[C@H](c1ccc(C=O)n1CCc1ccc(O)cc1)[C@@H](O)CO 2356393159 BRXGBJMQZQFKJV-DLBZAZTESA-N 319.357 1.290 0 1 DDAF COC(=O)[C@@]1(CC(=O)c2cc(O)ccc2O)C=C(CO)CCC1 2356861153 UGDGYPOUVWCWQF-QGZVFWFLSA-N 320.341 1.933 0 1 DDAF CC(=O)c1nc(NC(=O)C(C)(C)N)sc1-c1cncc(N)c1 1911577469 FSRJGJACTVPIED-UHFFFAOYSA-N 319.390 1.666 0 1 DDAF CO[C@H]1C=C[C@]23c4cc5c(cc4C(=O)O[C@H]2CN[C@@H]3C1)OCO5 238751736 VALATXGDIQJFFL-RYEPZDOHSA-N 315.325 1.139 0 1 DDAF COC[C@@H]1CC(=O)N[C@@H]2C[C@H](NC(=O)c3ccco3)CC[C@H]12 618012056 SOQOUHJLGODKTN-UMSGYPCISA-N 306.362 1.329 0 1 DDAF COc1cncc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12 587204741 SLFOYMPYECNYIL-VIFPVBQESA-N 319.365 1.045 0 1 DDAF COC(=O)[C@@H]1CCC[C@]12N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963466710 DSKRLQCGLKXJFZ-BNLOLNQZSA-N 319.357 1.468 0 1 DDAF c1ccc([C@@]2(C3CNC3)NCCc3nc4ccccn4c32)nc1 962987444 MAHLJMHCTBVPQS-GOSISDBHSA-N 305.385 1.338 0 1 DDAF CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1 13532925 DEHBKCBJXJWRAZ-UHFFFAOYSA-N 318.377 1.820 0 1 DDAF COc1ccc2c(c1)C(=O)[C@H](C[C@H]1SC(=O)NC1=O)CO2 169327898 WYERPBBTXCMXNY-RDDDGLTNSA-N 307.327 1.628 0 1 DDAF Cc1ccccc1S(=O)(=O)N[C@@H]1OC(=O)C(Cl)=C1Cl 171551 QSHJBLSKWZXPCV-SNVBAGLBSA-N 322.169 1.845 0 3 DDAF CC[C@H](C)[C@@H](CO)NC(=O)[C@]1(C)CON=C1c1ccccc1 234297 INXCSOMNIHBXGM-DXCKQFNASA-N 304.390 1.950 0 1 DDAF COC(=O)SNN(C)S(=O)(=O)c1ccc(OC)cc1 29468766 HQGXKRNEPOQPBD-UHFFFAOYSA-N 306.365 1.235 0 1 DDAF C[C@@H](Cn1ccnc1)Cn1c(=O)[nH]c2c(Cl)cccc2c1=O 26378112 QDHOPXADCKPWEU-JTQLQIEISA-N 318.764 1.876 0 1 DDAF Cc1ccc2c(c1)N1C(=O)OC[C@H]1CCN(S(C)(=O)=O)C2 2356596529 MXTRNCANZRRLKH-GFCCVEGCSA-N 310.375 1.486 0 1 DDAF CC(=CCC=C(C)[C@@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O)C(=O)O 2356645054 DDAJBUQQWFXHDM-NTZNESFSSA-N 311.334 1.117 0 1 DDAF Cc1ccccc1C(=O)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@@H]1O 2356764348 BPUCADFRFOMHEA-HZMVEIRTSA-N 312.369 1.398 0 1 DDAF CC(=O)O[C@@H]1C=C2C(=O)OC[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12 5166324 PSJFPRLDKNCZGQ-OSRSDYAFSA-N 308.374 1.979 0 1 DDAF biogenic Cc1cnc(N2CCC[C@H](C(N)=O)C2)nc1NC1CCCC1 82203044 YHTNOFUQGKADAN-LBPRGKRZSA-N 303.410 1.841 0 1 DDAF CN1C(=O)NC[C@H]1C(=O)NCc1ccc(F)c(F)c1Cl 95553090 TZNQBXMMPSETQC-QMMMGPOBSA-N 303.696 1.258 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]21 257374302 ACKIMLHJQRKFGM-YFCYFFCWSA-N 308.374 1.833 0 1 DDAF endogenous,in-man Cc1ccc(OCC(=O)N2C[C@@H]3CN(C)CCO[C@H]3C2)cc1 299843187 NZYVXZMREKEVDJ-HOCLYGCPSA-N 304.390 1.163 0 1 DDAF COCC(=O)N1C[C@H]2CCCO[C@@H]2[C@H](N(C)Cc2ccco2)C1 299842392 OQFDCEDLRJRHCX-UNEWFSDZSA-N 322.405 1.364 0 1 DDAF Nc1cc(C(=O)O)cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587251699 LPUNIWLCTCNUCN-UHFFFAOYSA-N 321.300 1.486 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccs1)(C(O)O)O2 587413885 QUTPPVPXPAZHOV-OAHLLOKOSA-N 305.355 1.810 0 1 DDAF Cc1cccc(NC(=O)Cc2nc3c(O)nc(N)nc3[nH]2)c1C 587239240 NMDASOLWYDBIGJ-UHFFFAOYSA-N 312.333 1.439 0 1 DDAF S=C1NN[C@H]([C@H]2NCCc3cccc(-c4ccccc4)c32)N1 962661893 LACGPGJEAZVVKC-JKSUJKDBSA-N 310.426 1.849 0 1 DDAF COc1cccc(CN2C[C@@H](C(=O)N3CCCO3)CCC2=O)c1 11813883 XBCKRRGCYDSOPP-AWEZNQCLSA-N 318.373 1.598 0 3 DDAF O=c1[nH]c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nn12 13642879 FLHRNVLCKMTQAP-UHFFFAOYSA-N 312.716 1.956 0 1 DDAF CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](C)[C@@H]1CCCO 13656837 VHOWRRSBOGGDSE-WWGRRREGSA-N 313.394 1.147 0 3 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1[C@@H]2C[C@@H]3CN(C2)C[C@@H]31 103204866 MRKYTIJPEALHEE-LIEMUPCESA-N 321.808 1.611 0 1 DDAF CC(=O)N1C[C@@H]2C(c3ccccc3)[C@@H](C1)N2C(=O)NC(C)C 100084223 OIIKDWKZUVPULS-HUUCEWRRSA-N 301.390 1.803 0 1 DDAF Cc1nnsc1C1=NN[C@H]2SC(c3ccccc3F)=NN12 103206404 FJRQBOPGXCZSOP-GFCCVEGCSA-N 320.378 1.945 0 1 DDAF COC(=O)C1=C[C@H](O)[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C(=O)OC 2356469475 PLGSEPGVNWNSHQ-KOPCRSHDSA-N 308.374 1.692 0 1 DDAF CCOC(=O)[C@@]1([C@@H](NC(=O)OC)c2ccco2)CCCC1=O 36384619 BASZLEUXQZXVLX-WFASDCNBSA-N 309.318 1.979 0 1 DDAF O=C(N[C@H]1CNC1=O)OCc1ccc(C2CCOCC2)cc1 219335698 JDPFSKJKSRQAJL-AWEZNQCLSA-N 304.346 1.305 0 1 DDAF C[C@]12C(=O)N(CCc3ccc(O)cc3)C(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1 138707334 HJLDVSLYLWZYOY-PURYLZLUSA-N 315.369 1.877 0 1 DDAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccc(O)cc1)C2 253868782 GFOOTRIURAVHGP-DOERSZECSA-N 305.330 1.485 0 1 DDAF O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O)Nc1nccs1 299882373 PPKIUAMTMFUVDD-GAIPPQHRSA-N 317.370 1.279 0 1 DDAF Cn1nccc1CS(=O)(=O)Cc1nc2cccc(O)c2[nH]1 586923808 WJEOABUMTAAVQL-UHFFFAOYSA-N 306.347 1.117 0 1 DDAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587960796 BXJIASVVRUGFPR-RKDXNWHRSA-N 308.359 1.967 0 1 DDAF NCCOCCOCCc1nc2cc(C(F)(F)F)ncc2[nH]1 587245558 AVJJISXTFLDNRG-UHFFFAOYSA-N 318.299 1.511 0 1 DDAF COc1ccccc1NC(=O)NC1C[C@H]2COC[C@H](C1)N2C 100940390 ZGYZHDNVYAKHOD-STQMWFEESA-N 305.378 1.678 0 1 DDAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1CCc1cc(CO)c(O)cc12 27102572 OVWWJPDVMIKQJH-BRSBDYLESA-N 306.402 1.858 0 1 DDAF COc1ccc(NC(=O)SC[C@H](NC(C)=O)C(=O)O)cc1 66259646 YCZPZCRADOKXDH-NSHDSACASA-N 312.347 1.550 0 1 DDAF COC(=O)[C@@H]1CC2=C(CN1C)N(Cc1ccc(OC)cc1)[CH]N2 2356319788 GNWQGXWEHXRVDX-HNNXBMFYSA-N 316.381 1.308 0 1 DDAF CC(C)C[C@H](NC(=O)C1CCCCC1)C(=O)N[C@H]1COCC1=O 26148396 BEIIEAZQZQTIFA-KBPBESRZSA-N 324.421 1.182 0 1 DDAF CC[C@](C)(CC(=O)OC)C(=O)C[C@@H]1C(=O)O[C@](C)(O)[C@@H]1C 2356553503 CMLDJRGEIMISGK-MMDVMMEASA-N 300.351 1.443 0 1 DDAF CC[C@H](O)[C@](O)(CC(C)C)C(=O)OC[C@H]1CCN2CCC[C@@H]12 2356585482 RHBBQERWZVVUFF-WBTNSWJXSA-N 313.438 1.562 0 1 DDAF N=CN1[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 137299444 VCUQNXOJJSWCPU-FMKPAKJESA-N 302.374 1.908 0 1 DDAF C[C@H]1CCC[C@H](C)N1CCCNC(=O)CN1C(=O)CC[C@H]1C 40511703 SNRCHKHHNRQFLC-SOUVJXGZSA-N 309.454 1.767 0 1 DDAF COc1ccc2c3c1O[C@@H]1[C@@H](F)C=C[C@]4(O)[C@@H](C2)NCC[C@]314 254201516 TZHVOBGLYHLKNY-OZMLEBDFSA-N 303.333 1.251 0 1 DDAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2cnnc(O)c2[nH]1 587071090 VWKSRBLTYCMYBF-VIFPVBQESA-N 303.753 1.997 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3cc(C)ccc3[nH]2)n(C)c1 586946708 CZNBLVJRMVYZGM-UHFFFAOYSA-N 304.375 1.785 0 1 DDAF Cn1ncc(Br)c1-c1ccc2c(O)nc(O)nc2n1 587367095 RXGMVYLKKGPECY-UHFFFAOYSA-N 322.122 1.599 0 1 DDAF CC(=O)N[C@H](Cc1nc2c(N)ncnc2[nH]1)c1ccc(C)cc1 587216561 FNUHJFBFZWPNAU-GFCCVEGCSA-N 310.361 1.663 0 1 DDAF Cn1cc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)cn1 143689801 YFVHXPJXPIIXGA-LBPRGKRZSA-N 323.404 1.837 0 1 DDAF Cn1ncc2c(NCCO)nc(NCc3cccc(F)c3)nc21 1772630000 WSRKKYXONRQHIU-UHFFFAOYSA-N 316.340 1.519 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1[C@H]2C[C@@H]3CN(C2)C[C@@H]31 13891418 MRKYTIJPEALHEE-HHFXWNNXSA-N 321.808 1.611 0 1 DDAF O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(CN1Cc1ccc(Cl)cc1)O3 15937129 KQWXUCDJVHSNFZ-IHRRRGAJSA-N 311.790 1.952 0 3 DDAF N=C(N)c1cccc(-c2cc(-c3ccc(C(=N)N)nc3)on2)c1 103226169 JCHYMZNGEIOSCO-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF CCNC(=O)Nc1nc2cc(-c3cncnc3)c(=O)[nH]c2s1 103264853 VZSGYUDWPWWDMZ-UHFFFAOYSA-N 316.346 1.583 0 1 DDAF C[C@H](N)c1csc(Nc2ccc(C(=O)NCCO)cc2)n1 61907605 LACRJZKLOCMMLU-VIFPVBQESA-N 306.391 1.629 0 3 DDAF CN1CCC[C@H](NC(=O)c2ccc(O)c3nc(C4CC4)[nH]c23)C1 118660785 NUIBNWKZKSUNBU-NSHDSACASA-N 314.389 1.970 0 1 DDAF Cn1nnnc1-c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)cc1 27870943 BSLXAMAFHRJACV-LLVKDONJSA-N 315.255 1.129 0 1 DDAF CC(=O)Cc1cc(=O)c2c(C)cc(O)c(CC(=O)CO)c2o1 14455409 FMJWFOWIKRTDNL-UHFFFAOYSA-N 304.298 1.042 0 1 DDAF biogenic 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3 DDAF CN1CCc2ccc(OCCCN3CCOCC3)cc2C1=O 1857598593 IXCLZFQGAKYLQZ-UHFFFAOYSA-N 304.390 1.416 0 1 DDAF C[C@H]1COC(=O)CC=C[C@@H](C)COC(=O)[C@H]2CCCN2C1=O 253993066 BBBADAQSTKYQGG-FRRDWIJNSA-N 309.362 1.296 0 1 DDAF N[C@@H](Cc1cc2ccccc2cc1CP(=O)(O)O)C(=O)O 29394449 MLRLKRRPFPNIEO-ZDUSSCGKSA-N 309.258 1.472 0 1 DDAF CCN(CC)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1 26023062 RMXAMIYVQATSMH-CYBMUJFWSA-N 316.423 1.140 0 1 DDAF N=C(N)c1ccc(-c2ccc(-c3cnc(C(=N)N)nc3)cn2)cc1 29129818 UGTFNEPYBJRAAT-UHFFFAOYSA-N 317.356 1.774 0 1 DDAF Cn1c(=O)c2cc3nc(-c4ccccc4)[nH]c3cc2n(C)c1=O 26376791 JIJXCRPNTPZZGE-UHFFFAOYSA-N 306.325 1.781 0 1 DDAF COC(=O)[C@H]1CC2=C(CN1Cc1cccnc1)N(C(C)C)[CH]N2 2356558887 PBMJYMCBMASXBU-OAHLLOKOSA-N 315.397 1.473 0 1 DDAF CCc1c(OC)cc2c(c1O)C(=O)CC[C@]21C[C@H](O)C(=O)O1 2356770412 PDJSZHDYTSMZSW-ZBEGNZNMSA-N 306.314 1.443 0 1 DDAF CC1=CCC[C@](CC(=O)c2cc(O)ccc2O)(C(=O)O)[C@H]1O 2356838393 LZOGONBJGLNWRO-GOEBONIOSA-N 306.314 1.843 0 1 DDAF CC(=O)OCCC(=O)[C@@H]1[C@@H]2CC[C@H](CO)C[C@@H]2C=C[C@]1(C)O 2356851820 QKFGCQVQSIROLT-QZLJAVCYSA-N 310.390 1.471 0 1 DDAF COc1c(C[C@@H](O)C(C)(C)O)c(=O)n(C)c2c(OC)cccc12 39204320 DJMKHHUYTPOXRM-CYBMUJFWSA-N 321.373 1.230 0 1 DDAF CC1(C)[N+]([O-])=c2ccc(/C=C/c3ccc4c(c3)OCO4)cc2=[N+]1[O-] 45284303 QHXQDQPWNZHUIF-ONEGZZNKSA-N 324.336 1.313 0 1 DDAF CC(=O)Nc1cc(-c2cccc(N)n2)nc(-n2nc(C)cc2C)n1 40422795 IJOJVQBWEGAGTM-UHFFFAOYSA-N 323.360 1.882 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc([S@](C)=O)c(C)c2)C(=O)O1 40641523 MTYRTHKZFKIZMG-LAJNKCICSA-N 310.375 1.194 0 1 DDAF CCCCN(C)C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C 618013959 FEKFWZBAWVBBPP-XEZPLFJOSA-N 318.421 1.453 0 1 DDAF Cc1ccnc2[nH]c([C@H](CC(N)=O)NC(=O)CC(C)C)nc12 587204924 UXVANOUDFXIYBL-JTQLQIEISA-N 303.366 1.345 0 1 DDAF CCS(=O)(=O)c1cccc(Cc2nc3c(O)ncnc3[nH]2)c1 586922753 ZEQLQVXQNJMECY-UHFFFAOYSA-N 318.358 1.443 0 1 DDAF NS(=O)(=O)c1ccc2nc([C@H]3CCCC(=O)CC3)[nH]c2c1 586887051 SFPTXVKLUCQQJW-VIFPVBQESA-N 307.375 1.827 0 1 DDAF O=C1CSC[C@H](c2nc3ccnc(Br)c3[nH]2)N1 587042257 BTQAKZXHQITILY-ZCFIWIBFSA-N 313.180 1.625 0 1 DDAF COC[C@]12Cc3ccc(O)cc3[C@](C)(CCc3nnnn31)C2 13755918 KHRGJUMOPONGBN-HZPDHXFCSA-N 300.362 1.571 0 1 DDAF O=C(O)c1ccc(CCn2cnc3c2NC=NC[C@@H]3O)s1 13807623 SWWRAXHRGMVRKY-VIFPVBQESA-N 306.347 1.373 0 1 DDAF N[C@H]1CCCN(c2nc3ccc[n+]([O-])c3n2Cc2ccccc2)C1 14953945 SENSQVSLSYEBPT-HNNXBMFYSA-N 323.400 1.646 0 1 DDAF COc1ccc(C=CC(=O)NCCCCNC(=N)N)cc1OC 2356388369 CCZXUYRSGKPBHZ-UHFFFAOYSA-N 320.393 1.096 0 1 DDAF CC(C)(C)[C@@H]1C[C@H]2OC(=O)[C@]34CC=C[C@@]23[C@]12CC(=O)O[C@H]2O4 103143412 GWABCRBGTPOPFG-YURIBWKUSA-N 304.342 1.953 0 1 DDAF CN1CC[C@]2(CCC[C@@H](CP(=O)(O)O)C2)C[C@@H]1C(=O)O 27107855 LIZTZLPTBAIIPI-WZRBSPASSA-N 305.311 1.520 0 1 DDAF O=C(C[C@H]1NCCC[C@@H]1O)Cn1ccc2ccccc2c1=O 26576287 ZTCCPWIJRZKNSC-CVEARBPZSA-N 300.358 1.074 0 1 DDAF CN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 40891684 BSIMUCFMGOYWKP-GWLLULGVSA-N 312.369 1.024 0 1 DDAF COc1cc(C(F)F)ccc1OC(=O)[C@@H](N)CCC(=O)O 87722735 PCHYSWOAANVWMH-QMMMGPOBSA-N 303.261 1.730 0 1 DDAF CCNC[C@H](O)COc1cc2c(cc1OC)C(=O)[C@H](C)OC2 96908387 MUBCEEJEIRPQLX-JQWIXIFHSA-N 309.362 1.146 0 1 DDAF CC(=O)OCC1=C2C[C@H](O)[C@@]3(C)O[C@@H]3CC/C(C)=C/[C@H]2OC1=O 238746439 DVGYQUIAYRCSRO-MDLGQMEHSA-N 322.357 1.420 0 1 DDAF Cn1nnnc1Sc1ncnc2c1ncn2CC1CCC1 98082860 HCXISLBQMIAFGW-UHFFFAOYSA-N 302.367 1.301 0 1 DDAF CCCSC[C@@H]1CN(Cc2c[nH]c3c2N=CN[C@H]3N)C[C@@H]1O 261105033 HHTAGMPJXNIAEC-SLEUVZQESA-N 323.466 1.171 0 1 DDAF CN(C)C(=O)c1ccc2nc([C@@H](O)C3CCOCC3)[nH]c2c1 586914193 WGKMHOCIZIQLOI-AWEZNQCLSA-N 303.362 1.725 0 1 DDAF COc1cc2c3c(c1)O[C@H](c1c(O)ncnc1O)[C@@H](C2)C3=O 587436709 RYTWVYICWXCXHH-SDBXPKJASA-N 300.270 1.385 0 1 DDAF Cn1nc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c(F)c1O 587155533 NSGAGBURTUJXQJ-UHFFFAOYSA-N 310.310 1.212 0 1 DDAF OC[C@@H](O)[C@H](O)c1nc2cc(Br)cc(Cl)c2[nH]1 586887107 HEYGFNYRVVBYKE-APPZFPTMSA-N 321.558 1.365 0 1 DDAF O=Cc1ccc(OCCc2nc3c(O)nc(S)nc3[nH]2)cc1 587566542 RYCMEEZBNPXDFL-UHFFFAOYSA-N 316.342 1.781 0 1 DDAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2nccnn2)N1 963226298 LGAJZMHBUVCXPL-KGLIPLIRSA-N 307.313 1.108 0 1 DDAF COc1cccc(OCc2nnc(SCC(=O)N(C)C)o2)c1 17227831 NYJMBCHMLZNABO-UHFFFAOYSA-N 323.374 1.838 0 1 DDAF Cc1[nH]c(=O)c(C(=O)c2cc(Cl)ccc2O)cc1C(=O)O 1008920 YDKMGTCMPHCNTJ-UHFFFAOYSA-N 307.689 1.972 0 3 DDAF CCC[C@@H]1C[C@H](O)[C@@]2(OC(=O)c3c2cc(OC)c(OC)c3O)O1 2356334311 DGQQJNWIUCEYSV-OEODGHQXSA-N 324.329 1.683 0 1 DDAF CCC[S@](=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26576266 ALWMLTKBLUFEAH-WHEQGISXSA-N 324.402 1.666 0 1 DDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCCC(C)(C)C)[C@H]1O 2356388740 PLGWSVUSISPPJJ-QMIVOQANSA-N 309.410 1.243 0 1 DDAF COc1ccc2c(c1)O[C@@H]1[C@@H]3C=C[C@H](OC)C=C3OC[C@@]21O 2356498490 AUDQHYJEGIEFSB-ZSRFRPKPSA-N 302.326 1.759 0 1 DDAF CN1CCC(N2C[C@H]3C[C@H]2C(=O)Nc2ccccc2O3)CC1 2356693127 YTMAASLXGAUPDW-HIFRSBDPSA-N 301.390 1.555 0 1 DDAF O=C(NC[C@H](O)CO)[C@@H]1C[C@H](CCC2CCCCC2)CCN1 1911570710 LYYJIZRCOAJGMV-PMPSAXMXSA-N 312.454 1.185 0 1 DDAF CCNC[C@H]1C[C@@H]1CNCCCCNC[C@H]1C[C@@H]1CNCC 43060515 KHXVWBSQJUHBHS-BRSBDYLESA-N 310.530 1.437 0 1 DDAF CO[C@H]1C=CC2=CCN3C[C@H](O)c4cc5c(cc4[C@]23C1)OCO5 135855969 VBJYPSPIKMUCLP-QITLCBANSA-N 313.353 1.875 0 1 DDAF CCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@@H](C)CN2 82212387 VBIBDSLYGMANRB-VIFPVBQESA-N 318.333 1.252 0 1 DDAF COc1cc(O)ccc1[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1O 653714800 MDNDRVOVCSEAMC-HZPDHXFCSA-N 318.281 1.489 0 1 DDAF Cc1nc(N)sc1C(=O)n1ncc2ccc(Cl)cc2c1=O 587654362 STQCQTZBVWGOTP-UHFFFAOYSA-N 320.761 2.086 0 1 DDAF CCCN(CCNC(C)=O)[C@H]1COc2cccc(OC)c2C1 13737101 WLDXPKVWTUVBFJ-CQSZACIVSA-N 306.406 1.847 0 1 DDAF CCOC(=O)CN1C(=O)N[C@@H](c2ccco2)C(C(=O)OC)=C1C 13816383 FJBCTHSMZSHFLJ-ZDUSSCGKSA-N 322.317 1.356 0 3 DDAF COc1ccc([C@@H](CC(=O)NCC(N)=O)c2ccccc2)cc1 14962344 BTAKIKCSVHBHEC-INIZCTEOSA-N 312.369 1.819 0 1 DDAF COCCN1C(=O)C[C@H]2C(=C(N)Oc3cc(C)ccc32)C1=O 206390942 KTHRTEBVYWYQMF-LLVKDONJSA-N 302.330 1.047 0 3 DDAF CNCc1ccccc1-c1nc(=N)[nH]c(=NCc2ccccc2)[nH]1 1857576451 UWARUFWLIWEEOT-UHFFFAOYSA-N 320.400 1.705 0 1 DDAF O=C(O)C[C@]12CC3(O)CC(C(=O)O)(C1)C[C@@](CC(=O)O)(C3)C2 1857774114 LEIHGDDJIIHHTP-DGKWVBSXSA-N 312.318 1.092 0 1 DDAF Cc1cc(=O)cc2c3c1C[C@@H]1[C@H]4C[C@@H](C)[C@@](CC2)(C(=O)O4)[C@]31O 257560435 UYWLIDSGDVLTEF-RFIOUTRPSA-N 312.365 1.613 0 1 DDAF CC(C)NC(=O)NCC1(COc2ccccc2)C[C@H](O)[C@@H](O)C1 2356515917 FXNQFVHRYNKXLA-GJZGRUSLSA-N 322.405 1.275 0 1 DDAF C[C@]12CC[C@H]3O[C@@H](CN)OC[C@]3(C)[C@@H]1CC[C@@H]1OC(=O)C[C@H]12 2356874197 YTUUQJIRINEBJY-ZVQWZBMFSA-N 309.406 1.835 0 1 DDAF CCc1nc(C(=O)N2CCC[C@H](C(=O)OCCN)C2)cs1 82069508 CXAXQFFYWWAMOM-JTQLQIEISA-N 311.407 1.060 0 1 DDAF O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)Cc1ccncc1 45353440 CBCKZQJVGZGJSZ-OAHLLOKOSA-N 307.353 1.494 0 1 DDAF O=C(CN1CCC[C@H]1C(=O)N1CC[C@H](F)C1)N1CCCCC1 96177616 XALGUEWIKOCUNL-KBPBESRZSA-N 311.401 1.034 0 1 DDAF CC(C)CCc1cc(NCCNc2ccnc(N)n2)nc(N)n1 96906119 CZQVBLWNQGJAEL-UHFFFAOYSA-N 316.413 1.544 0 1 DDAF CC(=O)N(C)c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1 14963940 VAGJTJXMHVDKCU-PJODQICGSA-N 321.396 1.671 0 1 DDAF CN1CCN(C2=Nc3cc(F)ccc3N=C3NCN(C)[C@@H]32)CC1 169712873 KVAIWCQWNAJSJJ-AWEZNQCLSA-N 316.384 1.008 0 1 DDAF c1ccc(OCc2cc(OCCN3CCOCC3)no2)cc1 1857620706 NYPUUKKNRHWFCL-UHFFFAOYSA-N 304.346 1.965 0 1 DDAF c1cnc(N2CCN(CCOC[C@H]3CCCCO3)CC2)nc1 20600298 RKOQEKZJXWLKAQ-OAHLLOKOSA-N 306.410 1.184 0 1 DDAF COc1ccc(CN2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)cc1 100995437 DGWNIRKQZHUQNB-SZOQZIPDSA-N 315.325 1.062 0 1 DDAF N=C(N)c1cccc(NCC(=O)NCCCCCCC(=O)O)c1 26728694 NICSAUCHDSCZFE-UHFFFAOYSA-N 320.393 1.534 0 1 DDAF CC[C@@H](C)c1nc2nc(N3CCC[C@@H]3CO)ccc2[nH]c1=O 82231441 AEPVUSQBXLDESU-GHMZBOCLSA-N 302.378 1.793 0 1 DDAF CC(C)=CCn1cnc2c(ncn2[C@H]2CC[C@@H](CO)O2)c1=N 377364998 WWQZHZXCCNVZSN-NWDGAFQWSA-N 303.366 1.348 0 1 DDAF CCNC[C@@H]1C[C@@H]1CNC[C@@H]1C[C@@H]1CNC[C@@H]1C[C@H]1CNCC 299810543 FJEMESVNWZJFIN-ZUQJMZMUSA-N 322.541 1.293 0 1 DDAF C[C@@H](O)Cc1nc2cc(I)cnc2[nH]1 586891715 OYLPEQUQEJTSLW-RXMQYKEDSA-N 303.103 1.486 0 1 DDAF Nc1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)ccn1 587652643 XIPDYZHNCQGCMC-UHFFFAOYSA-N 300.705 1.716 0 1 DDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(CCN3CCC[C@H]3C2)N1 962907113 SSLNCMRRJDEWKY-QRTARXTBSA-N 304.365 1.878 0 1 DDAF CCOC(=O)[C@@]1(CC2CC2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962897865 DFUPINYJNMMLEA-YOEHRIQHSA-N 321.348 1.983 0 1 DDAF CC(C)(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1 5351256 FAZPZNCEAZRGPY-UHFFFAOYSA-N 314.388 1.895 0 1 DDAF CNCC(=O)Nc1ccc([C@@H]2NC(=O)Cc3ccccc32)cc1 1568415 MWAVQYYNMDPWIO-SFHVURJKSA-N 309.369 1.606 0 1 DDAF Cc1cc(=O)cc2c3c1[C@@H](O)[C@H]1[C@@H]3[C@]3(CC2)C(=O)O[C@@H]1C[C@H]3C 1857563438 MRTSZHTXECODOE-NJRGFWDSSA-N 312.365 2.000 0 1 DDAF COc1ccc(C[N@@]2C[C@H]2Cn2cc(C)c(O)nc2=O)cc1 1857622713 QNRYIOOHCVQAIU-UGSOOPFHSA-N 301.346 1.150 0 1 DDAF COc1cc(Cc2c(N)nc(N)nc2Cl)cc(OC)c1OC 27619709 HGDSWAFBFCKSIU-UHFFFAOYSA-N 324.768 1.911 0 1 DDAF in-vitro O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)NCCc1ccccc1 4101350 JRCKSICHGNOIBW-MDBPOYHNSA-N 324.380 1.152 0 1 DDAF CCCCCCC1=NOC[C@@]1(C)C(=O)NCCOCCO 4213609 LHVNYXIVADUJPS-OAHLLOKOSA-N 300.399 1.474 0 1 DDAF Cc1cc(O)cc2c1C(=O)C[C@@](O)(Cc1cc(=O)cc(O)o1)O2 100307939 UPCIFQHZBUREPV-MRXNPFEDSA-N 318.281 1.256 0 1 DDAF in-vitro CCOC(=O)CN1C(=O)S[C@H](Cc2cccc(N)c2)C1=O 103294042 CKYVCANPTUNTOU-LLVKDONJSA-N 308.359 1.438 0 1 DDAF CC(=O)Nc1ccc(OC[C@H](O)[C@@H](C)NC(C)(C)CO)cc1 28768489 WRHUKDFIQNYVQN-ABAIWWIYSA-N 310.394 1.134 0 1 DDAF CC(C)[C@H](NC(=O)[C@@H]1SC(C)(C)S[C@@H]1C(=O)O)C(=O)O 66079370 OTRIHXFZVAYUSY-RNJXMRFFSA-N 321.420 1.250 0 1 DDAF COc1ccc(CC[C@H](C=CCNC=N)NC=N)cc1OC 2356758776 GZKWPDWKTGQICT-AWEZNQCLSA-N 304.394 1.955 0 1 DDAF Oc1ccc2c(c1)O[C@H](O)[C@]1(O)c3cc4c(cc3O[C@H]21)OCO4 2356786107 YZFWLKNHOXMZIE-PMPSAXMXSA-N 316.265 1.153 0 1 DDAF O=C(CC(=O)c1cccn1Cc1ccc(F)cc1)c1nnn[nH]1 32064009 HTELGFCQKUUNOW-UHFFFAOYSA-N 313.292 1.644 0 1 DDAF O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)cc(O)c2)[C@@H]1O 14643758 SRHDEHLQIMAWNV-HUUCEWRRSA-N 304.254 1.186 0 1 DDAF biogenic C[C@H]1CCCCN1S(=O)(=O)c1ccc(N2CCC2=O)cc1 95592883 VFNXADRXERYLBI-LBPRGKRZSA-N 308.403 1.986 0 1 DDAF C[C@H](CN1C=CN(C)/C1=C/N=O)NS(=O)(=O)C(F)(F)F 148130165 BGCPTWHZKKQRKD-BESBCXERSA-N 314.289 1.098 0 1 DDAF O=C1CCC(=O)N[C@H](c2ccc3c(c2)OCO3)C/C=C\CCN1 95662119 GPJNPVJALAPLNW-FYDYADQUSA-N 316.357 1.819 0 1 DDAF O=C(CCC1CCCC1)n1nc(Br)c(O)nc1=O 1857601669 CPCATUUWSWZTKO-UHFFFAOYSA-N 316.155 1.717 0 1 DDAF COCC(=O)Cc1nc2ccc(CN3CCOCC3)cc2[nH]1 587563589 VCJXJSZJNJWLLN-UHFFFAOYSA-N 303.362 1.153 0 1 DDAF CCOC(=O)N1CC[C@@]2(C1)NCCc1c(C(=O)O)cccc12 963131246 MTAVQHHKHYIEQG-INIZCTEOSA-N 304.346 1.588 0 1 DDAF CCn1c(N)c(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21 5847933 WGQMNRQVAIDBRB-UHFFFAOYSA-N 308.341 1.765 0 1 DDAF COc1ccc(C[C@@]2(O)Oc3cc(O)ccc3C2=O)cc1O 13311888 HBEFLXKTZCXMQU-MRXNPFEDSA-N 302.282 1.613 0 1 DDAF endogenous,in-man CC(=O)O[C@@H]1CC=C(C)[C@]2(O)[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@]12C 13321141 YNIPIBVFVRXGEW-NGJZNIAHSA-N 308.374 1.977 0 1 DDAF biogenic COC(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1 13441412 DLCRQHNRVUPUNJ-UHFFFAOYSA-N 307.327 1.723 0 1 DDAF CC=CC(C)=C[C@@H](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1 1857626344 ATUBIBZJAGAIBW-OCCSQVGLSA-N 307.390 1.908 0 1 DDAF CCOC(=O)C1=C(C)[C@H](c2ccc(OC)cc2OC)NC(=O)N1 340001 KPNKNMIOQBVBSD-CYBMUJFWSA-N 320.345 1.895 0 3 DDAF NC(=O)Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21 64527761 IJWIFRLVNMBBGB-UHFFFAOYSA-N 318.340 1.714 0 1 DDAF COC(=O)c1c(OCC(=O)O)nc(C(C)(C)C)nc1SC 26736068 KYOLAJCUYBZNNR-UHFFFAOYSA-N 314.363 1.746 0 1 DDAF CCNCCCNCc1ccccc1CNCCCNCC 27524906 FGVQSUUDAYJZSI-UHFFFAOYSA-N 306.498 1.865 0 1 DDAF C[C@]12CC(=O)[C@H]3[C@@H]([C@H](O)C[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1C[C@H](O)C2 2356568247 IQWPIVUYONOUOY-SFVGDENISA-N 322.445 1.901 0 1 DDAF COc1cc(O)c2c(c1)C(=O)[C@@H]1C[C@](C)(OC)OC[C@H]1[C@@H]2O 2356588137 JSVRKOTVDFJIKS-NSLUBLRVSA-N 308.330 1.646 0 1 DDAF CN1CC(C(=O)N[C@@H]2CC[C@H](c3ccccc3)C2)=C(O)C1=O 219139479 ZKPFBSIUNBOXEC-QWHCGFSZSA-N 300.358 1.723 0 1 DDAF O=C1c2cncc(c2)[C@H](O)CNCCc2c1[nH]c1ccccc21 14612625 VHXXSFCTDCAIPR-MRXNPFEDSA-N 307.353 1.973 0 1 DDAF biogenic N[C@@H](Cc1c[nH]cn1)C(=O)Cc1c(F)c(F)c(F)c(F)c1F 40917239 HNCAOHFUJOSUPP-ZETCQYMHSA-N 319.233 1.787 0 1 DDAF Cn1c(=O)c2nc(-c3cccc(Cl)c3)cnc2n(C)c1=O 45347318 JDGUXJWSXLMPSH-UHFFFAOYSA-N 302.721 1.348 0 1 DDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NC1CCCC1 618015093 SUWKAQWXCBWJPT-RBOXIYTFSA-N 316.405 1.253 0 1 DDAF CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccc(C)cc3)C[C@@H]2C1 299841708 CHIIFRJXQLRMKO-HOTGVXAUSA-N 315.417 1.135 0 1 DDAF COC(=O)c1ccc(O)c(-c2ccc3c(O)nc(O)nc3n2)c1 587559985 RYWRMQZSCTYDHD-UHFFFAOYSA-N 313.269 1.595 0 1 DDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CN=CNC2=O 587597773 WHOWNRALKWGSQR-CXAGYDPISA-N 324.292 1.251 0 1 DDAF COCCNc1nc(N)c2c(O)nn(Cc3ccccc3)c2n1 169329888 VABVYAFSWZLNQP-UHFFFAOYSA-N 314.349 1.221 0 1 DDAF CC[C@@H]1C(=O)OC[C@H]1Cc1c[n+](CCCOC(C)=O)cn1C 169339239 QNUBDUQQJAYKBR-HIFRSBDPSA-N 309.386 1.008 0 1 DDAF CC(=O)O[C@H]1CC[C@]2(O)C[C@@]1(C)CC[C@H]1[C@H](C)C(=O)O[C@@H]1C2=O 206012213 KNDNWCLWDXDPBC-RWGFFHHOSA-N 324.373 1.380 0 1 DDAF NC1=Nc2[nH]cnc2[C@H](OCc2cncc(Br)c2)N1 27564272 PFYZTDBTAKFOTL-JTQLQIEISA-N 323.154 1.332 0 1 DDAF CCCSC[C@@H]1CN(Cc2c[nH]c3c2N=CN[C@@H]3N)C[C@@H]1O 28465719 HHTAGMPJXNIAEC-HUBLWGQQSA-N 323.466 1.171 0 1 DDAF CCCN1CN[C@@H]2[C@H](C1)C(=O)NC(=O)N2c1ccccc1F 213813283 DPNKBECFCNJAPO-GWCFXTLKSA-N 306.341 1.097 0 1 DDAF COc1cc(O)c2c(O)c3c(cc2c1)C[C@](C)(CO)OC3=O 13384037 DLSHZKBUIPURPY-MRXNPFEDSA-N 304.298 1.724 0 1 DDAF biogenic CNC(=O)[C@@H](c1csnn1)[S@@](=O)c1ccc(Cl)cc1 40577186 WYJSRIKEXHNXGH-GIGQVBGESA-N 315.807 1.786 0 1 DDAF CNS(=O)(=O)CCc1ccccc1[C@@H]1Cc2nccn2C1 40895637 FQZYLYAFBBAGRL-CYBMUJFWSA-N 305.403 1.315 0 1 DDAF NC(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 3264098 FIQQIPHKDSOREA-XVKPBYJWSA-N 318.160 1.446 0 3 DDAF NC(=O)CCn1c(Cn2nnc3ccccc32)nc2ccccc21 26247765 WIPXJXDQNSAEMO-UHFFFAOYSA-N 320.356 1.705 0 1 DDAF CC(=O)O[C@@H]1C[C@@H]2O[C@@]34C=C(C)CC[C@@]3(C)[C@@]1(C)[C@@]2(CO)O4 2356674518 LQGKPIOCOMRQQA-LGNVQCELSA-N 308.374 1.931 0 1 DDAF CN(C)CCOC(=O)C1=CC2=C3CSCCC3=N[C@@H]2C=C1 72121484 MEPCADZWEOEKIZ-CQSZACIVSA-N 304.415 1.844 0 1 DDAF Cc1nc(N)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1 95554773 PQQNUIZZMSTORP-UHFFFAOYSA-N 307.321 1.544 0 1 DDAF CN1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCC1 95893480 NLVRTHJOCWKCNF-ZACQAIPSSA-N 300.402 1.982 0 1 DDAF Cc1ncsc1C(=O)N[C@@H](Cc1ccccn1)C1CC(O)C1 230552977 XRIATIYHFWYGIN-UBHUBRDASA-N 317.414 1.959 0 1 DDAF O=C(CN1C(=O)N[C@H]2CCS[C@H]2C1=O)Nc1ccc(F)cc1 618016362 QOPAEEWNCGRLFZ-CMPLNLGQSA-N 323.349 1.190 0 1 DDAF Cc1cc(CN2CC[C@H]3[C@@H]2CCN3CC(=O)N(C)C)oc1C 299843646 VSGGDQXXYAZSLL-HOTGVXAUSA-N 305.422 1.633 0 1 DDAF COC(=O)CC[C@H](N)c1nc2cc(Br)cnc2[nH]1 587259089 XDZMFEFUSTXMKE-ZETCQYMHSA-N 313.155 1.673 0 1 DDAF CS(=O)(=O)/C=C/c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586926386 OGCHMCDFYMDKML-NSCUHMNNSA-N 302.258 1.900 0 1 DDAF CC[C@]1(C(N)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581612 WQJRVOXRCKLCSX-DYVFJYSZSA-N 313.309 1.988 0 1 DDAF CN1CCN(c2ccc3nc(/C=C\S(C)(=O)=O)[nH]c3c2)CC1 586925284 GLNAWSZPIAMPIB-YHYXMXQVSA-N 320.418 1.330 0 1 DDAF COc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncn1 1772611454 YDOWNXUXEDCCQF-UHFFFAOYSA-N 313.317 1.677 0 1 DDAF CN(C)S(=O)(=O)N1CCc2ccccc2[C@@H]1[C@H]1CCC(=O)O1 13558357 LBQLPXVMJJRSMU-UKRRQHHQSA-N 324.402 1.098 0 1 DDAF Cc1ccc(C(=O)O)cc1CCn1cnc2c1NC=NC[C@@H]2O 13807572 ZBZNQVAXYSPTJT-ZDUSSCGKSA-N 314.345 1.620 0 1 DDAF CC(C)[C@H]1N=C(N)N=C(N)N1c1ccc(Br)cc1 13809227 MQLILUAGVVAVMX-JTQLQIEISA-N 310.199 1.881 0 1 DDAF O=C(O)Cc1c(O)cc(O)cc1OC(=O)c1ccc(O)cc1 14817732 FARKQCFHLDLVHE-UHFFFAOYSA-N 304.254 1.650 0 1 DDAF biogenic,in-vitro NCc1cc(N2CCC(C(=O)Nc3ccccc3)CC2)ncn1 1857546947 DCMILDZQMHUCCO-UHFFFAOYSA-N 311.389 1.790 0 1 DDAF Cc1ccc2c(n1)N(C)[C@@H](CO)CCN(Cc1ccncc1)C2 2356343002 JYFJWDDGRPTHTE-QGZVFWFLSA-N 312.417 1.988 0 1 DDAF CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1 103257234 SERBMBVQILZGLL-KBPBESRZSA-N 321.446 1.697 0 1 DDAF Cc1cc(C)c2ccc(C(=O)NCc3cc(=O)[nH]cn3)nc2c1O 23251368 KCJKJZRXLZSSPE-UHFFFAOYSA-N 324.340 1.571 0 1 DDAF COc1cc2c3c(c1OC)N(C=O)[C@H](OC)[C@H]3CCN2C=O 29132172 NZSGWLXZRUFFSJ-BJOHPYRUSA-N 306.318 1.103 0 1 DDAF CCCCCC(=O)OCCCOn1cnc2cnc(N)nc21 29565999 HUMNOYBHGFWGOP-UHFFFAOYSA-N 307.354 1.351 0 1 DDAF O=C(OC[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1)c1ccccc1 26579883 PBFATPYEUBCWJS-GXTWGEPZSA-N 316.313 1.071 0 1 DDAF NCc1ccc(-n2c(-c3nonc3N)nc3cnccc32)cc1 28460468 AFDUEISTJMYVSO-UHFFFAOYSA-N 307.317 1.511 0 1 DDAF CCOc1nc2ccccc2nc1C(=O)N1CCN(C)CC1 66098985 OHBUNSDDNYHRPH-UHFFFAOYSA-N 300.362 1.416 0 1 DDAF CN1C=c2c(O)cc(O)cc2=C2c3cccc4[nH]cc(c34)C[C@@H]21 2356611367 UOUWYQJYOCZLPL-INIZCTEOSA-N 304.349 1.386 0 1 DDAF COc1ccc(CC[C@@H](C=CCNC=N)NC=N)cc1OC 2356758777 GZKWPDWKTGQICT-CQSZACIVSA-N 304.394 1.955 0 1 DDAF Oc1ccc2c(c1)O[C@H](O)[C@@]1(O)c3cc4c(cc3O[C@@H]21)OCO4 2356786104 YZFWLKNHOXMZIE-HRCADAONSA-N 316.265 1.153 0 1 DDAF COc1ccc(C(=O)N[C@H]2CN(CC(C)C)CCC[C@@H]2O)cc1 2356852821 QTUHVYIPJIRASS-IRXDYDNUSA-N 320.433 1.906 0 1 DDAF O=C1NC[C@@]2(CCN3CCc4cc5c(cc4[C@@H]3C2)OCO5)O1 29223559 DWDACMIDLLFYIA-LRDDRELGSA-N 302.330 1.587 0 1 DDAF O=c1[nH]c(-n2[nH]c3c(c2=O)CCCC3)nc(O)c1-c1ccccc1 31870756 OKQGTEMNYNEOJQ-UHFFFAOYSA-N 324.340 1.500 0 1 DDAF CCOC(=O)C1=CCCN(S(=O)(=O)c2ccc(C)cc2)C1 72135905 ZYUZNEBURGSSPG-UHFFFAOYSA-N 309.387 1.879 0 3 DDAF CN(C)CCNC(=O)c1cc2ccc3occc3c2oc1=O 39025756 SLDJDMFMYUCWTK-UHFFFAOYSA-N 300.314 1.831 0 1 DDAF CCN1CCN(c2ncc(C)c(NCc3ccccn3)n2)CC1 82202205 IZXILXMVJMBDFS-UHFFFAOYSA-N 312.421 1.934 0 1 DDAF O=C(O)c1ncc(Cl)cc1-c1ccc2c(O)nc(O)nc2n1 587368393 JIVNABUIKYCLCR-UHFFFAOYSA-N 318.676 1.850 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cnccc2[nH]1 587229519 BJEFXTBUFCXMMH-VXGBXAGGSA-N 302.378 1.994 0 1 DDAF Cc1cc2c(cc1O)[C@@H](c1cc(F)ccn1)N[C@H](C(=O)O)C2 963469845 KTIFXTDHMHBXCF-ZFWWWQNUSA-N 302.305 1.923 0 1 DDAF CCC(=O)N1CCN(C(=O)c2ccccc2)C[C@@H]1COC(C)=O 1772615708 SYVBVLZYSUXYQI-OAHLLOKOSA-N 318.373 1.313 0 1 DDAF COc1cc2c(cc1OS(C)(=O)=O)N=C[C@@H]1CCCN1C2=O 6483919 NDQASSHSCOZLOG-VIFPVBQESA-N 324.358 1.354 0 1 DDAF CCCNC(=O)c1cc([C@H]2CCCCN2S(C)(=O)=O)on1 61903098 STNSRCXXIJLOOT-LLVKDONJSA-N 315.395 1.301 0 3 DDAF COc1cc2c(cc1Cl)[C@@]1(CC(O)=NC1=O)C(=O)N(C)C2=O 26186562 CTVNPTUNEPCCHM-CQSZACIVSA-N 322.704 1.085 0 1 DDAF COC(=O)c1ccc2c(c1)NC(=O)[C@H](N1CCOCC1)S2 20665379 NEMXFARBHTWPOE-CYBMUJFWSA-N 308.359 1.176 0 3 DDAF CCOC(=O)C[C@H](c1nnn[nH]1)c1c[nH]c2ccc(OC)cc12 27849706 QVZHAQSAXCKLFQ-NSHDSACASA-N 315.333 1.775 0 1 DDAF CCCCC[C@H](O)C=C[C@@H]1[C@H](O)C[C@@H](O)[C@@H]1CCC(=O)O 2356742045 NPXVWXIFJJRRLX-VQJWOFKYSA-N 300.395 1.707 0 1 DDAF CN1CCN(c2ccc(-c3cc4[nH]nc(N)c4c(=O)[nH]3)cc2)CC1 72114250 PYGBBCZUPYJSMB-UHFFFAOYSA-N 324.388 1.252 0 1 DDAF COc1cc(O)c2c(COC=O)cc(O)c3c2c1COC3=O 13408765 ADRRMNWUFRIUFY-UHFFFAOYSA-N 304.254 1.603 0 1 DDAF biogenic CC(C)N1CC[C@H]2CN(C(=O)CCC(=O)O)CC[C@H]2CC1=O 15673059 CPAVWLPKZZYJNQ-STQMWFEESA-N 310.394 1.347 0 1 DDAF biogenic COC(=O)[C@@H]1CC[C@@H]2CC3(CC[C@]24CC(=O)O[C@@H]14)OCCO3 263590668 GMRDXZHLGMEKAP-ZSEWYUTFSA-N 310.346 1.415 0 3 DDAF CCCC[C@H](NC(=O)[C@@H]1CC(Br)=NO1)C(=O)O 299821375 LMENELYYVPMRDF-BQBZGAKWSA-N 307.144 1.243 0 1 DDAF COC(=O)c1cc2nc(-c3cnc([C@H](C)O)s3)[nH]c2cn1 587021921 MIKYXSRBQHCCAD-LURJTMIESA-N 304.331 1.921 0 1 DDAF CCOC(=O)[C@@H]1Nc2ccccc2S(=O)(=O)n2cccc21 5844461 CHEBHZOQYYXOMC-CYBMUJFWSA-N 306.343 1.755 0 1 DDAF COc1ccc(NCc2c[nH]c3nc(N)[nH]c(=O)c23)c(OC)c1 13863048 OCKARGBAGXNVTQ-UHFFFAOYSA-N 315.333 1.463 0 1 DDAF O=c1c2cc3c(cc2[nH]c(=S)n1CCN1CCCC1)OCO3 425085 OXILFIHKVVQMLO-UHFFFAOYSA-N 319.386 1.884 0 1 DDAF C[C@H](c1ccccc1)n1cc(C(=O)NC[C@@H]2CCCO2)nn1 4373830 UAPKVWWIKJSBTD-OCCSQVGLSA-N 300.362 1.796 0 3 DDAF Cc1cc(NC(=O)CCC(=O)N2CCC3(CC2)OCCO3)no1 4388793 ZHLOWYYIVAEGHT-UHFFFAOYSA-N 323.349 1.067 0 3 DDAF O=C(c1cnccn1)N1CC[C@@H]2COC(=O)N2c2ccccc2C1 2356290441 SITKAZIQTVLGRA-CYBMUJFWSA-N 324.340 1.848 0 1 DDAF NC(=O)C[S@@](=O)C[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1 101987821 HTNCAQKKLWFUAC-HGFQGUBDSA-N 314.838 1.267 0 1 DDAF CC(=O)Nc1ncc(Cc2csc(CCO)c2C)c(N)n1 29128905 ICBBIEGXLGPMJC-UHFFFAOYSA-N 306.391 1.513 0 1 DDAF CC1(C)O[C@H]2[C@@H](n3cnc4c(Cl)ncnc43)C[C@@H](O)[C@H]2O1 2356325867 QZIMSKBOLKOXSR-WPYKOPORSA-N 310.741 1.306 0 1 DDAF COc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccc(N)cc2)c1 29319130 AUKVEFLTOVWVDY-UHFFFAOYSA-N 311.305 1.105 0 1 DDAF CO[P@@](=O)(CC[C@@H](N)C(=O)O)Oc1cccc(C(=O)O)c1 113014361 KCMNUYNOYJNICV-UZJPJQLHSA-N 317.234 1.405 0 1 DDAF C[C@@H]1CC[C@H](O)[C@@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 2356478321 ZRSHFTKHSHSQER-PKINLEFWSA-N 308.330 1.498 0 1 DDAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](O)[C@H](O)[C@H]12 61946804 ZJJZXQPBUPEDOI-PBEILCTFSA-N 324.461 1.693 0 3 DDAF CN1C[C@H]2CN(C(=N)c3nc4c(F)c(F)c(F)cc4[nH]3)C[C@H]2C1 73218963 TYMUPJRAJQBISE-OCAPTIKFSA-N 323.322 1.799 0 1 DDAF Cc1ncc(C)n2nc(/C=C/c3nc(N4CCCC4)nn3C)nc12 218410795 AQSKYBQIPDSKKQ-VOTSOKGWSA-N 324.392 1.640 0 1 DDAF Cc1ccc([C@@H]2CN(S(=O)(=O)N(C)C)C[C@H]2N(C)C)cc1 77535782 HDXPDVBEPSDJQV-LSDHHAIUSA-N 311.451 1.131 0 1 DDAF COCCN(C)C(=O)C[C@@]1(C)N=C(c2ccccc2F)N(C)O1 74373325 GHWPOKKQIGPMKD-INIZCTEOSA-N 323.368 1.660 0 3 DDAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)CO)cs2)c1 82082979 DGTAYPNMIYITEE-SECBINFHSA-N 322.386 1.938 0 1 DDAF CC1(C)C=C(C(=O)NCCNC(=O)c2ccccn2)C(C)(C)N1 40466911 LOTGBAGKLRGMLG-UHFFFAOYSA-N 316.405 1.014 0 1 DDAF CC(C)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(=O)NC1CC1 95600413 SBUVTNYCITVPEO-ZDUSSCGKSA-N 301.346 1.137 0 3 DDAF CCCNC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@@H]1CNC(C)=O 95895296 ZTAAKBLSOSODMQ-XHSDSOJGSA-N 319.405 1.071 0 1 DDAF O=C(NC[C@@]12COC[C@@H]1CN(C1CCOCC1)C2)c1ccco1 299842618 VXNYPILLDJQGFW-SUMWQHHRSA-N 320.389 1.137 0 1 DDAF CCS(=O)(=O)NCCCc1nc2cncc(Cl)c2[nH]1 586941915 DGSCOWRNHMJDIP-UHFFFAOYSA-N 302.787 1.483 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2c(Cl)ccnc2[nH]1 587202057 BHLZJMGRLZHQQL-SECBINFHSA-N 323.784 1.690 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3cccc(C(N)=O)c3[nH]2)c1 587259730 HTFMJCCTYRVNCD-LBPRGKRZSA-N 323.356 1.003 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cccc(O)c2[nH]1 587205182 ZEQQROSQYHWAPR-JTQLQIEISA-N 304.350 1.347 0 1 DDAF COC(=O)c1cc2[nH]c([C@H](O)C3CCOCC3)nc2cc1OC 586913791 OSOHZUKARPPZGA-CQSZACIVSA-N 320.345 1.818 0 1 DDAF COc1ccc(C2=NO[C@H](C(N)=O)C2)cc1OC1CCCC1 13777031 NFCCCVQPADGORU-HNNXBMFYSA-N 304.346 1.995 0 1 DDAF CS(=O)(=O)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21 13820276 PXOJQWFWPNYSKX-SJORKVTESA-N 322.474 1.975 0 1 DDAF O=C(O)C=Cc1c(C(=O)O)occ(-c2ccc(O)cc2)c1=O 2356396337 IMBFSFAPSYRTQN-UHFFFAOYSA-N 302.238 1.808 0 1 DDAF CCOC(=O)c1ccc2cc(C(=O)N[C@H]3COC3=O)ccc2c1 58540892 GBFFKAZQFUHIDZ-AWEZNQCLSA-N 313.309 1.672 0 1 DDAF CCn1c(=O)n(-c2ccc(Br)cc2)c(=O)n1CC 103190300 GNJNUIHMDCDQPZ-UHFFFAOYSA-N 312.167 1.603 0 1 DDAF CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(NC(=O)c1cccnc1)C2=O 101811610 RSDPGTHOPJSDHU-ZBEGNZNMSA-N 301.346 1.538 0 1 DDAF Cc1ccc2c(c1)nc1n2[C@H](CNCc2cnn(C)c2)COC1 2356608346 MCUJVHYSAZGEBQ-CQSZACIVSA-N 311.389 1.939 0 1 DDAF CCNC(=O)[C@]1(C)CCN(C(=O)c2ccc3c(c2)OCO3)C1 61898673 YEGRTNDFPFHVIS-MRXNPFEDSA-N 304.346 1.404 0 3 DDAF CC(=O)NC[C@H]1CN(c2ccc([C@@H](O)C(C)C)cc2)C(=O)O1 26573687 WYJCSLDYAUQSKN-GJZGRUSLSA-N 306.362 1.837 0 1 DDAF NC[C@@H](NO)c1c[nH]c2ccc(I)cc12 71295345 XLXHGSUZBSJJAC-SNVBAGLBSA-N 317.130 1.751 0 1 DDAF Cc1cn(Cc2ccc(CCCC(=O)O)c(F)c2)c(=O)[nH]c1=O 35812206 WCRJSBKLUKJHKQ-UHFFFAOYSA-N 320.320 1.440 0 1 DDAF CN(C)CCN1CCN(c2cncc(-c3cccnc3)n2)CC1 45167212 PEGPZZUFTXSEEF-UHFFFAOYSA-N 312.421 1.222 0 1 DDAF C=C1OC(=O)[C@]2(C1=O)[C@H](/C=C/C=C/CCC)C=C[C@@H](O)[C@@H]2O 40651670 GIXMLHVPEUCNBI-PZSZGLLCSA-N 304.342 1.433 0 1 DDAF CCOC(=O)CSc1nc(N)c2cc(OC)c(OC)cc2n1 45321611 UUGZQCQPRKVCRK-UHFFFAOYSA-N 323.374 1.884 0 1 DDAF O=C(NN1C(=O)CS[C@@H]1c1ccc(O)cc1)c1cnccn1 225288867 NSXQRYUWUYKHFQ-CQSZACIVSA-N 316.342 1.101 0 1 DDAF CC[C@@H](O)[C@@H]1C=CC[C@@H]2CC(=O)NCCCCNCCCN12 85531422 YMALJVLSPODBKM-OWCLPIDISA-N 309.454 1.036 0 1 DDAF biogenic,in-vitro COc1cc(O)c2c(c1O)C[C@H](c1ccccc1)[C@@H](O)C2=O 95909524 AKFBHLPZIXROQV-QLJPJBMISA-N 300.310 1.990 0 1 DDAF biogenic,in-vitro COc1cc(O)cc2c1[C@@H](c1ccc(CO)o1)N[C@@H](C(=O)O)C2 238757745 HAPVNJICPYYZHE-IAQYHMDHSA-N 319.313 1.174 0 1 DDAF Cc1nn(Cc2ccc3c(O)nc(O)nc3n2)c(C)c1Cl 587368342 HABLDGOPKCBRFN-UHFFFAOYSA-N 305.725 1.951 0 1 DDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(C(=O)OC)c(OC)c2[nH]1 587235913 SGLUISYREUCRKE-DTWKUNHWSA-N 303.318 1.208 0 1 DDAF COC(=O)Cc1ccccc1-c1nc2c(O)nc(S)nc2[nH]1 587783338 OUQGVRABXHSBOE-UHFFFAOYSA-N 316.342 1.730 0 1 DDAF COC(=O)Nc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cn1 587245574 WKBWUFUGQOFXJU-UHFFFAOYSA-N 318.318 1.588 0 1 DDAF CS(=O)(=O)c1cccc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1 586926177 LMGMSRFUSSZCMO-UHFFFAOYSA-N 323.765 1.441 0 1 DDAF CS(=O)(=O)c1ccc2nc(-c3nc(Cl)cnc3N)[nH]c2c1 587087381 PQDIESBVECLURT-UHFFFAOYSA-N 323.765 1.659 0 1 DDAF CC1(C)OC(=O)C(c2nc3cc4c(cc3[nH]2)NC(=O)CC4)=C1N 587255157 GEUUARQOPIQAKT-UHFFFAOYSA-N 312.329 1.453 0 1 DDAF O=C([C@@H]1CCCc2cc3c(O)nc(O)nc3nc21)C(F)(F)F 587369079 TXBFGYMLQJATSE-ZCFIWIBFSA-N 313.235 1.987 0 1 DDAF Nc1nc(N)c2cc(S(=O)(=O)c3ccc(F)cc3)ccc2n1 169315080 UQOBQVFCNMPUNT-UHFFFAOYSA-N 318.333 1.766 0 1 DDAF COc1ccc(C(=O)N[C@@H]2CN(CC(C)C)CCC[C@H]2O)cc1 15672064 QTUHVYIPJIRASS-IAGOWNOFSA-N 320.433 1.906 0 1 DDAF biogenic Nc1ncnn2c(C3CCNCC3)cc(-c3ccc(CO)cc3)c12 206418348 FTOVONKHJWIYDZ-UHFFFAOYSA-N 323.400 1.938 0 1 DDAF CSc1nnc(-c2ccc(NC(=S)NCCO)cc2)o1 2026143 AAVSCSAYNYGGCP-UHFFFAOYSA-N 310.404 1.737 0 1 DDAF Cc1ccc(S(=O)(=O)N2CC=C(C(=O)NC3CC3)CC2)cc1 3030273 LKWRDVJAGNDJHF-UHFFFAOYSA-N 320.414 1.594 0 3 DDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccc3)[C@H]2O)c1 2356297878 ZKVMHYLCKAARRL-HMDCTGQHSA-N 315.373 1.007 0 1 DDAF O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H]2CC[C@@H]1O2 103207633 NDHXMRFNYMNBKO-CMPLNLGQSA-N 322.752 1.817 0 1 DDAF O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1)NC1CCC1 61969724 RLGHNSMANFHSRG-HNNXBMFYSA-N 319.380 1.185 0 3 DDAF COc1ccc(C[C@H]2NC[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 31904877 PHDBOKLVACKINF-PMPSAXMXSA-N 307.346 1.073 0 1 DDAF O=C(O)CCCC(=O)N1CCc2cccc3c2[C@@H]1CNC3=O 45351140 CFOCNCPFSCAEMG-LBPRGKRZSA-N 302.330 1.111 0 1 DDAF CN(CC(=O)O)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085629 LNYYWUPKVJVCJH-UHFFFAOYSA-N 304.258 1.227 0 1 DDAF CCc1nc(C(=O)NCC(=O)OC[C@H]2CCCN2C)cs1 82072332 XRRWHQCONMRVDH-SNVBAGLBSA-N 311.407 1.073 0 1 DDAF C[C@H](C1CC1)N(C)C(=O)[C@@H]1CC[C@@H](c2ccccn2)NC1=O 618013596 UZQSAGHPNCALAS-KYOSRNDESA-N 301.390 1.906 0 1 DDAF NS(=O)(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1 299850206 OFNDROAGNPBCAV-UHFFFAOYSA-N 320.296 1.389 0 1 DDAF Cc1ccc(N2C[C@H]3OCC[C@@H]3[C@H](C(=O)NCC3CC3)C2)nn1 299841783 KNSKRWDKEZTVDI-RBSFLKMASA-N 316.405 1.153 0 1 DDAF OCCOc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1 653789009 YUIUELPKHRCIRC-KRWDZBQOSA-N 314.389 1.583 0 1 DDAF CCOC(=O)Cc1ccc2nc(C[C@H](O)CC(=O)O)[nH]c2c1 586892759 VTZFUXJRDDHTDF-JTQLQIEISA-N 306.318 1.047 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1cccn1C)O2 587390813 OGESDAIBGQMZTP-INIZCTEOSA-N 300.314 1.861 0 1 DDAF C=C1C=C(C)N2NC([C@H]3CC(=O)c4cc(C)cc(N)c4O3)=NC2=N1 587395850 UYNZIRFYWRDAIQ-CQSZACIVSA-N 323.356 1.917 0 1 DDAF CNS(=O)(=O)N1CCC(c2nc3ccc(C)c(C)c3[nH]2)CC1 586954462 IJLIPNYVYARWEK-UHFFFAOYSA-N 322.434 1.823 0 1 DDAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(C1=NCCS1)NCC2 962927384 QQHLCSLYEUFGDB-INIZCTEOSA-N 303.431 1.895 0 1 DDAF OCc1nccc(N2CCN(c3nc4ccccc4[nH]3)CC2)n1 13472145 VMOYTQMRXIMPBV-UHFFFAOYSA-N 310.361 1.172 0 1 DDAF COC(=O)c1ccc(CCn2cnc3c2NC=NC[C@H]3O)cc1 13807655 WDBMUMPBZFWJRR-CYBMUJFWSA-N 314.345 1.400 0 1 DDAF CCCc1noc(CN2CCN(c3nc(C)cnc3C)CC2)n1 15064912 ZINVFLOPLYICDU-UHFFFAOYSA-N 316.409 1.751 0 1 DDAF NC1CCN(Cc2[nH]nc3cnc(-c4cccnc4)cc23)CC1 205262860 JPSWQDUEVJGEFQ-UHFFFAOYSA-N 308.389 1.943 0 1 DDAF O=C(NC1CCCCC1)c1cnc(N2CCC(CO)CC2)cn1 207687205 JKQOZEOZKKMWQL-UHFFFAOYSA-N 318.421 1.748 0 1 DDAF in-vitro O=C(Nc1ccc2c(=O)n(O)c(O)nc2c1)c1ccc(F)cc1 1857584932 AUZFHAHFSOFZGT-UHFFFAOYSA-N 315.260 1.731 0 1 DDAF CN(C(=O)N1CCO[C@@H](c2ccccc2)C1)[C@@H]1CCN(C#N)C1 1857600377 JUYNZYKPGFMBGM-HZPDHXFCSA-N 314.389 1.667 0 1 DDAF O=C(NCc1ccc(F)c(F)c1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 64512915 UXOFENJWBWZMKU-XQHKEYJVSA-N 311.284 1.459 0 1 DDAF CSC[C@H]1NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC1=O 29410895 JDANLHDJTVAQQM-CHWSQXEVSA-N 317.414 1.067 0 1 DDAF O=S1(=O)C=C(c2cccc(Cl)c2)S(=O)(=O)CCC1 33996223 JPNOTDQCRCVIGZ-UHFFFAOYSA-N 306.792 1.872 0 1 DDAF COC(=O)c1cc2c(cn1)CCN1CC=C3C=C[C@@H](OC)C[C@]321 15203472 KCJQBANVNQOQJT-KDOFPFPSSA-N 312.369 1.837 0 1 DDAF biogenic COc1ncc(-c2cccc3nc(NC(=O)C4CC4)nn23)cn1 138691291 UBTOFMZKMHBMIK-UHFFFAOYSA-N 310.317 1.543 0 1 DDAF CC[C@@H]1c2cc(OC)c(OC)cc2CCN1S(N)(=O)=O 49111837 ZUCPDEDAEDZYCF-LLVKDONJSA-N 300.380 1.217 0 1 DDAF CN(C)C(=O)C[C@@H](C(=O)NCc1ccccc1Cl)N(C)C 45188080 ZVOILFYIZUENDB-ZDUSSCGKSA-N 311.813 1.365 0 1 DDAF CCS(=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1 473124780 XAXZYVRIZFFTEC-UHFFFAOYSA-N 303.347 1.890 0 1 DDAF Nc1ccnc2nc(-c3cccnc3SCC(=O)O)[nH]c12 586969388 XAWSCUWVHJZHKH-UHFFFAOYSA-N 301.331 1.779 0 1 DDAF COc1cc2c3c(c1)O[C@]1([C@H]4[C@H]5C[C@@H]1[C@H](C(=O)O)[C@H]54)[C@@H](C2)C3=O 587448881 HTOHJSKNXQYVOM-JWZNKFGDSA-N 312.321 1.778 0 1 DDAF CCc1nn(C)c(OC)c1[C@H]1NCCc2c(C(=O)O)cccc21 963131252 MUEUDUDPPONJDU-HNNXBMFYSA-N 315.373 1.924 0 1 DDAF CC(=O)Nc1nccc(-c2cccc(NC(=O)CCCN)c2)n1 1772624061 ORSICBDUYTZVFH-UHFFFAOYSA-N 313.361 1.779 0 1 DDAF COCCNC(=O)[C@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1 12727097 FZDVYKVVUSTJLB-GFCCVEGCSA-N 316.279 1.961 0 3 DDAF CC[C@@H](C)[C@@H](O)C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@@]1(C)CO1 14414825 PXZGUAVTZUPRMI-QQPZWCTJSA-N 324.373 1.847 0 1 DDAF endogenous,in-man CC[C@H](O)[C@H]1CC=C[C@@H]2CC(=O)NCCCCNCCCN21 14636523 YBZUGUWOQLUNKD-OAGGEKHMSA-N 309.454 1.036 0 1 DDAF biogenic C/C(=C\CO)C(=O)NCCCCNC(=O)/C=C\c1ccccc1 169534950 VRQBQHFFHBFLQO-JCCAHGDBSA-N 316.401 1.651 0 1 DDAF CC[C@@](CO)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 225253 FIBLJBIFHQEFQV-AEFFLSMTSA-N 303.402 1.964 0 3 DDAF CCOC(=O)Cc1nn2c(=O)c3c(C)c(C)sc3nc2[nH]1 103096497 ZBEFNPQUIOUIJS-UHFFFAOYSA-N 306.347 1.355 0 1 DDAF CC1=C[C@H](CO)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356310934 WBVXBTUHEBQEAN-GVDBMIGSSA-N 308.466 1.997 0 1 DDAF Cc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC=C(C(N)=O)C3=N2)cc1 104032944 GCZCOCDJFNPBTM-NWDGAFQWSA-N 324.306 1.959 0 3 DDAF CC(=O)O[C@H]1[C@H]2C(C)(C)CCC[C@@]2(C)C2=C(C(=O)OC2)[C@H]1O 2356594807 IXRCUCMDEOVZLM-WVZRYYJFSA-N 308.374 1.979 0 1 DDAF NC1=N[C@H](CCNC(=O)c2ccoc2)Nc2c(F)ccc(F)c21 39187979 BOAUWUUBSXECNL-LLVKDONJSA-N 320.299 1.835 0 1 DDAF in-vivo O=C(NN1C(=O)CS[C@H]1c1ccc(O)cc1)c1cnccn1 225288897 NSXQRYUWUYKHFQ-AWEZNQCLSA-N 316.342 1.101 0 1 DDAF Cc1nc2nc(N(CCO)Cc3ccccc3)ccc2[nH]c1=O 82231285 CRMCUJWQFSBQDT-UHFFFAOYSA-N 310.357 1.625 0 1 DDAF C=CCn1cc(C(=O)NCCCN)c(=O)c2ccc(Cl)cc21 221289154 AZDFFYCSBYVBMU-UHFFFAOYSA-N 319.792 1.920 0 1 DDAF COC(=O)c1ccc(Cc2cnc3nc(O)nc(O)c3c2)cc1 587559911 OZHHFRGOTTVWLB-UHFFFAOYSA-N 311.297 1.813 0 1 DDAF CCOC(=O)CSc1nnc(CNc2ccc(C)cc2)n1N 957856804 RONILDWAZJNPTD-UHFFFAOYSA-N 321.406 1.568 0 1 DDAF CC(=O)OCCC(=O)[C@@H]1[C@H]2CC[C@H](CO)C[C@@H]2C=C[C@@]1(C)O 1772642083 QKFGCQVQSIROLT-CUINURIISA-N 310.390 1.471 0 1 DDAF CCCN1C(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O 1650339 DBHQHKXAYOYAEM-UHFFFAOYSA-N 316.766 1.703 0 1 DDAF Nc1ncnc2c1c(-c1ccccc1)cn2[C@H]1CN[C@H](CO)C1 4638112 CBMZHRLWBJZWAP-QWHCGFSZSA-N 309.373 1.576 0 1 DDAF O=C(O)CCCCCCC(=O)N[C@H](CO)Cc1ccc(O)cc1 103258183 XWWILINMSLVTOX-AWEZNQCLSA-N 323.389 1.837 0 1 DDAF COc1ccc(/C=C/CO)cc1NC(=O)c1cnn2cccnc12 113651460 QJVRRSOIWRYIPN-DUXPYHPUSA-N 324.340 1.996 0 1 DDAF Cc1nc2c(c(=O)n1C)CCN(Cc1cc3cc[nH]c3cn1)CC2 67472827 GZSUOWZIULNAOO-UHFFFAOYSA-N 323.400 1.566 0 1 DDAF CSC1=N/C(=C\c2ccco2)C(=O)N1CN1CCOCC1 31872375 HOXAPWRDAVNUKJ-XFXZXTDPSA-N 307.375 1.471 0 1 DDAF CCCNC[C@H](O)COc1cc2c(cc1OC)C(=O)[C@H](C)OC2 96908391 PZDDADWKMMNNHC-AAEUAGOBSA-N 323.389 1.536 0 1 DDAF CCS(=O)(=O)N(C)[C@H]1c2cc(F)ccc2OC(C)(C)[C@H]1O 253641044 OHZDQMLJSUBQLE-STQMWFEESA-N 317.382 1.680 0 1 DDAF Nc1nc(CSc2nnn[nH]2)nc(Nc2ccc(F)cc2)n1 299830965 ZJNIIQSMLYPRBX-UHFFFAOYSA-N 319.329 1.142 0 1 DDAF NC(=O)c1ccc(-c2cn(-c3cccc(C(N)=O)c3)nn2)cc1 473082027 FJAIPNPYMCQVQJ-UHFFFAOYSA-N 307.313 1.132 0 1 DDAF CN(C)S(=O)(=O)c1cccc2nc(CCOCC3CC3)[nH]c12 587783522 ULLULAAEACXMPW-UHFFFAOYSA-N 323.418 1.782 0 1 DDAF O=C(O)[C@H]1C(c2nc3cc(F)c(F)c(F)c3[nH]2)[C@@H]1C(=O)O 587971117 TZPIODIGHUXLGB-WDSKDSINSA-N 300.192 1.479 0 1 DDAF O=C1NCCN1c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587558798 SWMFDDOCCXHWOT-UHFFFAOYSA-N 323.312 1.633 0 1 DDAF CCc1noc([C@@H]2CCc3nc4nc(O)nc(O)c4cc3C2)n1 587553521 BZJULCOICRAHSY-SSDOTTSWSA-N 313.317 1.654 0 1 DDAF CCS(=O)(=O)c1ccccc1-c1nc2c(N)ncnc2[nH]1 586922571 PTWILXFDHONJBA-UHFFFAOYSA-N 303.347 1.396 0 1 DDAF O=C(CCc1ccc(C(F)(F)F)cc1)N1C[C@@H](O)[C@H](O)C1 1772614551 PBFAYMUKPKLRMO-VXGBXAGGSA-N 303.280 1.202 0 1 DDAF N#CN1C[C@H]2CCN(C(=O)c3cc(-c4ccccc4)no3)[C@H]2C1 1857549549 CMMRNABFYAATQI-HIFRSBDPSA-N 308.341 1.969 0 1 DDAF CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@H]21)OCO5 38605359 DGQPIOQRPAGNGB-VCOSZWKGSA-N 315.325 1.043 0 1 DDAF CC(C)(C)NC[C@@H](O)COc1cccc2[nH]cc(CC(N)=O)c12 1322223 IXLUTGMNWZJVCY-GFCCVEGCSA-N 319.405 1.324 0 1 DDAF in-vitro Cc1ccc(CNC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)o1 4564571 RTJRYUUHAOLNTO-HGSJOUDDSA-N 314.341 1.011 0 1 DDAF CN1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3ccccn3)CC[C@@H]21 107769816 IJJKJQMHIOEMNT-NJAFHUGGSA-N 311.433 1.873 0 1 DDAF CN1C[C@H]2CC3=C[C@H](C(=O)CC3)[C@@H]3C=C(CCC3=O)C[C@@H]1CN2 22944675 IKEHAWAEPHQJSM-NCOADZHNSA-N 314.429 1.863 0 1 DDAF in-vitro COC(=O)[C@]1(O)C[C@@H]2O[C@H](C)[C@H](C)c3c(C)c(O)cc(c32)O1 2356326681 YEZMCYKWBDSBML-DODRABEWSA-N 308.330 1.908 0 1 DDAF CN[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1[C@H](C)O 61924221 CRTBTEZWMSONDF-MVWHLILJSA-N 313.401 1.582 0 3 DDAF O=C(O)CSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1 20112037 NMLUZBXINVLMNQ-UHFFFAOYSA-N 320.305 1.837 0 1 DDAF CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@@]3(C)[C@@H]1[C@@H](C)CC[C@H]3O)OC(=O)[C@@H]2C 2356678891 XCGUUTKVFNKJGP-LRWLOIFISA-N 310.390 1.913 0 1 DDAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc1 12153315 CKDYDMSDCNQHEB-HZPDHXFCSA-N 302.282 1.784 0 1 DDAF biogenic O=S1(=O)C[C@H](N2CCCCC2)CN1CCc1ccccc1 72138560 DIPAICNDAXDRKP-MRXNPFEDSA-N 308.447 1.729 0 3 DDAF NC(=O)c1cccc(-c2ocnc2C(=O)NCc2ccncc2)c1 73294381 CMVWBPVSUGWWDZ-UHFFFAOYSA-N 322.324 1.766 0 1 DDAF COc1ccc2c(c1)[C@]13C[C@@H](OC)[C@@H](O)C=C1CCN3CC2 14929097 IWHSXINBLNSAAY-KSZLIROESA-N 301.386 1.858 0 1 DDAF biogenic CC(=O)N[C@H](C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1)C(C)C 319926673 QVMJIRIMURRRPQ-LBPRGKRZSA-N 322.317 1.182 0 1 DDAF COC(=O)[C@@H](C)Nc1nc(N2C[C@H](C)O[C@H](C)C2)ncc1C 82203887 WIXISQZAINHWRF-GRYCIOLGSA-N 308.382 1.372 0 1 DDAF c1cc(=Nc2cc(C3CC3)[nH]n2)[nH]c(NCC2CCNCC2)n1 473165466 CKGISEYYRLOYIJ-UHFFFAOYSA-N 313.409 1.654 0 1 DDAF O=c1[nH]c2ncc3ccc(CO)nc3c2n1Cc1ccccc1 299819296 BQMNTAREVXTZMS-UHFFFAOYSA-N 306.325 1.813 0 1 DDAF COC(=O)/C(=C/N(C)C)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587388083 VTHWQKFZJSWTCO-GKUQOKNUSA-N 318.373 1.920 0 1 DDAF O=C(O)CCc1cc(O)n(-c2cc(O)cc(C(=O)O)c2)c1O 587925536 JGPKKIMILOFLQA-UHFFFAOYSA-N 307.258 1.310 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(CO)cc2[nH]1 587202516 DTXYPINMRJBXNV-CYBMUJFWSA-N 318.377 1.134 0 1 DDAF COC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(=O)CC1=O 957589316 BSBYFUUKSGENQC-UHFFFAOYSA-N 315.112 1.828 0 1 DDAF CC[C@@]1(C2CC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963217623 HIARWLSZBSPRBG-GDZNZVCISA-N 314.389 1.183 0 1 DDAF Clc1ccc(-c2nnc3nnc(N4CCOCC4)nn23)cc1 1772605810 GUJBIMNUDWLTRL-UHFFFAOYSA-N 317.740 1.071 0 1 DDAF Cc1cccc(N=c2nc(N3CCOCC3)c3nc[nH]c3[nH]2)c1 1857748776 SEDPYSVSAHECLK-UHFFFAOYSA-N 310.361 1.663 0 1 DDAF COc1ccc([C@H]2NC[C@@]3(C)CN2C[C@H](C)[C@H]3O)cc1OC 19324020 DUDNGERFGALUCI-FKSAFCJBSA-N 306.406 1.625 0 1 DDAF CCC[C@@H]1C[C@H](O)[C@]2(OC(=O)c3c2cc(OC)c(OC)c3O)O1 2356334312 DGQQJNWIUCEYSV-OGOZKOCGSA-N 324.329 1.683 0 1 DDAF COCCN1C(=O)c2ccccc2[C@@H]1C(=O)NC[C@H]1CCCO1 4903275 YFJLZDAZLONBSW-IUODEOHRSA-N 318.373 1.125 0 1 DDAF C[C@@H]1C(=O)O[C@@H]2CCN3CC[C@H](CCC(=O)[C@](C)(O)[C@@H]1C)[C@H]23 2356365696 QJTOWSFQNUSLGJ-ODQQEUQXSA-N 309.406 1.379 0 1 DDAF CCOC(=O)c1cnc(N2CCCC2)nc1C1CCNCC1 6769823 JYZCNXQVKGXNKE-UHFFFAOYSA-N 304.394 1.721 0 1 DDAF CC[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)c1ccccc1 29321319 ZGWFGHLFROCFLB-JFIYKMOQSA-N 317.385 1.203 0 1 DDAF CC(C)[C@@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1 95589256 ZSUORGHLMRHFOA-SECBINFHSA-N 320.401 1.141 0 1 DDAF CC[C@H](C)CNc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C 299881982 OZCUIFJUNRMACO-SMDDNHRTSA-N 305.426 1.958 0 1 DDAF COC(=O)[C@H](c1ccc2c(O)nc(O)nc2n1)C(F)(F)F 587368795 PBEPYHICTDXOJB-LURJTMIESA-N 303.196 1.255 0 1 DDAF CN(Cc1nc2cnncc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169267 ABGIFUJDWTXNST-UHFFFAOYSA-N 321.337 1.313 0 1 DDAF COc1ccc(S(=O)(=O)Cc2nc3ncc[nH]c-3n2)cc1 586920507 MATQISBEJPKYKP-UHFFFAOYSA-N 304.331 1.287 0 1 DDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)(C(=O)O)N1 587827065 NDHTWAATHFVSLB-PWCHPLFNSA-N 318.142 1.395 0 1 DDAF Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Cc2ccccc2)o1 169321411 PXZIGKNWHFTDQN-UHFFFAOYSA-N 320.241 1.911 0 1 DDAF CN1C(=O)COc2ccc(C(=O)c3ccccc3C(=O)O)cc21 132064 SHHVXFHDYMDPEM-UHFFFAOYSA-N 311.293 1.971 0 3 DDAF CC(C)CCNC(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O 3894647 JRKSTKLJBIOTNB-OAHLLOKOSA-N 324.446 1.535 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@]12CN3CC[C@H]1[C@@H]2C3 101480343 VQZUPPBUGNMRJI-AMJWSMQMSA-N 307.781 1.365 0 1 DDAF Cc1nc2sccn2c1-c1nnc(SCC(=O)O)n1C 101272364 IQQHUDPCTIJELD-UHFFFAOYSA-N 309.376 1.676 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@]12CN3CC[C@@H]1[C@@H]2C3 29254603 VQZUPPBUGNMRJI-FTGAXOIBSA-N 307.781 1.365 0 1 DDAF O=C(Cc1ccccc1)NCc1cccc2[nH]c(=O)c(=O)[nH]c12 27552603 JSCUVIBKWPSMFR-UHFFFAOYSA-N 309.325 1.075 0 1 DDAF CNC(=O)COc1ccccc1OC[C@@H](O)[C@H](C)NC(C)(C)C 28767683 UFZFTYMRFOGBSS-QWHCGFSZSA-N 324.421 1.328 0 1 DDAF CC(C)NC[C@H](O)COc1ccc(OCCn2cccn2)cc1 27559676 OCXYBILJDJULOJ-HNNXBMFYSA-N 319.405 1.700 0 1 DDAF COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@]34CO[C@H]3OCC[C@@H]2[C@@H]34)cc1 504175592 HYXZGKILLWBDMB-JQBKIFNJSA-N 318.325 1.381 0 1 DDAF biogenic CC[C@H](O)[C@H]1CC=C[C@H]2CC(=O)NCCCCNCCCN21 6440522 YBZUGUWOQLUNKD-XHSDSOJGSA-N 309.454 1.036 0 1 DDAF biogenic COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](O)C[C@@H]1N(CC3)C2 238753267 VXTCKUJRGBGTEH-RMLVOYDJSA-N 301.342 1.570 0 1 DDAF O=C(NC1CC1)[C@H]1C[C@H]2OCC[C@@H]2N(Cc2cccnc2)C1 299843664 WAVVEYLCGGQDGI-CWRNSKLLSA-N 301.390 1.340 0 1 DDAF CCOC(=O)CNc1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 587225817 VBEBSOQXBJOSHZ-UHFFFAOYSA-N 313.317 1.701 0 1 DDAF COc1ccc(S(=O)(=O)Cc2nc3cc(N)ncc3[nH]2)cc1 586920659 PIPQMIBWSBHNHW-UHFFFAOYSA-N 318.358 1.523 0 1 DDAF COC(=O)c1cc(OC)n(-c2cc(O)cc(C(=O)O)c2)c1OC 587927537 VQQLCYFKJLMGBL-UHFFFAOYSA-N 321.285 1.685 0 1 DDAF O=C(O)CC[C@H](C[P@@](=O)(O)[C@H](O)c1ccccc1)C(=O)O 13470293 WBIDFRDQHBMYJE-MFKMUULPSA-N 316.246 1.514 0 1 DDAF Cn1cc(-c2cccc(C(=O)N[C@@H]3CCN(C#N)C3)c2F)cn1 1857562959 MQAYVICWIVHQHM-GFCCVEGCSA-N 313.336 1.511 0 1 DDAF O=C1NCCn2cc(I)c3cccc1c32 3832182 BQQZPTFXOIOELM-UHFFFAOYSA-N 312.110 1.989 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 4730941 SQAVILJPMQQGPD-LMHVJCSRSA-N 314.316 1.571 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc(N3CCC=N3)c(F)c2)C(=O)O1 28521528 RVEFAAZYCCRAHK-LBPRGKRZSA-N 320.324 1.483 0 1 DDAF O=C(O)C[C@H](c1ccco1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 4126839 YIBHBFPEZQVAFY-DLHUNUQVSA-N 303.314 1.827 0 1 DDAF CC(=O)N(C(C)=O)c1cc(C=CC(=O)O)ccc1C=CC(=O)O 2356852575 QRBYVDKCUIHOBH-UHFFFAOYSA-N 317.297 1.782 0 1 DDAF CN(C)C(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12 27650632 WFUOGIXGTDYKLB-UHFFFAOYSA-N 309.329 1.687 0 1 DDAF CC(C)c1nccc(CN2CCC[C@](O)(CN(C)C)CC2)n1 72153676 GKMQRDAEHZIJTE-QGZVFWFLSA-N 306.454 1.879 0 1 DDAF Oc1ccc2c(c1)OC[C@](O)(c1cc3c(cc1O)OCO3)C2 14814773 HQMOTYNSXCURDB-INIZCTEOSA-N 302.282 1.649 0 1 DDAF biogenic CN1C(C(=O)NCC(F)F)=Cc2ccccc2S1(=O)=O 143234799 CEDXNXWYKCHBRD-UHFFFAOYSA-N 302.302 1.043 0 1 DDAF CC(=O)O[C@H]1C[C@@](C)(O)C2=CCC(C)=C2[C@H]2OC(=O)[C@@H](C)[C@H]12 238731362 ZPTLTKQKVWFFNY-SZQAVTOOSA-N 306.358 1.897 0 1 DDAF biogenic CC(=O)O[C@H]1[C@@H](C)C[C@@]2(O)N3CCC[C@@H]4C(=O)C[C@H]1[C@@]42CCC3 238746911 AKCWSFCMVXYCNL-YFMQAAEASA-N 321.417 1.728 0 1 DDAF Cc1[nH]c(-c2ccc3c(O)nc(O)nc3n2)c(C)c1C(=O)O 587555023 LNVCMPGAIHFELO-UHFFFAOYSA-N 300.274 1.746 0 1 DDAF CNS(=O)(=O)NCc1nc2cc(Cl)cc(Cl)c2[nH]1 586941634 DFXFCLBEUSTESW-UHFFFAOYSA-N 309.178 1.424 0 1 DDAF COC(=O)[C@H]1SCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587413253 GCEWOUPAYXEFMZ-HIFRSBDPSA-N 307.371 1.960 0 1 DDAF Brc1cnc2c(-c3nc4cnncc4[nH]3)cnn2c1 587008968 PUVBUYNXEAHLMM-UHFFFAOYSA-N 316.122 1.825 0 1 DDAF COCCn1cccc1[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962919770 LPEZRQMLIICIJE-BBRMVZONSA-N 318.348 1.962 0 1 DDAF COC[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 13650119 KLTXSCJHCOYDFP-NVXWUHKLSA-N 305.374 1.158 0 1 DDAF COc1ccc2c(c1)c1c(O)oc(=O)nc1n2CC(OC)OC 169721486 LJZADSPGSJZDCK-UHFFFAOYSA-N 320.301 1.476 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 224704 SQAVILJPMQQGPD-FHYCKABGSA-N 314.316 1.571 0 1 DDAF CC(C)N1C(=O)CC[C@@H]1C(=O)N1CCN(c2ccccn2)CC1 3048989 CMPNHXSJNNSVFD-CQSZACIVSA-N 316.405 1.130 0 3 DDAF CC[C@H]1[C@@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@]45C[C@H]([C@H]2[C@H]5O)N3[C@@H]1O 100097477 HIOAYNMZFIHQNS-ADMQJIGGSA-N 312.413 1.530 0 1 DDAF in-vitro Nc1ncc([C@H]2C[C@@H]3CC[C@@H]2N3)cc1I 100047894 FUKKHCVWQVFMPA-XKSSXDPKSA-N 315.158 1.876 0 1 DDAF Cc1ccc(CCNC(=O)/C=C/c2c(C)[nH]c(=O)[nH]c2=O)cc1 29328391 FHZPGDQHTOXIIP-BQYQJAHWSA-N 313.357 1.052 0 1 DDAF NC(=O)C[C@@H]1C[C@@H](Cc2c[nH]cn2)C[C@H](C[C@@H]2CCC(=O)N2)C1 26732105 JXTXGDGLJYWSLI-XUXIUFHCSA-N 318.421 1.529 0 1 DDAF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 64403853 FMMBVDZCIVJYOV-QSDKRNRPSA-N 324.461 1.837 0 1 DDAF CC[C@@H]1C(=O)NC(C=C2NC(=O)C(CCC(=O)O)=C2C)=C1C 2356529117 ULNTVRRHCNUWBH-JTQLQIEISA-N 304.346 1.611 0 1 DDAF COc1cc2cc3c(c(O)c2c(O)c1C)C(=O)[C@H](O)[C@](C)(O)C3 6069013 RVEOIPPMGXLRSX-DLBZAZTESA-N 318.325 1.419 0 1 DDAF biogenic O[C@H]1[C@H](O)C=C[C@@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1O 38361469 HBOGTVGMKJOXLA-MKXGPGLRSA-N 311.381 1.464 0 1 DDAF CC(=O)Oc1cc(O)c2c(c1)O[C@@H]1[C@H](C2)O[C@@]2(C)OC(=O)C[C@H]12 14659627 MOPKFMSMKHXDKD-AFCVYNCWSA-N 320.297 1.299 0 1 DDAF biogenic C[C@@H](C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CC[C@@H](F)C1 137944126 ZFNDDTOHDPHZON-DZQWVERSSA-N 310.413 1.475 0 1 DDAF O=C(c1coc(-c2ccc3c(c2)OCO3)n1)N1CCC[C@H]1CO 82085125 KNYVAFBWTUBTQR-NSHDSACASA-N 316.313 1.667 0 1 DDAF O=C(Nc1cnn(S(=O)(=O)c2ccco2)c1)c1ccccn1 198778537 LVMFJPQNZFUTOO-UHFFFAOYSA-N 318.314 1.360 0 1 DDAF O=C(O)CCNC(=S)CCNC(=S)c1ccc(O)cc1 238737612 WAHHSQBSGKBALH-UHFFFAOYSA-N 312.416 1.439 0 1 DDAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)NCO)[C@@H](c1ccc(Cl)cc1)C2 253690431 MNGVDWYOFWLFNF-XGUBFFRZSA-N 308.809 1.972 0 1 DDAF CNC(=O)[C@H]1C[C@H]2CN(Cc3csc(C)n3)C[C@@H]2N1C(C)C 299842893 JUOVTASUEWLNOO-CFVMTHIKSA-N 322.478 1.481 0 1 DDAF COCC(=O)c1c(CO)oc2cc(Br)cnc12 587272747 BFRHZIOSYIQVQG-UHFFFAOYSA-N 300.108 1.912 0 1 DDAF CN[C@H](c1cccnc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587223582 CMAODQOZHUTDST-CYBMUJFWSA-N 318.358 1.513 0 1 DDAF OC1(c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CCOCC1 586913100 IEHFDQYTYFZGDQ-UHFFFAOYSA-N 322.674 1.975 0 1 DDAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C(=O)O)NC1)CC2=O 587482923 KSLMHTRUJYFGCN-SJKOYZFVSA-N 319.357 1.885 0 1 DDAF CC[C@H](C)[C@@H](O)C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@]1(C)CO1 13308619 PXZGUAVTZUPRMI-WEAPTLFDSA-N 324.373 1.847 0 1 DDAF in-man CCS(=O)(=O)Nc1cccc2c1CCC[C@]2(O)c1c[nH]cn1 13580224 QXDZMDJDFLOFJK-OAHLLOKOSA-N 321.402 1.744 0 1 DDAF CC(C)CN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1 15937136 CYABUMMRRKPXMF-KRWDZBQOSA-N 304.434 1.780 0 3 DDAF CC(C)[C@]1(C)OC(NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)=NC1=O 169355725 QXWQBEYUBBBFPZ-BSDCAIIESA-N 306.406 1.987 0 1 DDAF [C-]#[N+]c1ccc(-c2cnc(C(=O)NCC(=O)OC)c(O)c2)cc1 169697284 BTQPHDGAEFUTEH-UHFFFAOYSA-N 311.297 1.908 0 1 DDAF COc1cccc(CNC(=O)c2nc(=O)c3sccc3[nH]2)c1 204244323 OGXYBTIUHLJOKO-UHFFFAOYSA-N 315.354 1.923 0 1 DDAF CCNC(=O)/C=C/C=C/[C@H](O)Cc1ccc(OC)c(OC)c1 205835965 XAJXBWHLLVMCFS-OBUCXMDBSA-N 305.374 1.856 0 1 DDAF Cc1ccccc1NC(=O)Nc1cc(S(N)(=O)=O)ccc1O 1857774534 JJLVFDGUWKZSRI-UHFFFAOYSA-N 321.358 1.992 0 1 DDAF CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1 2601 QXSQQXVSAYRGGL-UHFFFAOYSA-N 310.400 1.346 0 1 DDAF C[C@@]1(CC(=O)O)c2ccc(Cl)cc2-c2[nH]c(=O)c(=O)[nH]c21 3923145 XNLOOYJBLRHTMX-CQSZACIVSA-N 306.705 1.478 0 1 DDAF in-vivo CC(=O)N[C@H](NNc1ccccc1)C(=O)NCc1ccccc1 26491744 BITVACXCBGSZPF-MRXNPFEDSA-N 312.373 1.382 0 1 DDAF CCCn1ncc2c1CCc1c-2sc(NC(N)=O)c1C(N)=O 66074582 HDTRRKOWUKWYQX-UHFFFAOYSA-N 319.390 1.710 0 1 DDAF CC(=O)N[C@@H](C(=O)Nc1ccc(N)nc1)C(C)(C)SN=O 28765406 SAPYECKPXDXYTE-JTQLQIEISA-N 311.367 1.300 0 1 DDAF COc1ccc2c(=O)c3c(n(C)c2c1OC)O[C@H](C(C)(C)O)C3 2356684769 XLQHBEIEKJYALZ-LBPRGKRZSA-N 319.357 1.630 0 1 DDAF CCS(=O)(=O)N[C@@H](C)[C@H](c1cccs1)N1CCOCC1 34901705 OKJICJPTXKIVHQ-WCQYABFASA-N 318.464 1.449 0 1 DDAF Cc1nc(N)nc(-n2c(Nc3ccn(C)n3)nc3ccccc32)n1 71316389 YGMCOBDMWUYNPQ-UHFFFAOYSA-N 321.348 1.578 0 1 DDAF CCCn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)C[C@@H](C(C)C)N2 82206737 KGQKKDYTODWJPF-NSHDSACASA-N 320.393 1.219 0 1 DDAF COc1cccc(CN2C[C@]34C=C[C@H](C[C@@H]3S2(=O)=O)O4)c1 96904414 GGKBRUHNAHSASF-QLFBSQMISA-N 307.371 1.307 0 1 DDAF O=S(=O)(Cc1nc2ccc(CCO)cc2[nH]1)C1CCCC1 586925257 YAZQPHATTHOEMA-UHFFFAOYSA-N 308.403 1.955 0 1 DDAF COC(=O)[C@H]1CNCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587398801 FFJPHBZTKLFALG-BZNIZROVSA-N 304.346 1.064 0 1 DDAF CC(C)(CO)[C@@H](O)c1nc2c(Br)ccnc2[nH]1 586900947 FOHYKWCDUMTBPS-QMMMGPOBSA-N 300.156 1.772 0 1 DDAF Cc1c(Br)cc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1C 586889726 MQNQWKNXHWDEJT-GXSJLCMTSA-N 315.167 1.329 0 1 DDAF O=C(O)c1cccnc1SCc1nc2cnnc(O)c2[nH]1 586967849 HCGYLQOJYQJTPT-UHFFFAOYSA-N 303.303 1.444 0 1 DDAF N[C@@H](C[C@@]1(c2ccccc2)NCCc2ccc(O)cc21)C(=O)O 963341166 MASCJMHETNGEHG-WMZOPIPTSA-N 312.369 1.584 0 1 DDAF CC[C@H]1OC=C[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)C1=O 962909331 LNEFHIIWFQYBBL-ZENOOKHLSA-N 305.305 1.512 0 1 DDAF O=C(NN1CCOCC1)[C@H]1Cc2c(sc3ccccc23)CN1 13833820 UPDAROGTZWNGPM-CYBMUJFWSA-N 317.414 1.279 0 1 DDAF COC(=O)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H](C1=O)N2C 17194494 WNXNUATXQPWONG-SNPRPXQTSA-N 312.369 1.838 0 1 DDAF CC(C)C(=O)NCC(C)(C)NC[C@H](O)COc1ccccc1 28265716 BQYSVNWXLVDCBO-AWEZNQCLSA-N 308.422 1.567 0 1 DDAF O=C(O)C1CCN(S(=O)(=O)c2ccc3[nH]ccc3c2)CC1 8912291 RTFGDSVLHUROLH-UHFFFAOYSA-N 308.359 1.653 0 3 DDAF C[C@@H](OCNc1n[n+]([O-])c2ccccc2[n+]1[O-])c1ccccc1 102806745 QOKGYBGHKQAYBV-GFCCVEGCSA-N 312.329 1.649 0 1 DDAF Cc1cc(=O)c2c(O)cc3c(c2o1)[C@@H]1C[C@H](O)CN(C)[C@H]1O3 2356393970 ZGYYRIFGZCPVAE-BEPCFFQHSA-N 303.314 1.306 0 1 DDAF CC(C)C[C@](CCN1CCOCC1)(C(N)=O)c1ccccn1 27520916 GYNLENXIBSXZCK-KRWDZBQOSA-N 305.422 1.573 0 1 DDAF CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(OC)c1OC 34328685 XQWBYOCDKGECKG-LBPRGKRZSA-N 322.405 1.927 0 1 DDAF CNC1CN(c2cc(NCc3cccc(F)c3)nc(N)n2)C1 73157207 FYTAYYAHRNTWSO-UHFFFAOYSA-N 302.357 1.218 0 1 DDAF O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)Cc1cccnc1 45347486 AOLFJVDCFAXDOZ-OAHLLOKOSA-N 307.353 1.494 0 1 DDAF Nc1ccc(C(=O)c2ccn(-c3ccc4c(c3)B(O)OC4)c2)cc1 221694999 MZOOMLLYJWHDFS-UHFFFAOYSA-N 318.141 1.508 0 1 DDAF CCCNC[C@@H](O)COc1cc2c(cc1OC)CO[C@H](C)C2=O 96908448 GKHHKFJDVKAZHS-DGCLKSJQSA-N 323.389 1.536 0 1 DDAF CCNC[C@@H](O)COc1cc2c(cc1OC)CO[C@@H](C)C2=O 96908446 LJHCOSATNDJVFN-CMPLNLGQSA-N 309.362 1.146 0 1 DDAF CC(C)[C@]12CC[C@](C)(O1)[C@H]1CC[C@](C)(S(=O)(=O)O)[C@H]1[C@@H]2O 95560890 PBDNFCSOADCJKH-IWTMDLJTSA-N 318.435 1.998 0 1 DDAF C[C@H]1CCCN1c1ccc2c(c1)O[C@H]1CCN(C1)S2(=O)=O 96019217 BTVYEULGULZURB-AAEUAGOBSA-N 308.403 1.831 0 3 DDAF CC(C)Nc1ncnc2c1ncn2[C@H]1C[C@H](CO)[C@H](CO)C1 253684939 UASNPEROIMREFM-GDNZZTSVSA-N 305.382 1.199 0 1 DDAF CCC/C(=C\CCSC[C@H](NC(C)=O)C(=O)O)C(=O)O 472742690 XRJGVUSSFXJCDM-RUYJGKKWSA-N 303.380 1.510 0 1 DDAF Cc1cccc(CN2C[C@H]3COC[C@@]3(CNC(=O)C3CC3)C2)c1 299842162 KDDSDVWSIKQIBL-PKOBYXMFSA-N 314.429 1.970 0 1 DDAF CCC(CC)NC(=O)C(=O)n1ncc2ccc(Cl)cc2c1=O 587651539 AQDILFGLCVHINM-UHFFFAOYSA-N 321.764 1.995 0 1 DDAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1nc(-c2cccnc2)n[nH]1 101759067 XSXBBGJSUKCCMS-LSKIRQOJSA-N 307.313 1.178 0 1 DDAF C[C@H]1CCCCN1CCNC(=O)c1nc(-c2cccnc2)no1 9405777 HOTKGNSIWSRYEZ-LBPRGKRZSA-N 315.377 1.736 0 1 DDAF COc1cccc2c(=O)c(NC(=O)N3CCC(O)CC3)c[nH]c12 20463357 YBCOECVPMYGRDN-UHFFFAOYSA-N 317.345 1.525 0 1 DDAF CC[C@H](C)[C@@H]1C(=O)N(C)C(=O)[C@@H](Cc2ccccc2)C(=O)N1C 2356399576 ZJQJAOQHQVJSFD-AEGPPILISA-N 316.401 1.717 0 1 DDAF COc1c(C[C@@H](OC(C)=O)[C@@H](C)O)c(=O)n(C)c2ccccc12 2356448363 BFLBNGMXMRCXAG-MEBBXXQBSA-N 319.357 1.402 0 1 DDAF CC(=O)O[C@@H]1[C@H](O)C2=C(COC2=O)[C@]2(C)CCCC(C)(C)[C@@H]12 2356594806 IXRCUCMDEOVZLM-WBOJAVRRSA-N 308.374 1.979 0 1 DDAF O=c1c2cn(-c3ccc(O)cc3)nc2c2cc(O)ccc2n1O 49808211 PYUNAHZYHHIPSW-UHFFFAOYSA-N 309.281 1.989 0 1 DDAF Cc1cnc(N2CCC(C(N)=O)CC2)nc1N[C@H](C)C(C)C 82203198 CJEOIGSEIOCZQQ-GFCCVEGCSA-N 305.426 1.943 0 1 DDAF CCOC(=O)[C@H](C)Nc1nc(N2CCCN(C)CC2)ncc1C 82202648 HNWLNNLUGAQFJB-ZDUSSCGKSA-N 321.425 1.290 0 1 DDAF CCCCc1c(C)nn(-c2ccncc2S(N)(=O)=O)c1C 96932810 CKSYHALTDNVTKG-UHFFFAOYSA-N 308.407 1.874 0 1 DDAF CC(=O)O[C@@H]1C=C[C@@]2(O)[C@@H](C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@]12C 96903843 DZVYPGSJYATFHF-APFGLDAFSA-N 308.374 1.833 0 1 DDAF O=C(c1ccc(O)nn1)n1ncc2ccc(Cl)cc2c1=O 587652596 WFJLMIJIPOUEJO-UHFFFAOYSA-N 302.677 1.234 0 1 DDAF O=C(CCc1nc2cnnc(O)c2[nH]1)Nc1cccc(F)c1 587164001 WYYAICQDSDPYLL-UHFFFAOYSA-N 301.281 1.769 0 1 DDAF COC(=O)Nc1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)cn1 587244652 HNGQCZPXDSEIRH-UHFFFAOYSA-N 311.301 1.902 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CC[C@H](C(=O)O)NC1)[C@@H](C2)C3=O 587439720 MQYOGPICKNMBRF-USBNGQNGSA-N 303.314 1.018 0 1 DDAF NCCOCCOCCc1nc2cc(F)c(F)c(F)c2[nH]1 587245755 FAPZYFGIQFAZMB-UHFFFAOYSA-N 303.284 1.515 0 1 DDAF Cc1cc(=O)c2c(O)c([C@H]3CCN(C)C(=O)C3)c(O)cc2o1 13335115 CPHXYHREZOOGJC-VIFPVBQESA-N 303.314 1.848 0 1 DDAF biogenic Cn1c(=O)c2[nH]c(/C(F)=C/c3ccccc3)nc2n(C)c1=O 13826927 PDWGCTGTLWUZGQ-NTMALXAHSA-N 300.293 1.428 0 1 DDAF Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@H]1NC(=O)c1ccccn1 2356286950 UGYLVLORCNVBFW-QSPRXWTASA-N 312.369 1.398 0 1 DDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3ccccc3)S[C@H]12 26270112 NHSSYWYOXXHOHV-FDLBOYPASA-N 321.354 1.274 0 1 DDAF C1=C[C@H]2[C@@H](N=C1)[C@H]1CC[C@H]2N2CC=c3c([nH]c4ccccc34)=C12 2356834436 WBCHTVYHPKDSGX-JOCBIADPSA-N 301.393 1.790 0 1 DDAF COC(=O)[C@H]1C[C@@H]1[C@@H](NC(=O)[C@H]1CCCCN1)c1ccccc1 33363664 GGPRFBOTPGMPKH-JONQDZQNSA-N 316.401 1.795 0 1 DDAF Cn1c2c(c(C(N)=O)c1-c1ccccc1)CCc1cnc(N)nc1-2 137973226 KVWLHWMGSYRLAU-UHFFFAOYSA-N 319.368 1.929 0 1 DDAF O=C(O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1 40940454 GUIUESFNWCGBNO-UHFFFAOYSA-N 322.748 1.646 0 1 DDAF COCCN1C(=O)CSC[C@]1(C)C(=O)NCc1ccccc1 199232054 QTANHIGMCLZVHN-MRXNPFEDSA-N 322.430 1.283 0 3 DDAF COc1cc2c(cc1OC[C@H](O)CN(C)C)C(=O)[C@@H](C)OC2 96908379 WTGRPMDKLXBYBZ-ZYHUDNBSSA-N 309.362 1.098 0 1 DDAF O=C(NC[C@H]1N[C@H](CO)[C@@H]1c1ccccc1)c1ccccc1F 95895986 QSYXNOBPTNDWJS-BRWVUGGUSA-N 314.360 1.672 0 1 DDAF COc1cc(O)ccc1[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O 653714801 MDNDRVOVCSEAMC-JKSUJKDBSA-N 318.281 1.489 0 1 DDAF O=C(O)[C@H]1[C@H](c2nc3cc(C(F)(F)F)cnc3[nH]2)[C@H]1C(=O)O 587970421 GYYPZKKAWXSGOJ-POBXSPIYSA-N 315.207 1.476 0 1 DDAF COc1cc2c3c(c1)O[C@](C)(CN(C(C)=O)C(C)=O)[C@@H](C2)C3=O 587430959 WVESUDCXOJEMSX-SUMWQHHRSA-N 317.341 1.596 0 1 DDAF Nc1nc(O)c2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c2n1 586877749 NHZKAYFIVKLJEV-UHFFFAOYSA-N 323.356 2.070 0 1 DDAF O=C1NC(=O)N(c2ccccc2)C(=O)[C@H]1C(=O)Nc1ccccc1 1772584837 AWGWXSOJTHPZTH-ZDUSSCGKSA-N 323.308 1.524 0 1 DDAF Nc1nnc(CS(=O)(=O)c2n[nH]cc2-c2ccccc2)o1 1772574462 MYHLVTGPUFZHCX-UHFFFAOYSA-N 305.319 1.016 0 1 DDAF O=C(Nc1ccc2c(c1)S(=O)(=O)NC2=O)c1ccc(F)cc1 1857571283 OCOFKRDDYHXLRJ-UHFFFAOYSA-N 320.301 1.510 0 1 DDAF O=C(O)c1cn(CCO)c2ccc(-c3ccncc3)cc2c1=O 40973045 YXOIEFBLRHRMIU-UHFFFAOYSA-N 310.309 1.754 0 1 DDAF CCCNC(=O)[C@@H](CC)NS(=O)(=O)c1ccc(OC)cc1 2939015 PZXRKPKBCXRIPT-CYBMUJFWSA-N 314.407 1.278 0 3 DDAF CC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)N(CC)CC)C1 4149106 RZWQUATUKUIYHA-OLZOCXBDSA-N 319.471 1.200 0 1 DDAF CCc1c(Cc2ccccc2)n([C@@H](C)OCCO)c(=O)[nH]c1=O 6425269 DKOATWFXOOWIHN-GFCCVEGCSA-N 318.373 1.217 0 1 DDAF Cc1cccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)C2CCOCC2)c1 2356285959 CIPOYXVDXYAJJR-QAETUUGQSA-N 319.401 1.116 0 1 DDAF CC(C)N[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(C(C)C)n1 2356288654 IMFQXLUQFOHBIC-QXSJWSMHSA-N 307.438 1.498 0 1 DDAF Cc1nnsc1C1=NN[C@H]2SC(c3cccc(F)c3)=NN12 103206391 DFGVAJGZOJZOTP-GFCCVEGCSA-N 320.378 1.945 0 1 DDAF O=C1c2cc(O)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2 115187486 XWUPGTBREYOJFJ-OAHLLOKOSA-N 312.373 1.292 0 1 DDAF CCOc1ccc2c(c1)n1ncc(C(=O)c3ccco3)c1n[n+]2[O-] 29058506 ZSWHKNIDQHFKQP-UHFFFAOYSA-N 324.296 1.739 0 1 DDAF CCCCN1[C@]2(CC(O)=NC2=O)c2ccccc2S1(=O)=O 27521302 ICWQTDAUTNLOAH-CQSZACIVSA-N 308.359 1.573 0 1 DDAF NS(=O)(=O)c1cc(C(=O)N2CCCC2)c(Cl)cc1S 34799860 ZUEWEISLZAHQML-UHFFFAOYSA-N 320.823 1.512 0 1 DDAF COc1cc2c(cc1O)[C@H](O)CN1CC=C3C=C[C@H](OC)C[C@]321 15203922 ULTDKXBLMUPIBH-XZOAIXRZSA-N 315.369 1.860 0 1 DDAF biogenic COc1ccc(C(=O)Nc2cccc(C(N)=O)c2)c(OC)n1 39262812 IUSWNEBZCQWMBF-UHFFFAOYSA-N 301.302 1.450 0 1 DDAF C[C@@]1(CNC(=O)c2ccc(-c3ccccc3)cc2)NC(=O)NC1=O 71788675 SYWVTXVIWMDALI-SFHVURJKSA-N 323.352 1.682 0 1 DDAF NCCCC[C@@H](NCc1ccc(-c2cccnc2)cc1)C(N)=O 230470932 KSWNFCZKQDWGEE-QGZVFWFLSA-N 312.417 1.821 0 1 DDAF in-vitro CC(=O)N(C)C[C@@H]1Oc2ccc(N)cc2CC(=O)N(C)C[C@H]1C 95661453 FUEQYPFDFTXMRK-BZNIZROVSA-N 319.405 1.145 0 1 DDAF CNS(=O)(=O)c1ccc(O)c(Nc2nc[nH]c3nccc2-3)c1 146258694 XCURJJGGNCIJHG-UHFFFAOYSA-N 319.346 1.267 0 1 DDAF CC[C@H]1C=C(C(=O)N[C@@]2(C(=O)O)C[C@@H]2C)[C@H]2CCC(=O)[C@H]2C1 238735917 VDFHOCVHHWSPDR-YJYSEFNYSA-N 305.374 1.917 0 1 DDAF Cc1cncc([C@H]2CCCN(C(=O)c3cnc(O)nc3O)C2)n1 299850831 RRNLOVXPQKELQP-JTQLQIEISA-N 315.333 1.006 0 1 DDAF CC[C@H](C(=O)NCc1ccc(Cl)cc1)N1C(=O)CCC1=O 299858874 DZDKDGYRMMRCCN-GFCCVEGCSA-N 308.765 1.884 0 1 DDAF CNCCN(C)c1nnnn1Cc1cccc(C(F)(F)F)c1 1772576985 HNEIEDFRGMHEAJ-UHFFFAOYSA-N 314.315 1.396 0 1 DDAF C[C@]1(O)CC(=O)c2c(O)cccc2[C@@H]1c1cc(=O)cc(O)o1 13367737 OHJITSCWRWRLEJ-CVEARBPZSA-N 302.282 1.520 0 1 DDAF biogenic COCCn1c2ccc(OC(C)=O)cc2c2c(O)oc(=O)nc21 169721500 PDPNHWUXNNUQTP-UHFFFAOYSA-N 318.285 1.420 0 1 DDAF O=C(O)CSc1n[nH]c(-c2ccc(N3CCCC3=O)cc2)n1 205448513 VEHLOGPRGXWRIM-UHFFFAOYSA-N 318.358 1.775 0 1 DDAF CC(C)=CCC(=O)N=c1ccn([C@@H]2CC[C@@H](O)[C@@H](C)O2)c(O)n1 2356326190 VKIZUBUJNUDRII-JMSVASOKSA-N 321.377 1.431 0 1 DDAF C[C@H](CCO)C(=O)NCCCCNC(=O)C=Cc1ccccc1 2356379630 AZFOWFPALBQOTD-OAHLLOKOSA-N 318.417 1.731 0 1 DDAF CCOC(=O)c1c(S(=O)(=O)N[C@H](C)CC)c(C)n(C)c1C 7002620 DAWWGGZVESXSQV-SECBINFHSA-N 316.423 1.895 0 1 DDAF CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2SC1 27101214 JBALDBAGYPQKHK-QMTHXVAHSA-N 318.354 1.059 0 1 DDAF CC(=O)NCn1cc(-c2ccc(C3=CCNCC3)cc2)c(=O)o1 28457302 KXRYABQEZMCHPG-UHFFFAOYSA-N 313.357 1.579 0 1 DDAF CCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCOCC1 32024414 YRUUQNKSHNGWED-UHFFFAOYSA-N 320.414 1.988 0 1 DDAF O=C(O)C[C@@H]1SC2=NCCN2[C@@]1(O)c1ccc(Cl)cc1 39200838 PDEPTFOGWGJVHL-GXFFZTMASA-N 312.778 1.747 0 1 DDAF COC(=O)c1c(C(F)(F)F)nn(C(C)(C)C)c(=O)c1OC 84711793 HMOXPDLPOBFYFH-UHFFFAOYSA-N 308.256 1.812 0 1 DDAF O=C1CNC[C@H]2[C@@H](c3ccc(C4=CCCCC4)cc3)[C@@H](CO)N12 95797352 MYPHLQNYTHZFLP-YQVWRLOYSA-N 312.413 1.903 0 1 DDAF CC(=O)c1cc(-c2ccc3c(O)nc(O)nc3n2)c(O)cc1O 587560442 HVJPMAZVTHVTDN-UHFFFAOYSA-N 313.269 1.717 0 1 DDAF COCOC[C@@H]1CCCN1CN1CCC[C@@H]1COCOC 19319865 KCAAXPAGXUXNTG-GASCZTMLSA-N 302.415 1.114 0 1 DDAF CCOC(=O)c1cn(C)c2c(cc(OC)c3c2nnn3C)c1=O 1857611009 JEVVGMIHDXHBKE-UHFFFAOYSA-N 316.317 1.006 0 1 DDAF CC(C)c1nccc(C[C@@H]2[C@H](NCC3CC3)C[C@H](O)[C@H]2CO)n1 2356288557 GWRZYOWIZQZBKY-NXOAAHMSSA-N 319.449 1.500 0 1 DDAF CC1(C)Oc2ccc(C(N)=S)cc2[C@H](N2CCCC2=O)[C@@H]1O 27555792 ODSZCLNNOKEFQI-KBPBESRZSA-N 320.414 1.516 0 1 DDAF C1Cc2[nH]nc(CN3CCC(CN4CCOCC4)CC3)c2C1 20119615 SKIVYQWIUHIXOW-UHFFFAOYSA-N 304.438 1.443 0 1 DDAF Cc1nc(-c2ncn3c2CN(C)C(=O)c2c(F)cccc2-3)no1 26379909 JZHOTNPQBZOJRF-UHFFFAOYSA-N 313.292 1.955 0 1 DDAF Cc1ccc2c(c1)[C@@]1(C(=O)N2)N(C)CC[C@@]12CN(C)CCC2=O 49087888 ISADLTMTHUPHAK-ROUUACIJSA-N 313.401 1.369 0 1 DDAF CNC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C 194855182 AGRUAOWCMFFFHK-XQLPTFJDSA-N 302.374 1.441 0 1 DDAF Cc1c(Sc2ccccc2)n(OCCO)c(=S)[nH]c1=O 98081867 FOHIOQJKSILIEC-UHFFFAOYSA-N 310.400 1.786 0 1 DDAF O=C1NCCOCc2cn(nn2)CC[C@@H]1Cc1ccc(F)cc1 95663494 OFVVXWLXHSYOSI-CYBMUJFWSA-N 318.352 1.313 0 1 DDAF Nc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2c1 653716258 HOAHRWMUDCKNPY-UHFFFAOYSA-N 323.360 1.088 0 1 DDAF CC1(C)O[C@H]2O[C@@H]3CO[C@@H](c4ccc(C=O)cc4)O[C@@H]3[C@H]2O1 653866760 RDQZGMBHSLXPKT-XLWJZTARSA-N 306.314 1.790 0 1 DDAF CCS(=O)(=O)NCCCc1nc2ccc(C(C)=O)cc2[nH]1 586943808 LJUZKHJVJMDQCS-UHFFFAOYSA-N 309.391 1.637 0 1 DDAF CCN1CC[C@]2(CC1=O)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435677 ICGWMNZBEUUOLF-SJKOYZFVSA-N 301.342 1.824 0 1 DDAF CC1=C([C@@]2(C)NCCc3cc(C)c(F)cc32)C(=O)N[C@@]1(C)O 962096462 YCJXBAYBZORVSD-IRXDYDNUSA-N 304.365 1.650 0 1 DDAF COC[C@H](O)CNc1nncc(-c2cc3ccccc3o2)n1 12057765 QDJIEJIOONAJLV-LLVKDONJSA-N 300.318 1.704 0 1 DDAF CCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)[C@H](C(C)=O)[C@H]1C 13816621 IEJCNQOKCBJZGE-RLCCDNCMSA-N 318.373 1.910 0 3 DDAF Cc1cc(=O)oc(C)c1C(=O)NC[C@@H]1COc2ccccc2O1 217372 RSIOTSODQXYBHI-GFCCVEGCSA-N 315.325 1.826 0 3 DDAF Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1CN[C@@H](CO)C1 3827988 CBMZHRLWBJZWAP-OLZOCXBDSA-N 309.373 1.576 0 1 DDAF O=C(NC(=O)C1CCNCC1)c1ccc(N2CCCC2=O)cc1 4991316 BFCZTEJOJHAAOU-UHFFFAOYSA-N 315.373 1.069 0 1 DDAF CCCCCS(=O)(=O)c1cccc(OS(C)(=O)=O)n1 103185296 JAAKHLPUQKOBBF-UHFFFAOYSA-N 307.393 1.384 0 1 DDAF O=C(NCCNC[C@H](O)c1ccc(O)cc1)Nc1ccccc1 26966252 NHVHUCFPNMEKLZ-INIZCTEOSA-N 315.373 1.837 0 1 DDAF CC(=O)O[C@@H]1[C@H](C(C)(C)O)CC[C@]2(C)C(=O)CC[C@](C)(O)[C@@H]12 2356505422 DZDNPOJNGAMWJD-YIUHCBHRSA-N 312.406 1.835 0 1 DDAF CCCCCC[C@H](O)[C@@H]1CC=C[C@@H](O)[C@@H](O)CCC(=O)O1 2356517358 HHNHCHFCIRNIDA-QPSCCSFWSA-N 300.395 1.691 0 1 DDAF COc1cccc2c1[C@](O)(C(=O)O)[C@@H]1[C@@H]2CCC[C@@]1(C)C(=O)O 2356609117 OPKCDCNQUXOATL-FPOOMLEOSA-N 320.341 1.956 0 1 DDAF CN1C(=N)N[C@@H](Cc2c[nH]c3cc(Br)ccc23)C1=O 2356789642 DNZKVQDHOSSBPB-NSHDSACASA-N 321.178 1.838 0 1 DDAF Nc1ccsc1C(=O)N[C@H](Cc1ccncc1)C1CC(O)C1 230554534 NMKQMGSOYKYKCV-ORHYLEIMSA-N 317.414 1.837 0 1 DDAF Cc1nn(-c2ccc(Cl)cc2)c(=O)n1CCN1CCOCC1 95604227 QJKYKAVDYIWXDU-UHFFFAOYSA-N 322.796 1.328 0 1 DDAF COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31CCN(C=O)C2 238738335 QXJGZXXZZGCXBZ-SUYBPPKGSA-N 301.342 1.377 0 1 DDAF O=C(O)[C@H]1C[C@@H](C(=O)O)[C@H]2ON=C(c3ccccc3Cl)[C@@H]12 653802167 BTNBEURKEMWQPR-AHKPZJBNSA-N 309.705 1.864 0 1 DDAF O=c1c2cc(Cl)ccc2cnn1C(=S)N1CCOCC1 587653983 GAQMCPJGMXIHBJ-UHFFFAOYSA-N 309.778 1.515 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(C(N)=O)n(C)c1)O2 587389163 FPRKAQYPJUCARY-KRWDZBQOSA-N 313.357 1.895 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)([C@H](C)/C=C/C(=O)O)O2 587402872 AQHFEXIPXMHQEP-RMWVDVEHSA-N 319.313 1.643 0 1 DDAF CN1C[C@@H]2C(=O)[C@@H](C1)[C@@H](c1ccccn1)N(C)[C@@H]2c1ccccn1 169367545 PPWRNXJJIWDLMG-USJZOSNVSA-N 322.412 1.951 0 1 DDAF O=C(NC[C@@H]1CCCO1)[C@H]1CCC(=O)N1CCc1ccccc1 220483 GFEUREYOFUZPQG-JKSUJKDBSA-N 316.401 1.515 0 3 DDAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCC3CCCCC3)[C@H]2O)c1 2356296280 LCRRNNTZLNNFGR-UUAJXVIYSA-N 321.421 1.387 0 1 DDAF CC=C1CN2[C@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@H]2C[C@H]1[C@@H]3CO 2356489297 RCIQQZVEOPKKID-QJCWLCGFSA-N 324.424 1.932 0 1 DDAF CCNc1ncnc2c1c(Br)cn2COCCO 26179855 KWIPLVJTMRWKGE-UHFFFAOYSA-N 315.171 1.592 0 1 DDAF CC1=C(CN(O)C(N)=O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1 34783326 VWMPVAZEBAKLFR-HNNXBMFYSA-N 304.346 1.443 0 1 DDAF C[C@@]1(O)CCC([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 40915225 BQZFIGGVWFAVCS-CQSZACIVSA-N 324.768 1.801 0 1 DDAF CCn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)cccc21 45298585 PEORRULCQLJYHU-UHFFFAOYSA-N 307.246 1.701 0 1 DDAF CC1(C)C=C(C(=O)NCCCNCc2ccc[nH]2)C(C)(C)N1 40466156 BIPYDKZHDAZJOB-UHFFFAOYSA-N 304.438 1.697 0 1 DDAF COCCN1C(=O)COc2ccccc2[C@H]1C(=O)NC(C)(C)C 199208144 ZFRDMAFIWUOGLH-HNNXBMFYSA-N 320.389 1.510 0 3 DDAF CCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)CCN2 82204454 XYUIPPIUJXDKKH-UHFFFAOYSA-N 316.361 1.163 0 1 DDAF O=C(O)CNCCNCc1nc2cc(Cl)nc(Cl)c2[nH]1 587228916 JSAHYIHBPWRIST-UHFFFAOYSA-N 318.164 1.029 0 1 DDAF COc1cc(C)ccc1OCc1nc2c(O)nc(O)nc2[nH]1 587565005 SVJPHFIEHDUUOR-UHFFFAOYSA-N 302.290 1.660 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(N)c(N)cc3[nH]2)c1 587260675 YUXNCSHIQLANQR-LBPRGKRZSA-N 310.361 1.069 0 1 DDAF N=c1[nH]cc2nc(-c3ccnc(OCC(F)(F)F)c3)nc-2[nH]1 587090991 DMGGALNPBSJLAO-UHFFFAOYSA-N 310.239 1.720 0 1 DDAF CC(C)(O)[C@@H](O)COc1cc2oc(=O)ccc2c2c1OCO2 685935669 DCHOCALQKLMFKN-NSHDSACASA-N 308.286 1.032 0 1 DDAF biogenic,in-vitro O=C(O)c1nc(O)nc(O)c1CCc1nccc2ccccc12 1772593332 CTKRNCCZPTXYHW-UHFFFAOYSA-N 311.297 1.919 0 1 DDAF Cn1c(=O)c2[nH]c(/C=C/c3cc(F)cc(F)c3)nc2n(C)c1=O 13826969 ZMTWSSFYFUCPKU-ONEGZZNKSA-N 318.283 1.409 0 1 DDAF O=C(Nc1cnn(CC(=O)N2CCCCO2)c1)c1ccccn1 14988823 XMCYFVJHORSJLH-UHFFFAOYSA-N 315.333 1.084 0 1 DDAF COc1c(O)cc(O)c2c1O[C@H](c1ccccc1)[C@@H](O)C2=O 1857749901 CVICOXSKVBRPGG-UONOGXRCSA-N 302.282 1.784 0 1 DDAF Oc1ccc(C[C@@H]2CO[C@](O)(Cc3ccc(O)cc3)CN2)cc1 2356414106 GGIYUDIPLHDPCV-CRAIPNDOSA-N 315.369 1.560 0 1 DDAF C=C1NC(=O)[C@@](Cc2c[nH]c3ccccc23)(OC)N(OC)C1=O 103036604 UQCXEUIWGXWMRT-MRXNPFEDSA-N 315.329 1.087 0 1 DDAF N=C(N)c1cncc(-c2cc(-c3ccc(C(=N)N)nc3)no2)c1 103227981 PESOROFHCHAQRY-UHFFFAOYSA-N 307.317 1.367 0 1 DDAF COc1c2c(cc3c1[C@@]14CCN(C3)[C@H]1CC=C[C@H]4O)OCO2 2356604953 LTHZMFRXWPEHRK-AHIWAGSCSA-N 301.342 1.570 0 1 DDAF CC(=O)O[C@H]1[C@@H]2[C@H](C=C(C)C[C@@H](O)C=C(C)[C@H]1O)OC(=O)[C@@H]2C 2356642606 NGHPFEYEWRBDIR-YZAHQLQUSA-N 324.373 1.114 0 1 DDAF CC(=O)OCC[C@@H](CNC(=O)C=Cc1ccccc1)OC(C)=O 2356662384 NLCIDGNBGRMIGH-INIZCTEOSA-N 319.357 1.701 0 1 DDAF CC(=O)N1CCC[C@H](NS(=O)(=O)c2ccc(F)cc2)CC1 73312080 VQDSKPAOAABKLY-ZDUSSCGKSA-N 314.382 1.505 0 1 DDAF Cc1csc2c(=O)n(CCCN3CCC[C@H](O)C3)cnc12 32541222 IVGQMUYYCGFEFM-LBPRGKRZSA-N 307.419 1.613 0 1 DDAF CC(C)n1c(=O)c(NCc2ccccc2F)c2n(c1=O)CCN2 82204525 GUGWAOVFIXHWNG-UHFFFAOYSA-N 318.352 1.768 0 1 DDAF CC(C)CN(C)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C 618012947 JHQVQBLAUSHQND-DVOMOZLQSA-N 318.421 1.309 0 1 DDAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc3c(c2[nH]1)CCCC3 587971179 VSUXEQCLEJGONI-ZSBIGDGJSA-N 300.314 1.941 0 1 DDAF Cc1cc(Br)cc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c12 586889777 NAVJCJNCRLXOJI-BDAKNGLRSA-N 315.123 1.113 0 1 DDAF CCS(=O)(=O)NC(=O)CCc1cccc2ccc(OC)nc12 1772610169 DWUMSEZSJQWJEI-UHFFFAOYSA-N 322.386 1.642 0 1 DDAF C[C@H]1CCc2nn(CC(=O)NCCCN3CCCC3=O)cc2C1 5148406 ZPQCAVFJNQLWGI-ZDUSSCGKSA-N 318.421 1.137 0 3 DDAF C[C@@H]1CCCCN1c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3 169294954 GEVLWSHYUYWKSP-LLVKDONJSA-N 300.362 1.369 0 1 DDAF CN(C)CCNC(=O)c1cc2[nH]c(=O)c3ccccc3c2n1C 169352941 JQQUGUJBDAFXIG-UHFFFAOYSA-N 312.373 1.311 0 1 DDAF CCOC(=O)c1cnc2c(cc(OC)c3nnn(C)c32)c1OC 1857559240 JBDWCVBEVBMGBC-UHFFFAOYSA-N 316.317 1.710 0 1 DDAF CC(C)(C)C(=O)OC[C@@]1(CO)C/C(=C\c2ccccn2)C(=O)O1 1857630645 HPLWAVLKHRTVRJ-UEICXMAYSA-N 319.357 1.732 0 1 DDAF CCN(CC)CCNC(=O)[C@]1(C)CON=C1c1ccccc1 2500667 SDDMXSOMSOGQTM-QGZVFWFLSA-N 303.406 1.885 0 1 DDAF CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)CC)cc2c1 8582719 YNKFXXQJYVOWRR-UHFFFAOYSA-N 318.373 1.658 0 3 DDAF COc1cccc(NC(=O)CN(C)C(=O)c2cc(C)on2)c1 24770263 QYVOHNVBHCDJRO-UHFFFAOYSA-N 303.318 1.702 0 3 DDAF c1cc(-c2cnc(N3CCCC3)c(N3CCNCC3)n2)ccn1 45338012 GTMYXOHGZNMQRC-UHFFFAOYSA-N 310.405 1.548 0 1 DDAF O=S(=O)(/C=C\c1ccc2no[n+]([O-])c2c1)c1ccccc1 45244863 CAYVPNVDXKHWMG-HJWRWDBZSA-N 302.311 1.906 0 1 DDAF CCCCCCNC(=O)c1nc(-c2cnccn2)nc(O)c1O 84704495 VKARUFPLVKNEJZ-UHFFFAOYSA-N 317.349 1.655 0 1 DDAF Cn1ccc(C(=O)N2C[C@@H]3CCN(c4cccnc4)C[C@@H]3C2)n1 96081464 PFTHGPUTXOSUDS-UONOGXRCSA-N 311.389 1.414 0 1 DDAF CC(C)(C)[C@]1(C)O[C@H]2COCCOCCOCCOC[C@H]2O1 253388828 DEKLFSMHNIFEAP-FOLVSLTJSA-N 318.410 1.613 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3cc(F)ccc3[nH]2)n(C)c1 586947520 QPLIIKBEGZKMLW-UHFFFAOYSA-N 308.338 1.616 0 1 DDAF O=c1[nH]c(O)c(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]1 169715934 ICPFTYQMVNZYTI-UHFFFAOYSA-N 324.336 1.939 0 1 DDAF O=C1N[C@H]2C=CN(Cc3ccccc3)C=C2C(=O)N2CCC[C@H]12 1608151 RAHXHGJEWIAXII-JKSUJKDBSA-N 309.369 1.389 0 1 DDAF CCCCN1C(=O)NC(=O)[C@@H](C(=O)c2ccc(OC)cc2)C1=O 103235052 UCLSOLUOWNSZKZ-GFCCVEGCSA-N 318.329 1.373 0 1 DDAF CSc1ncccc1C(=O)N1CC[C@]1(C)C(=O)NC(C)C 61896033 SMEWZABVKJDZMS-OAHLLOKOSA-N 307.419 1.933 0 3 DDAF Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NC[C@@H](C)O)c1 61921627 JCXPSPOPBHHPGA-SNVBAGLBSA-N 302.334 1.081 0 3 DDAF Cn1nc(N2CCCC2)nc1CCc1nc2cc(C#N)ccn2n1 210686603 KWKUWWAAZDGNDL-UHFFFAOYSA-N 322.376 1.115 0 1 DDAF O=C(O)CCNC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1 40943112 AXAVOILJBUHGGU-OLZOCXBDSA-N 320.345 1.282 0 1 DDAF Cc1ccc(N2CCO[C@H]3CN(Cc4cccs4)C[C@H]32)nn1 96054399 WMYUXYLCJAUJSS-CABCVRRESA-N 316.430 1.936 0 1 DDAF Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1 96913507 HPMFMCWGVQDJQQ-UHFFFAOYSA-N 320.399 1.952 0 1 DDAF NC(=O)c1ccc(-c2cn(-c3ccc(C(N)=O)cc3)nn2)cc1 473083268 NNUIZOZSCRWDAJ-UHFFFAOYSA-N 307.313 1.132 0 1 DDAF Nc1nccc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c12 587051257 BOFKYMSEMQRTCG-SECBINFHSA-N 303.753 2.142 0 1 DDAF CN[C@@H](c1cccnc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587224755 HCICRTKFDTYUNB-HNNXBMFYSA-N 309.329 1.598 0 1 DDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](CO)(c2ccc(F)cc2)N1 962923451 QYGTWPDMXOTVTN-DOTOQJQBSA-N 319.307 1.800 0 1 DDAF CCCCOC(=O)[C@@H]1C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@@]12O 5894256 YEHLRJRSMNPEDT-RRQGHBQHSA-N 317.341 1.193 0 1 DDAF CC(C)[C@@H]1COS(=O)(=O)N[C@@H]1CC(=O)SC(C)(C)C 12472964 DZZXENANBDRHEM-VHSXEESVSA-N 309.453 1.940 0 3 DDAF O=c1c(O)c(Br)cc(Br)c(O)c1O 13775879 AIRWURAFTUUOGB-UHFFFAOYSA-N 311.913 1.689 0 1 DDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)NC1CCCCC1 15890415 XKUHTUSHTWEUBD-VZAMPYOESA-N 316.401 1.633 0 1 DDAF Cc1cc(-n2[nH]cc(-n3ccnn3)c2=O)ncc1Br 169008233 UFDYJEHRYNGKFP-UHFFFAOYSA-N 321.138 1.212 0 1 DDAF CCN(CC)CCNc1n[n+](=O)c2ccc(Cl)cc2n1O 28867023 DIZMJBHGUIVXAN-UHFFFAOYSA-N 312.781 1.595 0 1 DDAF COc1cc(O)cc2c1C(=O)O[C@H](C[C@@H]1CC[C@H](O)[C@@H](C)O1)C2 2356564631 WGJKMUHOVVKNEQ-HYNSBDGHSA-N 322.357 1.801 0 1 DDAF COc1cc2c(cc1O)CCN1C=c3c(OC)c(O)ccc3=C[C]21 2356845710 BWSMLLMACRBZDU-UHFFFAOYSA-N 324.356 1.085 0 1 DDAF O=C(CSc1nc2ccccc2c(=O)[nH]1)NC1CCOCC1 73297432 XGVBKQMLKDGOGH-UHFFFAOYSA-N 319.386 1.310 0 1 DDAF CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)CNC1=O 84670585 AROMQMXXBOFVAB-INIZCTEOSA-N 311.385 1.834 0 1 DDAF O=C(O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21 195409242 RHWMYSAVEUCXPV-OLMNGRFOSA-N 313.353 1.834 0 1 DDAF CCCNC[C@@H](O)COc1cc2c(cc1OC)CO[C@@H](C)C2=O 96908450 GKHHKFJDVKAZHS-WCQYABFASA-N 323.389 1.536 0 1 DDAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(CN3CCOCC3)cc2[nH]1 587236173 UCSLMOIHGSHCHA-OLZOCXBDSA-N 314.389 1.245 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CCO)nc1C)O2 587390451 HNRLSXOWRCINCH-HNNXBMFYSA-N 301.346 1.781 0 1 DDAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2cccc(S(N)(=O)=O)c2[nH]1 587963296 MOIADAPXVKLLQF-IUCAKERBSA-N 307.375 1.368 0 1 DDAF CCCCOc1ccc(S(=O)(=O)NC(=O)NC)c(C)c1 169322848 XSSQWSRJZZPFKJ-UHFFFAOYSA-N 300.380 1.792 0 1 DDAF Cc1nc(N)ccc1[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962916433 DRMLWXFSYFDZJZ-SWLSCSKDSA-N 301.321 1.800 0 1 DDAF NC(=O)Cc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772654388 ZPQNSKDJKJTWAF-UHFFFAOYSA-N 311.345 1.003 0 1 DDAF COCCNC(=O)[C@@H]1CC(c2ccccc2C(F)(F)F)=NO1 12726493 ZYXYMFMKEBIKCZ-LBPRGKRZSA-N 316.279 1.961 0 3 DDAF COC(=O)C(=O)c1cccc2c1S(=O)(=O)c1ccccc1O2 13779759 PSKNNQURKCIASR-UHFFFAOYSA-N 318.306 1.981 0 1 DDAF O=C(O)C1=CCC[C@@H](C(=O)O)[C@]2(C1)Oc1ccc(O)cc1C2=O 2356383983 HNBGJFRBRDXXKU-ZBEGNZNMSA-N 318.281 1.602 0 1 DDAF CN1[C@H]2CC[C@H]1CC(n1nnc3cc(N)c(Cl)cc3c1=O)C2 102206215 LBPYTDJACAWXKH-IUCAKERBSA-N 319.796 1.825 0 1 DDAF CC(=O)O[C@@H]1C[C@H]2C[C@H](O)[C@@H]([C@H](O)c3ccccc3)[C@H]1N2C 2356631859 QTPGJJLBUUBVKK-IZKTWJBDSA-N 305.374 1.105 0 1 DDAF CC(=O)OC[C@@H]1CC[C@H]2[C@H](C(=O)CCO)[C@@](C)(O)C=C[C@@H]2C1 2356801035 QKGBENBCVWCHAP-ZJPZJRRFSA-N 310.390 1.471 0 1 DDAF C[C@@H](C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CC[C@@H](F)C1 35087387 ZFNDDTOHDPHZON-XUMBNLSHSA-N 310.413 1.475 0 1 DDAF Cc1sc(NC(=O)C(=O)O)nc1-c1ccc2c(c1)OCCO2 40466924 FAKJGTQFVGUXFJ-UHFFFAOYSA-N 320.326 1.913 0 1 DDAF CCc1nc(C(=O)NCC(=O)OCCc2ccccn2)cs1 82072335 QZKVJSIVFUGJHP-UHFFFAOYSA-N 319.386 1.616 0 1 DDAF CC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)[C@@H]1CCCC[C@H]1N2 82206018 NEEKWRZUBGXILU-GHMZBOCLSA-N 306.366 1.459 0 1 DDAF Cc1ccc(C(=O)N2CCO[C@@H]3[C@@H](OCCN(C)C)CC[C@@H]32)o1 299841891 AZSDHZPWLMTLHG-DZKIICNBSA-N 322.405 1.538 0 1 DDAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CN=CNC2=O 587597779 WHOWNRALKWGSQR-GUYCJALGSA-N 324.292 1.251 0 1 DDAF Nc1ccnc2[nH]c(/C=C\S(=O)(=O)c3ccccc3)nc12 586924619 SELALCWTHRDDQP-CLFYSBASSA-N 300.343 1.985 0 1 DDAF CC(C)(SCc1nc2c(O)nc(S)nc2[nH]1)C(=O)O 586959806 QHSCDCDUGJZWID-UHFFFAOYSA-N 300.365 1.444 0 1 DDAF COC(=O)c1cccc(Nc2n[nH]c3c2CN(C(C)=O)CC3)c1 1772620318 FTTXUZIHQYKOBF-UHFFFAOYSA-N 314.345 1.845 0 1 DDAF CC(C)[C@@]1(C)OC(NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)=NC1=O 169355724 QXWQBEYUBBBFPZ-PIVUCEIBSA-N 306.406 1.987 0 1 DDAF Nc1nc2c([C@H](CC(=O)O)C3CCCCC3)c[nH]c2c(=O)[nH]1 8394 DMTWDBYDDANRES-SECBINFHSA-N 304.350 1.972 0 1 DDAF COC(=O)CNC(=O)[C@@]1(C)C=CC2(CCCCC2)N1C(=O)OC 7992829 SFHITAVSJVORNR-OAHLLOKOSA-N 324.377 1.375 0 1 DDAF CO[P@@](=O)(CC[C@H](N)C(=O)O)Oc1ccc(C(=O)O)cc1 113013463 SZZDSBRWNYOCNQ-CWKPULSASA-N 317.234 1.405 0 1 DDAF O=S1(=O)[C@H]2C[C@H]3C=C[C@@]2(CN1Cc1cccc(Cl)c1)O3 103109305 OGUKTKZJOVAPFV-RDBSUJKOSA-N 311.790 1.952 0 1 DDAF C/C=C(\C)C(=O)NCCCCNCCCNC(=O)/C(C)=C/C 38213866 AFLSJCLCMABYAD-PWSZKDBUSA-N 309.454 1.911 0 1 DDAF biogenic,in-vitro CC(C)c1nccc(CN2CCC[C@@](O)(CN(C)C)CC2)n1 72153677 GKMQRDAEHZIJTE-KRWDZBQOSA-N 306.454 1.879 0 1 DDAF CC(=O)O[C@H]1[C@@H](O)c2cc3ccc(=O)oc3cc2OC1(C)C 13459286 CLTUXUGTKSQSBM-GJZGRUSLSA-N 304.298 1.929 0 1 DDAF biogenic CCCCCC[C@H]([C@@H](C)O)n1cnc(C(=O)NC[C@H](C)O)c1 34633639 NWOHPQOUERSWTF-GZBFAFLISA-N 311.426 1.886 0 1 DDAF Cc1ccccc1OCc1nc(N2CCNCC2)cc(=O)n1C 45245920 OXUNVNUHRZYSAV-UHFFFAOYSA-N 314.389 1.077 0 1 DDAF Ic1cncc(OC[C@@H]2C=CCN2)c1 95559313 JYWJNXYRCZGGOY-VIFPVBQESA-N 302.115 1.593 0 1 DDAF COC(OC)[C@@]1(/C=C\N(C)C)CC(=O)c2cc(C)cc(N)c2O1 587384909 ACAWRSHRWJFKST-JTGQJZMRSA-N 320.389 1.975 0 1 DDAF COc1cc(OC)c2[nH]c(CNC(=O)c3cscn3)nc2c1 587027280 AMAUPMVTQAAKFE-UHFFFAOYSA-N 318.358 1.967 0 1 DDAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(F)cc2[nH]1 586937011 CIJFNZZSHMSEEW-QMMMGPOBSA-N 323.353 1.475 0 1 DDAF CCCNCCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 5785111 IGIPPHOXHMXKKK-QGZVFWFLSA-N 319.449 1.977 0 1 DDAF O=C(NCCO)c1ccc2c3n(nc2c1)-c1ccccc1CO3 13657638 QGZHFDDNQANHBN-UHFFFAOYSA-N 309.325 1.640 0 3 DDAF O=C(O)Cc1cccc(CCn2cnc3c2NC=NC[C@H]3O)c1 13807537 YTFAUKTYSFFEMW-CYBMUJFWSA-N 314.345 1.240 0 1 DDAF CC1=CC(C)(C)NN1C1=NS(=O)(=O)c2ccccc2N1C 1589176 UNNNCHIUOKKUHT-UHFFFAOYSA-N 306.391 1.684 0 1 DDAF CC(C)CCC(=O)N=c1ccn([C@@H]2CC[C@H](O)[C@H](C)O2)c(O)n1 2356325766 QTTIBABZPYBECL-HUBLWGQQSA-N 323.393 1.511 0 1 DDAF COc1cc(O)c2c(c1)C(=O)[C@@H]1C[C@](C)(O)[C@H](O)C[C@H]1[C@@H]2OC 2356722436 HHHWMYHCKIUPAR-LOVHCCJSSA-N 322.357 1.423 0 1 DDAF O=C1c2ncccc2[C@](O)(c2ccc(Cl)cc2)C2=NCCN12 27080331 ROSAZLQDQLIUIZ-MRXNPFEDSA-N 313.744 1.839 0 1 DDAF C[C@@H](N)c1csc(Nc2ccc(C(=O)NCCO)cc2)n1 61907606 LACRJZKLOCMMLU-SECBINFHSA-N 306.391 1.629 0 3 DDAF CC1=C(C(=O)OC2CCCC2)[C@H](C(=O)c2ccco2)NC(=O)N1 40567099 KFNDXYZMMIKMLI-CYBMUJFWSA-N 318.329 1.904 0 1 DDAF Oc1ccc(C=c2nc(O)c(=Cc3ccccc3)nc2O)cc1 253738335 QIQPWIOAJINJIV-UHFFFAOYSA-N 306.321 1.251 0 1 DDAF O=C(O)Cc1cn(C[C@@H](O)CN2CCCC2)c2ccccc12 299869715 VFXXPAORMIDACS-AWEZNQCLSA-N 302.374 1.725 0 1 DDAF C[C@H]1CN([C@H]2CCOC2)C[C@]12CCN(c1cccnc1)C2=O 299843095 MFYIURGHUBDQGH-JLJPHGGASA-N 301.390 1.545 0 1 DDAF CCS(=O)(=O)NCCCc1nc2cc(OC)c(F)cc2[nH]1 586942532 NSAWJQWEEOEVKJ-UHFFFAOYSA-N 315.370 1.583 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2ccnc(Br)c2[nH]1 586887570 FUQLOKSLXZHFLJ-RXMQYKEDSA-N 300.112 1.099 0 1 DDAF COc1ccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2n1 586961888 MMYWJOGGQARTLO-LURJTMIESA-N 318.362 1.898 0 1 DDAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2ncccn2)N1 963238337 YLOWRSHQFSIRQS-HUUCEWRRSA-N 306.325 1.713 0 1 DDAF O=C(O)CC[C@@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)O 16025634 FPCJNKUBGIPTIE-CYBMUJFWSA-N 318.329 1.535 0 1 DDAF biogenic COc1ccc(NC(=O)[C@H]2CN(c3ccccc3)C(=O)C2=O)cc1 169344687 HXOXFVKDOKJBQH-HNNXBMFYSA-N 324.336 1.866 0 1 DDAF CCCC[C@H](C=C[C@@H]1OC(=O)C[C@H](OC)[C@@H]1O)OC(C)=O 2356336009 GKKOQWIEKASIGY-UKTARXLSSA-N 300.351 1.356 0 1 DDAF CN(C)CCNCc1ccc2c(n1)N(C)c1ncccc1N2C 28096757 SPWNTXSRSLCUCT-UHFFFAOYSA-N 312.421 1.977 0 1 DDAF CCC(CC)C(=O)N1CCN2[C@@H](CN(C(C)=O)CC2(C)C)C1 2356634299 DWXPJHQTYKHGLG-OAHLLOKOSA-N 309.454 1.576 0 1 DDAF CCCn1c(NCC(=O)O)nc2nc(C3CCCC3)[nH]c2c1=O 117373039 QHBUJYIJJXPXJI-UHFFFAOYSA-N 319.365 1.684 0 1 DDAF COc1cc(O)c2c(c1)C(=O)[C@@H]1C[C@](C)(O)[C@H](O)C[C@H]1[C@H]2OC 2356722438 HHHWMYHCKIUPAR-QHDFEAOHSA-N 322.357 1.423 0 1 DDAF O=C1c2c(O)c(O)cc(=O)n2CCN1Cc1ccc(Cl)cc1 28825271 DVSVTNSJQMSOBS-UHFFFAOYSA-N 320.732 1.569 0 1 DDAF O=S1(=O)NCCN1Cc1ccc(OCc2ccccc2)cc1 72127572 CYRYQSTXOMRZEA-UHFFFAOYSA-N 318.398 1.916 0 1 DDAF C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccn1 40979598 YCBUFCVYAPXWON-LBPRGKRZSA-N 314.393 1.572 0 1 DDAF CC(=O)N[C@H]1CCN(c2ccc3[nH]c(=O)c(C(C)C)nc3n2)C1 82231804 CZWJFAFQQGTKDK-NSHDSACASA-N 315.377 1.156 0 1 DDAF Cn1cnc(-c2cnn3c2[nH][n+](=O)c2ccc(Cl)cc23)n1 377437669 HRRMTCVLSDZPAC-UHFFFAOYSA-N 302.705 1.179 0 1 DDAF O=C([C@@H]1CCC(=O)N(C2CC2)C1)N(CCO)Cc1ccccc1 11772697 NVQJJNBANUEOGL-OAHLLOKOSA-N 316.401 1.409 0 3 DDAF CC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 12377558 RWNCLEMRFYFQSP-FOGDFJRCSA-N 318.251 1.202 0 3 DDAF C[C@@H]1CCC(=O)C[C@@H]2Oc3cc(O)cc(c3C2=O)CC(=O)O1 169652242 HIIVTQUVGCJQCN-OQPBUACISA-N 304.298 1.563 0 1 DDAF O=C1NC[C@@H]2O[C@H](Cc3cc(-c4ccccn4)on3)CC[C@@H]2O1 2356369311 QIBGHFLXQLZAQT-WHOFXGATSA-N 315.329 1.935 0 1 DDAF CC1=C[C@H]([C@@H]2O[C@@H]3CCCN4C(=O)CC[C@@H]4[C@H]3[C@@H]2C)OC1=O 2356420019 LYIJNQRHPPKDTF-PCKPYIHYSA-N 305.374 1.663 0 1 DDAF CN1C[C@@H]2C(=O)[C@H](C1)[C@H](c1ccccn1)N(C)[C@@H]2c1ccccn1 28769058 PPWRNXJJIWDLMG-MHGIMSBQSA-N 322.412 1.951 0 1 DDAF C[C@@H]1C(=O)[C@@]23CCN4CC[C@H]1[C@@](O)([C@@H](C)Nc1ccccc12)[C@H]43 2356462564 XJXBQYLDUJJOBY-KOTGINMUSA-N 312.413 1.783 0 1 DDAF O=C1c2cc(O)cc3cnn(c23)CCN1[C@H]1CN2CCC1CC2 115187487 XWUPGTBREYOJFJ-HNNXBMFYSA-N 312.373 1.292 0 1 DDAF COc1cc(O)c2c(c1C)[C@H](C)[C@@](O)(C[S@](C)=O)OC2=O 2356604653 BUVLTUQXTVCQCS-QMBBEVIGSA-N 314.359 1.050 0 1 DDAF Nc1nc(-c2cc[nH]n2)c2nnn(Cc3ccccc3F)c2n1 33977787 GOWVUTAYJUJMJP-UHFFFAOYSA-N 310.296 1.381 0 1 DDAF NC(=O)c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O 137838269 MWKLYUXZHPBFHD-UHFFFAOYSA-N 323.308 1.574 0 1 DDAF COC(C)(C)[C@@H](O)COc1c2c(cc3oc(=O)ccc13)OCO2 45356222 RGLFROJYUPHTDX-LBPRGKRZSA-N 322.313 1.686 0 1 DDAF Cc1nc(CN2CCN(c3cc(CCN)ncn3)CC2)cs1 95498023 OWOIUUHMVZMYNE-UHFFFAOYSA-N 318.450 1.065 0 1 DDAF CC(=O)O[C@H]1C=C[C@@]2(O)[C@@H](C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@]12C 96903840 DZVYPGSJYATFHF-LSRFOLNISA-N 308.374 1.833 0 1 DDAF CN1CCC(N(C(=O)[C@H]2COc3ccccc3O2)C2CC2)CC1 621477805 NGYRSYVTIPAFNK-QGZVFWFLSA-N 316.401 1.912 0 1 DDAF c1cnc(N2CCO[C@@H]3[C@@H](OCC4CCOCC4)CC[C@@H]32)nc1 299842033 JCUCOVYDTALPAK-JYJNAYRXSA-N 319.405 1.656 0 1 DDAF OC[C@@H](O)[C@H](O)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586889767 LNKIFXLRDPLSJJ-BDAKNGLRSA-N 310.659 1.622 0 1 DDAF Oc1ncnc2[nH]c(Cc3cc(F)cc4c3OCOC4)nc12 587171225 JNDNGETVSFBCPU-UHFFFAOYSA-N 302.265 1.655 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2ccc(Br)c(F)c2[nH]1 586893628 YMPIMGDESRWDOR-RXMQYKEDSA-N 317.114 1.843 0 1 DDAF O=C1Nc2cccc(CCO)c2/C1=C/c1[nH]cc2c1CCOC2=O 13490194 KJUURYWTEJSJCF-WQLSENKSSA-N 324.336 1.755 0 1 DDAF O=S1(=O)N=C(NC2CC2)Nc2ccc(Br)cc21 13524725 ZXKNAOOLJSSKRL-UHFFFAOYSA-N 316.180 1.671 0 1 DDAF CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](C2CC2)[C@H]1CCCO 13657301 CGMJUUWBYAWCCS-CKEIUWERSA-N 309.406 1.957 0 3 DDAF O=C(Cn1cc(CCCO)nn1)NC12CC3CC(CC(C3)C1)C2 169310914 JDISNHKYDCPNBY-UHFFFAOYSA-N 318.421 1.288 0 1 DDAF Cc1cc(NC(=O)Cn2cc(COc3ccccc3)nn2)no1 169326781 LEZCNEFAYNSNKW-UHFFFAOYSA-N 313.317 1.792 0 1 DDAF O=C1[C@H]2CN3CCC[C@]45CC[C@@]6(Nc7ccccc7[C@@]26[C@@H]34)[C@@]1(O)C5 1857652079 WKCGXEOAQYFOKQ-AJTFGXLRSA-N 322.408 1.681 0 1 DDAF N=C1N(c2ccccc2)C(=O)[C@]23CCC[C@H]2[C@]13N1CCOCC1 1624160 DZCNKGIVGMQFQD-JLSDUUJJSA-N 311.385 1.882 0 1 DDAF CCOc1ccc(S(=O)(=O)NCCCOC)c2cccnc12 2455822 OHVTXLKLTHHMOY-UHFFFAOYSA-N 324.402 1.948 0 1 DDAF O=C1N=c2c(Cl)cccc2=C1c1[nH]c2ccccc2c1NO 100496034 LGPHXCSJRDXQJX-UHFFFAOYSA-N 311.728 1.981 0 1 DDAF Cc1ccc(C(=O)N2CCN3[C@@H](CN(C)CC3(C)C)C2)cc1 2356295393 VGXMFIVUSIYDTF-INIZCTEOSA-N 301.434 1.845 0 1 DDAF CC[C@@H](C)[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 69485928 BVRPESWOSNFUCJ-KMUNFCNLSA-N 317.389 1.653 0 1 DDAF endogenous,in-vitro C[C@]12C[C@H](O)[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2356576092 NTOBPMDDIHKXFP-PGXIXCCOSA-N 322.445 1.901 0 1 DDAF Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)nc1C#N 224876091 OZNNCYFDQWZWPW-UHFFFAOYSA-N 309.333 1.067 0 1 DDAF COc1cc(OC)cc(-c2nc(C(=O)NCCO)cs2)c1 82084791 CUZGHIPXXLBCEO-UHFFFAOYSA-N 308.359 1.549 0 1 DDAF OCc1cccc(-c2nc(N3CCOCC3)c3cc[nH]c3n2)c1 49068326 XVXQABBPJCCJQM-UHFFFAOYSA-N 310.357 1.954 0 1 DDAF O=C1CNC[C@@H]2[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H](CO)N12 95797383 MYPHLQNYTHZFLP-LMMKCTJWSA-N 312.413 1.903 0 1 DDAF N[C@H](C[C@H](Cc1cccc(Br)c1)C(=O)O)C(=O)O 13491574 MSXGNJYBFAVMAB-WCBMZHEXSA-N 316.151 1.494 0 1 DDAF CN1C=CN(CCCNS(=O)(=O)C(F)(F)F)C1=CN=O 1857535676 LERJUMUBEZVGDH-UHFFFAOYSA-N 314.289 1.100 0 1 DDAF CN1CCN(c2nc3cc(Cl)c(Cl)cc3[nH]c2=O)CC1 13981436 MFJVHWQDKIEBCM-UHFFFAOYSA-N 313.188 1.982 0 1 DDAF in-vivo COc1cc2c(cc1O)[C@]1(COc3cc(O)cc(O)c3C1=O)C2 14611369 UVAGPWQTXXDQIY-QGZVFWFLSA-N 314.293 1.881 0 1 DDAF endogenous,in-man CN1CCN([C@@H]2Sc3ccccc3C(=O)N3CCC[C@H]23)CC1 19367612 MCPZTDUUXXLSHR-RHSMWYFYSA-N 317.458 1.970 0 1 DDAF O=C1[C@@H]2C[C@@H]3CC[C@@]2(O3)[C@@H](P(=O)(O)O)N1Cc1ccccc1 169341955 NQEHIDIUFNEANE-VIRABCJISA-N 323.285 1.470 0 1 DDAF Cc1cc(=O)oc2cc(OCc3cn(CCO)nn3)ccc12 1857748608 XWXDCIROCNQREQ-UHFFFAOYSA-N 301.302 1.264 0 1 DDAF CCCO[C@@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21 4155526 WHYCYJUAIQNWPT-CLPYTZEMSA-N 302.367 1.810 0 1 DDAF COc1cc(OC)nc(-n2ncc(Cl)c(Cl)c2=O)n1 6453879 LJECWHXUEMRNDY-UHFFFAOYSA-N 303.105 1.347 0 1 DDAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C 6482570 ZPUCINDJVBIVPJ-QPSCCSFWSA-N 303.358 1.868 0 1 DDAF biogenic,in-vitro CO[C@]12CC[C@](C)(/C=C3/OC(=O)C(CO)=C3[C@@H](O)C[C@H]1C)O2 103008061 VDFYFLJYQRIOKN-LQTQNCDASA-N 310.346 1.029 0 1 DDAF CC(=O)N1C[C@H]2CN(Cc3nccs3)CCN2C(C)(C)C1 2356305251 DPFMRGJPHCIEQP-CYBMUJFWSA-N 308.451 1.270 0 1 DDAF CC[C@@](C)(O)C(=O)N[C@H]1CCCN1C(=O)C=Cc1ccccc1 2356534436 ZSSIVXBCHJDPDR-CRAIPNDOSA-N 316.401 1.926 0 1 DDAF CCCCCCN[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(C)n1 2356744547 QCEUPPCHWSYKIX-FJIDUMEYSA-N 321.465 1.855 0 1 DDAF Cn1ncc(N2CC[C@H](CNC(=O)c3ccsc3)C2)cc1=O 23340081 BZGVSZOETQQTFH-LLVKDONJSA-N 318.402 1.098 0 1 DDAF Oc1nc(O)c2cc3c(nc2n1)C[C@H](c1ncccc1O)CC3 587557574 KZDQORFKGRLVOL-SECBINFHSA-N 310.313 1.809 0 1 DDAF CC1(C)OC(=O)C[C@@H]1c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586910360 OQWHHFYLHOTQKF-MRVPVSSYSA-N 310.331 1.619 0 1 DDAF CC(=O)NCCc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587555233 PBKQDJSYNHEORV-UHFFFAOYSA-N 324.340 1.782 0 1 DDAF COc1cc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cc1Cl 587971211 WEQZVPXDHKUNEL-OWUUHHOZSA-N 310.693 1.724 0 1 DDAF COc1cc2c3c(c1)O[C@@]1([C@H]4[C@H]5C[C@@H]1[C@H](C(=O)O)[C@H]54)[C@@H](C2)C3=O 587448882 HTOHJSKNXQYVOM-PDFOUJCCSA-N 312.321 1.778 0 1 DDAF C[C@]1(Cn2[nH]nnc2=N)CC(=O)c2ccc3c(c2O1)CCCC3 587516861 FOLLRZROVJCQNM-MRXNPFEDSA-N 313.361 1.389 0 1 DDAF COc1cc(OC)c2nc(-c3cc(S(N)(=O)=O)c[nH]3)[nH]c2c1 586929237 CPXYZHCMTQTIRT-UHFFFAOYSA-N 322.346 1.223 0 1 DDAF COC(=O)c1cnc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587394689 YXKBDCZQAJBHFU-CQSZACIVSA-N 313.313 1.860 0 1 DDAF CCOC(=O)[C@]1(C)CCc2nc3nc(O)nc(O)c3cc2C1 587559886 OGPZHQPAOYPXBE-OAHLLOKOSA-N 303.318 1.494 0 1 DDAF CN1[C@H]2CCC[C@@H]1CC(NC(=O)n1c(=O)[nH]c3ccccc31)C2 1482492 KQXMAPPEQLLSJE-YHWZYXNKSA-N 314.389 1.903 0 1 DDAF CC1CCN(S(=O)(=O)CCNC(=O)c2ccccc2)CC1 4940868 FDPHCBKAAOLNIR-UHFFFAOYSA-N 310.419 1.478 0 3 DDAF C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 103229769 GYYSCINPBSJGRR-VIFPVBQESA-N 308.359 1.385 0 1 DDAF [O-][n+]1nc(NCc2ccccc2Cl)[n+]([O-])c2ccccc21 101045857 NUXQDVAMOTZMPK-UHFFFAOYSA-N 302.721 1.767 0 1 DDAF COC(=O)CNC(=O)c1c(NO)cc(-c2ccccc2)oc1=O 103238560 RHUABHMJTJWRQK-UHFFFAOYSA-N 318.285 1.011 0 1 DDAF Cc1n[nH]c(N)c1-c1nc2ccc(S(N)(=O)=O)cc2s1 114399084 NIINYWZQSXMXEO-UHFFFAOYSA-N 309.376 1.224 0 1 DDAF O=C(Nc1ccc(O)cc1)C(=O)Nc1ccc2c(c1)COC2=O 73221871 WFAMPLZQOSRRFV-UHFFFAOYSA-N 312.281 1.640 0 1 DDAF COC(=O)N1CCCC[C@H]1c1cc(C(=O)N2CCOCC2)no1 61927680 NZTORBUBHOYQRT-LBPRGKRZSA-N 323.349 1.440 0 3 DDAF O=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1cccs1 38882598 YODATSHZUAAGFO-UHFFFAOYSA-N 317.414 1.948 0 1 DDAF N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)O)o2)cc1 144313116 HQGRIKHQMFOQEJ-UHFFFAOYSA-N 302.286 1.800 0 1 DDAF CCNC[C@@H](O)COc1c(OC)ccc2c1CO[C@H](C)C2=O 96908416 AXCQOUZAVGWSTI-GHMZBOCLSA-N 309.362 1.146 0 1 DDAF O=C(O)c1cncc(S(=O)(=O)N2CCc3ccccc3C2)c1 95552995 HSAPYTJKJWNNEI-UHFFFAOYSA-N 318.354 1.527 0 1 DDAF COc1cc2c(cc1OC[C@@H](O)CNC(C)C)CO[C@H](C)C2=O 96908397 BKUMAHXJWHPFFA-YPMHNXCESA-N 323.389 1.534 0 1 DDAF c1csc(CN2C[C@H](OCC3CCOCC3)[C@@H]3COC[C@@H]32)n1 299842342 MIWLFQLWOSQHRA-ILXRZTDVSA-N 324.446 1.786 0 1 DDAF CO[C@H]1CN(C(=O)C2CC2)CCC(=O)N(C)c2ccccc21 299867654 QMNVUTQBMMULAR-HNNXBMFYSA-N 302.374 1.979 0 1 DDAF CC[C@@H](C)CNc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C 299879172 KIEHHDOGIUJEFI-DGCLKSJQSA-N 305.426 1.945 0 1 DDAF CN(C)S(=O)(=O)c1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2c1 587967840 JWMXMYAXJXLTQC-GGWOSOGESA-N 321.358 1.467 0 1 DDAF NC(=O)c1ccc2nc(CC(=O)OCc3ccccc3)[nH]c2c1 587780952 AHHDIDLDZIDBTK-UHFFFAOYSA-N 309.325 1.948 0 1 DDAF CC[C@@]1([C@H](N=O)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428135 HTPAFVLSQKHFEQ-QSGSBWRWSA-N 319.313 1.899 0 1 DDAF COc1cc2c3c(c1)O[C@]1(C(=O)Nc4ncccc41)[C@@H](C2)C3=O 587441870 UDMNCMXOZZKMCA-GTNSWQLSSA-N 308.293 1.685 0 1 DDAF CN(C)CC[C@@H]1CN(C(=O)c2cc(C(F)(F)F)[nH]n2)CCO1 15075121 KNFICYXTGHJHSW-SECBINFHSA-N 320.315 1.221 0 1 DDAF O=C(O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@H]1C(=O)NCCc1cccc(Cl)c1 169694013 FMBYMQRKBYIBDA-IGQOVBAYSA-N 321.760 1.653 0 1 DDAF O=C(/C=C/c1ccccc1)N[C@@H](CO)C(=O)NC1CCCCC1 8380707 YYWPTJZLXKANOQ-PCUGXKRQSA-N 316.401 1.626 0 1 DDAF O=C(O)c1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 4671353 MNYVHCVBIOFJSG-KXNHARMFSA-N 305.286 1.202 0 1 DDAF Cn1cc(CNC[C@@H]2Cn3cc(-c4ccccc4)nc3CO2)cn1 2356301575 BQCFDBVWMINIGH-MRXNPFEDSA-N 323.400 1.972 0 1 DDAF C[C@]12NC(=N)N[C@@]13CCCN3C(=O)c1[nH]cc(Br)c12 2356805429 ZSSGIESARVEGPU-VXGBXAGGSA-N 324.182 1.066 0 1 DDAF CS(=O)(=O)c1ccc(-c2nnnn2-c2ccccc2)cc1 66099268 AOXIPFJSENPDOA-UHFFFAOYSA-N 300.343 1.733 0 1 DDAF COc1cc([C@@H](O)[C@H](CO)c2ccc(O)c(OC)c2)ccc1O 13378084 DFUOJBWSSSODTR-SJKOYZFVSA-N 320.341 1.925 0 1 DDAF biogenic,in-vitro Cn1c2c(c(=O)c3ccc4c(c31)OCO4)C[C@@H](C(C)(C)O)O2 14487371 BMARQBOZFYXSII-NSHDSACASA-N 303.314 1.342 0 1 DDAF biogenic O=C1NCCN1CCNc1cc(-c2ccncc2)nc2ccnn12 72408656 VTUZFZYDAWLWFJ-UHFFFAOYSA-N 323.360 1.228 0 1 DDAF COc1ncccc1CN1C[C@H]2COC[C@@]2(COCC2CC2)C1 299841866 AOBBPMWLCORBCL-WMZOPIPTSA-N 318.417 1.965 0 1 DDAF Cc1ccc(/C=C/c2nc(N3CCN(C)CC3)[nH]c(=N)n2)cc1 473147514 FPZFLWDVGXPRQP-BQYQJAHWSA-N 310.405 1.515 0 1 DDAF COc1ccc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2n1 586930250 BBENOSLDVWVLLI-UHFFFAOYSA-N 322.346 1.477 0 1 DDAF CC1=C(c2ccc3nc(C[C@@H](C)N(C)C)[nH]c3c2)NNC(=O)C1 587191913 PIZNCKKKAZJXAS-LLVKDONJSA-N 313.405 1.811 0 1 DDAF O=C(Cn1cc2c(n1)CCCC2)NCc1ccc2c(c1)OCO2 5146952 WIKCQMKIIONHDE-UHFFFAOYSA-N 313.357 1.807 0 1 DDAF CC[C@@H](C)[C@H](O)C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@]1(C)CO1 13308613 PXZGUAVTZUPRMI-MRHBPKSLSA-N 324.373 1.847 0 1 DDAF in-man O=c1n(CCCCNCCc2ccco2)c(O)c2n1CCC2 169725412 IXAVTKLQEVTRQX-UHFFFAOYSA-N 305.378 1.507 0 1 DDAF CS(=O)(=O)Oc1ccc(-c2nc(=O)c3ccccc3[nH]2)cc1 1857620690 JXIABCVVXXQDPX-UHFFFAOYSA-N 316.338 1.929 0 1 DDAF COc1cc2c(cc1OC)-c1c3cc(O)ccc3nn[n+]1CC2 6403773 GNXVEFSCIZUUCX-UHFFFAOYSA-O 310.333 1.863 0 1 DDAF O=C1Sc2ccc(Cl)cc2C(=O)N2C[S@](=O)C[C@H]12 6567396 SBCSEGYGTITQFW-CVJBHZAOSA-N 301.776 1.503 0 1 DDAF Cn1c(=O)c(C(=O)NCCCCCCN)c(O)c2ccccc21 101079579 ODRVYOLHRWICGS-UHFFFAOYSA-N 317.389 1.493 0 1 DDAF CC[C@H]1CN(C(=O)c2cccc(-n3cnnc3)n2)CC[C@@]1(C)O 67690456 HQDITRUKZZHWQZ-BLLLJJGKSA-N 315.377 1.285 0 1 DDAF Cc1cc2c(nc1C)CCCN2C[C@@H](O)CN1CCN(C)CC1 22451819 HHZUZNRCLIAORL-INIZCTEOSA-N 318.465 1.059 0 1 DDAF CCNC[C@H]1C[C@H]1CNC[C@H]1C[C@H]1CNC[C@@H]1C[C@H]1CNCC 27524072 FJEMESVNWZJFIN-CABLIKTCSA-N 322.541 1.293 0 1 DDAF CNC(=O)[C@H](c1ccccc1F)N1CCC[C@H]1C(=O)N1CCC1 2356480749 OYGSGWMPOAETEI-GJZGRUSLSA-N 319.380 1.310 0 1 DDAF COc1cc(O)c(C(=O)O)c([C@H]2CC(=O)O[C@]2(C)CC(=O)O)c1 2356587443 KZCNICMEMSUHNP-RFAUZJTJSA-N 324.285 1.363 0 1 DDAF CC(C)C[C@H](NC(=O)CCO)[C@@H]1Cc2cccc(O)c2C(=O)O1 2356794356 LCUCNBKWTHTZPP-JSGCOSHPSA-N 321.373 1.387 0 1 DDAF CC(C)NC(=O)[C@@]1(C)CCN1C(=O)c1ccc2c(c1)OCO2 61897737 DSYMCHGLPKMNTK-MRXNPFEDSA-N 304.346 1.545 0 3 DDAF CC[C@H](C)[C@@H](CO)NCCCn1cnc2c(OC)ncnc21 61922631 QURHZTGYVRXRRI-NWDGAFQWSA-N 307.398 1.222 0 3 DDAF CCCCOc1ccc(N=c2[nH]c3nonc3[nH]c2=O)cc1 1911576831 QRCOTNKHFAJKFY-UHFFFAOYSA-N 301.306 1.651 0 1 DDAF Cn1c(=O)c2c(nc(SC3CCCCC3)n2C)n(C)c1=O 73199971 NEFKNYNCURZLRJ-UHFFFAOYSA-N 308.407 1.396 0 1 DDAF CO[C@H]1CC[C@@]23c4cc5c(cc4C(=O)O[C@H]2CN[C@H]3C1)OCO5 238783659 BNNZKHPAYFIGHL-CHKZYTGQSA-N 317.341 1.363 0 1 DDAF COc1ccc(CCC(=O)Nc2cccn3c(=O)[nH]nc23)cc1 96907525 ZJAAPJSMGYHNPK-UHFFFAOYSA-N 312.329 1.603 0 1 DDAF NC(=O)Cn1c2c(c3cc(Cl)ccc31)CC[C@@H](C(=O)O)C2 98208316 WEITVQPGVPEPAZ-MRVPVSSYSA-N 306.749 1.970 0 1 DDAF in-vitro O=C(O)CCC(=O)OCn1nnn(-c2ccccc2)c1=S 473135921 WBYRHCZJUQDDLU-UHFFFAOYSA-N 308.319 1.164 0 1 DDAF O=C(O)COc1nc(SCC(=O)O)nc(-c2ccccc2)n1 653909219 AUFWQXFSPKRUON-UHFFFAOYSA-N 321.314 1.179 0 1 DDAF NS(=O)(=O)c1c[nH]c(-c2nc3cc4[nH]ncc4cc3[nH]2)c1 586930428 SSXVXYIGFDXFAQ-UHFFFAOYSA-N 302.319 1.082 0 1 DDAF COC(=O)[C@H](N=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C 587650477 LUYRVZUMRJRJAX-GFCCVEGCSA-N 310.331 1.860 0 1 DDAF COc1cncc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc12 586930983 YHQUDADKTBNJLA-UHFFFAOYSA-N 318.358 1.422 0 1 DDAF Cc1ccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2n1 586923575 QNHNPUKDBWOYPT-UHFFFAOYSA-N 305.363 1.115 0 1 DDAF CC1(C)OC[C@@H]([C@H]2C[C@@H](c3ccccc3)NS(=O)(=O)O2)O1 12473211 YEKFBKVPGDXSIN-XQQFMLRXSA-N 313.375 1.503 0 1 DDAF COCCNC(=O)[C@H]1C[C@@H]2Cn3c(nc4ccccc43)[C@@H]2N1C 13660602 GYPSXBRFVYNVTE-KCPJHIHWSA-N 314.389 1.174 0 1 DDAF CN(C)c1ccc(C2=NOC[C@]2(C)C(=O)N2CCOCC2)cc1 769675 ZISCTDNBLWDEJD-KRWDZBQOSA-N 317.389 1.352 0 1 DDAF CO[C@H]1C(=O)N2c3c(coc3-c3ccccc3)CS(=O)(=O)[C@H]12 3809774 YKIQPDMUONAZBW-DZGCQCFKSA-N 319.338 1.563 0 1 DDAF O=P(O)(O)C(Nc1nc2ccccc2s1)P(=O)(O)O 6584371 WDRFJYZCRXWXDE-UHFFFAOYSA-N 324.191 1.347 0 1 DDAF C[C@@H](O)[C@@H](C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 103167988 ZQDDCKASLSUZTA-MOFOKWOHSA-N 318.112 1.423 0 1 DDAF CC(C)[C@H]1C(=O)N[C@H](CO)C[C@@H]2CNc3cccc(c32)N1C 27180795 JWVXPOMGWPAEAJ-WQGACYEGSA-N 303.406 1.537 0 1 DDAF CCOc1ccccc1C(=O)NN1C(=O)[C@H]2CCCC[C@H]2C1=O 101565103 VRLISDJAFUYKAP-TXEJJXNPSA-N 316.357 1.905 0 3 DDAF COc1ncnc2c1ncn2CCCNCc1ccc(C)o1 61922648 KIDOBOHAPCOPKR-UHFFFAOYSA-N 301.350 1.916 0 3 DDAF C[S@@](=O)c1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1 27980330 URSBVPXRTHLJLI-QFIPXVFZSA-N 316.386 1.906 0 1 DDAF CO[C@H]1CCC(=O)N1[C@H]1OCC=C1COC(=O)c1ccc[nH]1 13379001 IDTBQXSKCCAGNA-KBPBESRZSA-N 306.318 1.049 0 1 DDAF biogenic C[C@@H]1CN(C2=N/C(=C\c3c[nH]c4ncccc34)C(=O)N2)CCO1 40976483 QRDHQVNRHFWDNG-QVASGMJFSA-N 311.345 1.110 0 1 DDAF O=c1cc(N2CCOCC2)[nH]c(Cc2nc3ccccc3[nH]2)n1 84670355 ZXWKRHZKUQDVJE-UHFFFAOYSA-N 311.345 1.074 0 1 DDAF O=C(O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCc1ccc(Cl)cc1 195404295 QGKIVHLGDKAKBZ-ZDEQEGDKSA-N 307.733 1.610 0 1 DDAF COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cn1 95557161 XZIRFISMMDAPDH-UHFFFAOYSA-N 309.333 1.971 0 1 DDAF CCCCN(C)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C 618013951 FEKFWZBAWVBBPP-HEHGZKQESA-N 318.421 1.453 0 1 DDAF Cc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O 299857119 COJGGUXHTPMAQV-UHFFFAOYSA-N 302.359 1.961 0 1 DDAF O=C(c1ccccc1)c1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1 586891517 QTNPMCPJXPUJFR-GOEBONIOSA-N 312.325 1.181 0 1 DDAF COC(=O)c1ccc2nc(-c3cccc(N)c3C(=O)O)[nH]c2n1 587249170 CXQSVAIRTQPATQ-UHFFFAOYSA-N 312.285 1.692 0 1 DDAF O=C(CCc1ccccc1)NN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 5027896 WHPIPPITHSQJRA-SDSIWUNFSA-N 310.353 1.458 0 1 DDAF CCOC(=O)[C@@H]1C(=O)N[C@@]23CCC[C@H]2[C@@H]1c1ccccc1O3 13147459 LTBOSOCGPQIKMW-PLNCSYRRSA-N 301.342 1.968 0 1 DDAF CC(=O)O[C@@H]1CC(C)=C2C=C[C@@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12 13325443 SYTRJRUSWMMZLV-WLMXIRCBSA-N 306.358 1.753 0 1 DDAF in-man O=S(=O)(c1ccccc1)n1c(CCO)cc2cccnc21 169321963 UFCRQIDPDFAARP-UHFFFAOYSA-N 302.355 1.808 0 1 DDAF COc1ccc2c3c1O[C@@H]1[C@@H](O)[C@@H]4C[C@@H]4[C@@H]4[C@@H](C2)N(C)CC[C@]314 169337678 NZDWKUUQWLATLC-MUASGACDSA-N 313.397 1.581 0 1 DDAF CN1C/C(=C2/SC(=O)NC2=O)c2ccccc2S1(=O)=O 3630086 XWVWNUBBTOYLLZ-NTMALXAHSA-N 310.356 1.015 0 1 DDAF NS(=O)(=O)c1ccc(C2=NCCN2c2ccccc2)cc1 1857630520 QXGWYHOBBBQCNP-UHFFFAOYSA-N 301.371 1.601 0 1 DDAF Cc1ccc(-c2nnn(CC(=O)N[C@@H]3C[C@H]4CC[C@@H]3C4)n2)cc1 4388574 VYKFMVZLUZZVBZ-NWANDNLSSA-N 311.389 1.953 0 1 DDAF Oc1ccc([C@@H]2OC[C@H](O)[C@@H](c3ccc(O)cc3)[C@@H]2O)cc1 2356419316 NMAKNUBSPANVCK-YVSFHVDLSA-N 302.326 1.675 0 1 DDAF NC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2C3)cc1 104152746 FCWDKOPVQSXLJV-MPKXVKKWSA-N 314.341 1.479 0 1 DDAF CCN1CC(C)(C)OC(=O)[C@H]1CC(=O)Nc1c(C)noc1C 117793589 WTULHPZJAIBDIA-LLVKDONJSA-N 309.366 1.646 0 1 DDAF C[C@@H](CO)NC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1 61921815 CQQSHQYFXTWQRV-QMMMGPOBSA-N 322.752 1.426 0 3 DDAF COc1ccc2c(c1)[C@]13C[C@H](OC)[C@@H](O)C=C1CCN3CC2 14929099 IWHSXINBLNSAAY-BZSNNMDCSA-N 301.386 1.858 0 1 DDAF biogenic CC[C@@H]1CN(CC(=O)N[C@H](C)CO)Cc2cc(OC)ccc2O1 299872933 MCAGUZYIHGOCAJ-TZMCWYRMSA-N 322.405 1.165 0 1 DDAF O=c1ccc(OCCCN2CCOCC2)nn1-c1ccccc1 653912876 LUVLPPRAAMSPTP-UHFFFAOYSA-N 315.373 1.334 0 1 DDAF OC[C@@H](O)[C@H](O)c1nc2ccc(Oc3ccccc3)cc2[nH]1 586890925 PTSQKQBXNFDYBU-CABCVRRESA-N 300.314 1.742 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CCN(C)C[C@@H]1CCO)[C@@H](C2)C3=O 587438393 OVRSUHCVWSVOJE-YEWDVWPNSA-N 317.385 1.516 0 1 DDAF CC[C@@H]1OCCC[C@@H]1c1nc2cccc(S(N)(=O)=O)c2[nH]1 586908788 DBMBHLGBROFXCQ-ONGXEEELSA-N 309.391 1.883 0 1 DDAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2C2(COC2)N1 962694803 HRFONPKKYLDVIB-JTQLQIEISA-N 305.227 1.669 0 1 DDAF Nc1ncnc(Cl)c1[C@H]1NCCc2nc3ccccn3c21 962988777 YSCDVQKPIPNIGZ-LLVKDONJSA-N 300.753 1.595 0 1 DDAF NC[C@]1(c2c(F)cccc2F)NCCc2nc3ccccn3c21 962990619 RQGLRHIOPTZFHZ-QGZVFWFLSA-N 314.339 1.961 0 1 DDAF Nc1n[nH]c2cc(NC(=O)N[C@@H]3COc4ccccc4C3)ncc12 1772634258 FDABXSIKVIPHJL-JTQLQIEISA-N 324.344 1.665 0 1 DDAF O=C(NCCOCc1ccccc1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O 169299819 MAWDMRLVNVNITK-XUWVNRHRSA-N 315.369 1.842 0 1 DDAF CCN1CCc2c(c(=O)n(Cc3ccccc3)c(=O)n2CC)C1 1857542899 SHAKDCYZMKIREB-UHFFFAOYSA-N 313.401 1.456 0 1 DDAF O=C1c2c(O)c(O)cc(=O)n2CCN1Cc1ccc(F)cc1 3986727 DWGMJZOSEGIGHX-UHFFFAOYSA-N 304.277 1.055 0 1 DDAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@H]2CCCO 2356356005 XTOTXDAATMTCJJ-BUIUMOGMSA-N 313.397 1.932 0 1 DDAF CC[C@@H](C(=O)N1CCOCC1)n1c(C(=O)OC)cc2occc21 4435360 WKDIZKCFXROPMQ-NSHDSACASA-N 320.345 1.831 0 3 DDAF COCCN1C[C@@H]2CN(Cc3ccccc3C)CCN2C1=O 2356287638 NATPLLBGDBAKIS-INIZCTEOSA-N 303.406 1.563 0 1 DDAF CCOC(=O)[C@@H]1C(=O)N[C@]23CCC[C@@H]2[C@@H]1c1ccccc1O3 101500834 LTBOSOCGPQIKMW-YSLLHCQFSA-N 301.342 1.968 0 1 DDAF 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324.380 1.811 0 1 DDAF Cc1cccc(NC(=O)c2c(N)[n+]([O-])c3ccccc3[n+]2[O-])c1 1616530 NLEQCRZGKBFLBU-UHFFFAOYSA-N 310.313 1.250 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2 101790585 OBRCTJIHUOXVQH-MYJAWHEDSA-N 309.797 1.944 0 1 DDAF COc1c(O)ccc2c1=CN1CCc3cc4c(cc3[C@H]1C=2)OCO4 2356824280 GUFRGXWQEKSOBL-OAHLLOKOSA-N 323.348 1.261 0 1 DDAF CN1CCCN(c2nc(-c3ccc4cn[nH]c4c3)cnc2N)CC1 38279687 QEVGEJWKBFYWNV-UHFFFAOYSA-N 323.404 1.744 0 1 DDAF Cn1ccnc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O 73222912 DSWMSTKGXHDPPR-UHFFFAOYSA-N 323.356 1.761 0 1 DDAF CC(C)(C)OC(=O)NCC(=O)Oc1cccc2oc(=O)[nH]c12 95602638 AXNFDEJBHGPYRB-UHFFFAOYSA-N 308.290 1.551 0 1 DDAF CCOC(=O)C[C@@]1(COC)CC(=O)c2cc(C)cc(N)c2O1 587398966 HACNFEZLUDBNGG-MRXNPFEDSA-N 307.346 1.881 0 1 DDAF Oc1nc(O)c2ccc(-c3ncncc3Br)nc2n1 587367557 YRTLLPSNHXZFSM-UHFFFAOYSA-N 320.106 1.656 0 1 DDAF COc1ncc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(N)n1 587388321 AINQBVDCGNMNSN-GFCCVEGCSA-N 300.318 1.665 0 1 DDAF 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O=C(Cc1ccsc1)N1C[C@H]2OCCN(CC3CC3)[C@@H]2C1 299843566 UEYFABAFOYFGAS-HUUCEWRRSA-N 306.431 1.612 0 1 DDAF Nc1nccc2[nH]c(-c3cccnc3SCC(=O)O)nc12 586968233 LYSDBVOMGJLUBF-UHFFFAOYSA-N 301.331 1.779 0 1 DDAF COc1cc2c3c(c1)O[C@@H](c1cc(=O)c(OC)c[nH]1)[C@@H](C2)C3=O 587434760 AXFXQEDIHSDYFH-DYZYQPBXSA-N 313.309 1.881 0 1 DDAF CNCCC(=O)Nc1n[nH]c2ncc(-c3ccc(O)cc3)cc12 1857639562 AUBMLSULORWOKT-UHFFFAOYSA-N 311.345 1.879 0 1 DDAF O=C1NC(=O)N(c2ccccc2)C(=O)[C@H]1C(=O)c1ccc(O)cc1 103235041 WGCHGTOUOIWMAV-ZDUSSCGKSA-N 324.292 1.474 0 1 DDAF Cc1ccc2c3ncn(CCN4CCNCC4)c(O)c-3nc2c1 101670362 BBEHBCPYGGQUTN-UHFFFAOYSA-N 311.389 1.455 0 1 DDAF Cn1c2ccccc2c2oc(C(=O)Nc3nnn[nH]3)cc(=O)c21 28249289 CJPXHXKYBDEXCN-UHFFFAOYSA-N 310.273 1.050 0 1 DDAF N=C(N)N1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 100664678 KPMQSOLTZZLZPX-YDHLFZDLSA-N 317.389 1.195 0 1 DDAF O=C(O)C[C@H]1CCC(=O)[C@@H]1CCCCCOS(=O)(=O)O 535384623 CJUJDLFIAYZPPV-NXEZZACHSA-N 308.352 1.436 0 1 DDAF biogenic,in-vitro CCCCNc1nc(N)nc2c1CN(C(=O)C1CCC1)CC2 219153982 OXYLSEGFCZHCPR-UHFFFAOYSA-N 303.410 1.956 0 1 DDAF CCOC(=O)c1cnn(C)c1NC(=O)NCc1ccccc1 40877484 FPWJZKBGUIZUKP-UHFFFAOYSA-N 302.334 1.919 0 1 DDAF COc1ccc(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c(OC)c1 221871921 GQWZBUKEJKGQTB-UHFFFAOYSA-N 321.358 1.075 0 1 DDAF CN1C(=O)[C@@H](O)[C@H](c2ccccc2)[C@]1(O)[C@@H](O)c1ccccc1 95099411 ALITVAWGEMGHBI-OVWQWFNUSA-N 313.353 1.025 0 1 DDAF biogenic,in-vitro CCC1=C(/C=C2/NC(=O)C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C 238745956 PENJVJSHRLWGLQ-SZJBZFAYSA-N 304.346 1.611 0 1 DDAF C[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@H]1O 96910738 DSQWJPSUVUVXPZ-CHBFXNIQSA-N 301.386 1.668 0 1 DDAF O=C1C[C@H](CN2CCN(Cc3ccccc3F)CC2)CCN1 618016150 HSPHOPNLLREYAA-CQSZACIVSA-N 305.397 1.470 0 1 DDAF CC(C)(C)OC(=O)N1CC(=O)N(Cc2ccco2)C[C@@H](O)C1 299867053 PSTACTOVSJPAKA-LLVKDONJSA-N 310.350 1.220 0 1 DDAF C=C1NC(C)=Cn2nc(-c3ccc4c(O)nc(O)nc4n3)cc21 587555877 RYESYOJPWLESCD-UHFFFAOYSA-N 308.301 1.692 0 1 DDAF O=C1CCN1c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587557248 HMBQCEPMONAHOU-UHFFFAOYSA-N 308.297 1.840 0 1 DDAF CCOC(=O)/C(=C/N(C)C)c1nc2nc(O)nc(O)c2cc1C 587369627 MKPUIDSEIBFHQW-JXMROGBWSA-N 318.333 1.210 0 1 DDAF Nc1ncnc2[nH]c(Cn3cc(-c4ccc(F)cc4)cn3)nc12 587165149 KUWQQHKSKBUTDW-UHFFFAOYSA-N 309.308 1.986 0 1 DDAF OCCc1nc2c(I)cnc(Cl)c2[nH]1 586894871 XDEDEBGMQCYHNZ-UHFFFAOYSA-N 323.521 1.751 0 1 DDAF O=C(O)[C@H]1[C@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)[C@H]1C(=O)O 587970440 HOCXLMSHQQPZHN-ZGQXEFDQSA-N 316.100 1.764 0 1 DDAF O=C(O)CCC1=NC2=NC(=C3CC3)C=C(C(F)(F)F)N2N1 957615172 AGHUFOBPQJNJIH-UHFFFAOYSA-N 300.240 1.934 0 1 DDAF CC(=O)c1ccc(N2C[C@H](CNC(=O)N(C)C)OC2=O)cc1 11524505 QRMMKKQYECVULG-ZDUSSCGKSA-N 305.334 1.486 0 1 DDAF C[C@]1(O)CC(=O)c2c(O)cccc2[C@H]1c1cc(=O)cc(O)o1 13367743 OHJITSCWRWRLEJ-HOTGVXAUSA-N 302.282 1.520 0 1 DDAF biogenic O=C1CCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccn1 168549662 YYTTZYODZZFOQA-UHFFFAOYSA-N 310.357 1.371 0 1 DDAF Cc1cc(C)n2nc(CCN=c3ncc4ccccc4[nH]3)nc2n1 1857543146 QIIMATLAZHTCSZ-UHFFFAOYSA-N 319.372 1.761 0 1 DDAF CC(=O)O[C@@H]1C[C@H]2O[C@H]3[C@H]4C[C@@]2(O)[C@@]1(C)[C@@]3(C)CC[C@]4(C)O 2356325572 PXRRKVRLSYWVFF-IHUDXXPLSA-N 310.390 1.398 0 1 DDAF Cc1cc(C(=O)NCC(N)=O)c2c(C)nn(-c3ccccc3)c2n1 6772755 BSRVUSYJVOVQAZ-UHFFFAOYSA-N 323.356 1.252 0 1 DDAF c1ccc2c(c1)CCC[C@H](CNCCCNC1=NCCCN1)O2 26639467 BVCRGDVVCXWNGW-MRXNPFEDSA-N 316.449 1.689 0 1 DDAF NC(=O)c1cc(OCCNC[C@@H](O)c2ccccc2)ccc1O 27899029 CCPISVXYQCVBOQ-MRXNPFEDSA-N 316.357 1.193 0 1 DDAF O[C@@H]1[C@@H](NC2CCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356479453 QODPUSBWYCAPTA-ITGHMWBKSA-N 313.785 1.094 0 1 DDAF CC(=CC=CC=C[C@H](O)c1cnco1)[C@@H](O)C(C)(C)C(N)=O 2356656901 OBCMTGWLFRNQNW-GXTWGEPZSA-N 306.362 1.639 0 1 DDAF CO[C@H]1C[C@H](c2c(O)cc3cc(C)oc(=O)c3c2O)OC1=O 13382946 RIGNEELUCYJHBN-ZJUUUORDSA-N 306.270 1.516 0 1 DDAF biogenic CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3[nH]ncc3c2)cn1 49115971 DNEMIAXANLHOHH-GJZGRUSLSA-N 306.373 1.913 0 1 DDAF CCCn1c(=O)c(NCC(C)C)c2n(c1=O)C[C@H](C(C)C)N2 82206425 HKGJKICSAROPAY-GFCCVEGCSA-N 308.426 1.938 0 1 DDAF O=C(O)c1cccnc1SCc1nc2c(O)ncnc2[nH]1 586968240 MAKZSNZJFBIICW-UHFFFAOYSA-N 303.303 1.444 0 1 DDAF O=C(O)[C@H]1[C@H](c2nc3cc(F)c(F)c(F)c3[nH]2)[C@H]1C(=O)O 587971116 TZPIODIGHUXLGB-STNDOWJSSA-N 300.192 1.479 0 1 DDAF N[C@@H]1CC[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)C1 587246489 GSHKWCWOQNKHDL-UONOGXRCSA-N 300.406 1.990 0 1 DDAF CC(C)C[C@@H](N)[P@@](=O)(O)C(=O)N[C@H](CC(C)C)C(=O)O 196244804 DAMWIDFVIJLVBK-ZJUUUORDSA-N 308.315 1.797 0 1 DDAF CC(=O)OC[C@H]1[C@H]2C[C@H]2[C@]2(C)C=C3OC(=O)C(CO)=C3C[C@@H]12 1772602898 SVHYJRPBSSMUDB-GSMBYAGUSA-N 304.342 1.571 0 1 DDAF OC[C@H]1C[C@@H](F)[C@@H](n2cnc3c(Br)ncnc32)O1 5847058 MHMLXMMURQWKKT-DGAHNEANSA-N 317.118 1.207 0 1 DDAF CCNS(=O)(=O)c1ccc2c(c1)CN[C@H](C(F)(F)F)C2 13687012 NYWISLIOFOIVKV-NSHDSACASA-N 308.325 1.561 0 1 DDAF COc1cccc(CCN2[C@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)c1 169291753 ZKOQRCXMSDAJIR-YWGMPXTDSA-N 309.409 1.998 0 1 DDAF O=C(NCCO)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccsc1 4049492 DUSLKUAHELUYGR-HIFRSBDPSA-N 316.382 1.948 0 1 DDAF C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)C1 103229775 MQFBYURCQCLGNY-UWVGGRQHSA-N 322.386 1.488 0 1 DDAF CC(C)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@@H]1O 2356298304 QDSNZYYTCPZIGM-LJIZCISZSA-N 303.362 1.060 0 1 DDAF CC[C@@H]1NC(=O)COC12CCN(C[C@@H](O)c1ccccc1)CC2 27993248 GHGZVAYSTVEXIU-CVEARBPZSA-N 318.417 1.480 0 1 DDAF CCO[C@@H](CNC1CC1)c1ccc(O)c(NS(C)(=O)=O)c1 33824052 WIOSBRUXQUGCRN-AWEZNQCLSA-N 314.407 1.593 0 1 DDAF Cc1cnc(N2C[C@@H](C)O[C@H](C)C2)nc1NC[C@@H]1CCCO1 82203165 YITRFZVBBDVHDR-MCIONIFRSA-N 306.410 1.990 0 1 DDAF COC(=O)c1cc(O[C@H]2CCOC2=O)cc2c1OC(C)(C)O2 45324592 NLRIQYKRQMVUCK-JTQLQIEISA-N 308.286 1.675 0 1 DDAF O=C(C[S@](=O)C1c2ccccc2-c2ccccc21)NCCO 84757949 BUEADTXXLOLAMF-JOCHJYFZSA-N 315.394 1.614 0 1 DDAF Brc1ccc([B@@-]2(c3ccccc3)NCCO2)cc1 261182508 WJWLIHAAKWLTIF-HNNXBMFYSA-N 302.988 1.625 0 1 DDAF CC[C@@H](C)CNc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C 299881981 OZCUIFJUNRMACO-BXUZGUMPSA-N 305.426 1.958 0 1 DDAF Cn1cc(CN2C[C@H]3OCCN(Cc4ccoc4)C[C@@H]3C2)cn1 299842497 HESJDIKOEGSCQA-IAGOWNOFSA-N 316.405 1.346 0 1 DDAF CCS(=O)(=O)c1ccccc1-c1nc2c(O)ncnc2[nH]1 586921775 FVJMSCHRPOODCR-UHFFFAOYSA-N 304.331 1.519 0 1 DDAF COc1cc2c3c(c1)O[C@](C(=O)O)(c1cccn1C)[C@@H](C2)C3=O 587430546 ISJUCMTUONNDOY-GTNSWQLSSA-N 313.309 1.761 0 1 DDAF C[C@H]1CCCCN1C(=O)Cc1ccc2c(O)nc(O)nc2n1 587557482 INYFHBKNRWXDSF-VIFPVBQESA-N 302.334 1.380 0 1 DDAF O=C(O)[C@@H](Cc1cnc2ccc(Cl)cn12)P(=O)(O)O 1772621437 TWKDHDUERSLJNO-MRVPVSSYSA-N 304.626 1.161 0 1 DDAF C[C@H]1CN(c2c3c(nc4ncnn24)C[C@H](C)CC3)C[C@H](C)O1 13116581 JGXWJZGRCQFLOC-WOPDTQHZSA-N 301.394 1.863 0 3 DDAF COc1ccc(Oc2nc(OC)cc(OC)n2)c(C(=O)O)c1 103188629 XECAUWWADRSHSN-UHFFFAOYSA-N 306.274 1.993 0 1 DDAF CC(C)C[C@@H](N/C=C1/N=C(c2ccccc2)OC1=O)C(=O)O 34172179 RFHVGCISGWNPBV-AUWXEVLLSA-N 302.330 1.920 0 1 DDAF NCCn1cc(S(=O)(=O)c2cccc(F)c2)c2ncccc21 45317518 YZDYWZFCJUPQRQ-UHFFFAOYSA-N 319.361 1.967 0 1 DDAF Cn1cc(-c2c[nH]c3ncnc(N4CCSCC4)c23)cn1 224881566 PVMURCNOAKOEIY-UHFFFAOYSA-N 300.391 1.912 0 1 DDAF C[C@@]1(O)CC(=O)c2c(Cc3cc(=O)cc(O)o3)cc(O)cc2O1 137435437 NBWYLFMRUFGOFP-INIZCTEOSA-N 318.281 1.316 0 1 DDAF COc1cc(O)c2c(=O)cc([C@]3(O)CC[C@H](O)CC3)oc2c1 238750928 IBXBPULMGGORCL-QLKSEXHHSA-N 306.314 1.630 0 1 DDAF CN1CCN(Cc2ccc(-c3nc(=O)c4c([nH]3)CCC4)cc2)CC1 621476144 UBTQYOIPBMSODV-UHFFFAOYSA-N 324.428 1.673 0 1 DDAF COC[C@@H]1O[C@H](Sc2ccccc2)[C@H](O)[C@@H](OC)[C@H]1OC 299814208 NCPMWJTYPRHYFB-XPABHHOTSA-N 314.403 1.541 0 1 DDAF CN1C[C@H](C(=O)n2ncc3ccc(Cl)cc3c2=O)CC1=O 587654697 NHPVYCJKMURVFM-SECBINFHSA-N 305.721 1.168 0 1 DDAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cnnc(O)c2[nH]1 587175994 ZEVKKKVXJMURIX-SNVBAGLBSA-N 312.308 1.921 0 1 DDAF Cc1ccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1 587204301 OYSAVLDHTWRVQL-ZDUSSCGKSA-N 302.378 1.950 0 1 DDAF CCS(=O)(=O)NCCCc1nc2cc(OC)c(C)cc2[nH]1 586943520 CBLIGPDRFBQJFL-UHFFFAOYSA-N 311.407 1.752 0 1 DDAF COc1ccc2nc(CCNC(=O)Cc3ccccc3)[nH]c2n1 587229014 XZAWGDAJNMHKLX-UHFFFAOYSA-N 310.357 1.868 0 1 DDAF NC(=O)c1cccc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c12 587152135 YVNPXIIKAWGEBA-LBPRGKRZSA-N 302.284 1.988 0 1 DDAF CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)C2CC2)C1 1772616664 FEWYOEFWRYEMQU-AOOOYVTPSA-N 321.406 1.007 0 1 DDAF CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@H]1c1ccc(O)c(OC)c1 169700209 AOJGRTYTGKIPGK-OLZOCXBDSA-N 306.318 1.805 0 1 DDAF O=C(OCc1cn(Cc2ccc(F)cc2)nn1)N1CCOCC1 203463056 NOYHGTZPTUKFFA-UHFFFAOYSA-N 320.324 1.434 0 3 DDAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC4CNC4)ncc23)ccn1 205445987 YBSOVMQZTZBNJB-UHFFFAOYSA-N 323.360 1.422 0 1 DDAF COc1ccccc1NC(=O)CCc1cccc2c1B(O)OC2 1857546098 IDBWDRKMZUJUKN-UHFFFAOYSA-N 311.146 1.484 0 1 DDAF COc1ccc(-c2cc(C)cc(C(=O)Nc3nnn[nH]3)n2)cc1 29319509 ZKTMYWJUMURVNS-UHFFFAOYSA-N 310.317 1.831 0 1 DDAF Cc1cc2c(cc1C)[n+]([O-])c(C(=O)NC(C)(C)C)c(C)[n+]2[O-] 1663186 NXESKJTUWQAUNF-UHFFFAOYSA-N 303.362 1.560 0 1 DDAF COC(=O)c1c(C(C)(C)C)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] 28104877 QOYJZZXANLQFAL-UHFFFAOYSA-N 310.737 1.844 0 1 DDAF N=C(N)NCCCNC(=O)c1cc2c3ccccc3nc-2c[nH]1 100872426 HATPJDGGSOJWHD-UHFFFAOYSA-N 310.361 1.271 0 1 DDAF O=C(/N=c1\nc(O)nc2nc(-c3ccco3)[nH]n12)c1ccccc1 73298693 HZRPPZVAFJLQIQ-UHFFFAOYSA-N 322.284 1.159 0 1 DDAF COc1cc2c(cc1O)[C@@H]1[C@H](OC2=O)[C@H](O)C=C2CCN(C)[C@@H]21 14454830 QOGSPMDZSUNSAJ-SYAUCNOPSA-N 317.341 1.028 0 1 DDAF biogenic NCCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21 45258563 QTAPHGYMJJMLDH-UHFFFAOYSA-N 319.361 1.967 0 1 DDAF CC[C@H](C)c1nc2nc(N3CCC[C@H](O)C3)ccc2[nH]c1=O 82231315 DWCVHGKJANDNFW-QWRGUYRKSA-N 302.378 1.793 0 1 DDAF CN(C(=O)N1CCCC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 143065651 VMRCJKOJLCYCLD-GFCCVEGCSA-N 314.393 1.684 0 1 DDAF CCO[C@]1(C)CC2=C([C@@H](O)OC2=O)[C@H](O)[C@H]2CC(C)(C)C[C@H]21 238769261 SIAZGPIXCCBVST-RRPSGLLQSA-N 310.390 1.770 0 1 DDAF CC(=O)N1CCCn2nc(C[S@](=O)c3ccccc3)cc21 473148698 HCHSPNPEJQQEFP-NRFANRHFSA-N 303.387 1.948 0 1 DDAF CCOC(=O)CC[C@H](C(C)=O)c1ccc2c(O)nc(O)nc2n1 587560050 VHGZDMSXXOPFOP-SECBINFHSA-N 319.317 1.452 0 1 DDAF Oc1nc(O)c2nc(-c3cccc(OCC(F)F)n3)[nH]c2n1 587122736 GPOFPUGNACEXNH-UHFFFAOYSA-N 309.232 1.470 0 1 DDAF CNC(=O)[C@@H]1C[C@H]1c1nc2c(F)cnc(Br)c2[nH]1 587236776 ZJQLIVGUPPJPAS-RFZPGFLSSA-N 313.130 1.709 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC[C@@H]1C2 13589963 GWLSBOAPLUTXAW-RNCFNFMXSA-N 309.797 1.755 0 1 DDAF COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O 13683163 CETPVHGKBOTXDY-UHFFFAOYSA-N 324.292 1.400 0 1 DDAF COCCN=c1[nH]c(=Nc2ccc(C)cn2)c2ccccc2[nH]1 1857754673 CPMBHGMFGUYJLC-UHFFFAOYSA-N 309.373 1.979 0 1 DDAF O=C1NC[C@@H]2O[C@H](Cc3cc(-c4ccccn4)on3)CC[C@H]2O1 2356369310 QIBGHFLXQLZAQT-LNSITVRQSA-N 315.329 1.935 0 1 DDAF CC1CCN(C(=O)COc2cccc3c2CCN(C)C3=O)CC1 2716242 VIEQWEWMJRATMC-UHFFFAOYSA-N 316.401 1.952 0 3 DDAF C[C@]1(C(=O)N[C@@H]2CCCC[C@@H]2O)CON=C1c1ccccc1 4050132 WFGGPMZFYNMJMC-KEYYUXOJSA-N 302.374 1.847 0 1 DDAF COc1ccc2c3c1O[C@H]1[C@@H](F)C=C[C@@]4(O)[C@H](C2)NCC[C@@]314 6010234 TZHVOBGLYHLKNY-OGUSLDPUSA-N 303.333 1.251 0 1 DDAF OC[C@@H]1[C@H]2c3ccccc3O[C@@]1(CO)N=C1SCCCN12 100264191 HXYSEYKRFCMBNS-UXIGCNINSA-N 306.387 1.226 0 1 DDAF CC[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C 114419254 PPVUWIPMTWCPPI-LLVKDONJSA-N 318.352 1.597 0 1 DDAF Nc1nc(Nc2cccnc2)nn1C(=O)c1c(F)cccc1F 64549272 OAKPDANQZXYWES-UHFFFAOYSA-N 316.271 1.966 0 1 DDAF N[C@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 26153988 JMTRETSMUZMYSV-JTQLQIEISA-N 313.357 1.572 0 1 DDAF CN(C)CCNC1=Nc2ccccc2C(=S)N2CSC[C@@H]12 33493183 MXJYUEKPJBHDJO-ZDUSSCGKSA-N 320.487 1.932 0 1 DDAF CC(=O)O[C@@H](/C=C1/C=CC(=O)O1)COC(=O)c1ccccc1O 1911584666 GCPYGUDMVVGEMD-KGTBHZDVSA-N 318.281 1.478 0 1 DDAF C[C@@]1(O)CC(=O)c2c(O)cccc2[C@H]1c1cc(=O)cc(O)o1 13367745 OHJITSCWRWRLEJ-JKSUJKDBSA-N 302.282 1.520 0 1 DDAF biogenic CCN1CCN(c2ncc(C)c(N[C@H]3CCSC3=O)n2)CC1 82212828 XJQUBSAWMCHBFU-LBPRGKRZSA-N 321.450 1.371 0 1 DDAF CC1(C)C=C(C(=O)N[C@@H](C(N)=O)c2ccccc2)C(C)(C)N1 40466194 XQYSKKFIGOKZRM-CYBMUJFWSA-N 301.390 1.416 0 1 DDAF COc1cc(O)c2c(c1)O[C@H](c1cc(O)ccc1O)[C@H](O)C2 238743831 ANTRDHUEKKGVHT-GDBMZVCRSA-N 304.298 1.849 0 1 DDAF O=C1NCCOCc2cn(nn2)CCC[C@@H]1Cc1ccccc1 95664056 WODPNAZQVQWVNT-OAHLLOKOSA-N 314.389 1.564 0 1 DDAF C[C@@H]1CCCN1[C@@H]1CS(=O)(=O)N[C@H]1COCc1ccccc1 96021049 KARHUOHZBUGKFG-VNQPRFMTSA-N 324.446 1.358 0 3 DDAF COc1cc(OC)cc(C(=O)OCCN2CCCNCC2)c1 95755699 VALKTCNYKBIXBF-UHFFFAOYSA-N 308.378 1.156 0 1 DDAF COc1ccc2c(c1)CN1C(=O)N(CC(C)C)S(=O)(=O)C[C@H]21 96020203 YABCIBZJDRCPOI-CQSZACIVSA-N 324.402 1.973 0 3 DDAF O[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]1[C@@H]6[C@H]4N2Cc1ccc2c(c1)OCO2 254085964 AVNYJOIRGGOFFW-DXJJXZEHSA-N 309.365 1.676 0 1 DDAF Cc1cnc(C(=O)N2C[C@H]3CN(Cc4cccnc4)C[C@@H]3C2)cn1 299841850 AIEAVWXDWXMAIA-HZPDHXFCSA-N 323.400 1.384 0 1 DDAF COC(=O)CC[C@H](N)c1nc2cc(Br)ncc2[nH]1 587258728 RIGQTYPOXAWAHB-LURJTMIESA-N 313.155 1.673 0 1 DDAF COc1cc2nc([C@@H](N)CCCNC(N)=O)[nH]c2cc1OC 587260211 SZRIAZXBIGRQSZ-QMMMGPOBSA-N 307.354 1.028 0 1 DDAF COc1nccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c12 587141312 OVQSYPXEVZXDPR-UHFFFAOYSA-N 322.321 1.420 0 1 DDAF COc1cncc(N)c1-c1nc2cc(-n3cnnn3)ccc2[nH]1 587253696 GSKCUWZHMNXKBW-UHFFFAOYSA-N 308.305 1.191 0 1 DDAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cnncc2[nH]1 587230182 FXAODIULSIHIGS-QWRGUYRKSA-N 303.366 1.389 0 1 DDAF CN1CCc2c(Br)cccc2[C@@]1(CO)C(=O)O 963290065 SOFDWVLTIZHEJP-LBPRGKRZSA-N 300.152 1.209 0 1 DDAF COc1ccccc1[C@]1(CN)NCCc2c1c(C(C)C)nn2C 962921317 SQWJASUTRMEFLM-SFHVURJKSA-N 314.433 1.900 0 1 DDAF OC[C@@H]1O[C@H](n2cnc3c(NC4CCCC4)ccnc32)C[C@@H]1O 26509246 UWZXMAXGONMFMT-IHRRRGAJSA-N 318.377 1.427 0 1 DDAF CS(=O)(=O)c1ccc(C2=C(c3cccnc3)C(=O)OC2)cc1 29478978 BPJSCCVQEPCKGQ-UHFFFAOYSA-N 315.350 1.953 0 1 DDAF N=C(N)NCc1cc(CNC(=N)N)cc(OC2CCCCC2)c1 27086999 VIUBOPUFZPTQKE-UHFFFAOYSA-N 318.425 1.364 0 1 DDAF CCC1=C(C)[C@H](C(=O)n2nc(C)cc2C)[C@@](N)(C(=O)O)S1 40405467 RSGJICOLPNNPGD-RISCZKNCSA-N 309.391 1.927 0 1 DDAF COc1cc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cc1Cl 587971210 WEQZVPXDHKUNEL-ILWJIGKKSA-N 310.693 1.724 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccnc(O)c2[nH]1 587232102 TZEFXZYBQWBDMN-GHMZBOCLSA-N 318.377 1.700 0 1 DDAF CN[C@H](c1cccnc1)c1nc2ccc(-n3cnnn3)cc2[nH]1 587224198 GHCOZYUYAYOISJ-CQSZACIVSA-N 306.333 1.242 0 1 DDAF COc1cc2c3c(c1)O[C@]1(C[C@H]4CNC(=O)C[C@H]4C1)[C@@H](C2)C3=O 587439734 MURANGJEXAOUSB-WVPLEHFKSA-N 313.353 1.728 0 1 DDAF CN1CCC[C@H]1[C@@H]1CCCc2cc3c(O)nc(O)nc3nc21 587558768 SREARLULCMWXJN-JQWIXIFHSA-N 300.362 1.950 0 1 DDAF CN(C)CCCn1c(N)nc2ccc3c(c21)C[C@@H](CN(C)C)O3 13675186 PFHMRNGLRJXGSW-LBPRGKRZSA-N 317.437 1.435 0 1 DDAF in-vitro CCOC(=O)Cc1nc2nc(N3CCC[C@H]3C)ccc2[nH]c1=O 19134841 BSGCXBCGCOHRNT-SNVBAGLBSA-N 316.361 1.412 0 1 DDAF C/C=C/C(C)=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 164692402 ATUBIBZJAGAIBW-UIBPWLIMSA-N 307.390 1.908 0 3 DDAF Cc1cn(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1 1857591856 XVQONQLZKJGPGZ-GFCCVEGCSA-N 313.336 1.605 0 1 DDAF COC(=O)c1cccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3C=C[C@H]2O3)c1 28108671 VVTPMAWXBQQILM-YVECIDJPSA-N 317.297 1.066 0 1 DDAF COc1ccc(-c2nc3c(C)nn(C)c3c(=O)[nH]2)cc1OC 28015895 CGOCMVVLJPYLMB-UHFFFAOYSA-N 300.318 1.649 0 1 DDAF O=C(CCCCCNc1c(O)c(=O)c1=O)Nc1ccccc1 101059530 DDGPODSWANEBNF-UHFFFAOYSA-N 302.330 1.599 0 1 DDAF CCn1nccc1NC(=O)Cn1cc(C)c(-c2ccnn2C)n1 20118193 DRZICUPHZMUZMC-UHFFFAOYSA-N 313.365 1.447 0 1 DDAF COC(=O)C=C(OC)c1c(C(=O)OC)nc2occc2c1OC 2356607949 XJZTWYOCNSSOKU-UHFFFAOYSA-N 321.285 1.783 0 1 DDAF COc1cc(O)c2c(c1)O[C@]1(C)[C@@H](O)[C@@H](C)C[C@H](O)[C@@H]1C2=O 28604282 PIJNYABFKNAKHE-YZKPXJPOSA-N 308.330 1.112 0 1 DDAF in-vitro CCCCn1nc(-c2ccc(C)o2)nc2c(=O)n(C)c(=O)nc1-2 43078781 MYWMFLCKMKZDSX-UHFFFAOYSA-N 315.333 1.205 0 1 DDAF COc1ccc(CCn2nnn[n+]2-c2ccc(C)c(C)c2)cc1 40575427 RLAOZEOMTYMORQ-UHFFFAOYSA-N 310.381 1.818 0 1 DDAF COC1=C[C@H]2CCN3Cc4cc5c(cc4[C@@H]([C@H]1O)[C@@H]23)OCO5 238738640 FKVRMQNEWFZVGO-XDJLZBEQSA-N 301.342 1.608 0 1 DDAF CN1CC[C@@H]2OC[C@H](C(=O)N(C)Cc3ccccn3)C[C@H]2C1 299843799 YJUTZWRNTNWLHS-LZWOXQAQSA-N 303.406 1.397 0 1 DDAF N[C@@]1(c2nc3c(F)cnc(Br)c3[nH]2)CCOC1 587248831 XLYREDRGHWNNCY-JTQLQIEISA-N 301.119 1.434 0 1 DDAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1cnnn1 587871780 CXIZBTOGUZJEOQ-UHFFFAOYSA-N 316.296 1.415 0 1 DDAF Cc1[nH]nc(O)c1[C@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963238777 WHEVQNZNDWKBPU-ZFWWWQNUSA-N 324.340 1.660 0 1 DDAF CC(C)[C@@H](NC[C@H](O)COc1ccccc1)C(=O)N1CCCC1 205127033 RFENKYREPXLEDW-DOTOQJQBSA-N 320.433 1.663 0 1 DDAF N[C@@H]1CCCN(Cc2[nH]nc3cnc(-c4cccnc4)cc23)C1 205251043 HQTAVSLBYILXNQ-CYBMUJFWSA-N 308.389 1.943 0 1 DDAF COC[C@@H](O)CN1CCC(=O)N(CC2CC2)Cc2ccccc21 205153283 QHLTWCHBLROLSE-INIZCTEOSA-N 318.417 1.643 0 1 DDAF NCCCCCCNC(=O)c1c(O)c2ccccc2oc1=O 2913502 UEUKMTGCAGBKEG-UHFFFAOYSA-N 304.346 1.748 0 1 DDAF COC(=O)CC[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O 28264391 BUQIHBAGMSTXKR-MFKMUULPSA-N 305.330 1.618 0 1 DDAF NCCCNc1ccc2c(c1)-n1c(nc3ccccc3c1=O)C2=O 28962549 XLNJJHQREIMSGT-UHFFFAOYSA-N 320.352 1.691 0 1 DDAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](O)C=C[C@]2(CO)[C@H]2CC(C)(C)[C@]12O 2356577449 FBCKZULQEBGDTA-FMXDXAHKSA-N 310.390 1.015 0 1 DDAF O=C1N[C@]2(Cc3ccccc3O2)C(=O)NC1=Cc1ccccc1O 2356706034 OMZTVPPJRIMQEW-SFHVURJKSA-N 322.320 1.311 0 1 DDAF CN1CCC(NC[C@@H]2COCc3nc4cccnc4n32)CC1 2356744278 RFOCFKONWBIJQP-CYBMUJFWSA-N 301.394 1.186 0 1 DDAF Cc1cc(CNC(=O)c2cc(-c3ccc(C)o3)nc(N)n2)no1 45349100 XLBMHRLYCRFBSP-UHFFFAOYSA-N 313.317 1.854 0 1 DDAF CN(CCCO)S(=O)(=O)CCC(C)(C)N(Cl)Cl 96933043 MZUTZNHNQPEAKA-UHFFFAOYSA-N 307.243 1.409 0 1 DDAF O=C(Cc1cccnc1)N1[C@H](CO)[C@H]2c3ccccc3NC[C@H]21 95894290 IALZKVNOGLHWAK-NUJGCVRESA-N 309.369 1.405 0 1 DDAF CNC[C@H]1Oc2ccc(NC(C)=O)cc2C(=O)N(C)C[C@@H]1C 95662896 SRASVBUJXPFNRS-ZUZCIYMTSA-N 305.378 1.334 0 1 DDAF Nc1nc2cc3c(cc2s1)CCN(Cc1ncon1)CC3 95582171 FYQHJBWTSJMLHO-UHFFFAOYSA-N 301.375 1.862 0 1 DDAF NS(=O)(=O)c1ccc(CCc2nc3ccnc(O)c3[nH]2)cc1 586930055 NNQUUKUOZFOPAP-UHFFFAOYSA-N 318.358 1.096 0 1 DDAF COC(=O)c1ccnc2nc(-c3cc(F)cnc3OC)[nH]c12 587175750 GRCUDKWVNGQYGS-UHFFFAOYSA-N 302.265 1.954 0 1 DDAF CC(=O)Nc1ccc(Cl)c(-c2nc3c[nH]c(=N)[nH]c-3n2)c1 587049239 FJHMGVNNJWHUTC-UHFFFAOYSA-N 302.725 1.996 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2cc(F)cc(Br)c2[nH]1 586893209 WSSVFJOLVMWPIW-ZCFIWIBFSA-N 317.114 1.843 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCCNS(C)(=O)=O)O2 587408081 DUDHMNHLJHWFTB-SNVBAGLBSA-N 312.391 1.240 0 1 DDAF CN(C)c1ncccc1-c1nc2c(S(N)(=O)=O)cccc2[nH]1 587196163 RHCXSGWFDHQAQB-UHFFFAOYSA-N 317.374 1.338 0 1 DDAF CC1(C)CN(c2cncc(N3CCC4(CCC(=O)N4)CC3)n2)C1 1772625824 WQHOOSNNHNVWQB-UHFFFAOYSA-N 315.421 1.572 0 1 DDAF CC(=O)O[C@H]1C[C@](C)(O)c2coc(C)c2[C@@H]2OC(=O)[C@@H](C)[C@H]12 100825889 KOUVNGDGNNAPQW-WRCIMFTFSA-N 308.330 1.981 0 1 DDAF endogenous,in-man Nc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1 29319627 LBEKHODQOXWEKA-UHFFFAOYSA-N 306.343 1.549 0 1 DDAF CN([C@@H]1c2cc(Cl)ccc2OC(C)(C)[C@@H]1O)S(C)(=O)=O 27213618 FYALKOBHQYRZLP-VXGBXAGGSA-N 319.810 1.804 0 1 DDAF CC(C)NC[C@@H](O)COc1ccc(CCn2cccn2)cc1 27556044 VZKNFKVROUYFNA-MRXNPFEDSA-N 303.406 1.864 0 1 DDAF COC(=O)c1cccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)c1 28098979 QQYOGYLHZFMAPH-VOAKCMCISA-N 319.313 1.290 0 1 DDAF O=C1c2c(O)cc(O)cc2O[C@H]2COc3c(O)cccc3[C@@]12O 13404471 TVQJMSRBMUCDHT-LRDDRELGSA-N 316.265 1.027 0 1 DDAF biogenic CN1CCC(OC[C@@H](O)CN2CCc3ccccc3C2)CC1 219742241 ZWSICPZTHSYFKJ-KRWDZBQOSA-N 304.434 1.516 0 1 DDAF O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2C[C@H]21)Oc1ccccc1 195412733 ROUFGCVCZAEZFE-NSIDCIDZSA-N 323.348 1.645 0 1 DDAF O=C(N[C@H]1CCN2CCC[C@H]1C2)n1c(=O)[nH]c2ccccc21 253635287 DKRKNZHSEYJCMQ-RYUDHWBXSA-N 300.362 1.372 0 1 DDAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cc(N)ncc2[nH]1 587041733 FVJAWRNHBPCGQN-SNVBAGLBSA-N 305.407 2.160 0 1 DDAF Oc1nc(O)c2ccc(-c3cnc4[nH]cnc(Cl)c3-4)nc2n1 587368823 PJXOYGAMNVIADE-UHFFFAOYSA-N 314.692 1.979 0 1 DDAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(N)ncc2[nH]1 587230494 HGEULBWTOPPZTP-MNOVXSKESA-N 317.393 1.577 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cnnc(O)c2[nH]1 587232328 WTDPVPHVCASBQT-VHSXEESVSA-N 319.365 1.095 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586891452 QNHQBHUAWRNFDQ-GSVOUGTGSA-N 324.646 1.355 0 1 DDAF NC(=O)NCCC[C@H](N)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587259750 MGMQADPAARTWJZ-LURJTMIESA-N 317.727 1.943 0 1 DDAF O=C1COc2cccnc2N1Cc1cn(Cc2ccccc2)nn1 1772636812 CMPGJVMLPZDKPC-UHFFFAOYSA-N 321.340 1.647 0 1 DDAF C[C@@H](Cc1cccc(N)c1)NC[C@@H](O)c1cc(O)cc(O)c1 1772621796 YSDUJIGQJOLYND-APPDUMDISA-N 302.374 1.934 0 1 DDAF COc1ccc(-n2nc3c4ccc(O)cc4[nH]cc-3c2=O)cn1 1772630381 XDEGBJYGIHYRKB-UHFFFAOYSA-N 308.297 1.928 0 1 DDAF COC(=O)/C(C)=C/[C@H](O)c1cc2ccc(O)c(OC)c2oc1=O 13337217 ZIDPPUOSVSTKAO-WMADIVHISA-N 320.297 1.660 0 1 DDAF O=C1c2c(cc3c(c2O)OCO3)O[C@@H](c2ccccc2)[C@@H]1O 14728420 WVADKXWSLHLDCL-CABCVRRESA-N 300.266 1.798 0 1 DDAF endogenous,in-man CNC[C@H](C)CNCCCCCCCNC[C@H](C)CNC 13650044 URYNURIXLTWTKM-CALCHBBNSA-N 300.535 1.827 0 1 DDAF CC(C)(C)NC1=NC(=O)NC(C(F)(F)F)(C(F)(F)F)N1 2482480 WWMMDSRDZNGVSI-UHFFFAOYSA-N 306.210 1.864 0 1 DDAF N=C(N)c1ccc(-c2cc(-c3cc(C(=N)N)ccn3)on2)cc1 103228047 YRJVWVFAIBLPML-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF Nc1c(C(=O)N2CCCCC2)sc2[nH]c(=O)c(C(=O)O)cc12 28902890 FIBIXOYTOHYXPJ-UHFFFAOYSA-N 321.358 1.496 0 1 DDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 100535118 ZPUCINDJVBIVPJ-ZQDZILKHSA-N 303.358 1.868 0 1 DDAF in-vitro NC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)C(=O)Nc1ccccc1 102916447 OMYKKPFHAQECTN-ZDUSSCGKSA-N 322.324 1.129 0 1 DDAF CCCNC(=O)[C@]1(C)CCN(C(=O)c2ccc3c(c2)CCO3)C1 61903022 YGXVYPYFXNPZED-GOSISDBHSA-N 316.401 2.000 0 3 DDAF CCN1CCN(C(=O)NCc2noc3ccc(C)cc23)CC1 21528023 NLALVXBFLISUBY-UHFFFAOYSA-N 302.378 1.983 0 1 DDAF Cc1noc(C)c1Cn1cc(N2C(=O)N(C)C(C)(C)C2=O)cn1 115733132 FCGIXMJINKKPAU-UHFFFAOYSA-N 317.349 1.713 0 1 DDAF CN1CC2(CCN(C[C@@H](O)c3ccccc3)CC2)OCC1=O 27993945 XDGQHPVKCXEORQ-OAHLLOKOSA-N 304.390 1.043 0 1 DDAF CN1CCN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CC1 34963058 ZPAHWVAWJGJPSL-UHFFFAOYSA-N 316.384 1.562 0 1 DDAF C[C@]1(O)CC[C@@H]([C@]2(C)Cc3c(O)ccc(C(=O)O)c3O2)C[C@H]1O 40567614 WNANUBLUDZXOIO-WKELDVRXSA-N 322.357 1.696 0 1 DDAF CC/C=C/C(C(=O)O)=C(/C)[C@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O 238779481 QSLNGRRENQSFEN-BZMYLSSVSA-N 311.334 1.117 0 1 DDAF COc1cc(O)c2c(=O)cc([C@]3(O)C=C[C@@H](O)C=C3)oc2c1 238731027 QGWPJKZWGKFVHY-IKCYDLRASA-N 302.282 1.182 0 1 DDAF C[C@@H]1COCn2nncc2CC[C@@H](Cc2ccccc2)C(=O)N1 95663025 YQNCRNVEJYAALV-HIFRSBDPSA-N 314.389 1.562 0 1 DDAF O=P(O)(O)C(Nc1cccc2ccccc12)P(=O)(O)O 96286200 MDQNHUVXMAEAFD-UHFFFAOYSA-N 317.174 1.891 0 1 DDAF COc1ccc2c3c1O[C@@H]1[C@H](F)C=C[C@@]4(O)[C@@H](C2)NCC[C@]314 254201127 TZHVOBGLYHLKNY-HJKRXKPESA-N 303.333 1.251 0 1 DDAF N[C@@H](CP(=O)(O)O)c1nc2cc(Cl)c(F)c(F)c2[nH]1 586921978 GZVJQSFTQWLHEL-BYPYZUCNSA-N 311.612 1.672 0 1 DDAF COc1cc2c3c(c1)O[C@](Cn1cncn1)(C1CC1)[C@@H](C2)C3=O 587431328 JULHTICWLIVXAM-SUMWQHHRSA-N 311.341 1.883 0 1 DDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(OCCN(C)C)cc2[nH]1 587233827 AWFFIPDREXLPCS-NWDGAFQWSA-N 302.378 1.353 0 1 DDAF O=C(NCc1nc2cnnc(O)c2[nH]1)c1cc2c(s1)CCC2 587034224 DTAKZZOHJZSGHE-UHFFFAOYSA-N 315.358 1.539 0 1 DDAF C[N+]1(C)C[C@H](OC(=O)/C=C/c2ccc(O)cc2)C[C@@H]1C(=O)O 14448318 HNKOTLDGTXZWQX-ZIAGYGMSSA-O 306.338 1.251 0 1 DDAF biogenic COC(=O)C1=C(C(=O)OC)[C@@]23C[C@@H]4CC[C@@]2(C(=O)[C@@H]1O3)C4(C)C 17216566 NEDQAWRPFLOHDN-PBMQTCLYSA-N 320.341 1.176 0 1 DDAF Cc1nc(=O)[nH]c([C@@H](O)c2ccco2)c1C(=O)OC1CCCC1 169719587 LYDJNNWNCFFOJV-AWEZNQCLSA-N 318.329 1.852 0 1 DDAF O=c1n(CCCCNCCc2ccccn2)c(O)c2n1CCC2 169725405 CTEYUMIIDZEOMM-UHFFFAOYSA-N 316.405 1.309 0 1 DDAF Cc1nnc(-c2cccc(-c3nc(S(C)(=O)=O)n[nH]3)c2)o1 1857752539 DJMQXOGGNOVKAZ-UHFFFAOYSA-N 305.319 1.234 0 1 DDAF O[C@@H]1CC[C@@](O)(n2c(-c3ccccc3)nc3ncncc32)OC1 1857571489 HDBIWXPAOQWNSG-WBMJQRKESA-N 312.329 1.267 0 1 DDAF CCCN1CCC(c2nc3cncc4c3n2CCNC4=O)CC1 1857618486 MCTAAJCXDYTRHC-UHFFFAOYSA-N 313.405 1.764 0 1 DDAF O=C1CCC(=O)N1c1cnc(Cl)[nH]c1=Nc1ccccc1 1857755896 CSKWBYYKKMVLPH-UHFFFAOYSA-N 302.721 1.949 0 1 DDAF Cc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 102233090 PPTKWQWSQNHWCY-UHFFFAOYSA-N 323.352 1.653 0 1 DDAF Cn1c(=O)[nH]c2c(cnn2-c2ccccc2Br)c1=N 100853209 HPMPNMLJAPCDFZ-UHFFFAOYSA-N 320.150 1.294 0 1 DDAF NC(=O)c1cccc2c(N[C@H](C(=O)O)c3ccccc3)ncnc12 114346579 QDBRQQRJXNTUQB-ZDUSSCGKSA-N 322.324 1.967 0 1 DDAF COC(=O)Cc1cc(O)n2nc(NCc3cccs3)nc2n1 21178500 QLIHKSYJAHDGJF-UHFFFAOYSA-N 319.346 1.219 0 1 DDAF c1ccc2c(c1)C[C@@H](CNCCCNC1=NCCCN1)CO2 26579483 MFIBUSVOFFHBJJ-AWEZNQCLSA-N 302.422 1.156 0 1 DDAF CC1=CCC[C@](C)(O)[C@H](C)OC(=O)C=C[C@@](C)(O)C=C[C@@H]1O 2356820657 FNBLYHJEMUSVQV-OTRWWLKZSA-N 310.390 1.634 0 1 DDAF CC[C@@H](C)[C@@H](CO)NCCCn1cnc2c(OC)ncnc21 61922629 QURHZTGYVRXRRI-VXGBXAGGSA-N 307.398 1.222 0 3 DDAF NCCn1cc(S(=O)(=O)c2ccc(F)cc2)c2cccnc21 45323198 COBUBWRKUSJNCX-UHFFFAOYSA-N 319.361 1.967 0 1 DDAF CN(C)S(=O)(=O)c1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1 586895843 AEQSWUBYMNBMDL-PHIMTYICSA-N 323.418 1.832 0 1 DDAF CS(=O)(=O)c1cccc(-c2nc3ccc(C(=N)N)cc3[nH]2)c1 586924846 BIJKJMKYNNXLIJ-UHFFFAOYSA-N 314.370 1.917 0 1 DDAF N=C(N)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586966217 BEXQNHDXBBGHBF-UHFFFAOYSA-N 316.346 1.340 0 1 DDAF COc1ccc2c(c1)CC[C@@](N)(c1nc3c(O)ncnc3[nH]1)C2 587246050 CSZDJVDIGJXWQG-INIZCTEOSA-N 311.345 1.410 0 1 DDAF CNS(=O)(=O)c1ccc(CCc2nc3cncnc3[nH]2)cc1 586946292 JDFDICWFWCZOBI-UHFFFAOYSA-N 317.374 1.046 0 1 DDAF CN(C)S(=O)(=O)c1ccc2nc(CC3CC(N)C3)[nH]c2c1 587255158 GGJQBIYFNFFXNN-UHFFFAOYSA-N 308.407 1.093 0 1 DDAF O=P(O)(O)C(c1ccc2cc(O)ccc2c1)P(=O)(O)O 1857538293 KBQHMDQNDJAVLF-UHFFFAOYSA-N 318.158 1.899 0 1 DDAF CC[P@](=O)(O)[C@@](F)(Cc1cnc2ccccn12)C(=O)O 1772571880 BCUNMXXOUSIWNQ-LBPRGKRZSA-N 300.226 1.918 0 1 DDAF COCCNC(=O)Nc1cc2[nH]nc(N3CCCC3)c2cn1 1772636737 XJIFRSFHCKEYEA-UHFFFAOYSA-N 304.354 1.326 0 1 DDAF Cc1cc(Br)cc(C(=O)C[C@@H](N)C(=O)O)c1N 1772621410 QESPSHKFFYHLAP-MRVPVSSYSA-N 301.140 1.324 0 1 DDAF O=C(Cn1cc2c(n1)CCCC2)NCCCN1CCCCC1 5147499 QLCFGDUPSIOXKL-UHFFFAOYSA-N 304.438 1.754 0 1 DDAF NC(=O)c1cn(CCO)c2cc(-c3ccncc3)ccc2c1=O 5933695 PFECEEGHCOAGNU-UHFFFAOYSA-N 309.325 1.155 0 1 DDAF CCOC(=O)C[C@@H]1SC2=NCCN2[C@]1(O)c1ccccc1 169328213 MUKVNFLZZMPTEV-WFASDCNBSA-N 306.387 1.572 0 1 DDAF CC(C)N1CCC(c2nc3cncc4c3n2CCNC4=O)CC1 1857563223 LFYSIXXPLUUHSO-UHFFFAOYSA-N 313.405 1.763 0 1 DDAF CCCS(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1 220767 IIHITXVSFXELDJ-ZDUSSCGKSA-N 316.467 1.887 0 3 DDAF COc1ccc(-n2c(=O)cc(N3CCCCCC3)[nH]c2=O)cc1 252518 DNQVFBWEAUPRRX-UHFFFAOYSA-N 315.373 1.915 0 3 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]2[C@H]1C 2356402403 GIBGTMIKVMTTHM-VOZRDQBNSA-N 324.373 1.297 0 1 DDAF CCN1CC(C)(C)OC(=O)[C@@H]1CC(=O)NCCc1ccccc1 117774645 MMNHUSYGJCBULD-HNNXBMFYSA-N 318.417 1.761 0 1 DDAF N[C@H]1CC[C@H](NS(=O)(=O)c2cccc3cnccc23)CC1 100391242 JZGCBTDEMIOALC-BETUJISGSA-N 305.403 1.783 0 1 DDAF O=C1N[C@](O)(c2cccc(Br)c2)c2ccncc21 64426891 XHRGHNWYJDQWGR-ZDUSSCGKSA-N 305.131 1.781 0 1 DDAF CC=C(C)C(=O)OC[C@](O)(COC(C)=O)c1ccc(C)cc1O 2356521898 QFYNDCRFXVUINR-QGZVFWFLSA-N 322.357 1.961 0 1 DDAF O=C(O[C@@H]1COc2cc(O)cc(O)c2C1)c1ccc(O)cc1O 26674666 BMYNAWPLIIUWAV-JTQLQIEISA-N 318.281 1.670 0 1 DDAF CCCn1ccnc1CN1CCC[C@](O)(CN2CCCC2)C1 77354374 LJFORTUBULBLFZ-KRWDZBQOSA-N 306.454 1.716 0 1 DDAF C[C@@]1(O)CC(=O)c2c(O)cccc2[C@@H]1c1cc(=O)cc(O)o1 13367740 OHJITSCWRWRLEJ-HZPDHXFCSA-N 302.282 1.520 0 1 DDAF biogenic Cc1cnc(N2CCC[C@H](C(N)=O)C2)nc1N[C@H](C)C(C)C 82203271 WAMCVGKMRGOYQL-OLZOCXBDSA-N 305.426 1.943 0 1 DDAF O=C(NCCS(=O)(=O)c1ccccn1)c1ccc(Cl)cc1 45367558 LTQDCRMWPLCXPI-UHFFFAOYSA-N 324.789 1.939 0 1 DDAF CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cs1 82069116 KBANDDMAGJZWNR-NSHDSACASA-N 303.387 1.532 0 1 DDAF O=C(O)c1cc2ccccc2cc1O[C@H]1CN[C@H](C(=O)O)C1 223803222 DHPQJRYFIYLEEK-YPMHNXCESA-N 301.298 1.732 0 1 DDAF C[C@]12C=C[C@@H]([C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)[C@@](C)(O)C2=O 263590551 VBQRHVGJRWOHMT-SOFCKIBDSA-N 311.337 1.318 0 3 DDAF COC(=O)c1c(C(F)(F)F)[n+](=O)c2ccc(OC)cc2n1O 377845652 GZQVLWADPFLPOV-UHFFFAOYSA-N 319.215 1.607 0 1 DDAF CCn1c(=O)c(F)cn(Cc2nc3ccccc3n2CC)c1=O 653822873 ZPTFBBGBTFSTCM-UHFFFAOYSA-N 316.336 1.587 0 1 DDAF CCCc1c(O)ccc2c1O[C@H](CNS(C)(=O)=O)CC2=O 587489352 UTHIEUPZHGFHBS-VIFPVBQESA-N 313.375 1.228 0 1 DDAF Nc1cnc(-c2nc3cc(CN4CCOCC4)ccc3[nH]2)nc1 587252646 GZUMDUODLICTBB-UHFFFAOYSA-N 310.361 1.434 0 1 DDAF CS(=O)(=O)/C=C/c1nc2cncc(Br)c2[nH]1 586923802 WFJVSXGKVJTYHE-NSCUHMNNSA-N 302.153 1.736 0 1 DDAF CN(C)[C@H](c1ccc(F)cc1)c1nc2c(O)nc(N)nc2[nH]1 587164534 VOXUQDZDYRLELX-SNVBAGLBSA-N 302.313 1.431 0 1 DDAF CC(C)(C)OC(=O)N[C@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587552796 CPKRQJBSOUIVEB-QMMMGPOBSA-N 318.333 1.428 0 1 DDAF Cn1cc(C(=O)C[C@@]2(C)NCCc3c(C(=O)O)cccc32)cn1 963120948 IDTMTPJVROFFCB-QGZVFWFLSA-N 313.357 1.752 0 1 DDAF COC(=O)[C@@H](C(C)=O)[C@@]1(C)NCCc2c(C(=O)O)cccc21 963119424 DYAWHEILTIKPLB-CJNGLKHVSA-N 305.330 1.124 0 1 DDAF c1nc(NC2=NC[C@@]3(CN4CCC3CC4)O2)c2ccsc2n1 1772589153 JULJTYPKAJMMAE-HNNXBMFYSA-N 315.402 1.954 0 1 DDAF C[C@@H](O)[C@H]1CNC(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2 13662209 WGCPBGJLHPGXFM-AUUDPHHASA-N 320.433 1.301 0 3 DDAF N=c1[nH]cc(N2CCN(c3ccc(Cl)cc3)CC2)c(=N)[nH]1 1857558346 WIVLWIBQXXJWKL-UHFFFAOYSA-N 304.785 1.282 0 1 DDAF COc1ccc2cc([C@H](C)C(=O)NN3C(=O)C=CC3=O)ccc2c1 1857654935 ANQREWKDRHPVLP-NSHDSACASA-N 324.336 1.908 0 1 DDAF NC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 3264093 FIQQIPHKDSOREA-GMSGAONNSA-N 318.160 1.446 0 3 DDAF CCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2 6839819 MVCNBPKVWZYEFA-UHFFFAOYSA-N 305.359 1.124 0 1 DDAF Cc1ccc2nc(NCCN3CCOCC3)c3nncn3c2c1 20356890 DFDGXZDTSRGEDQ-UHFFFAOYSA-N 312.377 1.330 0 1 DDAF O[C@@H]1[C@H](NCC2CCCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1 2356486887 IBHCEEWFAYBZAY-QCODTGAPSA-N 307.394 1.079 0 1 DDAF CC(C)=CC(=O)N=c1ccn([C@@H]2CC[C@@H](O)[C@H](C)O2)c(O)n1 2356716274 IHFHNBHVDHHAQP-WDMOLILDSA-N 307.350 1.041 0 1 DDAF C[C@@H](O)[C@H]1C(=O)N2S/C(=C\C(=O)OC(C)(C)C)S[C@H]12 26383355 DLENFYKPEDPEMB-AHKMNTGRSA-N 303.405 1.730 0 1 DDAF COc1ccc2c(c1)CCN1C=c3c(OC)c(OC)ccc3=C[C@H]21 2356838529 MATQUWZLICFRIM-GOSISDBHSA-N 323.392 1.844 0 1 DDAF NC[C@H](O)CNc1nc2ccccc2n2nc(-c3ccco3)nc12 29124138 GSTBDAGLBQFPGP-JTQLQIEISA-N 324.344 1.269 0 1 DDAF C[C@H](Cc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 27734398 ZIILPGVUXDQSAL-PXAZEXFGSA-N 314.385 1.745 0 1 DDAF CCOC(=O)[C@@H](Oc1ccc2c(c1)B(O)OC2)c1ccccc1 195357551 CAVNGPSCESOFAU-INIZCTEOSA-N 312.130 1.588 0 1 DDAF O=C(c1cscn1)N1CC[C@H]2[C@@H]1CCN2C1CCOCC1 299842436 GFYIEGXOYGZFEO-KBPBESRZSA-N 307.419 1.611 0 1 DDAF C[C@@]1([C@H](OC(=O)c2ccc(F)c3ccccc23)C(N)=O)CO1 473114102 LYVDVAYYWVHEKM-CJNGLKHVSA-N 303.289 1.779 0 1 DDAF N[C@@]1(c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CCOC1 587248946 ZYPPXCBTGVWVHS-VIFPVBQESA-N 307.663 1.551 0 1 DDAF CCOC(=O)[C@@H]1CCCCc2cc3c(O)nc(O)nc3nc21 587558620 AZQUOCVBWGNIOX-SECBINFHSA-N 303.318 1.809 0 1 DDAF C[C@H](F)[C@@H](N)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587121932 AOOUXSIGDDIYEB-OIBJUYFYSA-N 300.359 1.171 0 1 DDAF CN(C)CCOc1ccc2nc(C3(O)CCOCC3)[nH]c2c1 586913852 QVQGIHAWUWNYDY-UHFFFAOYSA-N 305.378 1.501 0 1 DDAF COc1cc2c3c(c1)O[C@@H](c1c(Cl)nc(N)n1C)[C@@H](C2)C3=O 587423085 UAPJQINQYFUJKA-ISVAXAHUSA-N 319.748 2.153 0 1 DDAF CN1C(=O)Nc2c(Cl)cc(Cl)cc2[C@]12NC(=O)NC2=O 13456025 VLLXWDQISRVKCU-NSHDSACASA-N 315.116 1.463 0 1 DDAF CC(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)c(O)c1 13489770 ZHCRTHQCHIEALB-UHFFFAOYSA-N 303.318 1.900 0 1 DDAF OC/C=C1/CN2CC[C@]34c5ccccc5N[C@H]3[C@H](CO)[C@H]1C[C@H]24 14685675 TWZXGHUORNLMGZ-DYAJAIQSSA-N 312.413 1.354 0 1 DDAF CCNC(=O)Nc1ccc2ncc(Nc3cnccn3)nc2n1 165541568 PKTVDIKAWBOBHE-UHFFFAOYSA-N 310.321 1.700 0 1 DDAF C[C@@H](n1cnnn1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1 6494324 RTDOGVUHMQBPGT-ZWNOBZJWSA-N 319.756 1.067 0 1 DDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1 117610 NBHUVTYTBMCIDV-CRJCFHLZSA-N 310.353 1.822 0 1 DDAF COCCNC(=O)CCN1N=C(c2ccccc2)CCC1=O 4712701 JVDCDNGDFHYRBG-UHFFFAOYSA-N 303.362 1.166 0 3 DDAF CC(=O)N1[C@@H]([C@@H]2C(=O)NN=C2C)C[C@H](C)N1c1ccccc1 104677723 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C[C@@H](O)C(C)(C)n1cc([C@@H](O)[C@H](N)C(=O)O)c2ccccc21 98209581 KBGRLEDLMUJSBM-BIGNPOOSSA-N 306.362 1.203 0 1 DDAF in-vitro COc1ccc(OCCNc2cccn3c(=O)[nH]nc23)cc1 96907526 OQLRTUWKLQTHCB-UHFFFAOYSA-N 300.318 1.522 0 1 DDAF CCO[C@H]1CNC(=O)c2ncn(Cc3ccc(OC)cc3)c2N1 96917316 ACDRBCSZEDNYKS-ZDUSSCGKSA-N 316.361 1.458 0 1 DDAF C[C@H]1CN(Cc2ccoc2)C[C@]12CCN(CC(=O)N(C)C)C2=O 299842114 DGVIDACAVHHYHE-SUMWQHHRSA-N 319.405 1.038 0 1 DDAF c1ccc(CO[C@H]2C[C@H]3CN(c4ncccn4)CCN3C2)nc1 299841810 QAQXJSMKFSLVHY-HOTGVXAUSA-N 311.389 1.351 0 1 DDAF Cc1cc(Br)c2[nH]c([C@H](O)[C@H](O)C(=O)O)nc2c1 586884875 BAFDLWMQYXDYRA-BDAKNGLRSA-N 315.123 1.113 0 1 DDAF CON(C)C(=O)CC[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962906448 GETIUSKOMTWYHI-BLLLJJGKSA-N 324.352 1.440 0 1 DDAF C/C(Br)=C/CO[P@](=O)(O)OP(=O)(O)O 1857583745 CQYZXKOPSFLEQP-RQOWECAXSA-N 310.961 1.511 0 1 DDAF CC(=O)O[C@@H]1C[C@@](C)(O)C2=CCC(C)=C2[C@@H]2OC(=O)[C@@H](C)[C@H]12 13325506 ZPTLTKQKVWFFNY-VLFZHKPRSA-N 306.358 1.897 0 1 DDAF in-man 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CO[C@H]1O[C@@H]2CO[C@@]1(OCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]21 31871428 SBEWAOCFMZWMSQ-NMNMXBMNSA-N 322.357 1.821 0 1 DDAF CCOC(=O)[C@@H]1CC(C(=O)c2cc(OC)ccc2N)=NN1CC 40829653 WJNZPFQADWOQDT-AWEZNQCLSA-N 319.361 1.473 0 1 DDAF Cn1ncc2ncc(C(=O)Nc3nnc(C4CC4)s3)cc21 653851655 OTMIPIYCFYOFNE-UHFFFAOYSA-N 300.347 1.950 0 1 DDAF O=C1C[C@@H]([C@H]2NNC(=S)N2)Oc2c1ccc1c2CCCC1 587531215 GRIPYODAEBEGQA-GXTWGEPZSA-N 303.387 1.208 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CCN4CCO[C@H]1C4)[C@@H](C2)C3=O 587440180 ZTLFBJJANIVZIL-RVSPLBMKSA-N 301.342 1.286 0 1 DDAF N[C@@H](c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C1COC1 587255534 JWBRKQHAZCKPNO-SCSAIBSYSA-N 307.663 1.623 0 1 DDAF COc1ncnc(SC(=S)N2CCCC2)c1[N+](=O)[O-] 38476648 ATKNQJJRWNQSJV-UHFFFAOYSA-N 300.365 1.866 0 1 DDAF OCCN1CCN(c2nc3cccc(F)c3n3cccc23)CC1 13801539 IPIHDDGZNDWYGD-UHFFFAOYSA-N 314.364 1.741 0 1 DDAF N=C(N)Nc1ccc(C(=O)Nc2cccc(NC(=N)N)c2)cc1 1857566987 QRWXKXGXIQEGQB-UHFFFAOYSA-N 311.349 1.550 0 1 DDAF CC(=O)N[C@H](C(=O)NCc1ccccc1)N(N)c1ccccc1 26673900 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308.338 1.827 0 1 DDAF CCN(CC)c1ccc2cc(C(=O)OCCO)c(=O)oc2c1 146741871 VRQCVDAYJXEOEK-UHFFFAOYSA-N 305.330 1.788 0 1 DDAF COc1ccc2c(c1OC[C@H](O)CNC(C)C)CO[C@H](C)C2=O 96908423 WIEXRSIZJAVNKZ-VXGBXAGGSA-N 323.389 1.534 0 1 DDAF C[C@H](Oc1cc(=O)oc2ccccc12)C(=O)N1CCOCC1 95580159 QQUHEKDMKBLNRF-NSHDSACASA-N 303.314 1.419 0 1 DDAF CC(C)N1CCN(Cc2cccc3c2OCO3)C[C@H]1CCO 253986887 JZJABVVKKRBBFY-OAHLLOKOSA-N 306.406 1.692 0 3 DDAF C=CC(=O)OCCCNC(=O)Cc1ccc(F)c(F)c1F 621485998 YAORRZSHMQGYLD-UHFFFAOYSA-N 301.264 1.882 0 1 DDAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc2cccnn12 653779507 FHDQSLRVOLOIEZ-SMQZEQHBSA-N 312.373 1.399 0 1 DDAF Nc1ncccc1Cc1nc2nc(Br)c[nH]c-2n1 587253489 BEZOPGGTBGWULS-UHFFFAOYSA-N 305.139 1.635 0 1 DDAF COc1ncc(F)cc1-c1nc2c(S(N)(=O)=O)cccc2[nH]1 587175587 FPHWZJPTRUVPCH-UHFFFAOYSA-N 322.321 1.420 0 1 DDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2c(N)ccnc2[nH]1 586961803 LXJJMGNPRXUUPS-YFKPBYRVSA-N 303.351 1.471 0 1 DDAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2c(N)ncnc2[nH]1 586962262 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O=C(O)[C@](F)(Cc1cnc2cc(Cl)ccn12)P(=O)(O)O 1772577164 WHHPHSBSSHREPC-JTQLQIEISA-N 322.616 1.458 0 1 DDAF Cc1nn(CC(=O)N2CCCCC2)c(=O)c2cc3occc3n12 5149209 WJBRZTRVNHAJLE-UHFFFAOYSA-N 314.345 1.563 0 1 DDAF COC(=O)c1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12 13685476 MEMWSKYQWFYZFC-UHFFFAOYSA-N 312.281 1.584 0 1 DDAF N=C(N)NC(=O)c1cnn(-c2cccc3[nH]cnc23)c1C1CC1 166316032 WZRCEIARWFNFCQ-UHFFFAOYSA-N 309.333 1.249 0 1 DDAF NC(=O)c1ccc(Oc2ccc3c(c2)B(O)OC3)c(Cl)c1 205712522 ZVTPNPGLUJHHRL-UHFFFAOYSA-N 303.510 1.449 0 1 DDAF C[C@H](CCC[C@H]1C(=O)CC[C@H]1CC(=O)O)OS(=O)(=O)O 2356342087 IDUGRYTYJSUQEL-KXUCPTDWSA-N 308.352 1.435 0 1 DDAF CO[C@@H](c1ccc(C=O)n1CCc1ccc(O)cc1)[C@@H](O)CO 2356393160 BRXGBJMQZQFKJV-IRXDYDNUSA-N 319.357 1.290 0 1 DDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3c4ccccc4SC[C@@H]3[C@H]12 26279622 SIXUSMUACMXVFQ-DKRZYWPISA-N 317.366 1.426 0 1 DDAF NC[C@]1(N2CCOCC2)[C@@H]2CCC[C@]21CNc1ccccc1 105489090 BXXYPDNFTDDLKA-SQNIBIBYSA-N 301.434 1.928 0 1 DDAF CC=C(C)C(=O)NCCCCNCCCNC(=O)C(C)=CC 2356573115 AFLSJCLCMABYAD-UHFFFAOYSA-N 309.454 1.911 0 1 DDAF CC(=O)OCC1=C2[C@H](O)CC(C)=C=CCC(C)=C[C@H]2OC1=O 2356620512 VNZHIFPZRMAPQW-ZFJUWFQGSA-N 304.342 1.974 0 1 DDAF Cc1cc(=O)cc2c3c1C[C@]1(O)[C@H]4C[C@H](C)[C@@](CC2)(C(=O)O4)[C@@H]31 2356621768 PKYNSKWZQXVGLT-XZONLQQJSA-N 312.365 1.624 0 1 DDAF O=C(O)C(=O)CC(=O)c1nc2cncnc2n1Cc1ccccc1 34817255 XEVZWQVVAUYXJH-UHFFFAOYSA-N 324.296 1.101 0 1 DDAF Nc1nc(N)c2ccc(S(=O)(=O)c3ccccc3)cc2n1 70718925 MOXZJDAWEZXHAK-UHFFFAOYSA-N 300.343 1.627 0 1 DDAF CC1=N[C@@]2(O)c3ccccc3C(=O)[C@]2(O)[C@@H]1C(=O)OCC(C)C 136050561 CEGYPWRUHMHQFK-IAOVAPTHSA-N 317.341 1.049 0 1 DDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(F)c2[nH]1 586937526 GAKFOIJHNCCXDT-MRVPVSSYSA-N 323.353 1.475 0 1 DDAF O=C(Cc1nc2c(O)nc(O)nc2[nH]1)OCc1ccccc1 587782475 LORRQIZNWFPIJY-UHFFFAOYSA-N 300.274 1.050 0 1 DDAF CCOC(=O)[C@]1(/C=C/N(C)C)CC(=O)c2cc(C)cc(N)c2O1 587388197 XRHGLASUSNYUMG-LXXRFIIISA-N 318.373 1.920 0 1 DDAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc(F)cc2[nH]1 586923792 VXLIHJWGUWVXME-UHFFFAOYSA-N 308.338 1.551 0 1 DDAF Cc1c(O)ccc2c1[C@@]1(C[C@H](C(=O)O)C1(C)C)N[C@H](C(=O)O)C2 963556595 XNPOHVPQGYEGEB-VGTOOOLASA-N 319.357 1.626 0 1 DDAF CC(C)[C@@H]1COS(=O)(=O)N[C@H]1CC(=O)SC(C)(C)C 12472979 DZZXENANBDRHEM-UWVGGRQHSA-N 309.453 1.940 0 3 DDAF O=C(O)C1(N=c2nc(-c3ccncc3)[nH]c3cnccc23)CCC1 1857598716 SSJDFYPBHPQTFR-UHFFFAOYSA-N 321.340 1.928 0 1 DDAF COc1cc(O)cc2c1C(=O)[C@@H](O)[C@H](c1cc(O)cc(O)c1)O2 2356413091 NDNQCMSJAHWWDH-CVEARBPZSA-N 318.281 1.489 0 1 DDAF COc1ccc(CCN2CCC3(CC2)CNC(=O)CO3)cc1 27983564 RFWJAAVYOFJLBB-UHFFFAOYSA-N 304.390 1.219 0 1 DDAF NC(=O)C1CCN(c2c(Cl)cncc2-c2cn[nH]c2)CC1 118469445 PPENKFHOTKVJMP-UHFFFAOYSA-N 305.769 1.827 0 1 DDAF Fc1cc2c(N3CCNCC3)ccnc2nc1N1CCCC1 26995853 BFWAITGMNGCOKT-UHFFFAOYSA-N 301.369 1.779 0 1 DDAF CC[C@H]1[C@H](O)N2[C@H]3C[C@@]45C(=O)[C@@H]3[C@@H]1C[C@H]2[C@@H]4Nc1ccccc15 2356786895 SVXITNKILPXUAZ-KTCWAZSCSA-N 310.397 1.738 0 1 DDAF C[C@@]1(O)CC(=O)c2c(ccc3c2[C@H](O)c2cccc(O)c2C3=O)C1 2356808018 YJLOADGQCXRQCJ-MOPGFXCFSA-N 324.332 1.898 0 1 DDAF COc1ccc(CCn2ccnc2)cc1[C@H]1OC(=O)NC1=O 27875805 GDBYOFWRAXQWEK-CYBMUJFWSA-N 301.302 1.442 0 1 DDAF C[C@H](Cn1ccnc1)Cn1c(=O)[nH]c2ccc(Cl)cc2c1=O 26376835 WFMJPBMIEFPMEF-SNVBAGLBSA-N 318.764 1.876 0 1 DDAF Cn1ncc(NC(=O)Cn2ccc(-c3ccc(F)cc3)n2)n1 48428411 ZWKFLLNNRYGGIS-UHFFFAOYSA-N 300.297 1.456 0 1 DDAF COc1ccc2c(c1)[C@]13C[C@@H](OC)[C@H](O)C=C1CCN3CC2 85907883 IWHSXINBLNSAAY-KURKYZTESA-N 301.386 1.858 0 1 DDAF Cn1c(OC2CCNCC2)nc(-c2ccncc2F)cc1=O 146520843 ANCSFNWKOUDVFL-UHFFFAOYSA-N 304.325 1.112 0 1 DDAF CN1C=CN(CO[C@H]2CCCC[C@H]2S(C)(=O)=O)/C1=C\N=O 148139706 BVLLTCMJXRNRAB-KONFJKIVSA-N 315.395 1.600 0 1 DDAF O=C(Cc1cccnc1)N1[C@@H]2CNc3ccccc3[C@@H]2[C@@H]1CO 95894288 IALZKVNOGLHWAK-RYRKJORJSA-N 309.369 1.405 0 1 DDAF CCCc1c(Sc2ccccc2)n(OCCO)c(=O)[nH]c1=O 98083473 JUYMNMOOQZKAKW-UHFFFAOYSA-N 322.386 1.061 0 1 DDAF c1cncc(OC[C@@]23COC[C@@H]2CN(C2CCOCC2)C3)c1 299842072 CMTKQGDVKMPADY-WMLDXEAASA-N 304.390 1.588 0 1 DDAF CCC[C@@H](/C=C/CSC[C@H](NC(C)=O)C(=O)O)C(=O)O 472780191 YQPSXCCXWFQDBZ-LJRGRFNSSA-N 303.380 1.366 0 1 DDAF CCS(=O)(=O)c1ccc2nc([C@H](O)C(C)(C)CO)[nH]c2c1 586900330 FVZVGUARWXHMRV-LBPRGKRZSA-N 312.391 1.408 0 1 DDAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cncnc2[nH]1 587229670 AYPLCGKWLICURZ-MNOVXSKESA-N 303.366 1.389 0 1 DDAF CC[C@H]1CCCCN1C(=O)Cc1ccc2c(O)nc(O)nc2n1 587558489 SHONBCWOGFRUGW-NSHDSACASA-N 316.361 1.770 0 1 DDAF Cc1nc2[nH]c(C[C@H](O)CC(=O)O)nc2cc1Br 586890223 NERNRHLCZKZPDZ-LURJTMIESA-N 314.139 1.407 0 1 DDAF COc1cc2c3c(c1)O[C@@](C)(c1cnc(N)nc1C)[C@@H](C2)C3=O 587433080 NGKJFWBPWZZFSP-APPDUMDISA-N 311.341 2.039 0 1 DDAF COc1cc(N)c(-c2ccc3c(O)nc(O)nc3n2)c(OC)c1 587555143 ONFCRKITFYLYCL-UHFFFAOYSA-N 314.301 1.702 0 1 DDAF O=S1(=O)CC2=C(c3cccc(Br)c3)NO[C@@H]2C1 957936816 BFOBYQHDIILUSF-SNVBAGLBSA-N 316.176 1.492 0 1 DDAF NCCCCCC(=O)NCC(=O)Nc1nc2ccccc2[nH]1 1772620677 VWWOAMGONHCTGZ-UHFFFAOYSA-N 303.366 1.137 0 1 DDAF COc1cc2ccc(=O)oc2c(O)c1OC(=O)[C@H](O)C(C)C 14776294 KNMWMTGTRZAAGR-LLVKDONJSA-N 308.286 1.430 0 1 DDAF biogenic CC(=O)N1c2ccccc2C(=O)NC[C@H]1C(=O)NC(C)(C)C 203464100 WILNAYYUKYTQOL-ZDUSSCGKSA-N 303.362 1.066 0 3 DDAF O=C(O)CCCCC(=O)Nc1ccccc1CN1CC[C@H](O)C1 1857628351 GZMZTAYIXLLQIL-AWEZNQCLSA-N 320.389 1.837 0 1 DDAF COc1ccc2c(c1)OC(N)=C1C(=O)N(CC(C)C)C(=O)C[C@@H]12 1857754020 TYXYQLFTTIDNCK-GFCCVEGCSA-N 316.357 1.756 0 1 DDAF COC(=O)[C@H]1CC2=C(CN1C)N(Cc1ccc(OC)cc1)[CH]N2 2356319789 GNWQGXWEHXRVDX-OAHLLOKOSA-N 316.381 1.308 0 1 DDAF NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)co1 4176313 FVRKTLLRIIGYHN-UHFFFAOYSA-N 306.343 1.126 0 1 DDAF Nc1cccc(C(=O)N2CC(=O)N3CCc4ccccc4[C@@H]3C2)c1 28823663 HQFCQXREAJIDQF-KRWDZBQOSA-N 321.380 1.851 0 1 DDAF Cc1noc(Cc2c3c(c(C[C@@H](C)N)c4c2OCC4)OCC3)n1 28821728 WBYWETHMETVDKR-SECBINFHSA-N 315.373 1.728 0 1 DDAF COCCNC(=O)c1[nH]cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c1C 28817269 ZGHSQNBEJOFYHM-OUCADQQQSA-N 319.405 1.618 0 1 DDAF CCOC(=O)CNC(=O)c1cc(-c2ccncc2)nnc1Cl 25965311 AGKQNXQFCSQZAS-UHFFFAOYSA-N 320.736 1.485 0 1 DDAF CC(C)Nc1nc(-c2cccnc2N)cc2ncn(C)c(=O)c12 115625620 ISVJTOWWKOOPGQ-UHFFFAOYSA-N 310.361 1.793 0 1 DDAF C[C@H](O)C[C@@H]1CCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 2356786970 BDIMOFXUGOWADY-CABZTGNLSA-N 308.330 1.690 0 1 DDAF COc1cc2c(cc1O)C=CN1C=c3c(OC)c(O)ccc3=C[C]21 2356845687 YCQIYJGEKVRFDJ-UHFFFAOYSA-N 322.340 1.514 0 1 DDAF CO[C@H]1CC=C2CCN3CCCc4cnc(C(N)=O)cc4[C@]23C1 14440151 AEADEKCFIKLYRM-KSSFIOAISA-N 313.401 1.763 0 1 DDAF biogenic CC(=O)c1cc(-c2csc(NC(=O)C(=O)O)n2)ccc1O 40639784 ZJBLLRDIWAWPTN-UHFFFAOYSA-N 306.299 1.741 0 1 DDAF COc1ccc(-c2cc(=O)[nH]c(=S)n2CCO)c(OC)c1 220017646 SNPAWFZGNQNYDZ-UHFFFAOYSA-N 308.359 1.582 0 1 DDAF CCOc1cc(-c2ccc3nc(NC(C)=O)cn3n2)cnc1N 145258790 BOKSTHOMWGGGSJ-UHFFFAOYSA-N 312.333 1.731 0 1 DDAF COc1cc(=C2C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C 263590246 CVCLJVVBHYOXDC-WQFBLXOWSA-N 317.392 1.019 0 3 DDAF COc1cc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cn1 587204241 NZTXUYXWRTZBCL-JTQLQIEISA-N 319.365 1.045 0 1 DDAF Fc1cnc(Br)c2[nH]c(C[C@@H]3COCCO3)nc12 586908495 BTNNEYVLMQOWMP-ZCFIWIBFSA-N 316.130 1.817 0 1 DDAF Fc1cc2[nH]c(C[C@H]3COCCO3)nc2cc1-n1cccn1 586910074 LICVMUKRDAUGNO-JTQLQIEISA-N 302.309 1.846 0 1 DDAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(O)nccc3[nH]2)o1 586930857 IIEIUWXBIXCCHS-UHFFFAOYSA-N 308.319 1.174 0 1 DDAF CN1C(=O)Nc2c(Cl)cc(Cl)cc2[C@@]12NC(=O)NC2=O 13456022 VLLXWDQISRVKCU-LLVKDONJSA-N 315.116 1.463 0 1 DDAF CC(=O)N1CCCC[C@@H]1c1nc2ccc(F)c(C(N)=O)c2[nH]1 1857534937 LNLNHIKWLHQPOH-LLVKDONJSA-N 304.325 1.874 0 1 DDAF COc1cc2c(cc1C)[C@H](C)[C@H]([C@]1(O)C[C@H](C)OC1=O)C(=O)O2 2356324482 JFFZSQOMBRRERP-VVALLAICSA-N 320.341 1.709 0 1 DDAF CN1CCN(C(=O)c2cccc(-c3ccc4nncn4c3)c2)CC1 61905144 PWQBRWICQCXRIY-UHFFFAOYSA-N 321.384 1.784 0 3 DDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2O)[C@@H]3C1)OCO5 2022509 YGPRSGKVLATIHT-AHBIMHKDSA-N 301.342 1.187 0 1 DDAF biogenic C=C1C(=O)C=C[C@@]2(C)[C@@H](OC(C)=O)C[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12 14498158 PLCJTUJOQJIDAC-QVXJJGPISA-N 302.326 1.737 0 1 DDAF biogenic COc1cc(C)ccc1[C@@](O)(COC(C)=O)COC(=O)C(C)C 14588683 CJTPWXVJMQYPRQ-QGZVFWFLSA-N 324.373 1.954 0 1 DDAF biogenic CC(C)[C@H](Nc1cc(-c2ccncc2)nc2ccnn12)C(N)=O 72419527 AWPWZNNXRUZHRT-HNNXBMFYSA-N 310.361 1.713 0 1 DDAF COc1ccccc1CCCON1C(=N)NC(=N)NC1(C)C 45167692 CXYHRFWAANXOSV-UHFFFAOYSA-N 305.382 1.660 0 1 DDAF CCCCn1nnnc1NC(=O)N[C@H]1COC2(CCCC2)C1 82039595 JOBUFDIWCXXFGE-LLVKDONJSA-N 308.386 1.696 0 1 DDAF Cc1cnc(N2CCCN(C)CC2)nc1N[C@H]1CCSC1=O 82202196 VAAUCRVHSUNUJM-LBPRGKRZSA-N 321.450 1.371 0 1 DDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccn1 141631961 UHGLPQCRVSPWKI-FIXIBIHLSA-N 311.341 1.217 0 1 DDAF O=S(=O)(c1cccs1)N1CC[C@H]2[C@@H]1CCN2CC1CC1 299842512 HMCLCINFHQQVJT-STQMWFEESA-N 312.460 1.995 0 1 DDAF CNC(=O)[C@H]1C[C@H]1c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587236163 TZSDFCYZQHWIKA-DMTCNVIQSA-N 319.674 1.826 0 1 DDAF O=C(NCc1nc2c(S)nc(S)nc2[nH]1)c1cscn1 587028276 OVMZFCUXIRGLJW-UHFFFAOYSA-N 324.416 1.317 0 1 DDAF Cc1cccnc1NC(=O)Cc1ccc2c(O)nc(O)nc2n1 587552669 CBHZCFGDWXLERK-UHFFFAOYSA-N 311.301 1.321 0 1 DDAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4CNC(=O)C[C@H]4C1)[C@@H](C2)C3=O 587439731 MURANGJEXAOUSB-GJPRJAGVSA-N 313.353 1.728 0 1 DDAF CC1(C)OC(=O)C[C@@H]1c1nc2nc(Br)c[nH]c-2n1 586907779 WZSZGYWHCKZFDS-RXMQYKEDSA-N 311.139 1.876 0 1 DDAF COc1ccccc1CCN1[C@H]2[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]2[C@@H]6[C@]41O 169615238 PSBBAGWMKGXQRW-DYHJGJACSA-N 309.409 1.998 0 1 DDAF COCCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@H]1c1ccccc1 169690508 PMJPPOJBOXGKJS-KGLIPLIRSA-N 314.345 1.779 0 1 DDAF C/C(=C\C(=O)O)CCOC(=O)CCN1C(=O)C=C(C(C)C)C1=O 207177328 XBJGLGIHWMWNGL-DHZHZOJOSA-N 323.345 1.292 0 1 DDAF Nc1nc(-c2ccoc2)c(I)c(=O)[nH]1 3653742 BUKSXHWXQIEQMQ-UHFFFAOYSA-N 303.059 1.217 0 1 DDAF C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)C1 103229772 MQFBYURCQCLGNY-AOOOYVTPSA-N 322.386 1.488 0 1 DDAF CC1=NNC(=O)[C@@H]1[C@@H]1CC(c2c[nH]c3ccccc23)=NNC1=O 102978671 QVTRXVLXIVDHML-HZMBPMFUSA-N 309.329 1.130 0 1 DDAF CC[C@H](C)[C@@H](N)C(=O)N1CC[C@@H](OC(=O)c2ccccc2)C1 27554929 UVDIAQJYRUQNNE-NWANDNLSSA-N 304.390 1.818 0 1 DDAF NC(=O)C[S@@](=O)Cc1ccccc1-c1cccc(C(N)=O)c1 38207773 FRUVSAVKEBRBTR-JOCHJYFZSA-N 316.382 1.187 0 1 DDAF CCOC(=O)[C@@H]1C(=O)N(C)[C@@]2(C)C[C@H]1c1cc(OC)ccc1O2 136924017 NAYYOQYNRDLMCZ-RVSPLBMKSA-N 319.357 1.929 0 3 DDAF O=C1C[C@@H](c2cccc(Cl)c2)C(=O)N1CN1CCOCC1 96938042 PKMHZXHFWQSXOL-ZDUSSCGKSA-N 308.765 1.472 0 1 DDAF CC[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C 147511907 PPVUWIPMTWCPPI-NSHDSACASA-N 318.352 1.597 0 1 DDAF COc1cncc(N)c1-c1nc2cc(S(=O)(=O)O)ccc2[nH]1 587254378 OCQBFYFIOHBWQR-UHFFFAOYSA-N 320.330 1.462 0 1 DDAF COC(=O)c1cc(-c2nc3nc(O)nc(O)c3cc2C)cn1C 587556758 ZSODZERYMYXWGP-UHFFFAOYSA-N 314.301 1.537 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3CN[C@@H](C(=O)O)[C@@H]3C1)O2 587400964 PGTGWCMWKQRQOP-XDSJBIEASA-N 316.357 1.364 0 1 DDAF COC(=O)C[C@@H](C)[C@H]1NCCc2ccc(C(=O)N(C)C)cc21 962935146 YVGXDYKNESHTKU-BDJLRTHQSA-N 304.390 1.774 0 1 DDAF NCCN(CCN)CCNCc1ccc(-c2ccccc2)cc1 28247768 LPJRXDMCJUVPTD-UHFFFAOYSA-N 312.461 1.663 0 1 DDAF Cc1nnc2n1-c1ccc(Cl)cc1C(N1CCOCC1)=NC2 27979265 SBTNEAPLUZIYTO-UHFFFAOYSA-N 317.780 1.822 0 1 DDAF O[C@@H]1[C@H](NC2CCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356479454 QODPUSBWYCAPTA-KSTCHIGDSA-N 313.785 1.094 0 1 DDAF CC=C1C[C@H](C)[C@@H](O)C(=O)OCC2=C3[C@@H](CCN3CC2)OC1=O 2356508172 CRDPLWCMWMJVFE-PSOPSSQASA-N 321.373 1.152 0 1 DDAF COc1cc(C=CC(=O)N2CC=CC2=O)cc(OC)c1OC 2356677509 RZTXFCPQEOFMDN-UHFFFAOYSA-N 303.314 1.651 0 1 DDAF COc1cc([C@H]2Oc3cc(O)ccc3C(=O)[C@H]2O)ccc1O 14728153 OILXOIAGIWQYOO-HZPDHXFCSA-N 302.282 1.784 0 1 DDAF biogenic O=C1c2c(O)cc(O)cc2OC[C@H]1Cc1ccc(O)cc1O 13481881 GAAPRCAFLGLOJU-SECBINFHSA-N 302.282 1.943 0 1 DDAF biogenic CC1(C)NC(=N)NC(=N)N1OCCCOc1ccccc1N 45168008 LCDMMZARWNETHJ-UHFFFAOYSA-N 306.370 1.070 0 1 DDAF NC(=O)NCCC[C@H](N)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587260223 UISCNEGZIODZSC-BYPYZUCNSA-N 319.262 1.568 0 1 DDAF Nc1ncnc2[nH]c([C@H]3CS[C@@H](Cc4ccccc4)N3)nc12 587038555 AMHGZFHVVCZFBJ-MNOVXSKESA-N 312.402 1.881 0 1 DDAF COc1nccc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586966277 DJJJPXUIDXVAHQ-UHFFFAOYSA-N 305.319 1.460 0 1 DDAF CN(C)S(=O)(=O)CCc1nc2c(Cl)cnc(Cl)c2[nH]1 586931073 UNCRVFCGRQKBQP-UHFFFAOYSA-N 323.205 1.699 0 1 DDAF N=c1cc2nc(-c3cccc(-c4cnc(=N)[nH]c4)c3)[nH]c2c[nH]1 587254894 SGAIAHHBBBYJRJ-UHFFFAOYSA-N 303.329 1.907 0 1 DDAF N[C@@]1(c2nc3c(Cl)c(Br)cnc3[nH]2)CCOC1 587247837 ZQJPBVNEHXZHGW-JTQLQIEISA-N 317.574 1.948 0 1 DDAF O=C(O)/C=C/c1c(C(=O)O)occ(-c2ccc(O)cc2)c1=O 13383471 IMBFSFAPSYRTQN-AATRIKPKSA-N 302.238 1.808 0 1 DDAF CCCc1c[nH]c([C@@H]2Cc3cc(OC)ccc3N2C(=O)CN)n1 13588027 VMEXKSSIQARQTD-HNNXBMFYSA-N 314.389 1.960 0 1 DDAF CCCn1cc(C(=O)O)c(=O)c2ccc(N3CC[C@@H](N)C3)cc21 103282606 CPCFNESQZJHGBM-LLVKDONJSA-N 315.373 1.647 0 1 DDAF O=C1c2cc3c(cc2O[C@@H]2CCCN12)C(=O)N1CCC[C@H]1O3 33967653 LROCDSNASXOHAQ-ZIAGYGMSSA-N 300.314 1.596 0 1 DDAF NC(=O)c1ccsc1NC(=O)Cc1nc2ccccc2[nH]1 71317648 PAPCWSGTTUZBER-UHFFFAOYSA-N 300.343 1.905 0 1 DDAF Oc1ccc2c(c1)OC[C@@]1(O)c3c(cc4c(c3O)OCO4)O[C@H]21 14648545 KVZNRXOMVOCEBF-HZPDHXFCSA-N 316.265 1.540 0 1 DDAF biogenic O=C(c1cc2nc(O)c3ccccc3n2n1)N1CCCNCC1 42989451 FHZFSCLZULVSOX-UHFFFAOYSA-N 311.345 1.024 0 1 DDAF COCCN1CCO[C@H]2CN(Cc3ccccc3OC)C[C@@H]2C1 299841779 JPWFEWWJRCLHSB-WMZOPIPTSA-N 320.433 1.474 0 1 DDAF COc1cc(-c2nnc3n(C)c(=O)c4ccccc4n23)ccc1O 653702299 SNLGUZBMWHOQKH-UHFFFAOYSA-N 322.324 1.962 0 1 DDAF CS(=O)(=O)/C=C/c1nc2ccc(CN3CCOCC3)cc2[nH]1 586928190 YZBQDHPMJDPJBW-RUDMXATFSA-N 321.402 1.410 0 1 DDAF COc1cc(C2=C[C@H](C(=O)O)ON2)c(Cl)c(OC)c1OC 957586061 XGYFPEMSIXFEJS-SECBINFHSA-N 315.709 1.695 0 1 DDAF COC[C@]1(CC(=O)C(C)C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962903149 TWVAUCHDGIDMRG-YOEHRIQHSA-N 323.364 1.882 0 1 DDAF CCOC(=O)[C@]1(CC(=O)C2CC2)NCCc2c(C)ccnc21 963069368 MEMIIPGPYBDAFU-QGZVFWFLSA-N 302.374 1.663 0 1 DDAF O=C1c2ccccc2S(=O)(=O)c2cc(C3=NCCN3)ccc21 13755801 CDMBQEVEANEBOJ-UHFFFAOYSA-N 312.350 1.414 0 1 DDAF NC[C@]1(N2CCOCC2)[C@H]2CCC[C@]21CNc1ccccc1 19365300 BXXYPDNFTDDLKA-BZSNNMDCSA-N 301.434 1.928 0 1 DDAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H]4C[C@@H]4[C@H]4[C@H](C2)N(C)CC[C@]314 169290159 KGGLEXDPKVFULR-BPGUNXFNSA-N 311.381 1.789 0 1 DDAF NC(=O)c1nc(-c2ccnc(NC(=O)C3CC3)c2)c(C2CC2)[nH]1 1857577188 YIKCKVVILDHYSG-UHFFFAOYSA-N 311.345 1.797 0 1 DDAF CC(=O)[C@H]1[C@@H](c2ccc(O)cc2)NC(=O)N[C@]1(O)C(F)(F)F 4192802 RWNCLEMRFYFQSP-HOSYDEDBSA-N 318.251 1.202 0 1 DDAF CC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)C2CC2)[C@@H]1c1ccccc1 2356289673 XSTJJDIJIGJEOD-BQFCYCMXSA-N 316.401 1.626 0 1 DDAF Cc1nn(S(=O)(=O)c2ccccc2)c(=O)n1Cc1ccco1 103210407 RMQCQFVXKIHOGR-UHFFFAOYSA-N 319.342 1.232 0 1 DDAF CC(C)NC(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2 21019118 WPJYMLOGRNECBE-UHFFFAOYSA-N 303.362 1.719 0 1 DDAF COCCNC(=O)c1c(-c2ccc(F)cc2)noc1[C@@H](C)O 2356718888 JGZFAZQVZBSUCT-SECBINFHSA-N 308.309 1.910 0 1 DDAF CC[C@H](C)[C@@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 504529054 KEPMHUZELDLQCA-RSUWNVLCSA-N 303.406 1.167 0 1 DDAF biogenic COc1cc2c(cc1O)[C@@H]1[C@H](O)[C@H](OC)C=C3CCN(C2)[C@H]31 238747043 KJPYARWZKKTTBA-YYIAUSFCSA-N 303.358 1.388 0 1 DDAF OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cc(O)ccc1O 95620814 IIIPQSPGJDLZTP-GJZGRUSLSA-N 318.369 1.806 0 1 DDAF endogenous,in-man O=P(O)(O)O[P@](=O)(O)OCc1ccc(Cl)nc1 98208145 HWMZLVMBHKPTHS-UHFFFAOYSA-N 303.531 1.461 0 1 DDAF in-vitro O=C1CC[C@H](C(=O)N2CC(=O)N3CCc4ccccc4[C@@H]3C2)C1 299820452 GWONZMNQWXWGIM-BBRMVZONSA-N 312.369 1.324 0 1 DDAF N[C@H]1CC[C@H](Nc2nccc(=Nc3cc(C4CC4)[nH]n3)[nH]2)CC1 473165255 AONLJIQJHRPQBZ-HAQNSBGRSA-N 313.409 1.924 0 1 DDAF Cc1[nH]c([C@H]2NCCc3c(C(=O)O)cccc32)cc1C(=O)O 963124371 PSQIZAFMHXXWNJ-AWEZNQCLSA-N 300.314 1.955 0 1 DDAF CN1[C@H](C(=O)NCC2CC2)C[C@@H]2Cn3c(nc4ccccc43)[C@@H]21 12509828 DHKUCOPRZFQNET-UHOFOFEASA-N 310.401 1.938 0 3 DDAF COc1cc(C)ccc1[C@](O)(COC(C)=O)COC(=O)C(C)C 14588684 CJTPWXVJMQYPRQ-KRWDZBQOSA-N 324.373 1.954 0 1 DDAF biogenic O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 15685961 SBWQMIAVJWVRKE-AICCOOGYSA-N 311.337 1.489 0 1 DDAF Cc1ccccc1Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O 204183 JZQKKIWNWDKOKK-CQSZACIVSA-N 304.321 1.815 0 1 DDAF C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1nccs1 4195125 VKHXWSLKEIKURW-SECBINFHSA-N 311.388 1.449 0 3 DDAF CN1CCC(N2CC[C@H](CO)N(C)c3cccnc3C2)CC1 2356293818 KMXBYQCKHKSUPE-OAHLLOKOSA-N 304.438 1.179 0 1 DDAF COc1ccccc1CCN1[C@H]2[C@H]3[C@H]4[C@@H]5[C@@H]6C[C@H]4[C@@H]2[C@H]6[C@]1(O)[C@H]53 101591865 PSBBAGWMKGXQRW-UTODCYJQSA-N 309.409 1.998 0 1 DDAF CN1CCN(C(=O)[C@@H]2CC23CCN(C2CCOCC2)CC3)CC1 103244074 ZBLAOOSANUIXDB-INIZCTEOSA-N 321.465 1.042 0 1 DDAF CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2NC(=O)[C@@H](O)Cc1ccccc1 103285691 KUFYOIQIVCHRCA-INJPQVFBSA-N 317.429 1.892 0 1 DDAF C[C@@H]1CN(S(=O)(=O)C(C)(C)C)[C@H](CCO)/C1=C\CCO 61924385 PRVHRRDZNQVVAP-VWVDBLKVSA-N 305.440 1.126 0 3 DDAF CC(C)(C)NC(=O)[C@]1(C)CCC(=O)N1CCCn1ccnc1 73371091 UWUKNBNUORTUNX-INIZCTEOSA-N 306.410 1.569 0 3 DDAF CC(C)C[C@H]1COc2cccc(NCCO)c2S(=O)(=O)N1 72139403 BHIGBRVZDOIBOK-NSHDSACASA-N 314.407 1.176 0 3 DDAF COC(=O)/C=C(\C)CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1 238784800 IZPIBHVMQCCCQH-PELFETILSA-N 300.395 1.955 0 1 DDAF C[C@H]1COCc2cn(nn2)CC[C@@H](Cc2ccccc2)C(=O)N1 95664555 BCFFTALENUOKQQ-ZFWWWQNUSA-N 314.389 1.562 0 1 DDAF C[C@H]1CCCN1c1cccc2c1S(=O)(=O)N1CC[C@H](C1)O2 96019188 PEUOEUVJKXSKME-NWDGAFQWSA-N 308.403 1.831 0 3 DDAF CC(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1O 238761556 GZMKMMSCOHLOLH-HIFRSBDPSA-N 304.298 1.929 0 1 DDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cnc(Cl)[nH]c-2n1 586962400 RCMNQCBZBIYBAM-BYPYZUCNSA-N 323.769 1.889 0 1 DDAF NC(=O)c1cccc2nc(CS(=O)(=O)C3CCCC3)[nH]c12 586924610 SBKILOYCKNMYBP-UHFFFAOYSA-N 307.375 1.519 0 1 DDAF COC(=O)[C@@H]1CNCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587398802 FFJPHBZTKLFALG-MEDUHNTESA-N 304.346 1.064 0 1 DDAF CS(=O)(=O)/C=C/c1nc2c(Br)ccnc2[nH]1 586923424 KUIKMTBBDRDBIC-HWKANZROSA-N 302.153 1.736 0 1 DDAF C[C@H]1/C=C/CC(=O)OC[C@H](C)C(=O)N2CCC[C@@H]2C(=O)OC1 13704276 BBBADAQSTKYQGG-ZAFSSXMLSA-N 309.362 1.296 0 1 DDAF N=C(N)c1ccc2[nH]c(C(=O)NCCCCC(=O)O)cc2c1 13764897 YNMYJAKVVPJFBC-UHFFFAOYSA-N 302.334 1.437 0 1 DDAF OCCOCCNc1nc(-c2ccncc2)nc2cnccc12 1857544115 MELBXLWGBVOQKW-UHFFFAOYSA-N 311.345 1.508 0 1 DDAF C[C@]1(CC(=O)O)c2ccc(Cl)cc2-c2[nH]c(=O)c(=O)[nH]c21 7688 XNLOOYJBLRHTMX-AWEZNQCLSA-N 306.705 1.478 0 1 DDAF in-vivo COCCOc1cccc(S(=O)(=O)Nc2ncccn2)c1 2026660 GFTIHHDWNALSPB-UHFFFAOYSA-N 309.347 1.303 0 1 DDAF C[C@@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21 8581931 NVHKWMBHTXQWRP-ZETCQYMHSA-N 318.768 1.954 0 1 DDAF CC(=O)Nc1ccc(S(=O)(=O)N2[C@@H]3CC=CN(C)[C@@H]32)cc1 100926182 NBCQUNUZQVYBBQ-LJNCCCJHSA-N 307.375 1.193 0 1 DDAF C=CCN1CC(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 486895 DMIQBPKFYWDIKD-GOSISDBHSA-N 309.369 1.796 0 1 DDAF biogenic CC(C)=CCC/C(C)=C\CSC[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O 253930761 YRKXLOBOJMYAPP-KGVYIPKKSA-N 315.479 1.467 0 1 DDAF Cc1ccc(CN2CC[C@H]3[C@@H]2CCN3S(C)(=O)=O)s1 299843447 RSCXBSIVDMKQES-STQMWFEESA-N 300.449 1.665 0 1 DDAF 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318.417 1.112 0 1 DDAF O=C1c2cc3c(cc2O[C@H]2CCCN12)C(=O)N1CCC[C@@H]1O3 33967655 LROCDSNASXOHAQ-KBPBESRZSA-N 300.314 1.596 0 1 DDAF CNC(=O)C[C@H]1CCCCN1c1ccnc(-n2ccnc2)n1 35275460 GRAWOJQOGVVJGB-GFCCVEGCSA-N 300.366 1.157 0 1 DDAF O=C1CCC(c2ccc3nc(N4CCSCC4)oc3c2)=NN1 139348712 LRSNWTOWYOEWMX-UHFFFAOYSA-N 316.386 1.995 0 1 DDAF COC(=O)[C@H](C)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82083740 CCLQXWCVZBMRRW-QMMMGPOBSA-N 318.285 1.362 0 1 DDAF CC(C)[C@@H]1Cc2[nH]c(=O)[nH]c(=O)c2[C@H](c2ccc(F)cc2)O1 199211976 IUTFVZJMJUHZIL-JSGCOSHPSA-N 304.321 1.889 0 3 DDAF CCC(=O)NC[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CC1 95895272 DBXQDVCIPBRIDR-UXLLHSPISA-N 316.401 1.278 0 1 DDAF COC(=O)c1c(C(F)(F)F)[n+](=O)c2ccc(F)cc2n1O 377845649 FPNJXZSIANFVEY-UHFFFAOYSA-N 307.179 1.738 0 1 DDAF CC1(C)O[C@H]2O[C@@H]3CO[C@H](c4cccc(C=O)c4)O[C@@H]3[C@H]2O1 653866673 BVBMCHXOBQTCPF-QKGCVVFFSA-N 306.314 1.790 0 1 DDAF Cc1nc2ccc(F)cn2c1C(=O)N[C@H]1CN2CCC1CC2 653722904 RVXUQELXEULVSP-ZDUSSCGKSA-N 302.353 1.606 0 1 DDAF C=C1NN=C(n2nc(-c3cccc(F)c3)cc2OCC)NC1=O 587872069 INOPBSORTFMIMM-UHFFFAOYSA-N 315.308 1.440 0 1 DDAF N[C@@H](CP(=O)(O)O)c1nc2c(Cl)c(Cl)cnc2[nH]1 586922889 LVXOCTKXYIWKQM-BYPYZUCNSA-N 311.065 1.442 0 1 DDAF CCCCS(=O)(=O)N[C@H](c1nc2cnncc2[nH]1)C(C)C 586932215 CEUUMUNNDIYRBN-LBPRGKRZSA-N 311.411 1.770 0 1 DDAF COC(=O)[C@@H]1CC(OC)=C[C@@]12NCCc1c2c(C(C)C)nn1C 962912942 PUGJARIQPNNWOV-YVEFUNNKSA-N 319.405 1.608 0 1 DDAF CC1(C)OC[C@H]([C@H]2C[C@@H](c3ccccc3)NS(=O)(=O)O2)O1 12473215 YEKFBKVPGDXSIN-YNEHKIRRSA-N 313.375 1.503 0 3 DDAF COCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2 3955975 HZELEIZOMUUMNW-UHFFFAOYSA-N 303.406 1.937 0 1 DDAF Cn1cc(-c2ccc(NC(=O)[C@H]3CN(C#N)CCO3)cc2)cn1 1857593580 OMVBISOSIGJSTH-OAHLLOKOSA-N 311.345 1.207 0 1 DDAF CN1[C@H]2CC[C@@H]1CCN(C(=O)c1nnc3n1CCCCC3)C2 71268813 QLJCLQWORWYMCX-OLZOCXBDSA-N 303.410 1.313 0 1 DDAF Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3)c12 22714 UGJIFGVOVGCXQP-UHFFFAOYSA-N 305.403 1.527 0 1 DDAF NC1=N[C@@H](CCNC(=O)c2ccoc2)Nc2c(F)ccc(F)c21 58591234 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1 DDAF COC(=O)[C@@H]1CSC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587451227 JGLMLDTWZMHCIH-OHUAYANFSA-N 320.366 1.717 0 1 DDAF O=C1CCc2cc3nc([C@H]4CSCC(=O)N4)[nH]c3cc2N1 587043940 VGHXAWHMLYECTJ-LLVKDONJSA-N 302.359 1.352 0 1 DDAF CNC(=O)[C@H]1C[C@H]1c1nc2c(C)c(Br)cnc2[nH]1 587234440 GBLRAEFPMUCMKQ-RQJHMYQMSA-N 309.167 1.878 0 1 DDAF COCCNc1nc2nonc2nc1N(C)C[C@H]1CCCCO1 12579918 UHOHVOQSFORCHK-SNVBAGLBSA-N 322.369 1.076 0 3 DDAF CC(=O)NC1=NC(=O)C(=Cc2cc(=O)c3ccccc3o2)N1C 2356313498 CEBDGTHWZXOAAR-UHFFFAOYSA-N 311.297 1.098 0 1 DDAF CC(=O)N[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)CC1 101542458 MTKBKSUHBVRUFL-JOCQHMNTSA-N 314.382 1.551 0 1 DDAF Cn1nccc1NC(=O)c1ccc2cc3n(c2c1)CCCNC3=O 73239883 MTSWWHLNSFSAAG-UHFFFAOYSA-N 323.356 1.761 0 1 DDAF CCn1c(C)cn2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3nc12 40866970 WZJQITZITRNABL-UHFFFAOYSA-N 323.356 1.516 0 1 DDAF COc1ccccc1CN1CCN(C)C[C@H]1CC1=NCCN1 40785994 ZFEZKSWJVXATHW-OAHLLOKOSA-N 302.422 1.203 0 1 DDAF C=CS(=O)(=O)[C@H]1C[C@@H](C(=O)OC)N[C@H]1c1ccccc1F 40954100 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Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCC3CCCCC3)[C@@H]2O)c1 2356296278 LCRRNNTZLNNFGR-NRKLIOEPSA-N 321.421 1.387 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCN3)C(=O)O1 27417888 FOEYUNUPJQAQKM-AWEZNQCLSA-N 303.362 1.896 0 1 DDAF CC[C@H](CO)N(Cc1cccnc1)C(=O)c1ccc(C)[nH]c1=O 55211828 PXWIHMHXSGXYKU-CQSZACIVSA-N 315.373 1.492 0 1 DDAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cncnc4)cc3C[C@@H]12 28237632 KQEWSHIUUNDOKV-HOTGVXAUSA-N 324.340 1.530 0 1 DDAF Cn1cnc([C@@]2(O)C[C@H]3C(=O)CC[C@H](O)N2c2ccccc23)c1 2356567049 FMVLFEYQBDJKSY-DQYPLSBCSA-N 313.357 1.240 0 1 DDAF C[C@]12CC(=O)[C@H]3[C@@H]([C@H](O)C[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1C[C@@H](O)C2 2356568244 IQWPIVUYONOUOY-MXXIZHBRSA-N 322.445 1.901 0 1 DDAF COC(=O)[C@]12Cc3occc3[C@@](O)(C(=O)OC)[C@]1(C)CC[C@@H]2C 15166482 DRMJOGDVCUBWOI-CNFIPTJHSA-N 322.357 1.792 0 1 DDAF biogenic COc1cc2c(c(O)c1OC)[C@@]13CC[C@@H](O)C[C@H]1N(CC3)C2 14439552 GJVMURNWRGFMHH-CJBNDPTMSA-N 305.374 1.780 0 1 DDAF biogenic CC(=O)O[C@@H]1CN2C[C@H]3C[C@@H]4[C@H]5C[C@@H](C)C[C@]42[C@]3(C1)[C@H](O)C5 238735897 UMECUHOOAMGLMM-JMEWNYPKSA-N 305.418 1.809 0 1 DDAF COc1ccc2c(c1)CC[C@](N)(c1nc3ccnc(N)c3[nH]1)C2 587246544 HFSFIMODZGLFQP-QGZVFWFLSA-N 309.373 1.892 0 1 DDAF Oc1nc(O)c2nc(C[C@@H]3OCCc4ccsc43)[nH]c2n1 587035334 OVTDOKGCMINLEO-ZETCQYMHSA-N 304.331 1.682 0 1 DDAF CN1CCN(c2ccc3nc(Cc4cccnc4N)[nH]c3c2)CC1 587254635 VSFLEFTUJCCKIQ-UHFFFAOYSA-N 322.416 1.883 0 1 DDAF O=C1C[C@@]2(C=C(CO)OCC2=O)Oc2c1ccc1c2CCCC1 587535591 LXQLFOOFUILCRC-GOSISDBHSA-N 314.337 1.745 0 1 DDAF COc1cc2c3c(c1)O[C@@](CCCC(=O)O)(C(=O)O)[C@@H](C2)C3=O 587446793 FWLYWJNTPRWNOP-MGPLVRAMSA-N 320.297 1.521 0 1 DDAF Cc1c(O)ccc2c1[C@@]1(C[C@@H](C(=O)O)C1(C)C)N[C@H](C(=O)O)C2 963556582 XNPOHVPQGYEGEB-PSVSLLHZSA-N 319.357 1.626 0 1 DDAF CC[C@@H]1OC=C[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)C1=O 962909324 LNEFHIIWFQYBBL-HEHGZKQESA-N 305.305 1.512 0 1 DDAF CC(C)n1nc(NC(=O)c2nccs2)c2c(N)ncnc21 1772629052 YAPYSTIYHIFCBD-UHFFFAOYSA-N 303.351 1.698 0 1 DDAF Cc1ccc(-c2c[nH]cc2S(=O)(=O)Cc2nnc(N)o2)cc1 1772606249 WAABEZNCKPFZJH-UHFFFAOYSA-N 318.358 1.929 0 1 DDAF CCCCCNC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccccc1 13447195 YMSBYINASRRCNJ-CQSZACIVSA-N 320.389 1.956 0 1 DDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2O)C[C@@H]2CC[C@@H]1N2C 169370141 PEISRHQJLATJPJ-HQRZJTNHSA-N 319.357 1.573 0 1 DDAF CC(C)(C)c1noc(-c2ccoc2)c1C(=O)NC[C@@H](O)CO 776322 KDABNODBYJVDRG-SNVBAGLBSA-N 308.334 1.315 0 1 DDAF O[C@H]1CN=C2c3ccccc3[C@@](O)(c3ccc(Cl)cc3)N2C1 1856802 NBNAJQIHKIWRPS-GUYCJALGSA-N 314.772 1.970 0 1 DDAF O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCN1CCCCC1 6117375 NVEMUXYGTVZYIT-INIZCTEOSA-N 313.401 1.861 0 1 DDAF Cc1oc2c(c1C(=O)NCc1ccccn1)C1=NCCN1C=N2 100696317 MRDRFYHRLLHIBZ-UHFFFAOYSA-N 309.329 1.649 0 1 DDAF C[C@@H](NC(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)O 27648268 SSLGSUIQZJQFAC-MLGOLLRUSA-N 312.369 1.813 0 1 DDAF C[C@@H]1CCC[C@@H](C)N1CCNC(=O)CN1C(=O)CCC1(C)C 27746764 MULJIGWYCOUKSB-ZIAGYGMSSA-N 309.454 1.767 0 1 DDAF CCNCC(=O)Nc1ccc([C@H]2NC(=O)Cc3ccccc32)cc1 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305.403 1.278 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(C(=O)O)[nH]n1)O2 587396624 MRZPYKDLYAQMIM-OAHLLOKOSA-N 301.302 1.879 0 1 DDAF Cc1c(O)ccc2c1[C@@](C)([C@@H](C)n1cncn1)N[C@H](C(=O)O)C2 963528530 TVMIJGHDNPNRAB-RSAASHCRSA-N 316.361 1.367 0 1 DDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@]2(CCN3CCC[C@@H]3C2)N1 962907941 SSLNCMRRJDEWKY-UKPHBRMFSA-N 304.365 1.878 0 1 DDAF Cc1nn2c(=O)cc(CSc3nnc(N)s3)nc2s1 5035175 JHRYYPCJSLYKMR-UHFFFAOYSA-N 312.405 1.185 0 1 DDAF CC(=O)O[C@H]1C=C2C(=O)OC[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12 5166554 PSJFPRLDKNCZGQ-MGBSGCIJSA-N 308.374 1.979 0 1 DDAF CC1=C[C@]2(C)O[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@H]2N=C1 169360325 UQCHPDGGNVMHGD-XSWJXKHESA-N 310.353 1.728 0 1 DDAF CC(=O)[C@H]1[C@@H](c2cccs2)NC(=O)N[C@]1(O)C(F)(F)F 4192784 ODZKPFXBDSJFNH-QXFUBDJGSA-N 308.281 1.558 0 1 DDAF CCCCOCCCNC(=O)N[C@@H](CCSC)C(=O)OC 4302253 HVXDIKPDQSDKKH-LBPRGKRZSA-N 320.455 1.787 0 3 DDAF CCS(=O)(=O)N1CCC(n2c(C)nc3cccnc32)CC1 8599195 QUWNHFHTTBQLIO-UHFFFAOYSA-N 308.407 1.726 0 1 DDAF CC(C)C[C@H](NC(=O)[P@](N)(=O)[C@@H](N)CC(C)C)C(=O)O 29345103 JMGWUORMIOLELX-DCLVOVMVSA-N 307.331 1.763 0 1 DDAF CO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@H]2C5 100703658 FCIDDJPMOSRHJG-XDKFSHSGSA-N 315.369 1.399 0 1 DDAF NCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12 28468253 LYJSAJSMRVBEDC-UHFFFAOYSA-N 301.371 1.919 0 1 DDAF CC1(C)[C@@H]2CC[C@]1(C)C(=O)N(NC(=O)c1cccnc1)C2=O 101811604 RSDPGTHOPJSDHU-BDJLRTHQSA-N 301.346 1.538 0 1 DDAF COc1ccccc1CNC(=O)c1ccc2c[n+]([O-])ccc2n1 29310258 PLBFXTSLNWORCW-UHFFFAOYSA-N 309.325 1.807 0 1 DDAF COc1cc(O)cc2c1C(=O)O[C@H](C)C[C@H](O)[C@@H](O)CCCC2 2356803244 WWEJSODFEKPGPJ-SWHYSGLUSA-N 324.373 1.784 0 1 DDAF CCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccno1 84758193 JECOXDVMSKHFGQ-CYBMUJFWSA-N 300.314 1.805 0 1 DDAF CCNCc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@@H]3C 473234891 FQNFMMAULKANBI-QMMMGPOBSA-N 320.320 1.902 0 1 DDAF O=[S@](Cc1nc2cnc(C(F)(F)F)[nH]c-2n1)CC1CC1 586958426 GBKKNTGNIYUKNI-FQEVSTJZSA-N 304.297 1.982 0 1 DDAF 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Cc1cccc2c1nc1n2[C@H](CNC(=O)c2cncnc2)COC1 2356299707 MVQGVUFDSIDNFM-CYBMUJFWSA-N 323.356 1.636 0 1 DDAF CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 28263409 MJBWRUCEYONERX-UHFFFAOYSA-N 304.350 1.648 0 1 DDAF CN(C)[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(C(C)(C)C)n1 2356702950 DLNCFPAHZPKBJE-TUVASFSCSA-N 307.438 1.236 0 1 DDAF O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2c(c1)OCCO2 34052647 DUCALROLAXWVPR-QGZVFWFLSA-N 316.357 1.879 0 1 DDAF NCCNCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12 84603707 YFNPHEKWXODPOP-UHFFFAOYSA-N 322.372 1.219 0 1 DDAF CO[C@H]1O[C@H]2CO[C@@]1(OCc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]21 195499330 SBEWAOCFMZWMSQ-JBXGNFEISA-N 322.357 1.821 0 1 DDAF COc1ccc(-n2cc([C@]3(O)CN4CCC3CC4)nn2)cc1 143433818 XVODNGQNVGAENA-INIZCTEOSA-N 300.362 1.189 0 1 DDAF O=C(O)C[C@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1 95675448 BUQXSKBONOCLOA-UPJWGTAASA-N 308.334 1.191 0 1 DDAF O=[S@](c1ccccc1)[C@@H]1C[C@@H]2CC3(CC[C@@]21O)OCCO3 299815482 LFDNYAPGGVCAIS-INIGYJEHSA-N 308.399 1.841 0 1 DDAF NC(=O)NCCC[C@H](N)c1nc2cc(C(F)(F)F)ncc2[nH]1 587259888 OGUSJLGHIPNNCF-LURJTMIESA-N 316.287 1.425 0 1 DDAF COC(=O)CC[C@H]1NC(=O)c2cc(Cl)ccc2N(C)C1=O 1772611688 OOILDHOVQMHGCE-SNVBAGLBSA-N 310.737 1.368 0 1 DDAF Cc1cnc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cn1 12599689 MEOIQQFSWSCSJZ-RTXFEEFZSA-N 305.378 1.883 0 1 DDAF COc1ccc(CCN2[C@H]3[C@@H]4[C@@H]5[C@@H]6[C@@H]7C[C@@H]([C@H]3[C@@H]7[C@]52O)[C@@H]46)cc1 169615242 TWMXGXSGGIIQDM-TWDPMZQGSA-N 309.409 1.998 0 1 DDAF CC(C)n1nc(-c2cnc3nccnc3c2)c2c(N)ncnc21 64503521 OLYMWYHESNHWOK-UHFFFAOYSA-N 306.333 1.995 0 1 DDAF C[C@H](CCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O 2356738399 MWGRRKDIJLJLMO-DGMCESFYSA-N 302.367 1.449 0 1 DDAF C[C@]12NC(=N)N[C@]13CCCN3C(=O)c1[nH]cc(Br)c12 2356805423 ZSSGIESARVEGPU-NEPJUHHUSA-N 324.182 1.066 0 1 DDAF CN1CCC2=C[C@H](O)C[C@@H](c3cc4c(cc3C(=O)O)OCO4)[C@H]21 14928805 AOQKBSQBUASZKT-PKWAYOAASA-N 317.341 1.592 0 1 DDAF biogenic COC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(O)cc(C)cc2O1 199765411 LKWYUESLGBROHL-BLLLJJGKSA-N 320.297 1.283 0 1 DDAF O=C1CC[C@@H](C(=O)Nc2nc(-c3cccs3)cs2)NN1 618013227 KMEFVWSJCKBTTE-ZETCQYMHSA-N 308.388 1.593 0 1 DDAF CCCS(=O)(=O)N1CCC(c2nc3cccnc3[nH]2)CC1 586955851 XMYCLUDFBWPMHA-UHFFFAOYSA-N 308.407 1.877 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(Cl)nc2[nH]1 587203171 JABVTEMOCGVTKU-SECBINFHSA-N 323.784 1.690 0 1 DDAF NC1CC(Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C1 587255421 NWGPCIPTEGGDGK-UHFFFAOYSA-N 324.388 1.902 0 1 DDAF CC1(C)OC(=O)C(c2nc3c(Br)ccnc3[nH]2)=C1N 587254694 WZWVZZRTFVEWKI-UHFFFAOYSA-N 323.150 1.726 0 1 DDAF Nc1ncnc2[nH]c([C@H](O)c3ccc(Br)cc3)nc12 586996342 FTPADOBWJLQBQK-SECBINFHSA-N 320.150 1.779 0 1 DDAF COC(=O)c1ccnc2[nH]c(-c3cccc(N)c3C(=O)O)nc12 587251119 ZJMWBJDFRPQIIP-UHFFFAOYSA-N 312.285 1.692 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2cccc(OC(F)(F)F)c2[nH]1 586886940 CQERNZBKICLCKZ-ZCFIWIBFSA-N 304.224 1.840 0 1 DDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](O)CO)N1 587836015 ZEFREFHGYJAAQE-LCWDIZFYSA-N 318.186 1.691 0 1 DDAF CSc1nncc(-c2cnnc(OCC(F)(F)F)n2)n1 1857591884 AUIUMAVGXGPLIM-UHFFFAOYSA-N 304.257 1.387 0 1 DDAF CCc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1C 5886972 HLRFMCMWPVUBCB-UHFFFAOYSA-N 324.336 1.725 0 1 DDAF COc1ccc(-c2nc3c(N)nc(N)nc3[nH]2)c(OC)c1OC 5889111 PMHAERKHAISVTI-UHFFFAOYSA-N 316.321 1.210 0 1 DDAF in-vivo COc1cc2c(cc1O)C[C@]21COc2cc(O)cc(O)c2C1=O 166439659 CIUPXTYTXDYKRQ-KRWDZBQOSA-N 314.293 1.881 0 1 DDAF c1ccc(-n2c(-n3cnc4ncncc43)nc3cncnc32)cc1 1857544165 PSNNBXJDEDBLEU-UHFFFAOYSA-N 314.312 1.944 0 1 DDAF Nc1cc(N2CCOCC2)nc(=O)n1-c1ccc(Cl)cc1 1862058 XSFRRUUGOKUGDQ-UHFFFAOYSA-N 306.753 1.305 0 1 DDAF NC(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCc1ccccc1 3590599 MLAIEZKYCSMJFC-UHFFFAOYSA-N 308.337 1.948 0 1 DDAF O=C(NCCO)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1 4049502 UYFPWGCTUOJJHK-ZFWWWQNUSA-N 300.314 1.480 0 1 DDAF CC(=O)[C@@H]1[C@@H](c2ccc(C)o2)NC(=O)N[C@@]1(O)C(F)(F)F 4192789 NLVSWFSIJOLQHT-KKZNHRDASA-N 306.240 1.398 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1cccc(F)c1 4564539 AYNCXOXYLNRHJN-OWLDWWDNSA-N 314.316 1.571 0 1 DDAF NC(=O)[C@H]1CS[C@]2(c3ccccc3)c3ccccc3C(=O)N12 6582033 ZINJLUPMQLTYBO-RHSMWYFYSA-N 310.378 1.944 0 1 DDAF O=C(CCN1C(=O)c2ccccc2C1=O)c1cnc2ncccn12 103298110 FDNSBPUWVDIOTE-UHFFFAOYSA-N 320.308 1.598 0 1 DDAF O=C1C[C@@]2(CCc3ccccc3C2)C(=O)N1CN1CCOCC1 64510245 JINNUXRWKQAHFO-SFHVURJKSA-N 314.385 1.210 0 1 DDAF COC(=O)C1=C[C@H](O)[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C(=O)OC 2356469476 PLGSEPGVNWNSHQ-NLLNSEBYSA-N 308.374 1.692 0 1 DDAF COC(=O)C1=C(O)C(C)=CO[C@@H]2Oc3cccc(O)c3C(=O)[C@@H]12 2356649036 XMYSDPQLQGXSTR-MLGOLLRUSA-N 318.281 1.829 0 1 DDAF NCCNC(=O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O 27853869 SQJGLFGFFDSEPY-UHFFFAOYSA-N 318.336 1.530 0 1 DDAF Cc1cc(C(=O)N2CC[C@]2(C)C(=O)NCC(C)(C)C)nn1C 61929692 ZLJVURAYVQLYDP-MRXNPFEDSA-N 306.410 1.495 0 3 DDAF CN(C)c1ccc(C(=O)NN2C(=O)N[C@@]3(CC3(C)C)C2=O)cc1 66258342 OMZATOIKFUEHPD-INIZCTEOSA-N 316.361 1.118 0 1 DDAF C/C(=C\C=C\C=C/[C@H](O)c1cnco1)[C@H](O)C(C)(C)C(N)=O 83924550 OBCMTGWLFRNQNW-PYRFUKLGSA-N 306.362 1.639 0 1 DDAF in-vitro CN(C)CCN1C(=O)c2cccc3c2c(cc2nnn(C)c23)C1=O 82159678 AEOMJRRZAWZFQF-UHFFFAOYSA-N 323.356 1.279 0 1 DDAF C[C@@H]1CCc2cnnn2COC[C@@H](Cc2ccccc2)NC1=O 95898408 VNUHLJCCCHJURR-UKRRQHHQSA-N 314.389 1.562 0 1 DDAF Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccccn23)n1 95553846 OEQWYIZFUDGMEW-UHFFFAOYSA-N 307.321 1.544 0 1 DDAF in-vitro CN1C(C(=O)NC2CC2)=C(Cl)c2ccccc2S1(=O)=O 143199596 GUPOVMAPIAYVNR-UHFFFAOYSA-N 312.778 1.507 0 1 DDAF COC(=O)C[C@@H]1CN(C)C(=O)c2cc(Br)cn21 238740979 REOMVCKJYOXRNQ-MRVPVSSYSA-N 301.140 1.440 0 1 DDAF CCOC(=O)[C@@H]1COCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587415081 YNBTYEBCZZLHBD-SJCJKPOMSA-N 319.357 1.881 0 1 DDAF Nc1ccnc2[nH]c(-c3cnc4ncnn4c3C(F)F)nc12 587128479 NWKDQTPVCCLSED-UHFFFAOYSA-N 302.248 1.582 0 1 DDAF O=C(O)CNCCNCc1nc2cc(Cl)c(F)cc2[nH]1 587229205 RLJRJCKSRXAGEY-UHFFFAOYSA-N 300.721 1.119 0 1 DDAF O=C(NCCOCc1ccccc1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O 13153492 MAWDMRLVNVNITK-FXUDXRNXSA-N 315.369 1.842 0 1 DDAF NS(=O)(=O)c1ccc2c(c1)C[C@@H](NC(=O)C1CCCCC1)C2 13686409 PUAFUZDTMVHXBP-AWEZNQCLSA-N 322.430 1.498 0 1 DDAF in-vivo CC[C@H](O)CNC(=O)[C@@]1(C)CON=C1c1cccc(Cl)c1 772039 UDXZCURQHGELCY-WFASDCNBSA-N 310.781 1.968 0 1 DDAF CC[C@]1(c2ccc(OC)c(OC)c2)CCN2C(=O)[C@H](O)C[C@@H]21 1859834 BPMXUPJHEBLWAB-SRCQZFHVSA-N 305.374 1.717 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@@]23C(=O)[C@H](C)[C@H]1[C@]2(C)[C@H](C)CC[C@@H]3O 2356439531 UKUYLOHEMULLIM-VTJLSVTFSA-N 310.390 1.301 0 1 DDAF COC(=O)[C@H]1[C@@H](C(=O)Oc2ccccc2)C[C@H]2CC[C@H]1N2C 100843530 QBYGRJQJEUUFHI-BEAPCOKYSA-N 303.358 1.864 0 1 DDAF in-vitro CCOC(=O)/C=C/c1ccc(Cn2cc(C)c(=O)[nH]c2=O)cc1 28473128 VNUSEMHXHVHVJS-CMDGGOBGSA-N 314.341 1.470 0 1 DDAF O=C(O)CNC(=O)c1c(O)c(-c2cccnc2)cc2nccnc12 103265008 ITVGWFTXIHDZNQ-UHFFFAOYSA-N 324.296 1.212 0 1 DDAF O=c1c(I)ccc2n1C[C@H]1CNC[C@@H]2C1 26173878 GQVTUDRXPMPVRX-SFYZADRCSA-N 316.142 1.160 0 1 DDAF Cc1cc(=O)cc2c3c1C[C@]1(O)[C@H]4C[C@@H](C)[C@@](CC2)(C(=O)O4)[C@@H]31 2356621766 PKYNSKWZQXVGLT-VSHXEMKESA-N 312.365 1.624 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)C=CC=C(CO)[C@H]2CC(C)(C)[C@@]12O 2356720819 KVKXBJRFFOSVQZ-SRABZTEZSA-N 310.390 1.325 0 1 DDAF O[C@H]1[C@H]2c3cc4c(cc3CCN3CCC[C@]23C[C@H]1O)OCO4 13384965 OWAMFRTVMGAVTD-YYQUZTFQSA-N 303.358 1.015 0 1 DDAF biogenic O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)CCc1cnccn1 45392299 GFHLWWHOLUWZLZ-OAHLLOKOSA-N 322.368 1.279 0 1 DDAF OCCO[C@@H]1C[C@H]2C[C@@H]1[C@H](n1cnc3c(Cl)ncnc31)C2 84615650 YAZQMCKYUIAPGY-LNFKQOIKSA-N 308.769 1.828 0 1 DDAF CC(C)[C@@H]1Cn2c(c(NCC3CC3)c(=O)n(C(C)C)c2=O)N1 82206550 SGCAXAAVRLQBKF-LBPRGKRZSA-N 306.410 1.863 0 1 DDAF Cn1ncc2c1CCCN(C1[C@H]3CC4C[C@@H]1CC(O)(C4)C3)C2=O 95589969 PMAPWQRZSCAYLV-MAAKKQABSA-N 315.417 1.748 0 1 DDAF C[C@@H](O)c1ncc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)s1 587021443 IHWKYZJUXFFSFK-ZCFIWIBFSA-N 324.387 1.387 0 1 DDAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cnc(Cl)[nH]c-2n1 586962402 RCMNQCBZBIYBAM-SCSAIBSYSA-N 323.769 1.889 0 1 DDAF CN(C)CCNC1=Nc2ccccc2C(=S)N2CSC[C@H]12 17749438 MXJYUEKPJBHDJO-CYBMUJFWSA-N 320.487 1.932 0 1 DDAF Nc1nc(-n2cccn2)nc(N2CCCC2)c1Br 150079033 RZNYFNPNRHLKTG-UHFFFAOYSA-N 309.171 1.607 0 1 DDAF Cc1cnn(-c2ccncc2N2CCC(C(=O)N(C)C)CC2)c1 1857588554 MYSVNUHQXQZBQE-UHFFFAOYSA-N 313.405 1.880 0 1 DDAF Cc1c(N)nc(=O)n(COCCO)c1Sc1ccccc1 6520592 FNJBWJNDYREPJF-UHFFFAOYSA-N 307.375 1.252 0 1 DDAF c1cncc(-c2cn3ccnc3c(NCCN3CCOCC3)n2)c1 64548384 ZEETTYOSCAFLEA-UHFFFAOYSA-N 324.388 1.535 0 1 DDAF C[C@]1(O)CC(=O)c2c(ccc3c2[C@@H](O)c2cccc(O)c2C3=O)C1 2356808020 YJLOADGQCXRQCJ-RBUKOAKNSA-N 324.332 1.898 0 1 DDAF Cc1cnc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1 71318188 DGKQCHDJEQYXAB-UHFFFAOYSA-N 324.266 1.472 0 1 DDAF Cc1cccc(Nc2nc(N[C@@H]3CCNC3)ncc2C(N)=O)c1 72125784 ODRSUVBAJITCIK-GFCCVEGCSA-N 312.377 1.401 0 1 DDAF NC(=O)c1c(NC(=O)c2cn[nH]c2N)sc2c1CCCC2 49088574 FXVCIYGXAVBCOO-UHFFFAOYSA-N 305.363 1.283 0 1 DDAF Cc1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 195423905 PGPWXNDTKMGRJR-BHTHQVBYSA-N 310.353 1.741 0 1 DDAF CC(=O)O[C@H]1C=C[C@@](C)(O)[C@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]12C 238761698 SOMPCSONEFNXPT-LDSCLGHUSA-N 308.374 1.833 0 1 DDAF CC1(C)O[C@@H]2O[C@@H]3[C@H](CN)O[C@H](c4ccccc4)O[C@@H]3[C@H]2O1 263591606 WDJTYDGUYHVEBN-DEPYFDJDSA-N 307.346 1.304 0 3 DDAF N=C1N[C@@H]2CC[C@H](NC(=O)c3ccc(F)cn3)C[C@H]2CS1 473131798 PDBMBHJMZZEVFL-INTQDDNPSA-N 308.382 1.759 0 1 DDAF CC(C)(C)OC(=O)N[C@H]1Cc2cc3c(O)nc(O)nc3nc21 587556194 VSHUJNIOFFUDII-QMMMGPOBSA-N 304.306 1.558 0 1 DDAF Nc1nc(O)c2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2n1 587171077 IPARUYBXRKDHAX-UHFFFAOYSA-N 317.280 1.237 0 1 DDAF Nc1c(F)cc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1F 587134711 KDQYDDLQVSQMOG-UHFFFAOYSA-N 324.312 1.738 0 1 DDAF CN1CCN(c2ccc3nc(C[C@H]4COCCO4)[nH]c3c2)CC1 586910207 NKKVHZOGVQXUMT-AWEZNQCLSA-N 316.405 1.273 0 1 DDAF CS(=O)(=O)c1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1 586916114 KKSMLSJWCCVYDQ-CYBMUJFWSA-N 310.375 1.426 0 1 DDAF CC[C@@H]1OC=C[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)C1=O 962909328 LNEFHIIWFQYBBL-XEZPLFJOSA-N 305.305 1.512 0 1 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OCc1nccc(N2CCN(c3ncnc4ccccc34)CC2)n1 13472154 JSBUGUHXQOIJTL-UHFFFAOYSA-N 322.372 1.239 0 1 DDAF O=C(O)C1=CCC[C@H](C(=O)O)[C@@]2(C1)Oc1ccc(O)cc1C2=O 2356383980 HNBGJFRBRDXXKU-BDJLRTHQSA-N 318.281 1.602 0 1 DDAF O=C1Sc2ccc(Cl)cc2C(=O)N2C[S@@](=O)C[C@H]12 6567394 SBCSEGYGTITQFW-NTCNTBNZSA-N 301.776 1.503 0 1 DDAF CC1=CC2=c3cccc(C)c3=N[C@H](c3ccc4c(c3)OCO4)N2N1 104008908 SIGLNIZHXJWFTC-IBGZPJMESA-N 319.364 1.888 0 3 DDAF CN1CCn2cc(C(=O)NCc3ccc(F)cc3)c(O)c2C1=O 102206394 GVDZUOZWUFBLLF-UHFFFAOYSA-N 317.320 1.348 0 1 DDAF Cc1ccccc1N1CCN(C[C@H](O)CN2CCCC2=O)CC1 103218621 UGJSCOZUDXIFFI-INIZCTEOSA-N 317.433 1.100 0 1 DDAF CCN1C(=O)/C(=C\NCCOC)C(=O)Nc2cc(Cl)ccc21 66264019 BXOCUMBWBGARDG-LUAWRHEFSA-N 323.780 1.765 0 1 DDAF CN(Cc1ccccc1)c1cnn(C[C@@H]2COCCO2)c(=O)c1 95360274 GNBVBFQUJRJAOJ-MRXNPFEDSA-N 315.373 1.295 0 1 DDAF O=C(N1CCCO1)[C@@]12CCO[C@@H]1CCN(Cc1ccsc1)C2 96064879 ARVPYWCHRYFZKZ-GDBMZVCRSA-N 322.430 1.893 0 1 DDAF C#CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1c1ccccc1 147241790 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DDAF CO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 13643648 FCIDDJPMOSRHJG-XFKAJCMBSA-N 315.369 1.399 0 1 DDAF CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C 13805243 UEZMSVSQEOROLR-HOTGVXAUSA-N 319.449 1.614 0 1 DDAF CNC[C@@H]1COc2ccc(S(=O)(=O)c3ccccc3)cc2O1 13985455 MJRXEIRDFQZNOR-GFCCVEGCSA-N 319.382 1.879 0 1 DDAF CO[C@@]1(C)C(=O)N2[C@H]1N(C(=O)OCc1ccccc1)CC2(C)C 1631575 OWBIWRLEEMMVHR-CXAGYDPISA-N 318.373 1.991 0 1 DDAF O=C1C[C@@H](O)[C@H]2OCC/C(=C\COCc3ccccc3)[C@@H]2O1 27185550 VLZUAYCDIQBIGM-LYFLJQNUSA-N 304.342 1.595 0 1 DDAF O[C@@H]1[C@@H](NCC2CCCCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1 2356486885 IBHCEEWFAYBZAY-JKJDWNRSSA-N 307.394 1.079 0 1 DDAF CCN(CC)CCNC(=O)CN1C[C@H](c2ccccc2)CC1=O 27760341 CUAQSXOEKTXCFM-MRXNPFEDSA-N 317.433 1.461 0 1 DDAF C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1(CCCc2ccccc2)COC1 223647718 XVVQASSPQXVWTP-GXTWGEPZSA-N 319.357 1.818 0 1 DDAF NC(=O)Cc1cc(=O)oc2cc(OCc3cccnc3)ccc12 45285226 AIUTXEVMOYTOEJ-UHFFFAOYSA-N 310.309 1.795 0 1 DDAF COc1ccc(N(C)c2ncccc2-c2nc(C)nc(N)n2)cn1 95557110 OZMJSHHWBZKOGS-UHFFFAOYSA-N 323.360 1.996 0 1 DDAF CN(Cc1nc2ccc(O)cc2[nH]1)S(=O)(=O)c1cccnc1 586928837 LAITXQRQECFCLB-UHFFFAOYSA-N 318.358 1.484 0 1 DDAF C[C@@]1([C@@H](O)CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587616625 LCAGXCOQBGGICZ-VBQJREDUSA-N 316.309 1.466 0 1 DDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@]2(N1)C(=O)Nc1cccnc12 962897293 KBHKKXHBADINQK-ZBEGNZNMSA-N 313.288 1.015 0 1 DDAF O=C(CNC(=O)c1ccc2ccccc2n1)NCc1cccnc1 1857534766 FVHHEKGKGCLTFR-UHFFFAOYSA-N 320.352 1.676 0 1 DDAF C[C@@H](CCc1ccccc1)NC(=O)CCCNC(=O)C(=O)O 1857763773 GFLXBXGNUBFAEC-LBPRGKRZSA-N 306.362 1.105 0 1 DDAF CC1=CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN(C)CCO)[C@@H]2CC1 253664723 FNXFHOSGVTWLFY-IQWQSGHPSA-N 323.433 1.746 0 1 DDAF CCOC(=O)[C@]1([C@@H](C)CC)OC(=O)C([C@@H](C)CC)=NN1O 2356384770 BRMWWPSDPHSCIF-BHDSKKPTSA-N 300.355 1.942 0 1 DDAF COC(=O)[C@@H]1CC[C@H]([C@H](C)CO)[C@@]12Oc1ccc(O)cc1C2=O 2356334261 CJKHTLRUBMTPPH-JLDKEGCXSA-N 320.341 1.534 0 1 DDAF 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CC[C@H](OC(C)=O)[C@](C)(OC)[C@@H](OC(C)=O)[C@H](C)C(=O)O 2356450000 FUJMBIYSLBNTQE-FNYBSCSFSA-N 304.339 1.386 0 1 DDAF COc1ccc2[nH]cc(C(=O)C(=O)N[C@@H](C(=O)O)C(C)C)c2c1 27558587 CDZGPJSSJWPPMH-CYBMUJFWSA-N 318.329 1.585 0 1 DDAF Cc1ccc(C(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1 4127432 AFHPWODMQGXJFV-JLNYLFASSA-N 308.330 1.389 0 1 DDAF C/C=C(/C)C(=O)OC[C@](O)(COC(C)=O)c1ccc(C)cc1O 38259912 QFYNDCRFXVUINR-OMLDUKLJSA-N 322.357 1.961 0 1 DDAF biogenic,in-vitro CC(=O)O[C@H]1CC=C(C)[C@@]2(O)[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]12C 238757581 YNIPIBVFVRXGEW-CKQPZERJSA-N 308.374 1.977 0 1 DDAF OCCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1 95572263 MCKKZFLYGFKKCU-AWEZNQCLSA-N 303.362 1.792 0 1 DDAF COCCN1CCO[C@H]2CN(Cc3sccc3C)C[C@@H]2C1 299842714 JFNPZLDYTXAAEY-GJZGRUSLSA-N 310.463 1.836 0 1 DDAF Cc1cc(=O)oc2cc(OC[C@@H]3CO3)cc(OC[C@H]3CO3)c12 299839040 PMWFRPDZWQLVGT-VXGBXAGGSA-N 304.298 1.657 0 1 DDAF O=C(Nc1ccccc1Cl)c1nc2c(O)nc(O)nc2[nH]1 587060402 LHIRZGNBKBNGHM-UHFFFAOYSA-N 305.681 1.670 0 1 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321.720 1.796 0 1 DDAF C/C=C(\C)C(=O)N[C@H](CCCO)NC(=O)/C=C/c1ccccc1 15150782 JMDVMZLAYKHRCD-CCCCXFIZSA-N 316.401 1.997 0 1 DDAF COc1cc([C@@H](OC)[C@H](O)COC(C)=O)cc(OC)c1O 205580441 FKENIGIZPQYHDE-QMTHXVAHSA-N 300.307 1.021 0 1 DDAF CCc1c(O)[n+]2nc(Cl)ccc2n(-c2ccccc2)c1=O 344049 DZRAAPCWSSPEAP-UHFFFAOYSA-O 302.741 1.893 0 1 DDAF C[C@@H]1OC(=O)C=C[C@H](O)[C@@H](O)CCCCCCCC[C@@H]1O 2356334897 OXTXYWGSTRVDDS-AJNGGQMLSA-N 300.395 1.691 0 1 DDAF O=C(NCCO)c1c(NO)cc(-c2ccc(Cl)cc2)oc1=O 103238551 JWCFMQOOTFFFLI-UHFFFAOYSA-N 324.720 1.483 0 1 DDAF C[C@H](C(=O)NCCCN1[C@H](C)CCC[C@H]1C)N1CCCC1=O 27748912 CNJCHSCJRZYQDB-RBSFLKMASA-N 309.454 1.767 0 1 DDAF CC(C)(C)C(=O)/C=c1/[nH]c(=O)/c(=C/c2ccccc2F)s1 101676761 VEFHDXIQPDEWRC-RXAUVDRZSA-N 305.374 1.800 0 1 DDAF COC(=O)[C@@H]1C[C@@H]1[C@@H](NC(=O)[C@@H]1CCCN1)c1ccccc1 33363667 BXKVQCXMSHLPES-XGUBFFRZSA-N 302.374 1.405 0 1 DDAF Cc1oc([C@H]2NC[C@@H](O)[C@H]2O)cc1C(=O)Nc1ccccc1 40818061 XPEGIGALEVPIAG-BPLDGKMQSA-N 302.330 1.206 0 1 DDAF COc1ccc(CC(=O)N[C@H]2COc3ncccc32)c(OC)c1 146574628 JFLPHZBIGCMUKW-AWEZNQCLSA-N 314.341 1.891 0 1 DDAF O=S(=O)(C[C@@H]1NCCc2ccccc21)NCc1ccccc1 96019118 PHPBQVAIINPJJG-KRWDZBQOSA-N 316.426 1.993 0 3 DDAF CCN1C=CN(CO[C@H](C)[C@H](C)S(C)(=O)=O)/C1=C/N=O 377807466 FCOVSLSJUDMUAD-RJEBGXRKSA-N 303.384 1.456 0 1 DDAF CC[C@H](C)[C@@H](CO)NC(=O)[C@@]1(C)CON=C1c1ccccc1 299878202 INXCSOMNIHBXGM-QEORTHHSSA-N 304.390 1.950 0 1 DDAF Cc1c(C(N)=O)sc2ncnc(Nc3ccc(=O)n(C)c3)c12 299856198 CINRTWVKWZXYPY-UHFFFAOYSA-N 315.358 1.541 0 1 DDAF C[C@@]1(O)CC(=O)c2c(n3[n+](c2-c2ccc(O)cc2)CCCC3)C1 299836974 OVLDHOAUOKJCIX-SFHVURJKSA-O 313.377 1.822 0 1 DDAF CNC(=O)[C@H]1CC[C@H]2[C@@H](CCN2CCOCc2ccccc2)O1 299842302 FSXFEOADJSZCMS-GVDBMIGSSA-N 318.417 1.571 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3c(C)c(F)ccc3[nH]2)n(C)c1 586947570 STUIGGNABPTYME-UHFFFAOYSA-N 322.365 1.924 0 1 DDAF CC(C)(C)OC(=O)N[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C1 587552792 CPKRQJBSOUIVEB-MRVPVSSYSA-N 318.333 1.428 0 1 DDAF CN(Cc1nc2cccc(F)c2[nH]1)S(=O)(=O)c1cccnc1 586929479 VVIPBBADCJZHJQ-UHFFFAOYSA-N 320.349 1.918 0 1 DDAF C[C@@]1(n2ncc3ccc(Cl)cc3c2=O)CCS(=O)(=O)C1 587654487 JZEGREGVJOVZNA-CYBMUJFWSA-N 312.778 1.584 0 1 DDAF C[C@]12C(=O)O[C@H]3C[C@H]4C(=O)CCC[C@@H]4[C@@]4(CC[C@]1(O)OC4)[C@H]32 685935652 UUEXLVLYJAIBND-FPCNBFKGSA-N 306.358 1.422 0 1 DDAF biogenic,in-vitro O=C(O)[C@@H]1Cc2cccc(F)c2C2(CCC3(CC2)OCCO3)N1 962896297 JQRGXAYGKWPWBR-ZDUSSCGKSA-N 321.348 1.937 0 1 DDAF O=C(O)[C@](F)(Cc1cnc2ccc(Cl)cn12)P(=O)(O)O 1772593981 ZDIQYMUEILPLKO-JTQLQIEISA-N 322.616 1.458 0 1 DDAF O=C1Cc2ccccc2N1C[C@@H](O)CN1CCc2ccccc2C1 209688407 HJAFAEFTKCKMFF-SFHVURJKSA-N 322.408 1.995 0 1 DDAF CC(=O)O[C@@H]1[C@@H]2CC(C)(C)C[C@@H]2[C@](C)(O)[C@]23C[C@@]12COC3=O 2356459819 AHLNXJOTDASFJA-AHMWJEGASA-N 308.374 1.668 0 1 DDAF C[C@H](N)C(=O)N[C@@H](C12CC3CC(CC(C3)C1)C2)P(=O)(O)O 26292122 LWSKWINCKGKTSK-TWLXOBPISA-N 316.338 1.170 0 1 DDAF C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccncc3)C[C@@H]12 27708090 NRHVTUODZUNMCK-PTOFAABTSA-N 320.370 1.223 0 1 DDAF Cc1ccc([C@H]2CNN=C2S(=O)(=O)CC2=NCCS2)cc1 72118587 ZTBOVHUAFUXMDK-GFCCVEGCSA-N 323.443 1.555 0 1 DDAF NC(=O)N1NC2(C[C@]1(O)C(F)(F)F)C1CC3CC(C1)CC2C3 15202298 HOUAUOPCSJETRG-ADZTUAIPSA-N 319.327 1.721 0 1 DDAF biogenic Cc1cccc(CNC(=O)c2nc(N)nc(-c3ccco3)n2)c1 45351602 MBBZWYJSVSKEGK-UHFFFAOYSA-N 309.329 1.952 0 1 DDAF CCN1CCC[C@H]1CNC(=O)c1nnc(-c2ccccc2N)o1 43021988 ZMQCOOFJUHHLPB-NSHDSACASA-N 315.377 1.533 0 1 DDAF CCN1CCO[C@@H](COc2ccc(CN3CCOCC3)cc2)C1 40974425 XTZRSVALVVZBRH-GOSISDBHSA-N 320.433 1.618 0 1 DDAF CCC(C)(C)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 96900578 ALPVVQDNPOPUTQ-ZDUSSCGKSA-N 316.423 1.575 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)([C@@H](C)/C=C/C(=O)O)O2 587402874 AQHFEXIPXMHQEP-XJAIRCTDSA-N 319.313 1.643 0 1 DDAF COC(=O)[C@@H]1c2c(nc3cccc4c3c2CC4)C[C@H]1C(=O)OC 587213757 KZRPPFFLFLTJKY-BZNIZROVSA-N 311.337 1.935 0 1 DDAF COc1cncc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c12 586961399 ITDGEIIRRQQHFQ-ZCFIWIBFSA-N 318.362 1.898 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2ccc(OC(F)(F)F)cc2[nH]1 586886716 BYVYDBBQPWIRLZ-LURJTMIESA-N 304.224 1.840 0 1 DDAF O[C@@H](c1nc2nc(Br)c[nH]c-2n1)C1CCOCC1 586914178 VPKBIXOFJMGCAR-MRVPVSSYSA-N 313.155 1.527 0 1 DDAF COc1ccccc1Cc1c(C2CC2)nc2[nH]c(=N)[nH]n2c1=O 1857572226 YTYCWZSSJXJCRU-UHFFFAOYSA-N 311.345 1.307 0 1 DDAF N[C@@H]1c2c(Br)sc(N3CCCC3)c2C(=O)[C@@H]1O 1638256 FOGCFXHYJJVBGK-VXNVDRBHSA-N 317.208 1.668 0 1 DDAF Cc1ccc(NC(=O)CSc2nc(=O)cc(O)n2C)cc1 100470632 KBLDFCXMAHXNPR-UHFFFAOYSA-N 305.359 1.525 0 3 DDAF CCCn1cc(C(=O)OCC)c(=O)c2ccc3c(nnn3C)c21 28704616 FCOQKVINTKVRHP-UHFFFAOYSA-N 314.345 1.870 0 1 DDAF COc1cccc(C2=NC[C@]3(CN4CCC3CC4)NC(=O)C2)c1 101450956 CTYDDAZQQQDQKL-GOSISDBHSA-N 313.401 1.469 0 1 DDAF CC(=O)O[C@@H]1C[C@H](C)[C@@H]2C(=O)OC[C@]3(C)CC(C)(C)[C@@H]1[C@]23O 15153582 MFOUCDNLAFNKML-GUXIFYJKSA-N 310.390 1.914 0 1 DDAF biogenic CCCc1nc2c(NCC(C)C)ncnc2n1CCNC(C)=O 82178147 PHZXQIFZPYPCFW-UHFFFAOYSA-N 318.425 1.983 0 1 DDAF CC1(C)CN(c2cccc(C(=O)c3cccnc3N)n2)CCN1 84758348 ASHLWVYJQRTQDT-UHFFFAOYSA-N 311.389 1.478 0 1 DDAF Cc1ccc(-c2nnn(C)n2)cc1S(=O)(=O)NC1CCCC1 473113016 HGHDOBSYSCCGFV-UHFFFAOYSA-N 321.406 1.406 0 1 DDAF CC(C)NC(=O)N1C[C@@H](OCc2cccnc2)[C@H]2COC[C@H]21 299842440 GIWUMSYQAONWSQ-RRFJBIMHSA-N 305.378 1.415 0 1 DDAF O=[S@](c1ccccc1)[C@@H]1C[C@@H]2CC3(CC[C@]21O)OCCO3 299815484 LFDNYAPGGVCAIS-VAKIIFTPSA-N 308.399 1.841 0 1 DDAF COC(=O)c1[nH]c(C)c(-c2ccc3c(O)nc(O)nc3n2)c1C 587555056 MONMZNQZXZHUFO-UHFFFAOYSA-N 314.301 1.835 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(CCN4CCO[C@H]1C4)[C@@H](C2)C3=O 587440176 ZTLFBJJANIVZIL-JDFRZJQESA-N 301.342 1.286 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4cc(O)ccc41)[C@@H](C2)C3=O 587438679 HHBBOQKFUFTKDT-KPZWWZAWSA-N 323.304 1.996 0 1 DDAF CCOC(=O)[C@H](N=O)[C@@]1(C)NCCc2nc3ccccn3c21 962981883 GLMDFTXDXXTOLF-SWLSCSKDSA-N 302.334 1.393 0 1 DDAF CN1CCN(c2cccc(C(=O)c3ccc(F)c(O)c3)n2)CC1 1772581735 JSMLPWJQBCDATP-UHFFFAOYSA-N 315.348 1.909 0 1 DDAF C[C@H]1CCc2c(nc3ncnn3c2N2C[C@H](C)O[C@@H](C)C2)C1 13116582 JGXWJZGRCQFLOC-SRVKXCTJSA-N 301.394 1.863 0 1 DDAF Cn1c(-c2ccc(C(F)(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2C 13832732 LOGFNMMGAQCBSK-UHFFFAOYSA-N 324.262 1.646 0 1 DDAF CC(=O)Oc1cc(O)c2c(c1)O[C@@H]1[C@H](C2)O[C@]2(C)OC(=O)C[C@H]12 14659633 MOPKFMSMKHXDKD-UHDJJACNSA-N 320.297 1.299 0 1 DDAF biogenic NC(=O)c1nc(-c2ccncc2)sc1NC(=O)c1ccn[nH]1 207639025 OTXRVPQAZZPSSR-UHFFFAOYSA-N 314.330 1.279 0 1 DDAF CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)C2CC2)CC12CC2 1857774675 BWPLYMKALPDBAA-ZDUSSCGKSA-N 311.389 1.795 0 1 DDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCCCC1 110738 RDEGNBRMRGWRIT-IKARSPCKSA-N 302.374 1.196 0 1 DDAF O=C(O)CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1 3600351 BTWIKWLZLWUPEG-UHFFFAOYSA-N 320.322 1.941 0 1 DDAF C[C@H](N)C(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1O 103177521 RVYUCWARHQASAJ-STUBTGCMSA-N 315.329 1.923 0 1 DDAF CC1(C)Oc2ccc(C(N)=S)cc2[C@@H](N2CCCC2=O)[C@@H]1O 27555790 ODSZCLNNOKEFQI-KGLIPLIRSA-N 320.414 1.516 0 1 DDAF Cc1nc(N)nc2c1cc(-c1cnc(O)nc1)c(=O)n2C(C)C 117701089 MASZVOUWNBDWFU-UHFFFAOYSA-N 312.333 1.426 0 1 DDAF CC=C1CN2[C@H]3C[C@@]45c6cccc(O)c6N(C)[C@@H]4[C@H]2C[C@H]1[C@@H]3[C@H]5O 2356782919 KNDQTTHAEJUPJU-DTTPVHMVSA-N 324.424 1.862 0 1 DDAF CC(=O)NCCCC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C 2356848434 PEROQJNPNBTRFG-NSHDSACASA-N 302.371 1.613 0 1 DDAF C[C@@H]1C[C@@H](O)N2CCN(Cc3ccc(Cl)nc3)C2=C1[N+](=O)[O-] 35272116 SJFPJGQQUXJYPK-BXKDBHETSA-N 324.768 1.657 0 1 DDAF CS(=O)(=O)c1ccccc1NC(=O)c1cnn2ccccc12 49792613 VPFZVOLQWCHMES-UHFFFAOYSA-N 315.354 1.990 0 1 DDAF O=C(C1CCOCC1)N1[C@@H](CO)[C@@H]2c3ccccc3NC[C@@H]21 95894042 LKIKKWSBSFRHCD-HRCADAONSA-N 302.374 1.194 0 1 DDAF COC(=O)C1=C[C@H](O)[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@@H]3C(=O)OC 238738209 PLGSEPGVNWNSHQ-KEKQHROYSA-N 308.374 1.692 0 1 DDAF CN1CC[C@]2(CCC[C@H](CP(=O)(O)O)C2)C[C@H]1C(=O)O 253753981 LIZTZLPTBAIIPI-GVXVVHGQSA-N 305.311 1.520 0 1 DDAF Cc1c(Br)ccc2nc([C@H](O)[C@H](O)CO)[nH]c12 586889676 MLXJKPJIPURFCA-PSASIEDQSA-N 301.140 1.020 0 1 DDAF CC1(C)O[C@H]2O[C@H](CNC(=O)/C=C/c3ccccc3)[C@H](O)[C@H]2O1 2178317123 ARHZWOPPFUZKQU-PYWVHAPBSA-N 319.357 1.053 0 1 DDAF CCOC(=O)CCOCCCOCCc1nc2cncnc2[nH]1 587568126 LAQMCPNBQXQQQX-UHFFFAOYSA-N 322.365 1.272 0 1 DDAF Cc1ccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1 587204300 OYSAVLDHTWRVQL-CYBMUJFWSA-N 302.378 1.950 0 1 DDAF C[C@]1(CC[C@H](N)C(N)=O)CC(=O)c2ccc3c(c2O1)CCCC3 587512356 XAQVLZPBNRJRFG-KSSFIOAISA-N 316.401 1.882 0 1 DDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@]2(CCC[C@@H](C(=O)O)C2)N1 962892499 CRKDKKMGMCBXOS-RSAASHCRSA-N 307.321 1.895 0 1 DDAF N=C(N)c1ccc(-c2cc(-c3ccc(C(=N)N)cn3)on2)cc1 103228018 UURUSVXHWUMEST-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF CCNC(=O)[C@]1(C)CCN(C(=O)c2ccc(OC)c(OC)c2)C1 61908969 JXJZUWWNFLCBHB-QGZVFWFLSA-N 320.389 1.692 0 3 DDAF COc1cncc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)n1 115624180 NMGITVXLJWJAEQ-UHFFFAOYSA-N 324.344 1.368 0 1 DDAF CC[C@H](C)C=C(C)C=CC=CC(=O)N[C@@H](CO)[C@](C)(O)C(C)=O 2356545143 FFRMROQLCVKCCL-QANKJYHBSA-N 323.433 1.908 0 1 DDAF CCOC(=O)c1ncn2c1Cn1cnnc1-c1cc(C)ccc1-2 34004573 OHTXGRBSSODLLV-UHFFFAOYSA-N 309.329 1.978 0 1 DDAF O=C1CC[C@@H](N2C(=O)c3cc4ccccc4cc3C2=O)C(=O)N1 49052695 WEZVWZZGZAYKRL-CYBMUJFWSA-N 308.293 1.241 0 1 DDAF COc1ccc(OC)c(-c2nnc(N3CCNCC3)s2)c1 299865915 OIBSDKRAYFYJIF-UHFFFAOYSA-N 306.391 1.632 0 1 DDAF CS(=O)(=O)c1ccc2nc(Cc3cccnc3N)[nH]c2c1 587254769 YVMBZIZCIWNZHG-UHFFFAOYSA-N 302.359 1.534 0 1 DDAF O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3c(O)nc(S)nc3[nH]1)C2 586888814 YRUVLVXYNDBXSS-BIIVOSGPSA-N 302.359 1.986 0 1 DDAF COc1ccc([C@H](O)[C@@H](C)c2nc3cnnc(O)c3[nH]2)cc1 587938336 VBCVJMONIDLTBA-AMIZOPFISA-N 300.318 1.904 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(COCCC1(OC)OC)[C@@H](C2)C3=O 587450066 CYOBAPUXUBCPRG-LRDDRELGSA-N 320.341 1.591 0 1 DDAF COC(=O)c1ccc2nc(Cc3cccnc3N)[nH]c2c1OC 587254257 QHQUKJQSBXSZMW-UHFFFAOYSA-N 312.329 1.926 0 1 DDAF CC(=O)c1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1 586930765 XSEWSRMGRIYSCT-UHFFFAOYSA-N 304.331 1.408 0 1 DDAF Nc1nc(O)c2nc(Cc3csc(-c4ccco4)n3)[nH]c2n1 587017922 RCTDTQOTJGEMIH-UHFFFAOYSA-N 314.330 1.948 0 1 DDAF Cc1cc(Br)cc2nc([C@H](O)[C@H](O)CO)[nH]c12 586889178 LTXPGNMTSIHDAI-PSASIEDQSA-N 301.140 1.020 0 1 DDAF O=C(O)CCCn1cnc2c(=O)nc(Nc3ccccc3)[nH]c21 13644863 HIWFCUMPTUKUKY-UHFFFAOYSA-N 313.317 1.728 0 1 DDAF COc1cc(/C=C/c2cnc(N)nc2N)cc(OC)c1OC 14968111 QYOZXHLTWPORMM-SNAWJCMRSA-N 302.334 1.837 0 1 DDAF CN1C[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)C1=O 169344666 BLFVLJGTQCIPAZ-VIFPVBQESA-N 300.236 1.301 0 1 DDAF OCc1nccc(N2CCN(c3nccc4ccccc34)CC2)n1 13472152 IQCFOZXJRKINGO-UHFFFAOYSA-N 321.384 1.844 0 1 DDAF CC(C)[C@H]1Oc2ccccc2N(CC(=O)N2CCOCC2)C1=O 1361990 XXFBMUVWWVBVBI-MRXNPFEDSA-N 318.373 1.295 0 3 DDAF CCNC[C@@H]1[C@H]2C=C[C@H]3[N@]([C@@H]2[C@@H](C)c2ccc(C=O)cc2)[C@@]13O 2356362898 IFAZLNOCZCRQAO-OCZCPGPXSA-N 312.413 1.769 0 1 DDAF CCOCOc1ccc2c(N3CCNCC3)cc(=O)oc2c1C 28651158 DPZDZZVWSUMYBQ-UHFFFAOYSA-N 318.373 1.884 0 1 DDAF CC(=O)O[C@@H]1C[C@H](C(C)=O)[C@]2(O)C[C@@H](C(C)(C)O)CC[C@@]12C 2356627364 GOFCCONANOBARS-BBOXDSQKSA-N 312.406 1.835 0 1 DDAF C[C@H](N)Cn1[nH]cc2ccc(=O)c(I)c1-2 136697043 ASHAOGUFVOGSRZ-LURJTMIESA-N 317.130 1.233 0 1 DDAF in-vivo C[C@H]1C[C@H]2OC(=O)[C@@]3(C)[C@@H]2[C@H](O[C@@]3(C)O)[C@@]2(C)C(=O)CC=C12 135874735 OVNGADDROTVNLA-INKMIXMISA-N 306.358 1.587 0 1 DDAF O=C(O)Cc1ccc([C@H]2C(=O)[C@@H]3SC=C[C@H]3NC2=S)cc1 40822609 IYRIFOOVYCNVAK-SCDSUCTJSA-N 319.407 1.895 0 1 DDAF N[C@@H](Cc1ccc(OC(=O)c2ccc(O)cc2)cc1)C(=O)O 95562191 YVYXQUTZASIIIA-AWEZNQCLSA-N 301.298 1.566 0 1 DDAF COCCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1ccc(OC)cc1 299841834 ZUQLXIZWLHPRFF-JKSUJKDBSA-N 304.390 1.517 0 1 DDAF CN[C@@H](c1cccnc1)c1nc2c(S)nc(S)nc2[nH]1 587223408 AIFDAKMMSBDYIC-ZETCQYMHSA-N 304.404 1.634 0 1 DDAF NC(=O)C[C@]1(C(=O)O)CCCc2c1nc1cccc3c1c2CC3 587211457 QPHBEBGNTJDDIR-GOSISDBHSA-N 310.353 1.868 0 1 DDAF O=C(O)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586966888 PUGFSSRCQRVQLA-UHFFFAOYSA-N 318.314 1.755 0 1 DDAF Cc1ccnc2nc(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)[nH]c12 586934903 AMKVYFUVFMKCJR-UHFFFAOYSA-N 319.390 1.948 0 1 DDAF O=[S@](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)CC1CC1 586958939 KGPUHKBRMVNQMB-NRFANRHFSA-N 302.363 1.197 0 1 DDAF NCCOCCOCCc1nc2cc(Cl)c(Cl)nc2[nH]1 587245667 CKPDAQXVRYOZPQ-UHFFFAOYSA-N 319.192 1.799 0 1 DDAF O=C1c2ccc(O)cc2OC(CO)(CO)[C@H]1c1ccc(F)cc1 587359505 YSSZXRXELLKNMM-HNNXBMFYSA-N 318.300 1.614 0 1 DDAF Cn1nc(-c2nc3cc(Br)ncc3[nH]2)c(F)c1O 587154269 BFLMRAFEQHYOKT-UHFFFAOYSA-N 312.102 1.966 0 1 DDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(CCN3CCC[C@@H]3C2)N1 962907112 SSLNCMRRJDEWKY-KMFMINBZSA-N 304.365 1.878 0 1 DDAF COC(=O)c1cccc([C@H]2NCCc3nc4ccccn4c32)n1 962987139 URWVZUCEANYKAS-OAHLLOKOSA-N 308.341 1.751 0 1 DDAF O=c1[nH]c2ccccc2c(=O)n1CCNCCCc1ccccc1 13731479 XGNWQSSLVPCRAG-UHFFFAOYSA-N 323.396 1.912 0 1 DDAF COc1cccc(CC[C@](N)(C(=O)O)[C@H]2C[C@@H]2C(=O)O)c1OC 13777485 BUDOMGZVRRGHJH-XMZIXOGTSA-N 323.345 1.139 0 1 DDAF COc1cc(CCC(=O)N2CCC=CC2=O)cc(OC)c1OC 14658388 WAGZSQGCUXDBOA-UHFFFAOYSA-N 319.357 1.960 0 1 DDAF biogenic,in-vitro 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CNS(=O)(=O)c1cc(-c2nc3cc(C)nc(C)c3[nH]2)n(C)c1 586947561 SIASQTQSARQSKF-UHFFFAOYSA-N 319.390 1.488 0 1 DDAF C[C@@H]1C[C@@H](C)[C@@]2(NCCc3ccc(C(=O)N(C)C)cc32)C1=O 962928958 UYHOEWBHWUOTPT-FMTVUPSXSA-N 300.402 1.974 0 1 DDAF CNC(=S)NNc1ncnc2c1ncn2-c1ccc(C)cc1 5553464 QNURNQJOGPWIGI-UHFFFAOYSA-N 313.390 1.545 0 1 DDAF CCCN1C(=O)c2ccccc2[C@H](CC(=O)NC(=O)OC)C1=O 13601374 OHXDPJLFQSQDKE-LBPRGKRZSA-N 318.329 1.435 0 1 DDAF COC(=O)C[C@@H](C(C)=O)c1cc(=O)c2c(O)cc(O)cc2o1 14691865 LUSYBMBHUGHWAK-VIFPVBQESA-N 306.270 1.440 0 1 DDAF biogenic,in-vitro CN(C)Cc1ccc(-c2nc3cncc4c3n2CCNC4=O)cc1 1857620583 OTJJFMUTRNDGRE-UHFFFAOYSA-N 321.384 1.903 0 1 DDAF C[C@@H]1OC(=O)C=C[C@H](O)[C@H](O)CCCCCCCC[C@H]1O 2356334900 OXTXYWGSTRVDDS-YJNKXOJESA-N 300.395 1.691 0 1 DDAF Cc1c(Sc2ccccc2)n(COCCF)c(=O)[nH]c1=O 6520181 QRLWADJMGAZCRA-UHFFFAOYSA-N 310.350 1.940 0 1 DDAF O[C@@H]1[C@H](NCC2CCCCC2)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1 2356296274 LBFBYZLLIJJZRO-LJIZCISZSA-N 307.394 1.079 0 1 DDAF 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587616624 LCAGXCOQBGGICZ-JJRVBVJISA-N 316.309 1.466 0 1 DDAF O=C(O)C[C@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587529893 RRNYISSDCWFYRV-INIZCTEOSA-N 304.298 1.829 0 1 DDAF CCOC(=O)C(=O)C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443367 UWVVSUWHMITYGS-PIGZYNQJSA-N 318.325 1.724 0 1 DDAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(C(=O)OC)c(OC)c2[nH]1 587235912 SGLUISYREUCRKE-BDAKNGLRSA-N 303.318 1.208 0 1 DDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3ncncc3[nH]2)c1 586935751 KPJIOTITZKMDLI-UHFFFAOYSA-N 306.351 1.035 0 1 DDAF CC(C)CNC[C@@]1(C)NCCc2ccc(C(=O)N(C)C)cc21 962921800 DXVJXYZGMNHRCW-GOSISDBHSA-N 303.450 1.995 0 1 DDAF O=C(Nc1ccco1)N[C@H]1CCN(c2ncnc3c2CCC3)C1 1772581260 VBHXKQCYNKZIKU-NSHDSACASA-N 313.361 1.959 0 1 DDAF CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl 13645240 XNNRYJDFIFYKET-MLBAOAEZSA-N 302.802 1.721 0 1 DDAF O=C1C[C@]2(C(=O)N1)c1ccccc1C(=O)N2Cc1ccccc1 13651416 DSBMTCRNWZVGOQ-GOSISDBHSA-N 306.321 1.584 0 1 DDAF O=C1[C@H]2C(=O)N3CC=C[C@]45CC[C@@]6(Nc7ccccc7[C@@]26[C@@H]34)[C@H]1C5 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REMXRXWOSHEMEB-LURJTMIESA-N 302.260 1.391 0 1 DDAF CCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@H](C)CN2 82212386 VBIBDSLYGMANRB-SECBINFHSA-N 318.333 1.252 0 1 DDAF COCCn1c(=O)c(NCC(C)C)c2n(c1=O)C[C@@H](C(C)C)N2 82224153 CLGHOEKTHLBBDT-LBPRGKRZSA-N 324.425 1.174 0 1 DDAF NC(=O)COc1cnc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 143501022 JSLVXZOEMYYMOI-CQSZACIVSA-N 324.258 1.724 0 1 DDAF COc1cc2c3c(c1)O[C@H]([C@@H]1C[C@H](OC)O[C@@H]1OC)[C@@H](C2)C3=O 587455949 RHTRTRPYXDQGJJ-XEMVUTCWSA-N 320.341 1.793 0 1 DDAF CCS(=O)(=O)c1cccc(Cc2nc3cnnc(O)c3[nH]2)c1 586921179 FARARKUBGJRRSO-UHFFFAOYSA-N 318.358 1.443 0 1 DDAF S=C1NN[C@@H]([C@@H]2NCCc3cccc(-c4ccccc4)c32)N1 962661888 LACGPGJEAZVVKC-CVEARBPZSA-N 310.426 1.849 0 1 DDAF CC(=O)N1CCCC[C@H]1c1nc2ccc(F)c(C(N)=O)c2[nH]1 1857534938 LNLNHIKWLHQPOH-NSHDSACASA-N 304.325 1.874 0 1 DDAF CC(=O)N[C@H]1CCN(C(=O)[C@@]2(C)CON=C2c2ccccc2)C1 234315 MGZKMRZFSOQGCL-YOEHRIQHSA-N 315.373 1.164 0 1 DDAF C[C@H](CCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O 2356345236 MZJGOAYSXTVLMG-XYFZXANASA-N 316.394 1.840 0 1 DDAF C[C@@H]1CCCC[C@H]1NS(=O)(=O)CCNC(=O)c1ccccc1 4940906 URSWRMPSHOZJDD-UKRRQHHQSA-N 324.446 1.915 0 3 DDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2OC)[C@H]3C1)OCO5 2356382257 UKSCMUVGDNAJMN-IEGACIPQSA-N 315.369 1.841 0 1 DDAF Cc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)C2CCOCC2)cc1 2356286131 UCKXXDYHOVZSCG-MWDXBVQZSA-N 319.401 1.116 0 1 DDAF CCN1CCN(C(=O)[C@@H]2CC(c3ccccc3OC)=NO2)CC1 20328024 RRVMRFKGSATQPG-INIZCTEOSA-N 317.389 1.352 0 1 DDAF N[C@@H](C(=O)N1CC[C@@H]1C(=O)c1nccs1)C1CCCCC1 28395540 VLSATKQZHMWESQ-VXGBXAGGSA-N 307.419 1.834 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc(-c3cn[nH]n3)c(F)c2)C(=O)O1 28818893 UHVXVXVYVZTMQH-JTQLQIEISA-N 319.296 1.072 0 1 DDAF O=C(/C=C/n1cnc(-c2cccc(Cl)c2)n1)OC1CNC1 115886047 YRGDGEZHLWOGQS-SNAWJCMRSA-N 304.737 1.584 0 1 DDAF COCCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)CCN2 82204604 PRKXYHZRIGOEAJ-UHFFFAOYSA-N 322.409 1.074 0 1 DDAF CC[C@@H](C)CNc1nc(N2CCC(C(N)=O)CC2)ncc1C 82203189 YUJCKENJDMEXIX-LLVKDONJSA-N 305.426 1.945 0 1 DDAF COc1cc(O)cc2c1C(=O)[C@H](O)[C@@H](c1cc(O)cc(O)c1)O2 238789235 NDNQCMSJAHWWDH-JKSUJKDBSA-N 318.281 1.489 0 1 DDAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586886302 FIHQOPQJZIJSCE-SFYZADRCSA-N 324.642 1.714 0 1 DDAF CCOC(=O)/C(=C\N(C)C)c1nc2nc(O)nc(O)c2cc1C 587369628 MKPUIDSEIBFHQW-YFHOEESVSA-N 318.333 1.210 0 1 DDAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(Br)c(O)c2[nH]1 587233884 BGWCEYXMJQHJSB-RITPCOANSA-N 310.151 1.881 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(CC(=O)NC(C)(C)C1)[C@@H](C2)C3=O 587438472 FXQZELRRVLIUPU-APPDUMDISA-N 301.342 1.870 0 1 DDAF CC(=O)N[C@H](Cc1nc2c[nH]c(=N)[nH]c-2n1)c1ccc(C)cc1 587217427 WBTBCQLSAVDQTA-GFCCVEGCSA-N 310.361 1.445 0 1 DDAF Cc1c2c(nn1C)[C@](C)(CCc1ccco1)N[C@@H](C(=O)O)C2 962708544 JANMQHGJQMSMRP-CJNGLKHVSA-N 303.362 1.768 0 1 DDAF Cc1cc2c(cc1F)[C@]1(CCC[C@@H]3[C@H](C(=O)O)NC[C@@H]31)NCC2 962094499 SXEPEUCZNYPQKG-ZKNMIIFVSA-N 318.392 1.948 0 1 DDAF CCOC(=O)N1CCN(C(=S)SC(=S)N(C)C)CC1 1857635674 LWSKUFHWJGQSSR-UHFFFAOYSA-N 321.493 1.625 0 1 DDAF Cc1ccc(-c2c[nH]nc2S(=O)(=O)Cc2nnc(N)o2)cc1 1772616408 VTLWNLUDONJILT-UHFFFAOYSA-N 319.346 1.324 0 1 DDAF CC(C)NC[C@H](O)COc1ccc(CC2(C)OCCO2)cc1 169324611 KBXWOBOAINOTSM-HNNXBMFYSA-N 309.406 1.730 0 1 DDAF CCC(=O)NCc1ccc(OC[C@@H](O)CNC(C)C)c(OC)c1 169335428 UBZISNIXWVRQPU-AWEZNQCLSA-N 324.421 1.459 0 1 DDAF CC(=O)c1ccccc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 169691147 KRSGOHOGXBDPAJ-REWJHTLYSA-N 303.314 1.706 0 1 DDAF c1cnc2c(c1)CCC[C@@H]2N(Cc1ccncn1)N1CCNCC1 1857753548 ILURUIIQIAMAGZ-KRWDZBQOSA-N 324.432 1.571 0 1 DDAF CN(C)C(=O)[C@H](CC(=O)NCc1ccccc1Cl)N(C)C 101729764 LHZCEWISWZNXAO-ZDUSSCGKSA-N 311.813 1.365 0 1 DDAF Nc1ccnc(NCCc2ccc(OP(=O)(O)O)cc2)n1 29567130 JTAYIVWOJFEPLW-UHFFFAOYSA-N 310.250 1.185 0 1 DDAF COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@](C)(OC)[C@H]1O 2356482218 IUDMAMVHFAQEQG-OFQRWUPVSA-N 320.297 1.166 0 1 DDAF COc1ccc2c(c1)O[C@@H]1[C@@H]3C=C[C@@H](OC)C=C3OC[C@@]21O 2356498489 AUDQHYJEGIEFSB-YNSJJWNHSA-N 302.326 1.759 0 1 DDAF C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@H](C)CO)c1ccccc1 61921617 PNKKGRVSYMOJCT-MNOVXSKESA-N 316.361 1.011 0 3 DDAF CC(C)C[C@H](N/C=C1/N=C(c2ccccc2)OC1=O)C(=O)O 34172176 RFHVGCISGWNPBV-OQZOHAQUSA-N 302.330 1.920 0 1 DDAF CSC1=N/C(=C\c2ccccc2)C(=O)N1CN1CCOCC1 31872355 CUFSJHFIXYPSCY-KAMYIIQDSA-N 317.414 1.878 0 1 DDAF CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@]3(CC5)C1 40723243 JJPKOHLYPMWFSD-FZDIXFNVSA-N 313.397 1.980 0 1 DDAF CC(=O)[C@@H]1[C@@H](c2ccc(C)o2)NC(=O)N[C@]1(O)C(F)(F)F 299873010 NLVSWFSIJOLQHT-FXPVBKGRSA-N 306.240 1.398 0 1 DDAF COc1ccccc1CC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1 299850953 PYEPJDBHQOCWNW-RDJZCZTQSA-N 305.374 1.380 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2c(F)cnc(Br)c2[nH]1 586888606 IZNNSPXQNXQCPB-BYPYZUCNSA-N 318.102 1.238 0 1 DDAF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c(=N)[nH]c1=N)CC2=O 587472526 JFSZMIFUUOHBGE-ZDUSSCGKSA-N 314.345 1.666 0 1 DDAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2c(N)ccnc2[nH]1 587232572 ZSAUKUCJZRUGMX-QWRGUYRKSA-N 317.393 1.577 0 1 DDAF Cc1c(C(=O)O)oc2c1-c1nc3nc(O)nc(O)c3cc1CC2 587561642 UPRXSOIYXVKSLO-UHFFFAOYSA-N 313.269 1.801 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3nc(Cl)c[nH]c-3n2)c1 587260613 WCSULORZNQCKJF-VIFPVBQESA-N 316.752 1.299 0 1 DDAF CN1CCN(C(=O)n2ncc3ccc(Cl)cc3c2=O)CC1 587655152 UGDIZVXKKQEQQD-UHFFFAOYSA-N 306.753 1.265 0 1 DDAF CC(=O)O[C@@H]1CCC(=O)CO[C@@]1(C)CCC[C@H](C)C(=O)O 27885107 FCAPRQWXNWVOPO-ZBINZKHDSA-N 300.351 1.947 0 1 DDAF COc1ccccc1C(=O)N1CCN2[C@@H](CN(C)CC2(C)C)C1 2356302866 HGZJOQDHIXMBAE-AWEZNQCLSA-N 317.433 1.546 0 1 DDAF C[C@@H]1C(=O)O[C@@H]2C[C@H]3[C@H](CCC[C@H]3O)[C@@]3(CCC(=O)OC3)[C@H]12 2356375495 FQIJIXDHDJNSIE-TVYJBHTOSA-N 308.374 1.668 0 1 DDAF CCc1cc(NCC2(O)CCN(C)CC2)nc(N2CCCC2)n1 32581763 SQXWSFSRRGIRCG-UHFFFAOYSA-N 319.453 1.508 0 1 DDAF COc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)[C@H](O)[C@H]2O 14643139 GTCSLCFHBRXPGV-BFHYXJOUSA-N 304.298 1.634 0 1 DDAF biogenic Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N(C)CCO)c1 199355234 AEQUDJFWZPQAGW-UHFFFAOYSA-N 302.334 1.035 0 3 DDAF Cc1ccc(N2C[C@H]3OCC[C@H]3[C@H](C(=O)NC3CCC3)C2)nn1 96092221 IHWCFESUUXRDKH-RRFJBIMHSA-N 316.405 1.295 0 1 DDAF C[C@@H]1CCn2cc(nn2)COC[C@@H](Cc2ccccc2)NC1=O 95898347 KNXCXNPVRYAHOS-UKRRQHHQSA-N 314.389 1.562 0 1 DDAF CO[C@H]1C=CC2=CCN3C(=O)Cc4cc5c(cc4[C@]23C1)OCO5 238734681 ZOMCRJXCTCOYFV-UGSOOPFHSA-N 311.337 1.910 0 1 DDAF Cc1noc([C@H]2C[C@H]3CCN(c4nnc(C)s4)C[C@@H]3O2)n1 299842930 KIMDNVITJMPJNI-MXWKQRLJSA-N 307.379 1.894 0 1 DDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(C(=O)O)N1 587827064 NDHTWAATHFVSLB-INWYIAFRSA-N 318.142 1.395 0 1 DDAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1ccncc1O)NCC2 962927213 FBLKCWDZZPKNOC-GOSISDBHSA-N 311.385 1.898 0 1 DDAF N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1 208912227 HVUCUDQSNADOAT-OAHLLOKOSA-N 319.405 1.643 0 1 DDAF O=C(O)c1nc(O)nc(O)c1CCc1cnc2ccccc2c1 1772580466 JKYADSZAEMQQTO-UHFFFAOYSA-N 311.297 1.919 0 1 DDAF NS(=O)(=O)c1ccc(C(=O)NCSc2ccccc2)cc1 13601477 USAGCQZMHUXNIZ-UHFFFAOYSA-N 322.411 1.814 0 1 DDAF COc1cc(/C=C/C(=O)N2CCCC2=O)cc(OC)c1OC 204964190 YLCDYVPFKMKRKE-VOTSOKGWSA-N 305.330 1.875 0 1 DDAF Fc1cccc(N=c2nc(N3CCOCC3)c3nc[nH]c3[nH]2)c1 1857760053 ATXCPBSNGKDZOO-UHFFFAOYSA-N 314.324 1.494 0 1 DDAF O=C(c1cnccn1)N1CCC2(CC1)CN(c1ccncc1)C2 3956154 URJFKWHQSQMSLG-UHFFFAOYSA-N 309.373 1.614 0 1 DDAF O[C@H](CNCCNC[C@H](O)c1ccccc1)c1ccccc1 23480264 RPXUDHUFCSEXMO-HDICACEKSA-N 300.402 1.633 0 1 DDAF OCCc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103302951 VHAPEQORRZDNKC-UHFFFAOYSA-N 306.272 1.928 0 1 DDAF CCNC(=O)[C@]1(C)CCN(Cc2ccc(C(=O)OCC)o2)C1 61927994 MDEAJERZQABXPX-MRXNPFEDSA-N 308.378 1.804 0 3 DDAF OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)cc(Cl)nc32)C[C@@H]1O 26570485 AUJHFUGPDUUDRO-HOSYDEDBSA-N 324.768 1.300 0 1 DDAF CNC1=NC(=O)[C@H]([C@@H](CC(=O)O)c2c[nH]c3ccccc23)O1 28771092 CGAMIOXQHQFBNX-ZANVPECISA-N 301.302 1.227 0 1 DDAF CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O 69486138 PITVQFJBUFDJDD-RIEGTJTDSA-N 317.389 1.653 0 1 DDAF endogenous,in-vitro CN1C(=O)[C@H](Cc2ccccc2)NC(=O)N[C@@H]1Cc1ccccc1 40575531 BCGIXNWLTCPXLE-IRXDYDNUSA-N 323.396 1.938 0 1 DDAF CCc1n[nH]c([C@H]2CN(C(=O)Cc3cccs3)CCO2)n1 89289765 VLIVZZYADMUDFQ-LLVKDONJSA-N 306.391 1.571 0 1 DDAF CCc1n[nH]c([C@@H]2CN(C(=O)Cc3cccs3)CCO2)n1 89289764 VLIVZZYADMUDFQ-NSHDSACASA-N 306.391 1.571 0 1 DDAF Nc1scc2c(C(=O)O)nn(-c3ccc(F)cc3)c(=O)c12 84690981 LXKJTDVHWVUZAR-UHFFFAOYSA-N 305.290 1.867 0 1 DDAF Cc1cc(C)c2c(N3CCN(C(=O)N(C)C)CC3)ncnc2n1 95522376 LNYDRTXMSBCHFT-UHFFFAOYSA-N 314.393 1.445 0 1 DDAF NC1=N[C@]2(CO1)c1cc(-c3cncnc3)ccc1OCC21CC1 149322461 GQFYFTNDSLXGAN-QGZVFWFLSA-N 308.341 1.856 0 1 DDAF CN1[C@@H](Cn2cccn2)C[C@H]2CN(Cc3ccccn3)CC[C@H]21 299842666 IJJKJQMHIOEMNT-CGTJXYLNSA-N 311.433 1.873 0 1 DDAF OCc1ccc(F)c(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587140108 GLHIOXNPFWSFPU-UHFFFAOYSA-N 310.292 1.837 0 1 DDAF N=c1[nH]cc2nc([C@@H](CN)Cc3ccc(Cl)cc3)nc-2[nH]1 587069292 IARAUBGARUFSQZ-SECBINFHSA-N 302.769 1.655 0 1 DDAF CCOCCOCc1nc2ccc(C(=O)OC)c(OC)c2[nH]1 587778760 OXKCPZRUESXUTN-UHFFFAOYSA-N 308.334 1.911 0 1 DDAF O=C(NCc1ccccc1)[C@@H]1C(=O)c2cccc3c2N(CC3)C1=O 957743297 YIRHPLNRYBWDQW-HNNXBMFYSA-N 320.348 1.705 0 1 DDAF CCc1cc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)ncn1 169010484 SIHGUEVRZJJKQU-UHFFFAOYSA-N 324.266 1.723 0 1 DDAF CCCn1nc(Oc2nc(NCC)cc(OC)n2)ccc1=O 531549 XPJNLXARUSSDAK-UHFFFAOYSA-N 305.338 1.676 0 1 DDAF O=C(N1CCOCC1)N1CCN(c2ccc(Cl)nc2)CC1 103230804 LZILQUNTXWVUIA-UHFFFAOYSA-N 310.785 1.309 0 1 DDAF N[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 26153981 JMTRETSMUZMYSV-SNVBAGLBSA-N 313.357 1.572 0 1 DDAF CCNC(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1ccc(OC)cc1 2356294061 DGNBUUSAQBMSAY-CABCVRRESA-N 319.405 1.083 0 1 DDAF COCCN1C(=O)CO[C@@H]2CN(CCCc3ccccc3)C[C@@H]21 2356475787 PYENYHOLAUJHER-DLBZAZTESA-N 318.417 1.177 0 1 DDAF Cc1ccc2c(c1)N1C(=O)OC[C@H]1CCN(C(=O)CN(C)C)C2 2356594525 BOIPYVPDNKIMEC-CQSZACIVSA-N 317.389 1.614 0 1 DDAF COc1cc2c(cc1O)CCN1C=c3c4c(ccc3=C[C]21)OCO4 2356836627 AKFDXBUSIQARPC-UHFFFAOYSA-N 322.340 1.100 0 1 DDAF C[C@@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1N)C(=O)O 40861923 ISWRHSISWGSEJW-ZCFIWIBFSA-N 304.331 1.157 0 1 DDAF CN(CCN)C(=O)c1cc(-c2ccccc2)sc1NC(N)=O 40848577 UMSXQTWXTNELRU-UHFFFAOYSA-N 318.402 1.936 0 1 DDAF COc1cc2c(cc1OC)[C@H](CC(=O)N1CCNCC1)CC2 40867292 LIIMBABPGIRKGX-ZDUSSCGKSA-N 304.390 1.556 0 1 DDAF COC(=O)CCNc1nc(N2C[C@@H](C)O[C@H](C)C2)ncc1C 82203893 NCPUTULLKIMJOC-VXGBXAGGSA-N 308.382 1.374 0 1 DDAF O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1ccccc1-2 142850897 RFTGHRMNRSHWBL-ZDUSSCGKSA-N 314.341 1.261 0 1 DDAF CN1C[C@@H]2CC3=C[C@@H](C(=O)CC3)[C@H]3C=C(CCC3=O)C[C@@H]1CN2 238752284 IKEHAWAEPHQJSM-YLFCFFPRSA-N 314.429 1.863 0 1 DDAF COc1cc2c(cc1OC[C@@H](O)CNC(C)C)C(=O)[C@H](C)OC2 96908370 AUFJSFDAJXGADA-AAEUAGOBSA-N 323.389 1.534 0 1 DDAF CCCC[C@@H](NC(=O)[C@@H]1CC(Br)=NO1)C(=O)O 299821380 LMENELYYVPMRDF-RQJHMYQMSA-N 307.144 1.243 0 1 DDAF NS(=O)(=O)c1cccc2nc(-c3ncccc3Cl)[nH]c12 587064637 FCGCLXWMQYSXDN-UHFFFAOYSA-N 308.750 1.926 0 1 DDAF CN(C)C(=O)c1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1 586914194 WGKMHOCIZIQLOI-CQSZACIVSA-N 303.362 1.725 0 1 DDAF NS(=O)(=O)c1ccc2nc(COc3ccc(F)cc3)[nH]c2c1 587169285 APZITVUFCUBQET-UHFFFAOYSA-N 321.333 1.928 0 1 DDAF O=C1NC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2C1=O 13683199 LSDAZQSCMLSVKU-UHFFFAOYSA-N 312.256 1.531 0 1 DDAF Cc1nn(C)c2c1C(c1c(F)cccc1F)=NCC(=O)N2C 169335512 PTYKFUOTRYEEMO-UHFFFAOYSA-N 304.300 1.821 0 1 DDAF NC(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1cccnc1 1857747733 VBSSYWASDNPWMP-UHFFFAOYSA-N 306.325 1.989 0 1 DDAF O=C(O)CC[C@H](C[P@](=O)(O)CNc1ccccc1)C(=O)O 2022564 RGKXFQRASRKMLR-SNVBAGLBSA-N 315.262 1.892 0 1 DDAF NC(=O)C[C@H]1C[C@@H](C[C@@H]2CCC(=O)N2)C[C@@H](Cc2c[nH]cn2)C1 3779121 JXTXGDGLJYWSLI-CRWXNKLISA-N 318.421 1.529 0 1 DDAF C[C@H](C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)N1CC[C@@H](F)C1 101111708 ZFNDDTOHDPHZON-PRPKRLDHSA-N 310.413 1.475 0 1 DDAF CC(C)Nc1nc(-c2ccc(N)c(N)c2)cc2ncn(C)c(=O)c12 115625049 PMTQTESUVISLKW-UHFFFAOYSA-N 324.388 1.980 0 1 DDAF COc1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cn1 115625582 ODPCGDZYDQYJQG-UHFFFAOYSA-N 323.356 1.973 0 1 DDAF CCSCCS(=O)(=O)c1c(-c2ccccc2)no[n+]1[O-] 35788128 JFPWTLRXZSXGKV-UHFFFAOYSA-N 314.388 1.502 0 1 DDAF COC(=O)C(=O)CC(=O)c1cccn1Cc1ccc(F)cc1 137543834 BFBAOTVZHHOALZ-UHFFFAOYSA-N 303.289 1.990 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)NCCc1ccccc1 195397357 JRCKSICHGNOIBW-SRABZTEZSA-N 324.380 1.152 0 1 DDAF COCCc1ncc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cn1 92061603 GQLZSFUJRWIMRN-UONOGXRCSA-N 307.394 1.454 0 1 DDAF O=C(CCN1CCN(C(=O)C2CC2)CC1)NC1CCCCC1 96271343 QFEABEHCPHKCPD-UHFFFAOYSA-N 307.438 1.380 0 1 DDAF NS(=O)(=O)c1ccc(-c2cn(-c3ccccc3)nn2)s1 96913522 UOARDPLCODJNDR-UHFFFAOYSA-N 306.372 1.643 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(Cl)cnc3[nH]2)c1 587260090 NLEOLDKRXQTFDR-NSHDSACASA-N 315.764 1.953 0 1 DDAF Nc1cc2c(cc1-c1ccc3c(O)nc(O)nc3n1)OCCO2 587555049 NDKOPDCUKPAUCZ-UHFFFAOYSA-N 312.285 1.456 0 1 DDAF CN(C)S(=O)(=O)CCc1nc2cc(F)c(F)c(F)c2[nH]1 586932282 ZETKJWZWGMOREP-UHFFFAOYSA-N 307.297 1.414 0 1 DDAF CC(=O)N1C(=O)[C@H](C)[C@H]2[C@@H]1CCN2C(=O)OCc1ccccc1 169369436 GLWBEGURQKCXAV-UGFHNGPFSA-N 316.357 1.791 0 1 DDAF O=c1/c(=C\c2ccccc2)sc2n1CN(c1ccccc1)CN=2 297899 NHBNLSULIWRYBK-LFIBNONCSA-N 321.405 1.793 0 1 DDAF O=C(O)C[C@@H]1CCC(=O)[C@@H]1CCCCCOS(=O)(=O)O 2356341985 CJUJDLFIAYZPPV-VHSXEESVSA-N 308.352 1.436 0 1 DDAF CC(=O)NCCNc1ncncc1-c1ccccc1CN(C)C 4265637 MCKXXEGLIKWKJH-UHFFFAOYSA-N 313.405 1.753 0 1 DDAF Brc1ccc(-c2cc(Cc3nnn[nH]3)[nH]n2)cc1 28522326 WPJBAIAESQUWDG-UHFFFAOYSA-N 305.139 1.943 0 1 DDAF CC[C@H](C)C[C@H](C)C=C[C@@H]1OC2=C(C(=O)O[C@@H]2C)[C@@H](O)[C@H]1O 2356499239 ZDQYHGQAFAMSQQ-OFVCQEMXSA-N 310.390 1.935 0 1 DDAF N[C@@H](Cc1c(CCC(=O)O)ccc(Cl)c1Cl)C(=O)O 72122748 KGGHYBSRORSCJB-VIFPVBQESA-N 306.145 1.965 0 1 DDAF COc1cc(C[C@H](O)Cc2c(O)cc(O)cc2OC)ccc1O 15113818 NFEPMBMLMVYLAD-NSHDSACASA-N 320.341 1.967 0 1 DDAF biogenic NC(=O)c1ccc2[nH]c3ncnc(N4CCC[C@@H](N)C4)c3c2c1 34052342 LHVGTXVDAWUUEL-SNVBAGLBSA-N 310.361 1.138 0 1 DDAF N=C(N)c1ccc(-c2cnc(-c3ccc(C(=N)N)cn3)s2)nc1 49784440 NHZWGKGWLXLXMA-UHFFFAOYSA-N 323.385 1.835 0 1 DDAF Cc1c(CCN2CCN(C)CC2)c(=O)oc2cc(O)cc(O)c12 96914060 FQGURWFAMLSRFG-UHFFFAOYSA-N 318.373 1.303 0 1 DDAF C/C(=C\CC[C@@]1(C)OC(=O)[C@H]2[C@@H](C)CC(=O)[C@]21O)CCCO 238771615 HTENAHYQRMBCHT-PIZPKPQDSA-N 310.390 1.757 0 1 DDAF O=C(Cc1ccc(Cl)cc1)[C@@H]1Cc2cncn2C(=S)N1 299820710 DMKGRHALUCQBAU-LBPRGKRZSA-N 305.790 1.996 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccn1S(C)(=O)=O)O2 587409590 MSZHMAZGWMVYMZ-CQSZACIVSA-N 320.370 1.893 0 1 DDAF CN(C)C(=O)c1ccc2nc(C[S@@](=O)CC3CC3)[nH]c2c1 586958407 FNCSCGLVCXCVJQ-NRFANRHFSA-N 305.403 1.923 0 1 DDAF O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccccc2C1 14949287 XPBPXSHSZZUSRN-HOTGVXAUSA-N 313.401 1.129 0 1 DDAF O=C(NC1CC1)c1nc2cccnn2c1-c1ccc2ncnn2c1 1857555881 KZFDLYSKEWBCTB-UHFFFAOYSA-N 319.328 1.331 0 1 DDAF N=c1[nH][nH]c2ccc(NC(=O)c3ccccc3-n3cnnn3)cc12 1857586874 STPYXVZJJSLSLL-UHFFFAOYSA-N 320.316 1.203 0 1 DDAF COCCOC1CCN(c2nc3c(cc2C)C(=O)NC3)CC1 1857639229 HLOQGXFVOPUHQB-UHFFFAOYSA-N 305.378 1.265 0 1 DDAF Nc1ncnc2c1ncn2C[C@H](O)COc1ccc(Cl)cc1 1442676 QDKSGMFQBBGRGA-JTQLQIEISA-N 319.752 1.502 0 1 DDAF O=C(O)C[C@H]1CCC(=O)[C@H]1CCCCCOS(=O)(=O)O 2356341986 CJUJDLFIAYZPPV-ZJUUUORDSA-N 308.352 1.436 0 1 DDAF N#CNC(=N)CCSCc1ccc(CN2CCOCC2)o1 27992217 XIGHMLMETUNWDV-UHFFFAOYSA-N 308.407 1.783 0 1 DDAF CCCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 39029982 RYAZZWWVNUWKNB-AWEZNQCLSA-N 316.405 1.378 0 1 DDAF in-vivo CN1CCN(c2ccnc(N(C)CCCCCCN)n2)CC1 72136802 IZPCBAXDLMVATR-UHFFFAOYSA-N 306.458 1.184 0 1 DDAF CCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)CCN2 82204450 LFCCGNUCCSFKGK-UHFFFAOYSA-N 316.361 1.163 0 1 DDAF C[C@@H]1CCc2cnnn2COC[C@H](Cc2ccccc2)NC1=O 95662023 VNUHLJCCCHJURR-HIFRSBDPSA-N 314.389 1.562 0 1 DDAF CC(C)(C)C(=O)N1C[C@@H]2COC[C@]2(c2nnc(C3CC3)o2)C1 96111155 QBLZETYBTVYNBZ-BDJLRTHQSA-N 305.378 1.720 0 1 DDAF Nc1nc(O)c2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2n1 587085034 XCBYCSJZJSKWQM-UHFFFAOYSA-N 302.725 1.769 0 1 DDAF Nc1ccc([C@H]2CC(=O)Cc3nc4nc(O)nc(O)c4cc32)cc1 587555554 QGRHEVNARSCJGJ-LLVKDONJSA-N 322.324 1.665 0 1 DDAF CS(=O)(=O)c1ccc2nc([C@@H](O)C3CCOCC3)[nH]c2c1 586916115 KKSMLSJWCCVYDQ-ZDUSSCGKSA-N 310.375 1.426 0 1 DDAF CC(=O)CSc1nc2sc3c(c2c(=O)n1N)CC[C@@H](C)C3 958059128 ITAFJGZPOCGXFT-SSDOTTSWSA-N 323.443 1.978 0 1 DDAF CN1C=CN(CCNS(=O)(=O)c2ccccc2)C1=CN=O 1857563051 NNAZQQGJCRGFQJ-UHFFFAOYSA-N 308.363 1.249 0 1 DDAF CCCS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 1772648663 JXXOAWDMPAWACX-TXEJJXNPSA-N 322.434 1.998 0 1 DDAF O[C@]12[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3[C@@H]([C@H]6[C@H]51)N2Cc1ccc2c(c1)OCO2 169291629 AVNYJOIRGGOFFW-UTLAZRNESA-N 309.365 1.676 0 1 DDAF CCS(=O)(=O)c1ccc(Cl)cc1-c1[nH]c(=O)[nH]c1O 169712833 RIKSFXCJLZYUBU-UHFFFAOYSA-N 302.739 1.523 0 1 DDAF CCOC(=O)/C(C(=O)Nc1ccc(F)cc1)=C(/N)N1CCCC1 1655331 FYPQRTNIWFKLGP-YPKPFQOOSA-N 321.352 1.593 0 1 DDAF Cn1c(=O)s/c(=N\c2ccc(Br)cc2)n1C 103190507 OCOQQWUDKHLFIE-XFXZXTDPSA-N 300.181 1.780 0 1 DDAF CCCCO/C(O)=C1\C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@@]12O 101631718 YPOGAAJRZTYDQB-DDDPSPMYSA-N 317.341 1.820 0 1 DDAF O=C1CO[C@H]2CN(c3ncccn3)C[C@@H]2N1CC1CCCCC1 2356770443 RJSSUOKHZATAHI-GJZGRUSLSA-N 316.405 1.473 0 1 DDAF COc1ccc(CNS(=O)(=O)CCNCc2ccco2)cc1 61931099 WHIPDXBIAKUEOX-UHFFFAOYSA-N 324.402 1.497 0 3 DDAF Cn1nnc2c3c(ccc21)c(=O)c(C(=O)O)cn3CC1CCC1 66157220 PFFSPKRDCXDZJF-UHFFFAOYSA-N 312.329 1.782 0 1 DDAF OCc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 210726994 WSFKANMHWWIKSD-UHFFFAOYSA-N 310.357 1.954 0 1 DDAF CC(C)CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O 71318347 KYWXBZYPCBPDQH-LBPRGKRZSA-N 300.399 1.818 0 1 DDAF O=C(NC1CCCCC1)N1CCn2c(nnc2[C@H]2CCCN2)C1 71985324 IOWFDGCDIIVLSV-CYBMUJFWSA-N 318.425 1.561 0 1 DDAF CCN1CCN(c2ncc(C)c(N[C@@H]3CCSC3=O)n2)CC1 82212827 XJQUBSAWMCHBFU-GFCCVEGCSA-N 321.450 1.371 0 1 DDAF CN(Cc1ccccc1)C(=O)CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O 195368783 DWYPJIKTXWWTQT-SRABZTEZSA-N 324.380 1.452 0 1 DDAF O=C(O)c1ccn(S(=O)(=O)c2ccc3ccccc3c2)n1 95556275 FPDIRYSVRRMUAV-UHFFFAOYSA-N 302.311 1.972 0 1 DDAF O=S(=O)(C1CC1)N1CC[C@H]2[C@@H]1CCN2Cc1cccs1 299842731 JLIXLLHQVXKCRO-KBPBESRZSA-N 312.460 1.889 0 1 DDAF CNC(=O)CN1CC[C@H]2CN(C(=O)c3cccc(C)c3)C[C@@H]2C1 299842692 IUEIBHUXIZGBRG-HOTGVXAUSA-N 315.417 1.135 0 1 DDAF COC(=O)[C@H]1COCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587408025 GLHIWSHRYMFEEC-BDJLRTHQSA-N 305.330 1.491 0 1 DDAF Oc1nc(O)c2ccc(-c3cccc(OC[C@H]4CO4)c3)nc2n1 587562918 MTXJZBGTLWNODC-NSHDSACASA-N 311.297 1.881 0 1 DDAF COc1cccc2cc3c(nc12)[C@@H](c1c[nH]nc1C(=O)O)NCC3 963072280 YHDHHIXQQQQVAO-OAHLLOKOSA-N 324.340 1.900 0 1 DDAF CC1(C)NC(=O)c2c(Cl)cc(Nc3cc(N)ncn3)c(=O)n21 1772579942 XRIMGCCVXQKXAF-UHFFFAOYSA-N 320.740 1.054 0 1 DDAF CN1[C@H]2COC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 100939043 OUNSMXJSBSCHSD-CHWSQXEVSA-N 314.389 1.165 0 1 DDAF CCNC(=S)NCCCn1nc(-c2ccccc2)ccc1=O 27298816 LUOVJLKYNIUGJR-UHFFFAOYSA-N 316.430 1.784 0 1 DDAF COc1ccc2c(c1)O[C@@H]1[C@@H]3C=C[C@@H](OC)C=C3OC[C@]21O 2356498484 AUDQHYJEGIEFSB-HOLCONJYSA-N 302.326 1.759 0 1 DDAF C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)N1CCN(C)CC1 2356553586 GVRMNESSQPHQNU-GFCCVEGCSA-N 315.373 1.783 0 1 DDAF CCCn1nc(C2CCNCC2)n(Cc2ccccc2)c1=O 71758877 RFMKMFGXNSCTEL-UHFFFAOYSA-N 300.406 1.970 0 1 DDAF NC(=O)c1c(O)[nH]c2cc(Cc3ccc(F)cc3)cnc2c1=O 40421130 VFRFSNWOJFIQFA-UHFFFAOYSA-N 313.288 1.458 0 1 DDAF CC1(C)C=C(C(=O)NCCNC(=O)c2cccs2)C(C)(C)N1 40639968 AQCPZYVMWPPUPO-UHFFFAOYSA-N 321.446 1.681 0 1 DDAF CCOC(=O)c1c[nH]c2ncnc(-c3ccc(CO)c(N)c3)c12 225209611 AROYAHIHIHHAQG-UHFFFAOYSA-N 312.329 1.876 0 1 DDAF CCCCN1CN2Cc3cc(OC)ccc3[C@@H]2CS1(=O)=O 96020162 FLDATNPTGWEUEY-HNNXBMFYSA-N 310.419 1.955 0 3 DDAF COc1cc(O)ccc1[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O 653714799 MDNDRVOVCSEAMC-HOTGVXAUSA-N 318.281 1.489 0 1 DDAF Cn1nc(-c2nc3ccc(Br)nc3[nH]2)c(F)c1O 587156556 VLALBHPENGFESD-UHFFFAOYSA-N 312.102 1.966 0 1 DDAF N[C@]1(c2nc3c(Cl)c(Br)cnc3[nH]2)CCOC1 587247838 ZQJPBVNEHXZHGW-SNVBAGLBSA-N 317.574 1.948 0 1 DDAF CCOC(=O)c1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2c1 587044577 ZEBYGVVTWMUOGT-LLVKDONJSA-N 305.359 1.644 0 1 DDAF Oc1nc(O)c2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2n1 587177378 GOAOXWXEKUENMW-UHFFFAOYSA-N 316.296 1.565 0 1 DDAF Cn1nccc1[C@@]1(C)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963216984 AVAPADBGJQAPSX-QAPCUYQASA-N 322.368 1.831 0 1 DDAF COCCCn1nccc1[C@H]1NCCc2c(C(=O)O)cccc21 963128991 CXBVIAGXKAUBSQ-INIZCTEOSA-N 315.373 1.853 0 1 DDAF CCN1CC[C@@]2(NCCc3ccc(F)c(C)c32)[C@H](C(=O)OC)C1 962303109 UQTLRKHNBVOANA-KBXCAEBGSA-N 320.408 1.990 0 1 DDAF CN(CCN(C)c1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1 53276569 MMCNWPFZLBEFBO-UHFFFAOYSA-N 324.432 1.827 0 1 DDAF C[C@@H](O)c1onc(-c2cccnc2)c1C(=O)N1CCN(C)CC1 2356303544 XTKHUVPJYIYHKY-LLVKDONJSA-N 316.361 1.178 0 1 DDAF C[C@@H](NC(=O)Cn1ccc(N)nc1=O)c1cccc2ccccc12 36389483 JEQVGDKFPWZJEM-GFCCVEGCSA-N 322.368 1.856 0 3 DDAF O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)CN1CCCCC1 45393387 DJCHWVDAPJYQPQ-HNNXBMFYSA-N 313.401 1.342 0 1 DDAF CCCNC[C@@H](O)COc1c(OC)ccc2c1CO[C@@H](C)C2=O 96908422 MSUXMWMHQCMXIW-NWDGAFQWSA-N 323.389 1.536 0 1 DDAF CNc1ccc(C[C@H]2CCCN(C(=O)c3cnco3)C2)nn1 299851080 XDWLVJOEIPIZKM-LLVKDONJSA-N 301.350 1.601 0 1 DDAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C(=O)O)NC1)CC2=O 587482924 KSLMHTRUJYFGCN-YVEFUNNKSA-N 319.357 1.885 0 1 DDAF COc1ccc(S(=O)(=O)Cc2nc3ccnc(N)c3[nH]2)cc1 586920137 FIZPUPRABOLJNA-UHFFFAOYSA-N 318.358 1.523 0 1 DDAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3C3(CC(O)C3)N12 962661083 HNTVWJJTUDWDNU-SYGMWZTRSA-N 312.369 1.683 0 1 DDAF N[C@H](CN1CCN(c2cnccn2)CC1)c1ccc(F)cc1 198335514 QUGKQTWZURQUFO-OAHLLOKOSA-N 301.369 1.438 0 1 DDAF COc1ccc2ccc(=O)oc2c1C[C@H](OC=O)C(C)(C)O 13334682 MOZZYMSFJXKGGA-ZDUSSCGKSA-N 306.314 1.657 0 1 DDAF biogenic CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N[C@@H]1CC 61958872 GNVWAGHLTUOBJB-GFCCVEGCSA-N 314.363 1.155 0 3 DDAF NC(=O)C[S@@](=O)C[C@@H]1CNCC[C@@H]1c1ccc(Cl)cc1 28467393 HTNCAQKKLWFUAC-SZZPBAKOSA-N 314.838 1.267 0 1 DDAF C[C@@H](O)c1onc(-c2cccs2)c1C(=O)N1CCOCC1 2356736014 YVXFRUIFKRVXMZ-SECBINFHSA-N 308.359 1.929 0 1 DDAF C[C@H]1CC[C@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](C)CC[C@@H]3O)[C@H]12 2356767486 CPNJJSKYGOUCLT-JXFHHAKISA-N 312.362 1.876 0 1 DDAF Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12 33980995 BCJLRYNWJFOABF-UHFFFAOYSA-N 307.317 1.974 0 1 DDAF COC(=O)C1(C(=O)OC)C[C@H]2CON=C2[C@@H]1c1ccccc1 72141354 QVOQGBRUUZCFID-RYUDHWBXSA-N 303.314 1.509 0 1 DDAF CCn1c(=O)c2c(C(=O)OC)c(C(=O)O)cn2c2ccccc21 40631750 JJNQIPAZCLHCPK-UHFFFAOYSA-N 314.297 1.759 0 1 DDAF CC(C)n1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)CCN2 82204514 XYKXNTFTXWSMJI-UHFFFAOYSA-N 316.361 1.334 0 1 DDAF O=C(N1CCOCC1)[C@@]12CCO[C@@H]1CCN(C1CCCC1)C2 96064841 FMNLVZLMPDBKBM-NVXWUHKLSA-N 308.422 1.269 0 1 DDAF CNC(=O)[C@H](c1ccccc1F)N1CCC[C@@H]1C(=O)NC1CC1 299843129 MTFXSEUVBOBDHC-CABCVRRESA-N 319.380 1.356 0 1 DDAF C[C@@H]1Cc2ccc(F)c(Br)c2C(CO)(CO)N1 587825322 GYXVUYXMSGMKLG-SSDOTTSWSA-N 304.159 1.302 0 1 DDAF Cc1ccc2c(ccc3nc(C4[C@H](C(=O)O)[C@H]4C(=O)O)[nH]c32)n1 587970961 PLOQZPNZJZTQTM-RYUDHWBXSA-N 311.297 1.918 0 1 DDAF Cc1cc(C)n([C@H]2CCc3cc4c(O)nc(O)nc4nc3C2)n1 587557475 ILVVFYSPSUDHPH-NSHDSACASA-N 311.345 1.979 0 1 DDAF CNC(=O)CNC(=S)n1nc2cc1Oc1ccc(F)cc1-2 587875421 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CCNC(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1F 2356295953 YUHXRAVWRTVIFB-ZIAGYGMSSA-N 307.369 1.213 0 1 DDAF COc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccc(C)cc2)c1 29313583 RTAFMXFZAXWJCD-UHFFFAOYSA-N 310.317 1.831 0 1 DDAF CC(=CCC=C(C)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O)C(=O)O 2356645052 DDAJBUQQWFXHDM-GVXVVHGQSA-N 311.334 1.117 0 1 DDAF CCCNC(=O)[C@@]1(C)CCN(C(=O)COCc2ccccc2)C1 61896814 MRHYQCOFABNJSN-SFHVURJKSA-N 318.417 1.968 0 3 DDAF O=c1[nH]c(O)nc2cc(-c3ccc(Br)cc3)nn12 96928217 DYSAQJGYDNXBPA-UHFFFAOYSA-N 307.107 1.553 0 1 DDAF CC[C@@H](C(=O)NCc1ccc(Cl)cc1)N1C(=O)CCC1=O 299858875 DZDKDGYRMMRCCN-LBPRGKRZSA-N 308.765 1.884 0 1 DDAF Nc1nc(O)c2nc([C@H]3SCCc4sccc43)[nH]c2n1 587037804 YMFZSCDZMGCZHG-QMMMGPOBSA-N 305.388 2.081 0 1 DDAF CCOC(=O)[C@H]1COCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587415082 YNBTYEBCZZLHBD-SJKOYZFVSA-N 319.357 1.881 0 1 DDAF C[C@H]1CN(c2cc(=O)n(-c3ccccc3)c(=O)[nH]2)C[C@@H](C)O1 13131155 LFXJUUYICXPGNE-TXEJJXNPSA-N 301.346 1.139 0 3 DDAF 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CC(C)(C)NC[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 29342155 AHBZNWTWROIBCB-LBPRGKRZSA-N 316.423 1.186 0 1 DDAF Cc1c(N2CCN(C)CC2)c(=O)oc2cc3c(cc12)OCO3 45389378 SDUYJBMJRWIZBE-UHFFFAOYSA-N 302.330 1.582 0 1 DDAF CC(=O)OCCC(=O)[C@@H]1[C@@H]2CC[C@](C)(O)C[C@@H]2C=C[C@]1(C)O 2356800831 QHZSTIVKRKBXBG-KUHBDSFDSA-N 310.390 1.613 0 1 DDAF N[C@@H](CCC(=O)N1Cc2ccccc2C1)C(=O)N1CCSC1 40430378 JNOFOYMRNFHINU-AWEZNQCLSA-N 319.430 1.169 0 1 DDAF C[C@@H](Sc1nc2c(sc3ccccc32)c(=O)n1N)C(=O)O 38275077 DCYBISFZOKDLEC-ZCFIWIBFSA-N 321.383 1.890 0 1 DDAF COn1ccc2c(c1=O)[C@@H]1[C@H](C)[C@H](O)[C@H](C)C[C@@]1(C)[C@H](C)O2 13408116 MQGVAUZSLCHPHW-RLLWYRDGSA-N 307.390 1.814 0 1 DDAF biogenic CCN(CC)CC(=O)N/N=C1\C(=O)Nc2ccc3ccccc3c21 31847615 JDLXKPCKIBNEIN-UHFFFAOYSA-N 324.384 1.954 0 1 DDAF COCCN1C[C@@H]2[C@@H](C1)[C@H](OC)CCN2Cc1cccs1 299842534 HWBKOJCTHNIBQF-BZUAXINKSA-N 310.463 1.916 0 1 DDAF CCC(=O)Nc1ccc2nc(N3CCNCC3)nc(O)c2c1 653723918 NKNIMBWWOZLFRL-UHFFFAOYSA-N 301.350 1.094 0 1 DDAF 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103272273 FFEGDIRNHJDART-GFCCVEGCSA-N 323.418 1.488 0 1 DDAF COc1cc2c(c(O)c1OC)C(=O)O[C@@H]1C[C@@H](CCCO)O[C@@H]21 2356335361 YJAAFPMLPPQOOG-UGQGEIBHSA-N 324.329 1.551 0 1 DDAF O=C(NCc1ccc(F)cc1)c1nc2sccn2c(=O)c1O 64528389 RXYYRRSOJTZIDP-UHFFFAOYSA-N 319.317 1.531 0 1 DDAF CC(=O)Nc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 221466163 RRSWQBAEQMWIAG-UHFFFAOYSA-N 311.345 1.933 0 1 DDAF O=C(CCn1ccnc1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 257225336 FFTKZJCPUYPJDH-HUUCEWRRSA-N 319.336 1.063 0 1 DDAF COC(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2N=O 253780406 JPXPPNDOWXIQHA-SYQHCUMBSA-N 318.329 1.919 0 1 DDAF Cc1ccnc2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc12 587141725 VMEXHOXEQCVZAA-UHFFFAOYSA-N 306.322 1.720 0 1 DDAF N=c1[nH]c2nc([C@@H]3C[C@@H](O)c4ccccc43)nc-2c(Cl)[nH]1 586904902 WMUIUBBKVDIBBG-RKDXNWHRSA-N 301.737 1.939 0 1 DDAF CN1CCC[C@@H]1[C@H]1CCCc2cc3c(O)nc(O)nc3nc21 587558770 SREARLULCMWXJN-ZYHUDNBSSA-N 300.362 1.950 0 1 DDAF CCN1CC[C@]2(NCCc3ccc(F)c(C)c32)[C@@H](C(=O)OC)C1 962303111 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COc1ccc([C@@H]2OC(=O)C[C@@H]2C(=O)NC(C)C)cc1OC 6945572 VPZFTKWFNZLXDA-NHYWBVRUSA-N 307.346 1.833 0 1 DDAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCCC1)c1ccco1 2356298150 XHGDBSLFODIDLN-OAGGEKHMSA-N 317.433 1.816 0 1 DDAF N[C@@](C[C@H]1CCCc2ccccc21)(C(=O)O)[C@@H]1C[C@@H]1C(=O)O 27106737 AWZJFTAXFRAGPR-ABYLEIOUSA-N 303.358 1.999 0 1 DDAF CC1=CC(=CCCCN2CCCC[C@@]23C=C(C)C(=O)N3)NC1=O 2356604534 YMXRBZVJOJYAFJ-SFHVURJKSA-N 315.417 1.985 0 1 DDAF CC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)CC1 36375171 RDLZDTBCXNCRKG-LACSLYJWSA-N 300.395 1.356 0 1 DDAF COc1cccc(-c2cncnc2NCCN2CCOCC2)c1 33361840 OJNFWNPUIYWORJ-UHFFFAOYSA-N 314.389 1.896 0 1 DDAF Cc1cnc(N2CCC[C@H](C(N)=O)C2)nc1NC[C@H]1CCCO1 82203291 CXZQBQLQPCYKDF-QWHCGFSZSA-N 319.409 1.078 0 1 DDAF CSc1nc(N)cc(OS(=O)(=O)c2ccc(C)cc2)n1 43079311 DFJBCWKJYDMINV-UHFFFAOYSA-N 311.388 1.857 0 1 DDAF Cc1cnn(CC(=O)n2ncc3ccc(Cl)cc3c2=O)c1 587652741 HIMCJYXFBIFSSH-UHFFFAOYSA-N 302.721 1.895 0 1 DDAF O=C(O)COCc1nc2c(F)cnc(Br)c2[nH]1 587563900 YVKMBPAMQMVZPC-UHFFFAOYSA-N 304.075 1.461 0 1 DDAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1 587963654 PVKXIBNQOKZUPW-DTWKUNHWSA-N 307.375 1.368 0 1 DDAF COc1cc2c3c(c1)O[C@@](Cn1cncn1)(C1CC1)[C@@H](C2)C3=O 587431324 JULHTICWLIVXAM-GUYCJALGSA-N 311.341 1.883 0 1 DDAF CCCS(=O)(=O)N1CCC(c2nc3ccnc(O)c3[nH]2)CC1 586951943 CNNVYPQKMKXWEK-UHFFFAOYSA-N 324.406 1.583 0 1 DDAF CC(C)[C@H]1CC(=O)N(CN2CCN(C3CCCCC3)CC2)C1=O 1772624097 QLTDJCVOCKTCRX-MRXNPFEDSA-N 321.465 1.925 0 1 DDAF COc1ccccc1C(=O)NC(=O)O[C@@H]1CN2CCC1CC2 13454177 FHJPLKADZLQKKD-CQSZACIVSA-N 304.346 1.656 0 1 DDAF COC(=O)CCc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12 13886642 FZASMGOTMFHWST-UHFFFAOYSA-N 305.330 1.959 0 1 DDAF COCCCS(=O)(=O)c1ccc2c(c1)CN[C@H](CF)C2 14951714 SGHKGZWMESVVEE-ZDUSSCGKSA-N 301.383 1.481 0 1 DDAF CO[C@@H]1c2cccc(OC[C@@H](O)CNC(C)C)c2CC[C@H]1O 169319445 YTHPKKPFIHBMBD-XGWLTEMNSA-N 309.406 1.419 0 1 DDAF O=c1n(CCCCNCc2ccccc2)c(O)c2n1CCC2 169725417 ZXSWVOTXZMPJGE-UHFFFAOYSA-N 301.390 1.872 0 1 DDAF Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)cn1 1857590374 FNOMVXJLTJMMGJ-CYBMUJFWSA-N 313.336 1.511 0 1 DDAF CC(C)(C)n1nc(-c2ccc3c(c2)OCO3)c(C(N)=O)c1N 1857607249 FGBPRVQEHDTDPZ-UHFFFAOYSA-N 302.334 1.715 0 1 DDAF COc1cc2c(c(O)c1OC)C(=O)O[C@@H]1C[C@H](CCCO)O[C@H]21 1857763497 YJAAFPMLPPQOOG-OLXJLDBKSA-N 324.329 1.551 0 1 DDAF O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@H]2[C@@H](Cc3ccccc3)N12 6580673 LNIIOXVPGQGMIO-UXSIDCDXSA-N 308.381 1.977 0 1 DDAF COc1cc(O)cc(O)c1C(=O)[C@H](O)Cc1ccc(O)cc1 59774587 VLBNMSNZHGUERF-CYBMUJFWSA-N 304.298 1.598 0 1 DDAF CN(C)CCCOc1ccc2c(c1)nc(N)n2CCCN(C)C 28637737 BFUOFNXSDOFIBV-UHFFFAOYSA-N 319.453 1.901 0 1 DDAF CCCn1c(=O)c2nn(C(C)=O)c(=O)n2c2ccc(Cl)cc21 27196466 APZOTSDOOGDLSD-UHFFFAOYSA-N 320.736 1.534 0 1 DDAF CO[C@@H]1O[C@]2(OC)C[C@@H]3C=C(C)CC[C@@H]3C(C)(C)[C@]2(O)[C@H]1O 2356805042 VDKKKLPUQZAUNP-WQAPVAGSSA-N 312.406 1.826 0 1 DDAF CCC=C1C[C@H]2[C@@H](O)Nc3cc(O)c(OC)cc3C(=O)N2C1 2356820676 FNHNEUKYPAXQMW-SWLSCSKDSA-N 304.346 1.696 0 1 DDAF COc1c(O)cc([C@H](O)CC(=O)c2ccc(O)cc2O)cc1O 14435513 GSFXRVSLBASDFL-LLVKDONJSA-N 320.297 1.824 0 1 DDAF biogenic CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccc(C(N)=O)c(O)c13 40897219 KIBALXBELNWKRK-IYOUNJFTSA-N 314.385 1.358 0 1 DDAF O=C(NCC1=CC2CCN1CC2)c1ccc2c(c1)OCCO2 84725169 NHLJBXRHWDLNKG-UHFFFAOYSA-N 300.358 1.797 0 1 DDAF NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 95675684 PNFPPQXPTKVRON-HZSPNIEDSA-N 311.357 1.205 0 1 DDAF C=CS(=O)(=O)N1CCc2[nH]nc(-c3ccnc(C)c3)c2C1 474609576 QUUCFUYEUOFYMK-UHFFFAOYSA-N 304.375 1.612 0 1 DDAF CCS(=O)(=O)c1ccc2nc(/C=C\S(C)(=O)=O)[nH]c2c1 586926304 NCMFUDGCOZIRJU-SREVYHEPSA-N 314.388 1.372 0 1 DDAF Cc1cc2[nH]c(CS(=O)(=O)Cc3ccnn3C)nc2c(C)n1 586923742 UBOWLCQJFQFYPX-UHFFFAOYSA-N 319.390 1.423 0 1 DDAF O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1C[C@@H](O)[C@H](O)C1 1772607774 IPIHHLMBIDLQEF-JKNNBXRXSA-N 301.264 1.283 0 1 DDAF C=Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O 5853229 HDVPQUCVNJUFLQ-UHFFFAOYSA-N 320.370 1.297 0 1 DDAF CC(=N)NCc1cccc(CNC(=O)[C@@H](N)Cc2ccccc2)c1 1857536415 OCIJGEZEVPJNNB-SFHVURJKSA-N 324.428 1.960 0 1 DDAF N#CN1C[C@H]2[C@@H](C1)OCCN2c1nccc(-c2ccccc2)n1 1857557868 VPYYGJSVILHEFW-JKSUJKDBSA-N 307.357 1.514 0 1 DDAF COc1cccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)c1F 1857582496 OBYZNAAMRLKAHI-LBPRGKRZSA-N 317.364 1.953 0 1 DDAF CCOc1ccccc1C1=NOC[C@]1(C)C(=O)NCCCOC 2468121 PYSHVYVZFRKWEN-KRWDZBQOSA-N 320.389 1.979 0 1 DDAF O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCc1ccc(F)c(F)c1 64512917 UXOFENJWBWZMKU-VOAKCMCISA-N 311.284 1.459 0 1 DDAF C[C@@]1(CNCCCNC2=NCCCN2)CCc2ccccc2O1 26580055 ZWEWVHDANSGTHH-SFHVURJKSA-N 316.449 1.689 0 1 DDAF CNC(=O)[C@@H](c1ccccc1F)N1CCC[C@@H]1C(=O)N1CCC1 2356480750 OYGSGWMPOAETEI-HUUCEWRRSA-N 319.380 1.310 0 1 DDAF Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2CC(F)(F)F 117779388 CYVWWKJBHHSPNN-UHFFFAOYSA-N 324.266 1.635 0 1 DDAF C[C@H](O)[C@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1 73221538 PDFTZITXJDVBHO-OCDRQSPJSA-N 316.309 1.855 0 1 DDAF COc1c(O)ccc2c1O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2=O 14643752 NLYUYJIQHFEWJZ-KGLIPLIRSA-N 318.281 1.489 0 1 DDAF biogenic O=C(O)c1ccccc1NC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O 195430243 NUEZXFVDIOSLKS-MNUQUWEESA-N 301.298 1.846 0 1 DDAF CCCc1cc(N2CC[C@@H](O)C2)nc2sc(C(N)=O)c(N)c12 45255438 RWRAVUPGHCNUIG-SECBINFHSA-N 320.418 1.501 0 1 DDAF COc1ccc2c(c1O)C(=O)C[C@@H]1[C@]2(C)[C@H](O)CC[C@@]1(C)O 238733798 YDUPBZISXGHOGG-NSNWQYSKSA-N 306.358 1.767 0 1 DDAF CN(c1ncccc1C#N)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 143386661 VYSZNCGWMHJUQE-CYBMUJFWSA-N 319.372 1.940 0 1 DDAF CN1C[C@H](C(=O)N(C)[C@H]2CCCC[C@@H]2N2CCCC2)CC1=O 621431538 NNDQLSBNPSONGU-ILXRZTDVSA-N 307.438 1.330 0 1 DDAF COc1cc(OC)c2[nH]c(CCS(=O)(=O)N(C)C)nc2c1 586931961 QLDLAKKMVWEGCZ-UHFFFAOYSA-N 313.379 1.014 0 1 DDAF Oc1nc(O)c2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2n1 587017108 RVRVQMUEIPCIQV-ZCFIWIBFSA-N 305.319 1.739 0 1 DDAF CCOC(=O)[C@@H]1CN(Cc2cccc3ccccc23)C(=O)C1=O 13820665 DRYSEUJAQPVIDL-OAHLLOKOSA-N 311.337 1.930 0 1 DDAF CC(=O)[C@H]1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1 169690022 LQMOHYXFRBNNAV-CVEARBPZSA-N 324.336 1.645 0 1 DDAF COC(=O)c1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 1662900 PHDMFBDFVVUYQS-UHFFFAOYSA-N 303.101 1.508 0 1 DDAF CCOC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1 4310226 IUZPZQBUWCLOSF-UHFFFAOYSA-N 303.343 1.881 0 3 DDAF aggregator Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] 102228501 YHIUWFJVRWDYJN-UHFFFAOYSA-N 309.325 1.345 0 1 DDAF CC(=O)O[C@@H]1CCN2CCC[C@@H]3C(=O)C[C@H]4[C@H](O)[C@@H](C)C[C@]32[C@H]14 2356539219 GTFUJLHSAUGZAA-HFFYZKRBSA-N 321.417 1.379 0 1 DDAF CC(=O)CN1CN(c2ccccc2)C2(CCN(C)CC2)C1=O 26935775 QGFDTUQWKWWPBL-UHFFFAOYSA-N 301.390 1.346 0 1 DDAF CCN(CC)C(=S)Nc1sc(C(N)=O)c(C)c1C(=O)O 39047768 QYIUHKAMWFMPDV-UHFFFAOYSA-N 315.420 1.892 0 1 DDAF N[C@@H](Cc1c(C(=O)O)noc1COCc1ccccc1)C(=O)O 45338541 LVRIDBOYYQOZEH-NSHDSACASA-N 320.301 1.044 0 1 DDAF COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(Cl)cc2)CN1C(C)=O 40913493 NAMIVVVXZIEDQD-STQMWFEESA-N 324.764 1.232 0 1 DDAF O=C1N=c2ccc(NC(=O)c3cc(-c4ccccn4)no3)cc2=N1 618014575 ZLRAWIMVCUMQNF-UHFFFAOYSA-N 319.280 1.362 0 1 DDAF CN(C)C(=O)COC[C@H]1CC[C@H]2[C@@H](CCN2Cc2ccco2)O1 299843614 UYLYEJAGIZKMGP-OWCLPIDISA-N 322.405 1.506 0 1 DDAF O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OCc2ccc3ccccc3c2)C1 653903313 GJHLDGXJKDDNLQ-BRWVUGGUSA-N 314.337 1.862 0 1 DDAF CN(C)S(=O)(=O)c1ccc2nc([C@@H](N)C(C)(C)C)[nH]c2c1 587258436 CCLRZGSUZSWRJD-GFCCVEGCSA-N 310.423 1.859 0 1 DDAF CC[C@@H]1CNC(=O)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442487 YFOKPVCBYDXPEA-HSOHIQCKSA-N 301.342 1.728 0 1 DDAF CN(C)C(=O)Cc1nc2c(F)cnc(Br)c2[nH]1 587197267 NISDOUUHSNODQP-UHFFFAOYSA-N 301.119 1.490 0 1 DDAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3ncnc(N)c3[nH]2)cc1 587787767 WSHPVFVHJMODAR-GHMZBOCLSA-N 309.329 1.879 0 1 DDAF Oc1c(Br)ccc2nc(C[C@@H]3COCCO3)[nH]c12 586910497 PQSOTDAZGYIYDV-SSDOTTSWSA-N 313.151 1.989 0 1 DDAF Cc1ccnc2nc(-c3ccc(S(=O)(=O)N(C)C)o3)[nH]c12 586931219 OBAAUCOFUGKLFG-UHFFFAOYSA-N 306.347 1.777 0 1 DDAF Cc1cccc(Nc2n[nH]c3c2CN(S(C)(=O)=O)CC3)c1 1772652960 KCLJTEPDRCJJDK-UHFFFAOYSA-N 306.391 1.779 0 1 DDAF COC(=O)N1CC(=O)[C@H](C(=O)NC23CC4CC(CC(C4)C2)C3)C1 5809115 IDHGPGHPEIHIRE-CQCMJFKXSA-N 320.389 1.339 0 1 DDAF O=c1c2c(O)cc(O)cc2nc(S)n1-c1ccc(O)cc1 13685443 YAYUCBMGQHHMGJ-UHFFFAOYSA-N 302.311 1.791 0 1 DDAF CN1[C@H]2CC[C@@H]1CC(NC(=O)c1cc(=O)[nH]c3ccccc13)C2 13731400 UFYDVRVTAXIMBS-YHWZYXNKSA-N 311.385 1.883 0 1 DDAF CCN(C[C@@H](O)CN)C[C@H](O)COc1ccc(C(C)(C)C)cc1 4005623 VDIWDBUOXZYRJA-HOTGVXAUSA-N 324.465 1.365 0 1 DDAF CN1C(=O)C([C@@H]2NC=Cc3c2[nH]c2ccccc32)C(=O)N(C)C1=O 103018914 NHBDUPGQHXAUNY-AWEZNQCLSA-N 324.340 1.450 0 1 DDAF O=C1CCCc2[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc21 103276102 CNLMEPWFEOGZQB-UHFFFAOYSA-N 303.339 1.727 0 1 DDAF COC(=O)c1nnc(C(=O)OC)c(-c2ccc3ccccc3n2)n1 103269694 XOJSOGAQDFQUAC-UHFFFAOYSA-N 324.296 1.660 0 1 DDAF CC(C)SC[C@@H]1CN(Cc2c[nH]c3c2N=CN[C@@H]3N)C[C@@H]1O 28467924 ZAMSDCKJWFVBTO-HUBLWGQQSA-N 323.466 1.169 0 1 DDAF CC=CC=CC=C(C)[C@@H]1OC[C@H](C)[C@@H](OC)[C@H]1OC(=O)CN 2356435478 DMLQRXAYJODTLF-PQEBFOHHSA-N 309.406 1.985 0 1 DDAF CCC(=O)N1CCC[C@H](C(=O)N=c2[nH]c3ccccc3[nH]2)CC1 61927060 ZYAIQAWNPCWTON-LBPRGKRZSA-N 314.389 1.962 0 3 DDAF CC[C@H]1CN(C(C)=O)CC[C@H]1CC(=O)NCCN1CCCCC1 5434152 WFFNCHFYGQDRAO-IRXDYDNUSA-N 323.481 1.873 0 1 DDAF biogenic CC(C)n1c(=O)c(NCc2ccoc2)c2n(c1=O)[C@@H](C)CN2 82211380 OLKPUPKMYXQRRU-JTQLQIEISA-N 304.350 1.783 0 1 DDAF NC(=O)c1cccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)c1 473082336 HGWCDMYVGNIWNA-UHFFFAOYSA-N 308.297 1.731 0 1 DDAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Br)c(C)nc2[nH]1 587236733 YKYVAZJCZIOLFM-RNFRBKRXSA-N 309.167 1.878 0 1 DDAF CCCCNS(=O)(=O)c1ccc2nc([C@H]3CC[C@@H]3N)[nH]c2c1 587247070 UFVGBMALOBPXCO-RYUDHWBXSA-N 322.434 1.846 0 1 DDAF NC(=O)COc1ccccc1[C@H]1NCCc2nc3ccccn3c21 962979851 ANXQIHKWFWJJSY-QGZVFWFLSA-N 322.368 1.434 0 1 DDAF CCOC(=O)c1cnc(NCCc2ccc(F)cc2)[nH]c1=O 143597283 CMPCYRZDSBTRCB-UHFFFAOYSA-N 305.309 1.740 0 1 DDAF COC(=O)C1=C([C@H]2COC(C)(C)O2)[C@H]2C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]12 5741810 GMQSMDNLYJSUQM-MBGSKLRTSA-N 324.373 1.777 0 1 DDAF COc1cc(-n2c(=O)[nH]c3cccnc32)cc(OC)c1OC 169316539 PIFLFLNGHYATCB-UHFFFAOYSA-N 301.302 1.740 0 1 DDAF Cc1nn(CCCC(=O)NC2CCCC2)c(=O)c2nccn12 6750516 JGIIFGUALAEVNF-UHFFFAOYSA-N 303.366 1.038 0 1 DDAF FC(F)(F)c1ccc([C@H]2CNCCNCCNCCN2)cc1 29126257 GLYKXWXMCGUEJK-CQSZACIVSA-N 316.371 1.119 0 1 DDAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCCCc1ccccc1 64512869 MOFXBJCYHSUVQU-LXTVHRRPSA-N 303.358 1.614 0 1 DDAF C[C@H]1CCC[C@H](C)N1CCCNC(=O)[C@@H](C)N1CCCC1=O 27748925 CNJCHSCJRZYQDB-SOUVJXGZSA-N 309.454 1.767 0 1 DDAF CNC(=S)NCCCCn1nc(-c2ccccc2)ccc1=O 27215358 XEWBNHJICXFFOL-UHFFFAOYSA-N 316.430 1.784 0 1 DDAF CC(C)C[C@H](NC(=O)CCO)[C@H]1Cc2cccc(O)c2C(=O)O1 2356794355 LCUCNBKWTHTZPP-GXTWGEPZSA-N 321.373 1.387 0 1 DDAF Cc1nc(N)nc(-n2c(Nc3ccnn3C)nc3ccccc32)n1 71329970 GFRZOOOOSJLVAN-UHFFFAOYSA-N 321.348 1.578 0 1 DDAF Cc1nc2nc(N)nc(N)c2c(C)c1Cc1ccc(C(N)=O)cc1 45191656 WKNQOELOWYVVSS-UHFFFAOYSA-N 322.372 1.496 0 1 DDAF CCN1C(=O)N(C)C[C@H]1C(=O)NCc1ccc(F)cc1Cl 95566120 XOWLJNZDZMDUKT-LBPRGKRZSA-N 313.760 1.851 0 1 DDAF CC(C)CCNC(=O)c1nc(C2CCN(C)CC2)nc(O)c1O 473088651 PDDINBGOEIALGH-UHFFFAOYSA-N 322.409 1.473 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnc(C(=O)O)cn1)O2 587393332 GFRHKNRKPXOEGO-INIZCTEOSA-N 313.313 1.946 0 1 DDAF CCOc1ccc(C(=O)O)cc1-c1ncc(C(=O)O)c(=O)[nH]1 169335185 IGYPIPJUOWIIIB-UHFFFAOYSA-N 304.258 1.232 0 1 DDAF C[C@@]1(c2ccncc2O)N[C@H](C(=O)O)Cc2cccc(F)c21 962924775 VBUMBFRDKAQWCE-LRDDRELGSA-N 302.305 1.789 0 1 DDAF Fc1cccc(-n2cc(NCCN3CCCOCC3)nn2)c1 209672895 UJVIWKAPJGNPJO-UHFFFAOYSA-N 305.357 1.541 0 1 DDAF CC(=O)[C@H]1[C@H](c2cccc(F)c2)NC(=O)N[C@@]1(O)C(F)(F)F 12377519 JHDZPJDJVWEPKT-NHCYSSNCSA-N 320.242 1.636 0 1 DDAF COC(=O)[C@@](C)(O)/C=C/c1cc2ccc(OC)c(O)c2oc1=O 13337202 YYVQMPZEMDQDOX-MOEXGYKKSA-N 320.297 1.444 0 1 DDAF NS(=O)(=O)c1cc2cc(CN3CCOCC3)ccc2s1 26574850 LSPGLDPKJVFQHJ-UHFFFAOYSA-N 312.416 1.381 0 1 DDAF CNC(=S)NCCCn1nc(-c2ccccc2)ccc1=O 27212601 FMHLKJXCKLWMGA-UHFFFAOYSA-N 302.403 1.394 0 1 DDAF C[C@H]1NC(=O)c2cccnc2-n2c1nc1cc(F)ccc1c2=O 61921387 IMSBRCCPJQACCS-MRVPVSSYSA-N 310.288 1.724 0 3 DDAF Cc1ccc(N2CCN(CCNC(=O)c3cccnc3)CC2)cc1 28471169 NXJJJXFDDHYLDH-UHFFFAOYSA-N 324.428 1.942 0 1 DDAF CC1=CCC[C@H](C)[C@H](C)OC(=O)C[C@H](O)[C@](C)(O)C=C[C@H]1O 2356789135 CXVNCHBZRJUHRL-FUAJKEFHSA-N 312.406 1.713 0 1 DDAF CN(C)CCN(C)C(=O)C[C@]1(C)N=C(c2ccccc2)N(C)O1 74373196 WSCQVIBMNKBWAC-QGZVFWFLSA-N 318.421 1.437 0 3 DDAF CNC(=O)[C@H]1CCO[C@H]2CCN(CCc3ccccc3)C[C@H]21 299842091 CUWKLQFPWXZEPP-ULQDDVLXSA-N 302.418 1.702 0 1 DDAF Cc1nnc(N2C[C@H]3CCCO[C@@H]3[C@H](N3CCCC3=O)C2)s1 299842447 GLDQGJFZABOKCB-BZPMIXESSA-N 322.434 1.453 0 1 DDAF CC(=O)CC(=O)NCCNC(=O)c1c(C)[nH]c2cccc(F)c12 587635793 STNUMWRVXDNLAE-UHFFFAOYSA-N 319.336 1.441 0 1 DDAF COc1cc2c3c(c1)OC1(CCS(=O)(=O)CC1)[C@@H](C2)C3=O 587453898 VBXYZPGPPWWENU-NSHDSACASA-N 308.355 1.390 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2ccc(Br)c(F)c2[nH]1 586893630 YMPIMGDESRWDOR-YFKPBYRVSA-N 317.114 1.843 0 1 DDAF COC(=O)CC[C@H](N)c1nc2ccc(OCCN(C)C)cc2[nH]1 587260171 RZMNJSYOXRTZIU-LBPRGKRZSA-N 320.393 1.456 0 1 DDAF Cc1c(C(=O)O)sc2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c12 957654743 AFARHUQHALXHIC-UHFFFAOYSA-N 320.301 1.886 0 1 DDAF O=c1c2ccccc2c(-c2cccnc2)nn1CCn1cnnn1 13600573 RLEDUFSXUWKCIL-UHFFFAOYSA-N 319.328 1.145 0 1 DDAF O=C(CCN1CCOCC1)c1cc2ccc(O)cc2oc1=O 1857573888 HPCMVHHTNGJDDZ-UHFFFAOYSA-N 303.314 1.404 0 1 DDAF CC(C)[C@@H](c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1 4849840 BRBIMHZJACCYKO-AWEZNQCLSA-N 320.441 1.683 0 3 DDAF COC(=O)/C=C/CN1Cc2cccc3nc(O)n(c23)C[C@H]1C 6488704 SVPZKNVAYVFVIE-TZOMUSMUSA-N 301.346 1.675 0 1 DDAF COC(=O)c1ccccc1-c1cc(=O)cc(N2CCOCC2)o1 101122222 NOHUBHMKBHQSCG-UHFFFAOYSA-N 315.325 1.930 0 1 DDAF C[C@H](NC(C)(C)C)[C@@H](O)COc1ccc(CC(N)=O)cc1F 28767326 PIJZGVDCNMRJPW-GWCFXTLKSA-N 312.385 1.370 0 1 DDAF N[C@]1(C(=O)O)[C@@H](C(=O)O)[C@@H]2C[C@H]1C[C@@H]2CCc1ccccc1 64540041 UKVYGVWUUXAVTQ-JQIDMEAISA-N 303.358 1.758 0 1 DDAF O=C1OCC(N2CCNCC2)=C1c1ccc(Br)cc1 66166638 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DDAF COC(=O)c1cnn(C)c1[C@H]1NCCc2cc(C)c(F)cc21 962141073 AWBGRKQGZAJQRE-AWEZNQCLSA-N 303.337 1.889 0 1 DDAF COC1(OC)CCOC[C@@]12NCCc1nc3ccccn3c12 962988437 YQDWCSHGWXHMBU-HNNXBMFYSA-N 303.362 1.085 0 1 DDAF O=C(CCCNC(=O)N1CCCC1=O)NCCc1ccccc1 218396877 DCXFGCXTJMRUIH-UHFFFAOYSA-N 317.389 1.458 0 1 DDAF C[C@H](N)C(=O)N1CCCC[C@H]1[P@](=O)(O)Oc1ccccc1 13601829 JVGMFBHHYFYOIO-WCQYABFASA-N 312.306 1.937 0 1 DDAF COC(=O)c1cccc(CCn2cnc3c2NC=NC[C@@H]3O)c1 13807657 JZBUQDGRPCWEEG-ZDUSSCGKSA-N 314.345 1.400 0 1 DDAF COc1ccc(OC)c(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1 169689296 DZWMBXNPBAFQCI-XJFOESAGSA-N 321.329 1.521 0 1 DDAF CO[C@H]1C(=O)N2c3c(coc3C(C)(C)C)[C@@H](C)S(=O)(=O)[C@H]12 3809776 JJYHEDANJZAARR-LIEFSGRHSA-N 313.375 1.754 0 1 DDAF CCCc1cc(N2CCC[C@@H](C(=O)NCC)C2)n2ncnc2n1 4400689 MMJBHLFXXGQKBJ-GFCCVEGCSA-N 316.409 1.429 0 3 DDAF NC[C@@H]1O[C@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@H]1O 2356299935 IUANGIGCOCCRHK-LZWOXQAQSA-N 304.346 1.457 0 1 DDAF CCOC(=O)Cc1cc(O)cc(O)c1C(=O)CCCCCO 2356718849 IAXJSUZCRGYJFV-UHFFFAOYSA-N 310.346 1.939 0 1 DDAF CNCC[C@H](c1ccc(OC(F)(F)F)cc1)n1ncnn1 64372957 NWQDRFFSSBDSHJ-LLVKDONJSA-N 301.272 1.771 0 1 DDAF COc1ccc2c(OC)c(C[C@@H](O)C(C)(C)O)c(=O)n(C)c2c1 14819678 FVYSKNSDGCPVNF-CQSZACIVSA-N 321.373 1.230 0 1 DDAF biogenic C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCC(=O)N1C1CC1 72135872 FHZMMSUJTJLUQA-KRWDZBQOSA-N 316.357 1.940 0 3 DDAF CC(C)[C@H]1Cn2c(c(NCC3CC3)c(=O)n(C(C)C)c2=O)N1 82206551 SGCAXAAVRLQBKF-GFCCVEGCSA-N 306.410 1.863 0 1 DDAF CN1C[C@H]2C(=O)[C@H](C1)[C@H](c1ccccn1)N(C)[C@H]2c1ccccn1 195178735 PPWRNXJJIWDLMG-DTTOXWODSA-N 322.412 1.951 0 1 DDAF CC(C)[C@H]1[C@@H]2C(=O)O[C@H]1C(=O)[C@@]1(C)[C@@H](CN(C)C)CC[C@@]21O 238781546 VIYATZGHULRBIO-CKWDUUQCSA-N 309.406 1.092 0 1 DDAF COc1ccc2c(c1OCCCO[N+](=O)[O-])CO[C@@H](C)C2=O 95562547 GOIXRGBMVUNOIA-VIFPVBQESA-N 311.290 1.774 0 1 DDAF OC[C@@H](O)[C@H](O)c1nc2ccc(OCc3ccccc3)cc2[nH]1 586889204 JYTZOUQYCWJIQB-CVEARBPZSA-N 314.341 1.529 0 1 DDAF COC(=O)Cc1ccccc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587783187 HVZJVJPSELNCPZ-UHFFFAOYSA-N 317.736 1.753 0 1 DDAF NS(=O)(=O)c1ccc2nc(-c3occ4c3CCC4)[nH]c2c1 586905296 JOJKOTPJNIIFLR-UHFFFAOYSA-N 303.343 1.959 0 1 DDAF Cn1nc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c(F)c1O 587155736 QPKQPEOTRYXDSZ-UHFFFAOYSA-N 304.281 1.969 0 1 DDAF CCS(=O)(=O)c1cccc(Cc2nc3c(N)ccnc3[nH]2)c1 586922228 RQSZYYVBKYOBTC-UHFFFAOYSA-N 316.386 1.925 0 1 DDAF CC(=O)O[C@@H]1CC(C)=C2C=C[C@@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]12 13325445 SYTRJRUSWMMZLV-JISPYCROSA-N 306.358 1.753 0 1 DDAF in-man O=C(N[C@@H]1CN(CC2CC2)CCC[C@H]1O)c1ccc(O)cc1 15672240 ZFZUWUVVDSEMNG-HZPDHXFCSA-N 304.390 1.357 0 1 DDAF biogenic COc1ccc(-c2ncc(C(=O)O)c(O)n2)cc1-n1ccnn1 1857554262 HJTCGEJUXYJQMD-UHFFFAOYSA-N 313.273 1.137 0 1 DDAF Cc1csc(NC(=O)Cn2cc(-c3cccc(N)c3)nn2)n1 1857597893 NXYHUKUIPPKQLZ-UHFFFAOYSA-N 314.374 1.931 0 1 DDAF CCCC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4497535 YEWUDOGDXXWZJV-LLVKDONJSA-N 304.346 1.479 0 1 DDAF C[C@](O)(C(=O)Nc1ccc(-c2nnn[nH]2)cc1)C(F)(F)F 27880075 NWDIRLCLFGEKIG-JTQLQIEISA-N 301.228 1.119 0 1 DDAF CC(C)C[C@H](NC(=O)[P@@](N)(=O)[C@@H](N)CC(C)C)C(=O)O 29345110 JMGWUORMIOLELX-AUKWLOTRSA-N 307.331 1.763 0 1 DDAF CC[C@](C)(O)C(=O)N[C@@H]1CCCN1C(=O)C=Cc1ccccc1 2356534441 ZSSIVXBCHJDPDR-YJBOKZPZSA-N 316.401 1.926 0 1 DDAF COC1=C2c3cc4c(cc3CCN3CCC[C@]23C[C@@H]1O)OCO4 14558300 PQWZXENVZQJUKV-UGSOOPFHSA-N 315.369 1.928 0 1 DDAF biogenic c1cnc2c(-c3c[nH]c4ncnc(N5CCOCC5)c34)cnn2c1 224868144 ZONYIIVYWCZHAS-UHFFFAOYSA-N 321.344 1.504 0 1 DDAF CC[C@@H](C)CNc1nc(N2CC[C@H](NC(C)=O)C2)ncc1C 82203221 OZCUIFJUNRMACO-RISCZKNCSA-N 305.426 1.958 0 1 DDAF CCOC(=O)[C@H](Oc1ccc2c(c1)B(O)OC2)c1ccccc1 195357559 CAVNGPSCESOFAU-MRXNPFEDSA-N 312.130 1.588 0 1 DDAF COC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(c4cccc(Cl)c4)C(=O)[C@@H]13)O2 195388289 JMMVFEXMFJPKAO-VPWBDBDCSA-N 319.744 1.799 0 1 DDAF Cc1oc([C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)C(=O)O)c(C)c(=O)c1C 238738941 ZOMYXKHCXGHGJT-ORXWAGORSA-N 324.373 1.955 0 1 DDAF C=CS(=O)(=O)N1CCN(Cc2ccc(F)cc2F)CC1 618020196 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CC1CCC(NS(=O)(=O)Cc2nc3cnncc3[nH]2)CC1 586952951 OGZMWJGESZRKCU-UHFFFAOYSA-N 309.395 1.351 0 1 DDAF COc1cc2nc(CCOCCOCCN)[nH]c2cc1OC 587246969 ZZTILFXZQMFOAR-UHFFFAOYSA-N 309.366 1.115 0 1 DDAF Cn1cnc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)/c1=N/O 165334066 ZLOUVDBGUCDTQG-UYRXBGFRSA-N 317.280 1.196 0 1 DDAF COc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)=O 584626377 ZHJHLRFDGLGYCX-NSHDSACASA-N 314.341 1.605 0 1 DDAF CN1[C@H]2CC[C@@H]1CC(NC(=O)n1c(=O)[nH]c3ccccc31)C2 408 RWXRJSRJIITQAK-YOGCLGLASA-N 300.362 1.513 0 1 DDAF in-man CCN(CC)[C@H](c1ccc(F)cc1)c1c(O)[nH]c(=O)[nH]c1=O 428284 CFCYWPLIUQUZLY-GFCCVEGCSA-N 307.325 1.339 0 1 DDAF Cc1nnc(NC(=O)CCC(=O)NCc2cccs2)s1 1235400 YOBZUWJPADUJPN-UHFFFAOYSA-N 310.404 1.943 0 3 DDAF CC(C)SC[C@@H]1CN(Cc2c[nH]c3c2N=CN[C@@H]3N)C[C@H]1O 58547003 ZAMSDCKJWFVBTO-ZOWXZIJZSA-N 323.466 1.169 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCC2)[C@H]1O)Nc1ccccc1 2356299946 QXRKWIURBHZRAS-QLFBSQMISA-N 305.378 1.079 0 1 DDAF C[C@@H]1C[C@H]2Oc3c(cc(O)cc3NC(=O)[C@H](C)C1=O)CC[C@H]2O 2356324789 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c1cnc(N2CCN(CCOC[C@@H]3CCCCO3)CC2)nc1 20600297 RKOQEKZJXWLKAQ-HNNXBMFYSA-N 306.410 1.184 0 1 DDAF CC(=O)SCCC(=O)N1C(=O)[C@H]2CCCC[C@H]2[C@H]1C(=O)O 28110179 XUUYKNAQJDUCSK-SCVCMEIPSA-N 313.375 1.285 0 1 DDAF COC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)c1 25605570 VVTPMAWXBQQILM-XQHKEYJVSA-N 317.297 1.066 0 1 DDAF COc1cc(OC)c2c(c1)C(=O)O[C@@H]2c1coc(C)c(O)c1=O 2356604940 LAHRZGCPSGPXQO-OAHLLOKOSA-N 318.281 1.931 0 1 DDAF OC[C@@H]1O[C@H](n2cnc3c(NC4CCCC4)ccnc32)C[C@H]1O 40457056 UWZXMAXGONMFMT-RDBSUJKOSA-N 318.377 1.427 0 1 DDAF O=C(N1CCN(c2ccccc2)CC1)n1nnc2cccnc21 299827297 GCZOSXRTJIOCIC-UHFFFAOYSA-N 308.345 1.617 0 1 DDAF CCNC[C@H]1C[C@@H]1CNC[C@H]1C[C@H]1CNC[C@H]1C[C@H]1CNCC 299810542 FJEMESVNWZJFIN-VUQDICHWSA-N 322.541 1.293 0 1 DDAF O=C([C@H]1CSCN1)N1CCC2(CC1)CNCc1ccccc12 299843107 MKDBEMDVNWILFN-OAHLLOKOSA-N 317.458 1.313 0 1 DDAF Nc1cc(C(=O)O)ccc1Cc1nc2ccc(CCO)cc2[nH]1 587249366 JOYCMPIAPWKJIN-UHFFFAOYSA-N 311.341 1.969 0 1 DDAF 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N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12 2356818803 DWRBETQDCYLCJR-FAAHXZRKSA-N 316.336 1.188 0 1 DDAF NS(=O)(=O)c1ccc(-c2no[n+]([O-])c2-c2ccccc2)cc1 215949644 ULRHXPKIQAANGO-UHFFFAOYSA-N 317.326 1.289 0 1 DDAF C[C@]12O[C@H]1[C@@H](O)c1c(cc(O)c3c1C(=O)c1cccc(O)c1-3)C2=O 15217223 CXDDSWUAYSPFRJ-RYQLBKOJSA-N 324.288 1.696 0 1 DDAF biogenic NS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)nn2)cc1 40875581 IJWQBNAFHFXHGD-UHFFFAOYSA-N 318.333 1.721 0 1 DDAF NS(=O)(=O)Oc1ccc2c(c1)O[C@H](O)C1=C2CCCCC1 221250789 VRKYKSBEIMICLX-AWEZNQCLSA-N 311.359 1.697 0 1 DDAF O=C1C[C@@H](CCCO)C[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 85510710 ZIBRTXBMYMKFAE-JMIFQINSSA-N 306.450 1.870 0 1 DDAF biogenic,in-vitro CN(C)S(=O)(=O)CCc1nc2cc(C(F)(F)F)cnc2[nH]1 586931874 NTCMQUSXUMUBMO-UHFFFAOYSA-N 322.312 1.411 0 1 DDAF CCOC(=O)c1csc(-c2ccc3c(O)nc(O)nc3n2)n1 587563538 JBKUUBKJWNPHRJ-UHFFFAOYSA-N 318.314 1.736 0 1 DDAF COc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)c(OC)c1C 587786856 HJXNKBUJSKCMOH-UHFFFAOYSA-N 302.290 1.757 0 1 DDAF O=C(c1ccccc1)c1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1 586891509 QTNPMCPJXPUJFR-GDBMZVCRSA-N 312.325 1.181 0 1 DDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccnc(N)c2[nH]1 586961994 NEUKDLIPPHEQEW-YFKPBYRVSA-N 303.351 1.471 0 1 DDAF COc1cc2c3c(c1)O[C@@](C)(c1ccc4nnnn4c1)[C@@H](C2)C3=O 587437441 ZROXXABWXUCZDE-SJCJKPOMSA-N 322.324 1.796 0 1 DDAF OC[C@@H](O)[C@H](O)c1nc2cc(Cl)cc(Br)c2[nH]1 586891955 ROYGYPHHYDIJCT-APPZFPTMSA-N 321.558 1.365 0 1 DDAF Cc1ccnc2c1CCN[C@@]2(CC(=O)C(F)F)c1ccn(C)n1 963073662 XLBBWFBVSRTWFC-INIZCTEOSA-N 320.343 1.737 0 1 DDAF C[C@@H]1CCc2nn(CC(=O)NCCCN3CCCC3=O)cc2C1 5148402 ZPQCAVFJNQLWGI-CYBMUJFWSA-N 318.421 1.137 0 3 DDAF C[C@H]1CCCC[C@@H]1NC(=O)c1c(O)n2ccccc2nc1=O 16689976 USTBAVISBMETAE-QWRGUYRKSA-N 301.346 1.709 0 3 DDAF CC(=O)O[C@@H]1[C@H](O)C2=C(COC2=O)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356594804 IXRCUCMDEOVZLM-VMUDFCTBSA-N 308.374 1.979 0 1 DDAF CC(=CCC=C(C)[C@@H]1CN[C@@H](C(=O)O)[C@H]1CC(=O)O)C(=O)O 2356645051 DDAJBUQQWFXHDM-GMXVVIOVSA-N 311.334 1.117 0 1 DDAF OC[C@H]1O[C@@H](n2cnc3c(-c4cccs4)ncnc32)C[C@@H]1O 28823942 NWSYWYPLVIDRPA-IQJOONFLSA-N 318.358 1.196 0 1 DDAF COCCN/C=C1/C(=O)Nc2cc(Cl)ccc2N(C)C1=O 66259614 UUVXSTFPTJGEJL-NTMALXAHSA-N 309.753 1.375 0 1 DDAF C[C@@H]1O[C@@H](OCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O 219954877 CYRZSEWKKCHVSI-XHDDSBKUSA-N 302.367 1.451 0 1 DDAF in-vitro Cc1ncc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1 71316401 FYOOAWZOMBUIDA-UHFFFAOYSA-N 324.266 1.472 0 1 DDAF CC1(C)CC(=O)[C@H](O)[C@@]2(C)c3ccc(O)c(O)c3C(=O)C[C@H]12 14818386 LAMDFUJULSOZET-PVUWLOKVSA-N 304.342 1.918 0 1 DDAF biogenic NC(=O)c1ccsc1NC(=O)Cc1ccc2c(c1)OCCO2 71315814 NVIOJYZRUWJFJF-UHFFFAOYSA-N 318.354 1.799 0 1 DDAF CCOC(=O)[C@H]1[C@H](C(=O)OCC)C12C(=O)Nc1ccccc12 473154907 MNIXCXKZALJHGR-VXGBXAGGSA-N 303.314 1.249 0 1 DDAF O=C1[C@@H]2CN(Cc3ccc(F)cc3)C[C@H]2CN1c1cncnc1 299842305 FULOYGBNZNJECY-XJKSGUPXSA-N 312.348 1.711 0 1 DDAF Cc1ccnc2c1CCN[C@]2(C(=O)O)c1c[nH]c2ncccc12 963067360 JPKVGKMJLVMLFS-QGZVFWFLSA-N 308.341 1.740 0 1 DDAF COCCc1c(OC)cc(C[C@@H]2CNC(=N)NC2=N)cc1OC 13757650 ZUPNRVCYBHVECG-LLVKDONJSA-N 320.393 1.156 0 1 DDAF CN(C(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)c1ccccc1 167349078 JDGSFNUOMLDATN-KFZJALRRSA-N 324.380 1.847 0 1 DDAF Cc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2ccccn2)cc1 2356286171 XDSHMNMCCJYLMW-QMCVQRASSA-N 312.369 1.398 0 1 DDAF CCOC(=O)[C@H](C)NC(=O)[C@H](O)[C@H](N)CCC1CCCCC1 27990342 FTEAJCSDTYPUST-IACUBPJLSA-N 314.426 1.103 0 1 DDAF CC(=O)O[C@@H]1CC=C(C)C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H]2C=C1C(=O)O2 2356647415 MBSONWVPLADQOL-CEVLRCNZSA-N 320.341 1.688 0 1 DDAF C1=C[C@@H]2[C@@H](N=C1)[C@H]1CC[C@H]2N2CC=c3c([nH]c4ccccc34)=C12 2356834434 WBCHTVYHPKDSGX-BURFUSLBSA-N 301.393 1.790 0 1 DDAF CNC(=O)C[C@H]1C(=O)N(c2ccc(OC)cc2)C[C@H]1CSC 72135054 OSYSPULOSICWNG-SMDDNHRTSA-N 322.430 1.773 0 1 DDAF C[C@@]12CCCN1c1nc3[nH]cc(C(=O)O)c(=O)c3cc1OC2 36471823 CRMGLPGLCIILNS-HNNXBMFYSA-N 301.302 1.373 0 1 DDAF CCCCCC[C@H]([C@@H](C)O)n1cnc(C(=O)NC[C@@H](C)O)c1 40505709 NWOHPQOUERSWTF-UMVBOHGHSA-N 311.426 1.886 0 1 DDAF O=C1N[C@@H](Cc2ccc(O)cc2)CN[C@H]1Cc1ccc(O)cc1 95920741 WZUSPDRVLVOBKD-YOEHRIQHSA-N 312.369 1.340 0 1 DDAF in-vitro CN(c1ncc(C#N)cn1)[C@H]1CCN(c2ncnc3[nH]ccc23)C1 146920481 FNRIWDFUKYTOCK-LBPRGKRZSA-N 320.360 1.335 0 1 DDAF Oc1nc(O)c2ccc(-c3ccc(N4CCNCC4)cc3)nc2n1 587557299 IGYTVMDWJSYEBD-UHFFFAOYSA-N 323.356 1.513 0 1 DDAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587235911 SFHVYSOHOIVQCO-YUMQZZPRSA-N 307.737 1.852 0 1 DDAF COC(=O)C(=O)C[C@@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1 587398329 FETQDODYFZUAMF-QGZVFWFLSA-N 317.341 1.823 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(Cl)cnc2[nH]1 587202312 CKAAZWIBDFGTMX-SNVBAGLBSA-N 323.784 1.690 0 1 DDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(O)c2[nH]1 586939434 OTTWGOLGURBESZ-MRVPVSSYSA-N 321.362 1.042 0 1 DDAF Cc1cc2c(cc1O)[C@@H](C(C)(C)CN(C)C)N[C@H](C(=O)O)C2 963511659 USMOXQXFXCBJTN-ZFWWWQNUSA-N 306.406 1.928 0 1 DDAF COC(=O)c1c(OC)cc(Cc2cnc(N)nc2N)cc1OC 5115717 FAJSZEYRHIXUPR-UHFFFAOYSA-N 318.333 1.036 0 1 DDAF O=C(C[C@@H](O)[C@H](O)CO)c1nccc2c1[nH]c1ccccc12 13383339 RSEGMZMZRFXVDC-TZMCWYRMSA-N 300.314 1.003 0 1 DDAF biogenic Nc1ccc(C(=O)N2CC(=O)N3CCc4ccccc4[C@@H]3C2)cc1 28823661 ISZJJLUQBKDSNQ-KRWDZBQOSA-N 321.380 1.851 0 1 DDAF O=C(NC[C@H](O)CO)c1nc2c(-c3ccccc3)cccc2[nH]1 103268366 UPRVSARQEYFBEX-LBPRGKRZSA-N 311.341 1.313 0 1 DDAF CCC[C@@H](O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26574945 HULWJAWWRJOURG-LSDHHAIUSA-N 306.362 1.981 0 1 DDAF C[C@H]1Cc2cc(Cl)cc3[nH]c(=O)c(=O)n(c23)[C@H]1CC(=O)O 29325705 OQRLRDJMCPBHGC-WKEGUHRASA-N 308.721 1.551 0 1 DDAF CO[P@@](=O)(CC[C@@H](N)C(=O)O)Oc1cccc([N+](=O)[O-])c1 113014862 YZMAWVATPUTBQA-UZJPJQLHSA-N 318.222 1.615 0 1 DDAF CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1 115733853 DUAHKVTYLKLTPV-FZMZJTMJSA-N 300.761 1.892 0 1 DDAF C[C@@H]1[C@@H]2[C@@H](O)C[C@@]34C=C[C@@](CO)(CC[C@H]3[C@@]23CC[C@@]1(O)OC3)C4 2356807847 YFHGZXMSBKPCBL-RVAUNEJZSA-N 320.429 1.837 0 1 DDAF Cn1c(/C=C\CNC(=O)c2cc(Br)c[nH]2)cnc1N 38927984 IHGGTFLLONNOLE-IHWYPQMZSA-N 324.182 1.536 0 1 DDAF COc1ccc(OCCNc2cc(C)cn3c(=O)[nH]nc23)cc1 96907527 YCEXUQQXRVXMLV-UHFFFAOYSA-N 314.345 1.831 0 1 DDAF Cc1cc2nc(CCS(=O)(=O)N(C)C)[nH]c2cc1Cl 586930605 MQENNFBPZQMFHB-UHFFFAOYSA-N 301.799 1.959 0 1 DDAF CC(C)[C@](C)(O)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586885572 BUSFRJNDJYUDPC-AWEZNQCLSA-N 311.407 1.677 0 1 DDAF Nc1ncnc2c1ncn2C(=O)NC12CC3CC(CC(C3)C1)C2 5580681 KMMRHEDXVKAPHE-UHFFFAOYSA-N 312.377 1.935 0 1 DDAF C[C@@H]1O[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)CC[C@@H]1O 14927396 IEOXNDOOKTVJRQ-WTFGDDLMSA-N 308.330 1.498 0 1 DDAF biogenic CN1C[C@@H](C(=O)OCCO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21 169313368 RWZFLPNNEJHZQR-BJJXKVORSA-N 314.385 1.663 0 1 DDAF CCN1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1 2961215 LPOLGRFDIFKGEE-UHFFFAOYSA-N 306.410 1.184 0 3 DDAF O=C1c2ccccc2[C@@]2(O)NC(=S)N(c3ccccc3)[C@]12O 6575372 OPMKYINTKHIAAH-HOTGVXAUSA-N 312.350 1.111 0 1 DDAF Cc1ccc2c(n1)N(C)[C@@H](CO)CCN(Cc1ccccn1)C2 2356290078 JEHRHHHTLQGCCJ-QGZVFWFLSA-N 312.417 1.988 0 1 DDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(O)cc2)C[C@H]2CC[C@@H]1N2C 26493290 RDFDJKYDYAUNDB-UQOMUDLDSA-N 319.357 1.573 0 1 DDAF Cc1noc(C)c1C(=O)N[C@@H]1[C@H](c2ccccc2)C[C@@H](O)[C@H]1O 2356467501 TUBLJNMQYJYSPT-SJXGUFTOSA-N 316.357 1.299 0 1 DDAF CC1=CCC[C@H](C)[C@H](C)OC(=O)C[C@H](O)[C@@](C)(O)C=C[C@H]1O 2356789137 CXVNCHBZRJUHRL-LBYCQVNQSA-N 312.406 1.713 0 1 DDAF N=C(N)NC(=O)c1cnn(-c2ccc3ncccc3c2)c1C1CC1 34041720 XDVMQLKSKLJDES-UHFFFAOYSA-N 320.356 1.921 0 1 DDAF COC(=O)[C@H](CO)NC(=O)c1cnc2ccc(C)cc2c1Cl 40862620 AJLVAOVLUWHZCF-LBPRGKRZSA-N 322.748 1.460 0 1 DDAF CC1=N[C@]2(O)c3ccccc3C(=O)[C@@]2(O)[C@@H]1C(=O)OCC(C)C 136050650 CEGYPWRUHMHQFK-JQFCIGGWSA-N 317.341 1.049 0 1 DDAF Cc1ccc(S(=O)(=O)N2[C@@H](CCO)OC[C@H]2C(C)C)cc1 95599111 KMQGFPXDTKLABL-LSDHHAIUSA-N 313.419 1.749 0 3 DDAF COc1cc(CCCNc2cc(C)cn3c(=O)[nH]nc23)ccn1 96907534 ZGEQEMOJHVPNTB-UHFFFAOYSA-N 313.361 1.779 0 1 DDAF C[C@]12CC(=O)[C@H]3[C@@H]([C@@H](O)C[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@H]2O 238745537 SFVKIBXLXDDNLX-YLSUBBDXSA-N 322.445 1.901 0 1 DDAF NCCOCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587244125 ASFNAMXTEBUCKN-UHFFFAOYSA-N 314.349 1.098 0 1 DDAF CC1=C(c2ccc3[nH]c(-c4ncc(N)cn4)nc3c2)NNC(=O)C1 587253054 ZMTPCWLCKUIUPB-UHFFFAOYSA-N 321.344 1.358 0 1 DDAF N[C@H](C[C@]1(c2ccccc2)NCCc2ccc(O)cc21)C(=O)O 963341165 MASCJMHETNGEHG-SJLPKXTDSA-N 312.369 1.584 0 1 DDAF Cc1ccn2c(C[C@@](F)(C(=O)O)P(=O)(O)O)cnc2c1 1772611523 BHGNUXUMCYYIQT-NSHDSACASA-N 302.198 1.113 0 1 DDAF O[C@H](COC[C@H]1CCCCO1)CN1CCc2ccccc2C1 1772602072 XOCZGQQLSMHODH-ZWKOTPCHSA-N 305.418 1.991 0 1 DDAF C[C@@H]1C[C@H](O)C[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 5763814 BGBCTXXTDYWYHE-RFUOJGKKSA-N 308.330 1.498 0 1 DDAF biogenic CN1CCN(c2nc(CSc3ccccc3)nc(=N)[nH]2)CC1 1857598421 BLSFBNPNIDSZLC-UHFFFAOYSA-N 316.434 1.328 0 1 DDAF COC(=O)c1cccc(OC(=O)c2ccc(NC(=N)N)cc2)c1 27563397 OKURYNRXJHYADM-UHFFFAOYSA-N 313.313 1.998 0 1 DDAF CC(C)[C@H]1C(=O)N[C@H](CO)Cc2coc3cccc(c23)N1C 27714022 UXYXAGGULYETGK-LRDDRELGSA-N 302.374 1.927 0 1 DDAF CC[C@](O)(C(=O)O[C@H]1CCN2CC=C(CO)[C@H]12)c1ccccc1 29321308 OPPDIFZZBCFSSI-LZLYRXPVSA-N 317.385 1.203 0 1 DDAF C[C@@H](Cc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 27734391 ZIILPGVUXDQSAL-SJCJKPOMSA-N 314.385 1.745 0 1 DDAF C[C@@H]1O[C@H](OCCCCCCC=CC(=O)O)[C@@H](O)C[C@H]1O 2356433253 CYRZSEWKKCHVSI-XFMPKHEZSA-N 302.367 1.451 0 1 DDAF CN(C)CCCCCCNc1nccc(N2CCN(C)CC2)n1 72137534 UKYVKLXBLCRVGN-UHFFFAOYSA-N 320.485 1.762 0 1 DDAF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C(C)=CC[C@H]2O)[C@@H]2OC(=O)[C@H](C)[C@@H]21 13321160 PLVZMXKRJMWMNE-PLPMHZTRSA-N 308.374 1.833 0 1 DDAF biogenic CC(=O)O[C@H]1C[C@@H](C)[C@@H]2C(=O)OC[C@@]3(C)CC(C)(C)[C@H]1[C@]23O 40917945 MFOUCDNLAFNKML-SVLWDWOGSA-N 310.390 1.914 0 1 DDAF CC1=C(C(=O)OC2CCCC2)[C@H](C(=O)c2ccoc2)NC(=O)N1 40766748 SSYCNCQERNTKHN-CYBMUJFWSA-N 318.329 1.904 0 1 DDAF COc1ccc([C@]2(O)COc3cc(O)cc(O)c3C2=O)cc1 95486266 NEHBSKLUQKTQFS-MRXNPFEDSA-N 302.282 1.569 0 1 DDAF biogenic,in-vitro C[C@]12CC[C@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43CO)[C@H]1C[C@H](O)C2=O 255205105 DAFZPRAMJKYZNI-SPHXVARUSA-N 320.429 1.822 0 1 DDAF CNS(=O)(=O)c1cc(Nc2ncnc3[nH]cnc23)ccc1C 473112772 DIGDJQFAZACXAW-UHFFFAOYSA-N 318.362 1.313 0 1 DDAF CC(C)COC(=O)N1CC(=O)N(Cc2ccco2)C[C@H](O)C1 299852783 XMHWFGAKDMKQBX-LBPRGKRZSA-N 310.350 1.077 0 1 DDAF O=C1N(Cc2ccccc2)c2ccccc2[C@@]1(O)Cc1nn[nH]n1 653757058 DCYRYOVOVFRENY-KRWDZBQOSA-N 321.340 1.177 0 1 DDAF N=C(N)Oc1ccc(NC(=O)c2ccc(OC(=N)N)cc2)cc1 653819585 DQZIGUUGJJVISU-UHFFFAOYSA-N 313.317 1.483 0 1 DDAF N=c1[nH]c2nc([C@@]3(N)C[C@@H]3c3ccccc3F)nc-2c(Cl)[nH]1 587156396 NBSXUWYSBNJHGT-NXSYQRQQSA-N 318.743 1.851 0 1 DDAF CC(=O)NC1(c2nc3c(O)nc(O)nc3[nH]2)CCC(C)CC1 587234676 TULJWRIFZHKQQH-UHFFFAOYSA-N 305.338 1.306 0 1 DDAF NCCOCCOCCc1nc2cnc3ccccc3c2[nH]1 587245629 BQWFHLDKVISIBM-UHFFFAOYSA-N 300.362 1.646 0 1 DDAF CCCS(=O)(=O)N1CCC(c2nc3ccnc(N)c3[nH]2)CC1 586955901 YUMSNJQFBHNCOY-UHFFFAOYSA-N 323.422 1.459 0 1 DDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(CO)cc2[nH]1 587256948 WQFOLCCILMTOKA-LLVKDONJSA-N 305.378 1.657 0 1 DDAF Nc1n[nH]c2cc(NC(=O)N[C@H]3COc4ccccc4C3)ncc12 1772634259 FDABXSIKVIPHJL-SNVBAGLBSA-N 324.344 1.665 0 1 DDAF C[C@]1(C(=O)NC2CC2)OC(=O)[C@H](CCc2ccccc2)C1=O 169718183 NJPBXKCFSLRHGB-DYVFJYSZSA-N 301.342 1.399 0 1 DDAF CC1CCN(C2CCN(S(=O)(=O)c3cccnc3)CC2)CC1 1857546173 KQMFQJCSCAANSR-UHFFFAOYSA-N 323.462 1.967 0 1 DDAF COc1ccc(C[N@@]2C[C@@H]2Cn2cc(C)c(O)nc2=O)cc1 1857622710 QNRYIOOHCVQAIU-ACJLOTCBSA-N 301.346 1.150 0 1 DDAF O=C(Nc1ccc2c(c1)S(=O)(=O)NC2=O)c1ccccc1 1857605079 VRUPOXNRQPFUED-UHFFFAOYSA-N 302.311 1.371 0 1 DDAF CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)B(O)OC3)cc1 1857629502 IGYCQDCVOMOMKB-UHFFFAOYSA-N 310.118 1.751 0 1 DDAF COc1ccc(CCN2C(=O)c3cccnc3C2=O)cc1OC 212400 AELLGMPHXLOPNS-UHFFFAOYSA-N 312.325 1.938 0 3 DDAF CC(C)(C)c1noc(-c2ccsc2)c1C(=O)NC[C@H](O)CO 776304 BPYKPOLVOSDTHM-JTQLQIEISA-N 324.402 1.784 0 1 DDAF COCCNC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21 6782424 JQFWDDNZQQXQLD-UHFFFAOYSA-N 317.320 1.156 0 1 DDAF O=C(N[C@@H]1CCCNC1)c1ccc(O)c2nc(C3CC3)[nH]c12 118666945 VLDJPBYBKMFSBJ-SNVBAGLBSA-N 300.362 1.628 0 1 DDAF CS(=O)(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1 64734946 LORMQMJHYKXKSS-ZDUSSCGKSA-N 315.464 1.391 0 1 DDAF Nc1nc2c(c(=O)[nH]1)C[C@@H](CNc1ccc(C(=O)O)cc1)CC2 28254350 ZVTWLWNPZSQSIK-VIFPVBQESA-N 314.345 1.267 0 1 DDAF CCOC(=O)C1=C(Nc2ccc(F)cc2)N=CN2CCN=C12 45300506 TVLKSKPWCWZYQT-UHFFFAOYSA-N 302.309 1.768 0 1 DDAF OC[C@@H]1[C@@H](c2ccccc2)CN2CCN(c3ccccn3)C[C@H]12 299852605 VFOKBFRZDLLDLD-KZNAEPCWSA-N 309.413 1.978 0 1 DDAF COc1cc([C@]2(O)CN3CCCC[C@H]3CO2)cc(OC)c1OC 299847178 VCPFDGRYQKWDAY-GUYCJALGSA-N 323.389 1.742 0 1 DDAF CC(C)n1c(=O)n(C)c2ccc(C(=O)c3cnn(C)c3O)cc21 299871567 YQYAYWXBYINPBA-UHFFFAOYSA-N 314.345 1.591 0 1 DDAF Cc1cnc2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c2c1 586929842 GYOBGJNXLRWQLG-UHFFFAOYSA-N 302.359 1.722 0 1 DDAF CC(C)(C)c1cccc2nc(CNCCNCC(=O)O)[nH]c12 587228912 JMUSQQIYXMLVDP-UHFFFAOYSA-N 304.394 1.624 0 1 DDAF OCc1cccc(C2=Cc3nc4nc(O)nc(O)c4cc3CC2)n1 587555119 NPMGMAUSDGNPRG-UHFFFAOYSA-N 322.324 1.810 0 1 DDAF NC[C@]1(c2nc[nH]c2N)CC(=O)c2ccc3c(c2O1)CCCC3 587525704 NJLATMGJLBZLJK-KRWDZBQOSA-N 312.373 1.690 0 1 DDAF CN(C(=O)Cn1nnc(-c2cccnc2)n1)C1CCCCC1 417044 LROOYLNBAMLXQS-UHFFFAOYSA-N 300.366 1.526 0 3 DDAF C[C@@H](Cn1ccnc1)Cn1c(=O)[nH]c2cc(Cl)ccc2c1=O 26381442 LBWJVMNHUULPIE-JTQLQIEISA-N 318.764 1.876 0 1 DDAF O=C1NC(=O)[C@@H](S(=O)(=O)c2cccc3ccccc23)S1 29219432 XUFCYFURAWHVSF-GFCCVEGCSA-N 307.352 1.923 0 1 DDAF CNC(=O)[C@H]1CCC[C@@H]1n1cnc2c(NC3CC3)ncnc21 29132608 IUNQQGMGEJDDHC-QWRGUYRKSA-N 300.366 1.488 0 1 DDAF COc1cc(O)c(C(=O)[C@@H](O)Cc2ccc(O)cc2)c(O)c1 2356536330 JKVAKTSAMZPUMG-AWEZNQCLSA-N 304.298 1.598 0 1 DDAF CO[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2N(C)c1nccc(C2CCCC2)n1 2356751106 JEHXQPORHVURFN-XUWVNRHRSA-N 319.405 1.752 0 1 DDAF CC1=CCC[C@](C)(O)[C@H](C)OC(=O)C=C[C@](C)(O)C=C[C@H]1O 2356820654 FNBLYHJEMUSVQV-ABFRBSLYSA-N 310.390 1.634 0 1 DDAF NC(=O)c1ccc2[nH]c3nc(N)nc(N4CCCCC4)c3c2c1 33992655 LOLXDXHLRVCLMM-UHFFFAOYSA-N 310.361 1.783 0 1 DDAF O=C(O)C(=O)Nc1cc(NC(=O)C(=O)O)c(Cl)cc1Cl 39333571 WWNWGIHFBHDHGR-UHFFFAOYSA-N 321.072 1.040 0 1 DDAF O=C1c2c(cc(O)c(O)c2O)O[C@H](c2ccc(O)cc2)[C@@H]1O 14643852 SPLXVVIJECEDFW-HUUCEWRRSA-N 304.254 1.186 0 1 DDAF biogenic CN1CC(=O)N(c2cccnc2)Cc2c(NC3CC3)ncnc21 71995962 MHTFETYDUQHIJS-UHFFFAOYSA-N 310.361 1.429 0 1 DDAF CN1[C@H]2CC[C@H]1[C@H](C(=O)NCO)[C@@H](c1ccc(Cl)cc1)C2 253690427 MNGVDWYOFWLFNF-LJISPDSOSA-N 308.809 1.972 0 1 DDAF O=C(c1cccs1)N1C[C@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1 299841666 ARJXGSQBUDUHAU-MGPQQGTHSA-N 322.430 1.452 0 1 DDAF Cn1nnc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587580977 FJYZERVBLPACJI-SWLSCSKDSA-N 324.296 1.619 0 1 DDAF O=[S@](Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)CC1CC1 586960702 XRPTXGBYMCXXCQ-IBGZPJMESA-N 314.388 1.468 0 1 DDAF COc1cc2c3c(c1)O[C@@H](c1cnn(CCO)c1)[C@@H](C2)C3=O 587430410 FDJGZWVJZWHBGM-LRDDRELGSA-N 300.314 1.373 0 1 DDAF Cc1nn(Cc2nc3c[nH]c(=N)[nH]c-3n2)c(C)c1Br 586978674 AWOLYTYJUDOTDE-UHFFFAOYSA-N 322.170 1.341 0 1 DDAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Br)c(C)nc2[nH]1 587236731 YKYVAZJCZIOLFM-BQBZGAKWSA-N 309.167 1.878 0 1 DDAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cccnc2[nH]1 586945396 DZOLNPWTMAWAMT-UHFFFAOYSA-N 306.347 1.576 0 1 DDAF COc1cccc2c(C(=O)NCc3cccc(C)n3)nc(N)nc12 1772638191 WUJOWMFJRDCSTK-UHFFFAOYSA-N 323.356 1.854 0 1 DDAF CCOC(=O)[C@H]1Nc2ccccc2S(=O)(=O)n2cccc21 5844386 CHEBHZOQYYXOMC-ZDUSSCGKSA-N 306.343 1.755 0 1 DDAF O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc2c(c1)B(O)OC2 1857584833 ZTKWGHUQIKGHQV-QHHAFSJGSA-N 323.113 1.285 0 1 DDAF CCOC(=O)c1cc2occc2n1CC(=O)N1CCOCC1 4356434 ZPCZFRHVBRUFJV-UHFFFAOYSA-N 306.318 1.270 0 3 DDAF CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)O 26294210 WQTWWNSPEQVTOS-CHWSQXEVSA-N 314.322 1.223 0 1 DDAF COc1ccc(CN2C[C@H]2Cn2cnc3c(N)ncnc32)cc1 66075982 MHVNLFZWROWZPB-SXWUCCAISA-N 310.361 1.302 0 1 DDAF CC1(C)[C@@H](Cn2cnc3c(N)nc(N)nc32)CC[C@@]1(C)CO 28636211 NDHLUBQLXNURAO-PSLIRLAXSA-N 304.398 1.426 0 1 DDAF O=C1O[C@@](O)(Cc2ccc(O)cc2)C(c2ccc(O)cc2)=C1O 2356697546 UJWXDHBTYAGSML-KRWDZBQOSA-N 314.293 1.855 0 1 DDAF CC(=O)C[C@]12OC[C@H](COC(=O)c3ccccc3)[C@H]1CC(=O)O2 38882663 KPLJENFVVZWBMN-JJRVBVJISA-N 318.325 1.728 0 1 DDAF CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(OC)c1O 34343063 KLVUHGFKRXLSDU-NSHDSACASA-N 308.378 1.624 0 1 DDAF N#[N+]/C(=C(/O)CN1CCCC1=O)S(=O)(=O)c1ccccc1 136550186 GMKSEPSFZTUICR-QBFSEMIESA-O 308.339 1.663 0 1 DDAF COCCNC(=O)[C@@]1(C)OC(=O)[C@H]([C@@H](C)c2ccccc2)C1=O 49720158 CHYSCUNCFAGVMX-PPHDSNJXSA-N 319.357 1.054 0 1 DDAF CC/N=c1/c(NC(=O)NCCOC)c(O)oc2ccccc12 137423420 CFJVJEZZGJJHBT-FOWTUZBSSA-N 305.334 1.827 0 1 DDAF CN(C)C(=O)N(CCN1CCOCC1)Cc1ccc(O)cc1 40917171 SGWVJQJZPYOBQB-UHFFFAOYSA-N 307.394 1.208 0 1 DDAF CC(C)Sc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO 84669709 XTNRYLZVZUOMAL-WTKPLQERSA-N 321.406 1.125 0 1 DDAF COc1cc2c3c(c1)O[C@H](c1cnc(OC)nc1N)[C@@H](C2)C3=O 587433065 MWDODBPPJWRONX-XPTSAGLGSA-N 313.313 1.565 0 1 DDAF NS(=O)(=O)c1ccc(CCc2nc3cc(F)cnc3[nH]2)cc1 586930034 MORGANZXFUXPRW-UHFFFAOYSA-N 320.349 1.530 0 1 DDAF CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169302248 OGDVEMNWJVYAJL-GMYLRJOYSA-N 313.397 1.891 0 1 DDAF CCOc1cc(/C=c2\[nH]c3n(c2=O)CCCCC=3)ccc1O 169689806 MJPSXKUVUKLRJQ-RAXLEYEMSA-N 300.358 1.074 0 1 DDAF CC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)C2CC2)[C@H]1c1ccccc1 2356289679 XSTJJDIJIGJEOD-RYRKJORJSA-N 316.401 1.626 0 1 DDAF CC(=C[C@H](C)[C@H](C)O)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@]1(C)O 2356385378 YPVPXINVSPPRIQ-VFIKHXBRSA-N 324.373 1.723 0 1 DDAF C[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 27518213 RISACPRBCPWNOW-JSGCOSHPSA-N 318.373 1.200 0 1 DDAF COc1ccc2[nH]c3c(c2c1)[C@@H](CCOC(C)=O)CNC3=O 28901757 CFGCMBQPGUSLQM-JTQLQIEISA-N 302.330 1.957 0 1 DDAF Cc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)c2ccncc2)cc1 2356395399 PKGPFSLKAVRLQC-QAETUUGQSA-N 312.369 1.398 0 1 DDAF C[C@]12CC[C@H]3O[C@@H](CN)OC[C@]3(C)[C@H]1CC[C@H]1OC(=O)C[C@H]12 2356874195 YTUUQJIRINEBJY-PWWGLGRLSA-N 309.406 1.835 0 1 DDAF CN1CCN(c2nc3c(=O)c4ccccc4[nH]c3s2)CC1 27734654 DYHPTVCZCVAMOO-UHFFFAOYSA-N 300.387 1.890 0 1 DDAF CCN1C(=O)OC[C@@H]1C(=O)NCc1ccc(F)cc1Cl 43199812 IHXUAUQICBCLFY-LLVKDONJSA-N 300.717 1.936 0 1 DDAF COc1cc([C@@H]2Oc3cc(O)ccc3C(=O)[C@H]2O)ccc1O 14728152 OILXOIAGIWQYOO-CVEARBPZSA-N 302.282 1.784 0 1 DDAF biogenic CCc1oc2cccc(O)c2c(=O)c1C(C(=O)OC)C(=O)OC 85557093 RWXXSKVRWKXZGD-UHFFFAOYSA-N 320.297 1.491 0 1 DDAF c1ccc(CO[C@@H]2[C@@H]3OCCOC[C@H]3O[C@H]3OCCO[C@@H]32)cc1 238732473 DKGXMMFABMSMNH-WRQOLXDDSA-N 322.357 1.128 0 1 DDAF CC/C=C\C[C@H](O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 96094864 YVCSXKPTXFIUHA-ASOISWSRSA-O 302.391 1.186 0 1 DDAF in-vitro C[C@@]1(c2nc3c(N)ncnc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173338 BTUWFFJDNIXQJU-HNNXBMFYSA-N 313.292 1.703 0 1 DDAF CC1(C)OC(=O)C[C@@H]1c1nc2cccc(S(N)(=O)=O)c2[nH]1 586910229 OHOYCJLOTSSAAA-SSDOTTSWSA-N 309.347 1.019 0 1 DDAF NCc1ncc(S(=O)(=O)c2ccc3cccnc3c2)s1 1857560723 QJNQTSZHOBAFIV-UHFFFAOYSA-N 305.384 1.983 0 1 DDAF O=C(NC1CCCC1)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)N1CCOCC1 150242501 ONHUITOWOIOJSB-VDERGJSUSA-N 318.417 1.342 0 1 DDAF CC(C)(C)NC(=O)Sc1ccccc1C(=O)NCCC(N)=O 9202 LSLHFWVTOUYNQS-UHFFFAOYSA-N 323.418 1.892 0 1 DDAF O=C(CN1N=C(c2ccccc2)CCC1=O)NC[C@H]1CCCO1 219604 CANUDIGARVOWFN-CQSZACIVSA-N 315.373 1.308 0 1 DDAF COCCO/C(O)=C1\C(C)=Nc2ncnn2[C@@H]1c1ccco1 101723886 DUIDZDOQMLKSPU-RVROTUBLSA-N 304.306 1.999 0 1 DDAF CCN(CC)C(=O)n1cnc(S(=O)(=O)CCC(C)C)n1 103176647 HLXOKHGYWIXQCW-UHFFFAOYSA-N 302.400 1.408 0 1 DDAF CCCc1nc(N)nc(N)c1Cc1cc(OC)c(O)c(OC)c1 27625032 CJQWKDCPNDUIED-UHFFFAOYSA-N 318.377 1.907 0 1 DDAF CC(=O)NC=CSC1=C(C(=O)O)N2C(=O)[C@H](C(C)C)[C@@H]2C1 2356471227 LMCMRDZMDLAQJY-GXSJLCMTSA-N 310.375 1.510 0 1 DDAF COc1cc(O)c2c(c1)C(=O)[C@@H]1C[C@](C)(OC)OC[C@H]1[C@H]2O 2356588135 JSVRKOTVDFJIKS-HOJOPBEUSA-N 308.330 1.646 0 1 DDAF Cn1cc(CNC[C@@H]2Cn3c(-c4ccccc4)cnc3CO2)cn1 2356605627 MWBDFGWTDGSOGV-MRXNPFEDSA-N 323.400 1.972 0 1 DDAF CCCNC(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccccc1 2356661092 XYPLFMPLIUZULG-GJZGRUSLSA-N 303.406 1.464 0 1 DDAF N[C@]1(C(=O)O)[C@@H](C(=O)O)[C@@H]2C[C@H]1[C@H](CCc1ccccc1)C2 64539729 NXAGPXNHRZPSRN-KAHPBISDSA-N 303.358 1.758 0 1 DDAF Nc1nc(N2CCN(Cc3ccc4ccccc4n3)CC2)n[nH]1 27656880 XCBNUTHSDSBYGI-UHFFFAOYSA-N 309.377 1.257 0 1 DDAF CCCCNC(=O)[C@]1(C)CCC(=O)N1CCCn1ccnc1 199398213 WHJMBERYEMQGBC-INIZCTEOSA-N 306.410 1.571 0 3 DDAF Oc1ccc(OC[C@H](O)CNCCOc2ccccc2)cc1 147122637 VSXJUNJARXFZBK-OAHLLOKOSA-N 303.358 1.801 0 1 DDAF COC(=O)c1cc2nc(CS(=O)(=O)C3CCCC3)[nH]c2cn1 586924502 QZMVLHFLJHPMHP-UHFFFAOYSA-N 323.374 1.602 0 1 DDAF Oc1cccc([C@H](O)c2nc3c(S)nc(S)nc3[nH]2)c1 586889587 GOKIYHRCLYWCIZ-QMMMGPOBSA-N 306.372 1.718 0 1 DDAF COc1ccc([C@H](O)[C@H](C)c2nc3c(O)nc(O)nc3[nH]2)cc1 587938735 ZJFMHUBNEBXYNC-WRWORJQWSA-N 316.317 1.610 0 1 DDAF O=C1C[C@H]([C@H]2NNC(=S)N2)Oc2c1ccc1c2CCCC1 587531222 GRIPYODAEBEGQA-TZMCWYRMSA-N 303.387 1.208 0 1 DDAF O=C(O)c1ccccc1[C@@]1(C(=O)O)NCCc2ccc(O)cc21 963340173 FXEPDRXEOUCFAE-QGZVFWFLSA-N 313.309 1.564 0 1 DDAF O=C1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1O 169720721 QDSAUUOUBPKTKQ-DZGCQCFKSA-N 304.254 1.245 0 1 DDAF c1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1 206728790 WZDSAEDQRWUJTE-UHFFFAOYSA-N 306.391 1.365 0 1 DDAF NS(=O)(=O)c1cccc(Nc2ncc3c(n2)CCCC3)c1 1857605501 ASNDURJGUUDPHG-UHFFFAOYSA-N 304.375 1.746 0 1 DDAF O=C(O)C[C@@H]1CC=C[C@H]2c3cc4c(cc3C(=O)N[C@@H]12)OCO4 1634479 VVVYVEBZOTYCIR-UTEYVOQOSA-N 301.298 1.662 0 1 DDAF CC(=O)O[C@@H]1C[C@@](C)(O)[C@H](OC(C)=O)C=C1C=CC(C)(C)O 2356349305 BWCNZEJDTPEDRZ-IIAWOOMASA-N 312.362 1.258 0 1 DDAF O=c1c(F)cn([C@@H]2CCCO2)c(=O)n1CCCCCCO 4167761 ZWRYQQDISGPUDL-LBPRGKRZSA-N 300.330 1.011 0 1 DDAF CN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2nn(C)cc21 6523760 MBIQBJZHIHWLLA-UHFFFAOYSA-N 306.347 1.181 0 1 DDAF COC(=O)C1(C(=O)OC)Cc2conc2[C@H]1c1ccccc1 8682156 GGRYKQDIIYWLII-GFCCVEGCSA-N 301.298 1.695 0 1 DDAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1nc(-c2ccccc2)n[nH]1 101758891 NQUIAPOZNBJGAP-LPWJVIDDSA-N 306.325 1.783 0 1 DDAF Nc1ccc(S(=O)(=O)c2cc(N)c3ncccc3c2N)cc1 29475438 JWPJHKASIPKVQZ-UHFFFAOYSA-N 314.370 1.814 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc([S@](=O)CF)cc2)C(=O)O1 26569894 BSDZSHFIKXJHFU-MQJDWESPSA-N 314.338 1.183 0 1 DDAF CC1=C2C[C@@]34C[C@@](C)(O[C@]3(O)[C@@]3(O)CO[C@@H](C3)C4=O)[C@@H]2CC1 2356476761 JSHVBRIPINRJRD-HGQHLBGYSA-N 306.358 1.073 0 1 DDAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccncc3)C[C@@H]12 27708085 NRHVTUODZUNMCK-UBHAPETDSA-N 320.370 1.223 0 1 DDAF CNC(=O)C[C@@H]1CCCCN1c1ccnc(-n2ccnc2)n1 35275454 GRAWOJQOGVVJGB-LBPRGKRZSA-N 300.366 1.157 0 1 DDAF Cc1n[nH]c(-c2cc(Cl)c(O)cc2O)c1N1CCNCC1 34161797 GNPCCBUOIKREPP-UHFFFAOYSA-N 308.769 1.859 0 1 DDAF C[C@H](CCOc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)O 6491722 AQYVBRADYQRCEE-SNVBAGLBSA-N 309.318 1.381 0 1 DDAF biogenic NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 95675688 PNFPPQXPTKVRON-RDBSUJKOSA-N 311.357 1.205 0 1 DDAF Cc1nc([C@H]2C[C@@H]2c2nnc(C)o2)cc(-n2nc(C)nc2C)n1 142994605 ZKTOHHKAYFDNFM-RYUDHWBXSA-N 311.349 1.945 0 1 DDAF CCC(=O)NC[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CC1 95895269 DBXQDVCIPBRIDR-ZMSDIMECSA-N 316.401 1.278 0 1 DDAF CCC/N=c1\c(NC(=O)CC(=O)OC)c(O)oc2ccccc12 617996279 LNDPDZKGOXMEJK-VKAVYKQESA-N 318.329 1.951 0 1 DDAF COc1ccccc1CN1C[C@H]2CN(C(C)=O)CCO[C@@H]2C1 299842179 KRWNWCQDIKLTHU-DOTOQJQBSA-N 304.390 1.374 0 1 DDAF O=C([C@H]1CCS(=O)(=O)C1)n1nc2cc1Oc1ccc(F)cc1-2 587876604 RNDKLTLARVRCPT-QMMMGPOBSA-N 322.317 1.870 0 1 DDAF Nc1ncnc2nc(-c3ccc(F)c(Br)n3)[nH]c12 587155069 JCLAPCNKFRKQKC-UHFFFAOYSA-N 309.102 1.899 0 1 DDAF CCOC(=O)[C@@H]1COC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587407107 AHMAMCMCQLJPAG-MEDUHNTESA-N 305.330 1.491 0 1 DDAF CSc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2ncnc(Cl)c12 13809450 GFGFBPLBDBDSPS-JJNLEZRASA-N 315.782 1.446 0 1 DDAF C[C@@H](C(=O)NCCCN1[C@@H](C)CCC[C@@H]1C)N1CCCC1=O 169336809 CNJCHSCJRZYQDB-KKUMJFAQSA-N 309.454 1.767 0 1 DDAF COc1ccc(-c2cccs2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857752510 RZBYBMNBPCDNEE-MIGQKNRLSA-N 322.382 1.578 0 1 DDAF CCN(CC)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)NC(C)C 2356307813 VEEJNNKZXWDXTO-JYJNAYRXSA-N 310.486 1.746 0 1 DDAF O=C(O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@H]1O3 102765352 UEGKCDQDZOUFSN-IATRGZMQSA-N 319.744 1.707 0 1 DDAF CCNCCN(CC)S(=O)(=O)c1cccc2cnccc12 27558275 PEFBSSXMEQKZOI-UHFFFAOYSA-N 307.419 1.855 0 1 DDAF Cn1cnc2cc(-c3ccc(C(C)(C)O)cc3)nc(N)c2c1=O 115622347 HZQCPJHMANEWNE-UHFFFAOYSA-N 310.357 1.805 0 1 DDAF Fc1cccc(-c2nc(CNCCN3CCOCC3)co2)c1 72183877 GRKDPKCEUACYDS-UHFFFAOYSA-N 305.353 1.903 0 1 DDAF COC(=O)[C@]1(O)C(Cl)=Cc2oc3cccc(O)c3c(=O)c21 13407020 BRVCZJVNBKLHKH-AWEZNQCLSA-N 308.673 1.453 0 1 DDAF biogenic Nc1nc(-c2cccnc2)cc2nn(Cc3ccccc3)c(=O)n12 71317331 IFBSMFNZLJHGQZ-UHFFFAOYSA-N 318.340 1.584 0 1 DDAF CC(C)n1cnnc1-c1cccc(NC(=O)c2cnn(C)c2)n1 1911577652 RTLJSJQFOKJTGO-UHFFFAOYSA-N 311.349 1.907 0 1 DDAF Cc1ccc(S(=O)(=O)N2N=Cc3cc(C)ccc3B2O)cc1 195056309 DWFSBWYDPUVLQJ-UHFFFAOYSA-N 314.175 1.029 0 1 DDAF O=C(c1cc2c(Nc3ccncc3)ncnn2c1)N1CCOCC1 299824133 ANOBSPXHFLGJIK-UHFFFAOYSA-N 324.344 1.340 0 1 DDAF NS(=O)(=O)c1ccc(CCc2nc3ccccc3[nH]2)cc1 586930427 SSRFFWLOAKJONU-UHFFFAOYSA-N 301.371 1.996 0 1 DDAF O=S(=O)(O)c1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1 586916989 QKPRSTAKGGBTBR-GFCCVEGCSA-N 312.347 1.270 0 1 DDAF COc1ccc(CCc2ccc3c(O)nc(O)nc3n2)cc1O 587558700 CEJIDPJEABYBMI-UHFFFAOYSA-N 313.313 1.935 0 1 DDAF COc1ccccc1C(=O)Cc1ccc2c(O)nc(O)nc2n1 587559009 DPOIKXSKSKOYMX-UHFFFAOYSA-N 311.297 1.870 0 1 DDAF O=C(C1=NN=C2N=NNN2[C@@]1(O)C(F)(F)F)c1ccccc1 1772610743 UISCBLVXESQFLQ-JTQLQIEISA-N 312.211 1.033 0 1 DDAF CCCn1c(=O)c2[nH]c([C@@](C)(O)CC)nc2n(CCC)c1=O 12405331 ZWCMMQWILPWAML-HNNXBMFYSA-N 308.382 1.324 0 1 DDAF COc1ccc(C[N@]2C[C@H]2Cn2cc(C)c(O)nc2=O)cc1 1857622712 QNRYIOOHCVQAIU-SCLBCKFNSA-N 301.346 1.150 0 1 DDAF O=S(=O)(NCCc1ccccc1)NCCc1ccccc1 66252080 YPZZAIYKVIZNIS-UHFFFAOYSA-N 304.415 1.896 0 1 DDAF Cn1ncc(N2CC[C@@H](CNC3Cc4ccccc4C3)C2)cc1=O 23192629 ASXMACMHJDMOPR-AWEZNQCLSA-N 324.428 1.364 0 1 DDAF C[C@H]1CN(S(=O)(=O)C(C)(C)C)[C@H](CCO)/C1=C\CCO 61924387 PRVHRRDZNQVVAP-BAJBZYGVSA-N 305.440 1.126 0 3 DDAF O=C1OC[C@H](C(=O)NCc2ccccc2)N[C@H]1Cc1ccccc1 40567846 ORMAGLLOPOBCBO-DLBZAZTESA-N 324.380 1.429 0 1 DDAF C[S@@](=O)c1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1 45352609 BBCYMZVMBSAZBQ-QFIPXVFZSA-N 311.362 1.991 0 1 DDAF CCCn1c(NC(=O)[C@@H]2CCC(=O)NN2)nc2ccccc21 198999251 FTUKNURQOOMQEG-NSHDSACASA-N 301.350 1.168 0 1 DDAF O=C1NN[C@H](C(=O)Nc2n[nH]c3ccccc23)[C@H]2CCCC[C@H]12 618014947 OZGORLWQPXGMHI-KWBADKCTSA-N 313.361 1.311 0 1 DDAF Cc1nn(CC(=O)O)c(C)c1-c1ccc2c(O)nc(O)nc2n1 587557021 FNROWOKQPVQXSQ-UHFFFAOYSA-N 315.289 1.001 0 1 DDAF C[S@](=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587563231 PXUNPIPZBODLKE-NRFANRHFSA-N 301.327 1.840 0 1 DDAF CCOc1n[nH]c(-c2nc3ccnc(N)c3[nH]2)c1Br 586980216 RUCWNFXBECIILU-UHFFFAOYSA-N 323.154 2.091 0 1 DDAF Oc1nncc2nc([C@H](O)c3ccc(Br)cc3)[nH]c12 586996600 HUCMETMLFHCXPQ-SNVBAGLBSA-N 321.134 1.903 0 1 DDAF CNC(=O)C[C@@]1(C)c2cc(OC)ccc2CCN1CCCOC 961319398 IHFYLOUIQVPZEI-SFHVURJKSA-N 320.433 1.941 0 1 DDAF O=C(O)c1ccccc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 5091423 NUEZXFVDIOSLKS-DTVLGXAZSA-N 301.298 1.846 0 1 DDAF C[C@H](C(=O)Nc1cccnc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 13147433 FUFFUWWYBZPBKF-FQEAEBOJSA-N 311.341 1.216 0 1 DDAF COc1ccccc1CCN1[C@H]2[C@@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@@H]35)[C@@H]2[C@@H]6[C@]41O 169615240 PSBBAGWMKGXQRW-MBFGGXTFSA-N 309.409 1.998 0 1 DDAF Cc1cccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2ccccn2)c1 2356306297 JWTBDKSEAFPZLF-QMCVQRASSA-N 312.369 1.398 0 1 DDAF O=C1c2c(cc3c(c2O)OCO3)O[C@H](c2ccccc2)[C@@H]1O 100822244 WVADKXWSLHLDCL-HUUCEWRRSA-N 300.266 1.798 0 1 DDAF endogenous,in-man Cc1cc(=O)cc2c3c1C[C@@]1(O)[C@@H]3[C@]3(CC2)C(=O)O[C@@H]1C[C@@H]3C 2356621767 PKYNSKWZQXVGLT-XTWWEIAMSA-N 312.365 1.624 0 1 DDAF CC(=O)OC1=C[C@@H](COC(=O)Cc2ccccc2)OC(=O)C=C1 2356674604 OAFSFMBYTFTPBL-HNNXBMFYSA-N 316.309 1.701 0 1 DDAF CC1=N[C@]2(O)c3ccccc3C(=O)[C@]2(O)[C@@H]1C(=O)OCC(C)C 136050463 CEGYPWRUHMHQFK-XKQJLSEDSA-N 317.341 1.049 0 1 DDAF C[C@@H](CCOC(=O)N(C)C)N(C)C[C@@H](O)Cc1ccccc1 473088996 PXCIIAJSUSWLSD-HOCLYGCPSA-N 308.422 1.999 0 1 DDAF O=C1CSC[C@H](c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)N1 587042250 BQZPDEHQZYJLMI-SSDOTTSWSA-N 313.285 1.789 0 1 DDAF COC(=O)c1nc2nc(O)nc(O)c2cc1Cc1ccccc1 587559721 MAIFXWWXZPZWBG-UHFFFAOYSA-N 311.297 1.813 0 1 DDAF CCOC(=O)C1(c2ccc3c(O)nc(O)nc3n2)CCCC1 587560264 ZSIQKQAKFODLTK-UHFFFAOYSA-N 303.318 1.811 0 1 DDAF Nc1nc(O)c2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2n1 587052434 TZGLDSJGEHXDFC-SSDOTTSWSA-N 320.740 1.242 0 1 DDAF NC(=O)c1ccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2c1 587961537 LLFGWBVSXKGTMR-UHFFFAOYSA-N 309.325 1.880 0 1 DDAF COc1ccc([C@@H](O)c2cn(C[C@H]3COC(C)(C)O3)nn2)cc1 1772636242 GKVKVPIUOWDCEV-DZGCQCFKSA-N 319.361 1.520 0 1 DDAF CCS(=O)(=O)Nc1cccc2c1CCC[C@@]2(O)c1c[nH]cn1 13580222 QXDZMDJDFLOFJK-HNNXBMFYSA-N 321.402 1.744 0 1 DDAF CCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(O)c1 169317315 YOFCFJJROUBJHT-LBPRGKRZSA-N 311.382 1.271 0 1 DDAF CN1CCN(c2nc(N)nc3ncc(-c4ccccc4)nc23)CC1 27407341 VKTHZXHNRXEUIM-UHFFFAOYSA-N 321.388 1.421 0 1 DDAF C1=c2c([nH]c3ccccc23)=C2[C@H]3CC[C@@H]([C@H]4CCCN[C@H]34)N2C1 2356825192 AIIXSQZOCURLOD-FZCLSBEQSA-N 305.425 1.533 0 1 DDAF COn1ccc2c(c1=O)[C@@H]1[C@@H](C)[C@@H](O)[C@@H](C)C[C@@]1(C)[C@H](C)O2 38229163 MQGVAUZSLCHPHW-SXVPISRNSA-N 307.390 1.814 0 1 DDAF CC(=O)OC[C@@H]1O[C@H](Sc2ccccn2)C=C[C@H]1OC(C)=O 254080581 WEJNVQBVBINUNA-VNHYZAJKSA-N 323.370 1.950 0 1 DDAF O=C1C[C@](CO)(C[C@H](O)CO)Oc2c1ccc1c2CCCC1 587529285 MUVSIFLLCIPMTQ-SJCJKPOMSA-N 306.358 1.005 0 1 DDAF Cc1cc2c(cc1O)[C@H](c1cc(F)ccn1)N[C@H](C(=O)O)C2 963469844 KTIFXTDHMHBXCF-DZGCQCFKSA-N 302.305 1.923 0 1 DDAF COC(=O)c1ccc(Nc2n[nH]c3c2CN(C(C)=O)CC3)cc1 1772636412 LQUIXMWIBNXAAR-UHFFFAOYSA-N 314.345 1.845 0 1 DDAF CCOC(=O)C(=CNc1ccc2[nH]ncc2c1)C(=O)OCC 14956341 GKXNONPLTPYLCW-UHFFFAOYSA-N 303.318 1.985 0 1 DDAF CCOC(=O)N[C@@H]1[C@@H]2CC(=O)[C@@H](O2)[C@@H]1OCc1ccccc1 16957543 IQQHHPWRSOVMNA-GBJTYRQASA-N 305.330 1.427 0 1 DDAF COC(=O)/C=C1\C(=O)N(C(C)=O)c2ccc(Br)cc21 4713057 WACRDJCCYIXPRI-POHAHGRESA-N 324.130 1.899 0 1 DDAF COC(=O)N[C@H](/C=C/c1ccccc1)[C@@H](C(C)=O)C(=O)OC 8689943 UGRJGXUZAFZMOI-NPUYYSGSSA-N 305.330 1.803 0 1 DDAF CCc1cccc(CC)c1NC(=O)N(CC(=O)O)CC(=O)O 42988758 JJHXFVWMGFUSBB-UHFFFAOYSA-N 308.334 1.815 0 1 DDAF COc1c2c(c3oc(=O)ccc3c1O)O[C@H](C(C)(C)O)CO2 14683756 WNUVTZZRMSEUGI-QMMMGPOBSA-N 308.286 1.418 0 1 DDAF biogenic CSc1ccccc1CN([C@H]1CCNC1)S(C)(=O)=O 40918037 BUJVJHVEEOZSIE-LBPRGKRZSA-N 300.449 1.532 0 1 DDAF NCC1CCC(CNC(=O)c2csc3nc[nH]c(=O)c23)CC1 96933959 NBHFKTYRCXEMSZ-UHFFFAOYSA-N 320.418 1.480 0 1 DDAF Nc1ncnc2[nH]c([C@@H]3CS[C@H](Cc4ccccc4)N3)nc12 587038558 AMHGZFHVVCZFBJ-WDEREUQCSA-N 312.402 1.881 0 1 DDAF CCn1cc(N)c(C(=O)n2ncc3ccc(Cl)cc3c2=O)n1 587652292 BKKGLQXWFFKLLP-UHFFFAOYSA-N 317.736 1.537 0 1 DDAF C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587532800 NYRMAYWURBOUNE-JTXWPSEQSA-N 306.358 1.002 0 1 DDAF Cc1c(O)ccc2c1[C@]1(CCC[C@H](C)C1=O)N[C@H](C(=O)O)C2 963529235 WGEIOGGVXMITPH-OVSFNBESSA-N 303.358 1.884 0 1 DDAF CN1CCCC[C@@H]1COC[C@@H](O)CN1CCc2ccccc2C1 1772589224 ZAGNHSUWFWPRND-MOPGFXCFSA-N 318.461 1.907 0 1 DDAF Cc1nn([C@H](C)C(=O)NC2CC2)c(=O)c2cc3sccc3n12 5108623 KRUWRLIUMAMCRG-MRVPVSSYSA-N 316.386 1.859 0 1 DDAF O=C(NCCS(=O)(=O)NC1CCCCC1)c1ccccc1 4940899 FETPEKUYTBVEOE-UHFFFAOYSA-N 310.419 1.669 0 3 DDAF O=C(CCc1ccccc1)NCc1nc2ncccc2c(=O)[nH]1 58591523 PKQOVHPVASDOMA-UHFFFAOYSA-N 308.341 1.567 0 1 DDAF O=c1oc(C=Cc2cccc(O)c2)cc2c1[C@@H](O)C[C@@H](O)O2 2356399725 FUNLYCYTCODKLE-JSGCOSHPSA-N 302.282 1.650 0 1 DDAF CC(=O)O[C@@H]1C=C2C(=O)O[C@H](O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356508040 AXYROLCKVUMFEF-UJQKECMMSA-N 324.373 1.297 0 1 DDAF C[C@@H]1O[C@H](OCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O 2356541672 WGGIJTBDSYSSPD-JLNYLFASSA-N 304.383 1.675 0 1 DDAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc(OC)c(OC)c2)C1 61908970 JXJZUWWNFLCBHB-KRWDZBQOSA-N 320.389 1.692 0 3 DDAF CO[C@@]12CC[C@@]3(CO1)[C@@H]1CCC[C@H](O)[C@@H]1C[C@@H]1OC(=O)[C@]2(C)[C@H]13 2356610853 ABTVKQSARLIFSE-YZCQARBPSA-N 322.401 1.868 0 1 DDAF CC=C1C[C@H]2[C@H](OC)Nc3cc(O)c(OC)cc3C(=O)N2C1 2356625651 UQVNRKBFAXNOGA-WFASDCNBSA-N 304.346 1.960 0 1 DDAF CCC[C@@H](O)C[C@@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1 2356733236 HAVDCISWEFIHPB-ZYHUDNBSSA-N 308.330 1.659 0 1 DDAF CNc1nc(N2CCN(C)CC2)nc(Cl)c1Br 29203383 ZJUJZPDAUHTVQJ-UHFFFAOYSA-N 320.622 1.686 0 1 DDAF O=C(OCc1cn(Cc2ccc(F)cc2)nn1)c1cnccn1 1911573935 IRDOBSLSBKQGFT-UHFFFAOYSA-N 313.292 1.613 0 1 DDAF COCCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)C[C@H](C)N2 82206998 CHURPXWQBIXHDA-NSHDSACASA-N 324.425 1.319 0 1 DDAF CCCCOc1nc(N)c2nc(O)n(CC3CCNCC3)c2n1 141345890 KQKOTWIRVBFDNP-UHFFFAOYSA-N 320.397 1.293 0 1 DDAF CCOC(=O)/C=C1/C(=O)N(CC(=O)OCC)c2ccccc21 144237892 NCZYOOPHMYUEHI-FMIVXFBMSA-N 303.314 1.543 0 1 DDAF CC(C)CNS(=O)(=O)C[C@@H]1NCc2cc3c(cc21)OCO3 96019108 AYYDFTBIFMJESH-LBPRGKRZSA-N 312.391 1.135 0 3 DDAF CC1(C)O[C@@H]2O[C@@H]3[C@H](CN)O[C@H](c4ccccc4)O[C@H]3[C@@H]2O1 263591608 WDJTYDGUYHVEBN-RHTUOURWSA-N 307.346 1.304 0 3 DDAF Nc1nccc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c12 586924632 SKCXDECCTXLBRA-VQHVLOKHSA-N 300.343 1.985 0 1 DDAF COc1ccc(OC)c(-c2nc3c(O)nc(O)nc3[nH]2)c1OC 587928205 YBLVXFZYNUMDGR-UHFFFAOYSA-N 318.289 1.457 0 1 DDAF COC(=O)c1ccccc1CCc1c(O)nc(O)nc1C(=O)O 1772571563 VLLPXQBFFRGQJT-UHFFFAOYSA-N 318.285 1.158 0 1 DDAF Cc1cccn2c(C[C@](F)(C(=O)O)P(=O)(O)O)cnc12 1772635515 BPQKKPWGRJQZSL-LLVKDONJSA-N 302.198 1.113 0 1 DDAF COCCNC(=O)CCC1CCN([C@@H]2CCSC2)CC1 12430910 NCQAHRRGAVPGKE-CQSZACIVSA-N 300.468 1.747 0 1 DDAF O=C(C[C@@H]1C(=O)NCCN1CC1CCCCC1)NC1CCC1 14980937 KZOCBPJWVSLCOD-OAHLLOKOSA-N 307.438 1.426 0 1 DDAF Cc1noc(C)c1CCN1CCN([C@H]2CCCC[C@@H]2O)CC1 19791206 UJNVTFMKPXYMKJ-IRXDYDNUSA-N 307.438 1.755 0 1 DDAF CCn1c(COc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 169699054 KOLZSUIRHOBBEL-UHFFFAOYSA-N 314.345 1.033 0 1 DDAF COc1ccc(CNC(=O)c2c(O)cc(O)cc2O)cc1O 27425958 XMIPBMBAYILFBS-UHFFFAOYSA-N 305.286 1.448 0 1 DDAF CC(C)(C)NC[C@H](O)COc1cccc2[nH]cc(CC(N)=O)c12 1322222 IXLUTGMNWZJVCY-LBPRGKRZSA-N 319.405 1.324 0 1 DDAF in-vitro COC[C@@H]1O[C@@H](Sc2ccccc2)[C@@H](O)[C@@H](OC)[C@@H]1OC 6009878 NCPMWJTYPRHYFB-AHDPXTMNSA-N 314.403 1.541 0 1 DDAF O=C(NC[C@H]1CCCNC1)c1ccc(O)c2nc(C3CC3)[nH]c12 118662125 VCFNQZLCDVKCQD-JTQLQIEISA-N 314.389 1.875 0 1 DDAF Cc1nc(CN)cc(N2CCC(CN3CCCC3=O)CC2)n1 39489814 ZPEYHRXYOKDOQV-UHFFFAOYSA-N 303.410 1.083 0 1 DDAF O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCOC3 73197945 FQIOOGDMVOLMFS-UHFFFAOYSA-N 317.732 1.664 0 1 DDAF CO[C@]12CC[C@](C)(/C=C3\OC(=O)C(CO)=C3[C@@H](O)C[C@H]1C)O2 195524297 VDFYFLJYQRIOKN-QEOFPABLSA-N 310.346 1.029 0 1 DDAF COc1cc2c3c(c1)O[C@](C)(c1ccc4nnnn4c1)[C@@H](C2)C3=O 587437447 ZROXXABWXUCZDE-YVEFUNNKSA-N 322.324 1.796 0 1 DDAF Nc1cc(-c2nc3ccc(CCO)cc3[nH]2)ccc1CC(=O)O 587248992 DUWHLAJAWLQMQH-UHFFFAOYSA-N 311.341 1.974 0 1 DDAF Nc1ncc(-c2cccc(-c3nc4c(O)ncnc4[nH]3)c2)cn1 587253566 BPCNHYBBETUQRS-UHFFFAOYSA-N 305.301 1.765 0 1 DDAF CCOC(=O)[C@H](CC(C)=O)c1ccc2c(O)nc(O)nc2n1 587559506 JMBBZOWCUHQMMV-SECBINFHSA-N 305.290 1.062 0 1 DDAF COc1nccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc12 586929933 JLVDXFKSXOQURZ-UHFFFAOYSA-N 318.358 1.422 0 1 DDAF COc1cc2c(cc1OC)C(=O)N/C(=C/SCC(=O)O)N2 957853822 RSHNFBDAPVEXQJ-VZUCSPMQSA-N 310.331 1.476 0 1 DDAF c1ccc(CCn2cnc3c(N4CCOCC4)ncnc32)cc1 1772577078 PBYBLMAZKBYICL-UHFFFAOYSA-N 309.373 1.906 0 1 DDAF COc1cc(Cc2cn(C)c(N)nc2=N)cc(OC)c1OC 169728541 KYEWGTGCUPVNPB-UHFFFAOYSA-N 304.350 1.098 0 1 DDAF COc1ccccc1CNC(=O)Cn1nnc(-c2ccncc2)n1 1360653 OJEJKWUQFREXKZ-UHFFFAOYSA-N 324.344 1.060 0 3 DDAF O=[S@](c1ccccc1)[C@H]1C[C@@H]2CC3(CC[C@@]21O)OCCO3 1860434 LFDNYAPGGVCAIS-ODKMCVQBSA-N 308.399 1.841 0 1 DDAF O=C(O)c1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1 4671370 MUEOWMYPHOFAMJ-RHYQMDGZSA-N 305.286 1.202 0 1 DDAF O=C(O)c1cn2c3c(c(Cl)c(F)cc3c1=O)[S@](=O)CC2 27524357 QXQDUQBYRNYAQG-FQEVSTJZSA-N 315.709 1.613 0 1 DDAF Nc1nccc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 103894462 FCWHHBGWKKKCSA-UHFFFAOYSA-N 304.375 1.510 0 1 DDAF COc1ccc2c(c1O)C(=O)C[C@H]1[C@]2(C)[C@@H](O)CC[C@@]1(C)O 2356499209 YDUPBZISXGHOGG-DLTLXFJOSA-N 306.358 1.767 0 1 DDAF COC(=O)[C@@H]1c2c(oc3cccc(O)c3c2=O)OC=C(C)[C@H]1O 2356566937 ZVXAKJJCBHYGDD-DGCLKSJQSA-N 318.281 1.412 0 1 DDAF CC(=O)OCC[C@H](CNC(=O)C=Cc1ccccc1)OC(C)=O 2356662385 NLCIDGNBGRMIGH-MRXNPFEDSA-N 319.357 1.701 0 1 DDAF Nc1nc(-c2cccnc2)c(I)c(=O)[nH]1 29550888 GHCGQOADHIHHNK-UHFFFAOYSA-N 314.086 1.019 0 1 DDAF CN1C[C@@H](CCN2CCOCC2)Oc2ccccc2C1=S 26284516 AOGWYJYADLXQEI-CYBMUJFWSA-N 306.431 1.777 0 1 DDAF NC(=O)c1cccc(-c2cnc(N)c(C(=O)c3cccnc3)n2)c1 61958579 VFFFTCGYTRTBRB-UHFFFAOYSA-N 319.324 1.451 0 3 DDAF COc1c(O)ccc2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2=O 14643743 NLYUYJIQHFEWJZ-ZIAGYGMSSA-N 318.281 1.489 0 1 DDAF biogenic CCCc1nc2c(NCC3CC3)ncnc2n1CCNC(C)=O 82185956 XDWVDCTYUHFGLM-UHFFFAOYSA-N 316.409 1.737 0 1 DDAF COc1cc(OC)c2c(c1)[C@H](O)[C@@H]1C[C@](C)(O)OC[C@H]1C2=O 49807516 PTYCCMDOLVCXFB-TWINXVHLSA-N 308.330 1.295 0 1 DDAF CCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4ccccc4)C(=O)[C@@H]13)O2 195486021 CNSGYHNQURHNQW-OIPACUDHSA-N 313.353 1.532 0 1 DDAF O=C(NCc1ccccn1)[C@H]1COC[C@H]2CN(CC3CC3)C[C@H]21 96065245 SFTVAXATPJRDHK-OIISXLGYSA-N 315.417 1.302 0 1 DDAF CN1[C@@H]2CN(C(=O)C3CCOCC3)c3ccccc3[C@@H]2[C@@H]1CO 95894022 ALCUYDXYJZFCRI-IKGGRYGDSA-N 316.401 1.218 0 1 DDAF O=C(Nc1ccccc1)OC[C@@H]1CSCCS(=O)(=O)N1 96021274 HUFZFNBZLWPNKU-LLVKDONJSA-N 316.404 1.270 0 3 DDAF CN1C(C(=O)NC2CC2)=C(C2CC2)c2ccccc2S1(=O)=O 473112066 CSNJJLQBDRPFIO-UHFFFAOYSA-N 318.398 1.720 0 1 DDAF C[C@@H](F)[C@H](N)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587121933 AOOUXSIGDDIYEB-XCBNKYQSSA-N 300.359 1.171 0 1 DDAF Nc1ncnc2[nH]c([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc12 587038557 AMHGZFHVVCZFBJ-QWRGUYRKSA-N 312.402 1.881 0 1 DDAF COCCO[C@H](C)C(=O)n1ncc2ccc(Cl)cc2c1=O 587652179 NLBWRHGZAVNPEJ-SECBINFHSA-N 310.737 1.742 0 1 DDAF CNS(=O)(=O)N1CCC(c2nc3cccc(C)c3[nH]2)CC1 586956074 SFMYICPZTROVEN-UHFFFAOYSA-N 308.407 1.515 0 1 DDAF O=C(NCCCN1CCCCC1)c1nc(-c2cccnc2)no1 15675380 XIAMWIIOJVFAID-UHFFFAOYSA-N 315.377 1.737 0 1 DDAF Cc1ncc(CNC(=O)NCOc2ccc(F)cc2)c(N)n1 169349069 UQQQVCHYSREMIZ-UHFFFAOYSA-N 305.313 1.342 0 1 DDAF CCOC(=O)Cn1cc(CSc2ccccc2C(=O)O)nn1 1857577633 CSBHTOOXAPWXPV-UHFFFAOYSA-N 321.358 1.832 0 1 DDAF CN1[C@@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H](OC(=O)c1ccc(N)cc1)C2 100645114 APSXUHZDZKOQMG-MQYQWHSLSA-N 304.346 1.362 0 1 DDAF COC(=O)c1cc(O[C@@H]2CCOC2=O)cc2c1OC(C)(C)O2 45324589 NLRIQYKRQMVUCK-SNVBAGLBSA-N 308.286 1.675 0 1 DDAF CCOC(=O)Cc1nc2nc(N3CCC[C@@H]3C)ccc2[nH]c1=O 82231287 BSGCXBCGCOHRNT-JTQLQIEISA-N 316.361 1.412 0 1 DDAF COc1ccc(CNS(=O)(=O)c2ccc(C(=N)N)cc2)cc1 95564785 YUQPDGCZRIQMIO-UHFFFAOYSA-N 319.386 1.458 0 1 DDAF COC(=O)/C=C/CNC(=O)c1c(C)n(C)c2ccc(OC)cc12 263620517 HNSHUPGGAGLETK-AATRIKPKSA-N 316.357 1.954 0 1 DDAF in-vitro O[C@H]1CC[C@H](Nc2nccc(-c3nnc4ccccn34)n2)CC1 299845751 XPAKMIJLBUHCFY-HAQNSBGRSA-N 310.361 1.902 0 1 DDAF COC(=O)c1cccc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c12 587255164 GOHULDFGNMSQTN-UHFFFAOYSA-N 301.302 1.355 0 1 DDAF CCS(=O)(=O)NCCCc1nc2ccc3ncccc3c2[nH]1 586943547 CUQVGJGCUPDNER-UHFFFAOYSA-N 318.402 1.983 0 1 DDAF CCOC(=O)c1c[nH]c2cc3c(cc2c1=O)CCS3(=O)=O 5502151 LRJOZOYHEDSDPU-UHFFFAOYSA-N 307.327 1.035 0 1 DDAF Oc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nn1 27301197 PIDPSIBUSRAMBC-UHFFFAOYSA-N 310.361 1.381 0 1 DDAF CC(C)=CC(=O)N=c1ccn([C@@H]2CC[C@H](O)[C@@H](C)O2)c(O)n1 2356716273 IHFHNBHVDHHAQP-SUNKGSAMSA-N 307.350 1.041 0 1 DDAF C=C(C(=O)O)[C@@H]1CC[C@]2(O)C=C(OC(C)=O)C(=O)[C@@H](C)[C@@]2(C)C1 13337614 OPVRWRIAGYQACN-HOLCONJYSA-N 322.357 1.831 0 1 DDAF biogenic CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@@H]3[C@@H]21)OCO5 71404393 DGQPIOQRPAGNGB-AEAUEXCSSA-N 315.325 1.043 0 1 DDAF COc1ccc(Cl)cc1N1CCN([C@H]2CCOC2=O)CC1 95561857 JNQUVZUNCBSANJ-LBPRGKRZSA-N 310.781 1.786 0 1 DDAF CN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccccc1)C(=O)c1ccccn1 95895553 XWYCDISFDFLZNL-IXDOHACOSA-N 311.385 1.270 0 1 DDAF C=CS(=O)(=O)N1CCN(Cc2ccc(C(=O)OC)cc2)CC1 618020175 BDJCWZBBAWDJLV-UHFFFAOYSA-N 324.402 1.064 0 1 DDAF CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccccc3C)C[C@@H]2C1 299843412 RGPNXILOCNPXFC-GJZGRUSLSA-N 315.417 1.135 0 1 DDAF Cc1c(NC(N)=O)cccc1-c1nc2c(O)nc(S)nc2[nH]1 587238658 FHHKUCDCFLCQTG-UHFFFAOYSA-N 316.346 1.813 0 1 DDAF COCC(=O)Cc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587562706 CVPUCGNCBNHVAH-UHFFFAOYSA-N 314.345 1.076 0 1 DDAF COc1cc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2cc1OC 587969799 ACXIWDDGNSAXQG-QWRGUYRKSA-N 306.274 1.079 0 1 DDAF CNS(=O)(=O)N1CCC(c2nc3ccc(C)cc3[nH]2)CC1 586954628 LQWUMMOWJQRBPB-UHFFFAOYSA-N 308.407 1.515 0 1 DDAF CC[C@@]1([C@H](N=O)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587385502 CUTORWIQSDYVKC-HIFRSBDPSA-N 306.318 1.999 0 1 DDAF Nc1cc2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c2cc1N 586930116 MCCOOGXSCFCZCS-UHFFFAOYSA-N 317.374 1.183 0 1 DDAF COC(=O)[C@H]1C(C)(C)CC(=O)C[C@]12NCCc1ccc(O)cc12 963344095 YKEPOCADPAUCAJ-MAUKXSAKSA-N 317.385 1.912 0 1 DDAF CO[C@@H]1C[C@@H](NC(C)=O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O1 95921697 GDYLYTADQGGFEF-OWYFMNJBSA-N 307.346 1.367 0 1 DDAF CCC(=O)N1CCN(C(=O)c2ccccc2)[C@H](COC(C)=O)C1 1772604358 UNJVPFIRWDCPLH-HNNXBMFYSA-N 318.373 1.313 0 1 DDAF Cc1ccc2c(c1)COc1c3ccc(C(=O)NCCO)cc3nn1-2 13657640 JEHKCBWUXXZVBG-UHFFFAOYSA-N 323.352 1.948 0 3 DDAF Cc1ccccc1OC[C@H]1CN(CN2CCOCC2)C(=O)O1 19973532 RJHPCMHUOPGAMH-CQSZACIVSA-N 306.362 1.484 0 3 DDAF CN1CCN(c2nc(N)nc(-c3cccc(Cl)c3)n2)CC1 169349132 SYLFNVFQICGVKF-UHFFFAOYSA-N 304.785 1.526 0 1 DDAF COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3CC4=O)c2c1 1857544253 ITAKIPZPARVRRG-SDDDUWNISA-N 312.369 1.940 0 1 DDAF CC[C@@](CO)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 2020647 FIBLJBIFHQEFQV-WMZOPIPTSA-N 303.402 1.964 0 3 DDAF O=C(c1cnccn1)N1CCC2(CC1)CN(Cc1ccncc1)C2 3956024 JNFPVGZZWOZGJV-UHFFFAOYSA-N 323.400 1.610 0 1 DDAF COCCn1c(=O)c(-c2ccc(F)c(F)c2)nc2cncnc21 4238376 HODHKPFRNOKKDO-UHFFFAOYSA-N 318.283 1.778 0 1 DDAF Cn1c(=O)c([C@](C)(NN)Nc2ccccc2)c(O)c2ccccc21 100362575 CQVCXTKZKADVPP-SFHVURJKSA-N 324.384 1.992 0 1 DDAF CC(C)[C@H]1Cn2c(c(NC(=O)C3CC3)c(=O)n(C(C)C)c2=O)N1 82206836 XKUWWYFEIDBESP-LLVKDONJSA-N 320.393 1.390 0 1 DDAF CC(C)c1nc(O)c2cnc(N[C@H]3CC[C@H](O)CC3)nc2n1 473111844 BHYDYRDKFFSVLI-MGCOHNPYSA-N 303.366 1.964 0 1 DDAF CCCCOC(=O)[C@H]1CCc2cc3c(O)nc(O)nc3nc21 587559471 IIMNNOGEVZRBBR-VIFPVBQESA-N 303.318 1.809 0 1 DDAF COc1ccc(C=O)c(-c2nc3c(O)ncnc3[nH]2)c1OC 587798756 VVDYYBFHXUSTPM-UHFFFAOYSA-N 300.274 1.555 0 1 DDAF CN(C)CCOc1ccc2nc(-c3cnc(N)nc3O)[nH]c2c1 587253804 QNFFJBNNAZQQLS-UHFFFAOYSA-N 314.349 1.248 0 1 DDAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2cnn3ncccc23)N1 962901934 LUXIEUCMPZPADI-WFASDCNBSA-N 312.304 1.557 0 1 DDAF COc1ncc([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cn1 963467757 HHRLEFBOQVLKDB-GXTWGEPZSA-N 315.329 1.188 0 1 DDAF Cn1nccc1-c1ncnc2c1cnn2CCN1CCCCC1 207162467 DQMNTRUECKRHDK-UHFFFAOYSA-N 311.393 1.713 0 1 DDAF CC(=O)N[C@@H]1CCN(C(=O)[C@]2(C)CON=C2c2ccccc2)C1 234328 MGZKMRZFSOQGCL-RHSMWYFYSA-N 315.373 1.164 0 1 DDAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc1 12153312 CKDYDMSDCNQHEB-HOTGVXAUSA-N 302.282 1.784 0 1 DDAF biogenic CCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc(N(C)C)cc2)C1 61905607 UITJQPLSMRHKNZ-KRWDZBQOSA-N 303.406 1.741 0 3 DDAF CN1OC[C@@H]2CN[C@H](c3cccc(N4CCOCC4)c3)C[C@@H]21 61924155 PRNPFCBBLIINPL-XIRDDKMYSA-N 303.406 1.419 0 3 DDAF CN1CCN(CCOC2=C(c3ccccc3)C(=O)OC2)CC1 72173601 WKZRGIMKHKFMNF-UHFFFAOYSA-N 302.374 1.219 0 1 DDAF COc1ccc(CNC(=N)NCc2cccc(C(N)=O)c2)cc1 40845906 JMMWMYNUFWTGAS-UHFFFAOYSA-N 312.373 1.608 0 1 DDAF CC1=C(C)S(=O)(=O)N(c2c(F)c(F)nc(F)c2F)C1=O 40866539 DIJYNWHPGJHFCY-UHFFFAOYSA-N 310.228 1.608 0 1 DDAF COc1cc(O)c2c(c1O)[C@@H](O)[C@H]1C[C@](C)(OC)OC[C@@H]1C2=O 238749612 FLUVQRMJJFYJGN-CUXCLSEHSA-N 324.329 1.351 0 1 DDAF NC(=O)c1cccc2c1C(=O)N(C1CCN(CC3CC3)CC1)C2 143720559 FSXCZROERMGUME-UHFFFAOYSA-N 313.401 1.616 0 1 DDAF COc1cccc(CSc2nc3c(O)nc(N)nc3[nH]2)c1 653915678 UZICLMSCCMEGFA-UHFFFAOYSA-N 303.347 1.942 0 1 DDAF COC(=O)[C@@]1(C)COCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587411450 JHCXKIGEUCODSJ-IAGOWNOFSA-N 319.357 1.881 0 1 DDAF COc1ccc(OC)c(-c2nc3c(O)nc(N)nc3[nH]2)c1OC 587928197 XWNDZMGNIVDQLG-UHFFFAOYSA-N 317.305 1.334 0 1 DDAF O=C1CSC[C@@H](c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)N1 587042251 BQZPDEHQZYJLMI-ZETCQYMHSA-N 313.285 1.789 0 1 DDAF Cc1nc(O)c(C(=O)O)cc1-c1ccc2c(O)nc(O)nc2n1 587557648 LLENQNRRFUOWOY-UHFFFAOYSA-N 314.257 1.210 0 1 DDAF CCCCNC(=O)[C@@H]1c2ccccc2OCC(=O)N1CCOC 169303113 AAXYAWANYKHTOD-INIZCTEOSA-N 320.389 1.511 0 3 DDAF CNCc1ccc(-c2nc3cncc4c3n2CCNC4=O)cc1 1857558874 WFZXKJNCDQJJDD-UHFFFAOYSA-N 307.357 1.561 0 1 DDAF CC[C@](CO)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 225252 FIBLJBIFHQEFQV-SJLPKXTDSA-N 303.402 1.964 0 3 DDAF OC[C@H]1[C@H](Cc2ccnc(C3CC3)n2)[C@H](NCC2CC2)C[C@H]1O 2356309572 RUCVWTNOVDUQLR-MWDXBVQZSA-N 317.433 1.254 0 1 DDAF C[C@@H](CO)NC(=O)[C@@H]1C=C2c3ccccc3CC[C@H]2N(C)C1 27886612 PPIKVIYHJQJCPE-DXCKQFNASA-N 300.402 1.443 0 1 DDAF CN1C[C@H]2CN(C(=O)c3ccccc3F)CCN2C(C)(C)C1 2356640002 LDRIAVRGDLLGOR-ZDUSSCGKSA-N 305.397 1.676 0 1 DDAF N[C@H](Cc1cc(Cl)c(Cl)cc1CCC(=O)O)C(=O)O 72123507 HRNMOWKFJHVJFE-SNVBAGLBSA-N 306.145 1.965 0 1 DDAF C[C@@H]1CC/C=C(\CO)[C@H](O)/C=C/[C@@](C)(O)CCC(=O)O[C@@H]1C 83922534 MLEVXUBGKNGNIW-PCZIYZTBSA-N 312.406 1.715 0 1 DDAF in-vitro CC(C)S(=O)(=O)N1CC[C@@H](Cc2cccc(C(=O)O)c2)C1 91770275 HVOXJHFIOPNBGE-ZDUSSCGKSA-N 311.403 1.987 0 1 DDAF COc1cc(N)c(C2=NN(C(=O)C3CC3)CC2)c(OC)c1OC 96907958 DBTOYLKXXKKZJB-UHFFFAOYSA-N 319.361 1.641 0 1 DDAF O=C([C@H]1C[C@H]2OCC[C@@H]2N(Cc2ccco2)C1)N1CCCO1 299843579 ULHDQOKVJDCEPB-AEGPPILISA-N 306.362 1.423 0 1 DDAF CCOC(=O)Cc1nc2ccc(CN3CCOCC3)cc2[nH]1 587777312 AEWLSTVUNICCAE-UHFFFAOYSA-N 303.362 1.501 0 1 DDAF CCNC(=O)CCc1nc2ccc(S(=O)(=O)CC)cc2[nH]1 587231154 TWIFUZCKOOQTCM-UHFFFAOYSA-N 309.391 1.425 0 1 DDAF C[C@@H](C(=O)Nc1nccs1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 12533220 GZSGYCLUCFHWPX-IVZWLZJFSA-N 305.359 1.421 0 3 DDAF N[C@H]1CCCN(Cc2[nH]nc3cnc(-c4cccnc4)cc23)C1 205250979 HQTAVSLBYILXNQ-ZDUSSCGKSA-N 308.389 1.943 0 1 DDAF CCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2 410542 DIVCUFAWGRIFSQ-UHFFFAOYSA-N 307.335 1.153 0 3 DDAF COc1ccc(OC)c(CNC(=O)c2nccnc2C(=O)O)c1 9638651 PFDBUXQDUSNOEH-UHFFFAOYSA-N 317.301 1.122 0 1 DDAF O=C1NC(=O)[C@@]2(CCOc3ccc(CN4CCCCC4)cc32)N1 26476388 BKQLFTRXPBOLPJ-KRWDZBQOSA-N 315.373 1.490 0 1 DDAF CC(=O)O[C@H]1C[C@](C)(O)C2=CCC(C)=C2[C@@H]2OC(=O)[C@H](C)[C@@H]12 100780113 ZPTLTKQKVWFFNY-IKYOHUOBSA-N 306.358 1.897 0 1 DDAF endogenous,in-man O=C(NO)N[C@H](Cc1ccccc1)C(=O)NCc1ccccc1 28112559 LMAHRSNQIWHOPU-OAHLLOKOSA-N 313.357 1.603 0 1 DDAF CNC(=O)[C@@H](CO)NCc1ccc(OCc2ccccc2)cc1 27650683 PPNQCSNKEHUNCF-QGZVFWFLSA-N 314.385 1.462 0 1 DDAF NCCCC(=O)/N=c1/[nH]c2ccc(C(=O)c3ccccc3)cc2[nH]1 84689530 RXXOUJSZJGEVMQ-UHFFFAOYSA-N 322.368 1.893 0 1 DDAF COc1cc2c(cc1OC)[C@@]13C=C[C@H](OC)C[C@@H]1N(CC3)[C@@H]2O 238781442 JFWCEOZJEWNPOW-ZBXQAEIJSA-N 317.385 1.995 0 1 DDAF CN(C)C(=O)n1cnc(S(=O)(=O)c2ccc(Cl)cc2)n1 473096447 ZDIRAPGUMWQRAA-UHFFFAOYSA-N 314.754 1.294 0 1 DDAF COc1cc2c3c(c1)O[C@](C)([C@@H]1CCCNC1=O)[C@@H](C2)C3=O 587440678 PUSWPKLQXNDRDP-BWACUDIHSA-N 301.342 1.728 0 1 DDAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ncc[nH]c-2n1 586951712 VZDZXOOUSUSVIB-UHFFFAOYSA-N 310.364 1.108 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2nc(Cl)c[nH]c-2n1 587204266 OEOTXRQFUGVMOZ-ZETCQYMHSA-N 324.772 1.037 0 1 DDAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](O)CO)N1 587830148 BKIRSHJADAPKHY-HQLZOWSPSA-N 304.159 1.517 0 1 DDAF CCNC(=O)NCCc1ccc(OC[C@@H](O)CNC(C)C)cc1 169336728 BHTSSCUHJMCYEX-HNNXBMFYSA-N 323.437 1.286 0 1 DDAF O=C(O)C(=O)Nc1cc(-c2ccc(O)cc2)sc1C(=O)O 13491457 JDOWYYQNSFKVPH-UHFFFAOYSA-N 307.283 1.842 0 1 DDAF COc1cc(CC[C@](N)(C(=O)O)[C@H]2C[C@@H]2C(=O)O)cc(OC)c1 13777497 CCVGLZJOJGBQTG-HEHGZKQESA-N 323.345 1.139 0 1 DDAF C[C@@H]1C(=O)[C@@]23CCN4CC[C@H]1[C@](O)([C@H](C)Nc1ccccc12)[C@@H]43 169651219 XJXBQYLDUJJOBY-CGHJGCIFSA-N 312.413 1.783 0 1 DDAF CCn1c2ccccc2c2oc(C(=O)Nc3nnn[nH]3)cc(=O)c21 28255102 UWPQGVHRNIOASE-UHFFFAOYSA-N 324.300 1.533 0 1 DDAF CCCN1CCN(c2ncnc3onc(C(=O)OCC)c23)CC1 21538946 RBMBVNFHZWKPNF-UHFFFAOYSA-N 319.365 1.327 0 1 DDAF C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@H](O)CCCC 29040236 RQIQCFPBHCCDNJ-JYZGDKAUSA-N 312.410 1.050 0 1 DDAF CN1CCN(C(=O)c2cc(Cc3ccc(F)cc3)no2)CC1 23129292 LHNVQZFJKVDOCE-UHFFFAOYSA-N 303.337 1.792 0 1 DDAF COC(=O)[C@@H]1c2c(oc3cccc(O)c3c2=O)OC=C(C)[C@@H]1O 2356566938 ZVXAKJJCBHYGDD-YPMHNXCESA-N 318.281 1.412 0 1 DDAF c1ccc2c(c1)CC[C@H](CNCCCNC1=NCCCN1)C2 26640760 GQOKECFRMTWTNS-HNNXBMFYSA-N 300.450 1.710 0 1 DDAF O=C1CO[C@@H]2CN(Cc3ccco3)C[C@H]2N1Cc1cccnc1 2356714972 BIEUMXQQKYVNEY-HZPDHXFCSA-N 313.357 1.286 0 1 DDAF COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(C)(=O)=O 34620118 UYYUDONROJFHJE-CYBMUJFWSA-N 308.359 1.027 0 1 DDAF CC(=O)Nc1ccc([C@H](O)CSc2nc(C)cc(=O)[nH]2)cc1 72107278 ONYHRCLBDDLZNZ-CYBMUJFWSA-N 319.386 1.862 0 1 DDAF CC(=O)OCc1cc2c([nH]c3ccccc32)c([C@@H](O)CO)n1 14684140 SETMAEUYTGAAQD-AWEZNQCLSA-N 300.314 1.805 0 1 DDAF biogenic C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccn1 40979600 YCBUFCVYAPXWON-GFCCVEGCSA-N 314.393 1.572 0 1 DDAF N[C@H](c1nc2c(O)nc(S)nc2[nH]1)c1ccc(F)cc1F 587151638 UBMLEDBUCGGLGY-ZETCQYMHSA-N 309.301 1.674 0 1 DDAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2c(O)nc(N)nc2[nH]1 587070559 PTGYRLNNTIYUQD-MRVPVSSYSA-N 318.768 1.579 0 1 DDAF NS(=O)(=O)c1ccc(F)c(-c2nc3cccc(O)c3[nH]2)c1 587141684 UICYXRPXLVJKFK-UHFFFAOYSA-N 307.306 1.722 0 1 DDAF CS(=O)(=O)c1cccc(-c2nc3c(O)nc(S)nc3[nH]2)c1 586927018 SIBLJDWAOANOOH-UHFFFAOYSA-N 322.371 1.418 0 1 DDAF NCCCNCCCc1ccc(CCCNCCCN)cc1 13650026 YGUMNGOZDRXNGR-UHFFFAOYSA-N 306.498 1.429 0 1 DDAF COc1ccc(C2=NO[C@@H](C(N)=O)C2)cc1OC1CCCC1 13777028 NFCCCVQPADGORU-OAHLLOKOSA-N 304.346 1.995 0 1 DDAF Nc1nc2ccc(NCc3ccc(C(=O)O)cc3)cc2c(=O)[nH]1 27656978 QUNFABVPGNXLHR-UHFFFAOYSA-N 310.313 1.816 0 1 DDAF Cc1cc2c(=O)n(CC(=O)NCc3ccccn3)cnc2s1 2927709 NWNXBMYKDVXSKU-UHFFFAOYSA-N 314.370 1.478 0 1 DDAF COc1cc2nc3n(c(=O)c2cc1OC)-c1ccccc1C3=O 6483911 YMVQQFBVUYEMHC-UHFFFAOYSA-N 308.293 1.947 0 1 DDAF CCOC(=O)[C@H]1C(=O)N(C)[C@]2(C)C[C@@H]1c1cc(OC)ccc1O2 100521330 NAYYOQYNRDLMCZ-MRRJBJDNSA-N 319.357 1.929 0 1 DDAF CC1(C)N([O])C(c2ccc(OCC(=O)O)cc2)=[N+]([O-])C1(C)C 101107705 GOBDWYARKJMKTD-UHFFFAOYSA-N 307.326 1.625 0 1 DDAF CC(C)OC(=O)C(=Cc1cnn(C)c(=O)c1)C(=O)OC(C)C 28825823 YIJAWASMUKGDFL-UHFFFAOYSA-N 308.334 1.067 0 1 DDAF CN1[C@@H]2CC[C@@H]1CC(n1nnc3cc(N)c(Cl)cc3c1=O)C2 102206210 LBPYTDJACAWXKH-RKDXNWHRSA-N 319.796 1.825 0 1 DDAF N[C@@H](C(=O)N1CC[C@H]1C(=O)c1nccs1)C1CCCCC1 28395548 VLSATKQZHMWESQ-NWDGAFQWSA-N 307.419 1.834 0 1 DDAF COc1cc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)ccn1 115624196 KXEPESCKCAKQMN-UHFFFAOYSA-N 323.356 1.973 0 1 DDAF CCCC(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccccc1 61908877 UKWGXGDPMQOGRL-HNNXBMFYSA-N 324.402 1.283 0 3 DDAF O=C1CO[C@@H]2CN(Cc3ccco3)C[C@H]2N1Cc1ccccn1 2356735836 UQZPXCABQFMWJB-HZPDHXFCSA-N 313.357 1.286 0 1 DDAF CC(C)CN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C1=O 488287 OWVKFTLJBNFQCI-MRXNPFEDSA-N 311.385 1.919 0 1 DDAF biogenic O=S1(=O)C[C@H](N2CCCCC2)CN1Cc1ccc(F)cc1 72104200 MEOBJBGZTMYBFK-OAHLLOKOSA-N 312.410 1.826 0 3 DDAF CC(C)Cc1nc2nc(N3CCC(O)CC3)ccc2[nH]c1=O 82231574 RFBWJIWFDMPGKN-UHFFFAOYSA-N 302.378 1.478 0 1 DDAF CC(C)(C)c1ccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1 95920973 SSILBIHZUGTHHN-UHFFFAOYSA-N 316.357 1.844 0 1 DDAF in-vitro CC(=O)O[C@H]1C/C=C(\C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H]2C=C1C(=O)O2 238780567 MBSONWVPLADQOL-XPEONNQGSA-N 320.341 1.688 0 1 DDAF CCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)CC 95894806 VSIVZVLAUDCIRJ-CPUCHLNUSA-N 302.374 1.509 0 1 DDAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(Br)c(C)nc2[nH]1 587236734 YKYVAZJCZIOLFM-RQJHMYQMSA-N 309.167 1.878 0 1 DDAF CCOC(=O)[C@]1(CC(=O)CC)NCCc2c(C(=O)O)cccc21 963124547 QYPSPUAQJYWITP-QGZVFWFLSA-N 319.357 1.658 0 1 DDAF Nc1nnc(CS(=O)(=O)c2c[nH]cc2-c2ccccc2)o1 1772625621 ACADHECATZLZDA-UHFFFAOYSA-N 304.331 1.621 0 1 DDAF O=c1[nH]c(-c2ccccc2)cn2c(=O)n(-c3ccccc3)nc12 1772570436 IKFBJGHQHMCZLK-UHFFFAOYSA-N 304.309 1.841 0 1 DDAF COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C[C@]23C=C[C@H]1O3 5910180 JMMVFEXMFJPKAO-OQMKEHIESA-N 319.744 1.799 0 1 DDAF COc1c2occc2c(CN(C)CCO)c2ccc(=O)oc12 5965600 YXIPTAZGOHBZFZ-UHFFFAOYSA-N 303.314 1.972 0 1 DDAF O=C(O)c1ccccc1OCCn1cnc2c1NC=NC[C@@H]2O 13807513 ROJINXWZZMSWRW-NSHDSACASA-N 316.317 1.148 0 1 DDAF CC(=C[C@H](C)[C@H](C)O)[C@H]1OCc2c(oc(=O)c(C)c2O)[C@@]1(C)O 2356385373 YPVPXINVSPPRIQ-KCCXJCPSSA-N 324.373 1.723 0 1 DDAF O=C(Oc1ccc(C[C@@H]2NC(=S)NC2=O)cc1)c1ccco1 103199499 DNFGOAUJBFYAIU-NSHDSACASA-N 316.338 1.414 0 1 DDAF COC(=O)Cc1cc(O)n2nc(NCc3ccccc3)nc2n1 21178262 JWEGDWFXIFOCSK-UHFFFAOYSA-N 313.317 1.158 0 1 DDAF CC(C)C[C@@H](NC(=O)[C@H](CC(=O)O)Cc1ccccc1)C(=O)O 27723257 NCSSMGXILSGJBE-UONOGXRCSA-N 321.373 1.936 0 1 DDAF CCOC(=O)c1cn(COCCO)c2ccc(F)cc2c1=O 28570897 NJRFYPAWWHNBHY-UHFFFAOYSA-N 309.293 1.284 0 1 DDAF CC[C@H](O)[C@@H]1C[C@@H]2OC(=O)c3c(cc(OC)c(OC)c3O)[C@@H]2O1 2356741981 IELGRTIPFVIRGM-KJWJVKQFSA-N 324.329 1.549 0 1 DDAF CN([C@H]1c2cc(Cl)ccc2OC(C)(C)[C@H]1O)S(C)(=O)=O 36159879 FYALKOBHQYRZLP-RYUDHWBXSA-N 319.810 1.804 0 1 DDAF COCCN(C)C(=O)C[C@]1(C)N=C(c2ccccc2F)N(C)O1 74373328 GHWPOKKQIGPMKD-MRXNPFEDSA-N 323.368 1.660 0 3 DDAF NCCc1cccc(CN2CC[C@](O)(CN3CCCCC3)C2)c1 77321469 TXVXUGHSNYOQTK-IBGZPJMESA-N 317.477 1.611 0 1 DDAF O=C(NC(CO)CO)[C@@H]1C[C@H](CCC2CCCCC2)CCN1 1911583164 BUHJYGIMXWQSES-ZBFHGGJFSA-N 312.454 1.185 0 1 DDAF CCOC(=O)C[C@H]1C(C(=O)OCC)=C(N)Oc2ccccc21 43065994 IARHKBCXBZVRFV-LLVKDONJSA-N 305.330 1.849 0 1 DDAF CSCCC[C@H](NC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O 45347437 YTCZLXKHXHDWEX-UWVGGRQHSA-N 320.411 1.381 0 1 DDAF Cc1ccc(CN2C[C@H](N3CCC[C@@H]3C)CS2(=O)=O)cc1 96021163 GWWQUISJEZWTKB-HOCLYGCPSA-N 308.447 1.993 0 3 DDAF Cc1cc(=Nc2cc([C@H](C)O)cc([C@@H](C)O)c2)nc(N)n1C 377838555 QNQYVCHCPNDLAT-PHIMTYICSA-N 302.378 1.650 0 1 DDAF COc1cc2c3c(c1)O[C@](C)(CN1CCN(C)CC1)[C@@H](C2)C3=O 587444891 SBWDLOUUUREFQW-KBXCAEBGSA-N 316.401 1.449 0 1 DDAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587092901 BOZNDBFVKYQTCH-GSVOUGTGSA-N 322.678 1.500 0 1 DDAF COC(=O)[C@@H]1CCC[C@@]12N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963466713 DSKRLQCGLKXJFZ-PLQHRBFRSA-N 319.357 1.468 0 1 DDAF C[C@H](NC(=O)Cn1nnc(-c2ccncc2)n1)c1ccccc1 413479 UPARPJFYPLMVTQ-LBPRGKRZSA-N 308.345 1.613 0 3 DDAF CN1CCCN(c2cncc(-c3cc(CCO)no3)c2)CC1 1772608473 ZDANANXJEHBAHQ-UHFFFAOYSA-N 302.378 1.413 0 1 DDAF CN1CCN(CCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1 1857615993 WYSJCGIUKNFVEC-UHFFFAOYSA-N 317.433 1.331 0 1 DDAF C=C(O)C(=O)OC[C@@H]1CCN2CC[C@H](OC(=O)C(C)=CC)[C@@H]12 2356389927 LFJWMCVWUAPRBO-MELADBBJSA-N 309.362 1.574 0 1 DDAF Cc1nc(Cl)sc1C[S@](C)(=O)=NS(C)(=O)=O 103215619 URPCFMJOACIBLF-HNNXBMFYSA-N 302.830 1.662 0 1 DDAF C[C@H]1C[C@@H](O)[C@H]2C[C@H](O)[C@H]3[C@@](C)(C[C@@H](O)C[C@@]3(C)CO)[C@@H]2C1 73223660 LFVBHDXSZOXBCF-DIQMGBBLSA-N 312.450 1.550 0 1 DDAF CC1(C)NC(=N)NC(=N)N1OCCNCc1ccc(Cl)cc1 45187086 YNSIWZZEGHEKCI-UHFFFAOYSA-N 324.816 1.462 0 1 DDAF CN1C(=O)[C@H](Cc2ccccc2)NC(=O)/C1=C/c1ccc(O)cc1 137841221 GNSVVPUGXHFCMA-BQGMYUGNSA-N 322.364 1.933 0 1 DDAF NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 95661017 PNFPPQXPTKVRON-IHRRRGAJSA-N 311.357 1.205 0 1 DDAF CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(F)c1F 95565094 WRXGNBXFVCLFQR-JTQLQIEISA-N 300.280 1.731 0 1 DDAF Cc1cc2[nH]c([C@@H](CC(N)=O)NC(=O)CC(C)C)nc2c(C)n1 587203830 MKYJSXIQFIYJCI-GFCCVEGCSA-N 317.393 1.654 0 1 DDAF CC(=O)[C@H]1[C@@H]2[C@H]3CO[C@H](O3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 13704205 HQLNHYMBWSJHJX-DWTVNWJMSA-N 311.337 1.542 0 1 DDAF COCCn1c(=O)cnc2cnc(OCc3ccccc3)nc21 4238340 ZYTWBCIMVDCZHU-UHFFFAOYSA-N 312.329 1.412 0 1 DDAF COc1c(O)cc(O)c2c1C[C@@H](c1ccccc1)[C@@H](O)C2=O 2356548719 BLXYEEBJOANBBG-ZUZCIYMTSA-N 300.310 1.990 0 1 DDAF Nc1cc(CC(=O)[C@@H](N)Cc2c[nH]cn2)ccc1Br 26182965 VEEHAHMNVSTBGW-LBPRGKRZSA-N 323.194 1.436 0 1 DDAF COc1cc2c(cc1O)CCN1CCC3=C[C@H](O)[C@H](OC)C[C@]321 15204011 HPQCIRWCBBADDQ-JQHSSLGASA-N 317.385 1.564 0 1 DDAF biogenic CNC(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1 1857558853 TUZWYKVQQICSAE-UHFFFAOYSA-N 310.400 1.399 0 1 DDAF NC(=O)Cc1cc(=O)oc2cc(OCc3ccncc3)ccc12 45285229 QQXSDAGYIQYIPU-UHFFFAOYSA-N 310.309 1.795 0 1 DDAF COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3)C[C@H]1O 238749562 MCBZTQOMKLECKQ-SJBDTSRBSA-N 317.385 1.468 0 1 DDAF CN1C(=O)[C@@H](O)[C@H](c2ccccc2O)[C@@H]1[C@@H](O)c1ccccc1 95099421 GWUYUVABKKWICJ-NCOADZHNSA-N 313.353 1.411 0 1 DDAF biogenic,in-vitro CCN(CC)C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C 618014351 WUHISUIWXAEBFO-HUBLWGQQSA-N 304.394 1.063 0 1 DDAF COC(=O)c1cc2nc(-c3cc(N)c(N)cc3F)[nH]c2cn1 587137012 OQOHWPMHAVABBZ-UHFFFAOYSA-N 301.281 1.715 0 1 DDAF COc1cc2c3c(c1)O[C@]1(COCCC1(OC)OC)[C@@H](C2)C3=O 587450046 CYOBAPUXUBCPRG-BLLLJJGKSA-N 320.341 1.591 0 1 DDAF CN=c1nc(C[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)[nH]s1 587415267 QTXHEQCBNPJVSH-HNNXBMFYSA-N 318.402 1.859 0 1 DDAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](N)NO)N1 587750253 SGWJRZUBLIPIQG-LKXWSVAYSA-N 318.190 1.601 0 1 DDAF CCS(=O)(=O)NCCCc1nc2ccc(C(=O)O)cc2[nH]1 586944376 UNEDDDNTYHZSBC-UHFFFAOYSA-N 311.363 1.133 0 1 DDAF CCOC(=O)Cc1nc2nc(O)nc(O)c2cc1C1CCC1 587560020 TWEULNXIECRLAE-UHFFFAOYSA-N 303.318 1.809 0 1 DDAF CO[C@@H]1COCC[C@]12NC[C@H]1CC(=O)N(C)c3cccc2c31 963019700 IJCBVYCXZMRXNJ-JDSLSITLSA-N 302.374 1.371 0 1 DDAF COC(=O)C[C@@]1(C(C)(OC)OC)NCCc2c(C)ccnc21 963070623 OYMHNVKVQAVJLU-MRXNPFEDSA-N 308.378 1.303 0 1 DDAF O=C(COC(=O)[C@H]1[C@@H]2C[C@@H]3OC(=O)[C@@H]1[C@@H]3C2)Nc1ccccc1 13517096 NEQHLTQAFZUKDB-BLSOKALJSA-N 315.325 1.366 0 1 DDAF CNS(=O)(=O)c1ccc(C)c(Nc2ncnc3[nH]ccc23)c1 204875155 WDRBENNMRSCBKB-UHFFFAOYSA-N 317.374 1.918 0 1 DDAF COC(=O)c1cc(O)cc2oc3c(c(=O)c12)[C@H](OC)O[C@H](C)C3 2356324075 PGWKRBJNCRRVGG-VGDKGRGNSA-N 320.297 1.891 0 1 DDAF O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)NCCc1cccc(Cl)c1 3863506 FMBYMQRKBYIBDA-XJFOESAGSA-N 321.760 1.653 0 1 DDAF NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1 117047296 PDOXKWPZMKDUCC-UHFFFAOYSA-N 309.333 1.442 0 1 DDAF COC(=O)c1ccc(COC(=O)C2=CS[C@@H]3CC(=O)N23)cc1 27519844 AJNSNXSPRVLBET-CYBMUJFWSA-N 319.338 1.663 0 1 DDAF N=C(N)c1ccc(-c2cc(-c3ccc(C(=N)N)nc3)on2)cn1 103226166 DVUSGPRJYOUAHR-UHFFFAOYSA-N 307.317 1.367 0 1 DDAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)n1c(=O)n(C)c3ccccc31)C2 100649585 VRNKYDQICWUWIX-CHWSQXEVSA-N 314.389 1.523 0 1 DDAF NCC(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1O 103178795 UNUCIQFBNLMGBK-GQCTYLIASA-N 301.302 1.534 0 1 DDAF N[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356289300 SNVJCFYEXDZAKT-UGQVUOCMSA-N 317.364 1.142 0 1 DDAF CC(=O)NC=CSC1=C(C(=O)O)N2C(=O)[C@@H](C(C)C)[C@H]2C1 2356471228 LMCMRDZMDLAQJY-KOLCDFICSA-N 310.375 1.510 0 1 DDAF CC(=CCc1ccc(O)c2c1[C@H](C[C@H](O)[C@@H](C)O)OC2)CO 2356808330 YQUYMSREFQCZEC-RLCCDNCMSA-N 308.374 1.576 0 1 DDAF O=C1c2c(O)cc(O)cc2O[C@H]2c3cc(O)c(O)cc3CO[C@H]12 13410906 JTMLRFRWRGEOLF-JKSUJKDBSA-N 316.265 1.724 0 1 DDAF biogenic CCc1nc(C(=O)NCC(=O)NCc2ccccc2N)cs1 82071980 JIXOMAFVTIJMSC-UHFFFAOYSA-N 318.402 1.334 0 1 DDAF O=C1NS(=O)(=O)N(Cc2cc(F)ccc2F)c2ccccc21 40956223 VQWFYEWBGSXFDY-UHFFFAOYSA-N 324.308 1.960 0 1 DDAF N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N1CCCC1 40391557 HVUCUDQSNADOAT-HNNXBMFYSA-N 319.405 1.643 0 1 DDAF O=C(NN1C(=O)CCS[C@@H]1Cc1ccco1)c1ccncc1 84632087 FQQLQJADVJOLNM-CQSZACIVSA-N 317.370 1.854 0 1 DDAF COc1cc([C@@H]2C(=O)O[C@H](c3ccc(O)cc3)[C@H]2O)ccc1O 238744418 IURPCPWDIFQANJ-HRCADAONSA-N 316.309 1.849 0 1 DDAF CNC[C@H]1Oc2ccc(NC(C)=O)cc2CC(=O)N(C)C[C@H]1C 95661918 QQFDZBLIANAUIC-BDJLRTHQSA-N 319.405 1.262 0 1 DDAF CCOC(=O)[C@H]1[C@H](C(=O)OCC)C12C(=O)N(C)c1ccccc12 473153376 BFRCRWMQOLPXQG-CHWSQXEVSA-N 317.341 1.273 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3c(Cl)ncnc3[nH]2)c1 587260269 PKFJPIKLRWCNAV-VIFPVBQESA-N 316.752 1.348 0 1 DDAF CN(C)S(=O)(=O)c1cccc2nc(CC3CC(N)C3)[nH]c12 587255234 KAMXTXHUVOYVIW-UHFFFAOYSA-N 308.407 1.093 0 1 DDAF O=C(O)CNCCNCc1nc2c(Cl)cnc(Cl)c2[nH]1 587228752 GTJVGCWWHDEPRA-UHFFFAOYSA-N 318.164 1.029 0 1 DDAF CCOC(=O)[C@H]1C[C@@H](C)Cc2cc3c(O)nc(O)nc3nc21 587560040 UVEBFOQWLZONJY-CBAPKCEASA-N 303.318 1.665 0 1 DDAF O=C1C[C@H](NC(=O)c2c(Cl)cc(Cl)cc2Cl)C(=O)N1 1857539679 LBWIBZYKUVIBKH-ZETCQYMHSA-N 321.547 1.792 0 1 DDAF O=C1Nc2ccc(C(=O)NCCCO)cc2/C1=C/c1ccc[nH]1 1772625025 NMKVXIWXVVUTRU-UVTDQMKNSA-N 311.341 1.620 0 1 DDAF COc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C 169318041 PPUCWQDCGMZXFR-UHFFFAOYSA-N 320.370 1.705 0 1 DDAF Cn1c(-c2cccnc2)nn([C@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S 4451811 ZDLZDVQVPSPYEQ-GAFUQQFSSA-N 318.358 1.268 0 1 DDAF Cn1ncc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc21 103252538 PLNJHRJUAXDDTJ-UHFFFAOYSA-N 312.377 1.873 0 1 DDAF O=P(O)(O)C(O)(CCCCc1ccccc1)P(=O)(O)O 103263971 HUWLFOVQPJPYHW-UHFFFAOYSA-N 324.206 1.401 0 1 DDAF CCN(CC)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 26023069 RMXAMIYVQATSMH-ZDUSSCGKSA-N 316.423 1.140 0 1 DDAF O=C(c1ccco1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 29058511 WXWONPPPISMIGB-UHFFFAOYSA-N 314.688 1.993 0 1 DDAF CC=CC=CC=C(C)[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1OC(=O)CN 2356435479 DMLQRXAYJODTLF-QSPRXWTASA-N 309.406 1.985 0 1 DDAF NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1 64750248 LOSZQFIZOBGHFJ-UKTHLTGXSA-N 300.339 1.827 0 1 DDAF CO[C@@H]1CO[C@H]2[C@@H](N(C)c3nccc(C4CCCC4)n3)CO[C@H]21 2356751101 JEHXQPORHVURFN-FZKCQIBNSA-N 319.405 1.752 0 1 DDAF CN[C@@H]1CCN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)C1 34052339 YQQMJDICTORIQE-SNVBAGLBSA-N 310.361 1.008 0 1 DDAF CN(C)CCN(C)C(=O)c1cc2nc(O)c3ccccc3n2n1 43012390 MWYHTQGJBUIJQS-UHFFFAOYSA-N 313.361 1.222 0 1 DDAF O=C(N1CCOCC1)C1(S(=O)(=O)c2ccccc2)CC=CC1 15933787 PFHDQBQWMBKHEN-UHFFFAOYSA-N 321.398 1.408 0 3 DDAF COc1cc(O)cc2c1C(=O)[C@]1(O)c3ccc(O)cc3O[C@@H]1O2 1857746823 VPYUDPKKGAVOOF-HZPDHXFCSA-N 316.265 1.288 0 1 DDAF O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN1C(=O)NC1CCCCC1 1379338 AQEVCMAIMMGTGZ-GJZGRUSLSA-N 323.437 1.788 0 3 DDAF O=C(C1CC1)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2cncnc2)cc1 100107459 SURRSBGQMWTHJI-BCDXTJNWSA-N 320.396 1.820 0 1 DDAF CCOC(=O)/C(=C\c1ccc(C)s1)NC(=O)[C@H](C)NC(C)=O 26473086 XPOIFHJYLLMTPI-XNFYSYIQSA-N 324.402 1.601 0 1 DDAF NNC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1N 104152062 GWLNQPDAQXAJNR-UHFFFAOYSA-N 302.725 1.260 0 1 DDAF COc1cccc(NC(=O)Nc2nnc(COCCO)s2)c1 61926016 UQLJBXNYXRYLOV-UHFFFAOYSA-N 324.362 1.700 0 3 DDAF COC(=O)C1=C[C@H](O)[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@@H]3C(=O)OC 2356469477 PLGSEPGVNWNSHQ-WLEJMLQUSA-N 308.374 1.692 0 1 DDAF CN1C[C@H]2CN(C(=O)c3nc4c(F)c(F)ccc4[nH]3)C[C@H]2C1 73165190 KAZMUPAZDCLXBU-DTORHVGOSA-N 306.316 1.475 0 1 DDAF COC(=O)[C@@H](C)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82083742 CCLQXWCVZBMRRW-MRVPVSSYSA-N 318.285 1.362 0 1 DDAF CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)CC(F)(F)F)C[C@H]21 96090736 NBZCRZGJTFXQLV-NXEZZACHSA-N 308.300 1.033 0 1 DDAF NC(=O)c1nc(-c2ccncc2)sc1NC(=O)c1cn[nH]c1 149897639 HAVGDKYSPWKXRC-UHFFFAOYSA-N 314.330 1.279 0 1 DDAF COCCNC(=O)c1[nH]cc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1C 253668315 ZGHSQNBEJOFYHM-OBJOEFQTSA-N 319.405 1.618 0 1 DDAF CCC(=O)N1CC[C@H](c2nc3c(c(NC)n2)CN(C)CC3)C1 299850345 ASKAJXQVUCWVBJ-NSHDSACASA-N 303.410 1.232 0 1 DDAF N[C@@H](CCC(=O)Nc1ccccc1CN1CCCC1)C(=O)O 473118036 KIXFTQGBIYYADD-ZDUSSCGKSA-N 305.378 1.413 0 1 DDAF NC(=O)c1cccc(-c2cn(-c3cccc(C(N)=O)c3)nn2)c1 473082032 FMHQXHWZSQJKAP-UHFFFAOYSA-N 307.313 1.132 0 1 DDAF Cc1c(C(=O)CSc2nc[nH]n2)[n+](=O)c2ccccc2n1O 653827711 VVQRNJUKMGCSDT-UHFFFAOYSA-N 318.338 1.195 0 1 DDAF N=c1[nH]c2nc(Cc3ccc(C(=O)O)cc3N)nc-2c(Cl)[nH]1 587249014 FEGPJFIBSNMKTQ-UHFFFAOYSA-N 318.724 1.242 0 1 DDAF C[C@@H](C(=O)Nc1cccnc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 13147432 FUFFUWWYBZPBKF-BJUWDHJGSA-N 311.341 1.216 0 1 DDAF COc1ncc(-c2ccc3nonc3c2)cc1NS(C)(=O)=O 1244795146 YJULCVNKQJEPHY-UHFFFAOYSA-N 320.330 1.665 0 1 DDAF O=c1oc2ncccc2n1CCN1CCN(c2ccccc2)CC1 16334 NQEHRBOYUPDUTE-UHFFFAOYSA-N 324.384 1.812 0 1 DDAF CCOC(=O)[C@]1([C@@H](NC(=O)OC)c2ccco2)CCCC1=O 7992390 BASZLEUXQZXVLX-SWLSCSKDSA-N 309.318 1.979 0 1 DDAF CC(=O)O[C@H]1C[C@](C)(O)C2=CCC(C)=C2[C@@H]2OC(=O)[C@H](C)[C@H]12 100780116 ZPTLTKQKVWFFNY-CYMSVHNDSA-N 306.358 1.897 0 1 DDAF endogenous,in-man Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1 103255547 MCDDZMMDVXAFRK-UHFFFAOYSA-N 308.345 1.506 0 1 DDAF Nc1ncnc2c1ncn2C/C=C\CNC(=O)c1ccccc1 58590699 JUVJGCYKELWHRG-PLNGDYQASA-N 308.345 1.395 0 1 DDAF O=C(NCCCc1ccccc1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28863878 MOFXBJCYHSUVQU-YJNKXOJESA-N 303.358 1.614 0 1 DDAF O=C([C@H](O)[C@H](O)C=Cc1ccc2c(c1)OCO2)N1CCCCC1 2356758761 GFAFRFYCGGHOIB-CZUORRHYSA-N 319.357 1.163 0 1 DDAF COc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@H](c1ccc(O)cc1)O2 14643862 AYNXBEYSMAGMDF-GJZGRUSLSA-N 318.281 1.489 0 1 DDAF biogenic Nc1nc(-n2cncn2)nc(NCC2CC2)c1Br 217109548 LMDFJLOJQVLTDO-UHFFFAOYSA-N 310.159 1.224 0 1 DDAF CO[C@H]1CCC(=O)N1[C@@H]1C=C(COC(=O)c2ccc[nH]2)CO1 13378985 BPMLAWBYBLOCCU-KBPBESRZSA-N 306.318 1.049 0 1 DDAF biogenic CC1(C)C=C(C(=O)NCCCNCc2ccco2)C(C)(C)N1 40503630 YRMDVQUBWPUKMC-UHFFFAOYSA-N 305.422 1.962 0 1 DDAF O=C(O)C[C@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1 95675452 BUQXSKBONOCLOA-AGIUHOORSA-N 308.334 1.191 0 1 DDAF Cc1nc(CN2C[C@H]3CN(c4ncccn4)C[C@@H]3C2=O)cs1 299843510 SQQXQJNTUFUAAL-AAEUAGOBSA-N 315.402 1.336 0 1 DDAF Cc1cnc(N2C[C@H](C)O[C@@H](C)C2)nc1NC[C@H]1CCCO1 299887146 YITRFZVBBDVHDR-MELADBBJSA-N 306.410 1.990 0 1 DDAF CCOC(=O)Cc1ccc2nc(-c3cnc(N)nc3O)[nH]c2c1 587253180 CSMVXJDLAGANFQ-UHFFFAOYSA-N 313.317 1.413 0 1 DDAF O=C(Cc1ccc2c(O)nc(O)nc2n1)NC1CCCCCC1 587555824 SUBFRNBCAMJJCD-UHFFFAOYSA-N 316.361 1.818 0 1 DDAF Cc1cnc2[nH]c([C@@H](C)NS(=O)(=O)c3cnn(C)c3)nc2c1 586940199 WYQBXVWKYVCMNL-SECBINFHSA-N 320.378 1.039 0 1 DDAF COc1cccc(-c2cnnc(NCCc3cnccn3)n2)c1 12453937 CXVJEQOCJQDXDP-UHFFFAOYSA-N 308.345 1.992 0 1 DDAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O 169302026 JPCCKXXLIFFNNI-IDTSFGKNSA-N 315.325 1.554 0 1 DDAF COc1ccc(CCN2[C@@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)cc1 101592037 TWMXGXSGGIIQDM-PPDJMJLNSA-N 309.409 1.998 0 1 DDAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H](O)CC[C@H]12 2356553241 SFVKIBXLXDDNLX-LYTUKYTGSA-N 322.445 1.901 0 1 DDAF OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(OCc3ccc4ccccc4c32)O1 61922618 UFUZFMAJLFRBDT-AETAKHFUSA-N 316.353 1.416 0 3 DDAF Cc1ccc2c(=O)n(CC3(O)CCN(C)CC3)cnc2c1C 32590369 AWOCGCZPMTWEAG-UHFFFAOYSA-N 301.390 1.470 0 1 DDAF C[N+]1(C)C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)C[C@H]1C(=O)O 14448320 HNKOTLDGTXZWQX-KBPBESRZSA-O 306.338 1.251 0 1 DDAF biogenic N[C@H]1C[n+]2c([nH]c3ccncc32)C[C@@H]1c1cc(F)c(F)cc1F 139830209 SROZANLOASIWRK-RNCFNFMXSA-O 319.310 1.935 0 1 DDAF COc1cc2oc(C)c(C(=O)O)c2cc1OS(=O)(=O)O 42922266 DFAYEVKEZYGYNN-UHFFFAOYSA-N 302.260 1.630 0 1 DDAF CO[C@H]1C=C[C@]23CCN([C@H]2C1)[C@H](O)c1cc2c(cc13)OCO2 85924474 VCFGXYUXSWZFDE-YQMWTZAJSA-N 301.342 1.707 0 1 DDAF CC(C)n1c(=O)c(NCc2ccsc2)c2n(c1=O)CCN2 82204520 JMLCJVXPLTZORL-UHFFFAOYSA-N 306.391 1.690 0 1 DDAF CCOC(=O)c1ncn2c1Cn1ncnc1-c1cc(C)ccc1-2 45253981 UIKTZQCQKHUZHT-UHFFFAOYSA-N 309.329 1.978 0 1 DDAF CC(C)c1nc2nc(N(C[C@@H](C)O)C[C@@H](C)O)ccc2[nH]c1=O 82231487 VFVDMDKFMKJKPS-GHMZBOCLSA-N 320.393 1.010 0 1 DDAF O=C1CC[C@H]2[C@H](CCN2c2ncc(F)cn2)N1c1cccnc1 96064722 LQKZRDAUENJTGH-KBPBESRZSA-N 313.336 1.785 0 1 DDAF CCC(=O)NC[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)C1CC1 95895268 DBXQDVCIPBRIDR-INMHGKMJSA-N 316.401 1.278 0 1 DDAF COC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1 96270224 KLIYPADIEDQSSM-UHFFFAOYSA-N 322.324 1.867 0 1 DDAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cn1 653763892 YHGSDYDPJHKNNT-RYUDHWBXSA-N 310.361 1.371 0 1 DDAF Cc1cc(Br)c2[nH]c([C@H](O)[C@H](O)CO)nc2c1 586892502 SXFJNYBKPREBQE-PSASIEDQSA-N 301.140 1.020 0 1 DDAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(C(=N)N)cc2[nH]1 587092851 BDEWEHWRLZNPAQ-LURJTMIESA-N 313.283 1.977 0 1 DDAF Nc1nc(N)c2nc(CN3CCCc4ccccc43)cnc2n1 169334009 UIULKQHNCFVAJP-UHFFFAOYSA-N 307.361 1.537 0 1 DDAF CC(C)NS(=O)(=O)c1ccc(OC/C(=C/F)CN)cc1 205705739 PBHHQZSGADNWMY-YRNVUSSQSA-N 302.371 1.564 0 1 DDAF COc1ccccc1C1=NC[C@]2(CN3CCC2CC3)NC(=O)C1 101450950 GYVKBUHJDSHRBT-GOSISDBHSA-N 313.401 1.469 0 1 DDAF CCCC(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccccc1 61908878 UKWGXGDPMQOGRL-OAHLLOKOSA-N 324.402 1.283 0 3 DDAF COc1cc(O)c2c(c1)O[C@H](c1cc(O)ccc1O)[C@@H](O)C2 2356438319 ANTRDHUEKKGVHT-GOEBONIOSA-N 304.298 1.849 0 1 DDAF CN1c2cccnc2CN(C2CCC(CO)CC2)CC[C@@H]1CO 2356493577 YHMAWHZTWSAHHK-UYSNPLJNSA-N 319.449 1.636 0 1 DDAF O=C(N[C@@H]1CN(CC2CC2)CCC[C@@H]1O)c1ccc(O)cc1 2356873574 ZFZUWUVVDSEMNG-CVEARBPZSA-N 304.390 1.357 0 1 DDAF CSc1nc2snc(C)c2n1[C@H]1C[C@H](O)[C@@H](CO)O1 27873227 LBGKBKHFSXFRNA-XLPZGREQSA-N 301.393 1.164 0 1 DDAF Cc1c(NCc2ccccc2N2CCOCC2)cnn(C)c1=O 1911582435 KFEAOMPTXSUXPE-UHFFFAOYSA-N 314.389 1.537 0 1 DDAF C[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2Cl)C[C@]1(C)O 91381987 SBFKHBYRPGCYMN-PELKAZGASA-N 307.774 1.871 0 1 DDAF COC[C@@H]1O[C@H](Sc2ccccc2)[C@H](O)[C@H](OC)[C@H]1OC 299814205 NCPMWJTYPRHYFB-AIEDFZFUSA-N 314.403 1.541 0 1 DDAF CN(C)C(=O)c1ccc2nc(-c3nc(Cl)cnc3N)[nH]c2c1 587088113 RWWAPEFPBILXCC-UHFFFAOYSA-N 316.752 1.957 0 1 DDAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(N)c(N)cc3[nH]2)o1 586931242 OQTCLOJRLXOAAY-UHFFFAOYSA-N 321.362 1.238 0 1 DDAF CCNC(=O)CCc1nc2ccc(CN3CCOCC3)cc2[nH]1 587230093 HOUHBFADDLUYMH-UHFFFAOYSA-N 316.405 1.464 0 1 DDAF COC(=O)c1ccc2nc(/C=C/S(C)(=O)=O)[nH]c2c1OC 586926959 RAGMMUZQYPZYOK-VOTSOKGWSA-N 310.331 1.373 0 1 DDAF COc1ccc([C@H](O)[C@H](C)c2nc3c(O)nc(N)nc3[nH]2)cc1 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COc1cc(O)cc2c1[C@H](c1ccc(CO)o1)N[C@@H](C(=O)O)C2 2356400683 HAPVNJICPYYZHE-ABAIWWIYSA-N 319.313 1.174 0 1 DDAF CC(=O)NCCn1c(C(C)C)nc2c(NCC3CC3)ncnc21 82185926 HGPBTNNKLKXZIR-UHFFFAOYSA-N 316.409 1.908 0 1 DDAF OC/C=C1\CN2CC[C@]34c5ccccc5N[C@H]3[C@@H](CO)[C@H]1C[C@H]24 238734769 TWZXGHUORNLMGZ-GYERLSCVSA-N 312.413 1.354 0 1 DDAF Cc1cc(C)n(C[C@H](C)C(=O)NS(=O)(=O)c2ccccc2)n1 621476539 QPQBUQXTIUWDEZ-NSHDSACASA-N 321.402 1.641 0 1 DDAF C[C@H]1Cc2ccc(F)c(Br)c2C(CO)(CO)N1 587825323 GYXVUYXMSGMKLG-ZETCQYMHSA-N 304.159 1.302 0 1 DDAF OC[C@@H](O)[C@@H](O)c1nc2ccc(Oc3ccccc3)cc2[nH]1 586890931 PTSQKQBXNFDYBU-HUUCEWRRSA-N 300.314 1.742 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3nccc(C)c3[nH]2)n(C)c1 586946697 CNEYCAMVKQPFLM-UHFFFAOYSA-N 305.363 1.180 0 1 DDAF C[C@H](CCC(=O)O)Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1 587962526 FEDDQVDNMVZZSY-MRVPVSSYSA-N 311.363 1.254 0 1 DDAF COc1cccc2c1CC[C@H]1[C@H]3COC(=O)[C@@]3(O)C(=O)C[C@]21C 1772609667 ZHFYAJBZUAUPPQ-DECQCQTCSA-N 316.353 1.392 0 1 DDAF CC(=O)[C@H]1[C@@H](c2cccc(F)c2)NC(=O)N[C@@]1(O)C(F)(F)F 12377518 JHDZPJDJVWEPKT-UMNHJUIQSA-N 320.242 1.636 0 1 DDAF O=C(O[C@@H]1COc2cc(O)cc(O)c2C1)c1cc(O)cc(O)c1 13438122 CGAOLQONBNOSQD-LBPRGKRZSA-N 318.281 1.670 0 1 DDAF N[C@H](C[C@H](Cc1ccccc1Br)C(=O)O)C(=O)O 13491571 CQIPVWORPZZWLB-WCBMZHEXSA-N 316.151 1.494 0 1 DDAF COc1ccccc1/C=C/c1nc2c([nH]1)c(=O)n(C)c(=O)n2C 13826929 CMMKZOTUODHMLR-CMDGGOBGSA-N 312.329 1.139 0 1 DDAF CN(C)c1ccc(C2=NOC[C@@]2(C)C(=O)N2CCOCC2)cc1 769674 ZISCTDNBLWDEJD-QGZVFWFLSA-N 317.389 1.352 0 1 DDAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)n1c(=O)[nH]c3ccccc31)C2 100649552 OSUMLLONCRRISM-GHMZBOCLSA-N 301.346 1.940 0 1 DDAF CCC(=O)Nc1cc(N)c2c3c(cc(C(=O)CCO)nc13)C=N2 118185329 GYWWOSXLGZQGOQ-UHFFFAOYSA-N 312.329 1.795 0 1 DDAF CC[C@H](O)[C@](O)(CC(C)C)C(=O)OC[C@H]1CCN2CCC[C@H]12 2356585481 RHBBQERWZVVUFF-PNBKFKSVSA-N 313.438 1.562 0 1 DDAF COCCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)[C@@H](C)CN2 82212007 VKMDDXSHUATGRT-NSHDSACASA-N 324.425 1.491 0 1 DDAF 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0 1 DDAF CC(C)(C)CN[C@@H]1CO[C@H](CNC(=O)c2ccccc2)[C@@H]1O 2356301585 BVJSEOCMEKRDKK-RBSFLKMASA-N 306.406 1.180 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)[C@@]23C(=O)[C@H](C)[C@H]1[C@]2(C)[C@@H](C)CC[C@H]3O 2356439529 UKUYLOHEMULLIM-GLJWEBLPSA-N 310.390 1.301 0 1 DDAF O=C(O)Cn1cnc2c3cccnc3n(-c3ccccc3)c(=O)c21 26729160 VHFLAAVJMOUKOS-UHFFFAOYSA-N 320.308 1.820 0 1 DDAF CC(=O)N1CCC(N2C[C@H](O)C[C@H]2c2nc(C3CC3)no2)CC1 15674771 YWKZIAGTRLWNFY-KGLIPLIRSA-N 320.393 1.066 0 1 DDAF biogenic COc1cc2c(cc1OC)[C@@]13C=C[C@H](OC)C[C@H]1N(CC3)[C@H]2O 14637203 JFWCEOZJEWNPOW-MJQACMKBSA-N 317.385 1.995 0 1 DDAF biogenic COC(=O)c1c([C@H](OC)C(=O)OC)n(C)c2ccccc2c1=O 14691112 DOCMSFVZGDFQKA-AWEZNQCLSA-N 319.313 1.186 0 1 DDAF biogenic Oc1ccc([C@H]2[C@H](O)CO[C@H](c3ccc(O)cc3)[C@@H]2O)cc1 223176203 NMAKNUBSPANVCK-YYIAUSFCSA-N 302.326 1.675 0 1 DDAF O=C(O)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@H]1O3 226386221 UEGKCDQDZOUFSN-JXFSHQFZSA-N 319.744 1.707 0 1 DDAF O=C1CC[C@@H](C(=O)N2CC(=O)N3CCc4ccccc4[C@@H]3C2)C1 299820453 GWONZMNQWXWGIM-CJNGLKHVSA-N 312.369 1.324 0 1 DDAF COc1cc(C)c(N)c(-c2nc3c(O)nc(S)nc3[nH]2)c1 587250338 UYXZMQLQPDCXII-UHFFFAOYSA-N 303.347 1.913 0 1 DDAF COc1nccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c12 587260580 UXIJSRUMFLKNKM-NSHDSACASA-N 311.345 1.308 0 1 DDAF CNC(=S)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 13606032 MIBPGMCSHNIUSQ-UHFFFAOYSA-N 317.391 1.959 0 1 DDAF CCOc1ccccc1C1=NOC[C@]1(C)C(=O)NC[C@@H](O)CC 770455 JGFZYKRLQSATHB-SJCJKPOMSA-N 320.389 1.713 0 1 DDAF CC(C)(O)C(=O)N[C@H]1CCCN1C(=O)C=Cc1ccccc1 2356396021 YUSUBTWFELLECN-CQSZACIVSA-N 302.374 1.535 0 1 DDAF COC(=O)c1cc(O)cc2oc3c(c(=O)c12)[C@H](OC)O[C@@H](C)C3 2356324074 PGWKRBJNCRRVGG-HYORBCNSSA-N 320.297 1.891 0 1 DDAF O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1nccs1 3905342 NLFLVZUKOLZUEG-JXUBOQSCSA-N 318.358 1.029 0 1 DDAF CC[C@H](C(=O)N1CCOCC1)n1c(C(=O)OC)cc2occc21 4435363 WKDIZKCFXROPMQ-LLVKDONJSA-N 320.345 1.831 0 3 DDAF COc1ccccc1NC(=O)CSc1nc(=O)cc(O)n1C 103901142 ZAUMYBKOQWBMCV-UHFFFAOYSA-N 321.358 1.225 0 3 DDAF CC(=O)SC[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O 27319827 WOZSBKHGDQIXPZ-RNCFNFMXSA-N 307.371 1.945 0 1 DDAF COc1ccccc1C(=O)NC(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 101193830 YLGAOUFRHZAQND-STQMWFEESA-N 317.389 1.760 0 1 DDAF COc1ccc2c(c1)c(CCNC(C)=O)c1n2C(=O)CC1=O 101432222 XLVDRNWVAUCFCP-UHFFFAOYSA-N 300.314 1.555 0 1 DDAF CC[C@H]1NC(=O)COC12CCN(C[C@@H](O)c1ccccc1)CC2 27993254 GHGZVAYSTVEXIU-HZPDHXFCSA-N 318.417 1.480 0 1 DDAF COc1ccc(OCCCON2C(N)=NC(N)=NC2(C)C)cc1 27306271 WYNSMSGBCHSRHM-UHFFFAOYSA-N 321.381 1.077 0 1 DDAF Cc1oc([C@H]2NC[C@@H](O)[C@@H]2O)cc1C(=O)Nc1ccccc1 26575482 XPEGIGALEVPIAG-YUELXQCFSA-N 302.330 1.206 0 1 DDAF COc1ccc(O)c([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)c1 14643298 UQHZRUGNEDYSJL-CVEARBPZSA-N 318.281 1.489 0 1 DDAF biogenic O=C1NCCc2c1ccc1[nH]cc(CCNCc3cn[nH]c3)c21 43012680 GBNXZKUIQKSFDY-UHFFFAOYSA-N 309.373 1.509 0 1 DDAF Cc1nccc2[nH]c([C@H](CC(N)=O)NC(=O)CC(C)C)nc12 587202086 BVOGAQRKRVKNTH-NSHDSACASA-N 303.366 1.345 0 1 DDAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cnnc(O)c2[nH]1 587232329 WTDPVPHVCASBQT-ZJUUUORDSA-N 319.365 1.095 0 1 DDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](N)NO)N1 587749986 QXYWHANCDJFFGE-LNCSFIOASA-N 318.190 1.601 0 1 DDAF Nc1ncnc2[nH]c(CCC(=O)Nc3cccc(F)c3)nc12 587162183 HULMOIJACAMKTP-UHFFFAOYSA-N 300.297 1.646 0 1 DDAF O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1[nH]cc2c1CCNC2=O 13490199 QEJMEZANRAPVRH-WDZFZDKYSA-N 323.308 1.492 0 1 DDAF O=C1CCC(=O)N1c1nc2nc(-c3ccccc3)cc(O)n2n1 18100804 UKMJLCYXTAJGIZ-UHFFFAOYSA-N 309.285 1.150 0 1 DDAF COc1cc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)ncn1 169701173 MIWNIDQOVGCBPM-ZDUSSCGKSA-N 313.361 1.875 0 1 DDAF COc1c(OC[C@@H](O)C(C)(C)O)c(O)cc2ccc(=O)oc12 1857652622 HYXMOJZLSYCDLG-SNVBAGLBSA-N 310.302 1.018 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1[C@@H]2C[C@@H]3CN(C2)C[C@@H]31 103182298 MRKYTIJPEALHEE-VKQTUNLWSA-N 321.808 1.611 0 1 DDAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1nc(-c2cccnc2)n[nH]1 101759063 XSXBBGJSUKCCMS-IQIPOGNMSA-N 307.313 1.178 0 1 DDAF CO[C@H](c1ccc(O)cc1O)[C@@H](O)[C@@H](O)c1ccc(O)cc1 2356431589 WLFQVXNLLVZTRL-HRCADAONSA-N 306.314 1.585 0 1 DDAF CC[C@@H](C)[C@@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)O 69486134 PITVQFJBUFDJDD-WDBKCZKBSA-N 317.389 1.653 0 1 DDAF endogenous,in-man CC(C)NC[C@H](O)COc1ccc(CCn2cncn2)cc1 27558847 AAEBOWDYLODFEZ-HNNXBMFYSA-N 304.394 1.259 0 1 DDAF C[S@@](=O)c1ccc2nc3sc(C(=O)O)cn3c(=O)c2c1 39333557 NNIVBAXVDGVTLV-FQEVSTJZSA-N 308.340 1.345 0 1 DDAF COc1ccc(CN2C(=O)CNC(=O)[C@@H]2Cc2ccccc2)cc1 71281095 KBGIXFQAJQFHDB-KRWDZBQOSA-N 324.380 1.765 0 1 DDAF c1ccc2c(NC3=NC[C@]4(CN5CCC4CC5)N3)ncnc2c1 210832752 BYODFSOMIWWCOB-QGZVFWFLSA-N 308.389 1.465 0 1 DDAF CN1CCC=C([C@@H]2CN(S(=O)(=O)c3ccccc3)CCO2)C1 40957526 IMIRMOOXGWOXNG-INIZCTEOSA-N 322.430 1.338 0 1 DDAF CC(C)c1nc2nc(N3CCC[C@H](CO)C3)ccc2[nH]c1=O 82231657 LTPJIMSOXBKAPX-NSHDSACASA-N 302.378 1.650 0 1 DDAF C[C@H](CN)O[C@@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O 261170656 SXFRUTCVXKOOAP-GBOPCIDUSA-N 309.410 1.994 0 1 DDAF Cn1ccc(C(=O)N2C[C@H]3CCN(c4cccnc4)C[C@@H]3C2)n1 299843258 PFTHGPUTXOSUDS-ZIAGYGMSSA-N 311.389 1.414 0 1 DDAF CC(C)(C)c1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2n1 587970404 GTCKSVDTDDHZSW-UWVGGRQHSA-N 303.318 1.754 0 1 DDAF CS(=O)(=O)/C=C\c1nc2ccnc(Br)c2[nH]1 586923583 QWBSZFWTKANJCT-HYXAFXHYSA-N 302.153 1.736 0 1 DDAF COC(=O)c1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1O 587559936 QBQXCJAPPNSZBW-UHFFFAOYSA-N 313.269 1.595 0 1 DDAF Cc1cc(C)n([C@@H]2CCc3cc4c(O)nc(O)nc4nc3C2)n1 587557472 ILVVFYSPSUDHPH-LLVKDONJSA-N 311.345 1.979 0 1 DDAF O=S(=O)(NCCc1cnc2cccc3c2c1CC3)C1CC1 587217038 SYGPVOYDNSITBN-UHFFFAOYSA-N 302.399 1.958 0 1 DDAF COC(=O)[C@H]1Cc2cc3c(O)nc(O)nc3nc2-c2ccccc21 587560065 WDSPNIAECGIKOM-NSHDSACASA-N 323.308 1.916 0 1 DDAF COC(=O)Cc1ccccc1-c1nc2c(O)nc(O)nc2[nH]1 587783671 YOIXXYSQFWSIBU-UHFFFAOYSA-N 300.274 1.147 0 1 DDAF C[C@@H](N1CCCC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 38983619 GFOUXUXETCHXJG-MLGOLLRUSA-N 322.359 1.928 0 1 DDAF C/C(=C\CO)C(=O)NCCCCNC(=O)/C=C/c1ccccc1 13397360 VRQBQHFFHBFLQO-LVICEBGESA-N 316.401 1.651 0 1 DDAF CC/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1 14962860 UHSRDKFRLMBVOM-UVTDQMKNSA-N 317.370 1.935 0 1 DDAF O=C(C1CC1)n1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169316532 KKXZLPOEUABWLG-UHFFFAOYSA-N 323.308 1.966 0 1 DDAF CN1CCN(c2nc(N)nc(-c3ccc(Cl)cc3)n2)CC1 169349136 WWJYDYWCKUZUPY-UHFFFAOYSA-N 304.785 1.526 0 1 DDAF O=C1NC(N2CCC[C@@H](CO)C2)=N/C1=C\c1ccc(Cl)cc1 1649739 BHRTVEFXRLAEGA-UGMNDJHYSA-N 319.792 1.871 0 1 DDAF C[C@H](O)CC[C@H](O)C=CC(=O)O[C@H](C)CC[C@H]1CCC(=O)O1 2356375803 HSLXLDSMIZABMH-CRWXNKLISA-N 314.378 1.482 0 1 DDAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)n1c(=O)[nH]c3ccccc31)C2 100310302 RWXRJSRJIITQAK-VXGBXAGGSA-N 300.362 1.513 0 1 DDAF Cc1nc(-c2cnn3c2n[n+]([O-])c2ccc(Cl)cc23)no1 26376419 RMGCVSKZQWBKED-UHFFFAOYSA-N 302.681 1.528 0 1 DDAF CNC(=O)[C@H](C1CCCCC1)N1CCC[C@H]1C(=O)N1CCC1 2356490176 ZJLJGDVXNVWRGM-GJZGRUSLSA-N 307.438 1.378 0 1 DDAF CC[C@H]1[C@H](O)N2[C@H]3C[C@@]45C(=O)[C@H]3[C@@H]1C[C@H]2[C@@H]4Nc1ccccc15 2356786897 SVXITNKILPXUAZ-OKGDOBBDSA-N 310.397 1.738 0 1 DDAF COc1ccc(-c2cnc3nc(NCCO)nc(N)c3n2)cc1 27409687 GISDIUZTBJQQSI-UHFFFAOYSA-N 312.333 1.082 0 1 DDAF Cc1ccn2cc(Cn3nnc4c(N)nc(C5CC5)nc43)nc2n1 84690963 KXAHQWGAPXHFGG-UHFFFAOYSA-N 321.348 1.080 0 1 DDAF CC1=N[C@@]2(O)c3ccccc3C(=O)[C@@]2(O)[C@@H]1C(=O)OCC(C)C 136050736 CEGYPWRUHMHQFK-RRQGHBQHSA-N 317.341 1.049 0 1 DDAF COc1cc(/C=C\C(=O)N2CC=CC2=O)cc(OC)c1OC 199841592 RZTXFCPQEOFMDN-SREVYHEPSA-N 303.314 1.651 0 1 DDAF Cc1c(Br)cc2nc([C@H](O)[C@H](O)CO)[nH]c2c1C 586889739 MQNQWKNXHWDEJT-MWLCHTKSSA-N 315.167 1.329 0 1 DDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cccc(C(=O)O)c2[nH]1 587256904 UQKRDGAMLOVLCT-SNVBAGLBSA-N 319.361 1.863 0 1 DDAF CC1=C(c2ccc3nc(CC4OCCO4)[nH]c3c2)NNC(=O)C1 586908717 QLIGPPQSEGYCML-UHFFFAOYSA-N 314.345 1.234 0 1 DDAF O=C1O[C@H](c2ccc3c(O)nc(O)nc3n2)Cc2ccccc21 587562936 NHNXNAHKGUPNHZ-LBPRGKRZSA-N 309.281 1.890 0 1 DDAF C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CN)c[nH]1 14962728 DUCXJHSBLDKCIK-ZSOIEALJSA-N 311.345 1.847 0 1 DDAF N#CN1C[C@H]2CCN(C(=O)c3cc(-c4ccccc4)[nH]n3)[C@H]2C1 1857541763 JHHSTONZRLHGMH-CJNGLKHVSA-N 307.357 1.704 0 1 DDAF CCCC(=O)NCCNC(=O)c1c(O)oc2ccccc2c1=O 2495532 KWEHXWAGVVZYGR-UHFFFAOYSA-N 318.329 1.145 0 1 DDAF Cc1c(Cc2c(F)cccc2F)nc(N2CCOCC2)[nH]c1=O 3648074 UDOJHIAHSXZNTA-UHFFFAOYSA-N 321.327 1.784 0 1 DDAF Nc1nc(N)c2c(S(=O)(=O)c3ccccc3)cccc2n1 27518054 FLNHAKBLOLLSHA-UHFFFAOYSA-N 300.343 1.627 0 1 DDAF C[C@H](CNC(=O)Cn1ncn2cccc2c1=O)c1ccccc1 20467170 LWDBVSCUIGMZPA-CYBMUJFWSA-N 310.357 1.416 0 1 DDAF Cc1cc(C)c(CP(=O)(O)O)c(C)c1CP(=O)(O)O 27559363 MDPYVBOHVUIYNY-UHFFFAOYSA-N 308.207 1.967 0 1 DDAF NC(=S)c1cn(COCc2ccccc2)c2ncnc(N)c12 27994726 PPDSFPZJNMEOPJ-UHFFFAOYSA-N 313.386 1.822 0 1 DDAF Oc1ccc2c(c1)OC[C@]1(O)c3c(cc4c(c3O)OCO4)O[C@@H]21 14648539 KVZNRXOMVOCEBF-HOTGVXAUSA-N 316.265 1.540 0 1 DDAF biogenic Nc1nc(N2CCNCC2)c2oc3ncc(Cl)cc3c2n1 73161357 LUVGAXDBFHHRMN-UHFFFAOYSA-N 304.741 1.416 0 1 DDAF Cc1nc(N)nc(-n2c(Nc3cn[nH]c3)nc3ccccc32)n1 71296975 BZELSFNDGGUXOC-UHFFFAOYSA-N 307.321 1.568 0 1 DDAF CCN1CCCC[C@@H](NC(=O)COCc2ccccc2)C1=O 199719258 HKTURAHLTSNQNE-OAHLLOKOSA-N 304.390 1.720 0 3 DDAF COc1ccc2c(c1)CN[C@@H]2CS(=O)(=O)NC1CCCC1 96020228 OIGMCNWBWREOIR-OAHLLOKOSA-N 310.419 1.702 0 3 DDAF CN(C)C(=O)CN1CCc2cc3nc(N)sc3cc2CC1 95582699 RQPDIRHNVASJQG-UHFFFAOYSA-N 304.419 1.367 0 1 DDAF O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C1CCCCC1)C2 584905536 ZRHUJXRVIMMHFG-ZDUSSCGKSA-N 317.150 1.405 0 1 DDAF in-vitro CCCc1c(O)ccc2c1O[C@@](CN)(c1nc[nH]c1N)CC2=O 587483658 NNAXQPZGAWAMMW-INIZCTEOSA-N 316.361 1.469 0 1 DDAF CNC(=O)CCCn1ccc2cc(OC)c(OC)cc2c1=O 13800988 FWEHNFIOGJMNFF-UHFFFAOYSA-N 304.346 1.545 0 1 DDAF NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2)c1 1857654992 RCZOPAXAIJZZCV-UHFFFAOYSA-N 307.331 1.684 0 1 DDAF C[C@@]1(C(=O)N[C@@H]2CCCCNC2=O)CON=C1c1ccccc1 767827 KAZBYFFUJTXUGI-CXAGYDPISA-N 315.373 1.212 0 1 DDAF CCOC(=O)[C@H]1C(=O)C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]12 1630368 HCDOZZPIPLYWPW-TZMCWYRMSA-N 312.325 1.356 0 1 DDAF CS(=O)(=O)Nc1cccc(-c2nccc(-n3ccnc3)n2)c1 4239472 UGJVRSZJQAHWPK-UHFFFAOYSA-N 315.358 1.701 0 1 DDAF COc1cc2c(cc1OC)C(=O)N1CSC[C@@H]1C(=O)S2 6002944 WEVKCUPTYBGFTJ-MRVPVSSYSA-N 311.384 1.851 0 1 DDAF CC(=O)N1C[C@@H]2[C@H](c3ccccc3)[C@H](C1)N2C(=O)NC(C)C 100086183 OIIKDWKZUVPULS-ZSHCYNCHSA-N 301.390 1.803 0 1 DDAF O=C(NCCO)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 28004733 VZHQCVYEVMECQT-UHFFFAOYSA-N 324.340 1.908 0 1 DDAF C[C@@H](N)c1csc(Nc2ccc(C(=O)NCCCO)cn2)n1 61906031 UGUSUPLIIIFETM-SECBINFHSA-N 321.406 1.414 0 3 DDAF CC(C)CC(=O)N=c1ccn([C@@H]2CC[C@H](O)[C@@H](C)O2)c(O)n1 2356523176 JHEDAHBBVHHXFP-SUNKGSAMSA-N 309.366 1.121 0 1 DDAF CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 2356618174 IBZMTPLALCQRQV-SJORKVTESA-N 324.380 1.503 0 1 DDAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)nc3)o2)nc1 66100416 WSEZUZSOMAOMKF-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@@H]2c1ccccc1 73388715 OYIFANMTBMLADH-MRXNPFEDSA-N 318.398 1.846 0 1 DDAF CCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@H](C2)N(C)CC[C@@]341 194930106 OGDVEMNWJVYAJL-YEAPKDELSA-N 313.397 1.891 0 1 DDAF COc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1 199586556 CGJHRRDFRITZSG-UHFFFAOYSA-N 303.343 1.886 0 1 DDAF COc1ccc2c(c1)CN1C(=O)N(CC(C)C)S(=O)(=O)C[C@@H]21 96020202 YABCIBZJDRCPOI-AWEZNQCLSA-N 324.402 1.973 0 3 DDAF CNC[C@@H]1Oc2ccc(NC(C)=O)cc2CC(=O)N(C)C[C@H]1C 95662516 QQFDZBLIANAUIC-BZNIZROVSA-N 319.405 1.262 0 1 DDAF CCCCN1CN2Cc3cc(OC)ccc3[C@H]2CS1(=O)=O 263590436 FLDATNPTGWEUEY-OAHLLOKOSA-N 310.419 1.955 0 3 DDAF C[C@H]1CC(=O)N([C@H](C)C(=O)NCc2ccc(Cl)cc2)C1=O 299858942 FGHLGYJGAYIXAF-VHSXEESVSA-N 308.765 1.740 0 1 DDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3ncccc3[nH]2)c1 586935610 IZALNJLUUAGLIV-UHFFFAOYSA-N 305.363 1.640 0 1 DDAF COC(=O)[C@H]1COCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455288 LPKYVOXPUAJOQR-QFSBIZTOSA-N 318.325 1.391 0 1 DDAF Cc1nc(-c2c[nH]cc2-c2nc3c(O)nc(N)nc3[nH]2)cs1 587021395 MHQUDWRWJUACQX-UHFFFAOYSA-N 313.346 2.068 0 1 DDAF Nc1nc(O)c2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2n1 587043226 JHTOVJMHXNTEPN-UHFFFAOYSA-N 314.330 1.352 0 1 DDAF COC(=O)[C@@H](C(C)=O)[C@]1(C)NCCc2c(C(=O)O)cccc21 963119426 DYAWHEILTIKPLB-CZUORRHYSA-N 305.330 1.124 0 1 DDAF CC(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21 13325560 ACKIMLHJQRKFGM-SAZYAWFBSA-N 308.374 1.833 0 1 DDAF in-man COc1cc(O)c2c(c1O)O[C@@H](c1ccccc1)[C@H](O)C2=O 14728427 FKUVVMRZLSYJPP-CABCVRRESA-N 302.282 1.784 0 1 DDAF biogenic COc1cc2c(c3oc(C)cc(=O)c13)[C@@H](O)[C@@H](O)C(C)(C)O2 15263882 XSXDDQSTQJDOPD-UKRRQHHQSA-N 306.314 1.675 0 1 DDAF biogenic C[C@H](Sc1nc2nc(N)[nH]c(=O)c2[nH]1)C(=O)c1ccccc1 169308489 WMRNTHKIMJOGCD-ZETCQYMHSA-N 315.358 1.592 0 1 DDAF O=C(O)CSc1n[nH]c(-c2cccc(-n3cncn3)c2)n1 205447107 GMEGCZRBFMFFNS-UHFFFAOYSA-N 302.319 1.229 0 1 DDAF CCN1[C@H]2CC[C@H]1[C@H](C(=O)O)[C@@H]2OC(=O)c1ccc(O)cc1 2356331338 WPIJENYIZPUWRG-XDQVBPFNSA-N 305.330 1.485 0 1 DDAF CC[C@@H](C)[C@H](CO)NC(=O)[C@]1(C)CON=C1c1ccccc1 4051576 INXCSOMNIHBXGM-HACGYAERSA-N 304.390 1.950 0 1 DDAF CC1=N[C@@]2(O)c3ccccc3C(=O)[C@]2(O)/C1=C(/O)OC(C)C 102544026 SRHWFLZFMIMNFP-CZZMSJKLSA-N 303.314 1.428 0 1 DDAF CN1[C@H]2CC[C@@H]1C[C@@H](n1cc(CNC(=O)c3ccco3)nn1)C2 100597488 MKJMQJPHIUSFQY-BTTYYORXSA-N 315.377 1.599 0 1 DDAF O=C1COC2(CCN(CCc3c[nH]c4ccccc34)CC2)CN1 27993242 SPALXTYNFFFDEM-UHFFFAOYSA-N 313.401 1.691 0 1 DDAF CN(C)C(=O)Oc1ccc2sc(S(N)(=O)=O)cc2c1 26573940 FZJOUXBMUBKSNT-UHFFFAOYSA-N 300.361 1.609 0 1 DDAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCCC(C)(C)C)[C@@H]2O)n1 2356609093 NICACJCICDZOAM-YXMSTPNBSA-N 323.437 1.551 0 1 DDAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4Nc5ccccc5[C@@]45C[C@@H]([C@@H]2C5=O)N3[C@@H]1O 2356786898 SVXITNKILPXUAZ-WMKHHPCESA-N 310.397 1.738 0 1 DDAF COc1ccc2oc3c(N4CCC[C@H](N)C4)nc(N)nc3c2c1 73161164 ULMWROZWICMUDX-VIFPVBQESA-N 313.361 1.894 0 1 DDAF CC(=O)O[C@@H]1[C@H](O)c2cc3ccc(=O)oc3cc2OC1(C)C 13459280 CLTUXUGTKSQSBM-HUUCEWRRSA-N 304.298 1.929 0 1 DDAF biogenic CC1(C)C(=O)N(CCCCS(=O)(=O)O)C(C)(C)N1Cl 71341843 SQKCTXHOFSIMSR-UHFFFAOYSA-N 312.819 1.467 0 1 DDAF COc1cc(OC)c2c(C)c(N3CCN(C)CC3)c(=O)oc2c1 45337080 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COC(=O)[C@@H](C(C)=O)[C@@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962895794 IQSFPJDCEZDHIV-ZENOOKHLSA-N 323.320 1.018 0 1 DDAF COc1ccc2oc(S(=O)(=O)c3ccc(=O)[nH]n3)cc2c1 11536197 BRGJYGOQKYCMGP-UHFFFAOYSA-N 306.299 1.358 0 1 DDAF O=C(O)/C(I)=C\I 15119185 UAEPAJNCOGKTLQ-OWOJBTEDSA-N 323.855 1.782 0 1 DDAF O=C1C[C@H](n2nnnc2-c2ccccc2Cl)[C@@H]2CO[C@H]1O2 105717 ZILWLYWWNDPPOD-GAFUQQFSSA-N 306.709 1.249 0 1 DDAF COC(=O)C1(C(=O)OC)N=C(C)O[C@H]1/C=C/c1ccccc1 1862337 YYPSNIAHFHRRQM-LXKVQUBZSA-N 303.314 1.602 0 1 DDAF CCC[C@@H]1C[C@@H](O)[C@]2(OC(=O)c3c2cc(OC)c(OC)c3O)O1 2356334313 DGQQJNWIUCEYSV-USXXWEHASA-N 324.329 1.683 0 1 DDAF N[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356289301 SNVJCFYEXDZAKT-XNISGKROSA-N 317.364 1.142 0 1 DDAF NS(=O)(=O)c1cccc(-c2nc(-c3cccnc3)no2)c1 116133636 HAGBTMZRQXMQCH-UHFFFAOYSA-N 302.315 1.446 0 1 DDAF O=C(OCCCn1ccc(=O)c(O)c1CO)c1ccccc1 27525022 PLUOMCXLPRYSQV-UHFFFAOYSA-N 303.314 1.293 0 1 DDAF CC(C)[n+]1ccn(C[C@@H](O)c2ccc(NS(C)(=O)=O)cc2)c1 27761062 MGLWWCYJWUIFAQ-OAHLLOKOSA-N 324.426 1.462 0 1 DDAF Cc1ccccc1C(=O)N[C@@H]1[C@H](c2cccnc2)C[C@H](O)[C@H]1O 2356764349 BPUCADFRFOMHEA-MWDXBVQZSA-N 312.369 1.398 0 1 DDAF COc1ccc2oc3c(N4CCN(C)CC4)nc(N)nc3c2c1 73158505 IUFTZALVFABBHY-UHFFFAOYSA-N 313.361 1.719 0 1 DDAF CN1C=CN(CCCNS(=O)(=O)c2ccccc2)/C1=C\N=O 148146805 ZJFAWFGHUQTDMU-OWBHPGMISA-N 322.390 1.639 0 1 DDAF C[C@H]1COc2cc(N3CCSCC3)ccc2S(=O)(=O)N1 96020874 LQWYRFVZZULHDI-JTQLQIEISA-N 314.432 1.299 0 3 DDAF Nc1nc(C(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)co1 96938687 REYGNXVEVDMONO-UPONEAKYSA-N 318.255 1.510 0 1 DDAF O=C1CC[C@H](N2Cc3cccc(C(F)(F)F)c3C2=O)C(=O)N1 95583057 XWANEXWEKJHWBZ-VIFPVBQESA-N 312.247 1.466 0 1 DDAF CS(=O)(=O)c1ccc2nc([C@H](N)Cc3cscn3)[nH]c2c1 587029991 XKAUMPSLFYRREL-SNVBAGLBSA-N 322.415 1.665 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2cc(Br)ncc2[nH]1 586892135 SZPJZAFSYLMHFG-YFKPBYRVSA-N 300.112 1.099 0 1 DDAF Cc1cc(=O)cc2c3c1C[C@@H]1[C@@H]4C[C@@H](C)[C@@](CC2)(C(=O)O4)[C@]31O 85828266 UYWLIDSGDVLTEF-RNPISMCUSA-N 312.365 1.613 0 1 DDAF C[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 13861035 VXZLDKISSBSHKB-OLZOCXBDSA-N 300.400 1.901 0 1 DDAF N[C@H](C[C@H](Cc1cccc(-c2ccco2)c1)C(=O)O)C(=O)O 3600 VWGKULVLPWVNDP-QWHCGFSZSA-N 303.314 1.992 0 1 DDAF CC1=CCC[C@](C)(O)[C@H](C)OC(=O)C=C[C@](C)(O)C=C[C@@H]1O 2356820655 FNBLYHJEMUSVQV-DIECFANBSA-N 310.390 1.634 0 1 DDAF N#Cc1ccc(N[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1 149036033 SYRVFXRDMPFBNQ-GFCCVEGCSA-N 305.345 1.915 0 1 DDAF CCNC[C@H](O)COc1c(OC)ccc2c1CO[C@H](C)C2=O 96908415 AXCQOUZAVGWSTI-MNOVXSKESA-N 309.362 1.146 0 1 DDAF COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@]314 96910737 HQHIVKNFSKYAOK-FGDXAMPGSA-N 315.413 1.971 0 1 DDAF COc1ccc(OCCn2nc3c(N)cccn3c2=O)cc1 96907524 QANMSRRCTOEJGG-UHFFFAOYSA-N 300.318 1.166 0 1 DDAF CC(C)CNC(=O)[C@H]1C[C@H]2CN(Cc3cccnc3)C[C@@H]1O2 299842613 VNGYAYNIHZUIFR-JYJNAYRXSA-N 303.406 1.443 0 1 DDAF COc1cc2c3c(c1)O[C@@H](c1cnc(OC)nc1N)[C@@H](C2)C3=O 587433064 MWDODBPPJWRONX-LKFCYVNXSA-N 313.313 1.565 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)([C@@H](C)/C=C/C(=O)O)O2 587402864 AQHFEXIPXMHQEP-DXFXUDNUSA-N 319.313 1.643 0 1 DDAF CCCC(=O)NCc1ccc(OC[C@@H](O)CNC(C)C)cc1 169335447 GYWKMEBLZNJXNI-HNNXBMFYSA-N 308.422 1.841 0 1 DDAF Cc1cc2c(cc1O)[C@@H](c1ccncc1F)N[C@H](C(=O)O)C2 963486952 AHXIVGFXGUXUOQ-DZGCQCFKSA-N 302.305 1.923 0 1 DDAF N[C@H](C[C@@]1(c2ccccc2)NCCc2ccc(O)cc21)C(=O)O 963341163 MASCJMHETNGEHG-AEFFLSMTSA-N 312.369 1.584 0 1 DDAF NS(=O)(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 13544353 XMGXBRWARBTDGF-UHFFFAOYSA-N 309.221 1.394 0 1 DDAF CCOC(=O)/C=C1/C(=O)N(CC(=O)OC)c2ccc(F)cc21 169328913 BCGDPOZQIWUMPX-YRNVUSSQSA-N 307.277 1.292 0 1 DDAF N=c1nc(-c2ccccc2CO)[nH]c(=NCCc2ccccc2)[nH]1 1857543872 VCCOJKMWNUULAK-UHFFFAOYSA-N 321.384 1.520 0 1 DDAF CN1CCN(c2nc(CCC3CCCCC3)nc(=N)[nH]2)CC1 1857576626 DNUJVQSFERJDLZ-UHFFFAOYSA-N 304.442 1.549 0 1 DDAF Cc1c(SC2CCCCC2)n(COCCO)c(=O)[nH]c1=O 2004030 BZCOQGWLGFBFIO-UHFFFAOYSA-N 314.407 1.236 0 1 DDAF CN1C[C@H](CCN2CCOCC2)Oc2ccccc2C1=S 26284522 AOGWYJYADLXQEI-ZDUSSCGKSA-N 306.431 1.777 0 1 DDAF CCCN1C(=O)COC[C@@H](NC(=O)OCc2ccccc2)C1=O 29045490 ZTIIMUBFHJJBRV-CYBMUJFWSA-N 320.345 1.077 0 1 DDAF CC[C@@H](C)NC1=NS(=O)(=O)c2cc(Cl)cc(O)c2N1 28822804 IKXYXQRSNDYULD-ZCFIWIBFSA-N 303.771 1.904 0 1 DDAF CC(C)[S@@](=O)C1=NS(=O)(=O)c2cc(Cl)ccc2N1 71296678 FGNLUTRFWNJVDP-KRWDZBQOSA-N 306.796 1.967 0 1 DDAF Cc1ncc(C)n2nc(CCc3nc(-c4ccco4)nn3C)nc12 72315019 NFEVJZDNPVSZHU-UHFFFAOYSA-N 323.360 1.915 0 1 DDAF CN(C)C(=O)COC[C@H]1CC[C@H]2[C@@H](CCN2c2ccccn2)O1 299841883 AVVIBTLKUKXKLH-QLFBSQMISA-N 319.405 1.313 0 1 DDAF O=C(O)[C@H]1C(c2nc3cc4c(cc3[nH]2)OCCCO4)[C@@H]1C(=O)O 587970327 FPQIMQNATUEFBR-RYUDHWBXSA-N 318.285 1.223 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cnncc2[nH]1 587230180 FXAODIULSIHIGS-GHMZBOCLSA-N 303.366 1.389 0 1 DDAF Cc1cc(=O)oc2cc(NC(=O)CNc3cnccn3)ccc12 1772592725 UITPEPIHOMEINZ-UHFFFAOYSA-N 310.313 1.942 0 1 DDAF CNCCN(C)c1nnnn1Cc1ccccc1C(F)(F)F 1772633042 SEUHGDJRIHONIM-UHFFFAOYSA-N 314.315 1.396 0 1 DDAF C[C@@H](C(=O)Nc1ccccn1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 13147246 ILBALVXWUVXFAY-BJUWDHJGSA-N 311.341 1.216 0 1 DDAF COC[C@H](O)CN1CCC(=O)N(CC2CC2)Cc2ccccc21 205153269 QHLTWCHBLROLSE-MRXNPFEDSA-N 318.417 1.643 0 1 DDAF CC(C)(N=c1nc(-c2ccncc2)[nH]c2cnccc12)C(N)=O 1857558328 UONGWIKGFYVPKT-UHFFFAOYSA-N 308.345 1.185 0 1 DDAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2OC)[C@@H]3C1)OCO5 2356382259 UKSCMUVGDNAJMN-QTXLCTLRSA-N 315.369 1.841 0 1 DDAF CC/C=C/c1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 58633288 QYIWBGUVYSKCTG-HWKANZROSA-O 322.214 1.079 0 1 DDAF in-vitro CCNCCCCNC[C@H]1CC[C@H]1CNCCCCNCC 27318796 YKLZLOYSULJBBB-HDICACEKSA-N 312.546 1.971 0 1 DDAF COc1cc(C=CCN[C@H](C(=O)O)[C@@H](C)[C@@H](C)O)ccc1O 2356554781 XXYLZEKPQREHDD-RWSFTLGLSA-N 309.362 1.474 0 1 DDAF COC(=O)c1c(C(C)(C)C)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] 28114191 PACZQHOSTDOMLP-UHFFFAOYSA-N 304.346 1.808 0 1 DDAF COC1=CC(=O)O[C@]1(O)[C@@H](C)CNc1ccc(C(=O)O)cc1 2356819869 FFZDJCBPACTOIH-BJOHPYRUSA-N 307.302 1.209 0 1 DDAF CCCCNC(=O)[C@](Cc1ccco1)(NC(C)=O)C(=O)OCC 34467319 VINQVROPACZGQT-INIZCTEOSA-N 324.377 1.176 0 1 DDAF CN[C@H]1CCN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)C1 34052340 YQQMJDICTORIQE-JTQLQIEISA-N 310.361 1.008 0 1 DDAF O=C(C[C@H]1NCCC[C@@H]1O)Cn1ccc(=O)c2ccccc21 36473782 XRXKXDKHMVBRSG-PBHICJAKSA-N 300.358 1.074 0 1 DDAF CC(C)CCNC(=O)c1nc([C@@H]2CCCCN2C)nc(O)c1O 473087916 MGMPIAQXIRSXOC-NSHDSACASA-N 322.409 1.821 0 1 DDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](CO)(c2ccc(F)cc2)N1 962923456 QYGTWPDMXOTVTN-RDJZCZTQSA-N 319.307 1.800 0 1 DDAF C/C(=N\NC(=S)N1CCOCC1)c1cc(Cl)ccc1O 61467008 JYYPGQQKLWVGCP-OQLLNIDSSA-N 313.810 1.976 0 1 DDAF Clc1cccc(N=c2ccc(N3C[C@@H]4C[C@H](C3)N4)n[nH]2)c1 1857633796 BIZKOUMKCIJGJV-BETUJISGSA-N 301.781 1.846 0 1 DDAF N=c1[nH]c(=N)c2nc(CCC(=O)CCc3ccccc3)ccc2[nH]1 1857756852 QEUXLXCQSINQMT-UHFFFAOYSA-N 321.384 1.984 0 1 DDAF Nc1c(O)nc(O)nc1C(=O)N[C@H]1CC[C@@H](c2ccccc2)C1 362321014 TXSXSGLGFDRHMM-MNOVXSKESA-N 314.345 1.536 0 1 DDAF CCN1CC(C)(C)OC(=O)[C@@H]1CC(=O)NCc1cccs1 117790444 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324.373 1.297 0 1 DDAF C[C@@H](Cc1ccco1)NS(=O)(=O)c1csc(C(N)=O)c1 7006253 MVFPJERJMVQOSU-QMMMGPOBSA-N 314.388 1.350 0 1 DDAF C[C@@H]1CCCCN1CCNC(=O)c1nc(-c2cccnc2)no1 9405776 HOTKGNSIWSRYEZ-GFCCVEGCSA-N 315.377 1.736 0 1 DDAF COc1ccc(C2=NC[C@]3(CN4CCC3CC4)NC(=O)C2)cc1 101450966 ILFNKEIOUVWEAX-GOSISDBHSA-N 313.401 1.469 0 1 DDAF Cn1ncc2c1CCCN([C@H]1[C@H]3CC4C[C@@H]1C[C@@](O)(C4)C3)C2=O 101668615 PMAPWQRZSCAYLV-RPCBWVLUSA-N 315.417 1.748 0 1 DDAF C1=c2cc3c(cc2=CN2CCc4cc5c(cc4[C@@H]12)OCO5)OCO3 2356853678 RIKHBJLNCWASPO-OAHLLOKOSA-N 321.332 1.276 0 1 DDAF COC(=O)Cn1c(-c2ccncc2)nc2c(C(N)=O)cccc21 1911574063 JZAKGIXPCUQOIV-UHFFFAOYSA-N 310.313 1.370 0 1 DDAF CCOc1ccccc1-c1nc(C(=O)NCC(N)=O)cs1 82072199 SOROAGUTEBDNPS-UHFFFAOYSA-N 305.359 1.424 0 1 DDAF Cc1cccc(C)c1N1NN=N/C1=C1/N=c2ccccc2=NC1=O 199202783 DUKZEIYWTYWJDV-PEZBUJJGSA-N 318.340 1.644 0 3 DDAF CC(C)n1c(=O)c(NCc2ccoc2)c2n(c1=O)[C@H](C)CN2 82211377 OLKPUPKMYXQRRU-SNVBAGLBSA-N 304.350 1.783 0 1 DDAF COc1c(O)ccc([C@@H]2COc3cc(O)cc(O)c3C2=O)c1O 238774786 ZJCDKORWZBNCCJ-VIFPVBQESA-N 318.281 1.877 0 1 DDAF O=C(CN1CCOCC1)n1nc2cc1Oc1ccc(F)cc1-2 587876602 UMSGNKDLYCOJNI-UHFFFAOYSA-N 303.293 1.767 0 1 DDAF O=C(O)[C@H]1C(c2nc3cc(C(F)(F)F)cnc3[nH]2)[C@@H]1C(=O)O 587970419 GYYPZKKAWXSGOJ-BQBZGAKWSA-N 315.207 1.476 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2c(Br)ccnc2[nH]1 586890434 OKQJSYVZFPHWPT-RXMQYKEDSA-N 300.112 1.099 0 1 DDAF COc1ccc([C@@H](O)[C@H](C)c2nc3cnnc(O)c3[nH]2)cc1 587938339 VBCVJMONIDLTBA-SDBXPKJASA-N 300.318 1.904 0 1 DDAF O=C1c2ccoc2CC[C@@H]1Cc1nc2c(O)nc(O)nc2[nH]1 586906273 ALWNBLZRYDCASU-ZCFIWIBFSA-N 300.274 1.345 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(C[C@H]4COC[C@@H](C1)N4C)[C@@H](C2)C3=O 587440983 CIDSQDXDGZZBSO-WKZPIUISSA-N 315.369 1.674 0 1 DDAF NC[C@H]1OB(O)c2c(OCc3ccccc3)ccc(Cl)c21 1772602438 FOYRYDZBEIGNBF-CYBMUJFWSA-N 303.554 1.637 0 1 DDAF CCc1ccc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)OC)[C@@H]4C2=O)cc1 150338617 ARUOVFFUDMTDCH-LUXYFRNMSA-N 313.353 1.708 0 1 DDAF COC(=O)Cc1cc2c(cc1C(=O)c1ccc(N)cc1)OCO2 1663118 AMBXHLPSHXSSFU-UHFFFAOYSA-N 313.309 1.944 0 1 DDAF CC(=O)O[C@H]1[C@@H]2CC(=O)[C@H]3CCCN4CCC[C@]2(O)[C@]34C[C@H]1C 2356421654 PZPIHGZQLLYSOU-OZGIYAHPSA-N 321.417 1.523 0 1 DDAF COc1cccc(Cn2c(=O)c(C)nc3cnc(OC)nc32)c1 4238755 RLQWVYBVRNAQGS-UHFFFAOYSA-N 312.329 1.560 0 1 DDAF C[C@@H]1CCCC[C@@H]1NS(=O)(=O)CCNC(=O)c1ccccc1 4940904 URSWRMPSHOZJDD-HIFRSBDPSA-N 324.446 1.915 0 3 DDAF Cn1c(=O)[nH]c2c(cnn2-c2cccc(Br)c2)c1=N 102015267 IWYJCEMVZPNWIK-UHFFFAOYSA-N 320.150 1.294 0 1 DDAF O=C(NC[C@@H]1COCc2nc3ccccc3n21)c1cnccn1 2356538274 YSLSGEPRMPWGIN-LLVKDONJSA-N 309.329 1.328 0 1 DDAF O=C1CO[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]2N1 2356764459 JRCOWIUJZLAGDP-RYUDHWBXSA-N 300.280 1.405 0 1 DDAF COc1cccc(N2C(=O)CN(Cc3cn[nH]c3)C[C@@H]2C)c1 71928257 LNDOZVDOBYLBET-LBPRGKRZSA-N 300.362 1.656 0 1 DDAF CC(=O)c1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O 33832488 RKHBBEAJHWGWCN-SJORKVTESA-N 314.293 1.978 0 1 DDAF biogenic,in-vitro 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587017792 ZLFOFOYCZSUIPJ-LURJTMIESA-N 304.335 1.616 0 1 DDAF C[C@H](F)[C@H](N)c1nc2cc(I)cnc2[nH]1 587122055 BHIWMFGXZIMHQW-FFWSUHOLSA-N 320.109 1.920 0 1 DDAF C[C@]1([C@@H](N)NO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582344 ZZECNIQOFHBSJV-KCXAZCMYSA-N 316.313 1.376 0 1 DDAF O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(SC(F)(F)F)cc2[nH]1 586893642 WEPUWSGAUNQXRR-SFYZADRCSA-N 322.264 1.654 0 1 DDAF Nc1c(C2=NCCCN2)cnn1-c1cccc(Br)c1 1857541798 AVENQUNIWGVGJW-UHFFFAOYSA-N 320.194 1.957 0 1 DDAF CC(C)CN1C(=O)N(C)[C@]2(NC(=O)NC2=O)c2ccccc21 13455849 MEEAGEYPHIGODW-OAHLLOKOSA-N 302.334 1.207 0 1 DDAF COCn1cnc2c(=O)nc(SC)n(-c3ccccc3)c21 1648106 ZHPPJIINAFOBOK-UHFFFAOYSA-N 302.359 1.908 0 1 DDAF CCOC(=O)Cc1ccc(OC(=O)NN2CCOCC2)cc1 29465422 LIZQTPBTSKFKMI-UHFFFAOYSA-N 308.334 1.128 0 1 DDAF C[C@H]1CCC(=O)N1CC(=O)NCCCN1[C@@H](C)CCC[C@H]1C 27756124 SNRCHKHHNRQFLC-ZNMIVQPWSA-N 309.454 1.767 0 1 DDAF O=P(O)(O)[C@H](F)c1cccc([C@H](F)P(=O)(O)O)n1 27562928 DGQXQGHJGGJPDV-KNVOCYPGSA-N 303.094 1.373 0 1 DDAF C[C@@H]1CCC(=O)CCC(=O)O[C@H](C)CC[C@H](O)C=CC(=O)O1 2356550953 WCNKBOWCFNTFNP-BZPMIXESSA-N 312.362 1.690 0 1 DDAF COc1cc(OC)c2c(c1)C(=O)[C@@H]1C[C@](C)(O)OC[C@@H]1[C@H]2O 2356574876 QZSXFCXNYYUIPY-OXUXUCFPSA-N 308.330 1.295 0 1 DDAF CSc1ncccc1C(=O)N1CC[C@@]1(C)C(=O)NC(C)C 61896032 SMEWZABVKJDZMS-HNNXBMFYSA-N 307.419 1.933 0 3 DDAF Cc1cc2c(s1)=C1C(=C(O)C(=O)O[C@@H]1C=CC=CCCO)C=2 2356676386 RYITUELVDVMRLK-CYBMUJFWSA-N 316.378 1.234 0 1 DDAF CC[C@H](O)[C@@H]1C[C@H]2OC(=O)c3c(cc(OC)c(OC)c3O)[C@@H]2O1 2356741978 IELGRTIPFVIRGM-CITXGKJTSA-N 324.329 1.549 0 1 DDAF COc1ccc(Cc2nc3c(O)nc(N)nc3[nH]2)cc1OC 315712135 CCKLOFOVLOKNDN-UHFFFAOYSA-N 301.306 1.249 0 1 DDAF O=c1c2cn(-c3ccc(O)cc3)nc2c2ccc(O)cc2n1O 49803008 CVMRKHNPNBZDCQ-UHFFFAOYSA-N 309.281 1.989 0 1 DDAF NC(=O)[C@@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 82085409 PSXDYDDUENZQSC-LBPRGKRZSA-N 316.386 1.977 0 1 DDAF NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1 95587547 YJIAXMSFKWGHSX-UHFFFAOYSA-N 305.407 1.355 0 1 DDAF 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N[C@@H](Cc1ccccc1)C(=O)OCc1cn(-c2ccccc2)nn1 1772579535 ZNNQOJNUMBVEDP-KRWDZBQOSA-N 322.368 1.881 0 1 DDAF C[C@H]1CCc2nn(CC(=O)N3CCC4(CC3)OCCO4)cc2C1 5147974 MEUDRPXBOYUPCA-ZDUSSCGKSA-N 319.405 1.373 0 1 DDAF O=C(O)c1sccc1CCCn1cnc2c1NC=NC[C@H]2O 13807629 KRPCZGJSDHHRAA-SNVBAGLBSA-N 320.374 1.763 0 1 DDAF O=C(NC1CCOCC1)c1cc(Oc2cncnc2)ccn1 167463359 BHCLWZXRDOIAFS-UHFFFAOYSA-N 300.318 1.573 0 1 DDAF CC(=O)OCCOCn1cnc2c(Cl)nc(Cl)nc21 1647872 WDWFTRKUESNIEQ-UHFFFAOYSA-N 305.121 1.670 0 1 DDAF C[C@H](c1ccccc1)n1cc(C(=O)NC[C@H]2CCCO2)nn1 4373842 UAPKVWWIKJSBTD-TZMCWYRMSA-N 300.362 1.796 0 3 DDAF N=CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 100664658 VCUQNXOJJSWCPU-OFQRWUPVSA-N 302.374 1.908 0 1 DDAF CCOC(=O)[C@@H]1C(=O)N[C@@]2(C)C[C@@H]1c1cc(OC)ccc1O2 100864710 RCYWWPFQDPVVOX-PVXIVEMSSA-N 305.330 1.587 0 1 DDAF CC(C)[C@@]1(C)OC(NC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)=NC1=O 28824004 QXWQBEYUBBBFPZ-KQQZRROSSA-N 306.406 1.987 0 1 DDAF CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 22446222 IRVXUNWKLKIDOH-UHFFFAOYSA-N 324.432 1.929 0 1 DDAF O=C1c2[nH]cnc2N(Cc2cccc(Cl)c2)C2=NCCN12 28220291 UYYRHHJCBWXAQQ-UHFFFAOYSA-N 301.737 1.895 0 1 DDAF C[C@]12CC(=O)[C@H]3[C@@H]([C@@H](O)C[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@H](O)C2 118927553 IQWPIVUYONOUOY-OSFBZOPBSA-N 322.445 1.901 0 1 DDAF O=C1C[C@H](CCCO)C[C@@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@@H]34 2356644277 ZIBRTXBMYMKFAE-QFXBJFAPSA-N 306.450 1.870 0 1 DDAF COc1c(Br)ccc(Cc2n[nH]c(=O)n2C)c1F 40845703 HYPPMJHVYVCSEQ-UHFFFAOYSA-N 316.130 1.609 0 1 DDAF CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21 257374300 ACKIMLHJQRKFGM-GVUKAEIUSA-N 308.374 1.833 0 1 DDAF endogenous,in-man Oc1ncnc2[nH]c(C3(O)CCC(C(F)(F)F)CC3)nc12 587126952 PDNIJZSACRRZKA-UHFFFAOYSA-N 302.256 1.999 0 1 DDAF Cn1nc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c(F)c1O 587156560 VRGIKXHSOIYHIE-UHFFFAOYSA-N 302.191 1.569 0 1 DDAF O=C(NCCO)c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1 1772571444 HSGBPSFHQYOZRB-UHFFFAOYSA-N 321.340 1.828 0 1 DDAF COc1cc(O)c2c(c1)C(=O)[C@H]1C[C@@](C)(OC)OC[C@@H]1[C@H]2O 1772636262 JSVRKOTVDFJIKS-QMMBQJITSA-N 308.330 1.646 0 1 DDAF Cc1ccccc1NC(=O)C(=O)[C@H]1CN(c2ccccc2)N=C1N 5812783 KCMLETIBASZIJT-CQSZACIVSA-N 322.368 1.911 0 1 DDAF O=C(N[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1)c1cnccn1 12582705 LEOYRDRUMHZCIN-ZDUSSCGKSA-N 314.320 1.147 0 1 DDAF CS(=O)(=O)Nc1cc([C@@H](O)CNC2CC2)cc(Cl)c1O 169327320 ZEKYVBGDLXGFHM-NSHDSACASA-N 320.798 1.203 0 1 DDAF CN(C)CC(=O)Nc1n[nH]c2ncc(-c3ccc(O)cc3)cc12 1857758947 CRAQJSRHNQVEHF-UHFFFAOYSA-N 311.345 1.831 0 1 DDAF CNC(=O)COc1ccc(C(=O)Nc2ccc(F)cc2)cn1 29320398 CMJLWQOAJCZRBP-UHFFFAOYSA-N 303.293 1.598 0 1 DDAF CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(OC)c1OC 34328684 XQWBYOCDKGECKG-GFCCVEGCSA-N 322.405 1.927 0 1 DDAF CNC[C@@H](O)[C@H](c1ccccc1)n1c(=O)n(C)c2ccccc21 35823957 WFCCOUNTGTUDOI-SJORKVTESA-N 311.385 1.510 0 1 DDAF O=C(NC1CCCCC1)OC[C@H]1CSCCS(=O)(=O)N1 72136916 JIBPORWWYUABPT-NSHDSACASA-N 322.452 1.080 0 1 DDAF Cc1cc(-c2nc(N)c3nnn(C[C@@H]4CCCCO4)c3n2)no1 84707500 AVRGVORYSNSQFM-VIFPVBQESA-N 315.337 1.336 0 1 DDAF Cc1nc(C)c(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)s1 587011461 KCFMFAFOGUHNEF-UHFFFAOYSA-N 322.415 1.874 0 1 DDAF CNS(=O)(=O)c1ccc(CCc2nc3cnncc3[nH]2)cc1 586947070 RRRATCDJPANGJX-UHFFFAOYSA-N 317.374 1.046 0 1 DDAF O=C1CCc2cc3nc([C@@H]4CSCC(=O)N4)[nH]c3cc2N1 587043941 VGHXAWHMLYECTJ-NSHDSACASA-N 302.359 1.352 0 1 DDAF O=C(O)Cc1cc(=O)n(-c2ncc(C(F)(F)F)cc2Cl)[nH]1 957626664 JDUDLLGJIAONNF-UHFFFAOYSA-N 321.642 1.860 0 1 DDAF Cc1cccnc1CNC[C@]1(O)CCCN(CC2CCC2)C1=O 12304603 SMSREVKZMSVTTQ-GOSISDBHSA-N 317.433 1.633 0 1 DDAF Cc1ncc(O)c(-c2nc3c(C(N)=O)c(O)cc(C)c3o2)n1 13378946 ILGGOCYCDJJADI-UHFFFAOYSA-N 300.274 1.412 0 1 DDAF biogenic COC(=O)CC[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=S 13529733 DZVUHHROHSPUED-LLVKDONJSA-N 321.354 1.313 0 1 DDAF Cc1cccc(C)c1N1C(=O)CNC2(CCN(C)CC2)C1=O 1857571177 NGNURDZMIVEXCA-UHFFFAOYSA-N 301.390 1.231 0 1 DDAF N#CN1CCO[C@@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1 1857603995 GLQKDWBDJVFWIZ-GFCCVEGCSA-N 314.370 1.930 0 1 DDAF N=C(N)Nc1ccc(NC(=O)c2ccc(NC(=N)N)cc2)cc1 29133169 ZIFJWHGDSKFSHU-UHFFFAOYSA-N 311.349 1.550 0 1 DDAF CC(=O)O[C@@H]1CC[C@@H]2N[C@@H]1C[C@@H]2S(=O)(=O)c1ccccc1 102199741 KOARYNWLUMXWBM-YJNKXOJESA-N 309.387 1.285 0 1 DDAF CC(=O)N1CCC(NC(=O)Nc2cnc3[nH]ccc3n2)CC1 118764672 OENWWNDSTLBVIW-UHFFFAOYSA-N 302.338 1.090 0 1 DDAF C[C@H](C[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O 28755986 QYGJWRUSSRDNLQ-BREBYQMCSA-N 305.330 1.776 0 1 DDAF CC(=O)O[C@@H]1C[C@H](C)[C@@H]2[C@H](O)OC[C@]3(C)CC(C)(C)[C@@H]1[C@]23O 15153560 QUGYVDURDBEQRB-ABXPFDDSSA-N 312.406 1.706 0 1 DDAF biogenic COC(=O)[C@H](O)c1ccc(OC)c(I)c1 40753610 ZOAQOIVQKXGQRI-SECBINFHSA-N 322.098 1.506 0 1 DDAF O=S(=O)(C1CC1)N1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@H]21 299842031 JBXDCOFWWGBFDV-RBSFLKMASA-N 324.402 1.184 0 1 DDAF NC(=O)c1ccc(-n2cc(-c3cccc(C(N)=O)c3)nn2)cc1 473082645 KBJBOYVERFDZEG-UHFFFAOYSA-N 307.313 1.132 0 1 DDAF CN[C@H](c1cccnc1)c1nc2nc(Br)c[nH]c-2n1 587225812 XXXBTBKPKWDZGD-SECBINFHSA-N 319.166 1.771 0 1 DDAF O=C1C[C@@](CO)(C[C@@H](O)CO)Oc2c1ccc1c2CCCC1 587529286 MUVSIFLLCIPMTQ-SJKOYZFVSA-N 306.358 1.005 0 1 DDAF NCc1cccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1 587246392 HOIBAQVJMSWHNM-UHFFFAOYSA-N 302.359 1.336 0 1 DDAF Cc1c(Br)ccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c12 586886675 GMCSJRPCZGKIRE-BDAKNGLRSA-N 315.123 1.113 0 1 DDAF CN(C)C(=O)c1ccc2nc(C[S@](=O)CC3CC3)[nH]c2c1 586958409 FNCSCGLVCXCVJQ-OAQYLSRUSA-N 305.403 1.923 0 1 DDAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cncnc2[nH]1 587229669 AYPLCGKWLICURZ-GHMZBOCLSA-N 303.366 1.389 0 1 DDAF CSc1nnc(CNS(=O)(=O)c2ccc(F)cc2)n1C 5001694 LXSNGLQCHJSDDR-UHFFFAOYSA-N 316.383 1.155 0 3 DDAF CN(C)CCCn1c(N)nc2ccc3c(c21)C[C@H](CN(C)C)O3 13675184 PFHMRNGLRJXGSW-GFCCVEGCSA-N 317.437 1.435 0 1 DDAF in-vitro CC[C@@H](O)CNC(=O)[C@@]1(C)CON=C1c1ccc(Cl)cc1 768564 QMRZMXNIDGYFDT-DOMZBBRYSA-N 310.781 1.968 0 1 DDAF CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NC(C)(C)C 20574833 CNAWCKMSRJRCKP-UHFFFAOYSA-N 302.396 1.885 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2ccc(N3CCNCC3)c(F)c21 28767794 PPUBUMCZYOWCAH-UHFFFAOYSA-N 319.336 1.268 0 1 DDAF CO[P@](=O)(CC[C@@H](N)C(=O)O)Oc1cccc(C(=O)O)c1 113014363 KCMNUYNOYJNICV-LADRHHBVSA-N 317.234 1.405 0 1 DDAF O=C([C@@H](O)[C@H](O)C=Cc1ccc2c(c1)OCO2)N1CCCCC1 2356758760 GFAFRFYCGGHOIB-CJNGLKHVSA-N 319.357 1.163 0 1 DDAF CC=CC=C[C@@H]1C=C[C@H](OC(C)=O)[C@@H]2O[C@@]3(C)OC(=O)[C@@]12[C@H]3O 2356863552 VGUCCQAJGKHKAV-WQKXAZGZSA-N 320.341 1.256 0 1 DDAF Cc1cc2c(c(C)c1CCOS(=O)(=O)O)C(=O)[C@@H](C)[C@@H]2O 72142408 AJYKBYFVDNGNQI-ZANVPECISA-N 314.359 1.531 0 1 DDAF CC(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 73313303 YVSOIJNKEPHKKH-CYBMUJFWSA-N 314.382 1.505 0 1 DDAF Cc1ccoc1C(=O)N1CCO[C@@H]2[C@@H](OCCN(C)C)CC[C@@H]21 299842683 IQLYBEUIWRCIQF-DZKIICNBSA-N 322.405 1.538 0 1 DDAF OCc1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586967384 ZNFYMAXVJJZGOZ-UHFFFAOYSA-N 304.331 1.549 0 1 DDAF COc1cc2c3c(c1)O[C@]1(C[C@H]4C[C@@H](O)[C@@H](C1)N4C)[C@@H](C2)C3=O 587436461 RKOYAUCOKGOLNJ-PWFODCCWSA-N 315.369 1.409 0 1 DDAF NC(=O)c1cccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c12 587960579 FAFGCYRIFFURSW-UHFFFAOYSA-N 309.325 1.880 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CCCc4nc(N)ncc41)[C@@H](C2)C3=O 587431820 HDXHRCOJOJDRDB-BBATYDOGSA-N 323.352 2.047 0 1 DDAF C[C@]1(c2nc3cnnc(O)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173515 CPWRCYRNNJEOPI-OAHLLOKOSA-N 314.276 1.826 0 1 DDAF CCOC(=O)C[C@]1(c2ccoc2)c2c(cnn2C)CCN1C 963954204 HWVQAPJSGHQXII-INIZCTEOSA-N 303.362 1.698 0 1 DDAF CC(=O)Nc1onc(C)c1-c1ccc(S(N)(=O)=O)c(C)c1 1772625261 FLJOQROGTATJAB-UHFFFAOYSA-N 309.347 1.564 0 1 DDAF O=C1c2c(cc3c(c2O)OCO3)O[C@@H](c2ccccc2)[C@H]1O 14728419 WVADKXWSLHLDCL-GJZGRUSLSA-N 300.266 1.798 0 1 DDAF endogenous,in-man Nc1ncnc2c1ncn2C[C@@H](O)COc1ccccc1Cl 169318241 SCUICMOSCIMHIE-SECBINFHSA-N 319.752 1.502 0 1 DDAF C[C@H](CN1C=CN(C)/C1=C\N=O)NS(=O)(=O)C(F)(F)F 209135892 BGCPTWHZKKQRKD-KBUNYLKBSA-N 314.289 1.098 0 1 DDAF COC(=O)/C(=C(/C(=O)O)C(C)C)[C@@H]1CC[C@@H]2CN(C)C(=O)[C@@]21C 1857746572 XVRLKBGHDRGWCM-JTRZPQAFSA-N 323.389 1.701 0 1 DDAF CC(C)NC(=O)C[C@H]1[C@@H]2CN(C(=O)Cc3ccccn3)C[C@H]12 503814542 OKSNSDCKVVBWQR-QKDCVEJESA-N 301.390 1.243 0 1 DDAF Cc1cc2nnc(SCC(=O)N3CCCCCC3)n2c(N)n1 1331444 HSEAINOXYUZJRJ-UHFFFAOYSA-N 320.422 1.510 0 3 DDAF COC(=O)C1(C(=O)OC)C[C@@H]2CON=C2[C@H]1c1ccccc1 8682160 QVOQGBRUUZCFID-VXGBXAGGSA-N 303.314 1.509 0 1 DDAF Cc1cc(C)c(CN2CCN(c3n[nH]c(N)n3)CC2)c(C)c1 27646911 CTMYKFVVILKBEJ-UHFFFAOYSA-N 300.410 1.634 0 1 DDAF Nc1ccc(C(=O)N2CC(=O)N3CCc4ccccc4[C@H]3C2)cc1 28823662 ISZJJLUQBKDSNQ-QGZVFWFLSA-N 321.380 1.851 0 1 DDAF COc1ccc2c(c1)c1c(=O)oc(=O)[nH]c1n2CC(OC)OC 28095146 HKJHMBZNHBEHQN-UHFFFAOYSA-N 320.301 1.064 0 1 DDAF CC[C@](C)(CC(=O)OC)C(=O)C[C@@H]1C(=O)O[C@@](C)(O)[C@H]1C 2356553504 CMLDJRGEIMISGK-NBLIUIFLSA-N 300.351 1.443 0 1 DDAF CO[C@@H]1O[C@]2(OC)C[C@@H]3C=C(C)CC[C@@H]3C(C)(C)[C@]2(O)[C@@H]1O 2356805038 VDKKKLPUQZAUNP-DMCGSFDTSA-N 312.406 1.826 0 1 DDAF CCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2s1 26506378 ZNORQQGTBXRFHW-YNEHKIRRSA-N 324.402 1.441 0 1 DDAF CC=CC=C[C@@H]1C=C[C@H](OC(C)=O)[C@H]2O[C@@]3(C)OC(=O)[C@]21[C@@H]3O 2356863554 VGUCCQAJGKHKAV-WQXBFISLSA-N 320.341 1.256 0 1 DDAF O=C(NCCOCCO)c1ccc2c(c1)C(=O)c1ccccc1-2 40880440 WMQWWJIZTHPBRW-UHFFFAOYSA-N 311.337 1.637 0 1 DDAF CCN(CC)c1n[n+](=O)c2cc3c(cc2n1O)C[C@@H](N(C)C)C3 40938732 GXZRZHQACHGUPJ-CYBMUJFWSA-N 318.401 1.063 0 1 DDAF CCCNc1nc(N2CCN(CC(=O)OCC)CC2)ncc1C 82203101 NVGNELNRQJUDCG-UHFFFAOYSA-N 321.425 1.292 0 1 DDAF CN1C[C@H]2CN(C(=N)c3nc4c(F)c(F)ccc4[nH]3)C[C@H]2C1 82158228 XXLURZVRCADLAD-DTORHVGOSA-N 305.332 1.660 0 1 DDAF CC[C@H](O)[C@@H]1C=CC[C@@H]2CC(=O)NCCCCNCCCN12 238732301 YMALJVLSPODBKM-PMPSAXMXSA-N 309.454 1.036 0 1 DDAF COc1ccc(NS(=O)(=O)c2cccc(C(=N)N)c2)cc1 95566225 NFYZJHRVHQKJOV-UHFFFAOYSA-N 305.359 1.780 0 1 DDAF O=C(c1ccc[nH]1)c1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12 377803801 CJAIOMFDZLYORY-UHFFFAOYSA-O 314.712 1.943 0 1 DDAF CC(=O)N1CCC[C@@H](n2cc(-c3cc(C(=O)O)ccn3)nn2)C1 473136430 RKFMLROPRMKHBS-GFCCVEGCSA-N 315.333 1.222 0 1 DDAF CCOC(=O)[C@H]1Cc2cc3c(O)nc(O)nc3nc2[C@H](C)C1 587560047 VBRPOQYTMODUFG-VXNVDRBHSA-N 303.318 1.665 0 1 DDAF NC(=O)c1cccc2nc(CNC(=O)c3cscn3)[nH]c12 587028615 UOGMXCZXZPEPBH-UHFFFAOYSA-N 301.331 1.048 0 1 DDAF NCCOCCOCCc1nc2cc(Cl)cc(F)c2[nH]1 587246232 MQMQAFYCKQUAKY-UHFFFAOYSA-N 301.749 1.890 0 1 DDAF Cc1ccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2n1 587204313 PEPCLVCDWCRSSS-NSHDSACASA-N 303.366 1.345 0 1 DDAF COc1cc(F)c(-c2nc(SCC(=O)O)n[nH]2)c(F)c1 205450400 MDHMLOFKGVMEGL-UHFFFAOYSA-N 301.274 1.935 0 1 DDAF CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(C)c(O)c(C=O)c1 1857762527 DFAXDTRSLBEUOQ-CYBMUJFWSA-N 318.329 1.704 0 1 DDAF CCCCO/C(O)=C1\C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O 101631722 YPOGAAJRZTYDQB-LFUXOTAPSA-N 317.341 1.820 0 1 DDAF Cc1ccc(-n2cnc3c(sc4nc(N)nc(N)c43)c2=O)cc1 101338981 NGINYBBVZOLUBV-UHFFFAOYSA-N 324.369 1.863 0 1 DDAF in-vitro CNCC[C@@H](c1ccc(OC(F)(F)F)cc1)n1ncnn1 58582892 NWQDRFFSSBDSHJ-NSHDSACASA-N 301.272 1.771 0 1 DDAF CN1C[C@H]2CN(C(=O)c3nc4cc(F)c(F)cc4[nH]3)C[C@H]2C1 73156220 KWTJQJSBJGKFFU-DTORHVGOSA-N 306.316 1.475 0 1 DDAF N[C@@H](CNC(=O)c1cc2c(-c3ccccc3)cccc2[nH]1)C(=O)O 43061564 FMVXWOBMRQUXHQ-AWEZNQCLSA-N 323.352 1.977 0 1 DDAF CC(=O)O[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(=O)CCCc1ccccc1 45245045 LOZABGXGQPEHQX-XQAQDONZSA-N 319.357 1.264 0 1 DDAF CC(C)[C@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1 95587392 ZSUORGHLMRHFOA-VIFPVBQESA-N 320.401 1.141 0 1 DDAF O=C(O)Cc1csc(-c2ccc3c(O)nc(O)nc3n2)c1 587563082 CSXHUGXSPZYZIG-UHFFFAOYSA-N 303.299 1.792 0 1 DDAF COc1ccc([C@@H](O)[C@H](C)c2nc3c(O)nc(O)nc3[nH]2)cc1 587938732 ZJFMHUBNEBXYNC-CPCISQLKSA-N 316.317 1.610 0 1 DDAF COc1cc(-c2ccc3c(O)nc(O)nc3n2)cc(OC)c1O 587559694 LIYIGYPQJNJVCL-UHFFFAOYSA-N 315.285 1.826 0 1 DDAF COC(=O)CC[C@H](N)c1nc2cc(C(F)(F)F)ncc2[nH]1 587258510 MDPZNIAFIUUAPZ-LURJTMIESA-N 302.256 1.930 0 1 DDAF CCN(C[C@@H]1CCCO1)c1nc2nonc2nc1NCCOC 11932886 OZEFKZYJQWGWPE-JTQLQIEISA-N 322.369 1.076 0 3 DDAF CN1CCC(c2c[nH]c3ccc(NS(C)(=O)=O)nc23)CC1 13523762 OWQAKCJQWBWSAP-UHFFFAOYSA-N 308.407 1.744 0 1 DDAF CCCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3 1857761249 BYPMOXKLMWETND-UHFFFAOYSA-N 314.389 1.671 0 1 DDAF COc1cc(Cc2c(C)nc(N)nc2N)cc(OC)c1OC 13532920 KUPCMNHSRONILW-UHFFFAOYSA-N 304.350 1.566 0 1 DDAF CCN1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2OC(=O)c1ccc(O)cc1 2356331334 WPIJENYIZPUWRG-FQUUOJAGSA-N 305.330 1.485 0 1 DDAF CSc1nnc(-c2cccc(NC(=S)NCCO)c2)o1 4644924 GPCAMALGRSWUFB-UHFFFAOYSA-N 310.404 1.737 0 1 DDAF O[C@]1(Cc2ccc3c(c2)OCO3)c2ccccc2C2=NCCN21 26261554 AFMNHKBYDLREAC-GOSISDBHSA-N 308.337 1.879 0 1 DDAF CN1CCCN(c2nc(-c3cccc4[nH]ncc34)cnc2N)CC1 38214792 BHEMXFWEUYIYGK-UHFFFAOYSA-N 323.404 1.744 0 1 DDAF COc1ccc(C2=NN(CN3CCN(C)CC3)C(=O)CC2)cc1 49807692 ZKQJDFIBQUAXIV-UHFFFAOYSA-N 316.405 1.227 0 1 DDAF COC(=O)[C@H](CO)NC(=O)c1cnc2cc(C)ccc2c1Cl 40862618 MLSILWFCAXESQH-LBPRGKRZSA-N 322.748 1.460 0 1 DDAF CO[C@@H]1C[C@@]23C(=C[C@H]1O)CCN2CCc1cc2c(cc13)OCO2 238743190 ZIAIDGYDHGYWBH-OLMNPRSZSA-N 315.369 1.578 0 1 DDAF endogenous,in-man O=C1[C@H]2CN(Cc3nccs3)C[C@@H]2CN1c1cncnc1 299843867 YUQHZYFYWLUGOV-PWSUYJOCSA-N 301.375 1.028 0 1 DDAF OC[C@@H](O)[C@@H](O)c1nc2cc(Cl)cc(Br)c2[nH]1 586891958 ROYGYPHHYDIJCT-VXNVDRBHSA-N 321.558 1.365 0 1 DDAF NS(=O)(=O)Cc1ccc(-c2nc3c(O)nccc3[nH]2)cc1 586930558 SBQBCMDCSBDMLE-UHFFFAOYSA-N 304.331 1.119 0 1 DDAF CC1CCC(NS(=O)(=O)Cc2nc3ccnc(O)c3[nH]2)CC1 586953398 TVGTXHQFNNMLNK-UHFFFAOYSA-N 324.406 1.662 0 1 DDAF CCCc1c(O)ccc2c1O[C@@](CC(=O)O)(C(=O)O)CC2=O 587487676 HHYZOFUVODIGBO-HNNXBMFYSA-N 308.286 1.608 0 1 DDAF COc1cc(-c2nc3c(O)nc(O)nc3[nH]2)cc(Cl)c1O 587046568 WINITEJYNNIGQM-UHFFFAOYSA-N 308.681 1.799 0 1 DDAF CCOC(=O)Cc1ccc2nc([C@@H](N)CCC(=O)OC)[nH]c2c1 587259676 LPKAFKSESYVYJV-NSHDSACASA-N 319.361 1.622 0 1 DDAF O=C(O)C1=C2CCCN2C(=O)C[C@]12NCCc1ccc(O)cc12 963344087 YHTJXNRVXYHVAN-QGZVFWFLSA-N 314.341 1.098 0 1 DDAF CCOC(=O)[C@]1(CC2CC2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962897862 DFUPINYJNMMLEA-WMLDXEAASA-N 321.348 1.983 0 1 DDAF O=S(=O)(CC1=N[C@H]2C=CC=C[C@@H]2N=C1)NCc1ccccc1 5810625 QUPWKWAFQDBZKW-HOTGVXAUSA-N 315.398 1.495 0 1 DDAF Nc1cccc(-c2cn(CC(=O)Nc3nccs3)nn2)c1 1857610815 CFALCGRHFOHYBM-UHFFFAOYSA-N 300.347 1.623 0 1 DDAF [O-][n+]1nc(NC2CCC2)[n+]([O-])c2ccc(Br)cc21 103064714 DROOZXQKTZXXJT-UHFFFAOYSA-N 311.139 1.229 0 1 DDAF O=C(O[C@@H]1CCN[C@@H](C(=O)O)C1)c1cc(Br)c[nH]1 28870094 NDJQQEYLUZNTCW-HTQZYQBOSA-N 317.139 1.139 0 1 DDAF CN(C)[C@]1(CNc2nccc(-c3cnn(C)c3)n2)CCSC1 23214996 ANBDLXAPRSSYRT-HNNXBMFYSA-N 318.450 1.726 0 1 DDAF C[S@](=O)c1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1 27980335 URSBVPXRTHLJLI-JOCHJYFZSA-N 316.386 1.906 0 1 DDAF O=C(NCc1ccc(F)cc1)C1=C(O)C(=O)N2CCCC[C@H]12 40412962 NHCFEOHLENNJPQ-GFCCVEGCSA-N 304.321 1.649 0 1 DDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccc1 141411103 NBHUVTYTBMCIDV-BHTHQVBYSA-N 310.353 1.822 0 1 DDAF O=C(Cn1cnnn1)Nc1cncc(-c2cccc3[nH]ccc23)c1 299852622 VKQICAZNEJYGIA-UHFFFAOYSA-N 319.328 1.855 0 1 DDAF N=c1cc[nH]cc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 587249407 LPKQFCVRXRFATF-UHFFFAOYSA-N 309.373 1.870 0 1 DDAF Cc1cc(Br)cc2nc([C@H](O)[C@@H](O)CO)[nH]c12 586889207 LTXPGNMTSIHDAI-WCBMZHEXSA-N 301.140 1.020 0 1 DDAF CN(C)S(=O)(=O)c1cccc2[nH]c(/C=C/C=C\C(=O)O)nc12 587967549 IANDQERBQFRLEP-CIONDUKHSA-N 321.358 1.467 0 1 DDAF O=C(OCc1ccccc1)[C@H]1Cc2nc3nc(O)nc(O)c3cc21 587559938 QCNHVGCKRNGJMI-NSHDSACASA-N 323.308 1.819 0 1 DDAF O=C(O)CCCN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 1857644139 BTFLENZVBCEMEG-MRXNPFEDSA-N 302.330 1.635 0 1 DDAF Cc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C(N)=O 385017 HRHIWTBGCWQOFL-UHFFFAOYSA-N 310.317 1.444 0 1 DDAF C[C@H](O)CC[C@H](O)C=CC(=O)O[C@@H](C)CC[C@H]1CCC(=O)O1 2356375806 HSLXLDSMIZABMH-XUXIUFHCSA-N 314.378 1.482 0 1 DDAF CC=C(C)C(=O)Oc1cc(C)ccc1[C@@](O)(CO)COC(C)=O 2356384304 OYLDHSDJNYLZNV-QGZVFWFLSA-N 322.357 1.610 0 1 DDAF COc1ccc2c3c1O[C@@H]1[C@H](O)CC[C@@H]4[C@H](C2)N(C)CC[C@]341 3830696 RBOXVHNMENFORY-KIHUKQFUSA-N 301.386 1.725 0 1 DDAF CC(=O)NC[C@H]1CC(c2ccc(N3CCOCC3)c(F)c2)=NO1 3988469 IOOBYXNXRDCQBG-CYBMUJFWSA-N 321.352 1.291 0 1 DDAF CC(=O)O[C@H]1C=C(C=CC(C)(C)O)[C@H](OC(C)=O)C[C@]1(C)O 2356349307 BWCNZEJDTPEDRZ-YCPHGPKFSA-N 312.362 1.258 0 1 DDAF N[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(-c2ccccc2F)n1 2356289299 SNVJCFYEXDZAKT-CLWVCHIJSA-N 317.364 1.142 0 1 DDAF CC(=O)SC[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 29568931 JOXYJWCHVDBFQT-QMTHXVAHSA-N 321.398 1.940 0 1 DDAF O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1)NC1CCC1 61969726 RLGHNSMANFHSRG-OAHLLOKOSA-N 319.380 1.185 0 3 DDAF CS[C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O 2356801420 QPRWHEUQOMQXFW-RFAUZJTJSA-N 303.387 1.404 0 1 DDAF C=C1C(=O)O[C@@H]2CC(C)=C3[C@H](OC(C)=O)C[C@](C)(O)[C@@H]3C[C@@H]12 15059374 PHMCCYUSORUPSX-JQIDMEAISA-N 306.358 1.897 0 1 DDAF biogenic O=C(O)Cc1cs/c(=N/C(=O)CCc2ccccc2)n1O 40935794 XJRQAFGUSSLTJF-CCEZHUSRSA-N 306.343 1.474 0 1 DDAF CC(C)(CCSCC[C@H](N)C(=O)O)CC[C@H](N)C(=O)O 95553294 YHNQJJWBHCBVAA-UWVGGRQHSA-N 306.428 1.130 0 1 DDAF C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cn1 95589668 MBZMRRSVLXIJLT-GFCCVEGCSA-N 323.418 1.772 0 1 DDAF COc1cc2c(cc1O)[C@@H]1[C@H]3C(=C[C@H](O)[C@@H]1OC2=O)CCN3C 238782774 QOGSPMDZSUNSAJ-XZDPQHSOSA-N 317.341 1.028 0 1 DDAF N[C@H](CCOCC[P@](=O)(O)CC[C@@H]1C=CC=CC1)C(=O)O 254169405 XLTOGZRGMIGCDJ-CHWSQXEVSA-N 317.322 1.598 0 1 DDAF C[C@H](CCOC(=O)N(C)C)N(C)C[C@@H](O)Cc1ccccc1 473088997 PXCIIAJSUSWLSD-ZBFHGGJFSA-N 308.422 1.999 0 1 DDAF CC(C)(C)OC(=O)NCCc1ccc2c(O)nc(O)nc2n1 587553116 FRKXYJHTMRAUAE-UHFFFAOYSA-N 306.322 1.503 0 1 DDAF Cc1cc2c(cc1O)[C@](C)([C@H]1CC[C@@H](N)C1)N[C@H](C(=O)O)C2 963475050 ZQMQKWBUQHPPSS-IFOZYUSPSA-N 304.390 1.642 0 1 DDAF C[C@H](c1ccncc1)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 12404543 IZTDDJXWSQKAAY-NDPRJGJWSA-N 300.314 1.009 0 1 DDAF CCOc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169302246 OGDVEMNWJVYAJL-CGNAIUDPSA-N 313.397 1.891 0 1 DDAF CSc1nccc(-c2cc(C(N)=O)nn2C2CCNCC2)n1 203780041 IFXSYLKWEVEJIA-UHFFFAOYSA-N 318.406 1.085 0 1 DDAF Cc1ccnc(NC(=O)NCc2ccc(C(=O)NO)cc2)c1 205861449 KRTQXYIQFGQFJS-UHFFFAOYSA-N 300.318 1.831 0 1 DDAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@]1(C)CON=C1c1ccccc1 4051574 INXCSOMNIHBXGM-SUYBPPKGSA-N 304.390 1.950 0 1 DDAF COc1ccccc1N1CCN(c2cc(C)nc3nncn23)CC1 6742901 SCXXWQFYTQMZEA-UHFFFAOYSA-N 324.388 1.768 0 1 DDAF Nc1cc([C@@H]2CCCNC2)nc2c(-c3cscn3)cnn12 66099502 IOQATKGSQKOVAP-SECBINFHSA-N 300.391 1.902 0 1 DDAF NC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1 114398503 UFMCGKYLIYMLOY-CQSZACIVSA-N 307.357 1.841 0 1 DDAF COc1cc(O)c2c(=O)cc([C@]3(O)C=C[C@H](O)CC3)oc2c1 14680802 RJXOSQLCSZVLMS-FVMDXXJSSA-N 304.298 1.406 0 1 DDAF biogenic O=c1[nH]c2ncc(-c3ccc(O)cc3)nc2n1C1CCOCC1 73198181 FZEOTRKKKZKSFM-UHFFFAOYSA-N 312.329 1.844 0 1 DDAF CN1CC[C@@]23c4cc5c(cc4[C@H]4O[C@@H]2[C@@H](CC[C@@H]13)O4)OCO5 238770484 CBTLTHNUFAXDBE-YFTGLANFSA-N 301.342 1.947 0 1 DDAF COC(=O)CC[C@H](N)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587259727 LZNPQBQRFLNINX-JTQLQIEISA-N 317.324 1.841 0 1 DDAF COc1ccc2c(c1)C[C@H](c1nc3c(O)nc(N)nc3[nH]1)CC2 587946180 KVURVIQSJXTBSL-SECBINFHSA-N 311.345 1.922 0 1 DDAF COC1=COC(C(=O)O)=C[C@@]12c1ccc(O)c3c1CCN2C3=O 963329381 NNHOCTFFOLLKLY-MRXNPFEDSA-N 315.281 1.086 0 1 DDAF FC(F)(F)c1cccc(Cn2nnnc2N2CCNCC2)c1 1772615834 GRZYFADGEMHPNQ-UHFFFAOYSA-N 312.299 1.150 0 1 DDAF C[C@@H]1O[C@@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)CC[C@@H]1O 13398679 IEOXNDOOKTVJRQ-MHNYQROPSA-N 308.330 1.498 0 1 DDAF in-vitro CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3F)nc21 13818338 YEWKGMUVJQOCSE-UHFFFAOYSA-N 316.336 1.885 0 1 DDAF O=C(Cc1ccccc1)NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31 169356004 MSJDEALLCYFPIJ-QQURXWMSSA-N 322.364 1.313 0 1 DDAF Cc1cc(O)cc2oc(=O)c(C(=O)CCN3CCOCC3)cc12 1857572264 UEBUZBWTFBQLEL-UHFFFAOYSA-N 317.341 1.712 0 1 DDAF COc1cc2c(cc1OC)[C@@H]1C[C@]3(CCN1CC2)CNC(=O)O3 29223318 HUUYBJREENCHGG-SUMWQHHRSA-N 318.373 1.875 0 1 DDAF COC(=O)CCCc1ccc(OC[C@H](O)CNC(C)C)cc1 29210080 PREDKHPXTWSQOY-OAHLLOKOSA-N 309.406 1.920 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc(N3CC=CCO3)cc2)C(=O)O1 28523197 ZKQNQQCDDANZFH-HNNXBMFYSA-N 317.345 1.456 0 1 DDAF CO[P@](=O)(CC[C@H](N)C(=O)O)Oc1ccc(C(=O)O)cc1 113013466 SZZDSBRWNYOCNQ-CHNSCGDPSA-N 317.234 1.405 0 1 DDAF NC(=O)[C@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1 100081632 SOUYYRXENUITFU-GFCCVEGCSA-N 322.324 1.060 0 1 DDAF Oc1cccc2c(S[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cccc12 28825528 WQWRVVCFAWNQME-BEAPCOKYSA-N 308.355 1.077 0 1 DDAF NC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(O)cc1 34601853 FVDDJQZZIWSFJU-UHFFFAOYSA-N 313.265 1.676 0 1 DDAF O=C1[C@H]2CCCN2C(=O)N1CCCCNCCc1ccccn1 73197696 XDOBCDDZYZDTFU-OAHLLOKOSA-N 316.405 1.421 0 1 DDAF O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cnccn1 1911578839 RNDOBQBCWAMOFZ-UHFFFAOYSA-N 312.308 1.186 0 1 DDAF C=C(c1ccccc1OC[C@H](O)CNC(C)C)n1cncn1 33886623 JCNYZDZUXDAOAB-CQSZACIVSA-N 302.378 1.535 0 1 DDAF N=C(N)N1[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 137299208 KPMQSOLTZZLZPX-NFAWXSAZSA-N 317.389 1.195 0 1 DDAF COC(=O)N1CCC[C@]12CCN(c1ncnc3[nH]ccc13)C2 143759474 MIWQQTLDUOUNKI-OAHLLOKOSA-N 301.350 1.769 0 1 DDAF Nc1ccc(C(=O)O)cc1NC(=O)[C@@H](N)Cc1ccc(O)cc1 299861134 KNGJUWNLZZBXNG-ZDUSSCGKSA-N 315.329 1.181 0 1 DDAF N=c1[nH]c2nc(-c3cccc(NC(N)=O)c3)nc-2c(Cl)[nH]1 587242060 MGWSCNSUQKQZAO-UHFFFAOYSA-N 303.713 1.528 0 1 DDAF CC(C)(C)c1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2n1 586929392 FPINFSOKJABHST-UHFFFAOYSA-N 319.390 1.898 0 1 DDAF Cn1nc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c(F)c1O 587155581 OYHQOUBPHLDQDK-UHFFFAOYSA-N 301.281 1.693 0 1 DDAF COC(=O)[C@H]1COC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587455495 NRZARTKMWODFON-UVWXRNBGSA-N 304.298 1.001 0 1 DDAF COC(=O)c1cc(-c2ccc3c(O)nc(O)nc3n2)cn1C 587554681 NCUTVOPXTFTWHL-UHFFFAOYSA-N 300.274 1.228 0 1 DDAF O=C1CSC[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)N1 587042270 CCVYDLQZOQRXMD-RXMQYKEDSA-N 303.269 1.227 0 1 DDAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(O)cc2[nH]1 586940225 XOAOCNUWEGVPFG-MRVPVSSYSA-N 321.362 1.042 0 1 DDAF Cc1cnc2[nH]c(CS(=O)(=O)Cc3ccnn3C)nc2c1 586923803 WFTPFXFJFMGOBO-UHFFFAOYSA-N 305.363 1.115 0 1 DDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2cccc(CO)n2)N1 962900585 RQPISELCWDUQCJ-GJZGRUSLSA-N 302.305 1.401 0 1 DDAF CCOC(=O)C[C@@H]1Oc2ccc(C(=O)OCC)cc2NC1=O 35086620 BMZLJXUJAWRGAL-LBPRGKRZSA-N 307.302 1.516 0 1 DDAF CC1(C)N=C(N)N=C(N)N1c1cccc([C@H](O)c2ccccc2)c1 13740719 UFLGFZJGNWQDJQ-OAHLLOKOSA-N 323.400 1.954 0 1 DDAF C[C@@H]1CCCC[C@@H]1NC(=O)c1c(O)n2ccccc2nc1=O 16689975 USTBAVISBMETAE-MNOVXSKESA-N 301.346 1.709 0 3 DDAF CC(C)S(=O)(=O)c1ccc(Cl)cc1-c1[nH]c(=O)[nH]c1O 169712844 FAPGKBXCNJMNBF-UHFFFAOYSA-N 316.766 1.911 0 1 DDAF C[C@H](O)CC[C@H](O)C=CC(=O)O[C@@H](C)CC[C@@H]1CCC(=O)O1 2356375805 HSLXLDSMIZABMH-XDQVBPFNSA-N 314.378 1.482 0 1 DDAF COc1c(O)cc(O)c2c1O[C@H](c1ccccc1)[C@H](O)C2=O 2356415967 CVICOXSKVBRPGG-ZIAGYGMSSA-N 302.282 1.784 0 1 DDAF COc1ccccc1OC[C@@H]1SCCN1C(=O)CNC(C)=O 27563881 ZNHJLZIUDNWWLM-HNNXBMFYSA-N 324.402 1.112 0 1 DDAF CC(C)NC[C@H](O)COc1ccc(CCn2ccnc2)cc1 27559478 XPHCNNFXWHNFKG-INIZCTEOSA-N 303.406 1.864 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnnc3)cc21 26249856 ZZBHLTXAECAUBP-UHFFFAOYSA-N 302.265 1.439 0 1 DDAF CNC(=O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O 117533793 FLEKXPKWSFKURA-UHFFFAOYSA-N 319.748 1.583 0 1 DDAF CC(=O)N[C@@H](CO)CC(=O)c1ccc2c(c1N)C=CC(C)(C)O2 2356609684 JWWKBOBMBFAOAR-LLVKDONJSA-N 318.373 1.523 0 1 DDAF CC=CC1=CN2C(=O)c3cc(OC)c(O)cc3N[C@H](O)[C@@H]2C1 2356827662 INZILOLDAGSVRR-SWLSCSKDSA-N 302.330 1.819 0 1 DDAF Cc1cc(O)cc2c1C(=O)C[C@@](O)(Cc1cc(O)cc(=O)o1)O2 13369217 PCNFFWATXFRKOF-MRXNPFEDSA-N 318.281 1.256 0 1 DDAF biogenic,in-vitro CCCNC(=O)c1nnc2n1CCN(C(=O)c1ccccc1)C2 74376063 FYOIUSOVGMDZJQ-UHFFFAOYSA-N 313.361 1.074 0 3 DDAF Cc1cc(O)c2c(c1-c1cc(=O)cc(O)o1)C[C@@H](O)CC2=O 14611483 SQMZXYVVQDCFMJ-MRVPVSSYSA-N 302.282 1.516 0 1 DDAF biogenic O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 222334032 SBWQMIAVJWVRKE-AIEDFZFUSA-N 311.337 1.489 0 1 DDAF COC(=O)c1cc2nc(-c3cnc(N(C)C)nc3C)[nH]c2cn1 587194964 POLZLKRIIIDNSY-UHFFFAOYSA-N 312.333 1.576 0 1 DDAF CC(=O)N[C@@H](Cc1nc2cnnc(O)c2[nH]1)c1ccc(C)cc1 587216571 FXSBOHJDAGMGKG-LBPRGKRZSA-N 311.345 1.787 0 1 DDAF COc1cc(OC)cc(-c2cc3cnc(N)nc3n(C)c2=O)c1 13779514 HUTNEDYZVCYOIK-UHFFFAOYSA-N 312.329 1.595 0 1 DDAF O=C(NC[C@@H]1OC[C@H](NC2CCCC2)[C@@H]1O)c1ccccc1 2356302406 URYDPJQNQWRJML-JYJNAYRXSA-N 304.390 1.077 0 1 DDAF COC(=O)c1cc(OC)c(O)c2oc(C[C@@H](C)O)cc(=O)c12 2356323865 FOHOTYGWIQNHKY-SSDOTTSWSA-N 308.286 1.217 0 1 DDAF COc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1 28640219 IYDZNFKSBRYLGE-JSGCOSHPSA-N 307.419 1.371 0 1 DDAF Cc1ccc(CNC(=O)c2cnc(N3CCOCC3)nc2C)o1 21035416 GKCIUFLDGHCQDC-UHFFFAOYSA-N 316.361 1.453 0 1 DDAF CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@]3(C)[C@H](O)CC[C@H](C)[C@@H]13)OC(=O)[C@@H]2C 2356678892 XCGUUTKVFNKJGP-QWKVCSLESA-N 310.390 1.913 0 1 DDAF CC(C)CC(=O)NC[C@@H]1CC[C@@H](NC(=O)CC(C)C)[C@H](O)O1 2356793517 HIIWEHZRIHKXLI-WOSRLPQWSA-N 314.426 1.177 0 1 DDAF CN1C[C@@H]2CC3=C[C@H](C(=O)CC3)[C@@H]3C=C(CCC3=O)C[C@@H]1CN2 22944672 IKEHAWAEPHQJSM-YVSFHVDLSA-N 314.429 1.863 0 1 DDAF in-vitro CNCCCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O 40424059 FMLZVNNWUXXOOH-UHFFFAOYSA-N 323.352 1.993 0 1 DDAF C[C@@H]1CCCN1c1ccc2c(c1)O[C@H]1CCN(C1)S2(=O)=O 96019218 BTVYEULGULZURB-YPMHNXCESA-N 308.403 1.831 0 3 DDAF CN1C[C@@H](C(=O)N(C)[C@H]2CCCC[C@@H]2N2CCCC2)CC1=O 621431539 NNDQLSBNPSONGU-KKUMJFAQSA-N 307.438 1.330 0 1 DDAF Cc1nc(N(C)C)ncc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587195408 UJQCMXLHEKGONG-UHFFFAOYSA-N 321.348 1.370 0 1 DDAF C[C@H](F)[C@H](N)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587122792 GSAAIHMCONAPDT-WPRPVWTQSA-N 316.340 1.980 0 1 DDAF CCOC(=O)Cc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587777838 ZZWNVGDJYGQAIC-UHFFFAOYSA-N 314.345 1.424 0 1 DDAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@]2(CCNc3ncccc32)N1 962911911 ZZZXOCRKICRXOK-YOEHRIQHSA-N 313.332 1.879 0 1 DDAF COc1ccc2c3nn(-c4ccc(O)nc4)c(=O)c-3c[nH]c2c1 1772606595 SALIWRWRNQGGKN-UHFFFAOYSA-N 308.297 1.928 0 1 DDAF CN1CCN(c2nc(N)nc(-c3cc(F)c(F)c(F)c3)n2)CC1 169349149 ZVTDXJRLYVHFLH-UHFFFAOYSA-N 324.310 1.290 0 1 DDAF Cn1ccnc1CN1CCN2C(=O)N(C3CCCCC3)C[C@@H]2C1 2356309480 JYNHAZZQBUTQFM-HNNXBMFYSA-N 317.437 1.675 0 1 DDAF O=C(C[C@]1(O)C(=O)Nc2ccc(O)cc21)c1ccc(F)cc1 103256321 GJRQOPHRCJVMOA-MRXNPFEDSA-N 301.273 1.944 0 1 DDAF C[C@@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CCc1cc(CO)c(O)cc12 27105005 OVWWJPDVMIKQJH-OWSLCNJRSA-N 306.402 1.858 0 1 DDAF Cc1nnc2n1-c1ccc(Cl)cc1CN=C2N1CCOCC1 27989253 AIVBODZDOGUCSS-UHFFFAOYSA-N 317.780 1.822 0 1 DDAF COc1cc2[nH]nnc2cc1C(=O)N[C@H]1CCCCN(C)C1 26148421 OPCBDYLUTIMMDL-JTQLQIEISA-N 303.366 1.181 0 1 DDAF CC(=O)N[C@@H](CSC(=O)Nc1ccccc1F)C(=O)O 66251699 VYAAEFSXUYJSLJ-JTQLQIEISA-N 300.311 1.680 0 1 DDAF CCS(=O)(=O)c1ccc(Cl)cc1[C@@H]1NC(=O)NC1=O 28225676 XDSNFPBIBSWEFN-VIFPVBQESA-N 302.739 1.014 0 1 DDAF CN1CCC[C@@H]1c1nc(C2=C[C](N3CCOCC3)NC=C2)no1 2356867996 GWOLFOBVDOHPIY-CYBMUJFWSA-N 316.385 1.158 0 1 DDAF N#Cc1c(-c2cccc(Cl)c2)c2c(=O)[nH]c(=O)[nH]c2[nH]c1=O 139283647 OLAIUOJBVWWLOO-UHFFFAOYSA-N 314.688 1.097 0 1 DDAF CC[C@H](C)[C@@H](O)C(=O)O[C@H](/C=C/C=C\C=C\C(=O)O)[C@]1(C)CO1 238753201 PXZGUAVTZUPRMI-ISMITLSESA-N 324.373 1.847 0 1 DDAF COC(=O)CC[C@H](N)c1nc2ccc(Br)nc2[nH]1 587258587 ONMPEUHBNSUMFO-LURJTMIESA-N 313.155 1.673 0 1 DDAF COC(=O)CC[C@H](N)c1nc2ccc(C(=O)N(C)C)cc2[nH]1 587259361 KBMOQEOPPONVMB-JTQLQIEISA-N 304.350 1.218 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CCN[C@H](C(=O)O)C1)[C@@H](C2)C3=O 587442493 YGIAYYQBRKRHKF-MMPTUQATSA-N 303.314 1.018 0 1 DDAF CC(=O)Nc1ccc(S(=O)(=O)[N@@]2[C@@H]3CC=CN(C)[C@@H]32)cc1 1857539008 NBCQUNUZQVYBBQ-CPUCHLNUSA-N 307.375 1.193 0 1 DDAF CO[C@@H]1c2c(O)cc(C)c(O)c2C(=O)[C@@H]2C[C@H](O)C[C@@H](O)[C@H]12 2356335071 SLTQXDDQAOXVOE-UTPRNHOLSA-N 308.330 1.038 0 1 DDAF CCCCOC(=O)[C@H]1C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@@]12O 4023913 YEHLRJRSMNPEDT-XOKHGSTOSA-N 317.341 1.193 0 1 DDAF COCC(=O)N1CCC2(CCN(Cc3ccncc3)CC2)CC1 4237950 KKDBAMNJYYWTNL-UHFFFAOYSA-N 317.433 1.933 0 1 DDAF CC(C)c1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NC2CCC2)n1 2356414141 POCNCXDTSVABIS-YLFCFFPRSA-N 319.449 1.643 0 1 DDAF CC(C)CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@H]1O 2356296562 MNCOBECJQKBFIZ-NRKLIOEPSA-N 317.389 1.308 0 1 DDAF CC(=O)N1CCC[C@@]12c1ccccc1-c1[nH]c(=O)c3nccn3c12 26738769 KTCCOYWLAGUOJE-SFHVURJKSA-N 320.352 1.889 0 1 DDAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2O)C[C@H]2CC[C@@H]1N2C 26400620 PEISRHQJLATJPJ-UEEZHKSASA-N 319.357 1.573 0 1 DDAF CN(c1nc(NCCO)nc2c1ncn2C)C1CCCCC1 27330931 GVILOCGBMDOVDD-UHFFFAOYSA-N 304.398 1.536 0 1 DDAF COc1cc(OC)c(C(=O)OC2CCN(C)CC2)c(OC)c1 29326045 MPGZULZVLYEMBU-UHFFFAOYSA-N 309.362 1.963 0 1 DDAF N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]12 8296717 OZMRLDQHNZYMJO-FZMZJTMJSA-N 313.382 1.909 0 1 DDAF biogenic CCOCn1c(Cc2ccccc2)c(N(C)C)c(=O)[nH]c1=O 84671446 VQMBQEBBNCRMDO-UHFFFAOYSA-N 303.362 1.187 0 1 DDAF OCCO[C@H]1C[C@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21 84602910 RCXBHMAWDMJIAT-ZNSHCXBVSA-N 308.769 1.828 0 1 DDAF Cc1ncsc1CCn1nnc2c(N)nc(C3CC3)nc21 84910613 GILBJDNDXYRETN-UHFFFAOYSA-N 301.379 1.689 0 1 DDAF COCCN1CC[C@]2(CN(Cc3cccnc3)C[C@@H]2C)C1=O 299843213 OJWWUHWUHFAHKI-WMLDXEAASA-N 303.406 1.398 0 1 DDAF C[C@H](F)[C@H](N)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587125682 UENPZEMGWQMCEK-CPCISQLKSA-N 300.359 1.171 0 1 DDAF C[C@H](CCc1nc2cc3c(cc2[nH]1)OCC(=O)N3)CC(=O)O 587963424 VYTQXGFZYBEOKP-MRVPVSSYSA-N 303.318 1.937 0 1 DDAF O=C(O)CNCCNCc1nc2ccc(C(F)(F)F)cc2[nH]1 587229320 VKQVJIRCEZCWKO-UHFFFAOYSA-N 316.283 1.346 0 1 DDAF COC(=O)[C@H]1C[C@]2(CCN1C)NCCc1c2sc(C)c1C 963009159 KKTGWHBXYJBAHB-CJNGLKHVSA-N 308.447 1.973 0 1 DDAF O[C@@H]1[C@H](O)C[C@]23CCCN2CCc2cc4c(cc2[C@@H]13)OCO4 13384966 OWAMFRTVMGAVTD-ZFVVBOAOSA-N 303.358 1.015 0 1 DDAF biogenic O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@@H]3CN1 169711846 XYEIPZFSMVUKKD-YQVWRLOYSA-N 312.413 1.807 0 1 DDAF COC(=O)[C@@H]1CC[C@@H]2CC3(CC[C@]24CC(=O)O[C@H]14)OCCO3 205702891 GMRDXZHLGMEKAP-CVMIBZJCSA-N 310.346 1.415 0 3 DDAF CC[C@H](Sc1ncccc1C(=O)O)C(=O)N1CCOCC1 217968 WHBKBVWDCXFYSA-NSHDSACASA-N 310.375 1.509 0 3 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O)C1CCCC1 2356418717 TYGRYYOCZCPLIN-PMPSAXMXSA-N 310.438 1.343 0 1 DDAF CC(C)CCN1CC2(C1)CN(C(=O)C(C)C)C[C@H]1COCCN12 2356288435 DIMGMMWZIHYFEJ-INIZCTEOSA-N 323.481 1.286 0 1 DDAF CC(=O)O[C@H]1CC[C@H]2N[C@H]1C[C@@H]2S(=O)(=O)c1ccccc1 103018966 KOARYNWLUMXWBM-QPSCCSFWSA-N 309.387 1.285 0 1 DDAF CS(=O)(=O)Oc1cccc(S(=O)(=O)C2CCCCC2)n1 103179381 GKOABIHKYRBTIQ-UHFFFAOYSA-N 319.404 1.526 0 1 DDAF COCCn1c(=O)cc(NCCCCc2ccccc2)[nH]c1=O 26578023 ZJXPKRINZLTIAQ-UHFFFAOYSA-N 317.389 1.618 0 1 DDAF CC=C1C[C@H](C)[C@](C)(O)C(=O)OC2=CCN3CC[C@H](OC1=O)[C@@H]23 2356622929 OZPMZVHQAUHYCP-WKTARRMCSA-N 321.373 1.150 0 1 DDAF CC(=O)O[C@@H]1C[C@H](C(C)=O)[C@]2(O)C[C@H](C(C)(C)O)CC[C@]12C 2356627367 GOFCCONANOBARS-XPLWTBFPSA-N 312.406 1.835 0 1 DDAF CC(=O)O[C@H]1CCC2=C[C@@H](OC2=O)C2=C(C)C(=O)O[C@@H]2C=C1C 2356735424 XGHPJBOWUBBJFF-BFHYXJOUSA-N 318.325 1.752 0 1 DDAF COc1cc(O)c2c(=O)cc(C3(O)CCC(O)CC3)oc2c1 14680809 IBXBPULMGGORCL-UHFFFAOYSA-N 306.314 1.630 0 1 DDAF biogenic O=C(O)c1nn(-c2ccc(F)cc2)c(=O)c2c1CSC2=O 84711259 OGZURRWZJJFHNH-UHFFFAOYSA-N 306.274 1.457 0 1 DDAF Cc1cc(O)c2c(c1-c1cc(O)cc(=O)o1)C[C@@H](O)CC2=O 199183653 SUJOIPVTNUVDCB-MRVPVSSYSA-N 302.282 1.516 0 1 DDAF NCCO[C@H]1C[C@@H](O)C12CCN(C1Cc3ccccc3C1)CC2 91381299 GLIQDIUQYZKMQW-MSOLQXFVSA-N 316.445 1.345 0 1 DDAF CCNC(=O)CCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587230464 KSGKZVAZKJZKBQ-UHFFFAOYSA-N 301.325 1.956 0 1 DDAF OC[C@H](O)[C@H](O)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586889797 LNKIFXLRDPLSJJ-IUCAKERBSA-N 310.659 1.622 0 1 DDAF COc1cc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2cc1OC 587255195 ICJUOJUNAGWCNZ-UHFFFAOYSA-N 303.318 1.585 0 1 DDAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(CC=COC2=O)N1 963238348 YNPUBGVALXTPAN-WMLDXEAASA-N 310.309 1.490 0 1 DDAF CCc1cc(Nc2cc(=O)n(CCCCN)c(=O)[nH]2)ccc1C 13522412 RNGSTEKQZBGHDK-UHFFFAOYSA-N 316.405 1.890 0 1 DDAF CCCN(CCNC(C)=O)[C@@H]1COc2cccc(OC)c2C1 13737099 WLDXPKVWTUVBFJ-AWEZNQCLSA-N 306.406 1.847 0 1 DDAF COc1nc(CO)ncc1-c1cc2nc(N)nc(N)c2cc1C 169706540 NFUZPVBLDCGSHI-UHFFFAOYSA-N 312.333 1.061 0 1 DDAF CC(=O)[C@@]1(C(=O)NC2CCCC2)CC(c2ccccn2)=NO1 203474287 OBMKDVDBERUFBU-MRXNPFEDSA-N 301.346 1.593 0 3 DDAF NC(=O)c1sc(N2CCOCC2)cc1OC[C@@H]1CCCO1 1857761372 IJMVGXFFOVFZKS-JTQLQIEISA-N 312.391 1.241 0 1 DDAF C[C@@]1(C(=O)N[C@H]2CCCCNC2=O)CON=C1c1ccccc1 767825 KAZBYFFUJTXUGI-SUMWQHHRSA-N 315.373 1.212 0 1 DDAF N[C@H]1c2c(Br)sc(N3CCCC3)c2C(=O)[C@@H]1O 1638258 FOGCFXHYJJVBGK-IONNQARKSA-N 317.208 1.668 0 1 DDAF CC(C)NC[C@H](O)COc1ccc(OCn2nccn2)cc1 27556089 LAOGWQQERWIAOH-ZDUSSCGKSA-N 306.366 1.052 0 1 DDAF Cc1cc2[nH]c(=O)c(=O)n(CC(=O)Nc3ccccc3)c2cc1C 26669213 LPAWLNUXSODZKO-UHFFFAOYSA-N 323.352 1.945 0 1 DDAF CCOC(=O)N1CCN(C[C@@H](O)c2ccc3c(c2)CCN3)CC1 20287240 NCGUVACNIZXODT-MRXNPFEDSA-N 319.405 1.462 0 3 DDAF N[C@@H](CCCCCS(=O)(=O)c1ccccc1O)C(=O)O 26022924 ZTFFDATUZMZEEG-JTQLQIEISA-N 301.364 1.138 0 1 DDAF CC1=C2C[C@@]34C[C@@](C)(O[C@@]3(O)[C@@]3(O)CO[C@@H](C3)C4=O)[C@@H]2CC1 2356476763 JSHVBRIPINRJRD-HSWKJAPRSA-N 306.358 1.073 0 1 DDAF COc1cc2c(cc1O)[C]1C=c3ccc(O)c(OC)c3=CN1CC2 2356864867 WYPCUXWNHIMXKX-UHFFFAOYSA-N 324.356 1.085 0 1 DDAF Cc1c(C(=O)c2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] 71329757 RALRPYNIKWPWHZ-UHFFFAOYSA-N 316.263 1.924 0 1 DDAF Cc1ccn2cc(Cn3nnc4c(N)nc(C5CC5)nc43)nc2c1 84544563 ZXAIMPMKQNLKIV-UHFFFAOYSA-N 320.360 1.685 0 1 DDAF CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]ncc3c2)nn1 49089201 YFKOVEAYCFZGHJ-KBPBESRZSA-N 306.373 1.913 0 1 DDAF CCSCCNc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C 82203257 XHSZOGJGSUVMTE-CYBMUJFWSA-N 323.466 1.665 0 1 DDAF COc1cc(O)cc2c1C(=O)O[C@H](C[C@H]1CC[C@H](O)[C@H](C)O1)C2 96086041 WGJKMUHOVVKNEQ-VZLIPTOUSA-N 322.357 1.801 0 1 DDAF in-vitro CN1[C@H]2CC[C@H]1[C@@H](C(=O)NCO)[C@H](c1ccc(Cl)cc1)C2 253690423 MNGVDWYOFWLFNF-AJNGGQMLSA-N 308.809 1.972 0 1 DDAF O=C1CC[C@H](C(=O)N2CC(=O)N3CCc4ccccc4[C@H]3C2)C1 299820457 GWONZMNQWXWGIM-XJKSGUPXSA-N 312.369 1.324 0 1 DDAF Oc1nc(O)c2ccc(-c3ncc(Br)cn3)nc2n1 587365966 JDDHTRWXKGVBCY-UHFFFAOYSA-N 320.106 1.656 0 1 DDAF Cn1nc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c(F)c1O 587155836 UADDOXKVQYRVHE-UHFFFAOYSA-N 303.253 1.139 0 1 DDAF CC(C)NC(=O)[C@H](CCn1ccnc1)NC(=O)c1ccco1 1772606660 XNRIHZORQGDNDS-LBPRGKRZSA-N 304.350 1.189 0 1 DDAF Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C=c2ccccc2=N1 13118836 KBKCZYHTRKVJMG-QINSGFPZSA-N 301.349 1.929 0 3 DDAF COC(=O)[C@H]1Cc2cc(O)c(OC)c(Br)c2CN1 13379832 OAYVVDQWZFAYNG-MRVPVSSYSA-N 316.151 1.351 0 1 DDAF biogenic CO[C@@H]1C[C@]23C(=C[C@@H]1O)CCN2CCc1cc2c(cc13)OCO2 15204080 ZIAIDGYDHGYWBH-BMGDILEWSA-N 315.369 1.578 0 1 DDAF endogenous,in-man CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCc1cc2c(cc13)OCO2 15204083 ZIAIDGYDHGYWBH-QGTPRVQTSA-N 315.369 1.578 0 1 DDAF endogenous,in-man COC(=O)[C@H](Cn1ccn(C)c1=S)NC(=O)OC(C)(C)C 169347265 ODWLQHFBKWLCOT-VIFPVBQESA-N 315.395 1.622 0 1 DDAF C[C@@H]1COCCN1c1ncnc2sc(-c3cc[nH]n3)nc12 1857591285 ODBIQRURBNVYGH-MRVPVSSYSA-N 302.363 1.702 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)NCc1ccccc1 224740 BQNRVAYWAKBZJZ-UPUJQMMVSA-N 310.353 1.110 0 1 DDAF CCN(CC)C(=O)[C@@H]1CCC[C@H](NCC2CC2)CN(C)C(=O)C1 2356300900 ZMQRVGXVGVQIJT-CVEARBPZSA-N 323.481 1.872 0 1 DDAF CCOC(=O)[C@H]1C(=O)N[C@]2(C)C[C@@H]1c1cc(OC)ccc1O2 100521342 RCYWWPFQDPVVOX-KFNAQCHYSA-N 305.330 1.587 0 1 DDAF CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCCNC(N)=O)C(=O)O 26022156 DKOUQQHAVRXGOO-PAKSIRSJSA-N 311.382 1.346 0 1 DDAF C[C@]1(CO)C(=O)CC[C@@]2(C)[C@@H]3CC4[C@@H]5C(=O)C3(CC[C@H]12)C(=O)[C@H]45 2356624140 SHQZTNXEGTUODX-VLWYGHBJSA-N 316.397 1.785 0 1 DDAF CCCn1ccnc1CN1CCC[C@@](O)(CN2CCCC2)C1 77354375 LJFORTUBULBLFZ-QGZVFWFLSA-N 306.454 1.716 0 1 DDAF COc1ccc2c(c1)OC[C@H]1Oc3cc(O)ccc3C(=O)[C@]21O 15258050 CLKLDTHVJNABQP-WBVHZDCISA-N 314.293 1.625 0 1 DDAF biogenic O=C1[C@H]2CCCN2C(=O)N1CCCCNCc1ccccc1 73199416 CVDJZKCTDJJSJG-OAHLLOKOSA-N 301.390 1.983 0 1 DDAF CC(=O)N1C(=O)[C@](Cc2ccccc2)(NC=O)c2ccccc21 1911579486 GEAPHEYPXRGFMP-GOSISDBHSA-N 308.337 1.764 0 1 DDAF COC(=O)C1=C(C(=O)OC)[C@@]23C[C@H]4CC[C@@]2(C(=O)[C@@H]1O3)C4(C)C 195424241 NEDQAWRPFLOHDN-MBELOCRLSA-N 320.341 1.176 0 1 DDAF OC[C@@H]1[C@H]2c3ccccc3O[C@]1(CO)N=C1SCCCN12 95784806 HXYSEYKRFCMBNS-KYOSRNDESA-N 306.387 1.226 0 1 DDAF O=C1CNC[C@H]2[C@@H](c3ccc(C4=CCCCC4)cc3)[C@H](CO)N12 95797355 MYPHLQNYTHZFLP-JENIJYKNSA-N 312.413 1.903 0 1 DDAF COc1cc2c(cc1OC[C@H](O)CNC(C)C)CO[C@@H](C)C2=O 96908396 BKUMAHXJWHPFFA-WCQYABFASA-N 323.389 1.534 0 1 DDAF CCc1ccc(CN2C[C@@H](OCC(=O)N(C)C)[C@H]3COC[C@H]32)o1 299842679 INXKWJOOHCQLQU-ARFHVFGLSA-N 322.405 1.146 0 1 DDAF CC(C)(NC(=O)[C@@H]1[C@H]2CNC[C@H]21)c1noc2c(F)cccc12 299866510 WAEYURGKDVTCPM-IAZYJMLFSA-N 303.337 1.784 0 1 DDAF Cc1oc2c(c1C(=O)O)-c1nc3nc(O)nc(O)c3cc1CC2 587561278 PAFDJHIAWXQDFT-UHFFFAOYSA-N 313.269 1.801 0 1 DDAF N[C@]1(c2nc3c(O)nc(S)nc3[nH]2)C[C@H]1c1ccccc1F 587153991 IKBITIBIRCRVPV-JKYUHCHBSA-N 317.349 1.828 0 1 DDAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)cc21 5848185 OLUJOVJKIYSLOA-VIFPVBQESA-N 319.336 1.396 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CC[C@@H]1C2 13589964 DTTGUKXBOVDIES-RNCFNFMXSA-N 309.797 1.755 0 1 DDAF in-man CC[C@H]1C(=O)OC[C@@H]1Cc1c[n+](CCCOC(C)=O)cn1C 169339236 QNUBDUQQJAYKBR-DZGCQCFKSA-N 309.386 1.008 0 1 DDAF CC1CCN(CCNC(=O)Cn2c(=O)oc3ccccc32)CC1 4716644 SHXVPBBHKPLDJD-UHFFFAOYSA-N 317.389 1.443 0 1 DDAF C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](C(=CC=C[C@H](O)CO)CO)C[C@@H](O)[C@@]21C 2356777329 SIBVBPJSURNFAO-UXKYPXQFSA-N 322.445 1.494 0 1 DDAF COc1cc2c(cc1O)CCN1CCC3=C[C@H](O)[C@H](OC)C[C@@]321 15204008 HPQCIRWCBBADDQ-CGTJXYLNSA-N 317.385 1.564 0 1 DDAF biogenic O=C(N[C@H]1CCNC1)c1ccnc2[nH]c(-c3cccs3)nc12 144991692 ICMKPMDIXDPAJY-VIFPVBQESA-N 313.386 1.778 0 1 DDAF Cc1cc2ncc(-c3ccc4c(O)nc(O)nc4n3)c(C)n2n1 587555594 QCEPRDLRFIIDFR-UHFFFAOYSA-N 308.301 1.763 0 1 DDAF CN(C)S(=O)(=O)c1ccc2nc([C@H]3CC[C@@H](N)C3)[nH]c2c1 587246546 HGCAKFVNWVJNTI-VHSXEESVSA-N 308.407 1.408 0 1 DDAF COC(=O)Nc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1 587243521 NOOYKLDOXKALMD-UHFFFAOYSA-N 301.262 1.609 0 1 DDAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CO 587867720 NIGNNCSFOJHHFT-UHFFFAOYSA-N 301.224 1.605 0 1 DDAF COC(=O)c1cccc([C@@H]2NCCc3nc4ccccn4c32)n1 962987137 URWVZUCEANYKAS-HNNXBMFYSA-N 308.341 1.751 0 1 DDAF CC(=O)O[C@H]1C=C[C@@]2(CO1)NCCc1c(C(=O)O)cccc12 963130981 LYLGWMJNINWCLU-HOCLYGCPSA-N 303.314 1.201 0 1 DDAF Cn1cncc1-c1ncnc2c1cnn2CCN1CCCCC1 207192851 GIDUWCRLGRPOJZ-UHFFFAOYSA-N 311.393 1.713 0 1 DDAF O=C1NCCN(CC2CCCCC2)[C@H]1CC(=O)N1CCCCO1 12205927 MAHDXGGIJQOCTC-HNNXBMFYSA-N 323.437 1.311 0 1 DDAF CCOCn1c(C)c(CN(C)c2ccccc2)c(=O)[nH]c1=O 28866800 LWTUFYAJWOIGCY-UHFFFAOYSA-N 303.362 1.475 0 1 DDAF CCCC(=O)N1CCC[C@@]1(C)C(=O)NCCc1ccccn1 61898561 UJJAVOLVGJZDGJ-KRWDZBQOSA-N 303.406 1.922 0 3 DDAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)n1ccccc1=O 28758256 RSIAKPQCMHRGJD-CYBMUJFWSA-N 300.314 1.190 0 1 DDAF CCCCCC[C@H](O)[C@@H]1CC=C[C@@H](O)[C@H](O)CCC(=O)O1 2356517357 HHNHCHFCIRNIDA-KBXIAJHMSA-N 300.395 1.691 0 1 DDAF COCCNc1ncc(C(=O)NCC2CC2)c(-c2ccco2)n1 82216519 LQDKLJVORXCZNO-UHFFFAOYSA-N 316.361 1.935 0 1 DDAF CC(=O)NC[C@@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O 43060063 HMVWWOIJMGSMLE-SECBINFHSA-N 319.144 1.313 0 1 DDAF O=C(NC1CCCC1)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)N1CCOCC1 195345714 ONHUITOWOIOJSB-XOUADPBQSA-N 318.417 1.342 0 1 DDAF CCCn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)C[C@H](C(C)C)N2 82206735 KGQKKDYTODWJPF-LLVKDONJSA-N 320.393 1.219 0 1 DDAF CC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)CC1CC1 95894503 UKUOOPJHBIFQIE-NUJGCVRESA-N 314.385 1.509 0 1 DDAF CC(=O)O[C@H]1C[C@@]2(C)O[C@]23CC=C(C)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@H]12 523041924 WUGGXEXHJHOVLQ-XZGWJQPNSA-N 306.358 1.993 0 1 DDAF biogenic Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3nc(N)ncc31)O2 587392344 YBUKDNFXDFKNQU-KRWDZBQOSA-N 310.357 2.146 0 1 DDAF COc1cncc(N)c1-c1nc2cc3c(cc2[nH]1)NC(=O)CO3 587253991 JOEANBJIZKQEAW-UHFFFAOYSA-N 311.301 1.547 0 1 DDAF COc1ccc([C@H](CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1 13757393 HYAWNYVAQOMCFV-HNNXBMFYSA-N 324.336 1.908 0 1 DDAF N[P@@](=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1 1857594670 JYQGMEIZPFBRJR-IBGZPJMESA-N 312.287 1.190 0 1 DDAF NC(=O)c1ccc(CCCCCC(=O)N2CCOC2=O)cc1 1857646404 QHCJIIZMFCXPAO-UHFFFAOYSA-N 304.346 1.867 0 1 DDAF COc1cccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c1 3814932 VUOWLRUPFRBDGR-UHFFFAOYSA-N 310.361 1.834 0 1 DDAF CC(=O)O[C@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]12 100780121 ACKIMLHJQRKFGM-KKARWESWSA-N 308.374 1.833 0 1 DDAF endogenous,in-man Cc1cc(Nc2cc([C@@H](C)O)cc([C@@H](C)O)c2)nc(N)[n+]1C 26836117 QNQYVCHCPNDLAT-GHMZBOCLSA-O 303.386 1.647 0 1 DDAF C[C@@H]1CCC[C@@H](C)N1CCCCNC(=O)CN1CCCC1=O 27749629 OYNXPTKYXWJHTO-HUUCEWRRSA-N 309.454 1.768 0 1 DDAF Cn1c(-c2cccnc2)nn([C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c1=S 100247527 ZDLZDVQVPSPYEQ-SUZMYJTESA-N 318.358 1.268 0 1 DDAF COc1ccc(C(=O)N2CC[C@@]2(C)C(=O)NC(C)C)c(OC)c1 61895817 ABWCKCQPHCPLEQ-KRWDZBQOSA-N 320.389 1.833 0 3 DDAF CC(=O)O[C@H]1CCC(=O)O[C@H](COC(=O)c2ccccc2)C1 2356725063 HVPVDUKVXCSXEA-KBPBESRZSA-N 306.314 1.871 0 1 DDAF COc1cc([C@@H](CO)[C@@H](O)c2ccc(O)c(OC)c2)ccc1O 13378086 DFUOJBWSSSODTR-PXAZEXFGSA-N 320.341 1.925 0 1 DDAF biogenic,in-vitro CN(C[C@@H]1CCOC1)C(C)(C)c1nc2c(C(N)=O)cccc2[nH]1 40933171 VTFZXCNGPJFHHA-NSHDSACASA-N 316.405 1.865 0 1 DDAF CC[C@H](C)[C@@H](N)C(=O)N1CC[C@H](OC(=O)c2ccccc2)C1 40499160 UVDIAQJYRUQNNE-AEGPPILISA-N 304.390 1.818 0 1 DDAF N[C@@H]1N=NC(Cc2nnn(C34CC5CC(CC(C5)C3)C4)n2)=N1 45365081 RJAOSLYQSWYNDJ-DYEFTCOQSA-N 300.370 1.248 0 1 DDAF CCCCCN1NN=N/C1=C1\N=c2cc(C)c(C)cc2=NC1=O 199202719 QLEYJDNQCPCRPD-CCEZHUSRSA-N 312.377 1.630 0 3 DDAF COc1cccc(CCN2[C@H]3[C@@H]4[C@H]5C[C@H]6[C@@H]7[C@@H]5[C@@H]3[C@@H]7[C@@]2(O)[C@H]64)c1 254133736 ZKOQRCXMSDAJIR-DLZZHKMPSA-N 309.409 1.998 0 1 DDAF CS(=O)(=O)/C=C/C1(n2cc(C3(N)CCCCC3)nn2)CC1 621431322 DWHRZSXOCMJOLM-MDZDMXLPSA-N 310.423 1.444 0 1 DDAF CC[C@H](C(=O)NCc1cccc(Cl)c1)N1C(=O)CCC1=O 299868534 RQSGZJKTWLTHSG-GFCCVEGCSA-N 308.765 1.884 0 1 DDAF O=C1NC(=S)N/C1=C1\C(=O)Nc2c(Br)cccc21 653919263 ILRCYCUKYODMBQ-VURMDHGXSA-N 324.159 1.117 0 1 DDAF CCOC(=O)C[C@@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587559259 HHDJKKXEPFAMRJ-MRVPVSSYSA-N 303.318 1.494 0 1 DDAF CCS(=O)(=O)c1cccc(Cc2nc3ncc[nH]c-3n2)c1 586922216 RQDPJNSZSRZDSI-UHFFFAOYSA-N 302.359 1.689 0 1 DDAF CCOC(=O)Cc1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1 586910533 QQLOZMBNZBRUTL-GFCCVEGCSA-N 304.346 1.626 0 1 DDAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Oc1ccccc1 169304197 ROUFGCVCZAEZFE-IFMAEWBWSA-N 323.348 1.645 0 1 DDAF CC[C@H](O)CNC(=O)[C@]1(C)CON=C1c1cccc(Cl)c1 772041 UDXZCURQHGELCY-SWLSCSKDSA-N 310.781 1.968 0 1 DDAF O=C(NCc1ccccc1)NCc1nc2ccccc2c(=O)[nH]1 103256202 PXRZYNHLBGJSBP-UHFFFAOYSA-N 308.341 1.923 0 1 DDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CC4)cc(Cl)nc32)C[C@@H]1O 26570483 AUJHFUGPDUUDRO-JBLDHEPKSA-N 324.768 1.300 0 1 DDAF Cn1ccc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)n1 73239878 BGACUNRYWOIUJH-UHFFFAOYSA-N 323.356 1.761 0 1 DDAF COc1cc2c(cc1OC)[C@]13C[C@@H](O)CCC1=CCN3C[C@H]2O 84153811 XAXXFCGTNRAEIH-PNPHSEOMSA-N 317.385 1.733 0 1 DDAF biogenic,in-vitro CCOC(=O)Cn1c(=O)cc(C)c2cc(OC(C)=O)ccc21 49803424 MKABMTVONMICCR-UHFFFAOYSA-N 303.314 1.798 0 1 DDAF O=C1NC(=O)[C@@H](C(=O)NCc2ccc(F)cc2)c2ccccc21 96914345 JAMOPDDNNAPQSV-CQSZACIVSA-N 312.300 1.496 0 1 DDAF Cc1cc2c3c(cnn3CCN([C@@H]3CN4CCC3CC4)C2=O)c1 149054118 RBNIAPFMQOKNBD-MRXNPFEDSA-N 310.401 1.895 0 1 DDAF COC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] 96911110 IRYTZFVHYJHGEZ-UHFFFAOYSA-N 324.161 1.190 0 1 DDAF CNS(=O)(=O)c1cc(-c2nc3c(F)cccc3[nH]2)n(C)c1 586947007 IAAZSLCWTLYWFW-UHFFFAOYSA-N 308.338 1.616 0 1 DDAF Cc1c(-c2nc3c(O)nc(N)nc3[nH]2)oc2c1[C@H](O)CCC2 586904392 UWYZGIIGZHJOPV-ZCFIWIBFSA-N 301.306 1.579 0 1 DDAF O=C(c1cn(CCCc2ccccc2)nn1)N1CC[C@@H](O)C1 12762874 QGUYULLYXXGWMV-CQSZACIVSA-N 300.362 1.118 0 1 DDAF COC(=O)c1cnn(-c2nc(O)c3c(n2)CC(C)(C)C3)c1C 1857618455 HRZMYDNKKIMZSJ-UHFFFAOYSA-N 302.334 1.588 0 1 DDAF COC(=O)[C@@](C)(O)C=Cc1cc2ccc(O)c(OC)c2oc1=O 2356469507 QMHAHKWRWQNBQI-INIZCTEOSA-N 320.297 1.444 0 1 DDAF C[C@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21 8581911 KLQFQJDEPBUNAK-SSDOTTSWSA-N 302.313 1.440 0 1 DDAF COCCNC(=O)Cn1ncc2c3cc(C)ccc3nc-2c1O 103536749 OCFZDFYFMGSKIY-UHFFFAOYSA-N 314.345 1.313 0 1 DDAF CN1c2nc(-c3ccc(Cl)cc3)cnc2C(N)=NS1(=O)=O 26982828 BQSYLKDMXORPCF-UHFFFAOYSA-N 323.765 1.197 0 1 DDAF CC[C@@H]1[C@@H]2[C@H](CCCN3C(=O)C=C[C@]23O)O[C@]12C=C(C)C(=O)O2 2356571687 ZFFQWIKFNFDZTH-ZMNIPVBYSA-N 319.357 1.108 0 1 DDAF CCn1c(=O)c2[nH]c(-c3ccco3)nc2n(CCCOC)c1=O 42892460 FKUNKKPKGGEJHK-UHFFFAOYSA-N 318.333 1.203 0 1 DDAF CCOP(=O)(OCC)c1cccc(N[C@@H](CO)C(=O)O)c1 40953241 RDSQWRVEQPSLOY-LBPRGKRZSA-N 317.278 1.435 0 1 DDAF CC(=O)OCC1=C2[C@@H](O)C/C(C)=C\CC[C@@]3(C)O[C@H]3[C@H]2OC1=O 238765453 FGQCDHZHRFEMTQ-LJBZCLAISA-N 322.357 1.420 0 1 DDAF O=C1N=NC(C(=O)NCCc2ccn(-c3ccc(F)cc3)n2)=N1 618012894 DUYPTTMVPRUGPS-UHFFFAOYSA-N 314.280 1.654 0 1 DDAF O=C(O)CNCCNCc1nc2cc(Cl)c(Cl)nc2[nH]1 587229496 YCVANGKESJPNRO-UHFFFAOYSA-N 318.164 1.029 0 1 DDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(N)nccc3[nH]2)c1 586935409 GPYZHPBVTZOHQK-UHFFFAOYSA-N 320.378 1.222 0 1 DDAF N[C@H](c1ccsc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587025163 FBQITCNZIGUTSY-LLVKDONJSA-N 309.372 1.919 0 1 DDAF O=C(/C=C\c1nc2c(O)nc(S)nc2[nH]1)Nc1ccccc1 587244315 NUOMUXIAAQWSKK-SREVYHEPSA-N 313.342 1.999 0 1 DDAF CNc1ncc(-c2ccnc(NCCCO)n2)c(CC2CC2)n1 1772611033 IHRULQONDDTIOW-UHFFFAOYSA-N 314.393 1.722 0 1 DDAF N=C(N)c1ccc(OCC(=O)NCCCCCCC(=O)O)cc1 13764997 WVZYLSLRDCTENJ-UHFFFAOYSA-N 321.377 1.501 0 1 DDAF Cc1cc(C)c(Cc2[nH]/c(=N\C(=O)[C@H](C)N)[nH]c2C)c(C)c1 14951945 HAPAZDKFFVFQSG-LBPRGKRZSA-N 300.406 1.942 0 1 DDAF OC[C@@H]1C[C@@H](F)[C@@H](n2cnc3c(Br)ncnc32)O1 17220126 MHMLXMMURQWKKT-ZTNVNUCQSA-N 317.118 1.207 0 1 DDAF Nc1nc(-n2c(O)c3c(c2O)CC=CC3)nn1-c1ccccc1 169687540 CJZAQVWHHITDTI-UHFFFAOYSA-N 309.329 1.706 0 1 DDAF Cc1cc(=O)oc2cc(NC(=O)CNC3CCNCC3)ccc12 1246393503 FWZSYNOPNTZEAT-UHFFFAOYSA-N 315.373 1.382 0 1 DDAF CNC[C@@H](C)CNCCCCCCCNC[C@H](C)CNC 13650043 URYNURIXLTWTKM-IAGOWNOFSA-N 300.535 1.827 0 1 DDAF NC(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21 427311 WEMKYLNJPJRJMR-UHFFFAOYSA-N 301.346 1.154 0 1 DDAF CC1(C)O[C@@H]2[C@H](O)C[C@@H](n3cnc4c(Cl)ncnc43)[C@H]2O1 2356325862 QZIMSKBOLKOXSR-KHUVANEUSA-N 310.741 1.306 0 1 DDAF COc1ccc(NC(=O)CN2C(=O)CS[C@H](C)C2=O)cc1 2711149 DUVMCXUWAGFIJI-SECBINFHSA-N 308.359 1.124 0 3 DDAF COc1ccc2c3c1O[C@@H]1[C@H](O)CC[C@@H]4[C@H](C2)N(C)CC[C@@]341 100218362 RBOXVHNMENFORY-YXCOWNBQSA-N 301.386 1.725 0 1 DDAF Cc1noc(C)c1C(=O)N[C@@H]1[C@H](c2ccccc2)C[C@@H](O)[C@@H]1O 2356467503 TUBLJNMQYJYSPT-XNISGKROSA-N 316.357 1.299 0 1 DDAF CSCC[C@H](CO)NC(=O)[C@H](C)N1Cc2ccccc2C1=O 2356761663 UEIYPBCKWIAUST-WCQYABFASA-N 322.430 1.261 0 1 DDAF CCN1[C]2C=C(N)C=CC2=c2ccc(N)cc2=C1c1ccccc1 2356836636 HZXSCJPGYKAURD-UHFFFAOYSA-N 314.412 1.856 0 1 DDAF C[C@@H](N)[C@H](O)c1c2c(c(Br)c3c1OCC3)OCC2 28821734 KVNVBZLTIQWYEK-KBUNVGBDSA-N 314.179 1.700 0 1 DDAF CC(=O)O[C@H]1C[C@@H](C)[C@@H]2COC(=O)[C@@]3(C)CC(C)(C)[C@H]1[C@]23O 34531837 MBHVNAKPTPFWNG-MYFMSEKESA-N 310.390 1.914 0 1 DDAF Nc1ncc([C@H]2CCNC(=O)c3[nH]cc(Br)c32)[nH]1 14616997 GUEAIKUGJDAITI-RXMQYKEDSA-N 310.155 1.348 0 1 DDAF biogenic COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2N=O 40471782 JPXPPNDOWXIQHA-RFGFWPKPSA-N 318.329 1.919 0 1 DDAF Cc1cnc(N2CCC(C(N)=O)CC2)nc1NC[C@H]1CCCO1 82203213 ZVUWAOSPXPSOPL-CYBMUJFWSA-N 319.409 1.078 0 1 DDAF CC(=O)N(C)C[C@@H]1Oc2ccc(N)cc2C(=O)N(C)C[C@@H]1C 95665106 XTEDBOWACWCNQE-BONVTDFDSA-N 305.378 1.216 0 1 DDAF O=C1NCCOCc2cn(nn2)CC[C@H]1Cc1ccccc1 95664080 ACOONYMMYCEDHD-AWEZNQCLSA-N 300.362 1.174 0 1 DDAF Nc1ccc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)cc1 587553884 HVSCULBCODVTLE-UHFFFAOYSA-N 312.285 1.312 0 1 DDAF COC(=O)c1ccc2[nH]c(-c3ccc(NC(N)=O)cc3)nc2n1 587243944 UXOLYZFECIGESH-UHFFFAOYSA-N 311.301 1.902 0 1 DDAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2c[nH]c(=N)[nH]c-2n1 587233168 JWOXYKNKFCZEIX-IUCAKERBSA-N 318.381 1.878 0 1 DDAF N=c1[nH]cc2nc(C3(O)CCC(C(F)(F)F)CC3)nc-2[nH]1 587127172 UFTYKGCIZIJHAQ-UHFFFAOYSA-N 301.272 1.657 0 1 DDAF Cc1nc(N)ncc1[C@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963014745 AGIQIUOVOOAPJI-ADLMAVQZSA-N 323.400 1.684 0 1 DDAF COC(=O)[C@H]1CCC[C@]12N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963466714 DSKRLQCGLKXJFZ-ZUCKAHLUSA-N 319.357 1.468 0 1 DDAF COc1cc(C(=O)N2CCN(C)CC2)nn1-c1ccccc1 169327357 XDGMNMNRFYKUSA-UHFFFAOYSA-N 300.362 1.269 0 1 DDAF O=C(C[C@H]1[C@@H]2CN(C(=O)c3cccnc3)C[C@H]12)Nc1cccnc1 503823176 ZDYXDUCPNQONLR-PHZGNYQRSA-N 322.368 1.823 0 1 DDAF COC(=O)C=C(C)CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1 2356429823 IZPIBHVMQCCCQH-WOSRLPQWSA-N 300.395 1.955 0 1 DDAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccn1 4058417 UHGLPQCRVSPWKI-JLUCKKNBSA-N 311.341 1.217 0 1 DDAF CC(=O)[C@@H]1[C@H](c2ccc(O)cc2)NC(=O)N[C@]1(O)C(F)(F)F 4192798 RWNCLEMRFYFQSP-JFGNBEQYSA-N 318.251 1.202 0 3 DDAF Nc1ccc(Oc2ccc(C[C@H](N)C(=O)O)cc2)c2c1NON2 6548111 ZNGSFCGILGYFIU-NSHDSACASA-N 316.317 1.700 0 1 DDAF in-vitro CC1=C[C@H]([C@@H]2O[C@@H]3CCCN4C(=O)CC[C@@H]4[C@H]3[C@H]2C)OC1=O 2356420017 LYIJNQRHPPKDTF-IZIWBXRVSA-N 305.374 1.663 0 1 DDAF Cn1cncc1[C@]1(O)C[C@H]2C(=O)CC[C@H](O)N1c1ccccc12 2356447981 KXULKHDBJWRXDY-OAUYIBNBSA-N 313.357 1.240 0 1 DDAF CC(C)CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3ccccc32)[C@@H]1O 2356296557 MNCOBECJQKBFIZ-HHARLNAUSA-N 317.389 1.308 0 1 DDAF CCOC(=O)C1=C(c2c(C)[nH]c3ccccc23)C(=O)N(C)C1=O 59086449 YTHADCYGIFZPCK-UHFFFAOYSA-N 312.325 1.792 0 1 DDAF CC[C@@H]1C(=O)N(C(=O)OCc2ccccc2)[C@H]1OCC(=O)O 27627792 NGPZOFVVHCJQEZ-RISCZKNCSA-N 307.302 1.619 0 1 DDAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@](C)(O)[C@H]2C(=O)O 2356474885 HEAXEMQGICTZSM-PDOQJGHGSA-N 300.351 1.100 0 1 DDAF COc1cc(O)c2c(c1O)C[C@@H](c1ccccc1)[C@@H](O)C2=O 2356531801 AKFBHLPZIXROQV-MGPLVRAMSA-N 300.310 1.990 0 1 DDAF O=C1[C@@H]2CCCN2C(=O)N1CCCCNCc1ccccn1 73197693 FBWQXNHMMUROPB-AWEZNQCLSA-N 302.378 1.378 0 1 DDAF OCc1n[nH]c(-c2cc(Cl)c(O)cc2O)c1N1CCNCC1 40822774 FSKYEZLXSOXCQO-UHFFFAOYSA-N 324.768 1.043 0 1 DDAF O=C1NCCc2c1ccc1[nH]cc(CCNCc3cocn3)c21 43013273 TXZFEAREYGSOOA-UHFFFAOYSA-N 310.357 1.774 0 1 DDAF CC1(C)O[C@H]2O[C@H](Cn3cc(C4=CCCCC4)nn3)[C@H](O)[C@H]2O1 45347670 WCWXNRKGFFLAKS-LXTVHRRPSA-N 321.377 1.473 0 1 DDAF CC(C)S(=O)(=O)N1CC[C@H](Cc2cccc(C(=O)O)c2)C1 91770273 HVOXJHFIOPNBGE-CYBMUJFWSA-N 311.403 1.987 0 1 DDAF C[C@@H](Oc1cc(=O)oc2ccccc12)C(=O)N1CCOCC1 95580160 QQUHEKDMKBLNRF-LLVKDONJSA-N 303.314 1.419 0 1 DDAF CCOC(=O)[C@H](CCOC)c1ccc2c(O)nc(O)nc2n1 587558762 CWICSTGGAPYFIU-MRVPVSSYSA-N 307.306 1.119 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2c(Cl)ccnc2[nH]1 587202058 BHLZJMGRLZHQQL-VIFPVBQESA-N 323.784 1.690 0 1 DDAF N=C(N)Nc1c2n(c(=O)c3[nH]cc(Br)c13)CCC2 1857759663 MCNAIKKQAFBTFF-UHFFFAOYSA-N 310.155 1.344 0 1 DDAF O=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CC1 143199357 IRZIVDWWNGIRPS-UHFFFAOYSA-N 300.366 1.271 0 1 DDAF NC(=O)OCCSc1nnc(-c2cccc(C(N)=S)c2)o1 13143187 WEZMGBHYWLJVCJ-UHFFFAOYSA-N 324.387 1.558 0 3 DDAF CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@@H](C(C)C)[C@@H]2C1 13368960 SUMQHCXEWHRKGG-ONGXEEELSA-N 312.391 1.039 0 1 DDAF biogenic C[C@@H]1C(=O)Nc2cc(O)cc3c2O[C@H](C[C@@H](C)C1=O)[C@H](O)CC3 2356324790 KYQIWZZDXJQVAY-HZZFPTLFSA-N 319.357 1.630 0 1 DDAF NC(=O)c1cccc2c(N[C@@H](C(=O)O)c3ccccc3)ncnc12 114346581 QDBRQQRJXNTUQB-CYBMUJFWSA-N 322.324 1.967 0 1 DDAF O[C@H]1C[C@@H](c2nc(-c3cccnc3)no2)N(Cc2ccccn2)C1 2356843718 NOONHSFEBQKTHE-GJZGRUSLSA-N 323.356 1.835 0 1 DDAF O=C(NC(=S)N1CCNC1=S)c1ccc(F)cc1F 34051930 ORBSTSOBVUJUQD-UHFFFAOYSA-N 301.343 1.170 0 1 DDAF COC(=O)CNC(=O)c1ccc([C@H](O)c2ccccc2)cn1 14828722 XXQAXZOFXMDOAM-OAHLLOKOSA-N 300.314 1.066 0 1 DDAF biogenic CCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)OC(=O)c1ccc(O)cc1 38219921 GUGIQGHCKUBQDJ-OZEXJYDBSA-N 319.313 1.131 0 1 DDAF NC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081402 CFGAIZBWTPULLD-VIFPVBQESA-N 305.359 1.741 0 1 DDAF COC(=O)C1=CNC[C@H]2[C@@H]1C[C@H](OC(=O)c1cccnc1)[C@@H]2C 140164852 POMSZMYEBAWFCN-ZRQNBYAXSA-N 316.357 1.539 0 1 DDAF COC(=O)N1CCC[C@@]12CCN(c1ncnc3[nH]ccc13)C2 143759281 MIWQQTLDUOUNKI-HNNXBMFYSA-N 301.350 1.769 0 1 DDAF CCOC(=O)C[C@H](C(C)=O)c1ccc2c(O)nc(O)nc2n1 587559209 GEMFHPLGWBXXID-SECBINFHSA-N 305.290 1.062 0 1 DDAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2c(O)ncnc2[nH]1 587175172 QLXKIPMBWVNATL-SNVBAGLBSA-N 312.308 1.921 0 1 DDAF Oc1nc(O)c2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2n1 587171697 RDUHNVPVKDUWJM-UHFFFAOYSA-N 318.264 1.361 0 1 DDAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(N)ncc2[nH]1 587041731 FVJAWRNHBPCGQN-JTQLQIEISA-N 305.407 2.160 0 1 DDAF CCC(=O)OCCN1C(=O)c2cc(OC)cc(OC)c2C1=O 1772635818 XXOYWJOOAXDWJB-UHFFFAOYSA-N 307.302 1.253 0 1 DDAF COc1cc(N2C[C@@H](CNC(C)=O)OC2=O)ccc1C(C)=O 11524862 NHGMRJSXMKPEEK-GFCCVEGCSA-N 306.318 1.359 0 1 DDAF O[C@@H]1C[C@@H]2O[C@@]23CCN2CCCc4cc5c(cc4[C@@]23C1)OCO5 14692320 LSQOVJGQMIXMIE-IUHNQTRMSA-N 315.369 1.555 0 1 DDAF biogenic CCOc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 13580739 TVPHILZLUXXDKM-UHFFFAOYSA-N 322.324 1.725 0 1 DDAF CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C(C)=O)[C@@H]1N2C 14654327 PJHHQGQQTSEDMC-HOCLYGCPSA-N 303.362 1.691 0 1 DDAF biogenic O=C(Oc1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1ccccc1 1442665 USHIETKRSOGHOG-UHFFFAOYSA-N 322.320 1.804 0 1 DDAF O=C(NC[C@@H]1CCCO1)c1cc2c(s1)CS(=O)(=O)C2 4078082 RFOULFLTRLHQAV-VIFPVBQESA-N 301.389 1.085 0 3 DDAF N=C(N)Nc1cc(C(=O)O)ccc1NC(=O)Cc1ccccc1 28713004 AYRMVYZTTNQNHY-UHFFFAOYSA-N 312.329 1.871 0 1 DDAF CC(=O)N1C(=O)C[C@H]2[C@@H](C(=O)OCc3ccccc3)CC[C@@H]21 27518215 FKGWUJUASSXYPM-KKUMJFAQSA-N 301.342 1.903 0 1 DDAF CC(=O)O[C@H](C)c1ccc2occ(-c3nnn[nH]3)c(=O)c2c1 60132256 GYMGASUTLGPZRZ-SSDOTTSWSA-N 300.274 1.597 0 1 DDAF O=S(=O)(/C=C\c1ccc2c(c1)no[n+]2[O-])c1ccccc1 28867969 VESHTZNBTIBTKN-HJWRWDBZSA-N 302.311 1.906 0 1 DDAF O=C1c2ccccc2NS(=O)(=O)N1COCc1ccccc1 32067146 SDBGGJWNKKRIHX-UHFFFAOYSA-N 318.354 1.973 0 1 DDAF CC1=C[C@H]([C@H]2O[C@@H]3CCCN4C(=O)CC[C@H]4[C@H]3[C@@H]2C)OC1=O 138590931 LYIJNQRHPPKDTF-LMNBOPHZSA-N 305.374 1.663 0 1 DDAF CCOC(=O)C1=C(Nc2ccccc2F)N=CN2CCN=C12 45288353 NTDVLUQWWZPVBS-UHFFFAOYSA-N 302.309 1.768 0 1 DDAF CC(=O)NC[C@@H]1CN(c2ccc([S@@](C)=O)c(C)c2)C(=O)O1 40641529 MTYRTHKZFKIZMG-GTJPDFRWSA-N 310.375 1.194 0 1 DDAF Nc1ncc(Cl)nc1CNS(=O)(=O)Cc1ccccc1 473154511 IEAXWLUHWSKQKZ-UHFFFAOYSA-N 312.782 1.332 0 1 DDAF CS(=O)(=O)Nc1ccccc1Cc1nc2cnncc2[nH]1 586949038 PAKYHZCCCUPCHZ-UHFFFAOYSA-N 303.347 1.315 0 1 DDAF O=C(O)[C@H]1[C@H](c2nc3ccc4c(c3[nH]2)CCCC4)[C@H]1C(=O)O 587971177 VSUXEQCLEJGONI-CNDDSTCGSA-N 300.314 1.941 0 1 DDAF Cc1ncc([N+](=O)[O-])n1CCOC(=O)[C@@H](N)Cc1ccccc1 225707768 DIRWSPBASFXMTG-ZDUSSCGKSA-N 318.333 1.213 0 1 DDAF CS(=O)(=O)Nc1cccc2cc(S(=O)(=O)O)ccc12 13863750 FRQVLPQCRFLGKG-UHFFFAOYSA-N 301.345 1.458 0 1 DDAF CN([C@H]1c2cc(Cl)ccc2OC(C)(C)[C@@H]1O)S(C)(=O)=O 13864739 FYALKOBHQYRZLP-NWDGAFQWSA-N 319.810 1.804 0 1 DDAF CCc1oc(=O)cc2c1C[C@H]1OC(=O)[C@@]3(C)CC[C@@H](O)[C@@]2(C)[C@@H]13 1857754787 LQBKPKYDZQINOU-YVEZLPLXSA-N 318.369 1.719 0 1 DDAF O=C(NC[C@H]1CCCO1)[C@H]1CCC(=O)N1CCc1ccccc1 220481 GFEUREYOFUZPQG-HZPDHXFCSA-N 316.401 1.515 0 3 DDAF COC(=O)CNC(=O)c1ncc(-c2ccc(C)cc2)cc1O 117535540 DSAKFJKYBXTHSR-UHFFFAOYSA-N 300.314 1.665 0 1 DDAF O=C(NC[C@@H]1OC[C@H](NC2CCCCC2)[C@H]1O)C1CCCC1 2356418714 TYGRYYOCZCPLIN-HRCADAONSA-N 310.438 1.343 0 1 DDAF COC(=O)C1=C(O)C(C)=CO[C@H]2Oc3cccc(O)c3C(=O)[C@@H]12 2356649037 XMYSDPQLQGXSTR-WBMJQRKESA-N 318.281 1.829 0 1 DDAF 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O=C(O)C[C@@H](O)Cc1nc2cccc(OC(F)(F)F)c2[nH]1 586886936 CQERNZBKICLCKZ-LURJTMIESA-N 304.224 1.840 0 1 DDAF CC(=O)NC1(c2nc3c(O)nc(N)nc3[nH]2)CCC(C)CC1 587234415 MJCSISFKGKCQAU-UHFFFAOYSA-N 304.354 1.182 0 1 DDAF CCCCS(=O)(=O)N[C@H](c1nc2ncc[nH]c-2n1)C(C)C 586932493 GEVSXJDDUOKKJB-JTQLQIEISA-N 311.411 1.721 0 1 DDAF CCO/C=C(/C(=O)OCC)c1ccc2c(O)nc(O)nc2n1 587559968 RDHLFDDSNDESEZ-VQHVLOKHSA-N 305.290 1.377 0 1 DDAF COC(=O)[C@H](C(C)=O)[C@]1(C)NCCc2c(C(=O)O)cccc21 963119427 DYAWHEILTIKPLB-XJKSGUPXSA-N 305.330 1.124 0 1 DDAF Cc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cnc1O 962901824 UAKUMLXFNMIXCR-KBPBESRZSA-N 302.305 1.923 0 1 DDAF CCOC(=O)[C@@H]1CN(C)CC[C@@]12NCCc1ccc(O)cc12 963329618 PSQVFAQIBRLIMF-RDJZCZTQSA-N 304.390 1.248 0 1 DDAF C=c1c(O)c(Cc2cccnc2)c(=C)c(O)c1/C=C(\C)C(=O)O 169712486 DFGOGUSEEHXTCH-JXMROGBWSA-N 311.337 1.392 0 1 DDAF COc1cc2c(cc1OC)C(=O)N1CSC[C@H]1C(=O)S2 1862215 WEVKCUPTYBGFTJ-QMMMGPOBSA-N 311.384 1.851 0 1 DDAF COc1ncsc1C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 103247151 IRFKZSQGCLLMOQ-SVVSGYCBSA-N 308.403 1.821 0 1 DDAF NC(=O)CCSc1nc(N)c2cnn(-c3ccccc3)c2n1 26482894 AFXKLUCTBPZBAJ-UHFFFAOYSA-N 314.374 1.365 0 1 DDAF CC(=CCc1ccc(O)c2c1[C@H](C[C@@H](O)[C@@H](C)O)OC2)CO 2356808329 YQUYMSREFQCZEC-LYRGGWFBSA-N 308.374 1.576 0 1 DDAF O=C(O)Cc1ccc([C@@H]2C(=O)[C@@H]3SC=C[C@H]3NC2=S)cc1 40822606 IYRIFOOVYCNVAK-MPKXVKKWSA-N 319.407 1.895 0 1 DDAF N[C@@H](CNC(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1)C(=O)O 42989082 QUGRMDMKVCQLLE-QMMMGPOBSA-N 316.144 1.616 0 1 DDAF O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)OC1CCCCC1 195412111 JHNKUIWLRMEDGB-RFHZTLPTSA-N 318.373 1.810 0 1 DDAF CCCCNC(=S)Nc1ccc(C(=O)NCC(=O)O)cc1 96928668 HJBJIEDGUSICBS-UHFFFAOYSA-N 309.391 1.588 0 1 DDAF Cc1cc2c(cc1O)[C@@H](c1ncccc1F)N[C@H](C(=O)O)C2 963524186 JOOOSMAJODKXLG-JSGCOSHPSA-N 302.305 1.923 0 1 DDAF COc1ccc(C2=NN(CCCO)C(=O)CCC2)cc1OC 1772578704 GSYYXSHWRCPMDG-UHFFFAOYSA-N 306.362 1.803 0 1 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCC[C@@H]12 13454129 SPLVKFAWAJHAKR-OLZOCXBDSA-N 309.797 1.897 0 1 DDAF COC[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1 13650118 KLTXSCJHCOYDFP-WBVHZDCISA-N 305.374 1.158 0 1 DDAF CCn1c2cc(N3CCNCC3)c(F)cc2c2c(N)ncnc21 13650486 LWTAAOTUWOMTRI-UHFFFAOYSA-N 314.368 1.735 0 1 DDAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CCCO2)CC1 1260108939 HVGSMNDWRZKNBQ-UHFFFAOYSA-N 313.423 1.371 0 1 DDAF Cc1cc(C2=NNC(=O)Cc3cc4c(cc32)OCO4)ccc1N 22724 MPBHCAPGFSEZTI-UHFFFAOYSA-N 309.325 1.731 0 1 DDAF CCC(CC)O[C@@H]1C(F)=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O 4134498 DTBDFNJXZHXCFW-CYZMBNFOSA-N 302.346 1.104 0 1 DDAF O=C(CSc1nc(O)cc(O)n1)N1CCCc2ccccc21 8582780 VRHNWBWBURBUAT-UHFFFAOYSA-N 317.370 1.959 0 3 DDAF c1ccc(CCN2CCc3nc(N4CCOCC4)ncc3C2)cc1 21039173 AFQKGWVGOBSDBD-UHFFFAOYSA-N 324.428 1.914 0 1 DDAF NC(=O)c1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1 114348373 MAZAMYSGSCRKQA-UHFFFAOYSA-N 321.340 1.440 0 1 DDAF COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@@]31C[C@@H](O)N(C)C2 2356775483 NJAONUQFLGTYPU-GDLHICMESA-N 303.358 1.169 0 1 DDAF Cn1cc(C(=O)CC(=O)C(=O)O)cc1Cc1cccc(F)c1 28525786 CHSDSEGUOSPFRU-UHFFFAOYSA-N 303.289 1.982 0 1 DDAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C[C@@H]4O[C@@H]4[C@@H](C1)[C@@H]23 14688303 YTUCJPLHEFJMQN-ZBZXCWHJSA-N 324.380 1.652 0 1 DDAF biogenic Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2NCC(C)C 84671626 PLQOTJUBZZMTRG-UHFFFAOYSA-N 313.365 1.272 0 1 DDAF CCOC(=O)Cc1n[nH]c(NC(=O)c2ccc(OC)cc2)n1 40914881 HDRXDOBTNNYAIO-UHFFFAOYSA-N 304.306 1.171 0 1 DDAF CCCCc1nc2nc(N3CCC[C@H](O)C3)ccc2[nH]c1=O 82231356 VFMBHNYUXLBBEE-NSHDSACASA-N 302.378 1.622 0 1 DDAF COc1cc2c(cc1O)CN1C[C@H](O)[C@@]23C=C[C@@H](OC)C[C@H]13 238775507 BBKGLNMEMGQTBL-HSHDSVGOSA-N 303.358 1.172 0 1 DDAF CC(=O)Oc1c2c(cc3ccc(=O)oc13)C[C@@H](C(C)(C)O)O2 238777863 KAHYNQURROEWRV-NSHDSACASA-N 304.298 1.793 0 1 DDAF CC(C)N1[C@@H](CN(C)C)C[C@H]2CN(c3ncc(F)cn3)CC[C@H]21 299843892 ZIUCWUMGYMFSGV-NUEKZKHPSA-N 321.444 1.855 0 1 DDAF COc1cc2c3c(c1)O[C@H]([C@@H]1C[C@@H](OC)O[C@@H]1OC)[C@@H](C2)C3=O 587455951 RHTRTRPYXDQGJJ-XKUOQXLYSA-N 320.341 1.793 0 1 DDAF COC(=O)[C@@H](OC)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442472 XRIBEWJHONKCRY-HQQWDMGQSA-N 306.314 1.389 0 1 DDAF COc1cc2c3c(c1)O[C@@]1(CCN(C4CC4)C(=O)C1)[C@@H](C2)C3=O 587438220 NRMWSNLQIFHWGY-SCLBCKFNSA-N 313.353 1.966 0 1 DDAF CN1CCN([C@H]2Sc3ccccc3C(=O)N3CCC[C@H]23)CC1 19367613 MCPZTDUUXXLSHR-PBHICJAKSA-N 317.458 1.970 0 1 DDAF COc1ccc(CN2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1 169356241 DGWNIRKQZHUQNB-ZOMKSWQUSA-N 315.325 1.062 0 1 DDAF NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(o3)CNCC4)nc12 1857655902 BLVQSAHMDXWBNC-UHFFFAOYSA-N 300.293 1.707 0 1 DDAF O=C(NCc1cccnc1)[C@@H]1CCC(=O)N1CCc1ccccc1 220523 SDHCDLSQLJEAQD-KRWDZBQOSA-N 323.396 1.932 0 1 DDAF CCOC(=O)c1cnc2oc(-c3ccc(OC)cc3)nn2c1=O 1620044 JXGXTTARQPDPFN-UHFFFAOYSA-N 315.285 1.535 0 1 DDAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@H](O)[C@@H](OC(=O)CC)[C@@H](C1)N2C 2356434149 HGOLJZZEGFBRMR-MIBAYGRRSA-N 311.378 1.024 0 1 DDAF CS(=O)(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1 3956332 ULRUDVLHGZJLMB-UHFFFAOYSA-N 323.462 1.719 0 1 DDAF O=S(=O)(c1ccccc1)c1cccc(N2CCNCC2)c1 3987443 KDBOZUADFFNYSM-UHFFFAOYSA-N 302.399 1.929 0 1 DDAF in-vivo Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NC2CCCC2)n1 2356288702 JJMOEEKESCYYAR-YLFCFFPRSA-N 305.422 1.218 0 1 DDAF COc1cccc(CN2C[C@]34C=C[C@@H](C[C@@H]3S2(=O)=O)O4)c1 101841269 GGKBRUHNAHSASF-SOUVJXGZSA-N 307.371 1.307 0 3 DDAF CCOC(=O)c1cnc(CN)c2c(OC)c(OC)c(OC)cc12 29330946 IRWOGIDHHBNCNI-UHFFFAOYSA-N 320.345 1.896 0 1 DDAF CNS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 29218623 FGBYTPDYBMLKAJ-HIFRSBDPSA-N 309.435 1.144 0 1 DDAF Cc1cc(=O)cc2c3c1C[C@@]1(O)[C@@H]3[C@]3(CC2)C(=O)O[C@@H]1C[C@H]3C 2356621765 PKYNSKWZQXVGLT-DTPNYANJSA-N 312.365 1.624 0 1 DDAF Nc1nc(N2C[C@@H]3CNC[C@@H]3C2)c2c(n1)C1(CCCC1)CCC2 49045839 XXLYCVCLLJFPNH-BETUJISGSA-N 313.449 1.863 0 1 DDAF COc1cc(OC[C@@H](O)C(C)(C)O)c2ccc(=O)oc2c1OC 14776261 KCZWXTGYMAOLIJ-GFCCVEGCSA-N 324.329 1.321 0 1 DDAF biogenic C[C@@H]1O[C@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)CC[C@@H]3O 15217309 WGMNUJNCGZFZPD-ARENWVFISA-N 306.314 1.879 0 1 DDAF biogenic CNC[C@H]1Oc2c(NC(C)=O)cccc2C(=O)N(C)C[C@H]1C 95661216 ZFSLFXSPDNRQBX-QMTHXVAHSA-N 305.378 1.334 0 1 DDAF CC1=CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCCN)[C@@H]2CC1 299810778 FWQMQCOMGFLVFK-WNZSCWOMSA-N 308.422 1.370 0 1 DDAF COCCN1C[C@H]2CC[C@]3(N=C(C)N(CC4CC4)C3=O)[C@@H]2C1 299843750 XMGQNRVVCMSYEX-INMHGKMJSA-N 305.422 1.384 0 1 DDAF CNS(=O)(=O)NCc1nc2cccc(C(F)(F)F)c2[nH]1 586942647 OBGFOLRUZMTHED-UHFFFAOYSA-N 308.285 1.136 0 1 DDAF C[C@H](Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)N(C)C 587192473 ULSXRUQGRIERTI-SNVBAGLBSA-N 310.423 1.306 0 1 DDAF CN(C)S(=O)(=O)CCc1nc2c(F)cnc(Cl)c2[nH]1 586931861 NBPMDAQDGCCORO-UHFFFAOYSA-N 306.750 1.184 0 1 DDAF CS(=O)(=O)Nc1ccccc1Cc1nc2ccnc(N)c2[nH]1 586949444 VLKHOLXDGZUXPO-UHFFFAOYSA-N 317.374 1.502 0 1 DDAF COC(=O)C1=C[C@@]2(CC1)NC[C@H]1CC(=O)N(C)c3cccc2c31 963038667 XTEKRBXAWYBIJH-KZULUSFZSA-N 312.369 1.828 0 1 DDAF C/C=C/CN1CC[C@H](N2CCN(c3ccccc3)CC2)[C@@H](O)C1 169354402 FVOLCMQKJLGHRD-XVXNLHAJSA-N 315.461 1.820 0 1 DDAF Cn1ccc(-c2cccc(COc3cc(=N)[nH]c4[nH]nnc34)c2)n1 1857544362 WGMJNFFLMIILAZ-UHFFFAOYSA-N 321.344 1.745 0 1 DDAF COc1ccc(-c2cnn3c(=O)c(-c4cc[nH]n4)n[nH]c23)cc1 1857757335 GGLZBPIFQVMIOR-UHFFFAOYSA-N 308.301 1.483 0 1 DDAF O=c1oc(C=Cc2cccc(O)c2)cc2c1[C@H](O)C[C@H](O)O2 2356399727 FUNLYCYTCODKLE-TZMCWYRMSA-N 302.282 1.650 0 1 DDAF O=C(O)c1ccc(CNC(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)O)cc1 3983182 CXMVNZTYOLHDOJ-DGAVXFQQSA-N 317.341 1.748 0 1 DDAF COc1ccc([C@@H]2OC(=O)C[C@H]2C(=O)NC(C)C)cc1OC 6945567 VPZFTKWFNZLXDA-ABAIWWIYSA-N 307.346 1.833 0 1 DDAF COc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)O)ncn1-2 59205903 KBDZQJUEFZSCNK-LBPRGKRZSA-N 313.313 1.870 0 1 DDAF OC[C@H]1O[C@@H](n2cnc3c(-c4cccs4)ccnc32)C[C@@H]1O 28823945 AKZXSZZHNLLUSB-DMDPSCGWSA-N 317.370 1.801 0 1 DDAF NC(=O)c1ccc(NC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1 104152741 FCWDKOPVQSXLJV-QKCSRTOESA-N 314.341 1.479 0 1 DDAF CC(C)NC[C@@H](O)COc1ccc(OCn2nccn2)cc1 27556087 LAOGWQQERWIAOH-CYBMUJFWSA-N 306.366 1.052 0 1 DDAF CO[C@@H]1CC=C2CCN3CCCc4cc(C(N)=O)ncc4[C@@]23C1 2356534891 KWEPMWAOYRCEHQ-RDTXWAMCSA-N 313.401 1.763 0 1 DDAF C[C@H](O)[C@@H]1CCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 2356786508 AUXDEJONYQAXNK-XPTSAGLGSA-N 308.330 1.690 0 1 DDAF CC(=O)OC[C@@H]1CC[C@@H]2[C@H](C(=O)CCO)C(C)=C[C@H](O)[C@H]2C1 2356825040 HBDMGVZPMIDNBL-UAHISNFZSA-N 310.390 1.471 0 1 DDAF CO[C@@H]1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)[C@@H]1OC)[C@@H]34 66075729 STEVZZSXXYCHDS-NHOPFSRNSA-N 308.422 1.122 0 1 DDAF Cc1cnn2c1n[n+]([O-])c1ccc(OCc3ccncc3)cc12 95603925 GSQMITXEUGIGFD-UHFFFAOYSA-N 307.313 1.798 0 1 DDAF COc1ccc(F)cc1S(=O)(=O)NC(=S)NC(C)C 299871097 XSKADWDVQBULNS-UHFFFAOYSA-N 306.384 1.396 0 1 DDAF COCCN1CCO[C@H]2CCN(C(=O)c3cccs3)CC[C@H]21 299843150 NICPIUZNVJTUEZ-KGLIPLIRSA-N 324.446 1.700 0 1 DDAF COc1cncc(N)c1-c1nc2cc(S(C)(=O)=O)ccc2[nH]1 587253711 HCEUQOOWLNSYMX-UHFFFAOYSA-N 318.358 1.619 0 1 DDAF CC1=C(c2ccc3nc([C@H](N)[C@@H](C)F)[nH]c3c2)NNC(=O)C1 587125954 UNRWKKDVWYVRRU-AMIZOPFISA-N 303.341 1.676 0 1 DDAF COc1ccc2c(c1)CC[C@](N)(c1nc3c(N)ccnc3[nH]1)C2 587246229 DYJMECASHCPUGS-QGZVFWFLSA-N 309.373 1.892 0 1 DDAF COC(=O)c1cc2[nH]c(-c3ccc(NC(N)=O)cc3)nc2cn1 587243815 REDONBBCXIQJGE-UHFFFAOYSA-N 311.301 1.902 0 1 DDAF CCCS(=O)(=O)N1CCC(c2nc3cnccc3[nH]2)CC1 586953376 UFHQCHLGXUSRQQ-UHFFFAOYSA-N 308.407 1.877 0 1 DDAF CN=c1nc(C[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)[nH]s1 587415286 QTXHEQCBNPJVSH-OAHLLOKOSA-N 318.402 1.859 0 1 DDAF CC(C)[C@H](N)C(=O)C[C@@H](CC(=O)OCc1ccccc1)C(=O)O 13582879 KNTOMWAINXYWSM-BBRMVZONSA-N 321.373 1.763 0 1 DDAF Oc1cc(N2CCN([C@@H]3CCc4ccccc43)CC2)nc(O)n1 1857613066 MAGXXKTYNHPZIU-CQSZACIVSA-N 312.373 1.697 0 1 DDAF NC(=O)C1CCN(C(=O)CCSCCc2ccncc2)CC1 3055822 NQLJBRGZELSKOL-UHFFFAOYSA-N 321.446 1.471 0 1 DDAF C[C@H]1CCCCN1C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 4515136 QTWJOAVWJMHMML-DCGLDWPTSA-N 321.421 1.888 0 1 DDAF O=C(O)C[C@H]1CC=C[C@H]2c3cc4c(cc3C(=O)N[C@@H]21)OCO4 6499896 VVVYVEBZOTYCIR-CEFVDNRUSA-N 301.298 1.662 0 1 DDAF CS(=O)(=O)N[C@@H]1CCN2CCc3ccc(Cl)cc3[C@@H]2C1 27429067 VATRJQGEDQAPAH-OCCSQVGLSA-N 314.838 1.951 0 1 DDAF COc1cc2c(cc1OC)=CN1CCc3cc(C)c(O)cc3[C]1C=2 2356813619 LZHPBLCVWLMBAG-UHFFFAOYSA-N 322.384 1.688 0 1 DDAF COC(=O)C1(C(=O)OC)C[C@@H]2CON=C2[C@@H]1c1ccccc1 72141353 QVOQGBRUUZCFID-NEPJUHHUSA-N 303.314 1.509 0 1 DDAF c1cc(-c2cnc(N3CCCC3)c(N3CCCNCC3)n2)ccn1 45338817 ZGBVRRJEKGMKMJ-UHFFFAOYSA-N 324.432 1.939 0 1 DDAF C[C@H]1COCCN1c1nc(N2CCOCC2)c2cccnc2n1 49032204 BYNVTKGXXRRGSJ-LBPRGKRZSA-N 315.377 1.087 0 1 DDAF CCC(CC)CNc1c2n(c(=O)n(CCOC)c1=O)C[C@H](C)N2 82206989 ORMFXJFHAAPHKL-NSHDSACASA-N 324.425 1.319 0 1 DDAF O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccccc1 96929090 CNLKNUZDGZHGPP-JTQLQIEISA-N 310.400 1.548 0 1 DDAF O=C(O)C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1 95675446 BUQXSKBONOCLOA-XQQFMLRXSA-N 308.334 1.191 0 1 DDAF Cn1cnnc1CN1CC[C@@]2(CCCN(C3CCCC3)C2=O)C1 91444618 GNIWGGNAHVOZIJ-KRWDZBQOSA-N 317.437 1.572 0 1 DDAF Cc1cccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12 586938530 KECYZKAEWYWRFN-JTQLQIEISA-N 319.390 1.644 0 1 DDAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(OCCN(C)C)cc2[nH]1 587233829 AWFFIPDREXLPCS-VXGBXAGGSA-N 302.378 1.353 0 1 DDAF COc1ccc(OC)c(N2C(N)=NC(N)=NC23CCCC3)c1 203705 KUQHSIJQZVBKHB-UHFFFAOYSA-N 303.366 1.424 0 3 DDAF C[C@H]1CCCC[C@H]1NS(=O)(=O)CCNC(=O)c1ccccc1 4940908 URSWRMPSHOZJDD-DZGCQCFKSA-N 324.446 1.915 0 3 DDAF O=C1C[C@H](Cc2ccccc2)N=C(NC(=O)c2ccccc2)N1 6817730 CUJNTXOVPWMPEE-HNNXBMFYSA-N 307.353 1.904 0 1 DDAF Cn1c(=O)[nH]c2c(cnn2-c2ccc(Br)cc2)c1=N 100852858 JHQBYNYIGVROIC-UHFFFAOYSA-N 320.150 1.294 0 1 DDAF COc1ccc(CCNC[C@@H](O)COc2cccc(O)c2)cc1 26294383 KZKZPJIXLDBWRJ-MRXNPFEDSA-N 317.385 1.973 0 1 DDAF CCOC(=O)N1CCc2sc3c(c2C1)CN1CC(=O)NC1=N3 27208363 IKAOGRAFOMMAKO-UHFFFAOYSA-N 320.374 1.196 0 1 DDAF C[C@@H]1OC(=O)C=C[C@@](C)(O)C=C[C@@H](O)C(CO)=CCC[C@H]1C 2356515205 FIUBGCOVROHRBS-CXUGXGMPSA-N 310.390 1.491 0 1 DDAF COC1=C(O)C=C(O)[C@@H]2C(=O)c3ccc(O)c(OC)c3N(C)[C@@H]12 2356745819 ZOCPPMOYFVPDBS-WCQYABFASA-N 319.313 1.890 0 1 DDAF O=c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)n[nH]1 72108773 SPIUWADXBWWZRR-UHFFFAOYSA-N 315.373 1.538 0 1 DDAF CO[C@@H]1C=C[C@@]2(c3cc4c(cc3C=O)OCO4)C(=O)C=N[C@H]2C1 84741720 NJFHFAOBVLFQBW-PJQXDXOGSA-N 313.309 1.463 0 1 DDAF Cn1cc([C@H](NC(=O)c2ncoc2C2CC2)C2CC(O)C2)cn1 230518029 ZNJJICUYCJEZPM-KGPNIALWSA-N 316.361 1.528 0 1 DDAF CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H]2O[C@H](c3ccccc3)O[C@@H]12 238751799 WHXVNEAEZMDWKP-GVRJEKJASA-N 322.313 1.320 0 1 DDAF COc1ccccc1CCN1[C@@H]2[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@H]([C@@H]2[C@@H]6[C@]41O)[C@H]53 254132545 PSBBAGWMKGXQRW-IIOAIDBRSA-N 309.409 1.998 0 1 DDAF Fc1ccc([C@]2(Cn3cncn3)Cn3ccnc3O2)c(F)c1 299855253 AUMHQTPTLDEJFB-CQSZACIVSA-N 303.272 1.741 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](CS(C)(=O)=O)(C1CC1)O2 587407998 KHKNNSFCYHTLMX-HNNXBMFYSA-N 309.387 1.736 0 1 DDAF CC(=O)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(O)c1 587556155 UXXXSPJNJHDDTF-UHFFFAOYSA-N 312.285 1.767 0 1 DDAF CCOC(=O)Cc1nc2c(F)cnc(Br)c2[nH]1 587777315 BWGQDORKFADQRQ-UHFFFAOYSA-N 302.103 1.965 0 1 DDAF Nc1ncnc2c1ncn2C[C@H](O)COc1cccc(Cl)c1 169318240 GIRUFGFINIKZIJ-JTQLQIEISA-N 319.752 1.502 0 1 DDAF O=C(CN1N=C(c2ccccc2)CCC1=O)NC[C@@H]1CCCO1 219607 CANUDIGARVOWFN-AWEZNQCLSA-N 315.373 1.308 0 1 DDAF COC(=O)C[C@H](Nc1ccc(C=O)cc1)[C@@H](O)C=C[C@@H](C)O 2356410432 LANWWIQLMZOPKM-UGFHNGPFSA-N 307.346 1.141 0 1 DDAF Cn1nnnc1Sc1ncnc2[nH]nc(-c3ccccc3)c12 114806112 UAICOOSGFIZORC-UHFFFAOYSA-N 310.346 1.695 0 1 DDAF CC1=CC[C@H](C(C)(C)O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)CC1 36375167 RDLZDTBCXNCRKG-DXUDUQDWSA-N 300.395 1.356 0 1 DDAF NC(=O)[C@H]1Cc2cc(OCc3ccccc3F)ccc2CN1 1911572516 ZIPJKXJLUSQAJU-MRXNPFEDSA-N 300.333 1.904 0 1 DDAF COC(=O)[C@@H]1Cc2cc(O)c(OC)c(Br)c2CN1 13379831 OAYVVDQWZFAYNG-QMMMGPOBSA-N 316.151 1.351 0 1 DDAF biogenic O=S1(=O)C=C(c2ccc(Cl)cc2)S(=O)(=O)CCC1 222511952 WUGWSJSJTOCSMY-UHFFFAOYSA-N 306.792 1.872 0 1 DDAF CC(C)n1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)CCN2 82204856 IHYXCEYWAFTLGA-UHFFFAOYSA-N 314.345 1.269 0 1 DDAF Cc1cc(-c2nc(N)c3nnn(C[C@H]4CCCCO4)c3n2)no1 84707504 AVRGVORYSNSQFM-SECBINFHSA-N 315.337 1.336 0 1 DDAF CN1C[C@H]2CC[C@@H]1[C@@H](CNC(=O)c1ccc3c(c1)OCCO3)C2 195524253 VCDZUAVSLFMEGP-NWANDNLSSA-N 316.401 1.918 0 1 DDAF Cc1[nH]nc(-c2nc3ccccc3[nH]2)c1C(=O)N[C@@H]1CCCNC1 147009306 ZWDOCSQUVGUBLT-LLVKDONJSA-N 324.388 1.743 0 1 DDAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(C(N)=O)cc2[nH]1 587256286 DNNFZSYKSUPDMX-SNVBAGLBSA-N 318.377 1.263 0 1 DDAF CN(Cc1nc2cccnc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169997 MBASNMOQPRUPQQ-UHFFFAOYSA-N 320.349 1.918 0 1 DDAF N=c1[nH]c2nc(C[C@@H]3CCc4occc4C3=O)nc-2c(Cl)[nH]1 586908538 RUZYBSPKOOVBTL-LURJTMIESA-N 317.736 1.951 0 1 DDAF O=C(Cc1nc2c(O)nc(S)nc2[nH]1)OCc1ccccc1 587782505 NINGEJDVTPCJRO-UHFFFAOYSA-N 316.342 1.633 0 1 DDAF OCCOCCN1CCN(C(=S)Nc2ccccc2)CC1 13556441 IKAHCFRPXQXGBC-UHFFFAOYSA-N 309.435 1.010 0 3 DDAF N[C@@H]1CCCN(c2nc3ccc[n+]([O-])c3n2Cc2ccccc2)C1 14953942 SENSQVSLSYEBPT-OAHLLOKOSA-N 323.400 1.646 0 1 DDAF O=C(NC1CC1)c1cccn1S(=O)(=O)c1ccccc1F 6567929 PPAQVZQZRLFVBI-UHFFFAOYSA-N 308.334 1.756 0 1 DDAF CN1CCN(C2=Nc3cc(F)ccc3Nc3nn(C)cc32)CC1 26575496 MYODITQJTYGHII-UHFFFAOYSA-N 314.368 1.942 0 1 DDAF Cn1c(O)nc2ccc(C3=CCO[P@](=O)(O)O3)cc2c1=O 2356798822 SWPMIKVPRRCLPX-UHFFFAOYSA-N 310.202 1.127 0 1 DDAF O=C(O)c1cc2cc(-c3cncc(NC4CNC4)n3)ccc2o1 71294496 LRSMQMIQOQCOJQ-UHFFFAOYSA-N 310.313 1.972 0 1 DDAF CC(=O)NC[C@@H]1CN(c2c(F)cc(C(C)=O)cc2F)C(=O)O1 40504729 HLURMBVXAOGJKY-SNVBAGLBSA-N 312.272 1.629 0 1 DDAF CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2C2=CC(=O)N3CCCC[C@H]1[C@]23O 238772955 QCTJLSXIDUEPQZ-CKKGEGLTSA-N 305.374 1.461 0 1 DDAF Cc1ccc(CNC(=O)Cc2ccc3c(O)nc(O)nc3n2)cc1 587556205 VUXOFNJSWHQSIO-UHFFFAOYSA-N 324.340 1.603 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CN1C(=O)CCC1=O)O2 587389934 DSMGCMBLZZQYBF-MRXNPFEDSA-N 302.330 1.450 0 1 DDAF Cc1cc(Br)cc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c12 586889781 NAVJCJNCRLXOJI-RKDXNWHRSA-N 315.123 1.113 0 1 DDAF Cc1cc(=O)n2nc(N[C@H](CO)c3cccc(Cl)c3)[nH]c2n1 1772594260 QWNWUFUXSGWUAT-LLVKDONJSA-N 319.752 1.525 0 1 DDAF CC(=O)O[C@@H]1C[C@H](O)C(C)=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]21C 13321068 CRNHYCBDESPWOY-IIZJKJHFSA-N 308.374 1.977 0 1 DDAF biogenic Cc1ccc(CCn2cnc3c2NC=NC[C@@H]3O)cc1C(=O)O 13807610 HDZFSICLLCFSMS-ZDUSSCGKSA-N 314.345 1.620 0 1 DDAF CCOC(=O)[C@@H]1C(=O)C(=O)N2CCc3c([nH]c4ccccc34)[C@H]12 1630369 HCDOZZPIPLYWPW-JSGCOSHPSA-N 312.325 1.356 0 1 DDAF CC(=O)c1ccc([C@@H]2C[C@]34CNS(=O)(=O)[C@@H]3C[C@@H]2O4)cc1 102851150 QHMXAPWEBNYPEL-XQLPTFJDSA-N 307.371 1.206 0 1 DDAF C/C=C/CN1CC[C@@H](N2CCN(c3ccccc3)CC2)[C@@H](O)C1 58558530 FVOLCMQKJLGHRD-KTBRJVSMSA-N 315.461 1.820 0 1 DDAF CNCc1cc(-n2ccnc2)cc2[nH]c(-c3ccc[nH]c3=O)nc12 28893591 COXCSUPGPAHZLB-UHFFFAOYSA-N 320.356 1.823 0 1 DDAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc(O)c1O 2525301 BWMRFDYQOMYDPB-LRDDRELGSA-N 320.297 1.555 0 1 DDAF biogenic O=C(CN1CCCCCC1)N/N=C1\C(=O)Nc2ccccc21 31847855 RVYNQCSRGCJYPF-UHFFFAOYSA-N 300.362 1.335 0 1 DDAF CN1CCN(c2nc(N)nc3cc(Br)ccc23)CC1 73224064 KFXFTLIETQDBCL-UHFFFAOYSA-N 322.210 1.726 0 1 DDAF Cc1cnc(N2CCC[C@@H](C(N)=O)C2)nc1N[C@H](C)C(C)C 82203274 WAMCVGKMRGOYQL-CHWSQXEVSA-N 305.426 1.943 0 1 DDAF CC(=O)c1ccc(Nc2nc(=NCCO)[nH]c3[nH]cnc23)cc1 473127507 WPSPEKGVKNYQCS-UHFFFAOYSA-N 312.333 1.125 0 1 DDAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cnnc(O)c2[nH]1 587043329 PIPSACCNRXBGQZ-QMMMGPOBSA-N 307.379 1.679 0 1 DDAF Cc1[nH]c([C@@H]2NCCc3c(C(=O)O)cccc32)cc1C(=O)O 963124372 PSQIZAFMHXXWNJ-CQSZACIVSA-N 300.314 1.955 0 1 DDAF C[C@@]1(O)CC(=O)c2c(Cc3cc(O)cc(=O)o3)cc(O)cc2O1 13369214 WFNZGUNBSCUXFX-INIZCTEOSA-N 318.281 1.316 0 1 DDAF biogenic,in-vitro CCOC(=O)[C@H]1C(=O)c2cccc(OC)c2[C@@H]2COC(=O)N12 1630936 UWYGEPYCQZYPEY-JOYOIKCWSA-N 305.286 1.317 0 1 DDAF COc1ccccc1N(CN1C(=O)CC[C@@H]1C(=O)O)C(C)=O 1650033 JLYRNWXXTGYBJT-GFCCVEGCSA-N 306.318 1.081 0 1 DDAF Cc1cccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2cccnc2)c1 2356286141 URHCPFIWUXHMPF-MWDXBVQZSA-N 312.369 1.398 0 1 DDAF CCOC(=O)[C@@H]1C(=O)N[C@@]23CCC[C@H]2[C@H]1c1ccccc1O3 104200573 LTBOSOCGPQIKMW-XZBIERFOSA-N 301.342 1.968 0 3 DDAF COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCNCC1)=N2 101761220 HFOKVWYXXVXFCG-QFIPXVFZSA-N 324.406 1.067 0 1 DDAF O=c1[nH]c2cc(I)c(Cl)nc2nc1O 26652107 MKSZPHVRHUPQAF-UHFFFAOYSA-N 323.477 1.282 0 1 DDAF O=C(NCCCO)c1c(NO)cc(-c2ccccc2)oc1=O 103238558 CNPUSPJBGQHZIL-UHFFFAOYSA-N 304.302 1.220 0 1 DDAF O=C1CO[C@@H]2CN(Cc3ccncc3)C[C@H]2N1c1ccccc1 2356671631 GEZPQRAZUKNUDK-IAGOWNOFSA-N 309.369 1.698 0 1 DDAF CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@@]3(C)[C@@H]1[C@@H](C)CC[C@H]3O)OC(=O)[C@H]2C 2356678893 XCGUUTKVFNKJGP-WPGIHKNKSA-N 310.390 1.913 0 1 DDAF Cn1cnc2onc(C(=O)Nc3ccc(Cl)cc3)c2c1=O 21023823 KHXNSOBUUDKUCU-UHFFFAOYSA-N 304.693 1.827 0 1 DDAF O=C(O)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O 40421431 FLXRKROAYLDNNO-UHFFFAOYSA-N 324.292 1.858 0 1 DDAF CCCCn1nnnc1[C@@]1(C)CCC(=O)N1CC(F)(F)F 199215201 XCMQSKLROYWQSG-LLVKDONJSA-N 305.304 1.873 0 3 DDAF COC(=O)[C@@]1([C@@H]2OC(=O)C[C@H]2C)CC(=O)c2c(O)cccc2O1 198008833 QOBIDOOHIOXPIA-VXSYNFHWSA-N 320.297 1.221 0 1 DDAF CN1C[C@@H](C(=O)NCc2ccc(F)c(F)c2Cl)N(C)C1=O 95565455 LHZOHCSSDHZAOV-VIFPVBQESA-N 317.723 1.600 0 1 DDAF Cc1ccc(N2C[C@H]3OCCN(Cc4ccoc4)C[C@@H]3C2)nn1 299842022 IRLWRRZNDSCZQY-HZPDHXFCSA-N 314.389 1.715 0 1 DDAF CCS(=O)(=O)c1ccc2nc(-c3nn(C)c(O)c3F)[nH]c2c1 587155519 NNCOBJJYWXXXEY-UHFFFAOYSA-N 324.337 1.602 0 1 DDAF C=CC(=O)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OC(=O)C=C 100046424 LJRSZGKUUZPHEB-XQQFMLRXSA-N 300.351 1.644 0 1 DDAF COC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc(O)cc1 108033602 LMTOCOJMQIAFBC-AWEZNQCLSA-N 313.309 1.965 0 1 DDAF O=S(=O)(c1ccc2c(c1)CN[C@H](CF)C2)N1CCCCC1 13581942 ZJUOGHRIIRNUMW-AWEZNQCLSA-N 312.410 1.845 0 1 DDAF COc1ccc(C2=C(Nc3cccc(O)c3)C(=O)NC2=O)cc1 14945997 PPTPZHKDEWOKFO-UHFFFAOYSA-N 310.309 1.880 0 1 DDAF COCCNC(=O)C1(S(=O)(=O)c2ccccc2)CC=CC1 15934985 WJRKFLFHUGMTRJ-UHFFFAOYSA-N 309.387 1.312 0 3 DDAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCCC(C)(C)C)[C@@H]1O 2356388741 PLGWSVUSISPPJJ-QTVXIADOSA-N 309.410 1.243 0 1 DDAF CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Nc1nccc(-c2ccco2)n1 2356311783 GMNGSHKJJLVDQE-FMKGYKFTSA-N 303.318 1.330 0 1 DDAF C[C@@H]1O[C@H](OCCCCCCC=CC(=O)O)[C@H](O)C[C@H]1O 2356433252 CYRZSEWKKCHVSI-JLNYLFASSA-N 302.367 1.451 0 1 DDAF Cc1c(Br)c(Cl)[n+]([O-])c2nc(O)c(O)nc12 101277701 YUJYRAGGWYBAGT-UHFFFAOYSA-N 306.503 1.399 0 1 DDAF COc1nc(N)c(Cl)cc1C(=O)NC1C[C@@H]2CC[C@H](C1)N2C 27423353 ZXOSVCPBGQTIIH-PBINXNQUSA-N 324.812 1.681 0 1 DDAF CC(=O)O[C@@H]1CCN2CCC[C@@H]3C(=O)C[C@H]4C[C@@H](C)C[C@]32[C@]41O 2356598310 MCFUSSOZBQRLFQ-CIFLLAHGSA-N 321.417 1.523 0 1 DDAF CCC=C1C[C@H]2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1 2356849611 PXFUFMBZHQBOIT-LBPRGKRZSA-N 302.330 1.904 0 1 DDAF Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)NC(=O)C3)n1 72109714 ZNBAASZQROSFAR-UHFFFAOYSA-N 315.354 1.960 0 1 DDAF O=S1(=O)C[C@@H](N2CCCCC2)CN1Cc1ccc(F)cc1 72104199 MEOBJBGZTMYBFK-HNNXBMFYSA-N 312.410 1.826 0 3 DDAF COc1ccc2c(c1)c(CCNC(C)=O)c1n2CCN(C)C1 43069225 WPFKALGKSIHEKN-UHFFFAOYSA-N 301.390 1.774 0 1 DDAF N=C(N)c1ccc(-n2cc(-c3cccc(C(=N)N)c3)nn2)cc1 45288571 BHJXGTDHZCFFTQ-UHFFFAOYSA-N 305.345 1.502 0 1 DDAF COc1ccc2[nH]nc(-c3cc(N4CCN(C)CC4)ncn3)c2c1 225550384 XLAYUSCKBJCDDQ-UHFFFAOYSA-N 324.388 1.780 0 1 DDAF NS(=O)(=O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1 96908717 PXXABLSRVVOELC-UHFFFAOYSA-N 314.370 1.641 0 1 DDAF CCN(CC)S(=O)(=O)c1ccc2nc(C[C@@H](C)O)[nH]c2c1 586892006 QQFRMNUQVYTKJZ-SNVBAGLBSA-N 311.407 1.517 0 1 DDAF COc1cc(O)c(-c2ccc3c(O)nc(O)nc3n2)c(OC)c1 587559972 RIKDLLBLBKOZQE-UHFFFAOYSA-N 315.285 1.826 0 1 DDAF Oc1nncc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c12 587171872 UEEHFAFVNQQISL-UHFFFAOYSA-N 302.265 1.655 0 1 DDAF O=C1CSC[C@H](c2nc3cc(C(F)(F)F)ncc3[nH]2)N1 587043290 KEKGXFVXHUJVNZ-SSDOTTSWSA-N 302.281 1.881 0 1 DDAF N=c1[nH]cc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)nc-2[nH]1 587174227 GXTZPUCBCRORDP-SNVBAGLBSA-N 311.324 1.580 0 1 DDAF CC(=O)O[C@@H]1CC(C)=C2C=C[C@@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 13325447 SYTRJRUSWMMZLV-QGQIPHGCSA-N 306.358 1.753 0 1 DDAF in-man CCS(=O)(=O)N(C)[C@@H]1c2cc(F)ccc2OC(C)(C)[C@@H]1O 13864737 OHZDQMLJSUBQLE-CHWSQXEVSA-N 317.382 1.680 0 1 DDAF CC(=O)O[C@H](/C=C1\C=CC(=O)O1)COC(=O)c1ccccc1 1625131 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C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)[C@H]4CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2 2356593176 ZSBRIEFEGVKBMB-DZZZOGTASA-N 322.445 1.901 0 1 DDAF O=C(NCCS(=O)(=O)O)c1cc2c(cn1)[nH]c1ccccc12 2356795512 MDHOKSSFCPWPGC-UHFFFAOYSA-N 319.342 1.334 0 1 DDAF Cc1nc(-c2ncc3c(N4CCOCC4)ccnc3c2O)n[nH]1 1911585647 WWCHORXNGKWFBI-UHFFFAOYSA-N 312.333 1.266 0 1 DDAF O=C1c2c(O)cc(O)cc2O[C@@H]2c3cc(O)c(O)cc3CO[C@H]12 13410913 JTMLRFRWRGEOLF-HZPDHXFCSA-N 316.265 1.724 0 1 DDAF biogenic Cn1c2c(c(=O)c3ccc4c(c31)OCO4)C[C@@H](O)C(C)(C)O2 14612952 KKFVJTACGUTIQR-LLVKDONJSA-N 303.314 1.342 0 1 DDAF biogenic CCCCNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C 618014258 OOMLRHLIUPWUKA-TYNCELHUSA-N 304.394 1.111 0 1 DDAF CC[C@H](C)O/C(O)=C1\C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@@]12O 299884939 USIPOTUOUREELX-CFGNASKGSA-N 317.341 1.818 0 1 DDAF CNS(=O)(=O)NCc1nc2ccc(OC(F)(F)F)cc2[nH]1 586942953 SADFKFWLZWQNMJ-UHFFFAOYSA-N 324.284 1.015 0 1 DDAF O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3c(O)nc(S)nc3[nH]1)C2 586888819 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QBKBFPVGVAASAD-LBPRGKRZSA-N 319.386 1.398 0 1 DDAF C[C@@H]1C(=O)O[C@@H]2C[C@H]3[C@H](CCC[C@H]3O)[C@]3(CCC(=O)OC3)[C@H]12 2356375493 FQIJIXDHDJNSIE-CLIHSAHISA-N 308.374 1.668 0 1 DDAF OCCNC1=C2N=c3ccc(Br)cc3=C2CCC1 100470815 SLIIMHLZLVBJCS-UHFFFAOYSA-N 307.191 1.210 0 3 DDAF COc1cc(-c2nnc(S(C)(=O)=O)o2)cc(OC)c1OC 28649024 YJNSWLXSRBGLNP-UHFFFAOYSA-N 314.319 1.166 0 1 DDAF Cc1occc1-c1nnc2sc(-c3cc(O)[nH]c(=O)c3)nn12 28712871 UJNRPBLHJLESDK-UHFFFAOYSA-N 315.314 1.815 0 1 DDAF CC(=O)Oc1c2c(cc3ccc(=O)oc13)C[C@H](C(C)(C)O)O2 2356488375 KAHYNQURROEWRV-LLVKDONJSA-N 304.298 1.793 0 1 DDAF COC(=O)C1=CC=C[C@H]2Nc3c(cccc3C(=O)OC)N[C@H]12 2356796299 NCGXMHGXUXJPHH-DGCLKSJQSA-N 300.314 1.717 0 1 DDAF Cc1cccc(NC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F)c1 29398970 USXXYPCKJWYAIA-VIFPVBQESA-N 318.251 1.455 0 1 DDAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@@H]21 2356872193 YQHCEPIVAVBWAO-KBUPBQIOSA-N 306.362 1.057 0 1 DDAF C[C@H]1CCc2c(sc3ncn([C@H](C)c4nnn[nH]4)c(=O)c23)C1 32590200 RNQDATQIMFLVSD-JGVFFNPUSA-N 316.390 1.705 0 1 DDAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](O)CO)N1 587825320 GYFABKQQSFVVEH-LKXWSVAYSA-N 304.159 1.517 0 1 DDAF COc1ccc(C(=O)NC(=O)N[C@H]2CN3CCC2CC3)cc1 13454162 ZFGNIPLBRCZXEE-AWEZNQCLSA-N 303.362 1.229 0 1 DDAF NS(=O)(=O)c1ccc2c(c1)C[C@H](NC(=O)C1CCCCC1)C2 13686402 PUAFUZDTMVHXBP-CQSZACIVSA-N 322.430 1.498 0 1 DDAF in-vivo COc1ccc(OC)c2c1CCN1C(=O)c3ccccc3[C@@]21O 169476642 MTFONUQQGGUXIO-GOSISDBHSA-N 311.337 1.909 0 1 DDAF O=C(Nc1cccc2c1C(=O)NS2(=O)=O)c1ccccc1 1857561034 DOQSCHLSVSXYAQ-UHFFFAOYSA-N 302.311 1.371 0 1 DDAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cn3)o2)nc1 27527301 YIOIBLVIGXIOMG-UHFFFAOYSA-N 306.329 1.972 0 1 DDAF in-vivo CC[C@H](OC(C)=O)[C@](C)(OC)[C@H](OC(C)=O)[C@H](C)C(=O)O 2356450003 FUJMBIYSLBNTQE-VVHPZPEWSA-N 304.339 1.386 0 1 DDAF CCCCCNC(=O)CCn1c(=O)[nH]c2ccsc2c1=O 2601730 OJYRFLIUZXVZTB-UHFFFAOYSA-N 309.391 1.448 0 1 DDAF CC1CCC(NC(=O)[C@H](C)n2ncn3cccc3c2=O)CC1 6799729 XFMVVPJBMBIZDU-CPCZMJQVSA-N 302.378 1.752 0 1 DDAF CCOC(=O)c1cnc2nc(COc3ccccc3)nn2c1O 8619706 LRHDCWWWLFOFHQ-UHFFFAOYSA-N 314.301 1.586 0 1 DDAF CC(=O)N1C[C@H]2C[C@H]1C(=O)N(CC1CC1)c1ccccc1O2 2356302227 PCXLOZYGNIFOKB-HIFRSBDPSA-N 300.358 1.811 0 1 DDAF CCC[C@@H](C(=O)NCC(=O)OC)N1C(=O)C[C@H]1c1ccccc1 28524792 GXWZCJWGZNRWIF-KBPBESRZSA-N 318.373 1.418 0 1 DDAF CO[C@@H]1[C@H](C)O[C@H](Oc2cccc3ccc(C)nc23)[C@H](O)[C@H]1O 2356550376 NHHUXSOGTKRKOI-XOPBCEHWSA-N 319.357 1.404 0 1 DDAF O=C(NC[C@@H]1CCCNC1)c1ccc(O)c2nc(C3CC3)[nH]c12 118662123 VCFNQZLCDVKCQD-SNVBAGLBSA-N 314.389 1.875 0 1 DDAF C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@]23CCN=N3)[C@]2(C)OC(=O)C=C[C@@]12O 72107898 NXBSDDNWWVRRLO-FFFIHXPLSA-N 320.345 1.155 0 1 DDAF CC1=NNC(=O)c2ccccc2C(=O)NN=C(C)c2cccc1n2 33931688 IYYBGAJZFWYCGA-UHFFFAOYSA-N 321.340 1.703 0 1 DDAF COC(=O)[C@H]1C[C@H]1[C@@H](NC(=O)[C@@H]1CCCN1)c1ccccc1 33363669 BXKVQCXMSHLPES-QPSCCSFWSA-N 302.374 1.405 0 1 DDAF COc1cc(F)c(-c2nc(SCC(=O)O)n[nH]2)cc1OC 219725294 ZXIHZWYBFNZUTA-UHFFFAOYSA-N 313.310 1.805 0 1 DDAF N#[N+]/C(=C(\O)CN1CCCC1=O)S(=O)(=O)c1ccccc1 138528345 GMKSEPSFZTUICR-ACCUITESSA-O 308.339 1.663 0 1 DDAF Cn1cc(CNCCc2c[nH]c3ccc4c(c23)CCNC4=O)cn1 43024410 OIODSGGCOMSLCE-UHFFFAOYSA-N 323.400 1.520 0 1 DDAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 587042909 NKXCAGJNMWWBEQ-QMMMGPOBSA-N 306.395 1.337 0 1 DDAF CC(=O)c1ccc(S(=O)(=O)n2nnc3ccccc32)cc1 1772614171 IVDHLOKLHOACSH-UHFFFAOYSA-N 301.327 1.871 0 1 DDAF CCCCN(C)c1c(N2CCC(C(=O)OCC)CC2)c(=O)c1=O 5034813 MXVNGBWNLXEHTP-UHFFFAOYSA-N 322.405 1.298 0 3 DDAF CN(C)C(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O 169710922 NYFDNXJOFHIKQH-UHFFFAOYSA-N 323.352 1.852 0 1 DDAF COc1ccc2ccccc2c1C(=O)N[C@@H](CC(=O)O)C(=O)O 28381047 UKXIBFDCQYTXSH-NSHDSACASA-N 317.297 1.506 0 1 DDAF C[C@]1(CNCCCNC2=NCCCN2)CCc2ccccc2O1 26580056 ZWEWVHDANSGTHH-GOSISDBHSA-N 316.449 1.689 0 1 DDAF O=C1CO[C@@H]2CN(Cc3ccncc3)C[C@@H]2N1c1ccccc1 2356671630 GEZPQRAZUKNUDK-DLBZAZTESA-N 309.369 1.698 0 1 DDAF CCNC(=O)[C@]1(C)CCN(C(=O)c2ccc(C(=O)OC)cc2)C1 61925810 KFXIKZBDOPDJRS-QGZVFWFLSA-N 318.373 1.462 0 3 DDAF Nc1c(C(=O)N2CCC2)nnc2c(-c3ncccn3)cccc12 66262362 XLORUPZGGVPUTH-UHFFFAOYSA-N 306.329 1.515 0 1 DDAF CC(=O)O[C@@H]1CCC(C)(C)[C@@H]2C=C[C@]3(O)CO[C@@H](O)[C@@H]3[C@]21C 38846769 GCCUVBSLSXJKHT-ZIQGKUQCSA-N 310.390 1.626 0 1 DDAF biogenic,in-vitro COC(=O)CN(C)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085784 PBCKYUWXWHFUNG-UHFFFAOYSA-N 318.285 1.315 0 1 DDAF Cc1cnc(N2CCC(C(N)=O)CC2)nc1NC[C@@H]1CCCO1 82203211 ZVUWAOSPXPSOPL-ZDUSSCGKSA-N 319.409 1.078 0 1 DDAF CC[C@@H](C)[C@@H](NC)C(=O)N[C@H](CC[C@H]1C=C[C@@H](N)C=C1)C(=O)O 238750439 ATAHFPOIIFBWFN-KJWHEZOQSA-N 323.437 1.040 0 1 DDAF COc1cc2c(cc1OCCCO[N+](=O)[O-])C(=O)[C@H](C)OC2 95564140 KKTSSLRRDHTVOH-VIFPVBQESA-N 311.290 1.774 0 1 DDAF CC(=O)O[C@@H]1C=C2C(=O)OC[C@]2(O)[C@]2(C)CCCC(C)(C)[C@@H]12 257515791 PSJFPRLDKNCZGQ-BQGCOEIASA-N 308.374 1.979 0 1 DDAF CCS(=O)(=O)c1ccccc1-c1nc2cc(N)ncc2[nH]1 586922648 QTYRWKMGPZPXKL-UHFFFAOYSA-N 302.359 2.001 0 1 DDAF O=C(O)CNCCNCc1nc2cc(Cl)c(Cl)cc2[nH]1 587228659 GBEHZKAOJJDCAC-UHFFFAOYSA-N 317.176 1.634 0 1 DDAF COC(=O)[C@@]1(C)CN(C)CC[C@@]12NCCc1c(C)ccnc12 963071401 RREIAUJGCIHDPW-SJORKVTESA-N 303.406 1.246 0 1 DDAF O=C(CN1CCC(O)CC1)[C@@](O)(c1ccccc1)C1CCC1 13825897 YPNAKAHVXIXRSE-GOSISDBHSA-N 303.402 1.700 0 1 DDAF NCCCCCCNC(=O)c1c(O)oc2ccccc2c1=O 19301081 VPDUBFFUZQNEQI-UHFFFAOYSA-N 304.346 1.748 0 1 DDAF COC(=O)/C=C/CNC(=O)C1CCN(C(=O)CC(C)C)CC1 169345859 PANCJFCTQIQVDD-SNAWJCMRSA-N 310.394 1.117 0 1 DDAF O=C1Nc2cc(Cl)ccc2[C@@]1(N1CCNCC1)C(F)(F)F 22027599 FMPIJHWDYDDVOJ-LBPRGKRZSA-N 319.714 1.955 0 3 DDAF COc1ccc2c3c1O[C@H]1[C@@H](F)C=C[C@@]4(O)[C@H](C2)NCC[C@]314 102958142 TZHVOBGLYHLKNY-UWIRNFLKSA-N 303.333 1.251 0 1 DDAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@@H](O)[C@@H](O)[C@@H]2O 118917912 ZJJZXQPBUPEDOI-IMSMLDOTSA-N 324.461 1.693 0 3 DDAF c1ccc2c(c1)nnn2Cc1cn(-c2ccc3[nH]ncc3c2)nn1 63298544 SODGZPDNROVASD-UHFFFAOYSA-N 316.328 1.937 0 1 DDAF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@@H]3O)[C@H](OC(C)=O)[C@H]12 15056226 NTNAJFSANOMNAS-KIRIIANNSA-N 306.358 1.897 0 1 DDAF biogenic CC[C@@H](C)CNC(=O)c1nc(-c2cnccn2)nc(O)c1O 84704488 DNDCERUIWMANHD-MRVPVSSYSA-N 303.322 1.121 0 1 DDAF O=C(O[C@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1C2=O)N1CCOCC1 199218748 FGLHUVODFRPPGE-RQJABVFESA-N 308.378 1.245 0 3 DDAF Cc1cnc(N2C[C@@H](C)O[C@H](C)C2)nc1N[C@H]1CCSC1=O 82203432 QOXZUXWVLJBSKC-UTUOFQBUSA-N 322.434 1.843 0 1 DDAF CNC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C 194855198 AGRUAOWCMFFFHK-BYNSBNAKSA-N 302.374 1.441 0 1 DDAF NC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081403 CFGAIZBWTPULLD-SECBINFHSA-N 305.359 1.741 0 1 DDAF CO[C@@H]1CC[C@@]23c4cc5c(cc4CN(C[C@@H]2O)[C@H]3C1)OCO5 238766071 OFWKNXOJPAYNFO-HSHDSVGOSA-N 303.358 1.411 0 1 DDAF COc1nc(N)nc2c1nnn2C12CC3CC(CC(C3)C1)C2 95558756 UXAABYVHWWLAHG-UHFFFAOYSA-N 300.366 1.737 0 1 DDAF CN1CCC2=CC[C@@H]3O[C@H](O)c4cc5c(cc4[C@@H]3[C@@H]21)OCO5 257420234 FUVJDWFLSZRIQX-SJWGOKEGSA-N 301.342 1.923 0 1 DDAF O=C(O)C[C@@H](O)Cc1nc2ccc(Br)c(O)c2[nH]1 586892209 UFBWJCZHVFXSJY-YFKPBYRVSA-N 315.123 1.409 0 1 DDAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H](c1ncccc1O)CC3 587557581 KZDQORFKGRLVOL-VIFPVBQESA-N 310.313 1.809 0 1 DDAF Nc1cccc(O)c1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 587250455 OZSGVGHXEOFUHC-UHFFFAOYSA-N 304.331 1.165 0 1 DDAF O=C1C[C@@H](C[C@@H](O)[C@@H](O)CO)Oc2c1ccc1c2CCCC1 587533379 QLEFSBISSZIFFM-XZJROXQQSA-N 306.358 1.003 0 1 DDAF N=c1[nH]c2nc([C@@H]3COc4ccccc4O3)nc-2c(Cl)[nH]1 586919162 YQZBURWLNUMPJZ-QMMMGPOBSA-N 303.709 1.883 0 1 DDAF COCCCNc1nc(N)nc2ccn(Cc3ccccn3)c12 1772582440 MEGBKSHOLDSXOU-UHFFFAOYSA-N 312.377 1.905 0 1 DDAF CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)C(N)=O 1634814 CFCPJSXDMKZEEG-UHFFFAOYSA-N 317.386 1.137 0 1 DDAF Cc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1 6523117 GBMQKZSGGJRJQY-UHFFFAOYSA-N 322.386 1.271 0 1 DDAF CC1CCN(C(=O)CN2C(=O)CSc3ncccc32)CC1 6802367 MYNXBGFZSWPUDD-UHFFFAOYSA-N 305.403 1.779 0 1 DDAF CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)Cc3ccccc3)C[C@@H]1N2C 101660795 PQJZUIOEFRGPGF-YVSFHVDLSA-N 317.385 1.939 0 1 DDAF O=C(C1CC1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2cncnc2)cc1 100107462 SURRSBGQMWTHJI-PIIMJCKOSA-N 320.396 1.820 0 1 DDAF O=C(NC(Cc1c[nH]c2ccccc12)=C(O)O)[C@@H]1CCCN1 100387924 CEDMMEVZRAYFMB-ZDUSSCGKSA-N 301.346 1.864 0 1 DDAF endogenous,in-vitro COC(=O)C(=O)CC(=O)c1cc2cc3c(cc2n1C)OCO3 101021220 PTGGRIAREFSCEG-UHFFFAOYSA-N 303.270 1.222 0 1 DDAF CO[C@@H]1C=CC2=CCN3C(=O)Cc4cc5c(cc4[C@@]23C1)OCO5 2356414572 ZOMCRJXCTCOYFV-FZKQIMNGSA-N 311.337 1.910 0 1 DDAF O[C@H]1C=C[C@@H](NCc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H]1O 28471730 HBOGTVGMKJOXLA-FCGDIQPGSA-N 311.381 1.464 0 1 DDAF CCNc1nc(-c2cncc(OC)n2)cc2ncn(C)c(=O)c12 115624338 NBYGEUXGAXWMHX-UHFFFAOYSA-N 312.333 1.226 0 1 DDAF O=C1[C@H](O)[C@H](c2ccccc2)[C@H]([C@H](O)c2ccccc2)N1CO 2356639894 IGKMPEWKMBHEPH-QBPKDAKJSA-N 313.353 1.025 0 1 DDAF CNC(=O)C[C@H]1C(=O)N(c2ccc(OC)cc2)C[C@@H]1CSC 61923629 OSYSPULOSICWNG-BXUZGUMPSA-N 322.430 1.773 0 3 DDAF O=C(O)c1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)O)c1 195469486 ISABKYQVAFBZOM-MNUQUWEESA-N 301.298 1.846 0 1 DDAF Cc1cnc(N2CCC(C(N)=O)CC2)nc1NC1CCCC1 82202960 IQGWLXFUVKOSDQ-UHFFFAOYSA-N 303.410 1.841 0 1 DDAF CC(=O)N(C)[C@H]1C[C@@H](c2ccccc2)N(C(C)=O)C[C@H]1CO 199387987 KBNYBFRDDRDOGC-ULQDDVLXSA-N 304.390 1.435 0 3 DDAF CC(C)[C@]12CC[C@](C)(O1)[C@H]1CC[C@@](C)(S(=O)(=O)O)[C@@H]1[C@H]2O 238781260 PBDNFCSOADCJKH-UJOWSUJOSA-N 318.435 1.998 0 1 DDAF CC(=O)O[C@@H]1C[C@@](C)(O)C2=C1[C@H](C)C[C@@H]1OC(=O)[C@H](C)[C@H]1C2 238766300 QUPCKACZDGAAHD-OFSCMPQBSA-N 308.374 1.977 0 1 DDAF CSCCCN1CC[C@@]2(O)CCN(c3ncccn3)C[C@H]2C1 91593199 ABTYYVXFWDJOIK-GDBMZVCRSA-N 322.478 1.493 0 1 DDAF Cc1cccc(NC(=O)CSC(=S)N[C@H]2CCOC2=O)c1 96929088 ZLCLGDRKRFUJFS-NSHDSACASA-N 324.427 1.857 0 1 DDAF C[C@]1(O)CN(Cc2ncc[nH]2)CC[C@@H]1Oc1cccc(F)c1 257226194 FJNXPYJJTXUUCK-HOCLYGCPSA-N 305.353 1.953 0 1 DDAF CO[C@H]1CN(Cc2nc3ccccc3n2C)C[C@@]12CCCO2 299850718 JIVXHORYIIQRQX-RDJZCZTQSA-N 301.390 1.953 0 1 DDAF Cc1cccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12 587202775 GTELUXUHFUPIHZ-GFCCVEGCSA-N 302.378 1.950 0 1 DDAF COC(=O)[C@@H]1C(C)(C)CC(=O)C[C@]12NCCc1ccc(O)cc12 963344094 YKEPOCADPAUCAJ-CRAIPNDOSA-N 317.385 1.912 0 1 DDAF O=C(O)c1ccccc1OCCn1cnc2c1NC=NC[C@H]2O 13807512 ROJINXWZZMSWRW-LLVKDONJSA-N 316.317 1.148 0 1 DDAF CC(C)(C)NC[C@H](CO)c1ccc(O)c(NS(C)(=O)=O)c1 169327394 AVAURCWJIFSKJB-LLVKDONJSA-N 316.423 1.228 0 1 DDAF COc1ccc(OC)c(NS(=O)(=O)[C@@H]2CCCC[C@H]2O)c1 103205658 WGLFIGPCEVWLQD-TZMCWYRMSA-N 315.391 1.749 0 1 DDAF Cc1nc(C(=O)Nc2cccc([C@@]3(C)COCC(N)=N3)c2)co1 113657760 YGNQIPLXHYPNNV-MRXNPFEDSA-N 314.345 1.838 0 1 DDAF CC(=O)O[C@H](C)CCC[C@](C)(O)[C@@]1(O)C=C[C@](C)(O)CC1 2356322929 DKYBGLSJLWUJOV-SYAUCNOPSA-N 300.395 1.691 0 1 DDAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)NCCCC3)C(=O)O1 27428575 CAKZWQQKHLZXSE-AWEZNQCLSA-N 303.362 1.896 0 1 DDAF O=C(NC[C@@H]1OC[C@@H](NC2CCCC2)[C@@H]1O)c1cccs1 2356617651 LWVLDTIPAXVRJG-DYEKYZERSA-N 310.419 1.138 0 1 DDAF COc1ccc2c(c1)nc1n2[C@H](CNC2CCOCC2)COC1 2356630251 HYVLGVPDCLALJA-CYBMUJFWSA-N 317.389 1.885 0 1 DDAF C[C@H]1C[C@@H](O)C[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1 82123061 BGBCTXXTDYWYHE-VVUYAAESSA-N 308.330 1.498 0 1 DDAF CCCCc1nc2nc(N3CCC[C@@H](O)C3)ccc2[nH]c1=O 82231357 VFMBHNYUXLBBEE-LLVKDONJSA-N 302.378 1.622 0 1 DDAF CN1C[C@H]2CC[C@H]1C[C@@H]2OC(=O)n1c(=O)[nH]c2ccccc21 253690056 CNSLUQQNSJGBTG-SUNKGSAMSA-N 301.346 1.797 0 1 DDAF N=C(N)c1ccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2c1 587259563 FCIHYOKJAQDDTR-LBPRGKRZSA-N 322.372 1.188 0 1 DDAF COC[C@@]1(CC(C)=O)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963027495 OIJFXQDQEFHMTP-YVEFUNNKSA-N 302.374 1.561 0 1 DDAF CCCCNc1nc(N)nc(C)c1CCCN1CCNCC1 1772624151 UMHLGGRLKZUTHZ-UHFFFAOYSA-N 306.458 1.417 0 1 DDAF O=S(=O)(NCc1ccccc1)c1ccc2c(c1)CNCC2 19672165 GTRRHOYVFDYBGU-UHFFFAOYSA-N 302.399 1.811 0 1 DDAF NC1=C2C(=O)N(Cc3ccco3)C(=O)C[C@@H]2c2ccccc2O1 206392105 JSYPZOBZCBJQBX-GFCCVEGCSA-N 310.309 1.885 0 3 DDAF COC(=O)c1cnn(-c2nc(=O)c3ccc(F)n3[nH]2)c1C1CC1 1857578656 KEYRGGYDKXKVLZ-UHFFFAOYSA-N 317.280 1.011 0 1 DDAF CC(=O)N1CC[C@](C)(O)[C@H](NC(=O)C2CC2)[C@@H]1c1ccccc1 2356289675 XSTJJDIJIGJEOD-JZXOWHBKSA-N 316.401 1.626 0 1 DDAF NC(=O)c1cnc(NCCO)c2cc(Br)sc12 103234584 NURIRNPCILKLBH-UHFFFAOYSA-N 316.180 1.562 0 1 DDAF C[C@@H](C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)n1cccc1 2356720917 NQAOSUDRUCMOQL-ZNMIVQPWSA-N 311.385 1.857 0 1 DDAF COc1ccc([Si](C)(C)c2ccc(OC)c(O)c2)cc1O 210387429 NSDKKIZHXPILJX-UHFFFAOYSA-N 304.418 1.938 0 1 DDAF COc1cc(OC[C@H](O)C(C)(C)O)c2ccc(=O)oc2c1OC 14776264 KCZWXTGYMAOLIJ-LBPRGKRZSA-N 324.329 1.321 0 1 DDAF biogenic CCCCCC[C@@H]([C@@H](C)O)n1cnc(C(=O)NC[C@@H](C)O)c1 40505706 NWOHPQOUERSWTF-NFAWXSAZSA-N 311.426 1.886 0 1 DDAF O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3c(c1)OCO3)[C@H]1C=C[C@H]2[C@H]2C[C@H]21 195418618 YYWXQLYAGFRUQP-CVYVPXSGSA-N 309.321 1.973 0 1 DDAF CCC(CC)CNc1c2n(c(=O)n(CCOC)c1=O)[C@@H](C)CN2 82211998 DDNZGBYPKSORBV-NSHDSACASA-N 324.425 1.491 0 1 DDAF CC(C)[C@@H]1Cn2c(c(NC(=O)C3CC3)c(=O)n(C(C)C)c2=O)N1 82206835 XKUWWYFEIDBESP-NSHDSACASA-N 320.393 1.390 0 1 DDAF CCOC(=O)[C@@H]1[C@H](C(=O)O)CN(C)[C@H](C)[C@]1(O)c1ccccc1 224029898 VRJCHXUIDSFBMX-CVGURMSBSA-N 321.373 1.088 0 1 DDAF CN1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccn1 95894193 WCINXDGGQRWIST-ZACQAIPSSA-N 309.369 1.501 0 1 DDAF Cc1cc(C(=O)Oc2cc(O)cc(O)c2CC(=O)O)ccc1O 238783025 YQJGNDLMPFXISW-UHFFFAOYSA-N 318.281 1.958 0 1 DDAF CCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CC 95894805 VSIVZVLAUDCIRJ-KEYYUXOJSA-N 302.374 1.509 0 1 DDAF C[C@]12C=C[C@@H]([C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)[C@@](C)(O)C2=O 263590550 VBQRHVGJRWOHMT-HHDFAXHISA-N 311.337 1.318 0 3 DDAF COc1cc([C@@]2(O)CN3CCCC[C@H]3CO2)cc(OC)c1OC 299847179 VCPFDGRYQKWDAY-SUMWQHHRSA-N 323.389 1.742 0 1 DDAF CCOC(=O)C[C@H]1CNC(=O)c2ccc(Br)n21 653797713 AFMGSSCZMDRLCY-ZETCQYMHSA-N 301.140 1.488 0 1 DDAF CCOC(=O)[C@@H]1CC[C@H](C)c2cc3c(O)nc(O)nc3nc21 587558695 CEDINFCNXHRXDK-JGVFFNPUSA-N 303.318 1.980 0 1 DDAF Nc1ncc(-c2nc3ccc(Br)nc3[nH]2)c(O)n1 587253106 ARCXMPYEPUOZHX-UHFFFAOYSA-N 307.111 1.465 0 1 DDAF COC[C@@]1(C2CCOCC2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962901859 UEOIGYORCPQDLB-RDJZCZTQSA-N 323.364 1.693 0 1 DDAF CC(C)NC(=O)N1CCN2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 5413805 IWTRKOFSPZEMHS-ZDUSSCGKSA-N 316.361 1.257 0 1 DDAF biogenic CS(=O)(=O)N1CCc2ccc(NC(=O)[C@H]3CCCO3)cc2C1 11818281 SNWHJLHRQAHINM-CQSZACIVSA-N 324.402 1.122 0 3 DDAF CN1Cc2ccccc2N(C[C@@H](O)C(F)(F)F)CCC1=O 205132082 BNTYUKKLXPBXSO-GFCCVEGCSA-N 302.296 1.778 0 1 DDAF COc1cc2c(c(OC)c1OC)CCN[C@@H]2C1=C(O)COC1=O 102918904 XQKKBTCAEOOLNW-ZDUSSCGKSA-N 321.329 1.268 0 1 DDAF CC(C)[C@H]1C(=O)N[C@H](CO)C[C@@H]2C(=O)Nc3cccc(c32)N1C 105565332 KYWSVMSQMZBSDV-PGUXBMHVSA-N 317.389 1.064 0 1 DDAF C[C@@H]1CC[C@H]2[C@@]3(C)C[C@@]45C[C@]21O[C@@]4(O3)[C@@]1(O)CO[C@@H](C1)C5=O 2356325366 OMYJHQHPTYBHRZ-AOOJLLLTSA-N 306.358 1.170 0 1 DDAF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCNCC1)=N2 101761223 HFOKVWYXXVXFCG-JOCHJYFZSA-N 324.406 1.067 0 1 DDAF O=C1C[C@@H](O)[C@H]2OCC/C(=C\COCc3ccccc3)[C@H]2O1 27185560 VLZUAYCDIQBIGM-VVHWWARNSA-N 304.342 1.595 0 1 DDAF C[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O 27518211 RISACPRBCPWNOW-GXTWGEPZSA-N 318.373 1.200 0 1 DDAF COc1cc([C@@H]2C(=O)O[C@@H](c3ccc(O)cc3)[C@@H]2O)ccc1O 2356510705 IURPCPWDIFQANJ-XHSDSOJGSA-N 316.309 1.849 0 1 DDAF OC[C@H](C1CC1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1 2356829134 IVFRBVSPAOYOOK-HUUCEWRRSA-N 307.781 1.838 0 1 DDAF O=C(C1CCCC1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1 63527411 NPPIQGFXYSTDKQ-LSDHHAIUSA-N 300.406 1.952 0 1 DDAF COc1ccc([C@]2(O)COc3cc(O)ccc3C2=O)c(OC)c1 213516263 ITWVCZGLHWNQIQ-QGZVFWFLSA-N 316.309 1.872 0 1 DDAF COc1cc(COc2cc(N)nc(N)n2)cc(OC)c1OC 49089883 FQPLKBGCLFVAAZ-UHFFFAOYSA-N 306.322 1.246 0 1 DDAF CC(=O)OCC[C@H](CNC(=O)/C=C/c1ccccc1)OC(C)=O 138921258 NLCIDGNBGRMIGH-ROJDOSBLSA-N 319.357 1.701 0 1 DDAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCC4)ccnc32)C[C@H]1O 40457057 UWZXMAXGONMFMT-HZSPNIEDSA-N 318.377 1.427 0 1 DDAF CCCCc1nc2nc(N3CCC[C@H]3CO)ccc2[nH]c1=O 82231472 QVGUBTOHIFHMBT-NSHDSACASA-N 302.378 1.622 0 1 DDAF COc1cc2c(cc1OC[C@H](O)CN(C)C)C(=O)[C@H](C)OC2 96908380 WTGRPMDKLXBYBZ-CMPLNLGQSA-N 309.362 1.098 0 1 DDAF COCCN1CC[C@]2(CN(Cc3ccccn3)C[C@@H]2C)C1=O 299842362 NJZIZFDVIZNPTF-WMLDXEAASA-N 303.406 1.398 0 1 DDAF COc1cc2c3c(c1)O[C@](c1ncnn1C)(C1CC1)[C@@H](C2)C3=O 587432858 SHFFRHWVFNGZJE-YVEFUNNKSA-N 311.341 1.877 0 1 DDAF N=C(N)c1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2c1 586923955 BPMXMNHHPITIHY-UHFFFAOYSA-N 306.391 1.704 0 1 DDAF CS(=O)(=O)/C=C/c1nc2c(F)cnc(Br)c2[nH]1 586925875 JVXGTTPEURZJAV-NSCUHMNNSA-N 320.143 1.875 0 1 DDAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3nc(N)ncc3[nH]2)cc1 587787002 UBIPYGZEBSFEDF-WDEREUQCSA-N 309.329 1.879 0 1 DDAF Nc1n[nH]c2cc(NC(=O)N[C@H](CO)c3ccccc3)ncc12 1772647431 JIXRLALPFQBVPI-GFCCVEGCSA-N 312.333 1.395 0 1 DDAF COc1ccc(/C=C/C(=O)NCCCCNC(=N)N)cc1OC 1554509 CCZXUYRSGKPBHZ-SOFGYWHQSA-N 320.393 1.096 0 1 DDAF C[C@H]1CCCCN1S(=O)(=O)CCNC(=O)c1ccccc1 4940865 HORIXEKDLJRKAX-ZDUSSCGKSA-N 310.419 1.621 0 3 DDAF CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)CC1 103229716 VJMHCEGFLYQVFN-UHFFFAOYSA-N 322.386 1.266 0 1 DDAF Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1[C@H](O)c1ccccc1 25963161 YWQVTKJCJCEWGL-MRXNPFEDSA-N 309.325 1.311 0 1 DDAF CC(=O)O[C@@H]1C=C2C(=O)O[C@@H](O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12 28873103 AXYROLCKVUMFEF-ZMNIPVBYSA-N 324.373 1.297 0 1 DDAF CS(=O)(=O)N1CCC2(CC1)CN(Cc1nccs1)C2 64587499 OTNCAAWQLXFHPO-UHFFFAOYSA-N 301.437 1.001 0 1 DDAF O=C1C(=O)N2CCc3ccccc3[C@H]2CN1C(=O)C1CCCC1 73219094 MLHPBHDDAQIHNA-OAHLLOKOSA-N 312.369 1.671 0 1 DDAF COc1c2c(c3oc(=O)ccc3c1OC)O[C@@H](C(C)(C)O)CO2 14683753 CWLINRWSQJGKGK-SECBINFHSA-N 322.313 1.721 0 1 DDAF biogenic O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)OC1CCCCC1 195412101 JHNKUIWLRMEDGB-OXHZDVMGSA-N 318.373 1.810 0 1 DDAF Cc1ccc(N2CC[C@H]3O[C@@H](C(=O)N4CCCO4)CC[C@H]32)nn1 96065538 IADPQJJNDFYSAI-MGPQQGTHSA-N 318.377 1.075 0 1 DDAF CC(C)c1[nH]cnc1C=c1nc(O)c(=Cc2ccccc2)nc1O 254144320 JQIBVDVROLTGJK-UHFFFAOYSA-N 322.368 1.392 0 1 DDAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(F)cc(F)c2[nH]1 587202012 AGGMEQOSRCHJSO-NSHDSACASA-N 324.331 1.920 0 1 DDAF C[C@H](CCc1nc2ccc(S(N)(=O)=O)cc2[nH]1)CC(=O)O 587962867 JZTSWXKJGRNYHO-MRVPVSSYSA-N 311.363 1.254 0 1 DDAF Cc1nn(Cc2nc3cc(N)ncc3[nH]2)c(C)c1Br 586978795 HWLIRUXBOWFFCY-UHFFFAOYSA-N 321.182 2.164 0 1 DDAF COC(=O)C[C@]1(C2CC2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963522549 FJQMOMGVFPZWNA-YVEFUNNKSA-N 319.357 1.468 0 1 DDAF COc1ccc(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)c1 13444447 RRBAAJBNIJBAEA-UHFFFAOYSA-N 300.318 1.958 0 1 DDAF C/C=C1/C[C@H]2[C@@H](OC)Nc3cc(O)c(OC)cc3C(=O)N2C1 14767932 UQVNRKBFAXNOGA-OHLDGCSVSA-N 304.346 1.960 0 1 DDAF O=C1[C@H]2CSCN2C(=O)CN1CCc1c[nH]c2ccccc12 15968424 UEOYYCHBYVZOLW-CQSZACIVSA-N 315.398 1.454 0 1 DDAF biogenic CC(=O)N1C[C@H]2[C@@H](C3CCN2CC3)N(C(C)=O)c2ccccc21 2502923 PSMSESDSYNREIH-ZWKOTPCHSA-N 313.401 1.869 0 1 DDAF CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN 29047596 PAYGGRIFYBKVNJ-SUMWQHHRSA-N 304.390 1.543 0 1 DDAF OCC=C1CN2CC[C@]34c5ccccc5N[C@@H]3[C@H](CO)[C@H]1C[C@@H]24 2356536375 TWZXGHUORNLMGZ-RMIBSVFLSA-N 312.413 1.354 0 1 DDAF Cc1cccc(NC(=O)[C@@H](CC(=O)O)NC(=O)C(F)(F)F)c1 29398967 USXXYPCKJWYAIA-SECBINFHSA-N 318.251 1.455 0 1 DDAF CCCCNC(=O)[C@@](Cc1ccco1)(NC(C)=O)C(=O)OCC 34467321 VINQVROPACZGQT-MRXNPFEDSA-N 324.377 1.176 0 1 DDAF O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)Cc1ccccn1 45353432 MKLQBCOPDOCXHS-OAHLLOKOSA-N 307.353 1.494 0 1 DDAF C[C@H](c1ccncc1)N1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@H]3C1=O 252486348 IZTDDJXWSQKAAY-OKWUCSIUSA-N 300.314 1.009 0 1 DDAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCC1CCC1 618014060 BMQXWLPINQXMKJ-GHJWDPDVSA-N 316.405 1.111 0 1 DDAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc(C(N)=O)cc3[nH]2)c1 587260255 OOURBRVGHICOIG-LBPRGKRZSA-N 323.356 1.003 0 1 DDAF CCOC(=O)[C@@]1(C)CCc2nc3nc(O)nc(O)c3cc2C1 587559885 OGPZHQPAOYPXBE-HNNXBMFYSA-N 303.318 1.494 0 1 DDAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587234679 HWJXKBAKNCLRTR-QWHCGFSZSA-N 313.405 1.164 0 1 DDAF COCCN(C)c1ccc([C@H]2c3c(cnn3C)CCN2C)cn1 963955924 TVLNOWLDFJJUCQ-INIZCTEOSA-N 315.421 1.475 0 1 DDAF CO[C@H]1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1 13379003 IDTBQXSKCCAGNA-UONOGXRCSA-N 306.318 1.049 0 1 DDAF biogenic CC(C)=CCC(=O)N=c1ccn([C@@H]2CC[C@@H](O)[C@H](C)O2)c(O)n1 2356326194 VKIZUBUJNUDRII-ZOWXZIJZSA-N 321.377 1.431 0 1 DDAF O=C(CCCc1ccccc1)N[C@H]1CCCCN(CCO)C1=O 3801458 QISJOPWJMTUOOH-INIZCTEOSA-N 318.417 1.499 0 1 DDAF CO[P@](=O)(CC[C@@H](N)C(=O)O)Oc1ccc(C(=O)O)cc1 113013460 SZZDSBRWNYOCNQ-LADRHHBVSA-N 317.234 1.405 0 1 DDAF Nc1nc(-c2ncc[nH]2)c2cnn(Cc3ccccc3F)c2n1 29046267 DCRYBLZMIAJHMU-UHFFFAOYSA-N 309.308 1.986 0 1 DDAF Fc1cc(F)c(F)c([C@H]2Cc3n[nH]c(-c4nnn[nH]4)c3C2)c1 40939214 HJLIOQAZIYHNGR-RXMQYKEDSA-N 306.251 1.890 0 1 DDAF CCc1nc(C(=O)N[C@H](C)C(=O)NCc2ccco2)cs1 82070530 OILRXLOVXPHOGO-SECBINFHSA-N 307.375 1.733 0 1 DDAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cnc(Cl)[nH]c-2n1 587202602 DXSLSSCYLJCGFM-SSDOTTSWSA-N 324.772 1.037 0 1 DDAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3nc(N)ncc31)O2 587392352 YBUKDNFXDFKNQU-QGZVFWFLSA-N 310.357 2.146 0 1 DDAF NC(=O)C1=N[C@H]2C=CC=CN2[C@H]1c1cccc(CCC(=O)O)c1 1857758653 BIWNPKVGUHOHQH-CJNGLKHVSA-N 311.341 1.396 0 1 DDAF Cc1c(C[C@@H](C)O)c(=O)oc2cc(O[C@@H](C)C(=O)O)ccc12 2481321 TWAZIGQBBMCLCX-SCZZXKLOSA-N 306.314 1.877 0 1 DDAF COc1ccc(C=CC(=O)O[C@@H]2CC[C@H](O)[C@H]2O)cc1OC 2356307963 HAHRBNYTEVACNJ-NORZTCDRSA-N 308.330 1.144 0 1 DDAF CC[C@H](C)NCC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1 27886777 AEAYRQTZTJRUON-NSHDSACASA-N 302.378 1.627 0 1 DDAF CCCCCn1c(Br)nc2c(=O)[nH]c(N)nc21 27084228 WKWRCLFWWKOABU-UHFFFAOYSA-N 300.160 1.655 0 1 DDAF CCN(CC)C[C@@H](Cn1cncn1)NCc1ccc(OC)cc1 66078333 XNHMCMLVSHWOSP-INIZCTEOSA-N 317.437 1.787 0 1 DDAF CC(C)(C)S(=O)(=O)N1Cc2ccc(CO)cc2[C@H]1CCO 61943335 BTCMUPDPASDDRI-CQSZACIVSA-N 313.419 1.546 0 3 DDAF CC(C)C[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H]1COCC1=O 26148388 BEIIEAZQZQTIFA-UONOGXRCSA-N 324.421 1.182 0 1 DDAF Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CC2)s1 66113405 POWXBKKGFQURRD-UHFFFAOYSA-N 300.276 1.741 0 1 DDAF CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CCN(CC(C)C)CC1 61924309 ODQGJFFWMQXOKZ-GOEBONIOSA-N 323.481 1.728 0 3 DDAF O=C(NCc1ccc(F)cc1)c1c(O)c2ncsc2[nH]c1=O 35010313 JRMROMLETGVPKA-UHFFFAOYSA-N 319.317 1.759 0 1 DDAF NS(=O)(=O)c1ccc([C@@H]2NCCc3cc(O)ccc32)cc1 84670969 UCPBPGUNLAWUOV-HNNXBMFYSA-N 304.371 1.275 0 1 DDAF CCC(=O)Nc1ccc(C[C@H](N)C(=O)O)c(CCC(=O)O)c1 299827030 OONXSSTYJQJGLD-LBPRGKRZSA-N 308.334 1.007 0 1 DDAF Nc1cc(-c2nc3c(O)nc(S)nc3[nH]2)ccc1CC(=O)O 587250122 HUWZRXBEIKPRRC-UHFFFAOYSA-N 317.330 1.224 0 1 DDAF CCn1c(=O)c2[nH]c(C(C3CC3)C3CC3)nc2n(CC)c1=O 12405425 ZJXAVIPUKBSBDL-UHFFFAOYSA-N 302.378 1.830 0 1 DDAF COc1cccc(C(=O)CS(=O)(=O)c2nnc(C)s2)c1 169327193 JCLVVCWXASMKNP-UHFFFAOYSA-N 312.372 1.512 0 1 DDAF CC1=C[C@@H](O)N(CCCCNC(=O)/C=C/c2ccccc2)C1=O 28969844 BJWYJZGECNLLCG-OAGJVSPASA-N 314.385 1.703 0 1 DDAF Cc1oc([C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)O)c(C)c(=O)c1C 2356594779 ZOMYXKHCXGHGJT-UAZSFQMZSA-N 324.373 1.955 0 1 DDAF N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2cccc3ccccc23)C1 38315920 QAHGNZYFTSTHIG-RHSMWYFYSA-N 314.341 1.281 0 1 DDAF c1cnc(N2CCO[C@@H]3CN(Cc4ccoc4)C[C@@H]3C2)nc1 96082319 NLZOTIZALODSFP-HUUCEWRRSA-N 300.362 1.407 0 1 DDAF O=C1CC[C@H](C(=O)Nc2nc(-c3cccs3)cs2)NN1 618013226 KMEFVWSJCKBTTE-SSDOTTSWSA-N 308.388 1.593 0 1 DDAF CCOc1n[nH]c(-c2nc3c(N)ncnc3[nH]2)c1Br 586979695 HYVPJOFZTJGNDD-UHFFFAOYSA-N 324.142 1.486 0 1 DDAF COc1cc(C)ccc1OCc1nc2c(O)nc(N)nc2[nH]1 587564228 GTHUHWUNNUFHHW-UHFFFAOYSA-N 301.306 1.537 0 1 DDAF COC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OC 5605562 BNKOHWLXGAGMAQ-QXEWZRGKSA-N 316.379 1.364 0 1 DDAF in-vitro OC[C@@H]1[C@H](O)C[C@H](NC2CCC2)[C@@H]1Cc1ccnc(C2CC2)n1 2356319372 BTALCSHUJYJJAI-LTIDMASMSA-N 317.433 1.397 0 1 DDAF CNCc1nn2c(=O)c3cnn(-c4ccccc4)c3nc2s1 103219971 XTDYTSCDSJOFFT-UHFFFAOYSA-N 312.358 1.209 0 1 DDAF CCCNC(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccccc1F 2356300787 RNMPJUPDUPMRHP-GJZGRUSLSA-N 321.396 1.603 0 1 DDAF NCCNC(=O)c1cc(-c2ccccc2)sc1NC(N)=O 40380660 RNWYIAWCONJCSS-UHFFFAOYSA-N 304.375 1.594 0 1 DDAF CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1O 45302603 SIFFIYSVAPJNMB-UHFFFAOYSA-N 304.350 1.735 0 1 DDAF C=C(C=O)[C@@H]1CC[C@H]2C(=O)c3cc(O)ccc3O[C@@]2(O)C1=O 15251926 OWPIQJAXQUDFDL-KNHMANMVSA-N 302.282 1.006 0 1 DDAF biogenic CNCc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1 40835572 PGQAXYKKNVIDMC-UHFFFAOYSA-N 304.375 1.724 0 1 DDAF COCCN1C[C@@H]2[C@@H](C1)[C@H](OC)CCN2Cc1cccc(C)n1 299842528 HTTLQQGZQPWCPY-KZNAEPCWSA-N 319.449 1.558 0 1 DDAF CCNC(=O)CCc1nc2cc(OC)c(C(=O)OC)cc2[nH]1 587229743 CIGTWHMZUFIBBY-UHFFFAOYSA-N 305.334 1.427 0 1 DDAF COc1cc2c3c(c1)O[C@]1(CN=CNc4[nH]cnc41)[C@@H](C2)C3=O 587437052 CJBPTSQZLBHKKL-MGPLVRAMSA-N 310.313 1.515 0 1 DDAF COC(=O)[C@@]1(/C=C(\C)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445138 XIWPQKZBBWXATB-DIXQKRHNSA-N 318.325 1.905 0 1 DDAF Cn1nc(-c2nc3cncc(Br)c3[nH]2)c(F)c1O 587155637 NBXAQDJHILVQDB-UHFFFAOYSA-N 312.102 1.966 0 1 DDAF CCN1CC[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)[C@@H](C)C1 962924434 SBXAJQFXXXJKLI-XNJJOIOASA-N 306.381 1.982 0 1 DDAF O=C(O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)NCCc1cccc(Cl)c1 13153691 FMBYMQRKBYIBDA-RFQIPJPRSA-N 321.760 1.653 0 1 DDAF O[C@H]1CN(Cc2cccc(F)c2)CC[C@@H]1NCc1ccccn1 208493230 IRUZLWVVKQEDFF-ROUUACIJSA-N 315.392 1.946 0 1 DDAF N=c1[nH]cc(N2CCN(c3cccc(Cl)c3)CC2)c(=N)[nH]1 1857596083 VTPXGEYQTXQPDX-UHFFFAOYSA-N 304.785 1.282 0 1 DDAF COc1ccc2nc(CO[C@@H]3CN(C(C)=O)C[C@@H]3F)[nH]c2c1 2356301856 GUYVZFPAFRPJQN-SMDDNHRTSA-N 307.325 1.657 0 1 DDAF CC(=O)N1CC=C[C@@]1(CC(C)C)C(=O)NCc1ccccn1 7992707 WPCGHEHQWKUEHK-QGZVFWFLSA-N 301.390 1.901 0 1 DDAF Cc1cc(=O)[nH]c(=O)n1[C@H]1C=C[C@@H](OC(=O)c2ccccc2)C1 103300372 WUBPOBJNEUHUTE-UONOGXRCSA-N 312.325 1.572 0 1 DDAF CC(C)NC[C@H](O)COc1ccc(OCn2cccn2)cc1 27558403 YGKSUIUDAFBILH-AWEZNQCLSA-N 305.378 1.657 0 1 DDAF C1CN(c2nc3nonc3nc2N2C[C@H]3CC[C@H]2C3)CCS1 101651933 NXTVKUWCGMXWRQ-UWVGGRQHSA-N 318.406 1.555 0 3 DDAF C[C@H](Cn1ccnc1)Cn1c(=O)[nH]c2c(Cl)cccc2c1=O 26378114 QDHOPXADCKPWEU-SNVBAGLBSA-N 318.764 1.876 0 1 DDAF CC[C@H](O)[C@@H]1CC=C[C@H]2CC(=O)NCCCNCCCCN12 2356471665 VCOSELLDCZPJEJ-JYJNAYRXSA-N 309.454 1.036 0 1 DDAF CC(C)C1=C[C@@H]2[C@@H](CC[C@]2(C)O)[C@@](O)(CS(=O)(=O)O)CC1 26831817 ATJUNJLOOOPBEA-KBXIAJHMSA-N 318.435 1.759 0 1 DDAF C/C=C(/C)C(=O)OC[C@@](O)(COC(C)=O)c1ccc(C)cc1O 38259911 QFYNDCRFXVUINR-AVHYGJPMSA-N 322.357 1.961 0 1 DDAF biogenic O=C(C[C@H](O)[C@@H](O)CO)c1nccc2c1[nH]c1ccccc12 13383340 RSEGMZMZRFXVDC-JSGCOSHPSA-N 300.314 1.003 0 1 DDAF biogenic NCc1csc(NC(=O)c2cn(Cc3ccccc3)nn2)n1 73158984 JXNQBJOOHXJNPC-UHFFFAOYSA-N 314.374 1.494 0 1 DDAF COc1cc2c(c(O)c1OC)C(=O)O[C@@H]1C[C@H](CC(C)=O)O[C@H]21 85560814 YBIUZLUVUQHDHO-OLXJLDBKSA-N 322.313 1.758 0 1 DDAF NC(=O)[C@@H](N)CCC(=O)Nc1ccc(Cc2ccccc2)cc1 40916165 RYHUMGNBCPJDFD-INIZCTEOSA-N 311.385 1.809 0 1 DDAF in-vivo C[C@H]1COCc2cnnn2CC[C@H](Cc2ccccc2)C(=O)N1 95663043 BJFXOXRTXHMMMB-DZGCQCFKSA-N 314.389 1.562 0 1 DDAF C[C@H]1COCc2cnnn2CC[C@@H](Cc2ccccc2)C(=O)N1 95662043 BJFXOXRTXHMMMB-ZFWWWQNUSA-N 314.389 1.562 0 1 DDAF CC1=CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNN(C)C)[C@@H]2CC1 299810794 HRQQBUGMWCJWGP-WNZSCWOMSA-N 308.422 1.888 0 1 DDAF COC(=O)c1cc(Cl)c2[nH]c(C[C@@H]3COCCO3)nc2c1 586908398 APUQXAJGBYYSED-SECBINFHSA-N 310.737 1.961 0 1 DDAF CN(Cc1nc2cncnc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169312 BBMQKHPUEYXOCZ-UHFFFAOYSA-N 321.337 1.313 0 1 DDAF CO[C@]12C[C@@]3(CC[C@@H]1O)C[C@H]1c4c(cc(O)c(c43)O2)CCN1C 14594456 QBOCZBFZMRLKDH-WQVQDQMGSA-N 317.385 1.843 0 1 DDAF O=S(=O)(Nc1ccc(N2CCNCC2)cc1)c1ccccc1 19623212 LHOHHFFMBNKDDU-UHFFFAOYSA-N 317.414 1.897 0 1 DDAF in-vivo O=C(O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@H]1C(=O)NCc1ccc(Cl)cc1 169690553 QGKIVHLGDKAKBZ-WUHRBBMRSA-N 307.733 1.610 0 1 DDAF NC(=O)c1cc(F)cc2[nH]c(C3=N[C@H]4CCNC[C@H]4S3)nc12 1857773299 KQRUVCRIBJGRNK-WCBMZHEXSA-N 319.365 1.025 0 1 DDAF C[C@@H](C(=O)NC1CCCCC1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 1112282 DVTPMYCKKDOAJR-OBORUHMCSA-N 316.401 1.631 0 1 DDAF O=C(NCc1ccc(F)cc1)c1c(O)[nH]c2cccnc2c1=O 3816787 YTQNZGHPUXHBMQ-UHFFFAOYSA-N 313.288 1.698 0 1 DDAF Cc1cccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)C2CCOCC2)c1 2356285958 CIPOYXVDXYAJJR-MWDXBVQZSA-N 319.401 1.116 0 1 DDAF CN1CCN(CCC/N=c2\c(N)c(O)oc3ccccc23)CC1 103521695 UZXBBYHBJNTOME-MNDPQUGUSA-N 316.405 1.259 0 1 DDAF O=C1C[C@]2(C(=O)O)CC[C@H]3OC[C@@]2(O3)c2c(O)ccc(O)c21 2356687778 APQUUNCMRUQJLX-NZVBXONLSA-N 306.270 1.117 0 1 DDAF CC1(C)C[C@@]12NC(=O)N(NC(=O)c1ccc(Cl)cc1)C2=O 66252211 JQVZLXXLTLNUSJ-AWEZNQCLSA-N 307.737 1.705 0 1 DDAF N=C(N)c1ccc(-c2cncc(-c3ccc(C(=N)N)cn3)n2)cc1 96938471 ZGTMFGGAZPWIHC-UHFFFAOYSA-N 317.356 1.774 0 1 DDAF O=C(C[C@@H]1SC(=O)NC1=O)Nc1nc2ccccc2s1 96916378 FCQHPSNMASGXIK-QMMMGPOBSA-N 307.356 1.977 0 1 DDAF CN(C)c1ncccc1-c1nc2cc(-n3cnnn3)ccc2[nH]1 587195519 ISAROKLEHYMURH-UHFFFAOYSA-N 306.333 1.667 0 1 DDAF CS(=O)(=O)Nc1ccccc1Cc1nc2ncc[nH]c-2n1 586949625 WOIGQPCAQGHKGM-UHFFFAOYSA-N 303.347 1.267 0 1 DDAF COc1cc2c3c(c1)O[C@@](CS(C)(=O)=O)(C1CC1)[C@@H](C2)C3=O 587447469 AJUVEDFDCFGMGK-LRDDRELGSA-N 322.382 1.636 0 1 DDAF COc1ccc([C@H](O)[C@H](C)c2nc3cnnc(O)c3[nH]2)cc1 587938337 VBCVJMONIDLTBA-ISVAXAHUSA-N 300.318 1.904 0 1 DDAF CCS(=O)(=O)c1ccc2nc(Cc3cccnc3N)[nH]c2c1 587253438 IIOXPXLQZSQNOY-UHFFFAOYSA-N 316.386 1.925 0 1 DDAF COC(=O)c1cc2nc(CNC(=O)c3cscn3)[nH]c2cn1 587027862 IJWGXDQBOHLZET-UHFFFAOYSA-N 317.330 1.131 0 1 DDAF C[C@H]1CCCCN1CCNC(=O)Cn1cc2c(n1)CC[C@@H](C)C2 5148598 NXDWOZOSVJJQCF-CABCVRRESA-N 318.465 1.999 0 3 DDAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1[C@@H]2C[C@H]3CN(C2)C[C@@H]31 13891419 MRKYTIJPEALHEE-GCTGHDABSA-N 321.808 1.611 0 1 DDAF CN1C=CN(CCCNS(=O)(=O)c2ccccc2)/C1=C/N=O 209142349 ZJFAWFGHUQTDMU-WYMLVPIESA-N 322.390 1.639 0 1 DDAF N=c1[nH]c2nc(C3CC3)c(Cc3ccccc3Cl)c(=O)n2[nH]1 1857554548 KVUGTJLGURQXEE-UHFFFAOYSA-N 315.764 1.952 0 1 DDAF Cc1nc2ncnn2c(C)c1CCC(=O)Nc1csc(N)n1 4057257 AITZVJIJJUBPCG-UHFFFAOYSA-N 317.378 1.351 0 3 DDAF CC(=O)[C@H]1[C@@H](c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)F 4009134 QVYBUVOFNKNWNZ-HOSYDEDBSA-N 302.252 1.497 0 1 DDAF CC[C@H](NC(C)C)[C@H](O)c1ccc(NS(C)(=O)=O)cc1 26725276 DDQKTJHFCRQBCO-UONOGXRCSA-N 300.424 1.868 0 1 DDAF CCCNC(=O)c1cc([C@H]2CCCN(C(=O)C3CC3)C2)on1 61895846 DWEDNRCZWGNCBN-LBPRGKRZSA-N 305.378 1.930 0 3 DDAF CCC(=O)OC(C(=O)OC[C@@H]1CCN2CC[C@H](O)[C@H]12)=C(C)C 2356676169 NMRSHEVQVPUILM-OBJOEFQTSA-N 311.378 1.232 0 1 DDAF COc1c(O)ccc2c1=CN1CCc3cc4c(cc3[C@@H]1C=2)OCO4 2356824279 GUFRGXWQEKSOBL-HNNXBMFYSA-N 323.348 1.261 0 1 DDAF CC(=O)N1CCC(N2C[C@@H](O)C[C@H]2c2nc(C3CC3)no2)CC1 2356874485 YWKZIAGTRLWNFY-KBPBESRZSA-N 320.393 1.066 0 1 DDAF CN1C[C@@H]2C(=O)[C@H](C1)[C@@H](c1ccccn1)N(C)[C@H]2c1ccccn1 36269649 PPWRNXJJIWDLMG-PURYLZLUSA-N 322.412 1.951 0 1 DDAF CCOC(=O)CCNc1nc(N2CCSCC2)ncc1C 82202618 XUHWINXAPHGEIK-UHFFFAOYSA-N 310.423 1.703 0 1 DDAF CCOCCCNc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C 82203293 RBJPQSHXZKYINL-ZDUSSCGKSA-N 321.425 1.325 0 1 DDAF O=C(Cc1ccccn1)N1[C@H](CO)[C@@H]2c3ccccc3NC[C@@H]21 95894652 SSAZKPRPAYUHJV-LZLYRXPVSA-N 309.369 1.405 0 1 DDAF COc1cc(C(=O)OCCN2CCCC2)cc(OC)c1OC 95755468 MDPRJQXIULCEOY-UHFFFAOYSA-N 309.362 1.965 0 1 DDAF Cn1cc(N2CC[C@H]3CN(Cc4ccncc4)C[C@@H]3C2=O)cn1 299843308 QIYAANMHFNOIRP-HOCLYGCPSA-N 311.389 1.300 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2cc(Br)cnc2[nH]1 586892173 TZPLLKRKKMIQKT-ZCFIWIBFSA-N 300.112 1.099 0 1 DDAF C(CCNCCC1CCNCC1)CNCCC1CCNCC1 13603065 YCZXOXYFRUHLJX-UHFFFAOYSA-N 310.530 1.725 0 1 DDAF CC(=O)Nc1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1 14963932 LWHYXGHFSIKZFO-XEGUGMAKSA-N 307.369 1.646 0 1 DDAF Cn1ccc(CC(=O)N[C@@H]2CC(=O)N(CC3CCCCC3)C2)c1 15071684 ZRCKIIKRGGWFRC-MRXNPFEDSA-N 317.433 1.865 0 1 DDAF Cn1cccc1[C@]1(O)C(=O)Nc2ccc(Br)cc21 205213365 FHSKNGWNEYCCNV-ZDUSSCGKSA-N 307.147 1.976 0 3 DDAF NCCN(CCN)CCNCc1ccc2c(c1)Cc1ccccc1-2 1857552332 GKYAAPZORFLEPR-UHFFFAOYSA-N 324.472 1.567 0 1 DDAF COC(=O)c1cc(O)cc2oc3c(c(=O)c12)[C@@H](OC)O[C@H](C)C3 1857558984 PGWKRBJNCRRVGG-QZTNRIJFSA-N 320.297 1.891 0 1 DDAF CNCC(=O)Nc1ccc([C@H]2NC(=O)Cc3ccccc32)cc1 2003331 MWAVQYYNMDPWIO-GOSISDBHSA-N 309.369 1.606 0 1 DDAF CC(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1O 2356550596 GZMKMMSCOHLOLH-UKRRQHHQSA-N 304.298 1.929 0 1 DDAF C[C@@H](Cn1ccnc1)Cn1nnc2ccc(Cl)cc2c1=O 26381597 QMCIFBDOSUSQOT-JTQLQIEISA-N 303.753 1.978 0 1 DDAF Cc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCCC(C)C)n1 2356645735 CLTDGQCYYKDMML-HZMVEIRTSA-N 307.438 1.321 0 1 DDAF C[n+]1cccc(C(=O)NCCCC(=O)OCc2ccccc2)c1 27206660 UQKWFJWEAUNQGM-UHFFFAOYSA-O 313.377 1.765 0 1 DDAF CC(C)C[C@@H](NC(=O)CCO)[C@@H]1Cc2cccc(O)c2C(=O)O1 2356794357 LCUCNBKWTHTZPP-OCCSQVGLSA-N 321.373 1.387 0 1 DDAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc(OC)cc2OC)C1 61896516 SVABALODFOURDS-KRWDZBQOSA-N 320.389 1.692 0 3 DDAF O=C(O)c1cccc2c1OB(O)[C@@H](Sc1ncccn1)C2 1911579532 LQJCVHGQWOAHQP-JTQLQIEISA-N 302.120 1.290 0 1 DDAF O=C(O)c1cnc2nc3c(cc2c1O)OC[C@H]1CCCCN31 36472065 LJJRDBKINBMRPV-MRVPVSSYSA-N 301.302 1.785 0 1 DDAF C[C@@H]1C[C@H](O)N2CCN(Cc3ccc(Cl)nc3)C2=C1[N+](=O)[O-] 35272107 SJFPJGQQUXJYPK-SKDRFNHKSA-N 324.768 1.657 0 1 DDAF NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1 84619800 GQFCFNQXNFZIFC-UHFFFAOYSA-N 309.372 1.099 0 1 DDAF in-vitro CCN1CCN(c2ncc(C)c(NC[C@H]3CCCO3)n2)CC1 82202031 JRMOCFXPRRMOMI-CQSZACIVSA-N 305.426 1.518 0 1 DDAF Nc1ccc(C(=O)O)cc1NC(=O)[C@@H](N)CCc1ccccc1 96283132 WIMZOEBIGFNYPP-AWEZNQCLSA-N 313.357 1.866 0 1 DDAF CC(=O)NC[C@@H]1CN(c2ccc(-c3nc(C)no3)cc2)C(=O)O1 96928822 RXEXFZAUCCALOG-CYBMUJFWSA-N 316.317 1.506 0 1 DDAF CCCC[C@@H](C(=O)O)N1CCN[C@H](Cc2ccccc2)C1=O 98209320 XGTNRXVUBSVMCM-CABCVRRESA-N 304.390 1.673 0 1 DDAF in-vivo O=C(N1CCCC1)N1CCO[C@H]2[C@H](Oc3ccccn3)CC[C@H]21 299841813 QKNJKJUIQGYAJR-IIAWOOMASA-N 317.389 1.908 0 1 DDAF COc1ccc(-c2ccc(/C=C3/NC(=O)NC3=O)s2)cn1 473135342 HPEORLCGAPXSNQ-UXBLZVDNSA-N 301.327 1.999 0 1 DDAF N=c1[nH]c2nc([C@]3(N)C[C@H]3c3ccccc3F)nc-2c(Cl)[nH]1 587156398 NBSXUWYSBNJHGT-WJWGPLDTSA-N 318.743 1.851 0 1 DDAF O=C(O)C[C@H](O)Cc1nc2cncc(Br)c2[nH]1 586888682 JFDYGYIYECYPFU-RXMQYKEDSA-N 300.112 1.099 0 1 DDAF O=c1[nH]c2cc(Br)cc(C(F)(F)F)c2[nH]c1=O 13743972 KJZDWJGZFGTVOI-UHFFFAOYSA-N 309.041 1.998 0 1 DDAF C[C@@H]1[C@@H](C)O[C@]2([C@@H](C)[C@H]3OC(=O)[C@]2(C)C(=O)[C@@H]3C)[C@H](C)[C@@H]1O 169640921 CVPVGRDVSAJUQS-ACMDZGLISA-N 310.390 1.564 0 1 DDAF Nc1nc(N)c2cc(S(=O)(=O)c3ccccc3)ccc2n1 6184631 PPVKDCRCHJWCLK-UHFFFAOYSA-N 300.343 1.627 0 1 DDAF CC1=C[C@H]([C@@H]2O[C@@H]3CCCN4C(=O)CC[C@@H]4[C@@H]3[C@@H]2C)OC1=O 2356420018 LYIJNQRHPPKDTF-NPGPMHRQSA-N 305.374 1.663 0 1 DDAF CC(C)CCCCC(=O)[C@H]1C(=O)OC[C@@H]1COP(=O)(O)O 2356340592 SVSJADIUUOOBST-PWSUYJOCSA-N 322.294 1.670 0 1 DDAF O=c1c2ccccc2nnn1Cc1nnc(Nc2ccccc2)o1 103205514 CRKPIXUSUWGXNI-UHFFFAOYSA-N 320.312 1.966 0 1 DDAF C[C@@H](NC(=O)CSc1nnc(O)nc1O)[C@@H]1C[C@@H]2CC[C@@H]1C2 101584448 QYRXYOSFSMCGSU-KYXWUPHJSA-N 324.406 1.316 0 1 DDAF Cc1noc(C)c1Cn1cc(N2C(=O)N[C@H](C(C)C)C2=O)cn1 115731647 VXBDVYRGMLYPPJ-CYBMUJFWSA-N 317.349 1.617 0 1 DDAF CON1C(=O)c2ccc(Cl)cc2[C@@]2(CC(O)=NC2=O)C1=O 26170636 YIQWTTHLAQGYKP-CYBMUJFWSA-N 308.677 1.008 0 1 DDAF CC=C1CN2[C@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@H]2C[C@H]1[C@H]3CO 2356489296 RCIQQZVEOPKKID-PXFAWVOQSA-N 324.424 1.932 0 1 DDAF Cc1oc([C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)O)c(C)c(=O)c1C 2356594777 ZOMYXKHCXGHGJT-HEVDRARRSA-N 324.373 1.955 0 1 DDAF CCN(C)c1ncc(C(=O)NCCCOC)c(-c2ccco2)n1 82142083 PFERQPYRMIPUPQ-UHFFFAOYSA-N 318.377 1.959 0 1 DDAF O=[n+]1nc(NC2CCC2)n(O)c2ccc(Br)cc21 95572376 UZGJNRYOZFUUQP-UHFFFAOYSA-N 312.147 1.915 0 1 DDAF O[C@@]12[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6[C@@H]([C@H]53)N2CCc1ccc2c(c1)OCO2 254132347 MYZBXDLMEOAPIJ-HKNQOTHGSA-N 323.392 1.718 0 1 DDAF O=[S@](c1ccccc1)[C@@H]1C[C@H]2CC3(CC[C@]21O)OCCO3 299815483 LFDNYAPGGVCAIS-PXBJTNLASA-N 308.399 1.841 0 1 DDAF COCCOC(=O)C[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587401811 YTIXDTAHQAYLEO-INIZCTEOSA-N 307.346 1.881 0 1 DDAF CC(=O)OCC1(COC(C)=O)CC(=O)c2cc(C)cc(N)c2O1 587400230 LWKKKXNDLRBSAY-UHFFFAOYSA-N 321.329 1.407 0 1 DDAF COc1cc2c3c(c1)OC1(CCN(C(N)=O)CC1)[C@@H](C2)C3=O 587438660 QMQUDWMSIUILID-NSHDSACASA-N 302.330 1.356 0 1 DDAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2c(O)ncnc2[nH]1 587069300 IGXZOUXRQITAOL-SECBINFHSA-N 303.753 1.997 0 1 DDAF O=C(O)[C@@H](O)[C@H](O)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586888216 JEWIKQKIAAPQDF-YUMQZZPRSA-N 324.642 1.714 0 1 DDAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3ncc(F)cc3[nH]2)c1 586936514 QMFYVIWNSINWIR-UHFFFAOYSA-N 323.353 1.779 0 1 DDAF COC(=O)[C@H]1COCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587408026 GLHIWSHRYMFEEC-BZNIZROVSA-N 305.330 1.491 0 1 DDAF c1ccn2c3c(nc2c1)CCN[C@@H]3c1ccnc2nccnc12 962990142 BANFTMRVZFQUQI-CQSZACIVSA-N 302.341 1.908 0 1 DDAF CC(=O)C(C(C)=O)[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962900631 RVRPKCYSAITIPZ-LRDDRELGSA-N 307.321 1.434 0 1 DDAF O=C(N1CCCC1)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1 201580121 AXELRTQRAAEVCD-QJPTWQEYSA-N 324.406 1.304 0 1 DDAF COc1ccc(CN2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1 169356240 DGWNIRKQZHUQNB-WBOJAVRRSA-N 315.325 1.062 0 1 DDAF O[C@]1(c2ccc3c(c2)OCCO3)c2ccccc2C2=NCCN21 13491074 MGJPPQVRSBEOEX-GOSISDBHSA-N 308.337 1.727 0 1 DDAF C[C@H](Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1)C(=O)O 13642060 LKCPCIZBWAMFSX-NXEZZACHSA-N 313.375 1.129 0 1 DDAF COCCn1c(=O)c(C)nc2cnc(Oc3ccccc3)nc21 4238829 UMPAVHGMVYMVCL-UHFFFAOYSA-N 312.329 1.934 0 1 DDAF 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CC(C=CC(N)=O)=C[C@@](C)(O)C(=O)c1ccc(N(C)C)cc1 2356336098 JASLHRGORGXSTG-QGZVFWFLSA-N 302.374 1.674 0 1 DDAF CN1CC2(CCN(C[C@H](O)c3ccccc3)CC2)OCC1=O 27993951 XDGQHPVKCXEORQ-HNNXBMFYSA-N 304.390 1.043 0 1 DDAF CN1CNC(=O)C12CCN(CCCOc1ccc(F)cc1)CC2 27561269 VKWSFNFKZXJUPJ-UHFFFAOYSA-N 321.396 1.448 0 1 DDAF O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)Cc1ccncc1 45353436 CBCKZQJVGZGJSZ-HNNXBMFYSA-N 307.353 1.494 0 1 DDAF CN1C(=O)NC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1F 95565345 DYWWMFHCJOFNBX-VIFPVBQESA-N 319.258 1.484 0 1 DDAF CC(C)(C)C(=O)/C=c1/[nH]c(=O)/c(=C/c2ccc(F)cc2F)s1 101720784 FPHHJHIBKWJTGZ-YWDRVOCPSA-N 323.364 1.939 0 1 DDAF C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NCN1CCCCC1 653804891 GJPZZIANRWWLDZ-NKSUMMKUSA-N 315.417 1.764 0 1 DDAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1 587963653 PVKXIBNQOKZUPW-BDAKNGLRSA-N 307.375 1.368 0 1 DDAF COC(=O)c1cc2[nH]c([C@@H]3CSCC(=O)N3)nc2cc1OC 587044558 YSJINRZPFCBJFL-JTQLQIEISA-N 321.358 1.262 0 1 DDAF COc1cccc2c3c(cnc12)CCN[C@]31CC=CN(C)C1=O 963061249 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C[C@H](NC(=O)c1nc[nH]c1C(=O)NC[C@@H](C)O)c1ccccc1 61921618 WCNSTMCEFXVYIR-MNOVXSKESA-N 316.361 1.011 0 3 DDAF CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@]2(C)C12CC2 504574949 JEEMXIZVKNXKNM-BBAVMRQUSA-N 322.401 1.565 0 1 DDAF biogenic CC[C@H](C)[C@@H](NC)C(=O)N[C@@H](CCC1C=CC(N)C=C1)C(=O)O 5651430 ATAHFPOIIFBWFN-HKKVPVCXSA-N 323.437 1.040 0 1 DDAF biogenic NC(=O)CN1CCOc2cc(OCc3ccccc3)ccc2C1 1911575649 YSGLGZCKLXVLTJ-UHFFFAOYSA-N 312.369 1.945 0 1 DDAF CCc1cc2c(C3=NNC(=O)C3(C)C)ccc([C@@H](C)O)n2n1 43152815 DACZVODNGIHJBK-SECBINFHSA-N 300.362 1.810 0 1 DDAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(N)ncc2[nH]1 586961679 KUNBMYQXNWVCEE-YFKPBYRVSA-N 303.351 1.471 0 1 DDAF C[C@@]1(c2nc3c(N)ncnc3[nH]2)C=C(c2ccccc2F)NO1 587154065 CIYCBPZNABKQSW-HNNXBMFYSA-N 312.308 1.865 0 1 DDAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CO)C(=O)O 587612455 VWQWLHZFVAWALR-MLGOLLRUSA-N 316.265 1.170 0 1 DDAF CC1=C([C@]2(C)NCCc3cc(C)c(F)cc32)C(=O)N[C@]1(C)O 962096461 YCJXBAYBZORVSD-IAGOWNOFSA-N 304.365 1.650 0 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324.329 1.832 0 1 DDAF COc1cc2c(cc1O)[C]1C=c3ccc(OC)c(O)c3=CN1CC2 2356859669 FOQYBRIUVMNMRC-UHFFFAOYSA-N 324.356 1.085 0 1 DDAF CN1C[C@@H]2CCCN2c2nc3[nH]cc(C(=O)O)c(=O)c3cc21 36471925 NABODKQCZVJUAC-QMMMGPOBSA-N 300.318 1.040 0 1 DDAF CC(C)(C)NC(=O)[C@@]1(C)CCC(=O)N1CCCn1ccnc1 73371088 UWUKNBNUORTUNX-MRXNPFEDSA-N 306.410 1.569 0 3 DDAF CCOC(=O)CSc1cncc(SCC(=O)OCC)n1 84154608 OAXPNGZOXGOEPJ-UHFFFAOYSA-N 316.404 1.787 0 1 DDAF biogenic,in-vitro COc1cc(Cc2cnc(N)nc2N)c2cnccc2c1N(C)C 84672306 CJJLQOZIGYZCFH-UHFFFAOYSA-N 324.388 1.855 0 1 DDAF COc1c2c(cc3c1OCO3)[C@@]13C=CCC[C@@H]1N(C2)C[C@H]3O 238776083 PJMNUXBMKUYPSP-VBQJREDUSA-N 301.342 1.570 0 1 DDAF FC(F)(F)c1nc(Cl)[nH]c2nc(CC3OCCO3)nc1-2 586907401 GHXUQPULEKTZPA-UHFFFAOYSA-N 308.647 1.892 0 1 DDAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(Cc1cccnc1)CC2 1857767396 ZZILNQUHBHBDRW-UHFFFAOYSA-N 312.421 1.476 0 1 DDAF CC1=C[C@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)O 2356300328 HONZVBSOFMWRLY-XQQFMLRXSA-N 303.424 1.865 0 1 DDAF 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