smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCCCC1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCO 4213705 BLOZVKPPZBLADG-LSDHHAIUSA-N 308.378 2.402 0 1 DEAF CN(C)C(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1 29043333 TTXBSFMTBZLJTE-UHFFFAOYSA-N 321.384 2.019 0 1 DEAF Cc1nc2c(cc1Cl)C(=S)N(C)C[C@@H](CCN(C)C)O2 26279131 CFQSYMOQEZGXQM-SNVBAGLBSA-N 313.854 2.363 0 1 DEAF CC(=O)CCC1=C[C@H](OC(C)=O)[C@@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C 2356691249 CGXAJDKDJKEEOJ-MHNJDXPRSA-N 308.374 2.431 0 1 DEAF CCC(=O)N1CC[C@@]1(C)C(=O)Nc1cccc(OC)c1OC 61929615 CHDVQHCILMKYLQ-INIZCTEOSA-N 306.362 2.043 0 3 DEAF CC(=O)OCc1ccc([C@](C)(O)CCC[C@@H](C)CO)c(O)c1 13377549 QIMUAEOFGNMNCW-SJKOYZFVSA-N 310.390 2.462 0 1 DEAF biogenic O=c1ccn(Cc2ccc(-c3cccc(Cl)c3)o2)c(=O)[nH]1 73170183 CHQMAIWNMFYEKO-UHFFFAOYSA-N 302.717 2.498 0 1 DEAF COc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O 49244630 SIWJGAYTMXOGHW-UHFFFAOYSA-N 316.265 2.291 0 1 DEAF Cc1cnc(N2CCN(C)CC2)nc1NCc1cccs1 82202109 PXQDAXXKXWOZCM-UHFFFAOYSA-N 303.435 2.210 0 1 DEAF COc1cc(C(=O)NCc2cccnc2)ccc1-c1cn[nH]c1 221708933 OFDLZAYIPJWEAV-UHFFFAOYSA-N 308.341 2.410 0 1 DEAF CC[C@@](C)(CO)NC(=O)c1cc(OCC2CC2)c(Cl)cn1 146354099 ADHFKNOBBGUGEH-HNNXBMFYSA-N 312.797 2.415 0 1 DEAF CC(C)NC(=O)[C@H]1C[C@H]2OCCN(Cc3cccs3)[C@@H]2C1 299842042 BVVVXHFFSLNHPW-BPLDGKMQSA-N 308.447 2.252 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1ccc4c(c1)nnn4C)[C@@H](C2)C3=O 587438455 PGBTVRQSOTYBHE-SGTLLEGYSA-N 321.336 2.466 0 1 DEAF CC(C)(SCC(=O)O)c1nc2cc(F)cc(C(=O)O)c2[nH]1 586959812 QICIFTMVFUHQBT-UHFFFAOYSA-N 312.322 2.453 0 1 DEAF COc1cc2c(c(O)c1OC)C(=O)[C@H](c1ccc(O)cc1)CO2 2356488873 BSXXCIOYXFPKRS-NSHDSACASA-N 316.309 2.474 0 1 DEAF Cc1cc(-c2ccc(F)cc2)nnc1NCCN1CCOCC1 27619908 JOYIIKAREQAWPB-UHFFFAOYSA-N 316.380 2.335 0 1 DEAF O=C(Nc1ccccc1)[C@@H]1O[C@@H](CCN2CCCC2)CC[C@H]1O 2356835839 KUTXKVARPRNUBN-BRWVUGGUSA-N 318.417 2.020 0 1 DEAF C=CCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O 16040629 WPJZKNKEELCKIC-OAHLLOKOSA-N 323.396 2.185 0 1 DEAF biogenic CCN(CC)C(=O)c1c(C)[nH]c2ccc(S(C)(=O)=O)cc12 587650259 IAMWJUOSDHRWMA-UHFFFAOYSA-N 308.403 2.362 0 1 DEAF COC(=O)c1ccc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2n1 587137232 VJDPVUJWUOIAIU-UHFFFAOYSA-N 322.246 2.411 0 1 DEAF Cn1cnnc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580662 YSTSONRFFYIEAJ-BBRMVZONSA-N 323.308 2.224 0 1 DEAF Cc1nc2[nH]c(C3(O)CCOCC3)nc2cc1Br 586912794 GRFDEKHXUPDZTO-UHFFFAOYSA-N 312.167 2.027 0 1 DEAF Nc1cc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)ccc1CC(=O)O 587248891 AXUVHJPNNMZSSJ-UHFFFAOYSA-N 323.312 2.021 0 1 DEAF c1ccc(CCNc2cc(-c3ccccn3)nc3ncnn23)nc1 1772625226 CWZBCIFDSHEXMM-UHFFFAOYSA-N 317.356 2.236 0 1 DEAF NC(=O)c1nn(-c2cccc(Cl)c2)c2c1CCc1n[nH]cc1-2 14945813 LVNMUXRXRACMFH-UHFFFAOYSA-N 313.748 2.113 0 1 DEAF CCCCOc1cccc(CS(=O)(=O)c2cccc[n+]2[O-])c1 27527009 ADQZRRUVYFJKCU-UHFFFAOYSA-N 321.398 2.473 0 1 DEAF O=C1c2ccccc2S(=O)(=O)c2cc(-c3ncc[nH]3)ccc21 29488352 UIISLRVTGDEOLA-UHFFFAOYSA-N 310.334 2.454 0 1 DEAF O=C(O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F 118303290 GANAAPUWKMQPJU-UHFFFAOYSA-N 302.305 2.077 0 1 DEAF Cc1nnc(N2CCCC2)c2c1nnn2Cc1ccc(F)cc1 20447451 RLKVDLMPKSACSV-UHFFFAOYSA-N 312.352 2.317 0 1 DEAF Fc1cc(-c2cncnc2)cc(-n2nnc(-c3ccccn3)n2)c1 28385425 YPXSPUHODUFBPX-UHFFFAOYSA-N 319.303 2.320 0 1 DEAF N[C@H](Cc1ccccc1)P(=O)(O)[C@H](N)Cc1ccccc1 28702289 QFVQEDDLBXZXSV-HOTGVXAUSA-N 304.330 2.312 0 1 DEAF CCCc1cccc(CC[C@](N)(C(=O)O)[C@@H]2C[C@@H]2C(=O)O)c1 27206346 PHTBBUSEHYGWRT-JJRVBVJISA-N 305.374 2.075 0 1 DEAF CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(F)cc1F 28226008 RTLDBQFOSLXIFV-YXZJEIOKSA-N 308.328 2.442 0 1 DEAF O=C(NCCc1ccccc1)NC(=O)NCCc1ccccc1 64541087 JNOLNBVNPXLMGG-UHFFFAOYSA-N 311.385 2.481 0 1 DEAF COc1c2ccoc2c(O[C@@H](O)C(C)(C)O)c2oc(=O)ccc12 2356724919 CZEIOEFOLBYBKW-OAHLLOKOSA-N 320.297 2.016 0 1 DEAF COc1cc(O)c(OC)c2c1C(=O)[C@@H](O)[C@H](c1ccccc1)O2 730627 HYJUDFUDRHMLNZ-CABCVRRESA-N 316.309 2.087 0 1 DEAF biogenic O=c1[nH]c2ccc(O[C@H]3CCCNC3)cc2c2c1CSCC2 49070926 WLXRQZQAQHWPCW-LBPRGKRZSA-N 316.426 2.448 0 1 DEAF CCC(=O)NCCCCN1CCN(c2ccccc2OC)CC1 95556757 RCDFXVQYMDZBNQ-UHFFFAOYSA-N 319.449 2.124 0 1 DEAF Cc1cccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c12 587140161 CVTMLHASUOLGGF-UHFFFAOYSA-N 305.334 2.325 0 1 DEAF Cc1nc(Br)sc1-c1nc2cnnc(O)c2[nH]1 587011965 UAJATUWYCMBVTQ-UHFFFAOYSA-N 312.152 2.253 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc[nH]n1 587872383 KWLMHJZNWNHUKT-UHFFFAOYSA-N 300.293 2.500 0 1 DEAF COCOC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597589 ZKRAKSRVSWXVDQ-CABCVRRESA-N 316.309 2.343 0 1 DEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(Br)c(C)c2[nH]1 587234456 GGMFYOFMTKGAHA-JGVFFNPUSA-N 308.179 2.483 0 1 DEAF CN1CCN(c2ccc3nc(C4CC5(COC5)C4)[nH]c3c2)CC1 586914980 DRCZINTZBXIHOW-UHFFFAOYSA-N 312.417 2.209 0 1 DEAF Cc1nc2c(o1)CCC[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962890067 BHJFSCGDJSINSY-GUYCJALGSA-N 316.332 2.301 0 1 DEAF Cc1cc2c(N)nc(N)nc2cc1-c1cc(CO)ncc1Cl 169706539 HYKSNPURZZNCNE-UHFFFAOYSA-N 315.764 2.310 0 1 DEAF COc1ccc(C(=O)Nc2cc(F)ccc2-c2nn[nH]n2)cc1 1857744371 ZVXQRPZYMMVKOA-UHFFFAOYSA-N 313.292 2.267 0 1 DEAF CN[C@H](C)CCNCCCCCCCNCC[C@@H](C)NC 13650046 LXAPBJWJUXHJMY-IAGOWNOFSA-N 300.535 2.112 0 1 DEAF COc1cccc(C)c1NCc1cnc2nc(N)nc(N)c2c1C 3815008 LPYIJIDVSVXJAA-UHFFFAOYSA-N 324.388 2.427 0 1 DEAF O=C(O)CCCC[C@H](O)[C@@H](O)CCCCCCCCCO 2356425873 LPWGTPCEMCUULF-GJZGRUSLSA-N 304.427 2.466 0 1 DEAF CC[C@@H](Sc1nc2ncccc2[nH]1)C(=O)NC[C@H]1CCCO1 6877747 DAHUXVIXOZZVAX-ZYHUDNBSSA-N 320.418 2.124 0 1 DEAF C[C@@]1(C(=O)NCc2ccccn2)C=CCN1C(=O)c1ccccc1 7992776 WRYGLABESWQJNS-IBGZPJMESA-N 321.380 2.169 0 3 DEAF CC(=O)N1CCC(NC(=O)N[C@H]2CC3(C)CCC2CC3)CC1 66076135 BYWPBSZISRTPII-GULBITTBSA-N 307.438 2.265 0 1 DEAF CCCCNC(=O)[C@H]1CCCN1C(=O)NCc1ccccc1 29221122 YPELXCACMWJQFL-OAHLLOKOSA-N 303.406 2.277 0 1 DEAF C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@@H]1[C@H](C[C@@]14CC[C@@H](CO)C4)[C@@](O)(C3)C2 2356773444 ZRXAUMZXTUSIRH-CEJFDLMASA-N 318.457 2.499 0 1 DEAF CCNC(=O)[C@]1(C)CCCN(C(=O)c2ccnc(Cl)c2)C1 61903246 HZOPNZQGBBRBLX-OAHLLOKOSA-N 309.797 2.113 0 3 DEAF Cn1c(=O)c(C2=NN[C@@H](c3ccco3)C2)c(O)c2ccccc21 3846466 ARCOOLDWXSPHGX-LLVKDONJSA-N 309.325 2.276 0 1 DEAF biogenic O=[S@@](/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc(F)cc1 45253941 LRCWZPPNHFPFNB-QQUYBBDPSA-N 304.302 2.379 0 1 DEAF CN1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCCC1 95894025 MCKBGGUJVDZGQD-OKZBNKHCSA-N 314.429 2.372 0 1 DEAF O[C@]1(c2ccc(C3=NCCS3)cc2)CN2CCCC[C@@H]2CO1 473111610 ARZGBFIEJBCGKY-NVXWUHKLSA-N 318.442 2.210 0 1 DEAF Nc1nc(O)c2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2n1 587078774 BCHJVTGOLOKTMG-UHFFFAOYSA-N 314.736 2.297 0 1 DEAF Nc1ncnc2[nH]c([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc12 587076187 KRVPKSJIAVOXCR-SNVBAGLBSA-N 314.736 2.206 0 1 DEAF CCCCS(=O)(=O)N[C@@H](c1nc2cccnc2[nH]1)C(C)C 586933764 XHALYVLCRJUXPG-GFCCVEGCSA-N 310.423 2.375 0 1 DEAF COC(=O)c1cccc2nc(-c3nc(Cl)cnc3N)[nH]c12 587087396 PUMDCQYJSLENTN-UHFFFAOYSA-N 303.709 2.042 0 1 DEAF O=C(CC1CCNCC1)n1ncc2ccc(Cl)cc2c1=O 587654964 QKUDSKWGRPDMCO-UHFFFAOYSA-N 305.765 2.080 0 1 DEAF CNC[C@]1(c2ccc(O)cc2)CC(=O)c2cc(C)cc(N)c2O1 587386505 KEFKEECYFSOPDG-SFHVURJKSA-N 312.369 2.363 0 1 DEAF COc1c(O)cccc1[C@@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962898968 PJJOAOWRGWDYQD-DZGCQCFKSA-N 317.316 2.228 0 1 DEAF NS(=O)(=O)c1cccc(-c2noc(-c3ccsc3)n2)c1 1857541857 BUCPPNCKNQXICJ-UHFFFAOYSA-N 307.356 2.113 0 1 DEAF CN1C(=O)c2c(Cc3ccccc3)n[nH]c2N2C1=N[C@@H]1CCC[C@@H]12 12360770 RIHFCTKWWUDXAQ-OCCSQVGLSA-N 321.384 2.183 0 1 DEAF CN1CCC[C@H](c2nc3c4cc(Cl)ccc4nc(O)n3n2)C1 13860985 XFUJMDMBHOUZJM-VIFPVBQESA-N 317.780 2.446 0 1 DEAF CCO[C@]12C[C@H]3CCC=C4C(=O)O[C@@H](C1=C(C)C(=O)O2)[C@]43C 14450056 WNKFDRIAIQEEOT-RBKFWEOPSA-N 304.342 2.264 0 1 DEAF Cc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1 4200523 JSQKXEMSJFOMJM-UHFFFAOYSA-N 314.366 2.307 0 3 DEAF Nc1c(Cl)cc(C(=O)NCCN2CCCCC2)c2c1CCO2 21662 QBZBLRJAZOSJRQ-UHFFFAOYSA-N 323.824 2.073 0 1 DEAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@H](C)CC)[C@@H]12 2356412078 HCWYTYBGRVJHCP-MAZHCROVSA-N 321.417 2.468 0 1 DEAF O=C(O)CCCOc1ccc2c(c1)C(=O)N(C1CCCC1)C2=O 29483530 TYRDOUFPIQCVCF-UHFFFAOYSA-N 317.341 2.469 0 1 DEAF CC(C)(C)c1ccccc1N1CCN(C(=O)c2nc[nH]n2)CC1 114543480 ZBRVJOIEFQDRHB-UHFFFAOYSA-N 313.405 2.065 0 1 DEAF CC(=O)OC[C@@H](C)CCC[C@](C)(O)c1ccc(CO)cc1O 13377542 OODBNKGHLSSSQN-SJCJKPOMSA-N 310.390 2.462 0 1 DEAF biogenic Nc1nc(N2C[C@H]3C[C@@H]2CN3)c2oc3ccc(Cl)cc3c2n1 73196097 PBVFJBBINVIEIG-RKDXNWHRSA-N 315.764 2.162 0 1 DEAF CC[C@H](C)c1nc2nc(N3C[C@@H](C)O[C@H](C)C3)ccc2[nH]c1=O 82231547 AQXCRYVNVYJQQC-QJPTWQEYSA-N 316.405 2.445 0 1 DEAF Cn1nc(C(F)(F)F)cc1-c1cccc2c1CC(=O)[C@H](N)CC2 473085255 WDNAGEPLGLKCKK-GFCCVEGCSA-N 323.318 2.491 0 1 DEAF Cc1nc2ccccc2c(=O)n1-c1ccccc1Cn1ccnn1 299862895 NZRKBCOVUWDACO-UHFFFAOYSA-N 317.352 2.334 0 1 DEAF Cc1cc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1F 587204905 UQQFBDORVGPIBK-ZDUSSCGKSA-N 320.368 2.089 0 1 DEAF CN1C(=O)CCc2cc(-c3ccc4c(O)nc(O)nc4n3)ccc21 587559323 XTUFKWXCHSNEIG-UHFFFAOYSA-N 322.324 2.012 0 1 DEAF CN(C)CCOc1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2c1 587967670 IGHSLIZTOZWAPL-GGWOSOGESA-N 301.346 2.157 0 1 DEAF COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 13472729 NKROAACUFYYULW-UHFFFAOYSA-N 320.780 2.457 0 1 DEAF O=C(c1ccncc1)N1CCC2(CC1)CN(c1ccccn1)C2 3956033 VZJSCWUWQOXVKL-UHFFFAOYSA-N 308.385 2.219 0 1 DEAF COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c1cc(C)on1)c1ccccc1 6233340 FXLNQUDIGMZOBX-NFAWXSAZSA-N 314.341 2.263 0 3 DEAF Cc1onc2c(=O)n(CC(=O)O)nc(-c3ccc(Cl)cc3)c12 23662 OBXKIMUQFXBWLI-UHFFFAOYSA-N 319.704 2.098 0 1 DEAF CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3C 4656314 JBKSJJDWSINIFT-UHFFFAOYSA-N 310.404 2.409 0 1 DEAF C[C@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1nccs1 100081545 VEEIJXOIIPWFLM-QMMMGPOBSA-N 300.343 2.051 0 1 DEAF COC(=O)[C@H]1[C@@H](c2ccc(NC(C)=O)cc2)C[C@H]2CC[C@@H]1N2C 36177163 VZDGLCMFFRBUGI-NCOADZHNSA-N 316.401 2.384 0 1 DEAF CC(=O)Nc1cc(-c2cccnc2)nc(-n2nc(C)cc2C)n1 45497130 LTWAUSKVHLPSOA-UHFFFAOYSA-N 308.345 2.300 0 1 DEAF Cc1cc(CC(=O)N2CCC[C@@H]2c2nc(C(C)C)no2)on1 92078159 WQQCIBOENJDYSJ-GFCCVEGCSA-N 304.350 2.396 0 1 DEAF O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCCC2 299830023 NOIILUZHCRLIDA-UHFFFAOYSA-N 324.384 2.398 0 1 DEAF NC1CC(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)C1 587254960 AHJJTGLQNUFUBT-UHFFFAOYSA-N 324.178 2.303 0 1 DEAF CCOc1n[nH]c(-c2nc3cc(C(=O)OC)ncc3[nH]2)c1Cl 587065342 OHDBQCNGXURIDZ-UHFFFAOYSA-N 321.724 2.187 0 1 DEAF Nc1cccc(C(=O)O)c1-c1nc2cc(C(=O)O)c(F)cc2[nH]1 587248430 PLFDXGQAQRCNDG-UHFFFAOYSA-N 315.260 2.348 0 1 DEAF O=C(O)CCc1cc2c(O)nc(O)nc2nc1-c1cccs1 587564454 SPRMZPAUOVGPBD-UHFFFAOYSA-N 317.326 2.182 0 1 DEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Br)c(F)cc2[nH]1 587234422 FXMZKDCAOLNLHP-WDSKDSINSA-N 312.142 2.314 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@@H]1CNC=O)O2 587385110 BNLKBFBOIGCSBC-SJKOYZFVSA-N 302.374 2.217 0 1 DEAF COc1cccc2nc(CCNC(=O)Cc3ccccc3)[nH]c12 587227875 ABYQENFNFMXLQI-UHFFFAOYSA-N 309.369 2.473 0 1 DEAF CC(C)NC(=O)[C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1 5144281 FJOQBKVRZTUNQT-GFCCVEGCSA-N 319.434 2.070 0 3 DEAF COc1ccc2nc([S@](=O)Cc3ccccc3N)[nH]c2c1 5854518 HIKIVEULTGVDNI-NRFANRHFSA-N 301.371 2.462 0 1 DEAF Cc1cc(NC(=O)CN2C(=O)CCSc3ccccc32)no1 4162728 JYLVTQKEZHRGSV-UHFFFAOYSA-N 317.370 2.451 0 3 DEAF O=C(Cc1ccc(O)cc1)N1CCCC[C@H]1CN1CCCC1 13861055 ZXDHAKBZZDCMGU-INIZCTEOSA-N 302.418 2.412 0 1 DEAF C[C@H]1CC[C@H](C(=O)O)N[C@@H]1c1cccc(N2CCCC2=O)c1 7992007 PCKBVVQCIBVNRH-PEYYIBSZSA-N 302.374 2.327 0 1 DEAF C[C@@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1 8552345 WWSNTLOVYSRDEL-XSRDNGEESA-N 306.402 2.353 0 1 DEAF biogenic CCC[C@@H](O)C[C@H]1Cc2cc(OC)c(O)c(OC)c2C(=O)O1 15248605 SIEVYCLLWNGKTB-GHMZBOCLSA-N 310.346 2.042 0 1 DEAF biogenic O=S(=O)(/C=C/c1ccc2no[n+]([O-])c2c1)c1ccc(F)cc1 45254950 MTQKJDHKIRVLIT-BQYQJAHWSA-N 320.301 2.045 0 1 DEAF NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cn2)cc1 40892338 BXKQWJYIVJXTHY-UHFFFAOYSA-N 317.292 2.383 0 1 DEAF CNc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C 222364670 KLIFVHOZCRYWKQ-UHFFFAOYSA-N 307.357 2.261 0 1 DEAF CCCN1CCCC[C@H](NC(=O)COCc2ccccc2)C1=O 199261679 GRFQJEPDCUXOML-INIZCTEOSA-N 318.417 2.111 0 3 DEAF Cc1cccc(-c2noc(C3CN(C(=O)[C@H]4CCOC4)C3)n2)c1 95576100 YMBLZUQMBYJKIA-ZDUSSCGKSA-N 313.357 2.007 0 1 DEAF O=C(O)CCC(=O)Nc1ccc(-c2nc3cccnc3[nH]2)cc1 299835198 KWCBZMPAIKNIMR-UHFFFAOYSA-N 310.313 2.428 0 1 DEAF O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(N2CCCCC2)CC1 473107753 KJWRHPGZBHCCCW-WOJBJXKFSA-N 314.473 2.465 0 1 DEAF COC(=O)c1cc2nc(Cc3cccc(NC(C)=O)c3)[nH]c2cn1 587242449 LTTLTAKNJBLLEB-UHFFFAOYSA-N 324.340 2.294 0 1 DEAF Nc1nccc2nc(C(F)(Br)Br)[nH]c12 587086502 BJXIJAMLYKKHDZ-UHFFFAOYSA-N 323.951 2.410 0 1 DEAF O=C(O)/C=C\c1ccccc1-c1nc2c(O)nc(S)nc2[nH]1 586878508 FRCLMJKTJNQNKU-WAYWQWQTSA-N 314.326 2.112 0 1 DEAF CO[C@@](C)(C1CC1)[C@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963523351 HGJNZKDESRZQQG-VHSSKADRSA-N 319.401 2.330 0 1 DEAF O=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccccc1 13879134 OCDFMWZRDKFYCI-AWEZNQCLSA-N 317.366 2.407 0 3 DEAF O=C(CCN1N=C(c2ccccc2)CCC1=O)NC1CCCC1 15879105 ZTCPJMIWWBLLOZ-UHFFFAOYSA-N 313.401 2.462 0 3 DEAF COc1cccc(CNC(=O)n2sc3ncccc3c2=O)c1 169711333 JEHVZKFMTHYTAL-UHFFFAOYSA-N 315.354 2.225 0 1 DEAF C[C@H](NCc1ccco1)C(=O)N1CCN(c2ccccc2)CC1 206491256 DNNAWLHAHJDYHF-HNNXBMFYSA-N 313.401 2.107 0 3 DEAF CC(=O)c1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@@H]2C(=O)NC(=O)[C@H]21 1857544617 PXQVMOUDEVWYEZ-BDXSIMOUSA-N 317.344 2.369 0 1 DEAF COc1ccccc1NC(=O)Nc1cc(C(N)=O)ccc1OC 1202127589 VKNLWALVSCSLMS-UHFFFAOYSA-N 315.329 2.447 0 1 DEAF Nc1nccc(/C=C/c2c(-c3ccccc3)ncn2CC(=O)O)n1 3820810 KCKVSGKYAJCVQC-VOTSOKGWSA-N 321.340 2.177 0 1 DEAF CN1CCN(C[C@@H]2CCOc3ccc(Cl)cc3C2=O)CC1 103211988 XQFJTDZAUOPVDN-LBPRGKRZSA-N 308.809 2.169 0 1 DEAF Nc1nc2cc3[nH]c(NCc4cccs4)nc3cc2c(=O)[nH]1 39714908 IQKMJWDYMFWZRF-UHFFFAOYSA-N 312.358 2.055 0 1 DEAF in-vivo COc1c(O)cc(O)c2c1OC[C@@H](Cc1ccc(O)cc1)C2=O 14811065 ZAZTVPBMNCLNOB-SNVBAGLBSA-N 316.309 2.246 0 1 DEAF biogenic NC(=O)c1c(-c2ccccc2)[nH]c2c1ccc1cnc(N)nc12 137973340 BWJORBLWBGOLQL-UHFFFAOYSA-N 303.325 2.459 0 1 DEAF CC1(C)NC(N)=NC(=N)N1OCCCCCOc1ccccc1 45166948 YVFHIUSZCVUXRL-UHFFFAOYSA-N 319.409 2.058 0 1 DEAF COc1ccc(-n2c(S)nnc2-c2csc(N)n2)cc1 96282318 BPHPWEOHICVOMQ-UHFFFAOYSA-N 305.388 2.270 0 1 DEAF CS(=O)(=O)/C=C\c1nc2ccc(F)c(Br)c2[nH]1 586926992 RJNRWVFBSGUGAY-PLNGDYQASA-N 319.155 2.480 0 1 DEAF CSCC(C)(C)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586968265 AUYDJNJVVUUXOJ-UHFFFAOYSA-N 300.405 2.450 0 1 DEAF Cc1ccccc1CNC[C@@]1(O)CCCN(CC(C)(C)C)C1=O 11841433 YTUDWTJUDFLYLJ-IBGZPJMESA-N 318.461 2.484 0 1 DEAF CC[C@H](N)[C@H](O)c1cc(OC)c(Br)cc1OC 13585282 VYFOTQYNYBXYBX-JOYOIKCWSA-N 304.184 2.237 0 1 DEAF COc1ccc(-c2nc3cnc(OC)nc3n(C3CC3)c2=O)cc1 4238544 PIJNQHAAIULLNA-UHFFFAOYSA-N 324.340 2.206 0 1 DEAF CCNC(=O)N1C[C@H](F)[C@@H](OCc2nc3ccc(C)cc3[nH]2)C1 2356382271 UVDWEMUBCKEUFO-FZMZJTMJSA-N 320.368 2.140 0 1 DEAF COc1ccc(C)cc1CC(=O)Nc1sccc1C(N)=O 8802037 NAFDRMZIZLORDF-UHFFFAOYSA-N 304.371 2.345 0 1 DEAF COc1ccc(C(=O)Nc2cc(OC)ccc2C(=O)O)c(O)c1 13375995 JCIVJKZDYVHWMA-UHFFFAOYSA-N 317.297 2.360 0 1 DEAF biogenic Cc1c(O)cc2c(c1O)C(=O)[C@@H](Cc1ccc(O)cc1O)CO2 85644249 BCLOSOAXNORDGH-JTQLQIEISA-N 316.309 2.251 0 1 DEAF biogenic,in-vitro CCC[C@@H](C)Nc1nc(N2CCC(C(N)=O)CC2)ncc1C 82203195 XDNOOAGWBKCABE-GFCCVEGCSA-N 305.426 2.087 0 1 DEAF O=C1OC[C@H]([C@@H](O)c2cccc(O)c2)[C@H]1Cc1cccc(O)c1 95099099 BCHSVZWEGPUPII-IKGGRYGDSA-N 314.337 2.163 0 1 DEAF biogenic,in-vitro CCOC(=O)c1oc2c(C(N)=O)c(OC)cc(OC)c2c1C 96933644 XHXPBGAQFOFRHW-UHFFFAOYSA-N 307.302 2.034 0 1 DEAF O=C1N=NC(C(=O)N(Cc2cccc(F)c2)C[C@@H]2CCCO2)=N1 618012497 LZVXTZYANACMLU-LBPRGKRZSA-N 318.308 2.318 0 1 DEAF O=C(c1ccco1)N1C[C@@H]2[C@H](CCCN2Cc2nccs2)C1 299842435 GDWIABOJQYISHE-CHWSQXEVSA-N 317.414 2.473 0 1 DEAF COC(=O)CC[C@H](N)c1nc2c(Cl)c(Cl)cnc2[nH]1 587258637 PVPKDVIFBUOHLP-LURJTMIESA-N 303.149 2.218 0 1 DEAF [O-][n+]1ccccc1SCc1nc2cc3nc(O)[nH]c3cc2[nH]1 586968258 AGIQRPNQBAMXLO-UHFFFAOYSA-N 313.342 2.071 0 1 DEAF COc1cc2c3c(c1)O[C@@H]([C@H]1NC=Cn4cccc41)[C@@H](C2)C3=O 587436235 ORTPHJDXKBLTNN-ULFGMLNVSA-N 308.337 2.385 0 1 DEAF O=C(c1ccn(C(F)F)n1)n1ncc2ccc(Cl)cc2c1=O 587651851 PYLOZQWCTMJQIY-UHFFFAOYSA-N 324.674 2.330 0 1 DEAF Cc1cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2cc1F 587141876 FHEFAOFWWFKUAA-UHFFFAOYSA-N 323.324 2.464 0 1 DEAF Cn1cc([C@@H]2c3ccsc3CCN2C(N)=O)c(C2CC2)n1 962716777 XPZZMSOTHQDNEU-AWEZNQCLSA-N 302.403 2.385 0 1 DEAF Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCNC3)s1 1772625467 RQKSBVJTEYGKFN-UHFFFAOYSA-N 321.427 2.115 0 1 DEAF C[C@@H]1[C@H]2C(=O)c3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1 169292743 UZBPHRWPBOWFLU-DQNAHFDYSA-N 312.413 2.360 0 1 DEAF CCN(C)C(=O)Oc1ccc2c(c1)N(CCCN(C)C)CC2 169326025 SVXIRJNCBNDFTB-UHFFFAOYSA-N 305.422 2.451 0 1 DEAF O=C(Nc1cc(F)ccn1)c1cc(Oc2cncnc2)ccn1 167485415 FXBAUBWMBYTCIL-UHFFFAOYSA-N 311.276 2.450 0 1 DEAF CN1C(=O)C[C@@]2(C)c3cc(O)cc(Br)c3N(C)[C@H]12 5551165 WXPHLDITUIHZAP-STQMWFEESA-N 311.179 2.050 0 1 DEAF O=S(=O)(O)Oc1cc(O)cc(C=Cc2ccc(O)cc2)c1 2356330061 DULQFFCIVGYOFH-UHFFFAOYSA-N 308.311 2.450 0 1 DEAF COc1ccccc1-c1nnc(N(C)C(=O)[C@H]2CCCO2)s1 4399767 ZZFIBQYYSQSOJY-GFCCVEGCSA-N 319.386 2.356 0 3 DEAF N[C@@H]1C[C@@H]2CCC[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 103259446 GZIJIGBGJSSZQE-CLLJXQQHSA-N 314.838 2.373 0 1 DEAF CCCCOc1cccc(Nc2nc3nonc3[nH]c2=O)c1 1911577990 RNMNMUSNYZZQQQ-UHFFFAOYSA-N 301.306 2.229 0 1 DEAF COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(C)s1 64728417 LCWHWYSPDUIODF-NEBZKDRISA-N 309.431 2.333 0 1 DEAF Cn1cnc2cc(-c3ccc(CO)cc3)nc(NC3CC3)c2c1=O 115622153 SAAFUXWRAXUSLP-UHFFFAOYSA-N 322.368 2.062 0 1 DEAF COc1cc2c(cc1O)CN1CC[C@@]23C=C[C@@H](OC(C)=O)C[C@@H]13 2356631120 PYDMGSCBOZAZJX-XWIAVFTESA-N 315.369 2.118 0 1 DEAF N[C@H](Cc1ccccc1)[P@](=O)(O)[C@H](O)Cc1ccccc1 36332047 GCAZJEZXGDKVLF-HOTGVXAUSA-N 305.314 2.345 0 1 DEAF C=C(c1ccccc1OC[C@H](O)CNC(C)C)n1cnc(C)c1 33886618 LPSXDXCCSPKSIX-MRXNPFEDSA-N 315.417 2.448 0 1 DEAF CC(C)CCN(C)Cc1cn(C[C@@H](O)c2ccccc2)nn1 82157369 YXFXREUVOJNCNN-QGZVFWFLSA-N 302.422 2.490 0 1 DEAF CCCCC(=O)OCCN1N=C(c2cccc(C)c2)OCC1=O 40421275 BACOFMSHRPPDRC-UHFFFAOYSA-N 318.373 2.249 0 1 DEAF C/C=C1/CN2[C@H]3C[C@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4N(C)c1ccccc15 238739343 GUDNSYYCOHLVJR-IGNXSXKDSA-N 306.409 2.364 0 1 DEAF O=C(O)c1cccnc1SCc1nc2c(Cl)ncnc2[nH]1 586966393 CYABJUXRNSQORR-UHFFFAOYSA-N 321.749 2.392 0 1 DEAF COC(=O)[C@H](OC)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587520788 FUXAVDUJSYJJAP-FUHWJXTLSA-N 318.369 2.477 0 1 DEAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3ccccc3[nH]2)c1 586934913 ATUYYTQDUVKEPE-UHFFFAOYSA-N 304.375 2.245 0 1 DEAF COc1cncc(N)c1-c1nc2c(Br)cncc2[nH]1 587252885 RIFOFEIYSMMVTO-UHFFFAOYSA-N 320.150 2.373 0 1 DEAF CCCCN1CCN(Cc2ccc(OC)cc2)[C@@H](CCO)C1 169310666 MMMBNCMLKRVAQA-KRWDZBQOSA-N 306.450 2.364 0 1 DEAF C[C@@]1(C(=O)NC[C@H](O)c2ccccc2)CON=C1c1ccccc1 767837 FNNFMJURYHMAHU-QFBILLFUSA-N 324.380 2.277 0 1 DEAF CC(=O)Nc1nc(C)c(-c2nc(CCC(C)(C)O)no2)s1 103255033 OYAMSQMBKKKJLS-UHFFFAOYSA-N 310.379 2.163 0 1 DEAF O=C(CCC(=O)N1CCC[C@@H]1C(=O)O)CCc1ccccc1 27518613 WGQHHYUMPFEMKB-OAHLLOKOSA-N 303.358 2.044 0 1 DEAF CCC=CC[C@H]1[C@@H](C(=O)N[C@@H](C(=O)O)[C@H](C)CC)CC[C@H]1O 2356723990 YPKSWVPPHNOWDF-GZBLMMOJSA-N 311.422 2.345 0 1 DEAF COc1cc2ccnc3c2c(c1OC)CO[C@]3(CCCO)OC 28524585 DKLCPMTVJIKYFA-KRWDZBQOSA-N 319.357 2.354 0 1 DEAF C[C@]1(CO)C(=O)C[C@]2(C)[C@@H]1CC[C@]1(CO)c3cocc3CC[C@@H]21 2356825328 HCCYBSBHVCBOTO-OBQKDBCYSA-N 318.413 2.460 0 1 DEAF CC(=O)N1c2ccccc2[C@]23CCN4CCC[C@](O)(CC[C@H]12)[C@H]43 13373730 AHSMUPHXDKUHGO-CADBVGFASA-N 312.413 2.053 0 1 DEAF biogenic CCOc1ccc(NC(=O)NCCCc2c[nH]c(N)n2)cc1 42922816 IRMUSXDPPUTQLG-UHFFFAOYSA-N 303.366 2.145 0 1 DEAF NC(=O)c1cccc(OC[C@H]2CN(c3ccccc3)C(=O)O2)c1 49115071 ZUNNHLGHFREVAS-OAHLLOKOSA-N 312.325 2.190 0 1 DEAF Cc1ccc(-c2cc3c(N4CCN(C)CC4)nc(N)nc3[nH]2)cc1 95594909 RIIKZUNEMOQXQT-UHFFFAOYSA-N 322.416 2.267 0 1 DEAF O=C(Nc1cncc(Oc2cncnc2)c1)c1cccc(F)n1 96175653 OVAPGDJHRSUSMH-UHFFFAOYSA-N 311.276 2.450 0 1 DEAF CSCCNCc1ccn(Cc2ccccc2)c(=O)c1O 96173245 QGEIIBDJASWVRH-UHFFFAOYSA-N 304.415 2.055 0 1 DEAF CN(C)C(=O)c1ccc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2c1 586907711 ISDYFXOYMCXIOM-SNVBAGLBSA-N 301.346 2.074 0 1 DEAF COC(=O)C[C@H](C)Cc1nc2c(Br)ccnc2[nH]1 587783231 JEIRGQIVGITLST-SSDOTTSWSA-N 312.167 2.462 0 1 DEAF COc1cncc([C@]2(C)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962891189 CMYXLJATRPWTEU-RDJZCZTQSA-N 316.332 2.092 0 1 DEAF Nc1[nH]c(=NCc2cccnc2)nc2sc(-c3ccco3)nc12 1857633479 UFMNYHKCNGBYQL-UHFFFAOYSA-N 324.369 2.358 0 1 DEAF COc1ccc([C@H]2CCc3nc4nc(N)nc(N)c4cc3C2)cc1 1659301 BFESUMGCEMLGDM-NSHDSACASA-N 321.384 2.470 0 1 DEAF CC=C1CN2[C@H]3Cc4c(n(C)c5ccccc45)[C@@]2(O)C[C@H]1[C@H]3CO 2356401588 JQILJROVLDSOTD-HBXLWWENSA-N 324.424 2.138 0 1 DEAF Oc1ccc(Cc2nnc3ncc(-c4ccccc4)nn23)cc1 6745207 KJLXDZHLCUBLIX-UHFFFAOYSA-N 303.325 2.483 0 1 DEAF CCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc(O)c1OC 64426676 NODNWTANTRFPNW-NSHDSACASA-N 312.797 2.268 0 1 DEAF Cc1cncc(-c2c[nH]c3ncnc(N4CCC[C@@H](O)C4)c23)c1 224875527 PQXAADSTABWHNC-CYBMUJFWSA-N 309.373 2.289 0 1 DEAF O=C(NCCC1CCNCC1)Nc1ccc2nnsc2c1 95583822 RFXWGGMEQRVEMR-UHFFFAOYSA-N 305.407 2.203 0 1 DEAF COC(=O)c1[nH]c2cccc(F)c2c1C(=O)c1ccn(C)n1 587635378 GNMYYMZHZONPOQ-UHFFFAOYSA-N 301.277 2.058 0 1 DEAF CS(=O)(=O)Nc1ccc(-c2csc(CCCO)n2)cc1 587923670 CQQVNCIOBXUECC-UHFFFAOYSA-N 312.416 2.107 0 1 DEAF O=C1COc2cc3[nH]c([C@@H]4C[C@H](O)c5ccccc54)nc3cc2N1 586901805 IKSWXDXTOPOGCH-ABAIWWIYSA-N 321.336 2.463 0 1 DEAF COC[C@H](C)NC1=NN/C(=C2/C=Nc3ccccc32)CS1 13121881 PBTWGEZPLUPCHO-JMVABTLVSA-N 302.403 2.346 0 3 DEAF CCOC(=O)CCCn1ccc2cc(OC)c(OC)cc2c1=O 13800902 PSUTYURXLHSYNC-UHFFFAOYSA-N 319.357 2.362 0 1 DEAF CC(=O)OC[C@@]1(CO)C/C(=C\C=C(C(C)C)C(C)C)C(=O)O1 13805631 OFYCUSOHEDNJOT-ZZZKQGFOSA-N 310.390 2.392 0 1 DEAF N=c1c(C(N)=O)c[nH]c2c(-c3ccc4c[nH]nc4c3)cccc12 1857545075 KNBVDAPXERGDJV-UHFFFAOYSA-N 303.325 2.290 0 1 DEAF O=C(N=c1nc2cc(-c3ccccc3)ccn2[nH]1)c1ccncc1 1857560339 SJKPOELOLNCQDJ-UHFFFAOYSA-N 315.336 2.466 0 1 DEAF C[C@@H](N=c1nc(-c2ccccn2)[nH]c(=N[C@H](C)C2CC2)[nH]1)C1CC1 1857772598 LQIAKXUZNSTYRL-VXGBXAGGSA-N 324.432 2.198 0 1 DEAF COc1ccc(C(=O)Cn2cc[nH]c2=O)cc1OC1CCCC1 6758 HGWZOWHNBASINH-UHFFFAOYSA-N 316.357 2.389 0 1 DEAF CCC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C 428925 DETIACCBTVMRSC-GFCCVEGCSA-N 322.430 2.159 0 3 DEAF Cc1cccc(NC[C@@H](O)Cn2nnnc2-c2ccccc2)c1 6786302 KAOBVLGYAREYMG-MRXNPFEDSA-N 309.373 2.122 0 1 DEAF CCOC(=O)c1ccc(N[C@H]2N=C3C=C(C)NN3S2)cc1 100475330 UUAZCGQPCNZVOG-AWEZNQCLSA-N 304.375 2.343 0 3 DEAF COc1ccc([C@H]2NN/C(=C3\C=Nc4ccccc43)[C@H]2O)cc1 103918615 RGEOYWGDDDRYKF-BCGGDATKSA-N 307.353 2.332 0 3 DEAF CCCN(CCCC(=O)NC)[C@@H]1CCc2c(O)cccc2C1 28002386 FJCBPOLALBONSU-OAHLLOKOSA-N 304.434 2.488 0 1 DEAF CSCCNC(=O)[C@@]1(C)CCN1C(=O)CCc1ccccc1 61905992 RKTXOUAGMKNIFE-QGZVFWFLSA-N 320.458 2.089 0 3 DEAF CS/C=C/C(=O)N1CCC[C@@H]1NC(=O)Cc1ccccc1 39026068 UGYHSFVZFOEWDO-CFRMROPGSA-N 304.415 2.171 0 1 DEAF c1ccc2sc(NC3=NC[C@]4(CN5CCC4CC5)N3)nc2c1 210824045 IXJYVLNPJZDTEH-MRXNPFEDSA-N 313.430 2.132 0 1 DEAF NS(=O)(=O)Oc1ccc2c(ccn2C(=O)C2CCCCC2)c1 1911570874 ZWNDCTHPJIZLMY-UHFFFAOYSA-N 322.386 2.444 0 1 DEAF O=C(N[C@@H]1CCCNC1)c1ccc2[nH]nc(-c3ccncc3)c2c1 145009107 RZBZWRGMKYBNSB-CQSZACIVSA-N 321.384 2.107 0 1 DEAF O=C(NC1CC1)[C@H]1CCO[C@H]2CCN(Cc3ccsc3)C[C@H]21 299842484 GYLLYTJVDQXHPW-JYJNAYRXSA-N 320.458 2.254 0 1 DEAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(Cl)cc2[nH]1 587204350 QOFTVZYBVIPMII-GFCCVEGCSA-N 322.796 2.295 0 1 DEAF CN(C)C(=O)c1ccc2nc(CC(C)(C)CC(=O)O)[nH]c2c1 587954876 BTKUOOFHYMKJEA-UHFFFAOYSA-N 303.362 2.308 0 1 DEAF NS(=O)(=O)c1cc(-c2nc(-c3ccccc3)no2)cs1 74117206 DNEQUSLFWXCBKT-UHFFFAOYSA-N 307.356 2.113 0 1 DEAF CCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1 5853768 TUENCHQASOGYGU-UHFFFAOYSA-N 301.847 2.036 0 1 DEAF O=S(=O)(Nc1ccnn1-c1ccccc1)c1ccc(O)cc1 13809318 WXSPNBONESSMPB-UHFFFAOYSA-N 315.354 2.379 0 1 DEAF Cc1ncoc1C(=O)N[C@H](CCn1cncn1)c1ccccc1 19113343 XPABAVQSEZXWIH-CQSZACIVSA-N 311.345 2.136 0 1 DEAF CCOC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCSC)[C@@H]1C 169712613 YEQPPQKEUICZTH-SKDRFNHKSA-N 313.419 2.457 0 1 DEAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(C)c2c(F)cccc21 206032653 LWBMXABJPLOXGF-AWEZNQCLSA-N 302.305 2.370 0 3 DEAF O=C1c2ccccc2CN1c1nc2ccc(C3=NCCN3)cc2[nH]1 1857537856 NJXQNPQTCQXQSI-UHFFFAOYSA-N 317.352 2.073 0 1 DEAF O=c1[nH]cc(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]1 1746309 ZJQDPXONNQFKKC-UHFFFAOYSA-N 308.337 2.233 0 1 DEAF NC(=O)CN[C@@H]1CCc2cc(OCc3ccccc3F)ccc21 1911581311 QKQGDYQOXHCRTA-QGZVFWFLSA-N 314.360 2.467 0 1 DEAF COc1ccc2c(c1O)[C@]13CCN(C)[C@@H](C2)[C@@H]1CCC(=O)C3 105040651 CDGFTOARGCEWKI-DEYYWGMASA-N 301.386 2.268 0 1 DEAF CCOC(=O)CCNC[C@H](O)COc1cccc2ccccc12 29206595 FJKXRAQZVPCRAI-HNNXBMFYSA-N 317.385 2.122 0 1 DEAF CCCCN1C[C@@H](COC)Oc2cccc(F)c2S1(=O)=O 61931198 YFYCXZDIQSOVQS-NSHDSACASA-N 317.382 2.024 0 3 DEAF CCO[C@@H](c1cc2ccc(=O)oc2cc1OC)[C@@H](O)C(C)(C)O 14589880 SPEUNNBYNAGBGC-JKSUJKDBSA-N 322.357 2.011 0 1 DEAF biogenic CCSCCNc1nc(N2CCN(CC)CC2)ncc1C 82202035 KDOHYRJMELMULL-UHFFFAOYSA-N 309.483 2.092 0 1 DEAF CCOC(=O)CC[C@@]1([C@H](C)O)CC(=O)c2cc(C)cc(N)c2O1 587401356 WCBOAOFSVJKYGK-GTNSWQLSSA-N 321.373 2.005 0 1 DEAF COc1cccc2c1NC(=O)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587400201 LKKRBZNQSKCENZ-SFHVURJKSA-N 324.336 2.399 0 1 DEAF Fc1ccc2c(c1)C[C@@H](c1nc3ccc(-n4cnnn4)cc3[nH]1)O2 587174093 MDCCYVZZZFOOMW-HNNXBMFYSA-N 322.303 2.354 0 1 DEAF COc1ccc(C=O)c(-c2nc3c(OC)cncc3[nH]2)c1OC 587787768 YBRKXMJRUHMATJ-UHFFFAOYSA-N 313.313 2.463 0 1 DEAF CCOC(=O)C[C@@]1(C(C)C)NCCc2c1c(C(C)C)nn2C 962914316 SNNGQELOLZQCOQ-KRWDZBQOSA-N 307.438 2.494 0 1 DEAF Cc1ccc(CNC(=O)CCC(=O)Nc2nnc(C)s2)cc1 5254056 PLCZOCSDPHGUTC-UHFFFAOYSA-N 318.402 2.190 0 3 DEAF CCOC(=O)[C@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1ccccn1 169730671 BJWPFXQZEYSUIO-HUUCEWRRSA-N 312.325 2.468 0 1 DEAF COc1cccc(-c2nnc(N(C)C(=O)[C@@H]3CCOC3)s2)c1 4355793 ZZHHPZDFAZHUFE-LLVKDONJSA-N 319.386 2.213 0 3 DEAF COc1ccc(-[n+]2noc(O)c2CNc2ccc(F)cc2)cc1 103191666 BBDOYVLCTWWSSV-UHFFFAOYSA-O 316.312 2.417 0 1 DEAF Cc1c(NCc2ccc(C(=O)O)cc2)ccc2nc(N)[nH]c(=O)c12 27657523 VJZKCZZSIUMGGC-UHFFFAOYSA-N 324.340 2.124 0 1 DEAF COc1ccc(NS(=O)(=O)c2ccc3c(c2)CNCC3)cc1 27980341 PFOACUADYDRVKM-UHFFFAOYSA-N 318.398 2.142 0 1 DEAF C[C@H](O)[C@H](O)c1ccc(O[C@H](C)[C@H](O)c2ccc(O)cc2)cc1 2356616346 UEAFFWUXCNBJFR-CMKMFDCUSA-N 318.369 2.307 0 1 DEAF O=P(O)(O)COc1ccc(F)c2c1-c1ncsc1C2 36520715 QROBGDDFWSODBL-UHFFFAOYSA-N 301.235 2.367 0 1 DEAF CN1C(=N)N/C(=C\c2c[nH]c3ccc(Br)cc23)C1=O 84672162 GNSVRFWTXROQNX-WCIBSUBMSA-N 319.162 2.268 0 1 DEAF O=S1(=O)N=C(NC23C[C@@H]4CC2C[C@@H](C4)C3)O[C@H]2CCCC[C@H]21 96273942 JIYNZBBFPKEXSA-ZTBCUYEPSA-N 324.446 2.182 0 1 DEAF O=C(O)c1cnc(NC2CCCC2)n2nc(-c3ccco3)nc12 299835349 ZJQWYVBMMUUXKV-UHFFFAOYSA-N 313.317 2.437 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(C=CN(C)[C@H](C)C1=O)CC2=O 587481988 YMKUSFMSCGHLOI-ADLMAVQZSA-N 315.369 2.465 0 1 DEAF CSc1ncc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(N)n1 587412435 YUFPBDLIIXZXCR-LBPRGKRZSA-N 316.386 2.378 0 1 DEAF CC(=O)N[C@H](Cc1nc2c(N)ccnc2[nH]1)c1ccc(C)cc1 587216566 FSHNRDHNYHAWPN-CQSZACIVSA-N 309.373 2.268 0 1 DEAF Cc1ncc([C@@]2(C)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C)n1 962900388 QGBPGZGMWLNBFW-RDJZCZTQSA-N 315.348 2.095 0 1 DEAF COc1ccc(CNc2cc(C(=O)O)nc(C(=O)O)c2)cc1 1772579449 UKUBBLCMGSZXDB-UHFFFAOYSA-N 302.286 2.099 0 1 DEAF CCNS(=O)(=O)c1ccc(N[C@@H]2C[C@H]3CC[C@H]2C3)c(N)c1 1772619475 YWABSRSWWLIIAD-ZIBATOQPSA-N 309.435 2.168 0 1 DEAF COc1c2c(cc3c1C(=O)[C@@H](O)[C@@H](c1ccccc1)O3)OCO2 14728416 MJAIKSJQFBNFDU-HUUCEWRRSA-N 314.293 2.101 0 1 DEAF biogenic COc1ccc(Cn2cc(COC(=O)NCC(C)C)nn2)cc1 203462162 MKLDHPVHHRJUJB-UHFFFAOYSA-N 318.377 2.217 0 3 DEAF COc1ccccc1-c1cncc(C(=O)[C@@H]2CCN(C)C2=O)c1 205750825 WXKDUJFHEASSBB-HNNXBMFYSA-N 310.353 2.418 0 1 DEAF Cn1nc(C2(C)CC2)c2ccc(N=c3[nH]nc4[nH]ccnc3-4)cc21 1857650356 BXHGTUDBHYIGCP-UHFFFAOYSA-N 319.372 2.408 0 1 DEAF CN(C)CCn1c(Cn2nc3ccccc3n2)nc2ccccc21 25533 HRVHPSULNQNCLK-UHFFFAOYSA-N 320.400 2.391 0 1 DEAF CN(C)S(=O)(=O)Nc1cccc(C(=O)Nc2ccccc2)c1 27421103 QBHLMIIWAKVVPJ-UHFFFAOYSA-N 319.386 2.157 0 1 DEAF Nc1nc2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nn12 28862565 DHIGIWGZMLKLAP-UHFFFAOYSA-N 311.732 2.245 0 1 DEAF C[C@@H]1CN(c2c(F)cc3c(=O)ccn(C4CC4)c3c2F)CCN1 72122750 HFDPKCFELCMROV-SNVBAGLBSA-N 319.355 2.413 0 1 DEAF COc1ccccc1-c1nc2c(ccc3nc(N)nc(N)c32)[nH]1 45210435 QRYZGJSIMXXEQI-UHFFFAOYSA-N 306.329 2.346 0 1 DEAF COc1ccc(Sc2c(C)c3c(N)nc(N)nc3n2C)cc1 584905292 OKWZEJPRXOZLRD-UHFFFAOYSA-N 315.402 2.601 0 1 DEAF in-vitro NC(=O)c1ccc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c2c1 587156077 LPFFTDKDSCCBHI-APPDUMDISA-N 310.332 2.142 0 1 DEAF CC[C@H]1OCCC[C@H]1c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586914671 XMJSAARQRJXACX-ZWNOBZJWSA-N 310.375 2.482 0 1 DEAF COC(=O)Cc1ccccc1-c1nc2nc(Cl)c[nH]c-2n1 587783118 FWRIFXDCCYINAP-UHFFFAOYSA-N 302.721 2.340 0 1 DEAF NS(=O)(=O)c1ccc2nc(-c3ccoc3C3CC3)[nH]c2c1 586902204 VXKLZTYLGCHVQN-UHFFFAOYSA-N 303.343 2.348 0 1 DEAF CS(=O)(=O)N1CCC[C@H]2CN3CCc4ccccc4[C@@H]3C[C@H]21 13820203 VMXHRWVVRCYCLY-UAGQMJEPSA-N 320.458 2.030 0 1 DEAF CCCCNC(=O)[C@]1(C)OC(=O)[C@H](CCc2ccccc2)C1=O 169718155 DOHVKBJOYCVAFG-RDTXWAMCSA-N 317.385 2.036 0 1 DEAF N#CN1CC[C@@H](CC(=O)N2CC(c3ccc(F)c(F)c3)C2)C1 1857544982 XLKWTKAHXKPHGV-NSHDSACASA-N 305.328 2.084 0 1 DEAF NC(=O)[C@@H](NC(=O)c1ccccc1)SCc1ccccc1 6575168 QDQWKLNQYZGFCX-INIZCTEOSA-N 300.383 2.161 0 1 DEAF C[C@H]1Cc2cccc(OC[C@@H](O)CN3CCCCC3)c2C1=O 28637010 YFQWLKUHQPTVJL-ZFWWWQNUSA-N 303.402 2.287 0 1 DEAF OCCNc1cc2c(NC3Cc4ccccc4C3)ncnc2cn1 40407842 FKOBWBIPVBBXSD-UHFFFAOYSA-N 321.384 2.008 0 1 DEAF O=C(NC(=S)NNc1ncnc2ccccc12)c1ccccc1 84672510 ZELPJFFQNJKYCL-UHFFFAOYSA-N 323.381 2.261 0 1 DEAF O=C(OC(c1ccccc1)c1ccccc1)[C@H]1CN2C(=O)C[C@@H]2O1 238780886 CEEBXOCAKPHCTA-WBVHZDCISA-N 323.348 2.276 0 1 DEAF CC(=O)NC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587755329 NIYMHDTYOYNWRE-CPFSXVBKSA-N 315.186 2.300 0 1 DEAF CN(C)S(=O)(=O)CCc1nc2cc3ccccc3cc2[nH]1 586931648 HRQCGRABJDKKFG-UHFFFAOYSA-N 303.387 2.150 0 1 DEAF Nc1c(O)cccc1-c1[nH]c2cc(F)ccc2c1[C@@H](N)C(=O)O 587635720 MAEDXUBQDXRADO-CQSZACIVSA-N 315.304 2.346 0 1 DEAF CCOC(=O)CCc1nc2cccc3c2c(c1CC(=O)O)CC3 587211131 CJBODMRWWXVOFK-UHFFFAOYSA-N 313.353 2.456 0 1 DEAF O=C(O)C[C@@H]1c2ccccc2S(=O)(=O)N1Cc1ccccc1 13879135 OCDFMWZRDKFYCI-CQSZACIVSA-N 317.366 2.407 0 3 DEAF N=C(NC[C@H](O)COc1ccccc1)C(Cl)(Cl)Cl 169323795 WMZADZGQWNVXBI-QMMMGPOBSA-N 311.596 2.363 0 1 DEAF CCC(=O)OC(C(=O)O)=C(OC(=O)CC)c1ccc(O)cc1 2356574472 ARVQXVLVLVKNDC-UHFFFAOYSA-N 308.286 2.052 0 1 DEAF CCN1CCC[C@@]12c1ccccc1-c1[nH]c(=O)c3nccn3c12 26731177 FMXDYGIARWQCIJ-SFHVURJKSA-N 306.369 2.362 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@H]4Nc1c(OC)cccc15 2356765157 UVDAFVKYOBEQPK-KSDYHWTFSA-N 322.408 2.349 0 1 DEAF COc1c(C=CC(C)(C)O)c(=O)n(C)c2c(OC)cccc12 2356768597 SXUIUFISUUTEMX-UHFFFAOYSA-N 303.358 2.340 0 1 DEAF CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccoc1C 36330264 FNMILGQBXSXDJL-UHFFFAOYSA-N 316.429 2.488 0 1 DEAF COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CC=C[C@@H](C1)[C@H]23 238761624 KQRZXSFABBICGL-KHDYIWLOSA-N 308.381 2.441 0 1 DEAF O=C(O)Cc1cn(C[C@H](O)CN2CCCCC2)c2ccccc12 299861044 HNOLYVYDGDGIDD-OAHLLOKOSA-N 316.401 2.115 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cc(C(N)=O)cs1)[C@@H](C2)C3=O 587453290 RFZYBBMVYURYAT-ZUZCIYMTSA-N 315.350 2.344 0 1 DEAF COc1cc2c3c(c1)O[C@]1(CCC[C@H](C(=O)O)C1)[C@@H](C2)C3=O 587451676 QWVBHOFTADGNRW-OVSFNBESSA-N 302.326 2.456 0 1 DEAF COC1=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C[C@H](C(=O)O)C1 587402329 BPEVOWCXEOVQLH-BMLIUANNSA-N 317.341 2.306 0 1 DEAF Cc1cc([C@H]2NCCc3nc4ccccn4c32)cc(C=O)c1O 962992115 XNNFKWAKAUDUIE-MRXNPFEDSA-N 307.353 2.396 0 1 DEAF Cc1cc(O)cc(O)c1C(=O)Oc1cc(O)cc(C)c1C(=O)O 14560190 DANZDSKFOPOJCC-UHFFFAOYSA-N 318.281 2.338 0 1 DEAF biogenic,in-vitro CC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 6005087 SJWJPJNDPKSMRX-JYJNAYRXSA-N 323.396 2.377 0 1 DEAF Cc1ccc([C@H]2CN(S(=O)(=O)c3ccccc3)C(=O)N2)cc1 26572577 DFNCVVOTDHRUGM-OAHLLOKOSA-N 316.382 2.450 0 1 DEAF C[C@H](C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)[S@](=O)c1ccccc1 38540715 AIOAECAXKJDCSC-LMOZPRBUSA-N 321.442 2.351 0 1 DEAF COc1cc2c(cc1[C@H]1COc3cc(O)ccc3C1=O)OCO2 14758877 DZXJXYRRENIUNP-GFCCVEGCSA-N 314.293 2.488 0 1 DEAF biogenic Nc1nc2c(s1)CCc1cc(OCP(=O)(O)O)ccc1-2 45259344 GYIJGQYAEZITDA-UHFFFAOYSA-N 312.287 2.005 0 1 DEAF O=C1N=c2ccccc2=C1C=C1C=CN(Cc2ccccc2)C=C1 377466640 OUUHBSHPTZJUKG-UHFFFAOYSA-N 312.372 2.467 0 1 DEAF COc1ccc(-c2cn(CC(=O)NCc3ccccc3)nn2)cc1 473150927 NMSWZBMSNSJGMU-UHFFFAOYSA-N 322.368 2.270 0 1 DEAF Cn1cc(-c2ncc(-c3nc4cc(N)c(N)cc4[nH]3)s2)cn1 587021148 FTJHKSGAKXSSMH-UHFFFAOYSA-N 311.374 2.251 0 1 DEAF Cc1c(Br)cnc2[nH]c(C3(O)CCOCC3)nc12 586913825 PYULCOKAEYYBFK-UHFFFAOYSA-N 312.167 2.027 0 1 DEAF COc1cc2nc(CSc3nnc(S)s3)[nH]c2cn1 587026093 UOIGTEIWEKZYDK-UHFFFAOYSA-N 311.417 2.399 0 1 DEAF CC1(C)OC(=O)C(c2nc3ccc(Br)cc3[nH]2)=C1N 587255783 WMKPWPOLQNVHBB-UHFFFAOYSA-N 322.162 2.331 0 1 DEAF O=C([C@@H]1Cc2ccccc2[C@@]2(CCC[C@@H](O)C2)N1)C(F)(F)F 962729656 ITNUKOABJHTMBO-ZLDLUXBVSA-N 313.319 2.463 0 1 DEAF COc1ccccc1-n1nc(SC)c2c(=O)[nH]c(C)nc21 13585061 BVSOEJBFJWZRMB-UHFFFAOYSA-N 302.359 2.148 0 1 DEAF CCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1 13726780 CHPPBLRQTGLSBZ-UHFFFAOYSA-N 302.378 2.419 0 1 DEAF CC1=C(C(=O)OCC(F)(F)F)[C@@H](c2ccco2)NC(=O)N1 1857624628 BDMVUGLUNORBMC-SECBINFHSA-N 304.224 2.013 0 1 DEAF CCOC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1cccc(O)c1 6385585 RQRFWGMMFZZAKV-ZDUSSCGKSA-N 306.387 2.090 0 1 DEAF CC(=O)Nc1nc(C)c(-c2nc(C(C)(C)CCO)no2)s1 103255030 XZPTXEVLPXPLSH-UHFFFAOYSA-N 310.379 2.120 0 1 DEAF Cc1c(CCO)sc[n+]1Cc1ccc(C(F)(F)F)nc1 29125453 LVVFZTBWBOICDD-UHFFFAOYSA-N 303.329 2.341 0 1 DEAF CCN1[C@H]2CC[C@H]1CC(OC(=O)n1c(=O)[nH]c3ccccc31)C2 100649523 JXIFDWXYOCRXNH-RYUDHWBXSA-N 315.373 2.330 0 1 DEAF CC(=O)S[C@H](C)C(=O)N1[C@@H](C(=O)O)C(C)(C)SC1(C)C 27891306 XYRCIJOHOZMEBP-APPZFPTMSA-N 319.448 2.198 0 1 DEAF Cc1cccc2c1[nH]c(=O)n2C(=O)OC1C[C@@H]2CC[C@H](C1)N2C 26188296 ITSNMEGGEQUGER-FUNVUKJBSA-N 315.373 2.248 0 1 DEAF CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)c1ccc(F)cc1 27728757 OFXXBGPTOQAYRW-VIFPVBQESA-N 313.350 2.159 0 1 DEAF CN1C(=O)[C@@H](Cc2cn(C)c3c(Cl)cccc23)NC1=S 28526340 KDVDIGFRBZSVOL-LLVKDONJSA-N 307.806 2.089 0 1 DEAF COc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OC)C2=O 14728154 OGSJOKOYASYPQN-SJORKVTESA-N 316.309 2.438 0 1 DEAF biogenic COc1cn(C2CC2)nc(-c2ccnn2-c2ccccc2)c1=O 148685407 YSLYWQSAFZJUQS-UHFFFAOYSA-N 308.341 2.440 0 1 DEAF O=C(NCc1ccc(F)cc1Cl)[C@@H]1CCC(=O)N1C1CC1 95565361 JCSSPFNZJQLFQJ-ZDUSSCGKSA-N 310.756 2.249 0 1 DEAF COc1ccc(NC(=O)COc2ccccc2C)c(C(N)=O)c1 473117685 ZWOCNXZHHOXWKW-UHFFFAOYSA-N 314.341 2.120 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)N1CCOCC1 587873043 UISSSEZMXQHSBC-UHFFFAOYSA-N 319.336 2.388 0 1 DEAF Nc1nccc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c12 587173947 DNYIPLYTXALEGX-LLVKDONJSA-N 310.336 2.403 0 1 DEAF CCCS(=O)(=O)N1CCC(c2nc3cc(C)cnc3[nH]2)CC1 586954677 HQAZKZJARSHVGV-UHFFFAOYSA-N 322.434 2.186 0 1 DEAF N=c1[nH]c2nc(-c3csc([C@@H]4CCCO4)n3)nc-2c(Cl)[nH]1 587016833 OLQDHFYGDZEBGV-LURJTMIESA-N 322.781 2.345 0 1 DEAF COc1ccc([C@H]2c3c(n[nH]c3C)Oc3n[nH]c(N)c32)cc1O 1772577739 VBKKAFOEYAYEPD-NSHDSACASA-N 313.317 2.024 0 1 DEAF Cc1c(S(=O)(=O)c2ccc(=O)[nH]n2)oc2cc(Cl)ccc12 11536195 VTAPFQFGVVPFNM-UHFFFAOYSA-N 324.745 2.311 0 1 DEAF c1ccc(CN[C@@H]2[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3C3(OCCO3)[C@H]6[C@@H]52)cc1 169294570 QTKJASAPCAYRLB-WDVIBBPFSA-N 309.409 2.276 0 1 DEAF Cc1nnc(N(Cc2ccccc2)C(=O)c2cnccn2)s1 1349029 XJORFDQSTBLTBL-UHFFFAOYSA-N 311.370 2.484 0 3 DEAF CC(C)N1CC[C@H](CC(=O)O)[C@H](Cc2nc3cnccc3[nH]2)C1 2356302694 PKVLPVVVGDSYOO-CHWSQXEVSA-N 316.405 2.322 0 1 DEAF Cc1ccc2oc(C(=O)OC(CN(C)C)CN(C)C)cc2c1 2471751 VYGSDUYHLJSPOA-UHFFFAOYSA-N 304.390 2.390 0 1 DEAF O=S1(=O)N=C2CCCCCN2[C@H](c2ccc(Cl)cc2)N1 2643762 BXSHJRBAPNPSRA-CYBMUJFWSA-N 313.810 2.461 0 3 DEAF c1ccc(CN[C@H]2[C@H]3[C@H]4[C@@H]5[C@@H]6C[C@H]4[C@@H]2[C@H]6C2(OCCO2)[C@H]53)cc1 101263661 QTKJASAPCAYRLB-OOXLKWQUSA-N 309.409 2.276 0 1 DEAF O=c1c2cc(Cl)ccc2nnn1CCCCn1ccnc1 26380570 OEYFULVMUUDACN-UHFFFAOYSA-N 303.753 2.122 0 1 DEAF COc1ccc(CN2CCOC[C@@H](Oc3cccnc3)C2)cc1 2356534971 VBDVTAJXCRRSAA-SFHVURJKSA-N 314.385 2.370 0 1 DEAF Nc1nc(N[C@H]2CCCNC2)sc1C(=O)c1cccc(F)c1 71317439 NIIWDVWAZLNFPB-NSHDSACASA-N 320.393 2.259 0 1 DEAF N#CN1CC[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2F)C1 618017221 HPLFNLOQCIYZFR-MRVPVSSYSA-N 317.242 2.466 0 1 DEAF Nc1c(Cl)ncnc1-n1ncc2ccc(Cl)cc2c1=O 587651526 LJTXXJQPYAPRLA-UHFFFAOYSA-N 308.128 2.065 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)O)(c1ccc(O)cc1)O2 587403378 HNQWYLOFSWTING-QGZVFWFLSA-N 313.309 2.228 0 1 DEAF Cn1cccc1C(=O)N1C[C@H]2ON=C(c3ccc(F)cc3)[C@@H]2C1 74379045 KDHWHRAXKGIURX-UKRRQHHQSA-N 313.332 2.039 0 1 DEAF COC(=O)[C@H](C)N1C(=O)S/C(=C\C=C\c2ccco2)C1=O 96525646 GWKNZVWFQKSEKO-IKECMGMNSA-N 307.327 2.434 0 1 DEAF NC(=O)/C=C\c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12 1772625701 IIBQLYSZHMEQIH-UPHRSURJSA-N 322.315 2.413 0 1 DEAF CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)c(Cl)c2)C(=O)O1 11524847 CQEMOVLXFQIJNK-NSHDSACASA-N 310.737 2.004 0 1 DEAF O=C(NCCc1ccc(F)cc1)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O 169691574 OECIMCWMCSINEQ-CTHBEMJXSA-N 305.349 2.231 0 1 DEAF CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)N(C)CCS2 6802479 LSTKGFRHUHINGO-AWEZNQCLSA-N 319.474 2.443 0 1 DEAF C/C=C/C(C)=C/[C@@H](C)C(=O)C[C@H]1C[C@H](CC(N)=O)CC(=O)O1 8650307 FFZDOSTVPSVWNB-UCVJMPIJSA-N 307.390 2.301 0 1 DEAF in-vitro COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1(C)c1ccccc1 100103962 SDBXJNVZBDETNW-UHFFFAOYSA-N 315.369 2.442 0 1 DEAF Cc1ccc2nc3n(c2c1)[C@H](CNC(=O)c1cccnc1)COC3 2356741197 UNNUVGNWFFQUCV-CQSZACIVSA-N 322.368 2.241 0 1 DEAF CNc1cc(N(C)Cc2ccc(F)cc2)nn2c(C)nnc12 213518319 FEDNFGKDPCVEHU-UHFFFAOYSA-N 300.341 2.250 0 1 DEAF CC[C@H](C)c1nc2nc(N3CCC[C@H](CO)C3)ccc2[nH]c1=O 82231556 NOOUSUVLSOJUIE-RYUDHWBXSA-N 316.405 2.040 0 1 DEAF Cn1cc(-c2c[nH]c3ncnc(N4CCC[C@@H](F)C4)c23)cn1 224891536 RGEQUVWPMKHSRY-LLVKDONJSA-N 300.341 2.297 0 1 DEAF O=C1[C@H]2CN(Cc3nccs3)C[C@@H]2CN1c1ccsc1 299841740 DRWZUZSLLJOTLC-PWSUYJOCSA-N 305.428 2.299 0 1 DEAF Cc1ccc(CN2C[C@@H](OCC3CCOCC3)[C@H]3COC[C@H]32)o1 299841978 HBNASXCAGIFXIU-RCCFBDPRSA-N 321.417 2.230 0 1 DEAF Cc1c(OC(=O)N(C)C)c2c(c[n+]1C)CO[C@@H](C(C)(C)C)OC2 653822619 DKOODHGEXKPUNA-OAHLLOKOSA-N 323.413 2.299 0 1 DEAF Oc1nc(O)c2ccc(-c3ccc4nc(O)sc4c3)nc2n1 587563809 LCGCUPQBIJIGND-UHFFFAOYSA-N 312.310 2.418 0 1 DEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnn[nH]1 587594106 KHEMYJVBBQOLKW-BBRMVZONSA-N 309.281 2.213 0 1 DEAF COC(=O)CC[C@H](N)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587260415 VRHSKWRGVJTBRK-BYPYZUCNSA-N 305.231 2.072 0 1 DEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2c(Cl)ccnc2[nH]1 587256574 LACBLRDRIRVYJR-SECBINFHSA-N 310.785 2.213 0 1 DEAF COc1cc(-c2nc3ccnc(OC)c3[nH]2)cc(OC)c1O 587785437 LXMUBWOJLBWOPU-UHFFFAOYSA-N 301.302 2.356 0 1 DEAF Nc1cc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2cn1 587041418 NMCNRUWWLCCHDN-ZFWWWQNUSA-N 311.414 2.486 0 1 DEAF Nc1nc(O)c2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2n1 587074796 ZOZFYQXWKMGOOL-UHFFFAOYSA-N 315.764 2.568 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1cnccn1)O2 587387936 VAGYRRCOHFGPKG-UKTKYZJWSA-N 324.384 2.303 0 1 DEAF Cc1ccc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c2n1 587224364 IGKXTMWVSUVCLC-LBPRGKRZSA-N 310.357 2.350 0 1 DEAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1c[nH]c3nccc-3c1)NCC2 962935460 ZREQWHXOSSUXPY-QGZVFWFLSA-N 320.396 2.451 0 1 DEAF CC[C@H](C)OC(=O)C[C@@]1(C)NCCc2c(C(=O)O)cccc21 963121671 KSYHNVDKZNYVID-APPDUMDISA-N 305.374 2.478 0 1 DEAF COc1cc2c(cc1OC)[C@@H](c1ccc(O)nn1)N(C)[C@H](C)C2 962577281 YAKGQLGYETWWCQ-QGHHPUGFSA-N 315.373 2.165 0 1 DEAF COc1ccc2c3nn(-c4ccc(OC)nc4)c(=O)c-3c[nH]c2c1 1772573866 PGJSGISRRSZYOK-UHFFFAOYSA-N 322.324 2.231 0 1 DEAF Clc1cc(-c2nn[nH]n2)ccc1-c1ccc(-n2cnnn2)cc1 1857770351 ZUFCORFCJPYILH-UHFFFAOYSA-N 324.735 2.163 0 1 DEAF CCOCCCNC(=O)c1nnc(Cc2ccc(C)cc2)o1 6822770 MLGJAGFUKLZWKD-UHFFFAOYSA-N 303.362 2.125 0 1 DEAF CNC(=O)[C@@H](OC)c1ccccc1COC(=O)c1ccccc1 103177172 UHAFXWBCRJCJND-INIZCTEOSA-N 313.353 2.477 0 1 DEAF CCCN(CCC)CCc1ccc(O)c2c1[C@](C)(O)C(=O)N2 28008348 ZUHFNSXBLQNZMI-KRWDZBQOSA-N 306.406 2.216 0 1 DEAF Cc1cn([C@@H]2C[C@H](c3ccccc3Cl)N(C)O2)c(=O)[nH]c1=O 64491869 DVFJWKABFJXNLS-OLZOCXBDSA-N 321.764 2.005 0 1 DEAF COc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1 34020136 AOXADOPTSUIEGJ-UHFFFAOYSA-N 322.328 2.120 0 1 DEAF Nc1nc(N)c2c(ccn2Cc2cc3c(cc2Cl)OCO3)n1 45193071 LKQLWBOSBIPZBK-UHFFFAOYSA-N 317.736 2.026 0 1 DEAF COCCOc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O 43073965 KCXYHUJEGPMBKM-SECBINFHSA-N 306.387 2.470 0 1 DEAF Cc1cnc(N2C[C@H](C)O[C@@H](C)C2)nc1NCc1ccccn1 82203408 NJIZYKVQNLRKJD-KBPBESRZSA-N 313.405 2.406 0 1 DEAF CCOn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O 98084582 ZAZAWQPNYMISFK-UHFFFAOYSA-N 306.387 2.260 0 1 DEAF Cc1n[nH]c(C)c1CN(C)[C@@H](C(=O)O)c1ccc2c(c1)OCO2 95368743 VJDLUBDQDGUONP-OAHLLOKOSA-N 317.345 2.013 0 1 DEAF O=C(O)COc1ccccc1CN1CCC[C@H]1c1cnccn1 257202385 ALNHTBPGYSWONH-HNNXBMFYSA-N 313.357 2.277 0 1 DEAF COC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)C[C@H]2CC[C@H]1N2C 253688922 KXYMHOPZXNZJHG-VMUDFCTBSA-N 319.401 2.443 0 1 DEAF Cc1cnc([C@H](C)NC(=O)c2cc(O)n(-c3ccccc3)n2)[nH]1 618020150 HMEHAJHDERTETE-NSHDSACASA-N 311.345 2.100 0 1 DEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(C)cc(Br)c2[nH]1 587234434 GBKUXRJFAIDWBS-JGVFFNPUSA-N 308.179 2.483 0 1 DEAF CNS(=O)(=O)c1cc(-c2nc3cc(Cl)ccc3[nH]2)n(C)c1 586946927 FUUBIGLKPLJIEH-UHFFFAOYSA-N 324.793 2.130 0 1 DEAF Nc1cc2nc(C(F)(Br)Br)[nH]c2cn1 587087804 VCOIKDZSAGJRRE-UHFFFAOYSA-N 323.951 2.410 0 1 DEAF O=C(CCc1nnc(S)[nH]1)NC12CC3CC(CC(C3)C1)C2 17191800 YKWRVLMSLLDHPR-UHFFFAOYSA-N 306.435 2.111 0 1 DEAF Cc1ccccc1COc1ccc(-c2nnn(CCO)n2)cc1 13744456 DIFVEQDATPABRV-UHFFFAOYSA-N 310.357 2.220 0 1 DEAF O=C1NC(=O)[C@@H](COCc2ccccc2)C2=C1SCCC2 1645970 SNVHGZHXWUFBIB-ZDUSSCGKSA-N 303.383 2.257 0 1 DEAF O=C(Nc1nccs1)[C@@H]1C(=O)N2CCCc3cc(F)cc1c32 100658644 UJXVJWUETVSPES-LLVKDONJSA-N 317.345 2.297 0 1 DEAF CC(=O)C[C@H](OC(C)=O)C1=CC[C@@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C 254239112 XXKCCBFCBFYRGB-MHNJDXPRSA-N 308.374 2.431 0 1 DEAF c1ccc(CN[C@@H]2[C@@H]3[C@H]4C[C@@H]5[C@@H]3C3(OCCO3)[C@@H]3[C@H]5[C@@H]4[C@@H]23)cc1 261160538 QTKJASAPCAYRLB-WGQGPVNXSA-N 309.409 2.276 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(CC[C@H](CC(=O)O)C1)[C@@H](C2)C3=O 587451141 PBWYTWTYSBNPHA-CIBPLQMKSA-N 302.326 2.456 0 1 DEAF COC(=O)c1cc2[nH]c(CC(C)(C)CC(=O)O)nc2cc1OC 587955536 MONBPQRZWOPAAQ-UHFFFAOYSA-N 320.345 2.402 0 1 DEAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)N1CCNC(=O)C1 587626361 FXZMBIIYLPTUQG-UHFFFAOYSA-N 305.765 2.010 0 1 DEAF Cc1c(Br)ccc2nc(C[C@H](O)CC(=O)O)[nH]c12 586888510 IDELFPMZPBBHHV-ZETCQYMHSA-N 313.151 2.012 0 1 DEAF CNS(=O)(=O)c1cc(-c2nc3c(C)cc(C)cc3[nH]2)n(C)c1 586946992 HMOONPZTZJHNGP-UHFFFAOYSA-N 318.402 2.093 0 1 DEAF CCOc1n[nH]c(-c2nc3ccc(C(N)=O)cc3[nH]2)c1Cl 587065051 KSNVSSAKWKOESC-UHFFFAOYSA-N 305.725 2.104 0 1 DEAF COc1ccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C)cc1 1772579209 FWRPDUCERGBNSB-UHFFFAOYSA-N 320.370 2.173 0 1 DEAF CN1[C@H]2CC[C@H]1CC(NC(=O)c1cnc3ccccc3c1N)C2 100759252 SQLJERVACOKVCT-STQMWFEESA-N 310.401 2.172 0 1 DEAF CC(=O)SC[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21 28107309 MVSLAIDPVNAJAA-BQUFFADESA-N 313.419 2.147 0 1 DEAF O=C(c1ccccc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 29059015 SDVZIPBQRATVCN-UHFFFAOYSA-N 324.727 2.400 0 1 DEAF Nc1nc(-c2c(F)cc(F)cc2F)c(Br)c(=O)[nH]1 29552220 GOHRPAGBNNVHRD-UHFFFAOYSA-N 320.068 2.199 0 1 DEAF OC[C@H]1CN=C(c2nn(Cc3ccccc3)c3ccccc23)O1 73198061 MZNREPZNJPXESJ-CQSZACIVSA-N 307.353 2.222 0 1 DEAF CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@H]2CCC[C@H](C)[C@]21C 13486286 YRYLPGBBQAUIFV-CAJQYODRSA-N 308.374 2.326 0 1 DEAF biogenic Oc1ccc(CNc2ncnc3c2ncn3[C@@H]2CCCO2)cc1 40404151 MMKBTQNRHDPJOK-ZDUSSCGKSA-N 311.345 2.453 0 1 DEAF CN1C(=O)N(c2ncc(C#Cc3ccccc3)cn2)CC12CC2 144294656 ZZBWUWGXCWXVJV-UHFFFAOYSA-N 304.353 2.281 0 1 DEAF O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)C1CCC1 95872148 GKSFVSJNGAZFNM-UHFFFAOYSA-N 301.302 2.246 0 1 DEAF CC(C)(O)C[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12 238753585 AGRRTROKJISJAQ-JTQLQIEISA-N 318.325 2.440 0 1 DEAF CCOCCOCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587778889 RPQKHZGMEMHYBZ-UHFFFAOYSA-N 304.325 2.441 0 1 DEAF CC(=O)NC1(c2nc3cccc(C(N)=O)c3[nH]2)CCC(C)CC1 587234308 JDDAEIBZQPOKJV-UHFFFAOYSA-N 314.389 2.203 0 1 DEAF Cc1cc2ncc([C@@]3(C)NCCc4c(C)ccnc43)c(C)n2n1 963069340 MCEFXSHZHLUPLO-GOSISDBHSA-N 307.401 2.459 0 1 DEAF Cn1cc(C(=O)N2CCCC2)c2c3ccccc3n(C)c2c1=O 423560 PLBAGZXIQWDOPO-UHFFFAOYSA-N 309.369 2.266 0 1 DEAF Cc1cccc(NC[C@H](O)Cn2nnnc2-c2ccccc2)c1 6786298 KAOBVLGYAREYMG-INIZCTEOSA-N 309.373 2.122 0 1 DEAF CC(C)(C)c1nc(C[C@H](N)C(=O)O)cn1Cc1ccccc1 29412129 WFURCOMLLIIFHC-AWEZNQCLSA-N 301.390 2.183 0 1 DEAF O=C1[C@@H]2CCC[C@H](O)[C@@H]2N=C2c3[nH]c4ccccc4c3C=CN12 2356692071 IHKOKXIVONUPSU-VHDGCEQUSA-N 307.353 2.271 0 1 DEAF C1=C[C@H]2OCO[C@@H]2C2=CN3CCc4cc5c(cc4[C]3C=C12)OCO5 2356835736 OGXDZPJPMOCMMI-VQIMIIECSA-N 322.340 2.289 0 1 DEAF CC(C)Cc1ccc([C@H](C)C(=O)N2C(=O)CN(C)C2=O)cc1 1911577033 VSBFTPJAKZEBMR-LBPRGKRZSA-N 302.374 2.409 0 1 DEAF CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(N)cc2)NC(=O)N1 40566948 XBGZMWSCMHNIBL-HNNXBMFYSA-N 315.373 2.383 0 1 DEAF Cc1ccc2c(c1)[C@@H]1CS(=O)(=O)N(C3CCCC3)CN1C2 96020138 NERFGZITUPYEDM-INIZCTEOSA-N 306.431 2.397 0 3 DEAF CCOC(=O)CNC(=O)NCc1ccc(-c2ccncc2)cc1 653856866 UQMUJKWUTLTIJG-UHFFFAOYSA-N 313.357 2.111 0 1 DEAF N[C@@]1(c2nc3cnc(Cl)[nH]c-3n2)C[C@H]1c1ccccc1F 587158914 YZCWSCUJTIRYLH-RTHLEPHNSA-N 303.728 2.439 0 1 DEAF COC(=O)C12CC([C@H]3CC(=O)c4cc(C)cc(N)c4O3)(C1)C2 587398622 FZLJKKBCJULKOC-NVPAJSRCSA-N 301.342 2.254 0 1 DEAF COC(=O)C[C@H](C)Cc1nc2cnc(C(F)(F)F)[nH]c-2n1 587784264 GPDIBXUIRINKIM-ZCFIWIBFSA-N 302.256 2.065 0 1 DEAF CCCc1c(O)ccc2c1O[C@@]1(CC=CN(C)C1=O)CC2=O 587490595 YRJWKAKCQRWHAL-KRWDZBQOSA-N 301.342 2.425 0 1 DEAF O=C1COC[C@@]2(C1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962721529 VUXBNKCZXIBYBT-PXAZEXFGSA-N 321.417 2.374 0 1 DEAF Cc1c(CN[C@H]2CC(=O)N(C3CCCCCC3)C2)cnn1C 12439653 TWDVDTDODHUSMB-HNNXBMFYSA-N 304.438 2.142 0 1 DEAF CCSCCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@@H]1C 13294309 KVVMWZXEMDXAJY-CABZTGNLSA-N 313.419 2.457 0 1 DEAF O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2ccc3c(c2)OCO3)C1 19882175 VZFXWAWGHQSKOJ-CABCVRRESA-N 324.380 2.196 0 1 DEAF CN1CCN(c2cc(-c3ccncc3)nc3cnccc23)CC1 1857541073 IPBYKDMZIJGDRJ-UHFFFAOYSA-N 305.385 2.444 0 1 DEAF CC[C@@H](C)NC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12 3895571 NFTMPQDWNWWZQA-SNVBAGLBSA-N 318.373 2.084 0 3 DEAF CC(=O)c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)s1 101077469 QCTFBHUNXGTZBD-UHFFFAOYSA-N 305.355 2.408 0 1 DEAF CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(CN)c1 28336123 MKPZFVCVTMLOCO-UHFFFAOYSA-N 313.401 2.001 0 1 DEAF CCNC(=O)[C@]1(C)CCN(C(=O)c2ccc(F)cc2Cl)C1 61904588 ZWSQECSNCGTTCS-OAHLLOKOSA-N 312.772 2.467 0 3 DEAF CCC(=O)N1CC[C@@](C)(C(=O)Nc2ccc(OC)c(OC)c2)C1 61896753 YZNJHYCDVVVFCY-QGZVFWFLSA-N 320.389 2.291 0 3 DEAF O=C(N[C@@H](COP(=O)(O)O)c1ccccc1)c1ccccc1 27999653 ZDQMHUTXMJMALF-AWEZNQCLSA-N 321.269 2.267 0 1 DEAF CO[C@@]1(c2cc(O)ccc2O)C=C(CCC=C(C)CO)C(=O)O1 2356860285 UDTACTJGELZAGR-KRWDZBQOSA-N 320.341 2.099 0 1 DEAF CC1(C)CN2C(CS(=O)(=O)c3ccccc3)=CSC2=N1 49756668 MMPBGDKQKFYGPP-UHFFFAOYSA-N 308.428 2.499 0 1 DEAF CN1C(=O)CC[C@@H]1C(=O)NCc1cccc(C(F)(F)F)c1F 95565082 FSTPGTUPFFEIFL-SNVBAGLBSA-N 318.270 2.082 0 1 DEAF CCO[C@H]1CC[C@H]2[C@@H]1OCCN2CCOCc1ccccc1 299841933 BUDDBQORSFPDPV-BZSNNMDCSA-N 305.418 2.472 0 1 DEAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3nccc(N)c3[nH]2)cc1 587783817 ASDBZJCBJAAPRL-NWDGAFQWSA-N 308.341 2.484 0 1 DEAF Cc1ccc2c(ccc3nc(C4=C(N)C(C)(C)OC4=O)[nH]c32)n1 587255323 LJRMPZFASBSUFC-UHFFFAOYSA-N 308.341 2.425 0 1 DEAF COc1cc(-n2sc3ncccc3c2=O)cc(OC)c1OC 13738531 HJNBQCKDARYWOG-UHFFFAOYSA-N 318.354 2.473 0 1 DEAF NC(=O)[C@H]1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1 13860517 GAYVHWSATJYQJN-SFHVURJKSA-N 324.424 2.463 0 1 DEAF N#CN1CCO[C@@H](C(=O)Nc2ccc(-c3ccccc3)cc2)C1 1857599041 BVHBQNYXBZCWFG-QGZVFWFLSA-N 307.353 2.474 0 1 DEAF CCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H](C)C(=O)O 28261861 HSWKRUJJVQSUAB-RISCZKNCSA-N 319.357 2.008 0 1 DEAF Cc1nc(N)nc(N)c1NC(=O)C12CC3CC(CC(C3)C1)C2 27425005 DVMGYNDSEAONDP-UHFFFAOYSA-N 301.394 2.104 0 1 DEAF CCOC(=O)c1cnc(CN)c2cc(OCC)c(OC)cc12 29339945 VZJJQOKUHVHPEW-UHFFFAOYSA-N 304.346 2.278 0 1 DEAF CCOC(=O)c1cnc(CN)c2cc(OC)c(OCC)cc12 29338799 TYPYUPKDOPSNLB-UHFFFAOYSA-N 304.346 2.278 0 1 DEAF CC=CC(C)=C[C@H](C)C(=O)C[C@@H]1C[C@@H](CC(N)=O)CC(=O)O1 2356597381 FFZDOSTVPSVWNB-IHRRRGAJSA-N 307.390 2.301 0 1 DEAF CCc1nc(C(=O)NCc2ccc(C(=O)OC)cc2)cs1 82069907 FSIDVSBTZNPEFH-UHFFFAOYSA-N 304.371 2.422 0 1 DEAF O=c1nc(N2CCOCC2)oc2ccc(-c3cccnc3)cc12 653687104 OUYDDPAZLBOAAI-UHFFFAOYSA-N 309.325 2.087 0 1 DEAF Sc1nc(S)c2nc(Cc3csc4nccn34)[nH]c2n1 587041216 XGMQIKPYJNLLKJ-UHFFFAOYSA-N 320.428 2.230 0 1 DEAF Cc1c(F)cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1F 587135235 WDFNJMMEVFWFJG-UHFFFAOYSA-N 323.324 2.464 0 1 DEAF Nc1cc(C(=O)O)ccc1Cc1nc2c(Cl)ccnc2[nH]1 587249890 PLKRHGYHDMBFBG-UHFFFAOYSA-N 302.721 2.483 0 1 DEAF CCCOc1cc(C[C@@H]2CN=C(N)N=C2N)cc(OCCC)c1 13757862 HPNCAZXFCHZMRO-CYBMUJFWSA-N 318.421 2.108 0 1 DEAF CCN1CCC(c2cnn(-c3nccc4c(O)ncnc34)c2)CC1 1857612725 CLDDHWNJFOWJLH-UHFFFAOYSA-N 324.388 2.115 0 1 DEAF CNC[C@H](O)CN1CCc2c(cccc2Nc2ccccc2)C1 1857619447 ILMSCLZXPITTOT-KRWDZBQOSA-N 311.429 2.369 0 1 DEAF CN[C@@H](C)CCNCCCCCCCNCC[C@H](C)NC 13650047 LXAPBJWJUXHJMY-IRXDYDNUSA-N 300.535 2.112 0 1 DEAF C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC(=N)N2 38192537 LLAKESJIQFAQJA-ABPVWNRCSA-N 304.434 2.498 0 1 DEAF C=C(c1ccccc1OC[C@@H](O)CNC(C)C)n1ccnc1C 34767858 CSYYTSAKDHLJGH-INIZCTEOSA-N 315.417 2.448 0 1 DEAF CN[C@@H]1CCN(c2nc(N)nc3c2CCCC32CCCC2)C1 49111970 KTIHAAVUVHUODX-GFCCVEGCSA-N 301.438 2.005 0 1 DEAF Nc1nc(SCc2cccc(F)c2F)nc2nc(O)cnc12 84742650 LUBSJTIQAOZACI-UHFFFAOYSA-N 321.312 2.278 0 1 DEAF Cc1nc2cc(-n3ncc(C(=O)c4ccc[nH]4)c3N)ccc2[nH]1 149898363 DMPRVNCJBAALGL-UHFFFAOYSA-N 306.329 2.198 0 1 DEAF Cc1ccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1 143386201 JAYKNSBGDYMHIU-CYBMUJFWSA-N 308.389 2.376 0 1 DEAF O=[n+]1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)n(O)c2ccc(Cl)cc21 95575358 OWEUKDDVWHJJAY-IQJOONFLSA-N 307.761 2.442 0 1 DEAF C[C@]12CC(=O)[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@]43C)[C@H]1CC(=N)N2 253664636 LLAKESJIQFAQJA-QYDUYHHOSA-N 304.434 2.498 0 1 DEAF COC(=O)CC1CC2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587445270 YEUDOJRYERZARB-IGTVPJFBSA-N 302.326 2.155 0 1 DEAF Cc1cc(C)n(CC(=O)n2ncc3ccc(Cl)cc3c2=O)n1 587652710 FOOZTWOHESDMIY-UHFFFAOYSA-N 316.748 2.204 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2c(C)nccc2[nH]1 587229473 BBAGAAGAIXRKIV-OLZOCXBDSA-N 316.405 2.303 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3nc(N)sc3C1)O2 587415405 RRRGCTBUPKRXGM-MRXNPFEDSA-N 315.398 2.509 0 1 DEAF C[C@H](O)c1c(Cl)cncc1-c1cnc2c(c1)CCN2C(N)=O 1772608327 ICISAHGHYBQUTD-QMMMGPOBSA-N 318.764 2.292 0 1 DEAF CC(C)(N)C(C)(C)N=c1nc(-c2ccncc2)[nH]c2cnccc12 1857541772 MYPGOQOVEQKGDN-UHFFFAOYSA-N 322.416 2.437 0 1 DEAF Cc1cc2[nH]ncc2cc1-c1cccc2c(N)c(C(N)=O)nnc12 205296276 IRMJEKARXQRXOY-UHFFFAOYSA-N 318.340 2.163 0 1 DEAF NC(=O)c1cncc(-c2ccccc2O[C@@H]2C[C@H]3CNC[C@@H]2C3)c1 58583671 OUHSMVDDOPDHGW-XAYKYTGQSA-N 323.396 2.224 0 1 DEAF CN1[C@H]2CC[C@@H]1CC(OC(=O)n1c(=O)[nH]c3ccc(F)cc31)C2 26185213 ZTIQUYUTAZNUAN-FOSCPWQOSA-N 319.336 2.079 0 1 DEAF Cc1noc(-c2cc3cc(-c4nc(C(N)=O)[nH]c4C)ccc3[nH]2)n1 115833514 HRCIRIMJDZIYSN-UHFFFAOYSA-N 322.328 2.324 0 1 DEAF CS[C@]1(C)C(=O)Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc21 29414298 PTPOEROYLRTVIA-AYVTZFPOSA-N 303.387 2.077 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@@H](C)[C@@H]4[C@@H](C2)N(C)CC[C@@]341 29414778 XENDXLLQEKTAFL-CCXSKXLDSA-N 313.397 2.179 0 1 DEAF CCCN1C(=O)N(CCC)[C@@]2(OC(=O)c3ccccc32)C1=O 40568292 GYZCROSSOGWDJC-INIZCTEOSA-N 302.330 2.094 0 1 DEAF CCc1nc(C(=O)NCC(=O)NCCC2=CCCCC2)cs1 82071982 PICKPUYIGNOUIM-UHFFFAOYSA-N 321.446 2.442 0 1 DEAF COc1cc(/C=C/C(=O)O)ccc1OCCCCO[N+](=O)[O-] 95556921 QUMLMSGIJMAYKM-FNORWQNLSA-N 311.290 2.160 0 1 DEAF C[C@H]1C[C@@H]([C@H]2CC[C@@H]3N2CCCC[C@]32C[C@@H](C)C(=O)O2)OC1=O 238767516 FOGTVYCUHQOMDW-DCHJFAOXSA-N 321.417 2.277 0 1 DEAF COc1cnc2c3c(nccc13)-c1c(N(C)C)ccnc1C2=O 84541646 JJXIXCZCTTWZLB-UHFFFAOYSA-N 306.325 2.311 0 1 DEAF O=C(O)c1cccc(Cn2ccc3cc4c(cc3c2=O)OCO4)c1 653748847 WPNDFFKLHKORQE-UHFFFAOYSA-N 323.304 2.477 0 1 DEAF COC(=O)Nc1ccc(-c2nc3ccc(CCO)cc3[nH]2)cn1 587245153 OUVDYLJCTZRRPC-UHFFFAOYSA-N 312.329 2.338 0 1 DEAF CCc1cc(O)nc(SCc2nc3cc(N)c(N)cc3[nH]2)n1 586966565 IUBPVKYPAISAQI-UHFFFAOYSA-N 316.390 2.078 0 1 DEAF COc1ncc(F)cc1[C@@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962894004 GQNYDMOPIVGHQV-UONOGXRCSA-N 320.295 2.057 0 1 DEAF N=c1oc2cc(O)cc(O)c2cc1C(=O)Nc1cccc(O)c1 3929472 YIQNRPWXBRKIAV-UHFFFAOYSA-N 312.281 2.281 0 1 DEAF Nc1ccc([C@@]2(O)C(=O)Nc3cc(C(F)(F)F)ccc32)c(O)c1 29251634 WRSXXZODADYNAH-CQSZACIVSA-N 324.258 2.181 0 1 DEAF O=C(O)C(=O)Nc1nc(-c2cc(-c3ccccc3)on2)cs1 27708113 PJEHOCVLYRBGGH-UHFFFAOYSA-N 315.310 2.488 0 1 DEAF CCOC(=O)[C@@H]1CS[C@@H](CCc2ncc(C)c(OC)c2C)N1 29550620 BZUOXURMYFWWEN-KBPBESRZSA-N 324.446 2.234 0 1 DEAF COCCNC(=O)Nc1cc2[nH]nc(-c3ccccc3)c2cn1 219764716 FXTMCUYKDDYXHQ-UHFFFAOYSA-N 311.345 2.393 0 1 DEAF CS(=O)(=O)c1ccc(/C(=C\c2ccc(O)cc2)C(=O)O)cc1 95588000 DLUUFWSPAKZYQH-XNTDXEJSSA-N 318.350 2.421 0 1 DEAF C[C@]12CC(=O)[C@]3(O)c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O 299883927 SFKWNXMCWYTYOQ-BODMPHMZSA-N 300.354 2.100 0 1 DEAF CCOC(=O)[C@@H]1CSC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587416006 ZZUABBRFGYIPEM-MEDUHNTESA-N 321.398 2.207 0 1 DEAF COc1c(F)ccc(-c2nc3ccc(CCO)cc3[nH]2)c1N 587133392 PWOOJCBNQGEXKS-UHFFFAOYSA-N 301.321 2.495 0 1 DEAF COC(=O)c1ccc2nc([C@H](C)Sc3ncccn3)[nH]c2n1 586963979 SYROCMUUJUHHRE-QMMMGPOBSA-N 315.358 2.388 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C(C)(C)CN1CCOCC1)O2 587401695 WNYNJBYMELJSBQ-MRXNPFEDSA-N 318.417 2.269 0 1 DEAF Nc1ccnc2[nH]c(C(F)(Br)Br)nc12 587086620 FNYPZFCTGPLSPX-UHFFFAOYSA-N 323.951 2.410 0 1 DEAF CN1C(=O)C[C@@H]2CN[C@@]3(CCc4ncc(O)cc43)c3cccc1c32 963038619 WTOAFUZANPZZQY-WYRIXSBYSA-N 321.380 2.030 0 1 DEAF O=c1[nH]c2ccc3c(c2[nH]1)O[C@@H](CNCc1ccccc1)CC3 13586901 NJDDOYGAHXQMEQ-CQSZACIVSA-N 309.369 2.340 0 1 DEAF CN(C)C[C@@H]1C[C@]23CCN(C)[C@H](Cc4ccccc42)[C@@]3(C)O1 169316860 AQBVLKCWIZXPGJ-JCHJZTRSSA-N 300.446 2.294 0 1 DEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1cc(Cl)ccn1 169364149 IECYGRFBGDRNKP-BEZSLLLCSA-N 300.745 2.293 0 1 DEAF CC(C)(C)C(=O)[C@H](Oc1cccc2nonc12)n1cncn1 539735 PODIEYIBRDGSNM-ZDUSSCGKSA-N 301.306 2.007 0 3 DEAF CCNC(=O)N1C[C@@H](F)[C@H](OCc2nc3ccc(C)cc3[nH]2)C1 2356382270 UVDWEMUBCKEUFO-BXUZGUMPSA-N 320.368 2.140 0 1 DEAF CCOC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C 3872127 NMPOSNRHZIWLLL-FXUDXRNXSA-N 317.385 2.258 0 1 DEAF biogenic,in-man CCOC(=O)[C@]1([C@@H](NC(=O)OC)c2ccccc2)CCCC1=O 7992480 CAZFEKLDBIFYMD-WMLDXEAASA-N 319.357 2.386 0 1 DEAF O=C(Cc1nc(-c2cc(F)ccc2F)cs1)N1CCOCC1 8297776 NYWDWBOQUPRKGQ-UHFFFAOYSA-N 324.352 2.490 0 1 DEAF Cc1ccc(S(=O)(=O)N2C[C@@H](c3ccccc3)NC2=O)cc1 26569875 PGNUHESLKOJABN-HNNXBMFYSA-N 316.382 2.450 0 1 DEAF CC(=O)N[C@H](C(=O)O)[C@@H]1CCC(=C2SCCCS2)C1 29560483 HKWKGXXRAPZOMQ-KOLCDFICSA-N 301.433 2.458 0 1 DEAF COc1ccc2nc(C[C@@H]3CN(C)CC[C@H]3CC(=O)O)[nH]c2c1 2356666538 BIVQVVZGBAHTBR-NWDGAFQWSA-N 317.389 2.157 0 1 DEAF COc1cc(O)cc([C@H]2OC(=O)c3c(O)cc(C)c(O)c32)c1O 2356795881 MPDPWYSAZMUSCG-OAHLLOKOSA-N 318.281 2.086 0 1 DEAF CC[C@@H]1N=C(N)N=C(N)N1OCc1ccc(Cl)c(Cl)c1 33495451 CGOUVGAMQAGHPZ-SNVBAGLBSA-N 316.192 2.106 0 1 DEAF Cc1ccc2c(c1)[C@H]1CS(=O)(=O)N(CC(C)C)C(=O)N1C2 96020185 PDFVBKSOINLJHM-CQSZACIVSA-N 308.403 2.273 0 3 DEAF CSc1nc(O)c2c(n1)NC(=O)[C@@H](Cc1ccccc1)C2 653718500 MIPYUXJIVZVIDP-JTQLQIEISA-N 301.371 2.258 0 1 DEAF O=C(O)CCc1cc2c(O)nc(O)nc2nc1-c1ccccc1 587561982 ZDGPJAXALLDPJN-UHFFFAOYSA-N 311.297 2.120 0 1 DEAF Cn1ncc([C@@H]2NC3(CC3)Cc3ccc(Br)cc32)n1 961614918 OHDUPQIIMLGNNI-CYBMUJFWSA-N 319.206 2.345 0 1 DEAF C[C@H]1CNCCN1c1cc(-c2ccncc2)nc2cnccc12 1857563496 DINNXJLXOCEBGU-ZDUSSCGKSA-N 305.385 2.490 0 1 DEAF CNC[C@H](O)CN1CCc2c(cccc2Oc2ccccc2)C1 1857569150 DHCVLGXJHPETPE-INIZCTEOSA-N 312.413 2.417 0 1 DEAF COC(=O)[C@H]1C[N@]1[C@@H](CC(C)C)C(=O)OCc1ccccc1 1857575677 LRRRCAOYLQZAKO-HDMKZQKVSA-N 305.374 2.002 0 1 DEAF Cc1ccc(C[P@](=O)(O)C[C@H](CCC(=O)O)C(=O)O)cc1 13470263 ARSRTTFMMOQPTN-LBPRGKRZSA-N 314.274 2.331 0 1 DEAF C[C@H](CN(C)C)NC(=O)[C@@]1(C)CON=C1c1ccc(Cl)cc1 768064 MCAVIOSVSHOLDL-BZNIZROVSA-N 323.824 2.147 0 1 DEAF Cc1ccc(Cn2c(CCC(=O)O)nc3ncccc3c2=O)cc1 6808435 BASKSJAQFLHXDR-UHFFFAOYSA-N 323.352 2.165 0 3 DEAF COCc1noc(-c2ccc(N(C)C[C@H]3CCCCO3)nc2)n1 20600234 MWGGGQZQBSGWHF-CYBMUJFWSA-N 318.377 2.283 0 1 DEAF O=c1n(Cc2cccc(F)c2)nnn1-c1ccc(Cl)cc1 28647590 REVYLHWYQYYFDP-UHFFFAOYSA-N 304.712 2.270 0 1 DEAF COc1ccc2c3c1OC[C@@H]1C[C@H](O)C=C[C@]31CCN(C)C2 2356531840 NIZIKPRAUJJONI-PMUMKWKESA-N 301.386 2.098 0 1 DEAF COc1ccc([C@@H]2Oc3cc(OC)ccc3[C@@H](O)[C@@H]2O)cc1 14727936 DROLZNWFTXNVAI-IKGGRYGDSA-N 302.326 2.232 0 1 DEAF biogenic C[C@@H]1Sc2cc(=O)c3cc(F)c(N4CCNCC4)cc3n21 72178836 FUNGBOLAQYFHTK-VIFPVBQESA-N 305.378 2.174 0 1 DEAF CCCSc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 40981039 PDIWITFANCJCPM-UHFFFAOYSA-N 320.332 2.290 0 1 DEAF CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2C)cc1 40955613 ULBSBCDCUHFUSE-UHFFFAOYSA-N 323.447 2.363 0 1 DEAF COc1ccc(CCCc2nc3c(O)ncnc3[nH]2)cc1OC 587925337 MJZZIGWHBJJBLB-UHFFFAOYSA-N 314.345 2.251 0 1 DEAF Cn1cccc1CC(=O)n1ncc2ccc(Cl)cc2c1=O 587653529 XWENZQGJRMNWQJ-UHFFFAOYSA-N 301.733 2.271 0 1 DEAF C[C@H](SCc1ccccc1)c1nc2c(O)nc(N)nc2[nH]1 586961734 LIQVFPLCHVKBJS-QMMMGPOBSA-N 301.375 2.635 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(-c3nn[nH]n3)c1)O2 587397099 SACYPLFFMXTMKV-HNNXBMFYSA-N 321.340 2.464 0 1 DEAF O=S(=O)(/C=C/c1nc2cnc(Cl)[nH]c-2n1)c1ccccc1 586924062 GCFAEEZWYXHCRO-VOTSOKGWSA-N 320.761 2.403 0 1 DEAF O=C1COc2cc3[nH]c(CCc4cccc(O)c4)nc3cc2N1 586896094 JUDSEWRVTFVKFX-UHFFFAOYSA-N 309.325 2.385 0 1 DEAF COc1cc2c3c(c1)O[C@@H](C(=O)c1cccc(O)c1)[C@@H](C2)C3=O 587451115 OTUWDHYRZDRUNE-SCLBCKFNSA-N 310.305 2.400 0 1 DEAF COC(=O)c1ccccc1C(=O)c1c(C)[nH]c(C)c1C(=O)OC 13832919 HRPTYUQEBTWXMJ-UHFFFAOYSA-N 315.325 2.436 0 1 DEAF O=C(O)C(=O)Nc1nc(-c2cc(-c3ccccc3)no2)cs1 27655697 MYMQAQKDZBCHPR-UHFFFAOYSA-N 315.310 2.488 0 1 DEAF C[C@]12CC(=O)[C@@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(N)=N2 26145764 LLAKESJIQFAQJA-BIUOFCICSA-N 304.434 2.289 0 1 DEAF Cc1cc(C2=NNC(=O)[C@@H](C)c3cc4c(cc32)OCO4)ccc1N 29124448 SYSVCFRYFBAPAG-JTQLQIEISA-N 323.352 2.292 0 1 DEAF CCOCCOCCOP(=O)(N1CC1(C)C)N1CC1(C)C 28248950 SBQJVJXSYQPLFJ-UHFFFAOYSA-N 320.370 2.353 0 1 DEAF COCCNC(=O)c1[nH]cc(C(=O)O[C@@H](C)C(C)(C)C)c1C 28817250 BDFFYNNARNJZMD-NSHDSACASA-N 310.394 2.291 0 1 DEAF COc1cc2c(cc1OC)[C@@H]1[C@H](CC=C3CN(C)C[C@H]31)OC2=O 2356485333 BMVSOVRMLPDGLZ-KEYYUXOJSA-N 315.369 2.218 0 1 DEAF O=CNC=Cc1ccc(O)c(-c2cc(C=CNC=O)ccc2O)c1 2356582112 VWGGETBJRXKRST-UHFFFAOYSA-N 324.336 2.198 0 1 DEAF CCCCCC=C[C@H](O)[C@H](O)[C@H](O)CCCCCC(=O)O 2356681802 GTJOQTFPQLBALB-LZWOXQAQSA-N 302.411 2.241 0 1 DEAF COc1ccc(CCNC[C@@H](O)COc2ccccc2)cc1 40939185 HHQPLEBSDMAQRZ-MRXNPFEDSA-N 301.386 2.267 0 1 DEAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)[C@H]2CCCO2)n1 221307499 MLZGJRWEZJAROF-YNEHKIRRSA-N 320.393 2.437 0 1 DEAF CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1 40955339 ZOYAYNKIQNXWEW-UHFFFAOYSA-N 300.406 2.424 0 1 DEAF O=C(O)c1cccnc1SCc1nc2ccnc(O)c2[nH]1 586968139 KFTCLPQPNDEGKZ-UHFFFAOYSA-N 302.315 2.049 0 1 DEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CC(CO)C2 587607931 IWLXGBDLZXGAOK-YSTGTXGZSA-N 312.321 2.495 0 1 DEAF COc1cccc2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C(=O)N2 587401512 RRBGLSJNEMLMKV-SFHVURJKSA-N 324.336 2.399 0 1 DEAF COc1cc2c3c(c1)O[C@@](c1cnn(C)c1)(C(F)F)[C@@H](C2)C3=O 587422683 PZBJROAPTURAKZ-MEDUHNTESA-N 320.295 2.337 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1NC(=O)c3ccccc3N1)O2 587400803 OWAFWKUPJHKQLP-NVXWUHKLSA-N 323.352 2.093 0 1 DEAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)C[C@@H]1CCC(=O)N1 963632655 GLBQYEBONJPNNF-PZROIBLQSA-N 318.417 2.122 0 1 DEAF COc1ccc2nccc([C@@H]3OC(=O)N4CCC(=O)C[C@H]34)c2c1 5550315 RXOJZJOWFPUODE-CVEARBPZSA-N 312.325 2.468 0 1 DEAF O=C(NCc1cccc(Cl)c1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O 13119524 XVVWNLCXRSGHSB-UVLXDEKHSA-N 305.761 2.479 0 1 DEAF COC(=O)[C@H]1[C@@H](c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C 13587617 KXYMHOPZXNZJHG-CFAJVAMVSA-N 319.401 2.443 0 1 DEAF CC(C)CCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O 13763680 LJFIYGMHKTXCBP-MNOVXSKESA-N 301.394 2.181 0 1 DEAF CC(=O)[C@@H]1C(=O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1 169688269 IVVPYQZRXDZDON-NWDGAFQWSA-N 300.339 2.005 0 1 DEAF C/C(=C\C=C\c1ncnc2c1ncn2C1CCOCC1)CO 27992637 LUOZHYMADHATLK-UDDBFOFZSA-N 300.362 2.130 0 1 DEAF CCOC(=O)CC(C)(C)NC[C@H](O)COc1ccccc1C 29209084 PSZNVDDOTUZSBL-AWEZNQCLSA-N 309.406 2.056 0 1 DEAF CC(C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)c3ccccc3)[C@@H](C1)N2 14858483 GIBVDAVQIQFCDX-ZJIFWQFVSA-N 317.385 2.304 0 1 DEAF biogenic O=C(NN1C(=O)CCS[C@H]1c1ccccc1)c1ccncc1 84586894 JRTIJMMIVSXZPT-INIZCTEOSA-N 313.382 2.391 0 1 DEAF COc1cccc(CNC(=O)c2nc3ccc(C)cc3c(=O)[nH]2)c1 149797019 UIQPCRVISURTNS-UHFFFAOYSA-N 323.352 2.170 0 1 DEAF Cc1ccc(O)cc1-n1c(=O)c2c(c3c(N)ncnc31)CCCC2 95572373 ZQQZSFIPDUAFMC-UHFFFAOYSA-N 322.368 2.256 0 1 DEAF in-vitro COc1cc2c3c(c1)O[C@H](COC1CCOCC1)[C@@H](C2)C3=O 587454068 RMDKKVUBABRYTF-UKRRQHHQSA-N 304.342 2.007 0 1 DEAF Nc1cc(C(=O)O)cc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587252131 XAZLWSDOUBMLTP-UHFFFAOYSA-N 309.285 2.092 0 1 DEAF CCOC(=O)c1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)[nH]n1 587397998 ZQQGCMWYRYZKKG-CQSZACIVSA-N 315.329 2.184 0 1 DEAF O=C1CSC[C@@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)N1 587042113 AEBHMRVSJCIJTI-VKHMYHEASA-N 305.256 2.023 0 1 DEAF Cc1cc2nc(-c3cnc(N)nc3O)[nH]c2cc1Br 587253590 MNNOCNOHIGXTJW-UHFFFAOYSA-N 320.150 2.379 0 1 DEAF FC(Br)(Br)c1nc2cnncc2[nH]1 587087402 PTQYHGAPTLQYCC-UHFFFAOYSA-N 309.924 2.223 0 1 DEAF NS(=O)(=O)c1cccc2nc(-c3cc(S)ccc3F)[nH]c12 587142998 RVTIJSPPEQDKNQ-UHFFFAOYSA-N 323.374 2.305 0 1 DEAF CC[C@@H]1COCC[C@]12NC[C@H]1CC(=O)N(C)c3cccc2c31 963034110 XKCXHCDOVDNWRZ-VFVRVIDISA-N 300.402 2.382 0 1 DEAF CCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O 5688578 YMTZSXGHAFKWEQ-ZDUSSCGKSA-N 306.406 2.177 0 1 DEAF CN1CC[C@H](CN(C)Cn2c(=O)oc3cc(Cl)ccc32)C1 169341743 NYPFMPTZGYSZOO-NSHDSACASA-N 309.797 2.089 0 1 DEAF Brc1ccc2ccn(CCN3CCNCC3)c2c1 22939963 CZPQKAGJUCZIER-UHFFFAOYSA-N 308.223 2.309 0 1 DEAF CC[C@H](CC=Cc1cccc(O)c1C=O)OS(=O)(=O)O 2356719187 QATRUJSEJSOFDH-LLVKDONJSA-N 300.332 2.206 0 1 DEAF O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2cc(O)cc(O)c12 43063236 KCXWXDGJLDWDTF-UHFFFAOYSA-N 314.249 2.306 0 1 DEAF CC(C)(C)NC[C@H](O)COc1ccc(Cl)cc1/C=C/CO 40620013 UURSDZIPLGIDSV-NNTXTVRGSA-N 313.825 2.473 0 1 DEAF Nc1nc(-c2cccs2)nc2c1nnn2C[C@@H]1CCCCO1 84705011 OWBNUPQLRZUHKG-VIFPVBQESA-N 316.390 2.101 0 1 DEAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC(=O)N2 299813849 SOCAZYJCSMPNPP-UFMGFQDESA-N 321.461 2.229 0 1 DEAF CC[C@@H]1O[C@@]2(C)C[C@H](S(=O)(=O)c3ccccc3O)C[C@H]1O2 299816381 XLGHHQXPPCKHOR-CQROYNQRSA-N 312.387 2.239 0 1 DEAF Cc1nc(N2CCC(CO)CC2)c2c(n1)[nH]c1ccc(O)cc12 653634138 SYLKFPCJGGSMDV-UHFFFAOYSA-N 312.373 2.334 0 1 DEAF COC(=O)Nc1ccc(-c2nc3ccc(C(=N)N)cc3[nH]2)cn1 587245436 RXZICHFRMJCGIC-UHFFFAOYSA-N 310.317 2.087 0 1 DEAF FC(F)(F)[C@](F)(Cl)c1nc2ccc(-n3cnnn3)cc2[nH]1 587090489 RJBSDSJSSTUTRF-VIFPVBQESA-N 320.637 2.462 0 1 DEAF COCCN1C(=O)C[C@@]2(C=C1C)NCCc1c2sc(C)c1C 963014305 USFNZFLWALCUHJ-QGZVFWFLSA-N 320.458 2.488 0 1 DEAF Cn1c(=O)c2c(cc(-c3ccc4ccccc4c3)n2O)n(C)c1=O 12405597 SFNDAMBVCCFFTH-UHFFFAOYSA-N 321.336 2.096 0 1 DEAF CCCNC1=NS(=O)(=O)c2cc(C(F)(F)F)ccc2N1 13643936 XKWMCTLTNJLLGO-UHFFFAOYSA-N 307.297 2.175 0 1 DEAF Nc1ncc(Cc2cccc(O[C@@H]3CCCCO3)c2)c(N)n1 13801434 CRNNZXXXIAOSKP-CQSZACIVSA-N 300.362 2.137 0 1 DEAF C[C@H]1C[C@@H](C)CN(C(=O)C2CCN(c3cncnc3)CC2)C1 201476736 OWYSTBIXWVHJJD-OKILXGFUSA-N 302.422 2.198 0 3 DEAF CC(C)CNC(=O)OCc1cn(Cc2cccc(F)c2F)nn1 203462263 KBNXHAVWFLPFOP-UHFFFAOYSA-N 324.331 2.487 0 3 DEAF C[C@H]1CC=C(Nc2ccc(F)cc2)c2ncc(C(=O)O)c(=O)n21 101476855 HQIDSURXTOVKPT-VIFPVBQESA-N 315.304 2.498 0 1 DEAF CC(C)[C@@H](NC(=O)/C=C/C=C/c1ccc2c(c1)OCO2)C(=O)O 58591238 LUPVYLXDMAVPDR-MGHQYKOXSA-N 317.341 2.210 0 1 DEAF CCc1noc(-c2ncn3c2CN(C)C(=O)c2ccccc2-3)n1 26382670 IGWLENXHDSWLCW-UHFFFAOYSA-N 309.329 2.070 0 1 DEAF CNC(=S)n1nc(-c2ccc(Cl)c(Cl)c2)nc1N 26829698 CNHMNWNRIAPDFF-UHFFFAOYSA-N 302.190 2.187 0 1 DEAF CSc1ccc(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)cc1 28863980 WFWBHLDSJNOGFB-RNJOBUHISA-N 307.371 2.225 0 1 DEAF O=C1NC(=O)C(=Cc2c[nH]c3cc(Br)ccc23)N1 2356596465 LUYXYXVNRFZRHK-UHFFFAOYSA-N 306.119 2.111 0 1 DEAF C[C@H](CCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O 2356696825 UMKVAMCFIAMCAV-UTGUJQJDSA-N 318.410 2.064 0 1 DEAF CC(C)OC1=NS(=O)(=O)c2cc(Br)ccc2N1 71316789 IHVAQMLPQZYBRR-UHFFFAOYSA-N 319.180 2.344 0 1 DEAF CC1(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@H]3C[C@@H]4OC(=O)C=C4C=C3CC[C@@H]12 70455079 ZFNYIPCRCHUFBL-LSBKGPGRSA-N 318.413 2.353 0 1 DEAF biogenic,in-vitro CCCc1c(Cn2ccnc2-c2ccccn2)ncn2ncnc12 137397442 ONPLIARZOYLHDB-UHFFFAOYSA-N 319.372 2.384 0 1 DEAF CCCN1CCO[C@@H]2c3cc(C(=O)N(C)C)ccc3CC[C@H]21 40938776 UDEAASQJJIGOTN-IAGOWNOFSA-N 302.418 2.487 0 1 DEAF COC(=O)c1ccnc2[nH]c(-c3cc(N)nc4ccccc34)nc12 587254246 QDZQNELEZYIFKC-UHFFFAOYSA-N 319.324 2.542 0 1 DEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(Cl)cnc2[nH]1 587256733 PVTMSAKWGOUZHH-SECBINFHSA-N 310.785 2.213 0 1 DEAF O[C@@H](c1nc2cc(Br)ncc2[nH]1)C1CCOCC1 586913633 ODXWGJJBLHPMKE-LLVKDONJSA-N 312.167 2.180 0 1 DEAF COC(=O)[C@@H](CNC(C)=O)c1cccc2ccc(OC)cc12 13738656 XPDVXTZDBRTBDR-INIZCTEOSA-N 301.342 2.241 0 1 DEAF Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cnc[nH]2)n1 203005933 PVMKMXXIYCRAKB-UHFFFAOYSA-N 310.365 2.464 0 1 DEAF CO[C@@H]1C=C2O[C@@H]3c4ccc(O)cc4OC[C@H]3C2=C[C@H]1OC 2356468063 PHAZBDHYCAMGFB-WBQNTZJQSA-N 302.326 2.326 0 1 DEAF CCOCCCNc1nc(N2C[C@H](C)O[C@@H](C)C2)ncc1C 82203176 XHFBIZYJLFRVNC-KBPBESRZSA-N 308.426 2.237 0 1 DEAF CC(=O)O[C@H]1C/C=C(\C)CC[C@@H]2[C@H](/C=C\1CO)OC(=O)[C@@H]2C 199541449 JPWORBJNDSGDOJ-IFECRYJHSA-N 308.374 2.145 0 1 DEAF Cc1ccc(S(=O)(=O)Oc2cccc3oc(=O)[nH]c23)cc1 95605901 CWKIEWJCFRNFHL-UHFFFAOYSA-N 305.311 2.197 0 1 DEAF C=CC(=O)N1CCN(C(=O)c2cc(C3CCCCC3)no2)CC1 621478398 QOFCKHMEHXLSNW-UHFFFAOYSA-N 317.389 2.193 0 1 DEAF O=C(CC1CC1)N[C@H]1CN(Cc2ccco2)C[C@H]2CCCO[C@@H]12 299842336 MHGLFMIQZXIUAE-UWWQBHOKSA-N 318.417 2.175 0 1 DEAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(C)nc2[nH]1 587231380 NWDPMNRAESUKRZ-CHWSQXEVSA-N 316.405 2.303 0 1 DEAF CCCS(=O)(=O)N1CCC(c2nc3ccc(C)nc3[nH]2)CC1 586954670 HHEKDRILFBBOMG-UHFFFAOYSA-N 322.434 2.186 0 1 DEAF O=C(NCc1nc2cnc3ccccc3c2[nH]1)c1cscn1 587027828 HZRZDIBMCQOWOJ-UHFFFAOYSA-N 309.354 2.498 0 1 DEAF CC(C)(SCc1nc2ccc([C@H](N)N=O)cc2[nH]1)C(=O)O 586959916 SVTBYGSEXHSOLY-LLVKDONJSA-N 308.363 2.383 0 1 DEAF Oc1ncnc2[nH]c(-c3ncc(Br)cc3F)nc12 587157108 GCHHMWTVTLPOQR-UHFFFAOYSA-N 310.086 2.022 0 1 DEAF CCOC(=O)CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13725548 WLTFYHYANBQXFN-UHFFFAOYSA-N 315.329 2.127 0 1 DEAF COC(=O)[C@H]1[C@@H](c2ccc(NC(C)=O)cc2)C[C@@H]2CC[C@@H]1N2C 169337537 VZDGLCMFFRBUGI-YVSFHVDLSA-N 316.401 2.384 0 1 DEAF COC(=O)[C@@H]1C[N@@]1[C@@H](CC(C)C)C(=O)OCc1ccccc1 1857575678 LRRRCAOYLQZAKO-MPGHIAIKSA-N 305.374 2.002 0 1 DEAF COc1ccc(C[S@@](=O)c2ccc(N)c3nonc23)cc1 1857560312 MPOQKRRSVBEDRX-OAQYLSRUSA-N 303.343 2.121 0 1 DEAF CC(C)(CC(=O)O)N=c1nc(-c2ccncc2)[nH]c2cnccc12 1857598067 WGVSTJVCGGERPS-UHFFFAOYSA-N 323.356 2.174 0 1 DEAF O=C1c2cc3c(cc2N[C@H](c2ccccc2F)[C@@H]1O)OCO3 1861912 VRYVHYNUXXKSBQ-ZBFHGGJFSA-N 301.273 2.265 0 1 DEAF CCOc1cc(S(C)(=O)=O)ccc1-c1nc2cc[nH]cc-2n1 100970838 BDRCFKYYDKEXIX-UHFFFAOYSA-N 317.370 2.379 0 1 DEAF COc1cccc2c1CCN(C1C[C@@H]3CC[C@@H](C1)N3C)C2=O 101761825 KNIJHRVMPDLGPF-STQMWFEESA-N 300.402 2.319 0 1 DEAF O[C@@H]1Cc2ccccc2C[C@H]1N1CCN(c2ccccc2)CC1 60140476 XZWLPZZTDUEMJT-WOJBJXKFSA-N 308.425 2.337 0 1 DEAF COc1ccc2c(c1O)C(=O)C[C@@H]1[C@](C)(CO)CC[C@@H](O)[C@@]21C 2356442736 NXDPHEXBZKRMFI-KNCCTNLNSA-N 320.385 2.014 0 1 DEAF COc1c2ccoc2cc2oc(=O)c(C[C@@H](O)C(C)(C)O)cc12 15150243 DAVFRMKSTZLULF-CQSZACIVSA-N 318.325 2.222 0 1 DEAF biogenic NC(=O)COc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 143348375 QXQUVMCSXVGFJS-HNNXBMFYSA-N 323.270 2.329 0 1 DEAF CCOC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 96915336 MQFPGPLIWRDLKR-NOLJZWGESA-N 319.405 2.062 0 1 DEAF COC(=O)c1c(C(C)(C)C)[n+](=O)c2cc(C)c(C)cc2n1O 377685487 IKJJXARBWMVBEQ-UHFFFAOYSA-N 305.354 2.494 0 1 DEAF Cc1nc2[nH]c([C@H](O)C(C)(C)CO)nc2cc1Br 586904498 USQAWPSOAFZZRN-VIFPVBQESA-N 314.183 2.081 0 1 DEAF CCS(=O)(=O)NCCCc1nc2ccc(SC)cc2[nH]1 586944062 OTDLAXUAVZTENP-UHFFFAOYSA-N 313.448 2.157 0 1 DEAF C[C@H]1CCO[C@H](c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)C1 586916835 GOEWPJCZXKJWQZ-HZMBPMFUSA-N 323.418 2.301 0 1 DEAF C[C@@]1(c2ccc(CO)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962903228 WPSVQSICRGCJTF-WMZOPIPTSA-N 315.344 2.180 0 1 DEAF C/C=C(\C)[C@@H](O)[C@H](C)/C=C\[C@H](O)[C@@H](C)c1cc(O)cc(=O)o1 13307641 FDSYJSBLPXPUKP-OLQCHGOMSA-N 308.374 2.329 0 1 DEAF in-man CC(=O)SC[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)c1ccccc1 13901791 WYYPVZLQPFFZGA-COPLHBTASA-N 323.414 2.275 0 1 DEAF O=C(N[C@H](CO)C1CCCCCC1)[C@@H]1CCOc2ncccc21 205621913 NHBSEELJPOLMEY-GDBMZVCRSA-N 318.417 2.395 0 1 DEAF C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1C[C@@H](O)[C@H]2O 59789310 PYFIDTBVOMQKDC-UPASLHODSA-N 302.370 2.220 0 1 DEAF O=C(N1CCOCC1)N1C[C@H]2C[C@H]1CN2c1ccc(Cl)cc1 103230791 XJKIQOQEOXVDDW-CABCVRRESA-N 321.808 2.055 0 1 DEAF COC(=O)Nc1nc2cc(C(=O)Nc3ccccn3)ccc2[nH]1 26022987 SVJAHEFIOOJNKS-UHFFFAOYSA-N 311.301 2.389 0 1 DEAF C[C@]12c3cc4c(cc3C(=O)c3occ(c31)[C@@H](O)C[C@H]2O)CCC4=O 2356479020 AOWXLLBNNMMZIH-QMTMVMCOSA-N 324.332 2.057 0 1 DEAF CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(OC)c(O)c2C(=O)O1 15248589 QBCACQPIGRTBHJ-QWRGUYRKSA-N 310.346 2.042 0 1 DEAF biogenic CC(=O)OC[C@@]1(C)c2c(c3c(C)c(O)ccc3oc2=O)O[C@@H]1C 15257721 JOKCBIMYYFXQLD-VVVCHXIZSA-N 318.325 2.409 0 1 DEAF biogenic COc1ccc(C2=N[C@@H](C(=O)Nc3ccccc3O)CO2)cc1 49124529 MUUARETUAJXEDW-CQSZACIVSA-N 312.325 2.185 0 1 DEAF C1=[N+]2CCc3cc4c(cc3[C@@H]2Cc2ccc3c(c21)OCO3)OCO4 238747176 VWCULCMFJSVNCB-HNNXBMFYSA-N 322.340 2.429 0 1 DEAF COCC[C@]1(O)CCN(c2ncc(Cl)cc2F)C[C@H]1C 91381623 ZNKRLSQUIJICCP-QMTHXVAHSA-N 302.777 2.488 0 1 DEAF CCN(CC)C(=O)CSc1nc2cc(C)nc-2c(O)n1CC 299850787 ONXYFLCQDMBSIM-UHFFFAOYSA-N 322.434 2.377 0 1 DEAF Cc1c(OC(=O)N(C)C)c2c(c[n+]1C)CO[C@H](C(C)(C)C)OC2 653822618 DKOODHGEXKPUNA-HNNXBMFYSA-N 323.413 2.299 0 1 DEAF Cn1nnc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1C(F)F 587128154 GURSWSSFBNXUGK-LLVKDONJSA-N 307.264 2.020 0 1 DEAF COc1cc2c3c(c1)O[C@@H](COC1CCOCC1)[C@@H](C2)C3=O 587454066 RMDKKVUBABRYTF-HIFRSBDPSA-N 304.342 2.007 0 1 DEAF Nc1ccc(C(=O)CCc2nc3ccc(CCO)cc3[nH]2)cc1 587252360 YXCLMMZPNKGVNS-UHFFFAOYSA-N 309.369 2.495 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3c1ccc(=O)n3C)O2 587397493 BBPVKEBSTSMVFS-IBGZPJMESA-N 324.380 2.473 0 1 DEAF Fc1cc2[nH]c(CC3OCCO3)nc2cc1Br 586906904 BFOUNFJPFYNGHU-UHFFFAOYSA-N 301.115 2.380 0 1 DEAF Cc1cc(I)c(O)c2c1C[C@@H](C)OC2=O 1857616945 PSJWZDAGQGWEAJ-ZCFIWIBFSA-N 318.110 2.407 0 1 DEAF COc1ccc(-n2sc(=O)n(-c3ccc(C)cc3)c2=O)cc1 1857750070 AAOLTKRHEKIWHO-UHFFFAOYSA-N 314.366 2.367 0 1 DEAF Cc1ccc(C(F)(F)F)cc1Nc1nc2nonc2[nH]c1=O 1911578330 PHBDWFYMSQUARZ-UHFFFAOYSA-N 311.223 2.377 0 1 DEAF O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH]n1CCO 95552499 QWXVLIIKLYMDID-UHFFFAOYSA-N 303.145 2.055 0 1 DEAF COC(=O)[C@@H]1CC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440872 BOTVIOQWVFHUDK-OGTWGDGJSA-N 302.326 2.155 0 1 DEAF Nc1ccnc2[nH]c([C@@H](N)Cc3c[nH]c4ccc(F)cc34)nc12 587175962 YQYHVOKELXYZRG-LBPRGKRZSA-N 310.336 2.403 0 1 DEAF CN1CCN(c2ccc3nc(-c4c(N)cccc4O)[nH]c3c2)CC1 587250901 VJJSRVWOEXYSEG-UHFFFAOYSA-N 323.400 2.270 0 1 DEAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cnccc2[nH]1 587194419 SGOLKCKNGDMJLJ-LBPRGKRZSA-N 319.409 2.475 0 1 DEAF NS(=O)(=O)Oc1ccc2oc(C3CCCC3)cc(=O)c2c1 13491331 DVMVMLCPGDCDNE-UHFFFAOYSA-N 309.343 2.033 0 1 DEAF Cc1cc(C)c2c(=O)n(CC(=O)NC3CCCC3)sc2n1 3030620 RMWNLJAELRCTTO-UHFFFAOYSA-N 305.403 2.134 0 3 DEAF Cc1cccc(C(=O)Nc2cnn(Cc3c(C)noc3C)c2)n1 116673163 IYPHVAXACIQVJV-UHFFFAOYSA-N 311.345 2.492 0 1 DEAF C/C=C/c1ccc([C@@H]2[C@H]3CN(C(=O)c4cnccn4)C[C@@H]2N3)cc1 100106848 XXELGYWSECFXIZ-NGVREJPNSA-N 320.396 2.090 0 1 DEAF N[C@H]1CN(c2ncccn2)CC[C@@H]1c1cc(F)c(F)cc1F 28707323 ZDNRVFMYGDOTMF-OTYXRUKQSA-N 308.307 2.215 0 1 DEAF CCCCC[C@@H]1O[C@H](C[C@@H]2OCc3c(O)cccc32)[C@H](O)[C@H]1O 2356512847 HATQJIUAKKJSOC-JCECYMMASA-N 322.401 2.423 0 1 DEAF COc1ccc(CNC[C@@H]2COCc3nc4ccccc4n32)cn1 2356735640 AIQGTMBVOFGPNA-CQSZACIVSA-N 324.384 2.301 0 1 DEAF Cc1cnc(N2CCN(c3ccccn3)CC2)nc1NC(C)C 82212863 PAHQSQGGIJGEJV-UHFFFAOYSA-N 312.421 2.327 0 1 DEAF CCOC(=O)/C=C/n1nnc(-c2cccc(Br)c2)n1 40836143 WWNKORFCWDKXIM-VOTSOKGWSA-N 323.150 2.136 0 1 DEAF CCN1CCN(CCCOc2ccc(NC(C)=O)cc2)CC1 261172329 TZFJPIZBMQISHA-UHFFFAOYSA-N 305.422 2.051 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC=Cn3c(C=O)cnc31)O2 587394523 WWLZYWYVRAEBDT-QGZVFWFLSA-N 309.325 2.321 0 1 DEAF CCCc1sc(N)nc1-c1nc2ccc(C(N)=O)cc2[nH]1 587012533 BSJMMAAZQZBLIK-UHFFFAOYSA-N 301.375 2.320 0 1 DEAF C[C@@]1(c2nc3c(N)ccnc3[nH]2)C=C(c2ccccc2F)NO1 587159158 ZXJQNQTXFZXDBH-INIZCTEOSA-N 311.320 2.470 0 1 DEAF Nc1nccc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c12 587165150 KVNZJNXXMYWGNG-UHFFFAOYSA-N 308.320 2.591 0 1 DEAF N[C@H](Cc1cscn1)c1nc2cc(Br)ncc2[nH]1 587027953 JNITXDKMSWDYDV-SSDOTTSWSA-N 324.207 2.419 0 1 DEAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)[C@H](O)C2 14642973 MWTVZZZJXLZCEN-PBHICJAKSA-N 318.325 2.152 0 1 DEAF endogenous,in-man Cc1ccc(C(=O)Nc2cccc([C@]3(C)COCC(N)=N3)c2)nc1 113658960 WBJSDDKRXQAZRI-SFHVURJKSA-N 324.384 2.245 0 1 DEAF O=S(=O)(NCc1ccccc1)c1ccc(O)c2ncccc12 64593681 RTCRLNPUHMEKDY-UHFFFAOYSA-N 314.366 2.419 0 1 DEAF C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ncccn4)cc3c21 28901944 KDRXCVVKZIRYMZ-SECBINFHSA-N 321.340 2.057 0 1 DEAF CC[C@H]1CC(=O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@@H]13 29471853 QSKKOOHSRYUZQA-YBDKPAFMSA-N 313.397 2.266 0 1 DEAF COC(=O)CCCCC[C@H]1NC(=S)N[C@@H]1CCSC 34500337 YFIKKJICOIKHTA-GHMZBOCLSA-N 304.481 2.078 0 1 DEAF Nc1ncc(-c2cc([C@H]3CCOC3)n([C@H]3CCOC3)n2)cc1F 146516224 BHBNKIKETDXONB-JQWIXIFHSA-N 318.352 2.132 0 1 DEAF C[C@H]1CCc2sc(-c3nc4c(O)nc(N)nc4[nH]3)cc2C1 587032886 CNXXKGXNEQGRPE-LURJTMIESA-N 301.375 2.494 0 1 DEAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cnnc(O)c2[nH]1 586962001 ADLDCQWNQUIMLT-QMMMGPOBSA-N 318.362 2.106 0 1 DEAF CCc1cc(O)nc(SCc2nc3cc(F)cnc3[nH]2)n1 586966699 LKHHOIXNPDMQPC-UHFFFAOYSA-N 305.338 2.447 0 1 DEAF O=S(=O)(Cc1cccc(C(F)(F)F)c1)c1ccc(O)nn1 11536182 ALPXTRVPEFYCNQ-UHFFFAOYSA-N 318.276 2.175 0 1 DEAF Clc1cccc(CN2CCOC[C@@H](Oc3cnccn3)C2)c1 2356287106 CIZYNTTZCZETPM-HNNXBMFYSA-N 319.792 2.410 0 1 DEAF CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1nccs1 103253003 ANWLUBGUTUQWBJ-LLVKDONJSA-N 318.354 2.106 0 1 DEAF COCCNC(=O)[C@@H]1CCCN(Cc2ccccc2F)CC1 61907802 OZHVWQJYNGNOJU-CQSZACIVSA-N 308.397 2.190 0 3 DEAF COCCc1cc2n(c1C(=O)c1ccccc1)CC[C@@H]2C(=O)O 27899112 GKFMYPPKOCUVDB-AWEZNQCLSA-N 313.353 2.480 0 1 DEAF COC(=O)Cn1c(Cn2nnc3ccccc32)nc2ccccc21 26247817 MJGIJBLJCSXRDD-UHFFFAOYSA-N 321.340 2.002 0 1 DEAF CN(C)S(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1CCCC2 84403440 WJFLIEWDZIJXPZ-UHFFFAOYSA-N 323.374 2.401 0 1 DEAF CC(=O)Nc1cc(N2CCC[C@@H]2C)nc(-n2nc(C)cc2C)n1 40390981 FINGQUKKTRAYQK-NSHDSACASA-N 314.393 2.226 0 1 DEAF C=CC(=O)Nc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1 587243255 AEJVBUKENCDICN-UHFFFAOYSA-N 306.325 2.453 0 1 DEAF CCOC(=O)c1n[nH]cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587396872 QLMHTEIGAAKOAN-CYBMUJFWSA-N 315.329 2.184 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(Cc3ccccc3OC1=O)O2 587410798 ZIGLXUAXPJPMHH-SFHVURJKSA-N 309.321 2.443 0 1 DEAF CCCc1c(O)ccc2c1O[C@](C)(C(=O)N(C)OC)CC2=O 587470856 OXEUGTPNOUATGO-INIZCTEOSA-N 307.346 2.088 0 1 DEAF CCCc1c(O)ccc2c1O[C@@H](c1cnn(CCO)c1)CC2=O 587474063 ABAQGLBUMLKNQE-MRXNPFEDSA-N 316.357 2.240 0 1 DEAF CCCCS(=O)(=O)N[C@H](c1nc2cccnc2[nH]1)C(C)C 586933766 XHALYVLCRJUXPG-LBPRGKRZSA-N 310.423 2.375 0 1 DEAF O=C(C[C@@]1(C(=O)O)NCCc2ccc(O)cc21)c1ccccc1 963341131 LBTQCIWGUSAPDV-GOSISDBHSA-N 311.337 2.091 0 1 DEAF COC[C@@H](C)NC(=O)c1cc(Cn2ccc3ccccc32)[nH]n1 12432539 NPRVZANMMOZFRX-GFCCVEGCSA-N 312.373 2.177 0 1 DEAF CCC(=O)N(c1ccccc1)C1CCN(CCC(=O)OC)CC1 13822761 FRQJWUGVRICENW-UHFFFAOYSA-N 318.417 2.457 0 1 DEAF COc1ccc(-n2nc(C(=O)O)c3c2-c2cn[nH]c2CC3)cc1 14945831 QDETZCNLKCSBIN-UHFFFAOYSA-N 310.313 2.068 0 1 DEAF COc1ccc2nc(NC(=O)C[C@H]3CCN(C#N)C3)sc2c1 1857555477 HDSDEAKVBLFLNV-SNVBAGLBSA-N 316.386 2.436 0 1 DEAF CCCCNC1=C(c2cn(C)c3ccccc23)C(=O)N(C)C1=O 1857764470 FTFAKORDZALYJG-UHFFFAOYSA-N 311.385 2.278 0 1 DEAF Cc1ccccc1-c1cc(Cl)cc(C(=O)Nc2nnn[nH]2)n1 29314473 QJXNTEQIYNRGAE-UHFFFAOYSA-N 314.736 2.476 0 1 DEAF CC(=O)OC[C@]1(O)CC[C@@H]2[C@@H]3[C@@H]1CC[C@]3(C(=O)O)CC2(C)C 2356693779 OXEKRCITAJZJEQ-BBAXIROVSA-N 310.390 2.218 0 1 DEAF CC(C)CN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O 72175573 MJMJFGMJGRGWCR-OAHLLOKOSA-N 316.357 2.089 0 1 DEAF c1coc(CN2C[C@H]3OCCN(Cc4ccoc4)C[C@@H]3C2)c1 299843571 UGWUEPUQOJCUCO-NVXWUHKLSA-N 302.374 2.205 0 1 DEAF c1cncc(-c2noc(SCc3nc4ncc[nH]c-4n3)n2)c1 586966908 KSXBZTMZOFNXLK-UHFFFAOYSA-N 311.330 2.042 0 1 DEAF O=C(O)C(=O)CC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587528507 AJNICDVUZZDISG-LLVKDONJSA-N 302.326 2.333 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N)ncnc1Cl)O2 587378321 BIQXWBZPODMXAZ-JTQLQIEISA-N 304.737 2.309 0 1 DEAF CC[C@H](C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587957028 YDXHMJKHDSBBOK-NSHDSACASA-N 323.418 2.097 0 1 DEAF CNC(=O)Oc1ccc2c(c1)S(=O)(=O)c1ccccc1O2 13606074 BBZYONAQQOEGKH-UHFFFAOYSA-N 305.311 2.343 0 1 DEAF O=C(O)[C@H]1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1 13760793 BUCRNJQHAKLPNZ-MRXNPFEDSA-N 318.373 2.033 0 1 DEAF N=c1oc2cc(O)cc(O)c2cc1C(=O)Nc1ccc(O)cc1 21855 GCHFSPLKZAPCEO-UHFFFAOYSA-N 312.281 2.281 0 1 DEAF O=C(O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)NCc1cccc(Cl)c1 101780023 XVVWNLCXRSGHSB-RFHZTLPTSA-N 305.761 2.479 0 1 DEAF COc1cc2c(cc1O)OC[C@H]([C@@H](O)c1ccccc1)C2=O 2356665184 XILAJGBHJRFDOR-WBMJQRKESA-N 300.310 2.326 0 1 DEAF COc1cc2ccnc3ccn(C)c(c1OP(=O)(O)O)c23 38785072 LQLHTSTVFWAXBX-UHFFFAOYSA-N 308.230 2.207 0 1 DEAF O=C(NC(=S)N1CCNC1=S)c1cccc2ccccc12 34052634 DTCMRPVOJDZFKN-UHFFFAOYSA-N 315.423 2.045 0 1 DEAF O=C(c1csc(Nc2ccccc2)n1)N1CCC[C@H]1CO 82085259 UPAIKQJNVFFYOW-LBPRGKRZSA-N 303.387 2.484 0 1 DEAF CC(=O)c1cc(-c2ccccc2CO)c2cc(C(N)=O)ccn12 653699365 CMVRHYGPXFLFCH-UHFFFAOYSA-N 308.337 2.400 0 1 DEAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cccnc2[nH]1 587194824 YFCJEWNYKZXSCM-GFCCVEGCSA-N 319.409 2.475 0 1 DEAF COC(=O)[C@@H]1CC(OC)=C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587402539 FCLZGXVCVQJCJW-SJCJKPOMSA-N 317.341 2.004 0 1 DEAF COc1cc2c3c(c1)O[C@H](CCCC1OCCO1)[C@@H](C2)C3=O 587455644 OTHHQTPRVKVQAU-CHWSQXEVSA-N 304.342 2.354 0 1 DEAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)C(=O)OC)CC2=O 587478412 JPCJPCLHHMILMN-KRWDZBQOSA-N 320.341 2.201 0 1 DEAF COC(=O)[C@@H]1C[C@]2(NCCc3c2c(C(C)C)nn3C)C1(C)C 962914281 SHYXSWGTRVJTEO-APPDUMDISA-N 305.422 2.104 0 1 DEAF C[C@]1(CC(=O)c2nccs2)NCCc2c(C(=O)O)cccc21 963129546 GUWRMXOXEGKYRI-MRXNPFEDSA-N 316.382 2.475 0 1 DEAF CN1c2ccn(C)c2C(=O)N2CCn3c(cc4cc(O)ccc43)[C@@H]21 221751801 ULVIOPLBOIXBPF-QGZVFWFLSA-N 322.368 2.290 0 1 DEAF Cc1onc2c(=O)n(CCCC(=O)O)nc(-c3ccccc3)c12 13797608 CFEBFRMNPALBFS-UHFFFAOYSA-N 313.313 2.225 0 1 DEAF Cc1nn(C)c2nc3ccccc3c(CNCCCN(C)C)c12 169329091 ZDIBCZYSMCRQPG-UHFFFAOYSA-N 311.433 2.471 0 1 DEAF CO[C@H](c1ccccc1)[C@H]1[C@H](c2ccccc2)[C@@H](O)C(=O)N1C 100772314 MNNOPIIJDXUZST-BSDSXHPESA-N 311.381 2.359 0 1 DEAF endogenous,in-man COc1ccc(NC(=O)c2cc(C)cc3c(N)nc(C)nc23)cn1 66066351 SCPDXZXMMJTDRB-UHFFFAOYSA-N 323.356 2.485 0 1 DEAF CC(C)C(=O)N1CCC[C@@]1(C)C(=O)Nc1ccc2c(c1)OCO2 61907155 ZBUQLAPHVPFGPY-KRWDZBQOSA-N 318.373 2.391 0 3 DEAF COc1ccc([C@@H]2c3ccccc3O[C@@H]3N=CNC(=O)[C@@H]32)cc1 64453834 RJHVLDPMTXYZLZ-RYRKJORJSA-N 308.337 2.320 0 1 DEAF NCc1cc(N2CCC[C@H](C(=O)c3cccs3)C2)ncn1 39500390 DWYRKEDNVSFFCX-NSHDSACASA-N 302.403 2.096 0 1 DEAF CCC/N=c1/c(NC(=O)NCCOC)c(O)oc2ccccc12 137416279 NSTUPONOTYCTBM-GHRIWEEISA-N 319.361 2.217 0 1 DEAF CN(C)[C@H](c1ccc(F)cc1)c1nc2c(O)nc(S)nc2[nH]1 587164398 UPQQDBVGXWVSOZ-SNVBAGLBSA-N 319.365 2.137 0 1 DEAF CCCc1c(O)ccc2c1O[C@H](CN1CCOCC1)CC2=O 587476532 VIMIHPAZKUTWHR-LBPRGKRZSA-N 305.374 2.011 0 1 DEAF COc1cncc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c12 587094100 JTOFOZRZVSGCAZ-LURJTMIESA-N 302.256 2.096 0 1 DEAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(O)C2)N1 587833570 ONEGEIYAXQQTSI-AQUGYRSOSA-N 300.171 2.472 0 1 DEAF COc1ccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2n1 587118469 NACVQNPAXAGEBB-UHFFFAOYSA-N 311.267 2.425 0 1 DEAF CCc1cc(CCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1C 5886977 UBKKOOMDNOKHSD-UHFFFAOYSA-N 324.380 2.475 0 1 DEAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]([C@@H]2CCN=C2S)N1 6576347 YHAYSIGUKKXZJH-ZWKOPEQDSA-N 315.398 2.156 0 1 DEAF endogenous,in-man CC(C)Cc1ccc([C@@H](C)C(=O)N2C(=O)CN(C)C2=O)cc1 1911577032 VSBFTPJAKZEBMR-GFCCVEGCSA-N 302.374 2.409 0 1 DEAF c1ccc2c(c1)nc(-c1cscn1)n2CCCc1nnn[nH]1 28863835 SCRZQWLBNFQKGL-UHFFFAOYSA-N 311.374 2.306 0 1 DEAF OC(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 66076618 JGGSZTHAGKYWAX-UHFFFAOYSA-N 300.310 2.290 0 1 DEAF CC(C)CN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 72107002 VRHPBQNJXXQGSW-MRXNPFEDSA-N 304.801 2.344 0 1 DEAF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2CC3=C(C)C(=O)O[C@@H]3C[C@@]21C 14497875 OWLOPHNHXBLXJM-CRNXPOROSA-N 304.342 2.105 0 1 DEAF biogenic COc1cc(OC)c2c(c1)C(=O)O[C@H]2c1coc(C)cc1=O 14638665 FKFNGBPZNWNWSG-HNNXBMFYSA-N 302.282 2.225 0 1 DEAF biogenic CN1C(=S)N(c2ccccc2)C(=O)[C@]12OC(=O)c1ccccc12 40567408 NHNKUYIKVJXHGL-KRWDZBQOSA-N 324.361 2.273 0 1 DEAF COC(=O)CNC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084989 JCWDNXKQYCYWEG-UHFFFAOYSA-N 310.309 2.398 0 1 DEAF COC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccccc2C)n1 82073471 IJUZQGDVSDNKAI-CQSZACIVSA-N 314.341 2.428 0 1 DEAF COc1ccc2c(c1)NC(=O)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587398812 FJKMVLAQKFWSSC-SFHVURJKSA-N 324.336 2.399 0 1 DEAF C[C@@H](F)[C@H](N)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587124288 MNUGMXNLLPNFIC-VHWMUFPASA-N 316.130 2.381 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1ccc4ncnn4c1)[C@@H](C2)C3=O 587434976 AOJSKZJTZZJOLR-YVEFUNNKSA-N 307.309 2.227 0 1 DEAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccnc(N)c2[nH]1 586962780 HNWGGBPVIGWFSM-VIFPVBQESA-N 316.390 2.588 0 1 DEAF COC(=O)C[C@H](C)Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587785407 OEQRFNMHGNBJQK-SECBINFHSA-N 301.346 2.189 0 1 DEAF COC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@@H]1N2C 169372183 KXYMHOPZXNZJHG-QDEZUTFSSA-N 319.401 2.443 0 1 DEAF Oc1c2c(c(O)n1-c1nnc(Cc3ccccc3)[nH]1)CC=CC2 169687515 SFODJKYRFULPDQ-UHFFFAOYSA-N 308.341 2.252 0 1 DEAF O=C(N[C@H](CO)C1CCCCC1)[C@H]1CCOc2ncccc21 205613760 DISGODOQECPEBV-DZGCQCFKSA-N 304.390 2.005 0 1 DEAF CC(=O)NC1C[C@@H]2CCC[C@H](C1)N2CC(=O)Nc1ccccc1 4355268 SSMSKYKKQKMHSH-ALOPSCKCSA-N 315.417 2.147 0 3 DEAF O=C1NCN(c2ccccc2)C12CCN(Cc1ccccn1)CC2 24912441 CETJXLHSMTXXPG-UHFFFAOYSA-N 322.412 2.010 0 1 DEAF Cc1nc(C)n(-c2cc(C)c3[nH]c(=O)ccc3c2)c1[S@@](C)=O 29337530 HXUOICASLBFLCA-QFIPXVFZSA-N 315.398 2.376 0 1 DEAF C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Br)c1 70672984 DHXSMGUKIICGAC-TVQRCGJNSA-N 300.196 2.381 0 1 DEAF COc1ccc2nnc3c(C)nc(-c4cncc(C)c4)n3c2n1 84703774 IARWHEJRGFEBLP-UHFFFAOYSA-N 306.329 2.360 0 1 DEAF CCc1cccc(OCCCON2C(=N)NC(=N)NC2(C)C)c1 45315454 LFGNGZJSCYAXOX-UHFFFAOYSA-N 319.409 2.050 0 1 DEAF CCCCNC(=O)[C@H]1c2ccccc2OCC(=O)N1C1CC1 199207987 SRAXVHBGIRPKHK-MRXNPFEDSA-N 302.374 2.027 0 3 DEAF CCS(=O)(=O)c1ccc2nc(-c3csc(O)n3)[nH]c2c1 587018937 RKSGACGXCFXMPB-UHFFFAOYSA-N 309.372 2.186 0 1 DEAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cccc(C(=O)O)c2[nH]1 587094050 IXFCRLVBURTFLC-LURJTMIESA-N 315.251 2.391 0 1 DEAF CC(=O)NC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587755331 NIYMHDTYOYNWRE-FUXBKTLASA-N 315.186 2.300 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1ccc(O)c(CO)c1)[C@@H](C2)C3=O 587450623 NJSIKTHWZJECLO-SCLBCKFNSA-N 312.321 2.382 0 1 DEAF COc1ccccc1OCCNC[C@@H](O)COc1ccccc1 169336807 VACIJIZWEAKOEA-OAHLLOKOSA-N 317.385 2.104 0 1 DEAF Cc1nc(C(=O)Nc2ccc([C@@H]3CNCCO3)cc2)cs1 117739676 JEQFKXKYXLHVQE-AWEZNQCLSA-N 303.387 2.365 0 1 DEAF CCn1cnc2ccc3nc(C(=N)NC(C)C)sc3c2c1=O 38143441 JBGGTHOWDDUOMW-UHFFFAOYSA-N 315.402 2.349 0 1 DEAF Cc1sc(NC(=S)N2CCOCC2)c(C(=O)O)c1C 34401606 ZGMYGRCQZBTOHM-UHFFFAOYSA-N 300.405 2.092 0 1 DEAF COc1ccc2cc(NC(C)=O)cc(CCNC(C)=O)c2c1 82157200 YAKYIRPZWISTPN-UHFFFAOYSA-N 300.358 2.485 0 1 DEAF Cc1ccc(-c2cnc(N)cn2)c(F)c1Oc1nccc(N)n1 224563835 ZDIBUQXFBFLMLH-UHFFFAOYSA-N 312.308 2.338 0 1 DEAF CCN1CCN(c2ncc(C)c(NCCCOC(C)C)n2)CC1 82212826 RJIHZKVMSUEZIN-UHFFFAOYSA-N 321.469 2.154 0 1 DEAF COC(=O)Cc1cc(O)cc(O)c1C(=O)C[C@H]1CCC[C@@H](C)O1 198604113 HLONHEIIGSDLQH-ZWNOBZJWSA-N 322.357 2.344 0 1 DEAF C[C@H]1[C@@H]2CO[C@@H](O)[C@H]3[C@@H]2C[C@@H]2c4[nH]c5ccccc5c4C[C@H]3N12 238755633 LVOPRJWLXUCHRL-ISHXUILUSA-N 310.397 2.439 0 1 DEAF CCOC(=O)[C@@H]1C[C@H]1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440748 IAKYEYZVCIFWGP-DSZLRUIBSA-N 302.326 2.010 0 1 DEAF O=C(NCc1nc2ccnc(O)c2[nH]1)c1cc2c(s1)CCC2 587034677 IWTMFOSRZWXNCE-UHFFFAOYSA-N 314.370 2.144 0 1 DEAF N[C@]1(c2nc3c(Cl)ncnc3[nH]2)C[C@@H]1c1ccccc1F 587154362 DQVRPAYIMAXPBU-XLKFXECMSA-N 303.728 2.487 0 1 DEAF CCCc1c(O)ccc2c1O[C@@H](c1c(O)ncnc1O)CC2=O 587492839 XWAOPKHAJSFDFN-GFCCVEGCSA-N 316.313 2.252 0 1 DEAF CCCCN(C)c1nc(=N)[nH]c(C)c1I 1857566501 CWIJUMWGGFXSOT-UHFFFAOYSA-N 320.178 2.038 0 1 DEAF CCOC(=O)c1cccc(-c2ccc(N3CCOCC3)nn2)c1 207446565 IIZHPYKZFDKZBX-UHFFFAOYSA-N 313.357 2.157 0 1 DEAF Cc1nc(=N)n2[nH]c(N[C@H](C)c3cccc(Cl)c3)nc2n1 1772651295 XTULVGWTRAJWCV-SSDOTTSWSA-N 303.757 2.067 0 1 DEAF CCCCN=c1[nH]c(=N)[nH]c(C)c1CCCN1CCCCC1 1857743693 RVLTWBZRORCSDJ-UHFFFAOYSA-N 305.470 2.250 0 1 DEAF CSc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1 13808433 JYHMKKKYMSMCIK-KTTDLOKESA-N 309.387 2.315 0 1 DEAF CS(=O)(=O)N1CCC[C@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21 3784948 VMXHRWVVRCYCLY-XIRDDKMYSA-N 320.458 2.030 0 1 DEAF CC(C)(C)n1nc(Oc2cc(O)ccn2)c2c(N)ncnc21 1911584813 QOXCQXIUDIVYGP-UHFFFAOYSA-N 300.322 2.056 0 1 DEAF CO[C@@H]1SCCc2c1c([S@@](C)=O)cc(O)c2N(C)C 2356803078 WSCAXDUGMKKGKL-BFUOFWGJSA-N 301.433 2.130 0 1 DEAF COc1cc2c(cc1OC)[C@H](O)O[C@@H]1CC=C3CCN(C)[C@H]3[C@H]21 39205768 VHYYSQODIQWPDO-BNEJOLLZSA-N 317.385 2.211 0 3 DEAF CCOCCCNc1nc(N2C[C@H](C)O[C@H](C)C2)ncc1C 82203171 XHFBIZYJLFRVNC-OKILXGFUSA-N 308.426 2.237 0 1 DEAF CN(C)C(=O)c1ccc2nc(CSC(C)(C)C(=O)O)[nH]c2c1 586958996 JYZQTAWSKNVZDS-UHFFFAOYSA-N 321.402 2.361 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@H]1S(C)(=O)=O)O2 587409948 OKXXOVQSWTWFFG-GDBMZVCRSA-N 323.414 2.268 0 1 DEAF Cc1ccc(OC(=O)COc2ccc(F)c(C(N)=O)c2F)cc1 1772572018 MGBOKRGEIJCRNP-UHFFFAOYSA-N 321.279 2.357 0 1 DEAF CCOC(=O)C(=O)Nc1c(Oc2ccccc2)ccccc1=O 169316476 PRILLBAAWKJYAQ-UHFFFAOYSA-N 313.309 2.341 0 1 DEAF COc1ccc(-n2sc(=O)n(-c3ccccc3)c2=O)cc1 1857634778 AKUNRYLHQDEABF-UHFFFAOYSA-N 300.339 2.059 0 1 DEAF NC(=O)c1cc2ccccc2n1-c1cccc(OCC(=O)O)c1 1857749284 LNXHYFAARFFLFX-UHFFFAOYSA-N 310.309 2.193 0 1 DEAF O=c1cc(CCc2ccc(C(F)(F)F)cc2F)[nH][nH]c1=O 205749644 YAPZFYROXOYZMW-UHFFFAOYSA-N 302.227 2.006 0 1 DEAF Cc1cc(-c2cccs2)nnc1NCCN1CCOCC1 27620551 CMTDYOZMRCTHPK-UHFFFAOYSA-N 304.419 2.258 0 1 DEAF CCOC(=O)N1C(=O)[C@H](CC)[C@@H]1Oc1ccc(CC(=O)O)cc1 27633139 YOCKFPLVJHMVIB-WFASDCNBSA-N 321.329 2.044 0 1 DEAF CSCCNC(=O)[C@]1(C)CCN1C(=O)c1sccc1C 61906817 JQOHXRYMPNBVCA-AWEZNQCLSA-N 312.460 2.140 0 3 DEAF CC(=O)OCCOCn1ccc2c(Cl)nc(Cl)nc21 29315339 ATERVKPNFRFKQS-UHFFFAOYSA-N 304.133 2.275 0 1 DEAF CC(C)CCNc1c2n(c(=O)n(C(C)C)c1=O)C[C@H](C(C)C)N2 82206538 DIXZPLARRBOJBP-CYBMUJFWSA-N 322.453 2.499 0 1 DEAF COc1c(F)ccc(F)c1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587132416 FNSDDNRWPIRHBJ-UHFFFAOYSA-N 311.679 2.324 0 1 DEAF Fc1cc(Br)c2[nH]c(CC3OCCO3)nc2c1 586908008 LLNBPLSRBOMUIS-UHFFFAOYSA-N 301.115 2.380 0 1 DEAF COc1cc2nc(-c3cnc(N(C)C)nc3C)[nH]c2cc1OC 587195611 XYJKNDCZLTUIDS-UHFFFAOYSA-N 313.361 2.412 0 1 DEAF COc1cc2nc([C@H](N)Cc3cscn3)[nH]c2cc1OC 587029181 KENZTKRXGONTDB-SECBINFHSA-N 304.375 2.279 0 1 DEAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@H]2c1nc[nH]n1 962714919 UGICOAJGMLBXKR-IINYFYTJSA-N 304.394 2.397 0 1 DEAF OCc1ccc2c(CN3CCN(c4ccccc4)CC3)cnn2c1 13862516 CGHOGEXMVDXFJA-UHFFFAOYSA-N 322.412 2.149 0 1 DEAF CCCN1CCC[C@H](c2nc3ccc(F)c(C(N)=O)c3[nH]2)C1 1857570776 GYUDCCQEFGMQHN-JTQLQIEISA-N 304.369 2.390 0 1 DEAF CNCCOc1c(NC(C)=O)c(OC)c2ccoc2c1OC 1854342 UZXWFQWISJLLJO-UHFFFAOYSA-N 308.334 2.007 0 1 DEAF Nc1nc(=O)[nH]c2c1[C@H](c1ccccc1)c1ccc(O)cc1O2 103290766 PLTXJOIFBNXSAV-CYBMUJFWSA-N 307.309 2.344 0 1 DEAF CSc1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)cc1 28863985 WFWBHLDSJNOGFB-UMSGYPCISA-N 307.371 2.225 0 1 DEAF c1ccc(C2=NC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1 22451171 QRYAMGGRUIKACE-GOSISDBHSA-N 320.440 2.227 0 1 DEAF Nc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1 71316396 JVMUZOHLNVZUFA-UHFFFAOYSA-N 319.328 2.242 0 1 DEAF COCCN(C)C[C@H]1CC[C@@H](Cc2ccc3c(cnn3C)c2)O1 72474036 GESRXVRBFLZQAZ-DLBZAZTESA-N 317.433 2.242 0 1 DEAF Nc1nc2c(c(N3CCNCC3)n1)CCC[C@@H](c1ccccc1)C2 49066934 LBDWDJPSKODCQY-OAHLLOKOSA-N 323.444 2.131 0 1 DEAF CNc1ncc(-c2ccc(NC(=O)[C@@H]3CCCCN3)cc2)cn1 299849906 KZICYTLGWLIAFO-HNNXBMFYSA-N 311.389 2.266 0 1 DEAF COc1nn(Cc2cccc(OCc3ccccc3)c2)c(=O)o1 473128445 ZZCFHWVVOIYUPY-UHFFFAOYSA-N 312.325 2.472 0 1 DEAF CCOC(=O)[C@H]1CC[C@@H](C(C)C)[C@]12C=C[C@@H](O)[C@@H](OC(C)=O)C2 653700264 IIKSSXYTYKQNDE-VNIVASGNSA-N 324.417 2.471 0 1 DEAF N[C@H](Cc1nc2cnncc2[nH]1)c1ccc(Br)cc1 586996530 GXLWWRMZSDDQHO-SNVBAGLBSA-N 318.178 2.358 0 1 DEAF Cc1cccc(NC(=O)Cc2nc3cccc(C(N)=O)c3[nH]2)c1C 587238508 AZTZDJKPIXFFBQ-UHFFFAOYSA-N 322.368 2.460 0 1 DEAF CN(C)C(=O)Cc1nc2ccc(F)c(Br)c2[nH]1 587197721 UPWKKLCXHPTDHD-UHFFFAOYSA-N 300.131 2.095 0 1 DEAF O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCCC1 5145679 FTXKXSJUAYLXKT-UHFFFAOYSA-N 317.414 2.369 0 3 DEAF aggregator COc1ccc(C[C@H](O)Cc2ccc3c(c2)OCO3)c(O)c1 13340333 GRSSDSBXXKCPMW-CYBMUJFWSA-N 302.326 2.276 0 1 DEAF biogenic,in-vitro C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc2[nH]ncc2c1)C(C)(C)C 13806357 UPQHOHLSRAQIBG-BARMFCDJSA-N 312.373 2.417 0 1 DEAF CCOC(=O)C1=C(CC)NC(=S)N[C@@H]1c1cccc(O)c1 1857646635 DNCVEVLZJIWZTM-CYBMUJFWSA-N 306.387 2.138 0 1 DEAF O=C(O[C@@H]1CCCNC1)C(O)(c1ccccc1)c1ccccc1 2002118 IGXOSKVDCFQEBF-QGZVFWFLSA-N 311.381 2.218 0 1 DEAF CO[C@@H]1CC=C2NN(c3cc4ccccc4[nH]3)C(=O)C[C@]2(C)O1 66252518 OHUMYHDRANPMJD-IRXDYDNUSA-N 313.357 2.445 0 1 DEAF C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)[C@@H](O)C[C@@H]2O)CCC4=O 85983049 OSSCBUARECIOCW-NJSLBKSFSA-N 324.332 2.057 0 1 DEAF COc1ccccc1-n1nccc1-c1ccnc(NC(N)=O)c1 141312895 UYEZCECVEXYBID-UHFFFAOYSA-N 309.329 2.434 0 1 DEAF O=C(O)CNC(=O)c1nc(-c2cccc3ccccc23)ccc1O 230520159 CQPTZSBTFPQERZ-UHFFFAOYSA-N 322.320 2.422 0 1 DEAF in-vitro O=C(c1ccccc1O)n1ncc2ccc(Cl)cc2c1=O 587652344 PJRYGFMMETVOLC-UHFFFAOYSA-N 300.701 2.444 0 1 DEAF O=C(O)c1cccc2nc(CS(=O)(=O)C3CCCC3)[nH]c12 586924493 QSJQBPMQOGJXTI-UHFFFAOYSA-N 308.359 2.119 0 1 DEAF O=C(c1cccc(O)c1)n1ncc2ccc(Cl)cc2c1=O 587651513 AMFWXTSNHVDNHN-UHFFFAOYSA-N 300.701 2.444 0 1 DEAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2nccn2C(F)F)N1 962925614 WKPZRDLDNOABIB-QWRGUYRKSA-N 311.263 2.106 0 1 DEAF Cn1c(=O)c2c(cc(-c3ccc4ccccc4c3)n2C)n(C)c1=O 12405602 PMROXYVFRHOXSS-UHFFFAOYSA-N 319.364 2.396 0 1 DEAF C/C=C(\C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)[C@@H](C)c1cc(O)cc(=O)o1 14413377 FDSYJSBLPXPUKP-LAIPMXCRSA-N 308.374 2.329 0 1 DEAF endogenous,in-man CCOC(=O)[C@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1cccnc1 169730677 IRSAFVQUPYRISG-LSDHHAIUSA-N 312.325 2.468 0 1 DEAF Cc1csc(NC(=O)Cn2cc(-c3ccc(F)cc3)nn2)n1 1857534324 JPZXJUWIFTZLBC-UHFFFAOYSA-N 317.349 2.488 0 1 DEAF O=C(CC1(C(F)(F)F)OCCO1)Nc1ccc2c(c1)OCO2 3189455 DKSSBNSQMTZCHI-UHFFFAOYSA-N 319.235 2.049 0 3 DEAF Cc1cccc(NS(=O)(=O)c2csc(C(N)=O)c2)c1C 6859477 ZHEMMXWWGDYDDG-UHFFFAOYSA-N 310.400 2.265 0 3 DEAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)n1c(=O)[nH]c3cc(F)ccc31)C2 100649533 WRFPPGUUZOKVPQ-GHMZBOCLSA-N 319.336 2.079 0 1 DEAF CCOC(=O)[C@H](C)Sc1nnc(-c2cc(CC)nn2C)o1 103275678 ISTSLCMIJYISNN-QMMMGPOBSA-N 310.379 2.076 0 1 DEAF CCSc1c(Cl)nc(NC)nc1N1CCN(C)CC1 29247067 GJZCRMLEEFNZEQ-UHFFFAOYSA-N 301.847 2.036 0 1 DEAF c1ccc(CO[C@@H]2CO[C@@H]3[C@@H](NCc4ccco4)CO[C@@H]23)cc1 2356809871 ATWWJBCWPMBCRN-MLHJIOFPSA-N 315.369 2.121 0 1 DEAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CCN2CCCC2)CC[C@H]1O 2356835840 KUTXKVARPRNUBN-GVDBMIGSSA-N 318.417 2.020 0 1 DEAF CN1C[C@@H]2CN(c3ccc4c(c3)C(=O)c3cc(N)ccc3-4)C[C@H]2C1 82149862 GPAWMBTXORTPEY-CHWSQXEVSA-N 319.408 2.478 0 1 DEAF Nc1ccnc2[nH]c([C@@H]3CS[C@H](Cc4ccccc4)N3)nc12 587038548 AMGFXILWUMIZFD-QWHCGFSZSA-N 311.414 2.486 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cnc(N(C)C)nc1)[C@@H](C2)C3=O 587427250 CTGVJHZVJGSMRW-LRDDRELGSA-N 311.341 2.040 0 1 DEAF O=C1NC(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1 13371062 LUYXYXVNRFZRHK-XCVCLJGOSA-N 306.119 2.111 0 1 DEAF CC(=O)OCCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13725697 XVSYNPSLGKTSJP-UHFFFAOYSA-N 315.329 2.127 0 1 DEAF C/C=C1/CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3C(=O)[C@H]1C[C@H]24 14718038 WNANGLZBLULYIC-XPBSPKHVSA-N 322.408 2.283 0 1 DEAF Cc1ccccc1OC[C@@H](O)CNCCOc1ccccc1 169325314 JPQRNDBVCYXAIM-INIZCTEOSA-N 301.386 2.403 0 1 DEAF O=C1c2c(O)cccc2C(SCCO)c2cccc(O)c21 13757251 HRHUXRTWEGWBNY-UHFFFAOYSA-N 302.351 2.457 0 1 DEAF O=C(c1ccc(F)cc1)N1CCC(O)(c2cccnc2)CC1 1347727 AQNKDURHZASVIC-UHFFFAOYSA-N 300.333 2.345 0 3 DEAF COC(=O)N[C@@H](c1cccc(C)c1)[C@]1(C(=O)OC)CCCC1=O 8584155 MVBCUYWFYQDDSF-YOEHRIQHSA-N 319.357 2.305 0 1 DEAF NC(=O)C[S@@](=O)C(c1cccc(F)c1)c1cccc(F)c1 103246720 NNHUOBDLUAOWEA-NRFANRHFSA-N 309.337 2.288 0 1 DEAF O=C1OC[C@@H](Cc2cc(O)ccc2O)[C@H]1Cc1cccc(O)c1 2356305145 OUWRXHXCIKQNEC-CZUORRHYSA-N 314.337 2.378 0 1 DEAF Nc1ccc2nc3n(c(=O)c2c1)Cc1cc2cccc(N)c2nc1-3 1911586677 AAJRTNKQUUJFGU-UHFFFAOYSA-N 315.336 2.138 0 1 DEAF O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CCC[C@@H]1C[C@H](O)C2 103259444 BNVNSMBYBUPIDO-ITGUQSILSA-N 315.822 2.407 0 1 DEAF COC(=O)[C@@H]1C2=CC(=O)O[C@]2(OC)C[C@]2(C)[C@@H](C)CC[C@@]12C 2356501143 POMFIIVAPHNALP-FUENOYCASA-N 308.374 2.448 0 1 DEAF CC(=O)OC[C@]12C(=O)CC[C@@H]1[C@H](C)CC[C@@H]1[C@@H](C)C(=O)O[C@H]12 2356639475 RRFWQKAQYSNZEU-DFWXNGKFSA-N 308.374 2.123 0 1 DEAF OC[C@@H]1CC[C@H](n2cnc3c(NC4CC4)cc(Cl)nc32)O1 27329499 NPHSVQBTMSBPPV-JOYOIKCWSA-N 308.769 2.329 0 1 DEAF c1ccc(C2(c3ccccc3)CO[C@H](C3=NCCN3)CO2)cc1 73297094 GTRWYVABSCIMJN-KRWDZBQOSA-N 308.381 2.347 0 1 DEAF CO[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](O)[C@@H](C)[C@]21C 86010708 JCGMJARSAZGXHM-NQXBOYCGSA-N 310.390 2.034 0 1 DEAF endogenous,in-man CNC(=O)[C@@H]1C[C@H]1c1nc2cc(F)cc(Br)c2[nH]1 587234412 FVEHIQIROWRNLD-RNFRBKRXSA-N 312.142 2.314 0 1 DEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1 587960740 BBTFMDGCSQPPKQ-VHSXEESVSA-N 306.387 2.124 0 1 DEAF O=S(=O)(/C=C/c1nc2ccc(CO)cc2[nH]1)c1ccccc1 586924019 FBUWAOQFMADYJX-CMDGGOBGSA-N 314.366 2.500 0 1 DEAF COc1cc2c3c(c1)O[C@]1(CCCN(C(C)=O)CC1)[C@@H](C2)C3=O 587443953 NLDSREGOOKJRNS-KSSFIOAISA-N 315.369 2.214 0 1 DEAF CCOC(=O)c1cn(Cc2cc3c4c(cccc4n2)CC3)nn1 587213613 YCJGOKFENUNOAH-UHFFFAOYSA-N 308.341 2.150 0 1 DEAF Cc1ccc([C@H](C)[C@H](O)c2nc3c(O)nc(S)nc3[nH]2)cc1 586890095 NHWKREJWRTXOJF-KWQFWETISA-N 316.386 2.493 0 1 DEAF COc1ccc(/C=C\Cc2nc3c(O)ncnc3[nH]2)c(OC)c1 587931066 YPEHTKHKKXEXRL-ARJAWSKDSA-N 312.329 2.332 0 1 DEAF COc1cc(NC(=O)C(=O)NC(C)(C)C)ccc1-c1cocn1 13489764 YPUBNIGFZXFBPB-UHFFFAOYSA-N 317.345 2.203 0 1 DEAF Cc1cc(OC[C@@H]2CCOC2)cc(C(=O)Nc2ccccn2)n1 1857606491 FYGTUYOJBNXHDC-CYBMUJFWSA-N 313.357 2.453 0 1 DEAF CN1C2=N[C@H]3C=CC=C[C@H]3C2=C(NCCCN)c2ccccc21 103159123 HBJXIOLROYQESO-HIFRSBDPSA-N 306.413 2.309 0 1 DEAF Nc1nc(NC2CCCCC2)c2ncn(/C=C3/C[C@@H]3CO)c2n1 29311387 SHKXWVVBIGPVKK-ZJRUKIMVSA-N 314.393 2.006 0 1 DEAF CC=C(C)[C@H](O)[C@H](C)C=C[C@H](O)[C@@H](C)c1cc(O)cc(=O)o1 2356540631 FDSYJSBLPXPUKP-WOKLECCJSA-N 308.374 2.329 0 1 DEAF C[C@H]1CCCN(c2nc(N3CCOCC3)c3cccnc3n2)C1 49785310 DWBHJEBUQBIWCO-ZDUSSCGKSA-N 313.405 2.098 0 1 DEAF CCOC(=O)CNc1ccc(-c2nc3cnc(N)cc3[nH]2)cc1 587223697 DMHMGLBDCBIXFS-UHFFFAOYSA-N 311.345 2.182 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H](S(C)(=O)=O)C1)O2 587407701 CGMNRCPUVYWSCW-ZBEGNZNMSA-N 323.414 2.268 0 1 DEAF CO[C@@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)CCC[C@@]2(C)[C@@H]13 14510612 XFWZBMTTXLUWKW-RYECPLHJSA-N 304.342 2.120 0 1 DEAF CC(=O)N[C@H](SC(=S)N(C)C)C(Cl)(Cl)Cl 2271401 DFTATZQBDBNHLQ-RXMQYKEDSA-N 309.671 2.399 0 3 DEAF C[C@@H](O)c1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1 100275158 RFZVPVICIRRQHG-GIEZYDSUSA-N 301.342 2.201 0 1 DEAF O=C1C=C(C(F)(F)F)[C@@H]2C=CC(NCC(F)(F)F)=C[C@H]2N1 101409733 RSTJLZOYVQDEQQ-IONNQARKSA-N 312.213 2.195 0 1 DEAF CCNC(=O)c1ccc([C@H](c2ccccc2)N2CCNCC2)cc1 22939738 OUHAZUDWFABOKW-IBGZPJMESA-N 323.440 2.431 0 1 DEAF Cc1ccc(Cl)cc1-n1ncc2c(NCC(=O)O)ncnc21 71932749 DEQUPWMYEAYFGJ-UHFFFAOYSA-N 317.736 2.274 0 1 DEAF C=C(c1ccccc1OC[C@H](O)CNC(C)C)n1ccnc1C 34767856 CSYYTSAKDHLJGH-MRXNPFEDSA-N 315.417 2.448 0 1 DEAF COc1ccc([C@H]2COc3cc(O)cc(O)c3C2=O)cc1O 13539031 VCQMNUJRSNCWDM-SNVBAGLBSA-N 302.282 2.171 0 1 DEAF biogenic CC[C@H](C(C)C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O 653799322 KJKQUZPNTWUXMZ-GFCCVEGCSA-N 314.393 2.314 0 1 DEAF FC(F)(F)Oc1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1 586909496 GMBQCFRBEAYPKF-SECBINFHSA-N 302.252 2.419 0 1 DEAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccccc2[nH]1 586957529 ACHXSHUBRRPQNZ-OAHLLOKOSA-N 317.370 2.032 0 1 DEAF Oc1nc(O)c2ccc(-c3cccnc3Br)nc2n1 587367521 XRTIDDDGVRQMPZ-UHFFFAOYSA-N 319.118 2.261 0 1 DEAF O=S(=O)(Cc1nc2cc3nc(O)[nH]c3cc2[nH]1)C1CCCC1 586925195 XAVIPTBZKLDPPZ-UHFFFAOYSA-N 320.374 2.002 0 1 DEAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587164566 WSJIDCNVRWAVHZ-JTQLQIEISA-N 320.759 2.161 0 1 DEAF Brc1cccn2ncc(-c3nc4cncnc4[nH]3)c12 587006146 DEHJFTPCZVELKX-UHFFFAOYSA-N 315.134 2.430 0 1 DEAF Cc1cc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2cc1F 586929859 HLZVMKYPALXYKI-UHFFFAOYSA-N 319.361 2.466 0 1 DEAF O=C1NS(=O)(=O)C[C@]12c1ccccc1-c1ccc(Cl)cc12 13446541 BWOUKLZPHYFEMR-OAHLLOKOSA-N 319.769 2.066 0 1 DEAF COc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1 13491458 FBXLTJIJKDMQMB-UHFFFAOYSA-N 321.310 2.145 0 1 DEAF COc1cc(CCc2cc3c(cc2OC)OCO3)oc(=O)c1 14589633 VSGFBPIYWISBQE-UHFFFAOYSA-N 304.298 2.171 0 1 DEAF biogenic,in-vitro CC(C)(C)NC[C@@H](O)c1ccc(O)c([C@H](O)CNC(C)(C)C)c1 169346297 WZYNQTSYOVSAGZ-HZPDHXFCSA-N 324.465 2.235 0 1 DEAF C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C(N)=O)CC[C@H]12 169369945 BLXUFWFNFRBFNQ-TYNPMHHRSA-N 316.445 2.385 0 1 DEAF O=P(O)(O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1 3600382 XHVXONOXJYWLGL-UHFFFAOYSA-N 312.283 2.263 0 1 DEAF COc1c(O)cc2c(c1O)C(=O)[C@@H](Cc1ccc(O)cc1)CO2 1663392 CGCVUMRAPMFWDT-JTQLQIEISA-N 316.309 2.246 0 1 DEAF biogenic,in-vitro COc1ccc(CN[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@@H]2O)cc1 2356347908 RERGMTNJEIURDY-MANSERQUSA-N 313.397 2.063 0 1 DEAF Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CC2)o1 3058604 SEJKNGFMJFIMBY-UHFFFAOYSA-N 319.382 2.454 0 3 DEAF CCOC(=O)[C@@]12CC[C@@H](C1=O)[C@](C)(O)C[C@@H]2c1ccccc1 6010029 BLFVKRZLPINTDI-MJSCVDMRSA-N 302.370 2.454 0 1 DEAF N=c1oc2c(O)cccc2cc1C(=O)Nc1cccc(CO)c1 26494101 RNSUXOHUOROQBH-UHFFFAOYSA-N 310.309 2.362 0 1 DEAF O=C(N[C@H]1CN2CCC1CC2)c1cc(Cl)cc2c1OCC2 26579849 NYNPDVHTKWVOLU-AWEZNQCLSA-N 306.793 2.099 0 1 DEAF Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(=O)C1 28818506 IJILNSLXXDENGI-UHFFFAOYSA-N 300.406 2.432 0 1 DEAF COc1cc([C@@H]2Oc3cc(O)cc(OC)c3C[C@H]2O)ccc1O 14642724 BVMRDMUAFYCABS-DYVFJYSZSA-N 318.325 2.152 0 1 DEAF biogenic CC(C)c1cc(C(=O)N2CC[C@@H](Oc3ccccn3)C2)n[nH]1 268804899 ZYHBEOXHPDWBGM-GFCCVEGCSA-N 300.362 2.222 0 1 DEAF CN(C)S(=O)(=O)CCc1nc2cc(Cl)cc(Cl)c2[nH]1 586930660 OIJDZUCWWIFLOJ-UHFFFAOYSA-N 322.217 2.304 0 1 DEAF COC(=O)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594968 QFFBXUFLIRSWFM-CXAGYDPISA-N 314.293 2.286 0 1 DEAF Nc1cc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2cc1N 587052544 UKJFJKFNQXWMNK-LLVKDONJSA-N 317.780 2.329 0 1 DEAF COc1cc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2cc1Cl 587255365 MFLFOFNHELHIJX-UHFFFAOYSA-N 307.737 2.230 0 1 DEAF Cc1nc(O)c(Cl)cc1-c1ccc2c(O)nc(O)nc2n1 587369039 RSXQLKJTBATZGG-UHFFFAOYSA-N 304.693 2.165 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N(C)C2 12356054 RQOGVFZHGMQLBX-IIMNLJJBSA-N 323.824 2.143 0 1 DEAF O=C(NN1CCCCC1)c1cnc(C2CC2)c(OCC2CC2)n1 207351206 UDIFNJBHNOMEGZ-UHFFFAOYSA-N 316.405 2.274 0 1 DEAF O=C(O)C[C@H](c1ccc(O)cc1)N1C(=O)c2ccccc2C1=O 1857630777 TXPFBUJRRNOBFT-CQSZACIVSA-N 311.293 2.204 0 1 DEAF Nc1nc2[nH]c(CCCCCCCCC(=O)O)cc2c(=O)[nH]1 103278178 SQEUPDXSHKECRJ-UHFFFAOYSA-N 306.366 2.191 0 1 DEAF CCOC(=O)CCc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12 28768041 ITCTULGDJCZMGR-UHFFFAOYSA-N 319.357 2.349 0 1 DEAF Cc1nc(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)co1 26578574 ZSGHIPYAVGGDPQ-CYBMUJFWSA-N 318.354 2.456 0 1 DEAF COC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C 34801064 KXYMHOPZXNZJHG-SZOQZIPDSA-N 319.401 2.443 0 1 DEAF Cc1ccc2c(c1)[n+](=O)c(C(=O)NCc1ccccc1)c(C)n2O 49125615 JXHGEAJFBAGTIB-UHFFFAOYSA-O 324.360 2.340 0 1 DEAF C/C=C1/CN2[C@H]3Cc4c(n(C)c5ccccc45)[C@]2(O)C[C@@H]1[C@H]3CO 197883867 JQILJROVLDSOTD-WCZLNECCSA-N 324.424 2.138 0 1 DEAF COc1ccc(-c2csc(/C=C3/NC(=S)NC3=O)c2)cn1 473135133 FVHVVYXJMLBQNR-VZUCSPMQSA-N 317.395 2.164 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(CCC[C@@H]1CC(=O)O)[C@@H](C2)C3=O 587453249 XSGFADOGSKZARN-YOIRWDDOSA-N 302.326 2.456 0 1 DEAF Nc1ncc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(O)n1 587253898 SCYOZVNFRDWFQH-UHFFFAOYSA-N 311.223 2.206 0 1 DEAF Oc1nc(O)c2cc3c(nc2n1)-c1cc(Cl)cnc1CC3 587368294 GHQJYHRMFZKMJX-UHFFFAOYSA-N 300.705 2.250 0 1 DEAF CN(C)c1ccc(-c2nc3cc(S(C)(=O)=O)ccc3[nH]2)nc1 587194993 QATTXZPDJILKAD-UHFFFAOYSA-N 316.386 2.094 0 1 DEAF Oc1ncnc2[nH]c([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc12 587076546 MVHIMVVORDWLDL-JTQLQIEISA-N 315.720 2.329 0 1 DEAF CCSc1ncc([C@@H]2NCCc3nc4ccccn4c32)cn1 962981263 FTSAYKYUEGMXTM-AWEZNQCLSA-N 311.414 2.471 0 1 DEAF CC[C@@]1(c2ccc(C(=O)OC)cc2)c2c(cnn2C)CCN1C 963956357 XEYMOEMOYNVYRK-GOSISDBHSA-N 313.401 2.348 0 1 DEAF 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O=C1c2cccc(F)c2C(=O)N1c1nc(Cc2ccccc2)n[nH]1 64593931 YOGXLZFSSBSANQ-UHFFFAOYSA-N 322.299 2.335 0 1 DEAF COC(=O)c1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1 49033624 BRAKSBIYJHCMPL-UHFFFAOYSA-N 313.317 2.180 0 1 DEAF COC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NCCCc1ccccc1 254011916 JPZIIDWLXKLHRX-MWDXBVQZSA-N 313.397 2.347 0 1 DEAF Nc1cc(-c2nc3cc(Cl)cnc3[nH]2)ccc1CC(=O)O 587250851 ZZMBLVJUEWQNIU-UHFFFAOYSA-N 302.721 2.488 0 1 DEAF CC(=O)N[C@@H](Cc1nc2cc(N)ncc2[nH]1)c1ccc(C)cc1 587217577 XIWDIJFCAFCWCN-ZDUSSCGKSA-N 309.373 2.268 0 1 DEAF CN[C@@H](c1cccnc1)c1nc2cc(Br)cnc2[nH]1 587220473 CIOOJAUFHQDDOH-NSHDSACASA-N 318.178 2.424 0 1 DEAF CCNC(=O)CCC(=O)Nc1cc(O)nn1C1CCCCCC1 584905639 LPNCMHPJRSJOIM-UHFFFAOYSA-N 322.409 2.339 0 1 DEAF in-vitro NC(=O)C1CCN(c2csc3ccc(F)cc3c2=O)CC1 5202716 HJCBZGUFVOIFLF-UHFFFAOYSA-N 306.362 2.102 0 1 DEAF COC1=CC(=O)O[C@](/C=C/c2ccccc2)(OC)[C@@H]1OC(C)=O 13307014 REYHFHICSRTQSJ-ZUQFGZKASA-N 318.325 2.061 0 1 DEAF O=c1cc(Nc2ccc(-c3ccc(O)cc3)cc2)nc(O)n1O 1857596417 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312.192 2.110 0 1 DEAF Cc1cc(C(=O)O)c(C(=O)O)c(NC(=O)c2ccccc2)n1 103242019 NUNNVUULHUQJJY-UHFFFAOYSA-N 300.270 2.039 0 1 DEAF CCOC(=O)c1ccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3)cc1 100582772 IQZRJPNCVYHDEE-ZIAGYGMSSA-N 317.389 2.268 0 1 DEAF CCOC(=O)[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(C)C 27559458 TYWWKQFCOVQASG-CQSZACIVSA-N 316.357 2.055 0 1 DEAF COc1cccc(C2=C(N3CCc4ccccc43)C(=O)NC2=O)c1 27711993 UQDBLZTUXHUNQD-UHFFFAOYSA-N 320.348 2.125 0 1 DEAF C[C@H]1NC(=O)c2ccccc2-n2c1nc1cc(F)ccc1c2=O 36389166 HZJNVZVBFJMZIQ-SECBINFHSA-N 309.300 2.329 0 3 DEAF COCON1C(=O)C(CC(C)C)=N/C(=C\c2ccccc2)C1=O 33818893 QGIKZOYSSKUPRP-GDNBJRDFSA-N 316.357 2.419 0 1 DEAF Cc1ccc2nc(-c3ccc(CO)cc3)c(CC(=O)N(C)C)n2c1 196346231 MKLBTYQCCMFWQI-UHFFFAOYSA-N 323.396 2.433 0 1 DEAF NCCNc1ccn2ncc(-c3cc(-c4ccccc4)no3)c2n1 96286379 YQYWZODXIAVWDM-UHFFFAOYSA-N 320.356 2.422 0 1 DEAF Oc1nc(O)c2cc3c(nc2n1)CN(Cc1ccccc1)CCC3 587556691 CNKRUCQKPSEWOV-UHFFFAOYSA-N 322.368 2.384 0 1 DEAF CC(C)COc1cccc(OCc2nc3c[nH]c(=N)[nH]c-3n2)c1 587565806 KTTAFBGCRQQAKP-UHFFFAOYSA-N 313.361 2.331 0 1 DEAF O=C(CCCc1nc2c(O)ncnc2[nH]1)c1ccc(Cl)cn1 587081827 VRVLIWAQHFBXFL-UHFFFAOYSA-N 317.736 2.313 0 1 DEAF CCc1ccccc1NC(=O)c1nc2nc(N)nc(Cl)c2[nH]1 587240443 FFTUSCVRRDBXID-UHFFFAOYSA-N 316.752 2.403 0 1 DEAF c1cc2nc(CCOCC3CC3)[nH]c2cc1CN1CCOCC1 587783613 WVMZWYUWQFATHE-UHFFFAOYSA-N 315.417 2.364 0 1 DEAF COc1c(F)ccc(-c2nc3cccc(C(N)=O)c3[nH]2)c1N 587133660 YHAWDMRHSCZXTE-UHFFFAOYSA-N 300.293 2.059 0 1 DEAF CC[C@@]1(Cc2nc3c[nH]c(=N)[nH]c-3n2)CC(=O)c2ccccc2C1 587959082 CGXCTWRRFGBCAF-SFHVURJKSA-N 321.384 2.485 0 1 DEAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1ccncc1N 963637574 STXYFDAMJNOYFU-BBATYDOGSA-N 313.401 2.479 0 1 DEAF CC(C)(C)SC(=O)C[C@H]1NS(=O)(=O)O[C@H]2CCCC[C@H]21 12466297 ZIXMSXABTQBSQX-AXFHLTTASA-N 321.464 2.227 0 1 DEAF c1ccc(-c2ncc(CN3CCN(c4ccncn4)CC3)[nH]2)cc1 13760736 FLGOCJKEWNMJFU-UHFFFAOYSA-N 320.400 2.189 0 1 DEAF CO[C@H]1CCC[C@H](C)OC(=O)c2c(O)cc(O)cc2CC(=O)C1 15274356 FALVZFIZJLIGBM-HZMBPMFUSA-N 322.357 2.344 0 1 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CKSQECUOIOBWHZ-QINSGFPZSA-N 304.394 2.066 0 3 DEAF C/C=C1\CN2[C@H]3C[C@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4Nc1ccc(OC)cc15 238751849 XAGDMUBPNQGKOC-QNQYVQFFSA-N 322.408 2.349 0 1 DEAF CNC(=O)CCc1nc(C(=O)OC)cc2c1[nH]c1ccccc12 238756612 MOQLUICCHUPWRB-UHFFFAOYSA-N 311.341 2.181 0 1 DEAF CCCCNc1nc2cc(OC)ccc2nc1S(C)(=O)=O 299857642 OGPACYRRWUZIRW-UHFFFAOYSA-N 309.391 2.254 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C(C)(C)N1CCOCC1)O2 587397890 CITHDTIPJLUCHE-HNNXBMFYSA-N 304.390 2.022 0 1 DEAF Cc1cccc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c12 586930050 NBKFFSKVMOQOIN-UHFFFAOYSA-N 315.398 2.304 0 1 DEAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2c(F)cncc2F)N1 962892999 HVLRCUZYHFLNSV-JSGCOSHPSA-N 308.259 2.187 0 1 DEAF O=C(/C=C/c1ccc(Oc2ccccc2)cc1)OC[C@H](O)CO 27654764 CMKTTZAGPJVSLF-KUCQQTCKSA-N 314.337 2.389 0 1 DEAF COc1ccc(Cl)cc1C(=O)CSc1nc(N)cc(N)n1 929286 RGGRTIAUGLTXOS-UHFFFAOYSA-N 324.793 2.278 0 3 DEAF CCCCOc1ccc(Cc2cnc(N)nc2N)cc1OC 1550985 CBVOSPUWDDLWCK-UHFFFAOYSA-N 302.378 2.419 0 1 DEAF CC1(C)CC(OP(=O)(N2CC2)N2CC2)CC(C)(C)N1[O] 102230197 KJYQJRBATUPONQ-UHFFFAOYSA-N 302.335 2.109 0 1 DEAF C/C(=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1)[C@@H](O)[C@H](C)O 27527318 WDSCDQQQRGGVPJ-YJFWMCLUSA-N 323.477 2.246 0 1 DEAF Cn1c(OCCc2ccccc2)nc(-c2ccncc2)cc1=O 103245690 XJJODUOWCSIELD-UHFFFAOYSA-N 307.353 2.464 0 1 DEAF COc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)n1 115891784 FBUALWUDRYNFNR-PLNGDYQASA-N 322.752 2.424 0 1 DEAF C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@]5(O)C[C@]43CO5)[C@@H]1CC(=O)C2 2356507056 ONICYSBMOZSVKS-QMMYDPBZSA-N 320.429 2.268 0 1 DEAF COc1ccc(C(=O)N2CC[C@]2(C)C(=O)O)cc1C(F)(F)F 61906999 JSQUYVLBVUBFRL-CYBMUJFWSA-N 317.263 2.403 0 3 DEAF COc1cc(/C=C/C(=O)OCCc2ccc(N)nc2)ccc1O 653887165 YNIOBFABNHUBRM-QPJJXVBHSA-N 314.341 2.177 0 1 DEAF O=C(O)c1cccc(N2C(=O)N/C(=C\c3ccc(O)cc3)C2=O)c1 653802196 KHVPXBWYLXZKHN-ZSOIEALJSA-N 324.292 2.188 0 1 DEAF COC(=O)c1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2n1 586908334 MZFQMSDBVCSCRO-UHFFFAOYSA-N 323.308 2.383 0 1 DEAF O=S(=O)(c1ccc2nc([C@@H]3CCOC3)[nH]c2c1)C(F)(F)F 586911248 GAQNHOMALPMGBS-SSDOTTSWSA-N 320.292 2.360 0 1 DEAF O[C@H](c1nc2c(Br)ccnc2[nH]1)C1CCOCC1 586914215 WZKHOWCDGKMAPU-JTQLQIEISA-N 312.167 2.180 0 1 DEAF COC(=O)c1ccc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2n1 587150623 NSDIXJWBTZTKFA-LBPRGKRZSA-N 318.283 2.071 0 1 DEAF O=c1ccc2cc(-c3nc4c(O)nc(S)nc4[nH]3)ccc2o1 586918796 VCAXCDXDDPYPHK-UHFFFAOYSA-N 312.310 2.121 0 1 DEAF COc1cc2c3c(c1)O[C@](C)(c1cn4cccnc4n1)[C@@H](C2)C3=O 587437068 WJRWBWDVPGYIQB-SGTLLEGYSA-N 321.336 2.401 0 1 DEAF CN[C@H](c1cccnc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587226494 QSNHNVDDVRNFOT-MRXNPFEDSA-N 307.357 2.151 0 1 DEAF O=C1CSC[C@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)N1 587043748 MHFKWAJCSUPQJE-SECBINFHSA-N 317.292 2.366 0 1 DEAF Nc1nnc(CS(=O)(=O)c2c[nH]cc2-c2ccccc2)s1 1772592345 MNZXBINIMOVEBK-UHFFFAOYSA-N 320.399 2.089 0 1 DEAF Nc1ccc(C[C@H](C(=O)O)c2cn(Cc3ccccc3)cn2)cn1 13529918 JEQHGJNDKUBBFJ-HNNXBMFYSA-N 322.368 2.320 0 1 DEAF COc1ccc(C=O)cc1-c1cc(C(C)=O)c2n(c1=O)CCC2 201485753 NGGRKMATDLPQAJ-UHFFFAOYSA-N 311.337 2.485 0 3 DEAF O=C(Cc1ccc2c(c1)OCCO2)N=c1cc(C2CCC2)[nH][nH]1 1857551931 XXHLOPDGDFXLMI-UHFFFAOYSA-N 313.357 2.052 0 1 DEAF CC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 6005085 SJWJPJNDPKSMRX-PMPSAXMXSA-N 323.396 2.377 0 1 DEAF Cc1cccc(CCNC(=O)c2nc(-c3ccncc3)no2)c1 6841768 ZRZJPJABEDANBT-UHFFFAOYSA-N 308.341 2.413 0 1 DEAF C[C@H](O)[C@@]12CN(C)[C@H]3C[C@@]14C(=Nc1ccccc14)[C@@H]1C[C@H]2[C@H]3CO1 103581905 WWJBPXXKMPCCIZ-WZMHJRJYSA-N 324.424 2.130 0 1 DEAF biogenic,in-vitro CN1[C@H]2CCC[C@H]1CC(NC(=O)c1[nH]nc3ccc(F)cc13)C2 101232458 HUJMQUQZPOIKOQ-STQMWFEESA-N 316.380 2.447 0 1 DEAF CCN(CC)CCn1sc2cc(OC)c(OC)cc2c1=O 29401892 HYPVJXUAAWWMFW-UHFFFAOYSA-N 310.419 2.422 0 1 DEAF CCNC(=O)[C@]1(C)CCCN(C(=O)c2ccc(OC)c(F)c2)C1 61929962 ZSTFDWMRUILWQQ-QGZVFWFLSA-N 322.380 2.213 0 3 DEAF Cc1cc(O)cc2c1[C@]1(OC2=O)O[C@H](C)C(C)(C)[C@H]1C(=O)O 2356792491 JTWVZPQWDQTAQQ-JVAXNHSRSA-N 306.314 2.170 0 1 DEAF NC(=O)c1cccc2[nH]c([C@]3(N)CCc4ccccc4C3)nc12 40934800 KFCGQVDSANSMGG-SFHVURJKSA-N 306.369 2.005 0 1 DEAF Nc1nc(N2CC[C@@H](N)C2)c2c(n1)C1(CCCCC1)CCC2 48998372 QASWJHPAQLSMRO-GFCCVEGCSA-N 301.438 2.134 0 1 DEAF Oc1nc(O)c2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2n1 587152976 UCJWNARGNAVKLJ-NKWVEPMBSA-N 304.256 2.313 0 1 DEAF C=C(NC(C)=O)c1nc2c(Cl)c(Br)cnc2[nH]1 587203976 SPGKHHJOTCOXJZ-UHFFFAOYSA-N 315.558 2.481 0 1 DEAF O=C(Cc1nc2nc(Cl)c[nH]c-2n1)OCc1ccccc1 587781236 GLOZDRPAFSZERS-UHFFFAOYSA-N 302.721 2.244 0 1 DEAF COc1ccc(OC)c(-c2nc3ccnc(O)c3[nH]2)c1OC 587927396 QFGJRCISKDNHOH-UHFFFAOYSA-N 301.302 2.356 0 1 DEAF Oc1nc(O)c2ccc(-c3ccc(-n4ccnc4)c(F)c3)nc2n1 587368783 WWACACMMDMWJBA-UHFFFAOYSA-N 323.287 2.428 0 1 DEAF COC(=O)[C@H]1CSCC[C@@]12NCCc1cc(C)c(F)cc12 962378646 UCWDRIUURMCTHX-CJNGLKHVSA-N 309.406 2.401 0 1 DEAF CCCCCCCCNC(=O)[C@@H](NC(=O)c1ccco1)[C@@H](C)O 142975138 MHPLLQFKKVJGCB-HIFRSBDPSA-N 324.421 2.236 0 1 DEAF O=C(CCS(=O)(=O)c1cccs1)N1CCCCCC1 213610 LMNMNGNSSJOSBK-UHFFFAOYSA-N 301.433 2.315 0 1 DEAF O=C1N[C@H](c2ccccc2)CN1S(=O)(=O)c1ccccc1 26571868 XZABAYDVSYBCLB-AWEZNQCLSA-N 302.355 2.142 0 1 DEAF Cc1ccc(S(=O)(=O)c2ccccc2CN(C)C)c(N)c1 28569728 GRHZPOKPBBOJOD-UHFFFAOYSA-N 304.415 2.472 0 1 DEAF C/C=C\[C@@H]1C[C@H](C(=O)OCC)N[C@H]1[C@H](CC(C)C)NC(C)=O 28520475 ICKGVSPURGMUFF-MFCKDCMUSA-N 310.438 2.023 0 1 DEAF CC(=O)O[C@]1(C)C[C@H]2OC(=O)C(C)=C2CCC(C)=CC[C@H]1O 2356677313 OVGYDOMDHGXNRX-BFYDXBDKSA-N 308.374 2.431 0 1 DEAF Cc1c([C@H](O)[C@H](C)O)cc2n(c1=O)Cc1cc3ccccc3nc1-2 16251 HKRZUIMRGRZSMM-BBATYDOGSA-N 322.364 2.148 0 1 DEAF biogenic NC(=O)[C@H]1CCCN(c2ncnc3[nH]cc(-c4ccccc4)c23)C1 210751257 SWBMTULEVBPEDZ-ZDUSSCGKSA-N 321.384 2.327 0 1 DEAF O=C1N=NC(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)=N1 618014073 CQFQLYCJMGANSS-UHFFFAOYSA-N 304.266 2.267 0 1 DEAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cccc(O)c2[nH]1 586963013 WIOGCECEGPLDAJ-ZCFIWIBFSA-N 303.347 2.200 0 1 DEAF COC(=O)Nc1ccc(-c2nc3c(Cl)ncnc3[nH]2)cn1 587245582 WQIJSZIXLUNOIZ-UHFFFAOYSA-N 304.697 2.247 0 1 DEAF [O-][n+]1ccccc1SCc1nc2cc3c(cc2[nH]1)OCO3 586968885 KGLIKYKSOQXKEM-UHFFFAOYSA-N 301.327 2.217 0 1 DEAF COC(=O)c1ccc2nc(C[S@](=O)CC3CC3)[nH]c2c1OC 586960173 ULDYMERTBSJUDW-JOCHJYFZSA-N 322.386 2.017 0 1 DEAF Oc1nc2cc3nc(Cc4csc5nccn45)[nH]c3cc2[nH]1 587041464 ZHKHJMWPRCSHJM-UHFFFAOYSA-N 310.342 2.445 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1ccc(C(=O)O)o1)[C@@H](C2)C3=O 587456776 YBPWDFZZBMWLHC-BJOHPYRUSA-N 300.266 2.475 0 1 DEAF Oc1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1 587128240 JRNYQGQNTDXFGY-UHFFFAOYSA-N 302.244 2.311 0 1 DEAF Cc1nccc2nc(-c3ccc(NS(C)(=O)=O)cc3)[nH]c12 586950100 ACUUPYLPCNAJTG-UHFFFAOYSA-N 302.359 2.305 0 1 DEAF COc1cc(O)c([C@@H]2COc3cc(O)ccc3C2=O)cc1OC 14758865 ZYXYMRVGBSMJHI-LBPRGKRZSA-N 316.309 2.474 0 1 DEAF biogenic C[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(N)nc3)oc2c1 168136250 ZAUCTQWJCVGYJO-VIFPVBQESA-N 321.340 2.332 0 1 DEAF O=C(O)CS(=O)(=O)c1ccc(NCCc2ccccc2)cc1 3600361 MQLDEGZWADXDRG-UHFFFAOYSA-N 319.382 2.200 0 1 DEAF COc1ccc([C@H]2NN/C(=C3\C=Nc4ccccc43)[C@@H]2O)cc1 103918622 RGEOYWGDDDRYKF-GCWLVPLFSA-N 307.353 2.332 0 3 DEAF C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(O)cc1 100081624 RMWUQCYBKQXWFK-SNVBAGLBSA-N 309.325 2.300 0 1 DEAF Nc1ccc2nc3n(c(=O)c2c1)C[C@H]1Cc2ccccc2N[C@H]31 28395497 IHNPFDRJOWWROJ-BZNIZROVSA-N 304.353 2.318 0 1 DEAF Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(O)C1 28818492 LOFIKFNSIYDUDB-UHFFFAOYSA-N 302.422 2.224 0 1 DEAF CC(=O)Nc1ccc(N2CCN(c3cnccc3C)C2=O)cn1 148355602 MVWNGOVAJMONFD-UHFFFAOYSA-N 311.345 2.190 0 1 DEAF COc1ccc(N)c(C2=NN(C(=O)Cc3ccccc3)CC2)c1 96907952 UDMXXIAQJBIXEU-UHFFFAOYSA-N 309.369 2.457 0 1 DEAF COc1cc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2cn1 586925901 KUVBXEGPDOYPSB-UHFFFAOYSA-N 303.343 2.037 0 1 DEAF CC1=C(c2ccc3nc(C4CC5(COC5)C4)[nH]c3c2)NNC(=O)C1 586916219 WXHLLJGEXIUIJP-UHFFFAOYSA-N 324.384 2.212 0 1 DEAF CN1C(=O)C[C@H]2CN[C@@H](c3cccc4nonc34)c3cccc1c32 963033715 UJHYPWGDVOVXOZ-DYZYQPBXSA-N 320.352 2.366 0 1 DEAF Cc1[nH]nc2c1[C@@H](c1ccc(F)cc1)c1c(O)nc(O)nc1O2 1772581770 NFNPCWXLKXEMGE-SNVBAGLBSA-N 314.276 2.344 0 1 DEAF CC1(C(=O)N2CCc3c([nH]c4cccc5c(=O)[nH]nc3c45)C2)CC1 150096554 VBERQHBAANPUAP-UHFFFAOYSA-N 322.368 2.089 0 1 DEAF COc1ccc(NC(=O)NCc2ccc(C(=O)NO)cc2)cc1 206136294 ZXGFCHWWLPADDY-UHFFFAOYSA-N 315.329 2.136 0 1 DEAF CNCc1ccc(-c2nc3c(C(N)=O)cc(F)cc3[nH]2)s1 1857652641 NBVFKEHFDGGDFT-UHFFFAOYSA-N 304.350 2.249 0 1 DEAF NC(=O)c1sc(N2CCOCC2)cc1OCc1ccccc1 1857760567 ADKPGMWOZURHAL-UHFFFAOYSA-N 318.398 2.263 0 1 DEAF COC(=O)[C@H](C)Sc1nc2c3ccccc3nc-2c(O)n1C 100644626 AHUSGBFDDSCOSJ-QMMMGPOBSA-N 317.370 2.432 0 1 DEAF Cc1cc(Br)c(N)c(C)c1O[C@@H](C)C1=NCCN1 27714463 ODFXREFMOBKMNF-VIFPVBQESA-N 312.211 2.417 0 1 DEAF Cc1ccc(C)n1Nc1ccc(N2[C@H](C)COC[C@H]2C)nn1 26019358 MSNFFWKEKVQREE-ZIAGYGMSSA-N 301.394 2.384 0 1 DEAF COc1ccc(-c2ccc(N3C[C@@H]4CN(C)C[C@@H]4C3)nn2)cc1 40977534 JCUKEQPYBPPUKU-GASCZTMLSA-N 310.401 2.150 0 1 DEAF O=C(Cn1cccc(NCc2ccccc2)c1=O)N1CCCC1 43065419 DLXQQSBBJBMYLG-UHFFFAOYSA-N 311.385 2.083 0 1 DEAF COc1ccc2c(c1)CN1CN(C3CCCC3)S(=O)(=O)C[C@H]21 96020160 IVFFBPOZQWTPAX-MRXNPFEDSA-N 322.430 2.097 0 3 DEAF COc1ccc2c(c1)C(OC(C)C)=C(C(=O)NC(C)C)[S@]2=O 253644126 GIKVVIQWRAECBY-QFIPXVFZSA-N 323.414 2.435 0 1 DEAF O=C(NCCOCc1ccccc1)n1c(=O)oc2ccccc21 653796416 NPLQOXCJUHCDDJ-UHFFFAOYSA-N 312.325 2.369 0 1 DEAF COc1cccc(CCc2nc3c(O)nc(S)nc3[nH]2)c1 587930759 KFNXDEJXOPHMOW-UHFFFAOYSA-N 302.359 2.141 0 1 DEAF C[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603573 NTTISADVSNCYPW-LRDDRELGSA-N 300.266 2.197 0 1 DEAF CCOC(=O)Cc1ccc2nc(C[S@](=O)CC3CC3)[nH]c2c1 586957968 BKYXHBSGLKYDKJ-JOCHJYFZSA-N 320.414 2.327 0 1 DEAF COc1cc2c3c(c1)O[C@@](C)(Cc1nc(C)no1)[C@@H](C2)C3=O 587438037 LLEKJDQDTCZIHV-ZBEGNZNMSA-N 300.314 2.135 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1c(O)cc(O)cc1O)[C@@H](C2)C3=O 587451148 PDVUTJRCPZMFTL-BTDLBPIBSA-N 314.293 2.301 0 1 DEAF Cc1ccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C)cc1 1772642137 UKZRYLBXHRVPDV-UHFFFAOYSA-N 304.371 2.473 0 1 DEAF Cc1nc(C)c(C(=O)Oc2ccc(CO[N+](=O)[O-])cc2)nc1C 1857744828 KWXRABQKHRLGBZ-UHFFFAOYSA-N 317.301 2.329 0 1 DEAF CCN(CC)CCCCNC(=O)c1ccccc1OC(C)=O 4215615 OXCRVQDEVWYAJE-UHFFFAOYSA-N 306.406 2.464 0 1 DEAF in-man COC(=O)[C@@H]1[C@@H](c2ccc(NC(C)=O)cc2)C[C@@H]2CC[C@@H]1N2C 100739515 VZDGLCMFFRBUGI-VVLHAWIVSA-N 316.401 2.384 0 1 DEAF O=C1c2cc(O)cc(Br)c2OC[C@@H]1n1ccnc1 27406875 ZKQLEOHBYWSTTC-JTQLQIEISA-N 309.119 2.168 0 1 DEAF CCOC(=O)[C@]1(C)CCCN(C(=O)COc2ccccc2)C1 61905542 PIHRDVXYRPHEPQ-QGZVFWFLSA-N 305.374 2.257 0 3 DEAF COc1c(C)c2c(c(O)c1C=C[C@@]1(C)CCC(=O)O1)C(=O)OC2 2356625762 YRCZYVVTZJUYBJ-KRWDZBQOSA-N 318.325 2.489 0 1 DEAF CC[C@@H]1NC(=O)c2cccnc2-n2c1nc1ccc(C)cc1c2=O 61921404 NYMMNMQMPHROCW-ZDUSSCGKSA-N 320.352 2.284 0 3 DEAF COc1cc(O)c(-c2coc3cc(O)cc(O)c3c2=O)cc1O 49033302 HSMWTKNHVZRTCO-UHFFFAOYSA-N 316.265 2.291 0 1 DEAF CC(C)(C)NC(=O)[C@@]1(C)OC(=O)[C@@H](CCc2ccccc2)C1=O 49850673 OXACOBDNJNUVCG-UGSOOPFHSA-N 317.385 2.035 0 1 DEAF O=C(N[C@H]1CC[C@H](O)CC1)c1cccc(N2CCCCC2)n1 299866155 ONKHZTBHEBDAKV-HDJSIYSDSA-N 303.406 2.105 0 1 DEAF NC(=O)c1ccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2c1 587117325 BRVJZCKPORZPRT-UHFFFAOYSA-N 323.278 2.120 0 1 DEAF C[C@@]1(c2nc3ccnc(N)c3[nH]2)C=C(c2ccccc2F)NO1 587156065 LLKZNIRMAHLUFS-INIZCTEOSA-N 311.320 2.470 0 1 DEAF CCCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)cc1 169317321 WNRHOEKBKOZPEW-AWEZNQCLSA-N 323.437 2.346 0 1 DEAF COc1cc2c(cc1OC)[C@@H]1[C@H](CC=C3CCN(C)[C@@H]31)OC2=O 169422346 WXZAKVLYZHWSNF-XKQJLSEDSA-N 315.369 2.361 0 1 DEAF CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccn1 169689971 MKGDTZLLSORCPO-HZPDHXFCSA-N 308.337 2.252 0 1 DEAF CCCn1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1ccccc1 169706941 QEDWRLOCQBMQMV-CYBMUJFWSA-N 312.373 2.035 0 1 DEAF CCCn1cc(Cl)c(C(=O)N2C[C@H]3C[C@@H](OC)C[C@H]3C2)n1 1857575335 MIMKKRZPLUPFDY-ZSBIGDGJSA-N 311.813 2.444 0 1 DEAF CN(C)c1ncc2c(=O)n(C3CC(C)(C)NC(C)(C)C3)cc-2[nH]1 1857603228 UFOQOYXSJGRNLK-UHFFFAOYSA-N 317.437 2.224 0 1 DEAF CCN(c1cccc(C)c1)S(=O)(=O)c1csc(C(N)=O)c1 6859500 BDTZFFRFJCMJLF-UHFFFAOYSA-N 324.427 2.371 0 3 DEAF CCNC(=O)[C@]1(C)CCCN(CC(=O)c2ccccc2OC)C1 61906745 JOFUBTUCSAYTFO-GOSISDBHSA-N 318.417 2.116 0 3 DEAF CN(C)CCNCC(=O)[C@@](O)(c1ccccc1)C1CCCCC1 22940511 XCNFLIZTJRYONA-LJQANCHMSA-N 318.461 2.175 0 1 DEAF O=C(Nc1cncs1)c1nc(-c2cccs2)nc(O)c1O 28820272 OTLPBCBZEHGDOB-UHFFFAOYSA-N 320.355 2.325 0 1 DEAF C[C@]12CC[C@@]3(O)[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1[C@@H](O)CC2=O 2356700774 YVGXBEOWQKYMHO-HGUXBUMGSA-N 320.429 2.253 0 1 DEAF CCCN1CCC[C@@H]1c1nc(C2=CN[C](N(C)C)C=C2)no1 2356840838 OKQSILKIDJHNHY-CYBMUJFWSA-N 302.402 2.168 0 1 DEAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cccc(Cl)c2[nH]1 587205089 XAFVVBISTGZTQL-NSHDSACASA-N 322.796 2.295 0 1 DEAF Cc1ccc(C)c2[nH]c(CS(=O)(=O)Cc3ccnn3C)nc12 586923288 IVMFJJLCLOPWRF-UHFFFAOYSA-N 318.402 2.028 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(C)(C)CS(=O)(=O)C1)O2 587409974 KCSWEHJKRBTBED-INIZCTEOSA-N 323.414 2.126 0 1 DEAF CN(C)C(=O)c1ccc2nc(-c3c(N)cccc3C(=O)O)[nH]c2c1 587248093 CPJSXBSRQYPNRC-UHFFFAOYSA-N 324.340 2.212 0 1 DEAF Cc1ccc2nc(CO[C@@H]3CN(C(=O)C4CC4)C[C@H]3F)[nH]c2c1 2356299916 QIYZLFYYEALMOJ-IUODEOHRSA-N 317.364 2.347 0 1 DEAF Cc1ccc2nc3n(c2c1)[C@H](CNC(=O)c1ccncc1)COC3 2356302354 SMOMMRQFWDVFJB-CQSZACIVSA-N 322.368 2.241 0 1 DEAF CCOC(=O)[C@]1([C@H](NC(=O)OC)c2ccccc2)CCCC1=O 7992479 CAZFEKLDBIFYMD-RHSMWYFYSA-N 319.357 2.386 0 1 DEAF COc1ccc(OC)c(NC(=O)NC2C[C@H]3CC[C@H](C2)N3C)c1 100807559 UNKGAMBQFDJHTN-CHWSQXEVSA-N 319.405 2.451 0 1 DEAF CC(=O)NC[C@H]1CN(c2ccn(-c3ccc(F)cc3)c2)C(=O)O1 29322810 LOYZCAHFCSOARJ-HNNXBMFYSA-N 317.320 2.078 0 1 DEAF COc1cccc(-c2cn([C@@H]3CCNC3)c3ncnc(N)c23)c1 27985494 YZMSNPZCAJEYHF-GFCCVEGCSA-N 309.373 2.224 0 1 DEAF O=c1c2c(oc3cc(O)cc(O)c13)-c1c(O)ccc(O)c1CO2 2356751318 RTBVFFUHPJTFCT-UHFFFAOYSA-N 314.249 2.175 0 1 DEAF COc1ccc(C=CC(=O)[N+](=O)[C@@H]2CCN3CCC[C@H]23)cc1 2356751119 TTYICXLLAHLEJL-HZPDHXFCSA-N 301.366 2.251 0 1 DEAF O=C1N(c2ccccc2)C[C@@H]2CN(Cc3nccs3)CCN12 2356756298 PGBCZAZVVFDFGD-AWEZNQCLSA-N 314.414 2.270 0 1 DEAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)Cc1ccccc1 2356859786 TYMYMRMOJGZUPG-IKGGRYGDSA-N 322.474 2.226 0 1 DEAF CN1CC[C@H]2CCC[C@@H](NS(=O)(=O)c3ccccc3)[C@H]2C1 95851353 ZMPRHSBZVUVCRF-VNQPRFMTSA-N 308.447 2.085 0 1 DEAF CC(=O)O[C@@H]1C[C@H]2C3=CCCN4CCC[C@@H]1[C@@]34C[C@H](C)[C@@H]2O 238748681 FBOOYHYGRUSDRY-LFVWGHTQSA-N 305.418 2.120 0 1 DEAF Cn1ccnc1C(=O)N1CCO[C@H](Cc2ccccc2Cl)C1 299850779 OEDZTERAOCGVOZ-CYBMUJFWSA-N 319.792 2.157 0 1 DEAF COc1ccc2c3c1CN(S(C)(=O)=O)CC3=CC(C)(C)CO2 299864782 MUKSNFCHFGXWBH-UHFFFAOYSA-N 323.414 2.272 0 1 DEAF Cc1cccc(CSc2nc3c(O)nc(N)nc3[nH]2)c1F 653909255 NPGXYXUZLBICOF-UHFFFAOYSA-N 305.338 2.381 0 1 DEAF COc1cc2c3c(c1)O[C@](CO)(c1ccc(F)cc1)[C@@H](C2)C3=O 587429117 SPAKMAUIENCFPL-KBXCAEBGSA-N 314.312 2.470 0 1 DEAF COc1cc(-c2nc3c(O)nc(S)nc3[nH]2)cc(Cl)c1O 587045903 JHCKFQIFTAEKLR-UHFFFAOYSA-N 324.749 2.382 0 1 DEAF O=C1NC(=O)[C@H](COCc2ccccc2)C2=C1SCCC2 5537242 SNVHGZHXWUFBIB-CYBMUJFWSA-N 303.383 2.257 0 1 DEAF Cn1cc(C(=O)Cc2ccccc2)cc1C=C(C(=O)O)C(=O)O 13559550 JNHCESHFDOEHCT-UHFFFAOYSA-N 313.309 2.003 0 1 DEAF COC(=O)CNC(=O)/C=C/C1=C(Cl)c2ccccc2CC1 1857567241 DVVQUEJTAZNRAO-CMDGGOBGSA-N 305.761 2.428 0 1 DEAF O=C(N=c1[nH][nH]c2ncc(-c3cncnc3)cc12)C1CCCCC1 1857639529 RJPUDBUEIKLQCU-UHFFFAOYSA-N 322.372 2.356 0 1 DEAF CCN1CCN(CC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1 1857656165 CPLRYHNVPKEJRJ-HDMKZQKVSA-N 308.466 2.382 0 1 DEAF COC(=O)C(=O)c1c(O)c(O)nc2cc(Cl)cc(Cl)c12 27555988 BZJQLAAZPJYRSJ-UHFFFAOYSA-N 316.096 2.309 0 1 DEAF O[C@]1(Cc2ccc3c(c2)OCO3)c2ccccc2C2=NCCCN21 26188504 IHRCFDLMBRENDI-LJQANCHMSA-N 322.364 2.269 0 1 DEAF Cc1nc2ncnn2c2c1CCN2[C@H](C)COc1ccccc1 28018101 ZOPDZFDHCTUFJN-GFCCVEGCSA-N 309.373 2.263 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)C=C1C 2356627512 LCWPLRGURNGJEW-CSOUEMRRSA-N 308.374 2.143 0 1 DEAF O=S(=O)(c1ccc(F)cc1)N1CCC[C@H](Cn2ccnc2)C1 653859562 FYBWFMYYTNFROS-CYBMUJFWSA-N 323.393 2.123 0 1 DEAF O=C(O)c1cn(Cc2ccc(-c3cccnc3)cc2)cc(O)c1=O 653882306 KTHYNYPGJYPYGL-UHFFFAOYSA-N 322.320 2.362 0 1 DEAF COC(=O)c1cc2nc(-c3ccc(F)c(OC)c3N)[nH]c2cn1 587133596 VJOOYWYLJNNNCC-UHFFFAOYSA-N 316.292 2.141 0 1 DEAF O[C@H]1C[C@H](c2nc3c(S)nc(S)nc3[nH]2)c2ccccc21 586904267 SHHCGOCIJXXQGY-IUCAKERBSA-N 316.411 2.499 0 1 DEAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cnnc(O)c2[nH]1 587113118 KEOONQWISXAVQA-VIFPVBQESA-N 323.278 2.320 0 1 DEAF Cc1c(O)ccc2c1[C@@H](CC(=O)C(C)(C)C)N[C@H](C(=O)O)C2 963490512 KIZFIAGLEUNEEG-NEPJUHHUSA-N 305.374 2.346 0 1 DEAF CC[C@]1(c2ccc(C(=O)OC)cc2)c2c(cnn2C)CCN1C 963956358 XEYMOEMOYNVYRK-SFHVURJKSA-N 313.401 2.348 0 1 DEAF COc1ccc(OC)c(NCc2coc3nc(N)nc(N)c23)c1 5853708 PKKNZBRQGXNJCE-UHFFFAOYSA-N 315.333 2.017 0 1 DEAF Cc1ccc(OCc2cc(C(=O)NCc3ccccn3)no2)cn1 11936916 ORGNRIGLVRTJRE-UHFFFAOYSA-N 324.340 2.282 0 1 DEAF C[C@@H]1C[C@@](O)(CC(=O)O)c2c(ccc(F)c2Br)O1 13456223 AMORGBZMDIASPV-SREIQFSDSA-N 319.126 2.422 0 1 DEAF OCc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1 13737672 KHEDDQOJHSWVHB-UHFFFAOYSA-N 309.325 2.463 0 1 DEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCCCc1ccncc1)[C@@H]1C[C@H]31 13889711 PCPOUHKDNCIEQO-RFSXOUPVSA-N 322.408 2.457 0 1 DEAF CN=c1nc([C@](C)(O)c2ccc(OC)cc2)c2ccccc2[nH]1 1911583051 SHPOBCIUUWZMTD-GOSISDBHSA-N 309.369 2.358 0 1 DEAF CCOC(=O)Nc1cc2nc(N)c(-c3ccccc3)nc2c(N)n1 26824674 YQRJAWORVFZVKQ-UHFFFAOYSA-N 324.344 2.425 0 1 DEAF COc1ccc2c3c(c(=O)oc2c1)CN(C[C@@H](C)N(C)C)CC3 27741397 YIMVITZGVFEHIP-GFCCVEGCSA-N 316.401 2.110 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N1Cc2ccccc2[C@@H]1C(=O)O 29562345 AGUASHNUCSCZGU-NOZJJQNGSA-N 307.371 2.070 0 1 DEAF O=C(O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)NCCCCc1ccccc1 28863884 ZHAVTJBCKFQSNU-XUWVNRHRSA-N 317.385 2.004 0 1 DEAF C[C@]12CC[C@H]3[C@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(N)=O 40676745 BLXUFWFNFRBFNQ-HYMWGPJDSA-N 316.445 2.385 0 1 DEAF C/C=C(\C)[C@H](O)[C@H](C)/C=C\[C@H](O)[C@H](C)c1cc(O)cc(=O)o1 257413646 FDSYJSBLPXPUKP-BCKSJZGXSA-N 308.374 2.329 0 1 DEAF endogenous,in-man O=C1C[C@]2(CCN(C(=O)c3ccccn3)C2)Nc2ccccc2N1 299850187 BCHSMSBLOVNPEP-SFHVURJKSA-N 322.368 2.121 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](CC1OCCO1)(C1CC1)O2 587407751 DYHBOCOJVXVBRC-KRWDZBQOSA-N 303.358 2.454 0 1 DEAF COC(=O)[C@@H]1[C@H](C)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440772 AXPWWYIJIHHFBB-DSVWHKOCSA-N 316.353 2.401 0 1 DEAF CS(=O)(=O)c1cccc(-c2nc3cc4c(cc3[nH]2)OCO4)c1 586927175 VCYKWULTMVECAS-UHFFFAOYSA-N 316.338 2.362 0 1 DEAF CCS(=O)(=O)c1ccccc1-c1nc2c(Cl)ncnc2[nH]1 586921539 BUWWYRLETCPXGR-UHFFFAOYSA-N 322.777 2.467 0 1 DEAF Nc1cc(F)c(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1N 587137350 WCEPKKGOQLFHHK-UHFFFAOYSA-N 311.320 2.418 0 1 DEAF Cn1cc(C2=NC[C@@]3(CN4CCC3CC4)O2)c2cc(O)ccc21 13451802 AMBLMDDGYKDABV-SFHVURJKSA-N 311.385 2.125 0 1 DEAF COc1cccc(C[C@H](c2ccccc2)N(CCO)CCO)c1 39233825 RNVHGLPRCVJZRG-LJQANCHMSA-N 315.413 2.266 0 1 DEAF CCc1nc2ccccc2c(NC(=O)CNC(C)(C)CO)c1C 4018903 DKJCQAFQDFNVMH-UHFFFAOYSA-N 315.417 2.405 0 1 DEAF Cc1c(Cl)cccc1NS(=O)(=O)c1coc(C(N)=O)c1 4176285 CUIMYXPZSQZRKW-UHFFFAOYSA-N 314.750 2.141 0 1 DEAF CC(=O)NCn1cc(-c2ccc(-c3ccncc3)cc2)c(=O)o1 28524095 GJXCMZGMVBHCER-UHFFFAOYSA-N 309.325 2.264 0 1 DEAF O=c1n(Cc2ccccc2F)nnn1-c1ccc(Cl)cc1 28647585 WLJWXAKAHFJMRL-UHFFFAOYSA-N 304.712 2.270 0 1 DEAF CCOC(=O)c1c(C)nc(NCCCO)nc1-c1ccccc1 71295085 WVZXENGHFXAKHT-UHFFFAOYSA-N 315.373 2.423 0 1 DEAF CO[C@@H]1C=C[C@](C)(O)C=CC(=O)O[C@H](C)[C@H](C)CCC=C1CO 2356604797 GWVYOWBVTVOJQJ-SZXPJGKVSA-N 324.417 2.145 0 1 DEAF CCOc1ccc2c(C)c(N3CCN(C)CC3)c(=O)oc2c1 45387908 AZSQCMKPANDUGH-UHFFFAOYSA-N 302.374 2.252 0 1 DEAF CC1=C[C@@H]2N=c3c(n(CCN(C)C)c4ccccc34)=N[C@@H]2C=C1C 135977557 BTHRYMDZIKMPLW-DLBZAZTESA-N 320.440 2.099 0 1 DEAF investigational Cc1cccc(-c2ccc3nc(C(=O)NCC(=O)O)cn3c2)c1 40791376 GAHQPSPDKKVJGX-UHFFFAOYSA-N 309.325 2.124 0 1 DEAF CO[C@H]1C=CC2=CCN3CCc4cc5c(cc4[C@]23C1)OCCO5 238738939 KPFYWAWKFAGWJV-KXBFYZLASA-N 311.381 2.426 0 1 DEAF COC(=O)[C@H]1COC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587530202 BKJDJXWIZVQXSU-RDTXWAMCSA-N 316.353 2.089 0 1 DEAF CCCn1c(=O)n(C)c(=O)c2[nH]c(/C=C/c3ccccc3)nc21 13821391 TXBRJOPKJKBZSE-MDZDMXLPSA-N 310.357 2.004 0 1 DEAF OC[C@H]1CC[C@H](n2cnc3c(NC4CCCC4)ccnc32)O1 27318012 GPJWNZKHYBTVFX-TZMCWYRMSA-N 302.378 2.456 0 1 DEAF O=S(=O)(NCCCc1c[nH]cn1)c1ccc2ccccc2c1 29544247 IFLKJXODCJWDBQ-UHFFFAOYSA-N 315.398 2.474 0 1 DEAF COc1cc2c(c(O)c1OC)C(=O)[C@H](O)[C@H](c1ccccc1)O2 2356479702 AIGSRZAEUVTPPQ-HOTGVXAUSA-N 316.309 2.087 0 1 DEAF CC(=O)N1CC[C@H](CC(=O)O)[C@@H](Cc2nc3ccccc3[nH]2)C1 2356741551 YKMNBFRPYZMLGB-OLZOCXBDSA-N 315.373 2.065 0 1 DEAF Cc1cc(O)cc2c1[C@]1(OC2=O)O[C@@H](C)C(C)(C)[C@H]1C(=O)O 2356792489 JTWVZPQWDQTAQQ-FUEZOXIYSA-N 306.314 2.170 0 1 DEAF CCOCCC(=O)[C@]1(C)[C@@H]2C(=C[C@H](C)C[C@H]2O)C=C[C@]1(C)O 2356800255 PWHWKCZDBLCZDK-QCGAJHQOSA-N 308.418 2.253 0 1 DEAF Cc1cc(Nc2ccc(Cl)cc2)n2nc(CCN)nc2n1 73312185 DJZKXWXRZXYPFU-UHFFFAOYSA-N 302.769 2.331 0 1 DEAF C[C@]1(C(=O)NCc2ccccc2)CCC(=O)N1CC(F)(F)F 72138114 KJLKIXBVDMLYJG-CQSZACIVSA-N 314.307 2.246 0 3 DEAF O=C1OC[C@H](Cc2cccc(O)c2)[C@H]1Cc1cc(O)ccc1O 95620818 ZMNWDZAVQFERIQ-XJKSGUPXSA-N 314.337 2.378 0 1 DEAF endogenous,in-man CCn1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)CC2 96169943 USMXSRUHBDFPEM-QGZVFWFLSA-N 324.428 2.149 0 1 DEAF COC(=O)Cc1ccccc1-c1nc2c(Cl)ncnc2[nH]1 587782994 BSMFFALDSUOCEN-UHFFFAOYSA-N 302.721 2.389 0 1 DEAF COc1cncc(N)c1-c1nc2cc3c(cc2[nH]1)CCC(=O)N3 587254063 KQNYTQYDBALAKU-UHFFFAOYSA-N 309.329 2.100 0 1 DEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(F)c(F)c2[nH]1 587256673 MFBZMNYUMCAOGD-SECBINFHSA-N 311.332 2.443 0 1 DEAF COC(=O)CCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13725569 DHHNFBRHDIGAHC-UHFFFAOYSA-N 315.329 2.127 0 1 DEAF O[C@@H]1C[C@H](c2ccccc2)[C@H](NCc2ccc(F)cc2)[C@H]1O 2356286686 LXASOHILAFZWTK-BDXSIMOUSA-N 301.361 2.193 0 1 DEAF COc1ccc([S@](=O)Cc2ccc(C(=O)NC3CC3)o2)cc1 6895615 HJYULPNFCSBGFI-QFIPXVFZSA-N 319.382 2.488 0 3 DEAF COC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NCCCc1ccccc1 66100587 JPZIIDWLXKLHRX-VVLHAWIVSA-N 313.397 2.347 0 1 DEAF CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccccc1OC 40979462 NTKCCYPDVMIZQP-AEFFLSMTSA-N 300.402 2.453 0 1 DEAF CC1(C)N=C(N)N=C(N)N1Cc1ccc(Cl)c(Cl)c1 45316612 IEHLTGHSXFBBAA-UHFFFAOYSA-N 300.193 2.175 0 1 DEAF COc1cc(C(=O)c2cnc(N)nc2N)c(C(C)C)cc1OC 40951355 PUNZBSLUOYSTIG-UHFFFAOYSA-N 316.361 2.013 0 1 DEAF COC(=O)/C(C)=C/COc1cc(O)c(C(=O)C(C)C)c(O)c1 238784417 ALHUIQBXXMKVQT-BJMVGYQFSA-N 308.330 2.435 0 1 DEAF CNc1cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)nc(C)n1 95557701 BMRLEHIKKZUCGW-UHFFFAOYSA-N 321.348 2.003 0 1 DEAF Oc1nc(S)nc2[nH]c([C@H]3Cc4cc(F)ccc4O3)nc12 587174974 UVFORDKVUYCIOY-MRVPVSSYSA-N 304.306 2.163 0 1 DEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(N)=O)N1 587749636 PUJJCFGQESDFBJ-WPPNPWJKSA-N 315.186 2.213 0 1 DEAF CC(C)(CC(=O)O)Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587955448 JWDKYKKEDYKFQS-UHFFFAOYSA-N 301.346 2.491 0 1 DEAF NC(=O)Nc1cccc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1 587242602 VOJHPLVQIZTIOQ-CYBMUJFWSA-N 310.317 2.444 0 1 DEAF COc1cccc([C@@H](C)Cc2nc3c(O)nc(O)nc3[nH]2)c1 587930984 LGLDNUIJZMXPMC-QMMMGPOBSA-N 300.318 2.119 0 1 DEAF CCCc1c(O)ccc2c1O[C@@H](c1cn(COC)nn1)CC2=O 587475923 NPWWCRRFSZNHMY-OAHLLOKOSA-N 317.345 2.247 0 1 DEAF CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(CO)c1 5886083 GEUJHHSKCBUVKF-UHFFFAOYSA-N 314.385 2.035 0 1 DEAF O=C(Nc1csc(-c2cccs2)n1)NN1CCOCC1 12354789 VKBLOVRWILQOGP-UHFFFAOYSA-N 310.404 2.240 0 1 DEAF O=C1c2ccccc2C(=S)N1[C@@H]1CCC(=S)NC1=S 13529766 HPZIYTPFXVRSEL-SECBINFHSA-N 306.437 2.225 0 1 DEAF C/C=C1/C[C@@H]2[C@@H](OCC)Nc3cc(O)c(OC)cc3C(=O)N2C1 14767966 AMIWECFVSMGDJK-FKGGGQSJSA-N 318.373 2.350 0 1 DEAF CC[C@@]12CCc3[nH]c4ccccc4c3CCN(C[C@@H](O)[C@H]1O)C2 206230426 ZSUCJMHAYACYKO-QRVBRYPASA-N 314.429 2.090 0 1 DEAF CC(=O)OCCC[C@H](C)C1=C[C@@H]2[C@H](C[C@@]1(C)O)OC(=O)[C@H]2C 2356392940 URCJMQGGAZJGGL-SXCOJBNFSA-N 310.390 2.225 0 1 DEAF COc1cc(O)ccc1[C@@H]1COc2c(ccc(O)c2OC)[C@H]1O 2356400317 WSIBKUAYDXNENO-SWLSCSKDSA-N 318.325 2.325 0 1 DEAF C[C@H]1CCCC[C@@H]1NC(=O)c1cc2c(s1)CS(=O)(=O)C2 4437759 SEDQBKNTBHZJJA-ONGXEEELSA-N 313.444 2.485 0 3 DEAF CC(=O)CCC1=C[C@H](OC(C)=O)[C@@H]2[C@H](C[C@@H]1C)OC(=O)[C@@H]2C 2356691250 CGXAJDKDJKEEOJ-MKBGHXCMSA-N 308.374 2.431 0 1 DEAF O=C(NCCCCc1ccccc1)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28863882 ZHAVTJBCKFQSNU-FZKCQIBNSA-N 317.385 2.004 0 1 DEAF CN1C[C@H]2CN(C(=N)c3nc4cc(Cl)ccc4[nH]3)C[C@H]2C1 73222210 YAAPBFJZQNGOFY-AOOOYVTPSA-N 303.797 2.035 0 1 DEAF COc1cc2c(c(O)c1OC)[C@@]13CC[C@H](OC)C[C@@H]1N(CC3)C2 6017678 XQFCONVZHYBBOH-XAYKYTGQSA-N 319.401 2.434 0 1 DEAF biogenic CCCOc1ccccc1-c1ncc(C(=O)OCC)c(=O)[nH]1 39243746 IVBFHLYXRBKTMG-UHFFFAOYSA-N 302.330 2.402 0 1 DEAF CCCCNC(=O)c1cnc(NCCOC)nc1-c1ccco1 82142052 RSDRQRYUWFGMOZ-UHFFFAOYSA-N 318.377 2.325 0 1 DEAF COc1cc(O)ccc1CCNC(=O)/C=C/c1ccc(O)cc1 137060821 FADKCPNHKVEUDT-RUDMXATFSA-N 313.353 2.479 0 1 DEAF O=c1nc(Oc2cnn(Cc3ccccc3)c2)[nH]c2ncccc12 221167648 WUATWIOJLCSPRQ-UHFFFAOYSA-N 319.324 2.355 0 1 DEAF COc1c(O)cc2oc3c(c(=O)c2c1C(=O)O)COC(C)=C3 147369786 ZUGRMYDIGDDWDI-UHFFFAOYSA-N 304.254 2.096 0 1 DEAF O=C1CS[C@H](c2ccc(O)cc2)N1CCN1CCCCC1 96928641 YJWLLMVETFPTCF-MRXNPFEDSA-N 306.431 2.452 0 1 DEAF COc1ncc(F)cc1-c1nc2cc(S(C)(=O)=O)ccc2[nH]1 587176063 LCSRHQYOLVHLOE-UHFFFAOYSA-N 321.333 2.176 0 1 DEAF Oc1nc(O)c2ccc(-c3ccc(-n4ccnc4)cc3)nc2n1 587557006 DWDMHLXJSNIQIS-UHFFFAOYSA-N 305.297 2.289 0 1 DEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(F)cc(Br)c2[nH]1 587234410 FVEHIQIROWRNLD-BQBZGAKWSA-N 312.142 2.314 0 1 DEAF O=C1CC[C@@H]2CN(CC3CC3)CC[C@@]23c2cccc(O)c2O[C@@H]13 13738593 XPJMFYKZWMSEIT-VMDGZTHMSA-N 313.397 2.486 0 1 DEAF CC(=O)c1ccc(S(=O)(=O)n2cnc3ccccc32)cc1 1857600502 FPLQMMPXMMHXOX-UHFFFAOYSA-N 300.339 2.476 0 1 DEAF Cc1cc(NC(=O)CCCC(=O)NCc2cccs2)no1 4388508 KOWZUUSYBCLNIB-UHFFFAOYSA-N 307.375 2.470 0 3 DEAF CCCn1c(=O)c2[nH]c(CC3CCCC3)nc2n(CCC)c1=O 27705139 DKVOJBRYXQQFNB-UHFFFAOYSA-N 318.421 2.439 0 1 DEAF c1ccc(OC[C@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1 27858693 IAMSHZCIGNPBQZ-IRXDYDNUSA-N 324.428 2.456 0 1 DEAF CN=c1nc([C@@](C)(O)c2ccc(OC)cc2)c2ccccc2[nH]1 1911583054 SHPOBCIUUWZMTD-SFHVURJKSA-N 309.369 2.358 0 1 DEAF CC1(C)C(=O)N[C@H](c2ccc(NC(=O)CN)cc2)c2ccccc21 33823798 VRYVDCLHZOXSKE-QGZVFWFLSA-N 323.396 2.081 0 1 DEAF O=C(N/C=C\c1ccc(O)cc1)c1cc(=O)c2cccc(O)c2[nH]1 138421811 KWKWBUHGGDKPDV-HJWRWDBZSA-N 322.320 2.340 0 1 DEAF CC(C)(N)CNc1nc(-c2ccnc(N)c2)cc2cnccc12 95561156 WZFQFSZXBRORHS-UHFFFAOYSA-N 308.389 2.423 0 1 DEAF O=C(NCc1nnc2n1CCC2)c1ccc([C@H]2CCCO2)s1 91907892 QOJLSUVFNMAYDN-SNVBAGLBSA-N 318.402 2.067 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C(C)(C)N1CCOCC1)O2 587397897 CITHDTIPJLUCHE-OAHLLOKOSA-N 304.390 2.022 0 1 DEAF COC(=O)c1cc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2cn1 586905790 CEDCFMHPVHFPEL-VGOFMYFVSA-N 321.292 2.413 0 1 DEAF CCN(CC)CCC(=O)n1ncc2ccc(Cl)cc2c1=O 587651861 GICVIYXIESSWMZ-UHFFFAOYSA-N 307.781 2.422 0 1 DEAF OCc1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1 587129345 WUVYRAAJMBLEKQ-UHFFFAOYSA-N 316.271 2.098 0 1 DEAF Cc1cc2[nH]c(CC[C@@H](N)C(=O)OC(C)(C)C)nc2c(C)n1 587257081 YSYXVFOSHLGLLV-LLVKDONJSA-N 304.394 2.176 0 1 DEAF Cc1ccc([C@@]2(CO)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963014899 AXNOQFZVXKCIBM-JLTOFOAXSA-N 322.408 2.284 0 1 DEAF N#Cc1cccc(/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)c1 14178180 GGGMTYBHIUWQAO-RUDMXATFSA-N 312.350 2.102 0 1 DEAF O=C1NS(=O)(=O)C[C@@]12c1ccccc1-c1ccc(Cl)cc12 13446538 BWOUKLZPHYFEMR-HNNXBMFYSA-N 319.769 2.066 0 1 DEAF O=C(O)C(=O)CC(=O)c1cc(O)cc(OCc2ccccc2)c1 13674069 HPSUHBCSILJNCZ-UHFFFAOYSA-N 314.293 2.198 0 1 DEAF CCC[C@@H](C)C[C@H](CNC(=O)[C@H](N)CC(C)C)CC(=O)O 14209767 GBBBNUCUKSFNFV-HZSPNIEDSA-N 300.443 2.393 0 1 DEAF COc1ccc(Cc2nnc(Cn3nnc4ccccc43)o2)cc1 162982341 LAAKNHUNTOXIMB-UHFFFAOYSA-N 321.340 2.462 0 1 DEAF CCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)c(C)c1 169317279 ONJBTINMAGLCRR-CQSZACIVSA-N 323.437 2.264 0 1 DEAF CN(C)C1=N[C@H](c2ccc(OCc3ccccc3)cc2)NC(=N)N1 1857757212 KHWXTSDZYOMSDM-MRXNPFEDSA-N 323.400 2.309 0 1 DEAF O=C(Nc1cnccn1)C1=C(O)CCn2c1nc1ccccc12 52604790 XBRMMTJLZSUHGB-UHFFFAOYSA-N 307.313 2.138 0 1 DEAF COc1cc2c(cc1CO)CC[C@@H]1[C@]2(C)CC[C@@H](O)[C@@]1(C)CO 27101969 OHZUHAHPIDQSNL-MKXGPGLRSA-N 320.429 2.161 0 1 DEAF Fc1ccc2c(c1)nc1n2[C@H](CNC2CCOCC2)COC1 2356517214 BDWXTSKFKBWIKW-CYBMUJFWSA-N 305.353 2.015 0 1 DEAF CC(C)(C)c1cc(C[C@@H]2CNCC[C@H]2CC(=O)NC2CC2)no1 2356809697 ASDNETUSFBGDHQ-QWHCGFSZSA-N 319.449 2.409 0 1 DEAF CCN(CC)C[C@@H](Cn1cncn1)NCc1ccc(Cl)cc1 66098844 LXHMUOLCWYMGON-INIZCTEOSA-N 321.856 2.432 0 1 DEAF CN1C(=N)N[C@@](c2cccc(-c3cncc(F)c3)c2)(C2CC2)C1=O 35929931 SYCWNJCJKWUGNM-GOSISDBHSA-N 324.359 2.489 0 1 DEAF C[C@@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)N=C(N)C[C@H]12 36080162 LLAKESJIQFAQJA-OYRSXOBKSA-N 304.434 2.289 0 1 DEAF CCCCNC(=O)[C@@H](NC(=O)c1csc(CC)n1)C(C)C 82070177 XTGZMPURIMHKQK-ZDUSSCGKSA-N 311.451 2.376 0 1 DEAF CC(C)n1c(=O)c(NCC2CC2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205890 UJYABDMGMZDCPR-CHWSQXEVSA-N 318.421 2.322 0 1 DEAF Nc1nc(NCCNc2ccncn2)cc(-c2ccccc2)n1 96906124 IBBJBYDHIHMCMO-UHFFFAOYSA-N 307.361 2.040 0 1 DEAF CCOc1cc(C=O)c(OCC)n1-c1cc(O)cc(C(=O)O)c1 587926307 MPNNLIXDPKPSCO-UHFFFAOYSA-N 319.313 2.491 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cccc(O)c2[nH]1 587230977 KVKAAEBZDLGPGH-RYUDHWBXSA-N 317.389 2.305 0 1 DEAF CCSc1ncc([C@H]2NCCc3nc4ccccn4c32)cn1 962981264 FTSAYKYUEGMXTM-CQSZACIVSA-N 311.414 2.471 0 1 DEAF Cc1ccc([C@]2(CO)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963014903 AXNOQFZVXKCIBM-XOBRGWDASA-N 322.408 2.284 0 1 DEAF O=C(NC1CCCC1)c1ccc2ccc(N3CCOCC3)n2c1 1772590775 SWUSRYLGFBPWAN-UHFFFAOYSA-N 313.401 2.448 0 1 DEAF O=C(O)[C@@]1(Cc2ccc(O)cc2)C[C@@H]2Cc3ccccc3N2N1 6010216 XSFACNQCHRZSHQ-KBXCAEBGSA-N 310.353 2.098 0 1 DEAF CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)/C=C\c3ccccc3)C[C@@H]1N2 28525983 CCOMGSUMGPUTGC-IPAROKNBSA-N 315.369 2.068 0 1 DEAF CSc1ccccc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 64512207 LRXFHCVDACKJOM-URBCHYCLSA-N 307.371 2.225 0 1 DEAF CCOC(=O)C=Cc1cc(C=CC(=O)OCC)c(N)cc1N 2356679793 HLBSTLBQSYVZSY-UHFFFAOYSA-N 304.346 2.004 0 1 DEAF O=C1Nc2ccccc2[C@@]12CN[C@@H](COCc1ccccc1)C2 95575805 LTDPBQIVQAJXFB-DNVCBOLYSA-N 308.381 2.455 0 1 DEAF CCOc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1 149913366 MOCKQEYORBDWSY-HNNXBMFYSA-N 300.362 2.280 0 1 DEAF O=C1OCc2cc(-c3noc(-c4n[nH]cc4Cl)n3)ccc21 473149985 KWMBYNBBKYQHFX-UHFFFAOYSA-N 302.677 2.451 0 1 DEAF O=C(O)c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O 137837866 MMMLMVHPHLFLQU-UHFFFAOYSA-N 324.292 2.174 0 1 DEAF N=c1[nH]c2nc(C[C@H](N)c3ccccc3Cl)nc-2c(Cl)[nH]1 587058506 WGNTVSPXMHGNGQ-QMMMGPOBSA-N 323.187 2.266 0 1 DEAF Nc1nc(-c2cccc(-c3nc4c(N)ncnc4[nH]3)c2)cs1 587021165 IRMRGIHPDBBQFC-UHFFFAOYSA-N 309.358 2.308 0 1 DEAF c1ccc(CNc2ncc(CN3CC[C@@H]4CC[C@H](C3)N4)cn2)cc1 74497327 OCDWRYFMHKWDNM-ZWKOTPCHSA-N 323.444 2.415 0 1 DEAF NC(=O)c1c(F)ccc(OCCC(=O)Oc2ccccc2)c1F 1772655277 QPVNIQPKSNUQMR-UHFFFAOYSA-N 321.279 2.438 0 1 DEAF Cc1nn([C@H](C)C(=O)NC(C)C)c(=O)c2cc3sccc3n12 5108605 ARIMZRSVMKUARZ-SECBINFHSA-N 318.402 2.105 0 1 DEAF CCc1ccc(-c2cc(C)cc(C(=O)Nc3nnn[nH]3)n2)cc1 29316130 KCXQKWUGBCCNFE-UHFFFAOYSA-N 308.345 2.385 0 1 DEAF CN(C)CCn1c(Cn2nnc3ccccc32)nc2ccccc21 25531 WJMMGKVAOZZIMM-UHFFFAOYSA-N 320.400 2.391 0 1 DEAF CC(C)(C)n1nc2c(c1NC(=O)c1ccco1)C[S@](=O)C2 212338 YGLQZCHTMSYSSC-OAQYLSRUSA-N 307.375 2.246 0 3 DEAF CCN1CC(C)(C)OC(=O)[C@H]1CC(=O)N(C)c1ccccc1 117783304 RXAUAWBFFZEKEY-CQSZACIVSA-N 304.390 2.065 0 1 DEAF COC(=O)c1cccc(Cn2cc(-c3ccc(O)cc3)nn2)c1 64540206 DARDLKHJGYRRGQ-UHFFFAOYSA-N 309.325 2.486 0 1 DEAF CC(=O)N1C[C@@H](F)[C@H](OCc2nc3cc(C)c(C)cc3[nH]2)C1 2356302185 OBNHSNCHFKEWLH-IUODEOHRSA-N 305.353 2.265 0 1 DEAF N=C(N)NC(=O)c1ccc2c(c1)[C@H](O)c1c(Cl)cccc1-2 38213739 QJDVFALHYFCYKV-ZDUSSCGKSA-N 301.733 2.025 0 1 DEAF CC(C)(C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCCCC1 36286356 QHTIJRCYQOYDKG-VHWMCMCTSA-N 320.477 2.307 0 1 DEAF COc1cc(O)ccc1[C@H]1COc2c(ccc(O)c2OC)[C@@H]1O 238766657 WSIBKUAYDXNENO-DOMZBBRYSA-N 318.325 2.325 0 1 DEAF O=C(C1CCCCC1)N1[C@H](CO)[C@@H]2c3ccccc3NC[C@@H]21 95894659 DDEWGOFSYXTMLX-GVDBMIGSSA-N 300.402 2.348 0 1 DEAF CN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(Cl)c1Cl 95565551 MFKKVRGGBPFEBO-VIFPVBQESA-N 319.163 2.370 0 1 DEAF COCCn1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587391817 OQFSEJZHYXFIKX-OAHLLOKOSA-N 301.346 2.127 0 1 DEAF Cc1[nH]c(=O)c(NCc2nc3ccccc3o2)cc1[S@](C)=O 5891353 MRHHKKCHMNOCRN-JOCHJYFZSA-N 317.370 2.174 0 1 DEAF Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(C(N)=O)cc3)ccc12 58590546 RIMYUFMZBDMRMP-UHFFFAOYSA-N 318.336 2.250 0 1 DEAF Cc1cc(-n2cc([S@@](C)=O)nc2C)cc2ccc(=O)[nH]c12 29338750 RKZRHBCMUIWFAJ-NRFANRHFSA-N 301.371 2.068 0 1 DEAF CC=C(C)[C@H](O)[C@H](C)C=C[C@H](O)[C@H](C)c1cc(O)cc(=O)o1 2356540630 FDSYJSBLPXPUKP-NVNVUAJTSA-N 308.374 2.329 0 1 DEAF N=C(N)c1ccc(-c2cnc(-c3ccc(C(=N)N)cn3)s2)cc1 49112704 RDPUBNABSKBHTA-UHFFFAOYSA-N 322.397 2.440 0 1 DEAF C[C@@H]1Cc2nc3cccc4c3c(c2[C@H](C(=O)O)[C@H]1C(=O)O)CC4 587214959 GPXRFUHGVQQXDW-NQEWKILCSA-N 311.337 2.395 0 1 DEAF C[C@H](O)Cc1nc2ccc(I)cc2[nH]1 586893101 UBRSBOWFTBMDRM-LURJTMIESA-N 302.115 2.091 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(CCN(C)C(=O)C1)CC2=O 587475134 JNOOSRILFMAIOE-QGZVFWFLSA-N 303.358 2.301 0 1 DEAF CCOC(=O)c1[nH]c2ccc(C(=O)OC)cc2c1C(=O)OCC 15935093 SVHBWBPDAPAXOJ-UHFFFAOYSA-N 319.313 2.308 0 3 DEAF c1cc2c(cc1Nc1ccc(N3C[C@@H]4C[C@H](C3)N4)cn1)OCO2 1857745260 PCMGJXWHIGETIF-BETUJISGSA-N 310.357 2.104 0 1 DEAF CN1CCN(c2nnc(Cc3cccnc3)c3ccccc23)CC1 2499553 GVMYJMMFJHRGPX-UHFFFAOYSA-N 319.412 2.367 0 1 DEAF CN1C2=N[C@H]3C=CC=C[C@@H]3C2=C(NCCCO)c2ccccc21 103159109 WKJFWZFNXGTCGG-ZFWWWQNUSA-N 307.397 2.342 0 1 DEAF CO[C@@H](CCC[C@@H](C)O)Cc1cc2cc(O)cc(O)c2c(=O)o1 49181698 ZGTIZWOZMKTBET-MFKMUULPSA-N 322.357 2.313 0 1 DEAF O=C(NCCN1CCCCC1)Nc1ccc2nnsc2c1 95584847 IZQNCGATJUWOCN-UHFFFAOYSA-N 305.407 2.299 0 1 DEAF OC[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1 96270795 UGFAJWBMCYHJFG-ZDUSSCGKSA-N 300.362 2.444 0 1 DEAF C[C@@H]1CC(=O)N[C@@H]2C[C@H](NC(=O)c3ccccc3F)CC[C@H]12 618012049 SOMIAZRJTPIWTR-RTWAVKEYSA-N 304.365 2.249 0 1 DEAF Nc1cc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2cc1N 586924432 QDMRRVGUPRFKBB-VOTSOKGWSA-N 314.370 2.172 0 1 DEAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ncc[nH]c-4n3)cc2N1 587124598 NCWSRUJJLFJHOE-HTRCEHHLSA-N 323.282 2.476 0 1 DEAF CC[C@H](O)c1nc2cc(I)cnc2[nH]1 586901269 RVNFSYWPPIBSES-ZETCQYMHSA-N 303.103 2.006 0 1 DEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(=O)O)N1 587825456 DKYLPHGRIGCLNS-INWYIAFRSA-N 302.143 2.422 0 1 DEAF COc1cc2c(cc1OC)[C@H](c1cncnc1N)N(C)[C@H](C)C2 962639393 QATQKWSFBKXCHQ-QLJPJBMISA-N 314.389 2.042 0 1 DEAF CC(=O)OC[C@@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1 13805655 OAGXWRWIVPHMIF-ZRBJYGNNSA-N 312.406 2.472 0 1 DEAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCCCc1ccncc1)[C@@H]1C[C@H]31 169304355 PCPOUHKDNCIEQO-ZXLDYLNASA-N 322.408 2.457 0 1 DEAF CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccccn1 169689973 MKGDTZLLSORCPO-CVEARBPZSA-N 308.337 2.252 0 1 DEAF COC(=O)N[C@@H](c1ccc(Cl)cc1)[C@@H](C(C)=O)C(=O)OC 7992411 UHXHKPQCDQCWNG-NEPJUHHUSA-N 313.737 2.115 0 1 DEAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C 58683258 JRPRINGETIYVSV-XGUBFFRZSA-N 321.348 2.007 0 1 DEAF O=C(NCCC1=CCCCC1)c1c(O)n2ccccc2nc1=O 103714621 BMMJTCGSGNEWAB-UHFFFAOYSA-N 313.357 2.020 0 3 DEAF CCOC(=O)c1ccc(N[C@@H]2N=C3C=C(C)NN3S2)cc1 100475326 UUAZCGQPCNZVOG-CQSZACIVSA-N 304.375 2.343 0 3 DEAF CC[C@@H]1NC(=O)c2cccnc2-n2c1nc1cc(F)ccc1c2=O 61921402 BFWLETCICVUVTF-LBPRGKRZSA-N 324.315 2.114 0 3 DEAF O=C1CC[C@H]([C@H](O)C(F)(F)F)N1c1ccc2nnsc2c1 115764489 YWXUYRCPRZSNBK-KCJUWKMLSA-N 317.292 2.110 0 1 DEAF O=c1c2cnccc2ncn1[C@H]1CCN(Cc2ccccc2)C1 32597753 KTZFCTSCPZDYDS-HNNXBMFYSA-N 306.369 2.239 0 1 DEAF Cc1nsc(Nc2nccn3c(-c4cnn(C)c4)cnc23)n1 72112077 LBBOLRRMFZXOJD-UHFFFAOYSA-N 312.362 2.033 0 1 DEAF CCCc1nc(C(=O)OC)c2c(C)nc3ccc(OC)nc3n12 49034611 KXEVABNCLBUGEV-UHFFFAOYSA-N 314.345 2.334 0 1 DEAF Cc1nc2ccccc2c(=O)n1NC(=O)NC1CCCCC1 653757427 WGVRKVJTYPVIQA-UHFFFAOYSA-N 300.362 2.291 0 1 DEAF Nc1cc(C(=O)O)ccc1Cc1nc2cc3cn[nH]c3cc2[nH]1 587249738 LZMFUBMPCYRHNO-UHFFFAOYSA-N 307.313 2.310 0 1 DEAF COc1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)ccn1 587651519 AMZSJPWRADSESY-UHFFFAOYSA-N 315.716 2.142 0 1 DEAF CN(C)C(=O)Cc1ccc(-c2nc(N)nc3ccccc23)cc1 584905496 IYSIGMIQNYJRNC-UHFFFAOYSA-N 306.369 2.510 0 1 DEAF in-vitro Nc1ncc(-c2nc3ncc[nH]c-3n2)c(-c2ccccc2Cl)n1 587060833 NRZIIRGAUWSKCE-UHFFFAOYSA-N 323.747 2.664 0 1 DEAF CCN(CC)c1nc(SC)nc2c(Br)cnn12 26497521 JPQQPTGUXKFOOZ-UHFFFAOYSA-N 316.228 2.455 0 1 DEAF C[C@]1(C(=O)O)CCC[C@]2(C)c3ccccc3[C@](O)(C(=O)O)[C@@H]12 2356695617 OKMPKYIRMZXMHX-VDNDLQMASA-N 304.342 2.121 0 1 DEAF C[C@@H]1CC[C@H](O)C(C)(C)[C@]12Cc1cc(C(=O)O)cc(N)c1O2 84727560 PITIWFMBDQDAEF-JEIZZZKLSA-N 305.374 2.458 0 1 DEAF COc1ccc(CNC(=O)Nc2cnc3ccccn3c2=O)cc1 95574936 JEOGCECZPFTDGI-UHFFFAOYSA-N 324.340 2.025 0 1 DEAF CN[C@@H](c1cccnc1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587221692 HGZGCDYZFHVSPB-LBPRGKRZSA-N 300.293 2.104 0 1 DEAF OC[C@H](O)[C@H](O)c1nc2ccc(Sc3ccccc3)cc2[nH]1 586892736 VQGSBHUZRSPXGQ-GJZGRUSLSA-N 316.382 2.101 0 1 DEAF COc1cc(C)ccc1OCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587563258 BBMSAOGWYKVQNK-UHFFFAOYSA-N 319.752 2.266 0 1 DEAF COc1ccc(Cc2cc3c(O)nc(O)nc3nc2C)cc1O 587558584 ATNZPGLSDMCQCG-UHFFFAOYSA-N 313.313 2.049 0 1 DEAF Cc1[nH]ncc1-c1cc2nc([C@]3(C)CCCN3)[nH]c(=O)c2s1 145170439 JHSICIZFMXXVOE-HNNXBMFYSA-N 315.402 2.282 0 1 DEAF CCCCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](C(F)F)C2 13687048 BRMJPPKFRBDDKQ-CYBMUJFWSA-N 318.389 2.044 0 1 DEAF CCc1cccc(NC[C@H](O)Cn2nnnc2-c2ccccc2)c1 6786293 WOMJMCRRUTUZAN-KRWDZBQOSA-N 323.400 2.376 0 1 DEAF C[C@@](OCCNC(=O)c1ccccc1)(C(=O)O)c1ccccc1 29240693 DVTRULHCOKQXHC-SFHVURJKSA-N 313.353 2.433 0 1 DEAF C=Cc1c(-c2ccnc(N)n2)[nH]c(-c2ccccc2)c1C(N)=O 64526723 KUKGQSQHGRRSOH-UHFFFAOYSA-N 305.341 2.463 0 1 DEAF CCOC(=O)CCc1cnc(CN)c2cc(OC)c(OC)cc12 29340746 HVASLPJYHSNUBY-UHFFFAOYSA-N 318.373 2.206 0 1 DEAF COc1cc(C[C@@H](O)Cc2ccc(O)cc2OC)ccc1O 2356624929 UQDYSCNSLDJNAZ-CQSZACIVSA-N 304.342 2.261 0 1 DEAF CC=CCCCCC(=O)[C@H](C)C(=O)N1CCC[C@@H]1C(=O)OC 2356708102 DOXJLUOLFLRQHW-UONOGXRCSA-N 309.406 2.492 0 1 DEAF COC(=O)[C@@H]1CC2=C(CN1CC1CCCCC1)N(C(C)C)[CH]N2 2356771490 YWZYRPDYBWWXTP-INIZCTEOSA-N 320.457 2.458 0 1 DEAF CC(=O)NC[C@@H]1CC(c2ccc(N3CCCC3)c(F)c2)=NO1 33967816 DTWBPWINMUHOOF-ZDUSSCGKSA-N 305.353 2.055 0 1 DEAF in-vitro COc1cc2c3c(c1)O[C@]1(CCCC4(C1)OCCO4)[C@@H](C2)C3=O 587452930 MMCNJSWBNRVWBO-GUYCJALGSA-N 316.353 2.499 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccnn1-c1ncccn1)O2 587392214 RWIUAYIGJCWAEC-OAHLLOKOSA-N 321.340 2.259 0 1 DEAF Nc1c([C@H]2NCCc3c(C(=O)O)cccc32)ccc(F)c1F 963122411 MUDQTLNGVRBWCL-HNNXBMFYSA-N 304.296 2.480 0 1 DEAF COc1cccc(NC(=O)CN(C)C(=O)[C@@H]2C[C@@H]3C=C[C@@H]2C3)c1 169355756 RXBPENPWWFCZRN-XJKCOSOUSA-N 314.385 2.304 0 1 DEAF Cn1c(Nc2cccc(-c3ccccc3)c2)cc(=O)n(O)c1=O 1857608384 IPTMTOJFGLXMQZ-UHFFFAOYSA-N 309.325 2.195 0 1 DEAF COc1c(O)cc2c(=O)c3c(oc2c1C(=O)O)C=C(C)OC3 2356326149 UQYNFTYXDHFMHO-UHFFFAOYSA-N 304.254 2.096 0 1 DEAF Cc1ccc(NC(=O)NS(=O)(=O)[C@H]2CCCCCC2=O)cc1 103206535 UVGULRWAEMZBGP-AWEZNQCLSA-N 324.402 2.348 0 1 DEAF CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1 58650332 BZBRGBJCVXIHTK-LBPRGKRZSA-N 314.307 2.333 0 1 DEAF O=C(N[C@@H]1CN2CCC1CC2)c1cc(Cl)cc2c1OCC2 26579984 NYNPDVHTKWVOLU-CQSZACIVSA-N 306.793 2.099 0 1 DEAF C[C@@]12CC3(O)CC([C@H](N)C(=O)N4CC[C@@H]5C[C@@H]54)(C1)C[C@](C)(C3)C2 28824964 QNONXPOCVUEATM-NWQFWGSRSA-N 318.461 2.046 0 1 DEAF N#Cc1c[nH]c2nccc(-c3ccn(CN4CCOCC4)c3)c12 219690310 PSCIVEPEARWYTD-UHFFFAOYSA-N 307.357 2.193 0 1 DEAF COc1cc2c(cc1O)[C@@]13CC[C@H](OC(C)=O)C[C@H]1N(CC3)C2 86028639 VXYCUCAHNRPUDI-VHSSKADRSA-N 317.385 2.342 0 1 DEAF CCOC(=O)C[C@@H](C)Nc1nc(N2CCSCC2)ncc1C 82202342 RJFXTFHUIWSLHF-GFCCVEGCSA-N 324.450 2.092 0 1 DEAF CC(C)C(=O)N1CCC[C@@]12CCN(c1ncnc3[nH]ccc13)C2 143926055 XLMLLZWWWHCGKL-KRWDZBQOSA-N 313.405 2.185 0 1 DEAF Cc1cnc2[nH]c(-c3sc(NS(C)(=O)=O)nc3C)nc2c1 586951629 RUZHPRORERWDIE-UHFFFAOYSA-N 323.403 2.070 0 1 DEAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(O)cc2[nH]1 587226264 XTWSIIHUHBXHCF-NSHDSACASA-N 311.341 2.352 0 1 DEAF Cc1cnc(Cl)c2[nH]c(CNC(=O)c3cscn3)nc12 587027810 HMKBFRSHDIFHJY-UHFFFAOYSA-N 307.766 2.306 0 1 DEAF CC(C)(CO)[C@@H](O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586900657 ISFXQURUQMPSSR-LURJTMIESA-N 324.690 2.029 0 1 DEAF COc1cc2c3c(c1)O[C@](CN)(c1cccs1)[C@@H](C2)C3=O 587452746 UKNDTCKZRPBCKZ-ZBEGNZNMSA-N 301.367 2.358 0 1 DEAF Nc1[nH]nc2c1C(c1ccc(F)c(Cl)c1)c1c(n[nH]c1N)O2 1772580930 UYZFCOLDZJOODH-UHFFFAOYSA-N 320.715 2.376 0 1 DEAF COc1cc(C=O)c(OCc2cc(C#N)cn3ccnc23)cn1 207827527 OUSNUPGOACPDDX-UHFFFAOYSA-N 308.297 2.001 0 1 DEAF CNC(=O)Nc1cc2c(c(N)n1)N=C(c1ccccc1)[C@@H](C)N2 26404991 PERGIEIIDMGHOD-SECBINFHSA-N 310.361 2.350 0 1 DEAF O=C1c2c(O)cccc2C(C(=O)[C@@H]2CCCN2)c2cccc(O)c21 27556012 FWSJXMOUUVJNTI-LBPRGKRZSA-N 323.348 2.095 0 1 DEAF Nc1nc(N)c2nc(-c3ccc(Br)cc3)cnc2n1 27412922 VACNOMZKTBMHNO-UHFFFAOYSA-N 317.150 2.014 0 1 DEAF COc1cc(O)c2c(c1)OC[C@H](c1ccc(O)cc1O)C2=O 14758840 LLXBBFVLYUDUAP-LLVKDONJSA-N 302.282 2.171 0 1 DEAF biogenic O=C(O)C1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1 221380260 JJYQRDDWBWDDOF-UHFFFAOYSA-N 312.329 2.118 0 1 DEAF Nc1ccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)cc1 95562267 DDAIVKIGYZBCSA-UHFFFAOYSA-N 323.352 2.274 0 1 DEAF CCCCO[C@H]1CNC(=O)c2ncn(Cc3ccccc3)c2N1 96917304 HUGOWTLMQSJMHO-AWEZNQCLSA-N 314.389 2.230 0 1 DEAF O=C(Nc1ccc(C2=NCCN2)cn1)c1cc2ccccc2o1 95598309 KPWQCAODUJIIPX-UHFFFAOYSA-N 306.325 2.430 0 1 DEAF C[C@@H]1c2c(nc3cccc4c3c2CC4)C[C@H](C(=O)O)[C@H]1C(=O)O 587215602 QXWQLBAFVNLTED-SXKNGAHQSA-N 311.337 2.395 0 1 DEAF Cc1ccc([C@@H](C)[C@H](O)c2nc3c(O)nc(S)nc3[nH]2)cc1 586890094 NHWKREJWRTXOJF-KCJUWKMLSA-N 316.386 2.493 0 1 DEAF COc1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586966263 CXHZAGBJZVDAIR-UHFFFAOYSA-N 304.331 2.065 0 1 DEAF CCCc1c(O)ccc2c1O[C@H](CO[C@@H]1CCOC1)CC2=O 587486601 LYOMPRFCXYACDQ-NEPJUHHUSA-N 306.358 2.484 0 1 DEAF Cc1cc2c(cc1O)[C@H](CC(=O)C(C)(C)C)N[C@H](C(=O)O)C2 963492938 UKBUWHCVLANQOZ-STQMWFEESA-N 305.374 2.346 0 1 DEAF CC(C)C(=O)Nc1cc(Br)ccc1-c1nn[nH]n1 1857758202 HTKIQSFYTYCCRL-UHFFFAOYSA-N 310.155 2.224 0 1 DEAF CS(=O)(=O)Nc1ccc(F)c2c1CCC[C@@H]2c1c[nH]cn1 13580214 VSARTHVTGRSGOA-SNVBAGLBSA-N 309.366 2.389 0 1 DEAF COC(=O)/C=C\Sc1ccn(/C=C\C(=O)OC)c(=S)n1 17261221 SCJDQXFLCJMGRE-IUNAMMOKSA-N 312.372 2.035 0 1 DEAF COc1c(O)cc(-c2oc3cc(O)ccc3c(=O)c2O)cc1O 200286268 APGKGZNGOXQWLG-UHFFFAOYSA-N 316.265 2.291 0 1 DEAF NS(=O)(=O)c1cccc(-c2nnc(-c3ccc(F)cc3)o2)c1 1252252199 OCOYXYNRJSUSNJ-UHFFFAOYSA-N 319.317 2.190 0 1 DEAF Cc1nn(-c2ccccc2)c2c1c1c(c3cccn32)C(=O)NC1=O 103254130 SNNXMXIKCVZEQI-UHFFFAOYSA-N 316.320 2.470 0 1 DEAF O=S(=O)(c1ccc(Cl)c(Cl)c1)c1ccc(O)nn1 28527939 QDLUZHBVOVEPQT-UHFFFAOYSA-N 305.142 2.322 0 1 DEAF CC(C)=CCCC(C)=C[C@@H]1OC(=O)C[C@]12C[C@H](O)[C@@H](O)CC2=O 2356597783 UPYNJRPEKOAWTJ-DNUAJFIVSA-N 322.401 2.066 0 1 DEAF CO[C@@H]1CC=CC=C[C@@H](O)[C@@H](C)C(=O)Nc2cc(O)cc1c2O 2356832224 JTULUOQLOISFLX-VCTAVGKDSA-N 319.357 2.237 0 1 DEAF O=C(NCCN1CCCCC1)[C@@H](c1ccccc1)N1CCCC1 68414914 XUEQVHHBDVPKOG-GOSISDBHSA-N 315.461 2.426 0 1 DEAF O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccccc1Cl 38983667 LZXXJLWYJBROPT-UHFFFAOYSA-N 322.713 2.006 0 1 DEAF Cc1noc2c1[C@@H](c1ccc3c(c1)OCO3)SCC(=O)N2 73240871 UMKMXHKDEPWDEX-CYBMUJFWSA-N 304.327 2.486 0 1 DEAF O=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1N1CCOCC1 40565668 PVGNMUJCOCLQRC-SFHVURJKSA-N 321.380 2.134 0 1 DEAF O=C(NC[C@@H]1CCCCN1)c1ccccc1OCC(F)(F)F 142427240 TUQCCNZEEFFLGJ-NSHDSACASA-N 316.323 2.500 0 1 DEAF N[C@@H](CCC(=O)Nc1ccccc1Cc1ccccc1)C(=O)O 473119872 MZRVYQGPXFKOOH-HNNXBMFYSA-N 312.369 2.408 0 1 DEAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(F)cccc3[nH]2)c1 586936722 UKKLDFXGECNOQJ-UHFFFAOYSA-N 322.365 2.384 0 1 DEAF O=C(O)c1cc2nc([C@@H](O)c3cccc(O)c3)[nH]c2cc1F 586891838 PQEIUNINGSOVOT-ZDUSSCGKSA-N 302.261 2.188 0 1 DEAF CC(C)c1cc2c(O)nc(O)nc2nc1CC(=O)C(F)(F)F 587369065 SSANGANKCOBODP-UHFFFAOYSA-N 315.251 2.233 0 1 DEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn[nH]2)N1 587799885 ZPLUKKITTWAWDC-PWCHPLFNSA-N 311.158 2.330 0 1 DEAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(O)cc2[nH]1 586951175 KAMLHGSLYBPOLP-UHFFFAOYSA-N 324.387 2.072 0 1 DEAF COc1ccc(C=O)cc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587785713 FTPIBBZRYYAWRM-UHFFFAOYSA-N 320.312 2.027 0 1 DEAF C[C@@H](O)c1ncc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)s1 587022774 XXQQFLDZZJYLNQ-KBUNVGBDSA-N 303.347 2.463 0 1 DEAF COc1nccc2nc(-c3cnc(-c4cnn(C)c4)s3)[nH]c12 587021928 QZSWRQORICTZKE-UHFFFAOYSA-N 312.358 2.491 0 1 DEAF Cc1n[nH]c(C)c1C(=O)n1ncc2ccc(Cl)cc2c1=O 587654862 OTCWZJZVXAZIFO-UHFFFAOYSA-N 302.721 2.078 0 1 DEAF O=C(O)c1ccnc(-n2nccc2OCC2CC(F)(F)C2)c1 146832548 RPTWQPJAAAJOAS-UHFFFAOYSA-N 309.272 2.390 0 1 DEAF C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1 100081585 CYMBWEFLCHYQDR-SNVBAGLBSA-N 309.325 2.300 0 1 DEAF C[C@@H]1CC[C@@H](C(=O)O)N[C@H]1c1cccc(N2CCOCC2)c1 34148526 DHTWOSUFEXXKBS-UHOFOFEASA-N 304.390 2.037 0 1 DEAF CO[C@@H]1c2ccccc2-c2c3c(cc4c2[C@H]1NC[C@H]4O)OCO3 14715526 IHNFZMDCWXYOLI-CSMYWGQOSA-N 311.337 2.461 0 1 DEAF biogenic Cc1ccc(-c2ccc3nc(C(=O)NCC(=O)O)cn3c2)cc1 40764308 ONULPHDPVIOHSN-UHFFFAOYSA-N 309.325 2.124 0 1 DEAF C/C=C1\C[C@@H]2[C@@H](OCC)Nc3cc(O)c(OC)cc3C(=O)N2C1 238780981 AMIWECFVSMGDJK-WVKIVYDQSA-N 318.373 2.350 0 1 DEAF CC(=O)NC(C)(C)c1c(C)[nH]c2ccc(S(C)(=O)=O)cc12 587650845 VLOXAAPWMFUCDP-UHFFFAOYSA-N 308.403 2.251 0 1 DEAF CCS(=O)(=O)c1ccccc1-c1nc2cnc(Cl)[nH]c-2n1 586922860 TZIAQYXDYGHGAD-UHFFFAOYSA-N 322.777 2.419 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnn(-c3cnccn3)c1)O2 587392613 UBUOIZQEGUKJNE-HNNXBMFYSA-N 321.340 2.259 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2c(C)ccnc2[nH]1 587232295 VYRQVQXQMPCGRG-STQMWFEESA-N 316.405 2.303 0 1 DEAF Cc1cccc(CN2CCC(n3cc(C)c(O)nc3=O)CC2)c1 1772620239 JRKPCYGIEKNMDT-UHFFFAOYSA-N 313.401 2.403 0 1 DEAF C[C@H]1CCC[C@@H](C)N1C(=O)CNCc1ccc2c(c1)OCO2 12481740 YKFZDPMNAJGHBA-BETUJISGSA-N 304.390 2.294 0 3 DEAF CCCOC(=O)c1ncn2c1CN(C)C(=O)c1sccc1-2 13826451 QGPTWCMBDAOFIL-UHFFFAOYSA-N 305.359 2.086 0 1 DEAF CC(C)CNCc1cc2sc(S(N)(=O)=O)cc2s1 4389 IKBWDVYRJSUNHE-UHFFFAOYSA-N 304.462 2.356 0 1 DEAF COc1ccc(C)cc1NC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 101706912 XKAKQQOHKFSFDM-FIXIBIHLSA-N 301.342 2.465 0 1 DEAF CCOC(=O)c1c(OCC)c2ccc(C)nc2n(CC)c1=O 26376645 VDLQYUASDOKTEJ-UHFFFAOYSA-N 304.346 2.300 0 1 DEAF CCNc1c(C(=O)OCC)cnc2c(Br)cnn12 26483288 JXQUALQRDRWBCP-UHFFFAOYSA-N 313.155 2.100 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)C[C@@H]4[C@H](C2)N(C)CC[C@]341 29237542 IEBITTOKLTXHMN-OBKMIKLYSA-N 313.397 2.179 0 1 DEAF C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccncn4)cc3c21 28901927 GYLUFIDGYTYMOQ-SECBINFHSA-N 321.340 2.057 0 1 DEAF CC(=O)O[C@@H]1C[C@@H]2C(=O)[C@@H](C)C[C@]34C2=CCCN3CCC[C@H]14 238735974 QGKKHEMGNWFUNZ-HBRAZQMNSA-N 303.402 2.328 0 1 DEAF CN(C)[C@H](c1ccc(F)cc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587164567 WSJIDCNVRWAVHZ-SNVBAGLBSA-N 320.759 2.161 0 1 DEAF CCOC(=O)[C@H]1CC(C)(C)Cc2cc3c(O)nc(O)nc3nc21 587559276 HWCDWRBOVHPUGM-JTQLQIEISA-N 317.345 2.055 0 1 DEAF CCOC(=O)CNc1ccc(-c2nc3nccc(N)c3[nH]2)cc1 587224186 HEMWWOWKMOWSJN-UHFFFAOYSA-N 311.345 2.182 0 1 DEAF COC(=O)c1cc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2cn1 586902838 MNHXIOKJTJPBIM-NHYWBVRUSA-N 309.325 2.314 0 1 DEAF C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1cnnn1 1772577798 XTOTXBIGGQQPAM-CYBMUJFWSA-N 308.341 2.377 0 1 DEAF COc1ccc([C@]2(O)c3ccccc3C3=NCCCN32)cc1OC 13491068 DMTVMPILKCBKQD-IBGZPJMESA-N 324.380 2.363 0 1 DEAF Cc1cc(OC[C@H]2CCOC2)cc(C(=O)Nc2ccccn2)n1 1857606492 FYGTUYOJBNXHDC-ZDUSSCGKSA-N 313.357 2.453 0 1 DEAF CC(=O)c1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1 3814924 GATWXZCVAPEINN-UHFFFAOYSA-N 322.372 2.028 0 1 DEAF COC(=O)NC1=N[C@@H]2C=C(Sc3ccccc3)C=C[C@@H]2N1 29321759 HSTSIQIIUYEUQI-QWHCGFSZSA-N 301.371 2.285 0 1 DEAF CC(=O)Nc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1 64693659 WTGXFUPXUDJOHK-UHFFFAOYSA-N 316.338 2.173 0 1 DEAF Cc1nc2cc3c4c(cccc4c2[nH]1)C(=O)N(CCN(C)C)C3=O 27651825 JYHQHALLBQDOPO-UHFFFAOYSA-N 322.368 2.182 0 1 DEAF Nc1nc(C2CC2)nc2c1nnn2CCSCc1ccco1 84690238 RMBVOUOEBSVOHH-UHFFFAOYSA-N 316.390 2.207 0 1 DEAF Cc1ccccc1-c1csc(-n2cc(-c3nn[nH]n3)cn2)n1 473137685 ZKUSGCJJBWRATE-UHFFFAOYSA-N 309.358 2.484 0 1 DEAF COc1cccc(C)c1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 587788095 VLFTWFBIGGUFKK-UHFFFAOYSA-N 317.370 2.194 0 1 DEAF N=c1[nH]c2nc([C@@](F)(Cl)C(F)(F)F)nc-2c(Cl)[nH]1 587090432 QJFWJAFLBRUYRT-LURJTMIESA-N 304.034 2.294 0 1 DEAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](OC)C(=O)OC)CC2=O 587487133 URNKZUQDSPLZKC-DOTOQJQBSA-N 322.357 2.257 0 1 DEAF N=c1[nH]c2nc(C(C[C@@H]3CCCN3)=C(F)F)nc-2c(Cl)[nH]1 587088808 RZDFABQYUCGASR-YFKPBYRVSA-N 314.727 2.120 0 1 DEAF O=C1CCC[C@@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)CC1 586888839 YWOHJCSBZMSFSV-SECBINFHSA-N 308.359 2.426 0 1 DEAF CC(C)(C)C(=O)Nc1cccc(-c2nc3c[nH]c(=N)[nH]c-3n2)c1 587241650 GDNBTWFYJQRXJR-UHFFFAOYSA-N 310.361 2.369 0 1 DEAF NC1=NC[C@@H](Cc2cccc(OCc3ccccc3)c2)C(N)=N1 13757800 SUEPAWIBYITKPY-OAHLLOKOSA-N 308.385 2.110 0 1 DEAF C[C@H]1[C@H]2C(=O)c3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1 169292744 UZBPHRWPBOWFLU-UTLVKMTRSA-N 312.413 2.360 0 1 DEAF Nc1ncnc2c1N[C@H](c1ccc(Br)cc1)CO2 169307727 CEBPHYSDSRXUSB-VIFPVBQESA-N 307.151 2.367 0 1 DEAF CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@@H](C)CO)cn1 1857612633 ONLVFFJIOJFXPY-NSHDSACASA-N 316.361 2.424 0 1 DEAF O=C1Nc2ccccc2N=C(c2ccccc2)[C@@H]1N1CCOCC1 352816 SAGFPZZBRJTRAZ-SFHVURJKSA-N 321.380 2.460 0 3 DEAF COc1ccc2c(c1)CCN2C(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 101214841 AJNJTJMSBWVYRH-GJZGRUSLSA-N 315.417 2.393 0 1 DEAF CCCC[P@](=O)(O)[C@H](Nc1ncccc1C)P(=O)(O)O 26738819 DKKMSAPRPJUHSS-NSHDSACASA-N 322.238 2.334 0 1 DEAF CC(=O)N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O 26375548 FODYDAHPOMAFJC-MRXNPFEDSA-N 311.316 2.077 0 1 DEAF CN1C[C@H]2C[C@H]1C(=O)N(Cc1cccnc1)c1ccccc1O2 2356677611 GETKYLWWBZPFKV-ZBFHGGJFSA-N 309.369 2.080 0 1 DEAF CN(C[C@H](O)c1ccc(O)cc1)C(=O)C=Cc1ccc(O)cc1 2356795663 MIJVOIYIPNJYSV-KRWDZBQOSA-N 313.353 2.303 0 1 DEAF CN1CC[C@H](c2ccc(Cl)cc2)[C@H](C[S@@](=O)CCO)C1 36271456 ARKBQPITPAFYCT-XBHMSOGKSA-N 315.866 2.116 0 1 DEAF Cc1ccc(S(=O)(=O)n2cnc3c(Cl)ncnc32)cc1 214547212 NZMSLXLUJSMOMR-UHFFFAOYSA-N 308.750 2.025 0 1 DEAF CSc1nc(-c2c(C)cccc2C)nc(N2CCNCC2)n1 221483075 BTBDLXYXRSAUSS-UHFFFAOYSA-N 315.446 2.287 0 1 DEAF in-vitro Nc1ccccc1-c1nnc(C(=O)Nc2ccc3[nH]ncc3c2)o1 43019567 VOFDEZRMVMQROI-UHFFFAOYSA-N 320.312 2.447 0 1 DEAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2OC)cc1 238747224 SVWWOYQFWYYDLH-IAGOWNOFSA-N 316.309 2.438 0 1 DEAF COc1ccc(CSc2nc3nc(C)cc(O)n3n2)cc1 95578680 GEWWMMXWWCLMBP-UHFFFAOYSA-N 302.359 2.439 0 1 DEAF Cc1c(NC(N)=O)cccc1-c1nc2cnc(Cl)[nH]c-2n1 587240200 RGKIHLIOCXVFSR-UHFFFAOYSA-N 302.725 2.424 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C(N)=O)s1)O2 587411218 RYCSWXWTLXONSM-LLVKDONJSA-N 302.355 2.444 0 1 DEAF COc1ccccc1CC(=O)c1nc2ncnc(Cl)c2[nH]1 587928841 CENAIFJLHOKPSN-UHFFFAOYSA-N 302.721 2.440 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CNC(=O)C1CCCC1)O2 587387401 PPVPKZVTBGJFLY-GFCCVEGCSA-N 302.374 2.217 0 1 DEAF CN1C(=O)C[C@@H]2CN[C@@H](c3cccc4nonc34)c3cccc1c32 963033712 UJHYPWGDVOVXOZ-BMLIUANNSA-N 320.352 2.366 0 1 DEAF OCc1ccc2c(c1)[C@@]1(CC2)NCCc2nc3ccccn3c21 962981944 IGZYOODNLDWMHG-LJQANCHMSA-N 305.381 2.162 0 1 DEAF COc1ccc(C)cc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2 5578461 XKAKQQOHKFSFDM-JLUCKKNBSA-N 301.342 2.465 0 1 DEAF COc1ccc([C@@]2(O)c3ccccc3C3=NCCCN32)cc1OC 13491069 DMTVMPILKCBKQD-LJQANCHMSA-N 324.380 2.363 0 1 DEAF CC(=O)OCCn1nc(-c2cccnc2)c2ccccc2c1=O 13600561 WJOXPNUYCFPMFQ-UHFFFAOYSA-N 309.325 2.022 0 1 DEAF O=S1(=O)CCOCCN1Cc1ccc(Cl)cc1Cl 15934999 HAFFASCCQWYMLN-UHFFFAOYSA-N 310.202 2.155 0 3 DEAF CCCCCCc1cn(C/C=C2\OC(=O)C(OC)=C2OC)nn1 169327665 UOJWVKKCQWNJPE-LCYFTJDESA-N 321.377 2.346 0 1 DEAF CSc1nncc(-c2cnnc(OCc3ccccc3)n2)n1 1857621048 XLRIXMCSHGULLM-UHFFFAOYSA-N 312.358 2.025 0 1 DEAF C[C@H](CN(C)C)NC(=O)[C@]1(C)CON=C1c1ccc(Cl)cc1 768562 MCAVIOSVSHOLDL-BDJLRTHQSA-N 323.824 2.147 0 1 DEAF Cc1ccnc(N2CCC[C@H](C(=O)NCc3cccs3)C2)n1 1358203 PBJHOGNIQFLWPL-ZDUSSCGKSA-N 316.430 2.379 0 3 DEAF CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O[P@@](=O)(O)OP(=O)(O)O)C2 8218282 VZPAJODTZAAANV-WEDXCCLWSA-N 314.211 2.428 0 1 DEAF in-vitro C[C@]12CC[C@@]3(O)[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1[C@H](O)CC2=O 2356700779 YVGXBEOWQKYMHO-XINAFCQPSA-N 320.429 2.253 0 1 DEAF COc1c(O)ccc([C@@H]2COc3cc(O)ccc3C2=O)c1OC 14758826 ZDQFBBITMZMGIV-LBPRGKRZSA-N 316.309 2.474 0 1 DEAF biogenic CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Cc1ccncc1 40393359 AUSSRFKHSXZVLF-CQSZACIVSA-N 309.387 2.038 0 1 DEAF C[C@]1(c2nc3c(C(N)=O)cc(C(F)(F)F)cc3[nH]2)CCCN1 40955335 ZSMHEAVFVSTGHJ-CYBMUJFWSA-N 312.295 2.279 0 1 DEAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(F)n1 261105008 HGYHGPJFHNCRDC-ZDUSSCGKSA-N 302.305 2.475 0 1 DEAF OC1(c2nc3ccc(OC(F)(F)F)cc3[nH]2)CCOCC1 586912194 BCNJFTSPPRKLFD-UHFFFAOYSA-N 302.252 2.460 0 1 DEAF COC(=O)c1ccc2nc(-c3cc(F)cc(F)c3O)[nH]c2n1 587134910 WHQZFQWJXUSDFH-UHFFFAOYSA-N 305.240 2.395 0 1 DEAF CC1(C)C[C@@]2(N[C@H]3Cc4c2ccnc4C3=O)c2cc(O)ccc2O1 963289696 QXFCZSSAZQEAAX-LIRRHRJNSA-N 322.364 2.303 0 1 DEAF COC(=O)C1=C(C)N=C(c2ccccn2)N[C@H]1Cc1ccccc1 1772631624 ATOWQHMMPGOYOF-INIZCTEOSA-N 321.380 2.490 0 1 DEAF CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1 13559294 YRAOVTHKXFGTRW-UHFFFAOYSA-N 320.780 2.457 0 1 DEAF CC(C)NC1=NS(=O)(=O)c2cc(C(F)(F)F)ccc2N1 13643939 PBAZKPXHKDHPED-UHFFFAOYSA-N 307.297 2.174 0 1 DEAF COc1cccc(CN=c2nc3sc(C)nc3c(N)[nH]2)c1 1857751720 IFUSHKGAHYCHIQ-UHFFFAOYSA-N 301.375 2.020 0 1 DEAF COc1ccc(CN[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@H]2O)cc1 2356347909 RERGMTNJEIURDY-WJFTUGDTSA-N 313.397 2.063 0 1 DEAF O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2)NCc1ccc(F)cc1 104188537 JEUPBRFQQQWCQK-UMVBOHGHSA-N 303.333 2.197 0 1 DEAF CCN1CCC[C@]12c1ccccc1-c1[nH]c(=O)c3nccn3c12 26731181 FMXDYGIARWQCIJ-GOSISDBHSA-N 306.369 2.362 0 1 DEAF c1ccc(O[C@@H]2CC[C@@H]3[C@H]2OCCN3CC2CCOCC2)nc1 299841775 HYXDJXDRRHOURM-JFIYKMOQSA-N 318.417 2.119 0 1 DEAF CSCCNC(=S)n1ncc2ccc(Cl)cc2c1=O 587653607 CAWMVMJKKMEEFR-UHFFFAOYSA-N 313.835 2.136 0 1 DEAF COc1cccc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc12 586931273 PLTSYRQGPYEGPT-UHFFFAOYSA-N 321.358 2.082 0 1 DEAF CCNC(=O)CCc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587231020 PXAGKHJTHBGPGJ-UHFFFAOYSA-N 309.753 2.072 0 1 DEAF CCOC(=O)[C@@H]1CCCCCc2cc3c(O)nc(O)nc3nc21 587559896 ONCJUAZHDOURFD-SNVBAGLBSA-N 317.345 2.199 0 1 DEAF CS(=O)(=O)/C=C\c1nc2cccc(Br)c2[nH]1 586922795 CESRZFOQBVVHKP-WAYWQWQTSA-N 301.165 2.341 0 1 DEAF C[C@H](O)c1ncc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)s1 587021970 MPJHASIMTNHZHE-YFKPBYRVSA-N 301.331 2.322 0 1 DEAF CC[C@@H](C)C(=O)c1cnn2c(C3CCNCC3)cc(O)nc12 1857557889 YGPBFOIHDMNOGN-SNVBAGLBSA-N 302.378 2.131 0 1 DEAF COc1ccc2[nH]c3c(c2c1)CC(=O)N1CCC[C@@H](C[C@@H]3O)C1 1654392 ADHUSIZSJQFHMD-ZBEGNZNMSA-N 314.385 2.395 0 1 DEAF N=C(N)c1ccc(-c2c[nH]c(-c3ccc(C(=N)N)cc3)n2)cc1 27885922 DUDBHRNCASWMHR-UHFFFAOYSA-N 304.357 2.312 0 1 DEAF CN(C)CCOc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1 63540128 DNWXPSYLVCYKCN-UHFFFAOYSA-N 324.384 2.269 0 1 DEAF COc1cccc2nc(C[C@@H]3CN(C)CC[C@H]3CC(=O)O)[nH]c12 2356459930 DZSPXOVIKZENKE-NWDGAFQWSA-N 317.389 2.157 0 1 DEAF O[C@@]1(Cc2cc(F)cc(F)c2)c2ccccc2C2=NCCN21 72125965 DOGOBMZSOAFSBK-KRWDZBQOSA-N 300.308 2.428 0 1 DEAF CCC[C@H](O)C[C@H]1Cc2cc(OC)c(OC)c(O)c2C(=O)O1 15248596 QBCACQPIGRTBHJ-WDEREUQCSA-N 310.346 2.042 0 1 DEAF biogenic COc1c2ccoc2c(C(C)(C)[C@H](O)CO)c2oc(=O)ccc12 13485101 PEIKVIYNHNSILV-LLVKDONJSA-N 318.325 2.179 0 1 DEAF biogenic O=C(CC1CCCC1)N1CC[C@H]2[C@@H]1CCN2c1nncs1 299843684 WKJKWZNXOLXVLO-STQMWFEESA-N 306.435 2.298 0 1 DEAF COc1ccc(CN2CCO[C@H](COc3cccnc3)C2)cc1 653702243 AUFHMMWSOHFEGS-SFHVURJKSA-N 314.385 2.370 0 1 DEAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1CCO 587656445 KQZDOWOSVUHEAG-UHFFFAOYSA-N 302.280 2.334 0 1 DEAF CCCc1c(O)ccc2c1O[C@](C)([C@H](OC)C(=O)OC)CC2=O 587487141 URNKZUQDSPLZKC-WBVHZDCISA-N 322.357 2.257 0 1 DEAF CCOCc1ccc(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)o1 586903058 LIUZBWWLTGYNNS-UHFFFAOYSA-N 321.358 2.007 0 1 DEAF NS(=O)(=O)c1ccc(CCc2nc3ccc(F)cc3[nH]2)cc1 586929771 JHXOOSUXIDPSRW-UHFFFAOYSA-N 319.361 2.135 0 1 DEAF COc1ccc2c(c1)CC[C@@](N)(c1nc3ccnc(OC)c3[nH]1)C2 587247508 SVUZGTIIVNNSHQ-SFHVURJKSA-N 324.384 2.318 0 1 DEAF COc1ccc(C=O)cc1-c1nc2c(S)nc(S)nc2[nH]1 587785601 CYHIBCQYCDCZHT-UHFFFAOYSA-N 318.383 2.418 0 1 DEAF CN[C@H](c1cccnc1)c1nc2cc3c(cc2[nH]1)OCCCO3 587227226 WZTCXKGAYSEHFW-MRXNPFEDSA-N 310.357 2.428 0 1 DEAF Cc1nn(C)c2nc3ccc(O)cc3c(NCCCN(C)C)c12 169325918 RNSLZFITDRIVDD-UHFFFAOYSA-N 313.405 2.499 0 1 DEAF CCCCCCN1C=N[C@H]2C(=O)NC(Cc3ccccc3)=N[C@H]21 1857571769 CDNNPPWXTFIBEW-SJORKVTESA-N 312.417 2.376 0 1 DEAF COc1ccc(-c2c(CN3CCC(C)CC3)no[n+]2[O-])cc1 1857642961 VDZZWNNLJVWAEN-UHFFFAOYSA-N 303.362 2.216 0 1 DEAF C[C@H]1CN=C(/C=C(\O)c2ccc(Br)cc2)C(=O)N1 101764415 NROHOUZEFIIDQP-QJZKUFFDSA-N 309.163 2.307 0 1 DEAF O=C1C=C(C(F)(F)F)[C@@H]2C=C(NCC(F)(F)F)C=C[C@@H]2N1 101108504 OHBBMILZHVDLCB-CBAPKCEASA-N 312.213 2.195 0 1 DEAF COc1cc(CCCn2ccc(=O)c(O)c2C)cc(OC)c1O 26675400 YIRYYLRRVGSDHF-UHFFFAOYSA-N 319.357 2.218 0 1 DEAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc2c(c1)OCO2 2356300085 ASIFYASGCITDEV-IPYPFGDCSA-N 316.401 2.266 0 1 DEAF Nc1nc(-c2c(F)cccc2F)c(Br)c(=O)[nH]1 29549228 OYYQWQABXDRSTL-UHFFFAOYSA-N 302.078 2.060 0 1 DEAF Cc1nc(CN2CC[C@H]3[C@H]2CCN3c2nncs2)cs1 96083017 YKBDMLNDKOINKN-NEPJUHHUSA-N 307.448 2.156 0 1 DEAF C[C@]12CC(=O)[C@]3(O)c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O 299883928 SFKWNXMCWYTYOQ-KNCCTNLNSA-N 300.354 2.100 0 1 DEAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cnncc2[nH]1 586963406 MXHPMKCJMXQYKF-SNVBAGLBSA-N 302.363 2.400 0 1 DEAF Oc1nc(O)c2ccc(-c3ccncc3Br)nc2n1 587366300 MOWWWEGTCKHGGM-UHFFFAOYSA-N 319.118 2.261 0 1 DEAF COC1=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C[C@@H](C(=O)O)C1 587402332 BPEVOWCXEOVQLH-DYZYQPBXSA-N 317.341 2.306 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1ccc(C(N)=O)s1)[C@@H](C2)C3=O 587449208 FVJORHJAMKLXOR-BJOHPYRUSA-N 315.350 2.344 0 1 DEAF CC(=O)N[C@@H](Cc1nc2cc(N)c(N)cc2[nH]1)c1ccc(C)cc1 587216861 OYOXCFQEHZVEFV-HNNXBMFYSA-N 323.400 2.456 0 1 DEAF COc1ccc(Nc2c(C(N)=O)cnc3c2c(C)nn3C)cc1 13588201 DTKQNTTVBBKPII-UHFFFAOYSA-N 311.345 2.128 0 1 DEAF O=C(/C=C/c1ccc2c(c1)OCO2)NC1=C(C(=O)O)CCCC1 169327838 NIINWNKEWRQTAV-SOFGYWHQSA-N 315.325 2.457 0 1 DEAF O=C1NC(Nc2ccccc2C(=O)O)=N/C1=C\c1ccccc1 5139389 BYEQEQPZPNNGHR-UVTDQMKNSA-N 307.309 2.324 0 1 DEAF CC[C@H](O)c1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](O)C3 2356312879 MACWOJWSUDQSTJ-LKFCYVNXSA-N 320.341 2.016 0 1 DEAF COC(=O)[C@H](COC(C)(C)C)NC(=O)N[C@H](C)c1ccccc1 1654346 QWKUMJVEXZYAAL-OCCSQVGLSA-N 322.405 2.404 0 1 DEAF CCOC(=O)[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(C)C 27559456 TYWWKQFCOVQASG-AWEZNQCLSA-N 316.357 2.055 0 1 DEAF COc1ccc(C[C@@H](O)Cc2ccc(O)c(OC)c2)c(O)c1 2356673499 KBYCDKQJYCDHFN-ZDUSSCGKSA-N 304.342 2.261 0 1 DEAF N[C@@H]1Cc2cccc3c2c(cn3S(=O)(=O)c2ccccc2)C1 95556133 LMESWUCYEXZYAH-CQSZACIVSA-N 312.394 2.304 0 1 DEAF Cn1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)n1 95585094 NCWVNDFDZCITBX-UHFFFAOYSA-N 313.430 2.213 0 1 DEAF C[C@H]1CCCc2c1nc1ncn(N)c(=N)c1c2-c1cccn1C 299858540 DRVBKKNZSHUSPC-JTQLQIEISA-N 308.389 2.070 0 1 DEAF CCCc1c(O)ccc2c1O[C@@](C)(CS(C)(=O)=O)CC2=O 587485934 KWSJTBXFWNKSMM-OAHLLOKOSA-N 312.387 2.113 0 1 DEAF CN(C(=O)NCC(=O)N1CCCC1)c1ccc2cnccc2c1 1772649825 AZXADGSODDMRGK-UHFFFAOYSA-N 312.373 2.003 0 1 DEAF CC(C)CNC(=S)N1CCC(NC(=O)c2ccco2)CC1 13556041 OWVVKXONCJDHKX-UHFFFAOYSA-N 309.435 2.004 0 3 DEAF N[C@@](CCc1ccc2ccccc2c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O 13777334 WAVGZUQUCYUDSB-RLFYNMQTSA-N 313.353 2.275 0 1 DEAF O=C(NCCCN1CCCC1=O)c1cc2c(s1)CSC2 6736758 CMFNTPVCLBMHLS-UHFFFAOYSA-N 310.444 2.237 0 1 DEAF O=C(NC[C@@H]1CCN(C2CCCC2)C1)c1cnn2ccccc12 6739288 HUBNHBCSJUTQMJ-AWEZNQCLSA-N 312.417 2.329 0 1 DEAF O=C(Cn1c(=O)c2cccn2c2ccccc21)N1CCCCC1 6782180 ODAQKSPYFWUFKH-UHFFFAOYSA-N 309.369 2.267 0 1 DEAF CN(C)C(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1 29043338 MTYIMKQNRSISNK-UHFFFAOYSA-N 321.384 2.019 0 1 DEAF Cn1c(=O)c2c(cc(-c3cccc4ccccc34)n2O)n(C)c1=O 29322142 WHNGMMXENLSAGV-UHFFFAOYSA-N 321.336 2.096 0 1 DEAF O=C(O)c1cn2c(c1O)C(=O)N(Cc1cccc(Cl)c1)CC2 28826618 JFNWNZHZNZMNAC-UHFFFAOYSA-N 320.732 2.201 0 1 DEAF CC[C@H]1NC(=O)c2cccnc2-n2c1nc1ccc(C)cc1c2=O 61921403 NYMMNMQMPHROCW-CYBMUJFWSA-N 320.352 2.284 0 3 DEAF O=c1[nH]c2ccccc2n1C1CCN(C2CCOCC2)CC1 34875803 SHKKFEWDVRVDFL-UHFFFAOYSA-N 301.390 2.146 0 1 DEAF CC(=O)OC[C@@H](C)CCC[C@@](C)(O)c1ccc(CO)cc1O 13377544 OODBNKGHLSSSQN-YVEFUNNKSA-N 310.390 2.462 0 1 DEAF biogenic O=[N+]([O-])/C=C1\NC[C@H]2CCC[C@@H]2N1Cc1ccc(Cl)nc1 35079161 VICQWKBCNVNRCF-YTWPQICVSA-N 308.769 2.385 0 1 DEAF CCCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)[C@@H](C)CN2 82212054 ISDKGSFNRYUAGG-NSHDSACASA-N 308.426 2.255 0 1 DEAF CC[C@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)C)[C@H]2CCC(=O)[C@H]2C1 85558420 MOJHSYLNAXIDLC-OXJKWZBOSA-N 307.390 2.163 0 1 DEAF CN1CCN(Cc2c(-c3ccccc3)nc3ncccn23)CC1 473087898 MCLBHPHRGGKPMG-UHFFFAOYSA-N 307.401 2.144 0 1 DEAF Nc1ccc(-c2ccc3nc([C@H](N)C4COC4)[nH]c3c2)cc1N 587255467 HCTBJCHVKLDBRQ-MRXNPFEDSA-N 309.373 2.041 0 1 DEAF COC(=O)c1cc2[nH]c(-c3cccc(CN)c3)nc2cc1OC 587246743 MONXROIRMANDHB-UHFFFAOYSA-N 311.341 2.484 0 1 DEAF Cc1c(O)ccc2c1[C@@H](c1ccsc1C=O)N[C@H](C(=O)O)C2 963475002 YLXMGQUKSUTXIL-XHDPSFHLSA-N 317.366 2.263 0 1 DEAF CN(C)C1(C(=O)NCCOc2ccccc2)Cc2ccccc2C1 12003822 QOCKPQFZQZPJDQ-UHFFFAOYSA-N 324.424 2.281 0 1 DEAF OC[C@@H](O)CNc1cc(-c2ccc(O)cc2)nc2ccccc12 13818397 OCDQOOXHPQCUTG-AWEZNQCLSA-N 310.353 2.373 0 1 DEAF CC(=O)O[C@@H]1CC(=O)[C@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3C2=C1C 2356402602 LZTSPGWUSNRINZ-WKCYDYLNSA-N 306.358 2.185 0 1 DEAF Cc1cccn2c(O)c(C(=O)N[C@H]3CCCC[C@H]3C)c(=O)nc12 10166613 PRPHESFXUJNUOQ-PWSUYJOCSA-N 315.373 2.017 0 3 DEAF CC(C)=CCCC(C)=C[C@@H]1OC(=O)C[C@]12C[C@H](O)[C@H](O)CC2=O 2356597785 UPYNJRPEKOAWTJ-OAOQPFQOSA-N 322.401 2.066 0 1 DEAF COc1ccc2c(c1)[C@H](O)[C@@H]1NCCc3cc4c(c-2c31)OCO4 14618032 FNIMTHKEVAWLQL-SJORKVTESA-N 311.337 2.325 0 1 DEAF biogenic CCCCN1N=C(C(=O)c2ccccc2N)C[C@H]1C(=O)OCC 40915335 NQNMTRSTEYEOGI-HNNXBMFYSA-N 317.389 2.245 0 1 DEAF O=[S@@](Cc1nc2cc3c(cc2[nH]1)OCCCO3)CC1CC1 586959741 PTMMJSZUNFEFCL-OAQYLSRUSA-N 306.387 2.383 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Cl)nc(N)n1C)O2 587380570 WICRAGKSQNYLPE-SNVBAGLBSA-N 306.753 2.253 0 1 DEAF N[C@H](c1ccsc1)c1nc2nc(Br)c[nH]c-2n1 587024636 DCNLILXHYVHWAV-SSDOTTSWSA-N 310.180 2.177 0 1 DEAF Oc1nncc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587075653 GLFYTIYOCNEGDH-LLVKDONJSA-N 315.720 2.329 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@]1(Cl)CCOC1=O)O2 587375652 NOZBZSDYKDBRFC-CABCVRRESA-N 309.749 2.226 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnn(-c3cnccn3)c1)O2 587392614 UBUOIZQEGUKJNE-OAHLLOKOSA-N 321.340 2.259 0 1 DEAF Fc1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1Br 586909010 DIMJSRNMUMCANU-SSDOTTSWSA-N 315.142 2.422 0 1 DEAF COc1ccc2c(c1)[C@H](N1CCN(C(=O)C(C)C)CC1)CC2 13488639 LGEAAKLZEDQCKA-QGZVFWFLSA-N 302.418 2.483 0 1 DEAF Ic1cncc([C@@H]2C[C@H]3CC[C@@H]2N3)c1 13609740 IVUVTGPUTWVVQB-VWYCJHECSA-N 300.143 2.294 0 1 DEAF COC(C)(OC)c1nc(N)nc(N)c1-c1ccc(Cl)cc1 169342118 UVLBORMXVRKBFE-UHFFFAOYSA-N 308.769 2.427 0 1 DEAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cccc(OC)n1 169368415 LIFSDZGKXFGCCE-CPRUITISSA-N 314.385 2.129 0 1 DEAF CN1CCN(CCC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1 1857768685 JNCXXOIOLIJJGR-HDMKZQKVSA-N 308.466 2.382 0 1 DEAF COC(=O)Nc1nc2cc(C(=O)Nc3nccs3)ccc2[nH]1 26027285 UPSDJVUARPUUJG-UHFFFAOYSA-N 317.330 2.450 0 1 DEAF COc1cc(Br)c2c(c1)C(=O)[C@H](n1ccnc1)CO2 27407054 LENDZKXYIUSZEQ-LLVKDONJSA-N 323.146 2.471 0 1 DEAF COc1cc2c(cc1O)C(=O)C[C@@H](C(=O)Nc1ccccc1)O2 28467565 HGOGBZPCRZSMQK-INIZCTEOSA-N 313.309 2.373 0 1 DEAF N[C@@H](C(=O)N1CCC[C@H]1C(=O)c1nccs1)C1CCCCC1 28394408 KXWKRWBNMCIPAV-QWHCGFSZSA-N 321.446 2.224 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@@H](O)C=C1C 2356627513 LCWPLRGURNGJEW-GAUGTXIDSA-N 308.374 2.143 0 1 DEAF COc1c(O)cc2c(c1OC)CN1CC[C@@]23C=C[C@H](OC)C[C@@H]13 14417722 FADGQBPUPGSTJB-POHZPAGDSA-N 317.385 2.210 0 1 DEAF biogenic CCOc1nc(S(=O)(=O)c2ccc(C)cc2)cc(O)c1F 40379661 TYAGYFKXKPFXOC-UHFFFAOYSA-N 311.334 2.466 0 1 DEAF NC(=O)c1sc2nc[nH]c(=O)c2c1-c1ccc(Cl)cc1 96929461 AYICYWDMKPRXRT-UHFFFAOYSA-N 305.746 2.404 0 1 DEAF O=C1OC[C@H](Cc2cc(O)ccc2O)[C@H]1Cc1cccc(O)c1 95620813 OUWRXHXCIKQNEC-XJKSGUPXSA-N 314.337 2.378 0 1 DEAF endogenous,in-man Nc1nc2cc3c(cc2s1)CCN(Cc1cnco1)CC3 95584203 NMJMSKLEZGNFJH-UHFFFAOYSA-N 300.387 2.467 0 1 DEAF O=C(c1ccco1)N1C[C@@H]2[C@H](CCCN2CC2CCOCC2)C1 299843380 QXAVGKNTRGHUGZ-HZPDHXFCSA-N 318.417 2.243 0 1 DEAF NC(=O)c1ccc2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c2c1 587156078 LPFFTDKDSCCBHI-DIFFPNOSSA-N 310.332 2.142 0 1 DEAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2ccc(C(N)=O)cc2[nH]1 587164590 XCZYLGOGLGQTHJ-HNNXBMFYSA-N 312.348 2.452 0 1 DEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(C)cc(Br)c2[nH]1 587234433 GBKUXRJFAIDWBS-HTQZYQBOSA-N 308.179 2.483 0 1 DEAF Oc1nc(O)c2ccc(-c3cc(Br)ccn3)nc2n1 587365571 DWVPXMJOUHMOQC-UHFFFAOYSA-N 319.118 2.261 0 1 DEAF CON(C)C(=O)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587514415 XADXGHCGYWRMAP-QGZVFWFLSA-N 303.358 2.309 0 1 DEAF CCCCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1 5838558 KMYNACROKQZKCW-UHFFFAOYSA-N 323.222 2.080 0 1 DEAF N[C@@](CCC1C2CC3CC(C2)CC1C3)(C(=O)O)[C@H]1C[C@@H]1C(=O)O 13777353 UPIUQZQOCPMKHT-SRSIYHQISA-N 321.417 2.342 0 1 DEAF Cc1cc(OC[C@@H]2CCO2)cc(C(=O)Nc2ccc(F)cn2)n1 1857612595 HZPAZQPTLWDCSW-LBPRGKRZSA-N 317.320 2.344 0 1 DEAF CCOC(=O)[C@@H](C)NC(=O)c1noc2c1CCc1sccc1-2 9642624 WRJQCBLQYFEDAC-MRVPVSSYSA-N 320.370 2.183 0 1 DEAF CC(=O)O[C@@H]1CC=C2CC(=O)[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]21C 2356383931 FIJRDFAJYORCOE-RTNSRKOKSA-N 306.358 2.185 0 1 DEAF O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 29126970 DZOSFVGASVRXRK-BKUVIOGVSA-N 311.259 2.372 0 1 DEAF COc1cc(O)ccc1CCNC(=O)C=Cc1ccc(O)cc1 2356535624 FADKCPNHKVEUDT-UHFFFAOYSA-N 313.353 2.479 0 1 DEAF C[C@@H]1CCCCN1c1nc(N2CCOCC2)c2ccncc2n1 49037559 VMBUXIQZOODDFD-CYBMUJFWSA-N 313.405 2.240 0 1 DEAF N#Cc1cccc(-c2c[nH]c3ncnc(N4CCC[C@@H](N)C4)c23)c1 224888301 GCHHHYMKNXQPDG-CQSZACIVSA-N 318.384 2.424 0 1 DEAF C[C@H]1CC2=C(COC(=O)C2)[C@H](c2cccc3c2CCOC3=O)O1 138619741 QOJREGNIFUJIKR-BTDLBPIBSA-N 314.337 2.493 0 1 DEAF CNC(=O)N(CCCN(C)C)c1ccc(-c2cn[nH]c2)cc1 299862123 JFEOXRGEOATFAC-UHFFFAOYSA-N 301.394 2.174 0 1 DEAF N=C(N)c1ccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2c1 587968851 GOLWNAXVWFYPKY-OXDXGRPXSA-N 308.385 2.494 0 1 DEAF OC1(c2nc3cc(Br)c(F)cc3[nH]2)CCOCC1 586913640 OJAQJYSIFHCSPJ-UHFFFAOYSA-N 315.142 2.463 0 1 DEAF CCS(=O)(=O)c1ccc2nc(C3CC4(COC4)C3)[nH]c2c1 586915417 MHHXGSFSKDSUIY-UHFFFAOYSA-N 306.387 2.251 0 1 DEAF O=C(O)COCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587563607 VLKPQISTHBNWHV-UHFFFAOYSA-N 310.309 2.395 0 1 DEAF COc1cccc(OCc2cc(C(=O)NC3CCC3)n[nH]2)c1 12316615 OFJWKUPUVMDJEN-UHFFFAOYSA-N 301.346 2.280 0 1 DEAF CC1=C[C@H](O)[C@@H]2C[C@H](CO)C[C@H](C)[C@H]2[C@@H]1C=CC=CC(=O)O 2356416180 KUVSXNIEVWRYCQ-BLVXYGRQSA-N 306.402 2.391 0 1 DEAF CCC(=O)[C@H](C(=O)OC)[C@H](CCc1ccccc1)NC(=O)OC 8860572 ZGJOXRRAVYKUJV-DZGCQCFKSA-N 321.373 2.112 0 1 DEAF COC(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1 29043153 YXJOEDSXWADFTF-UHFFFAOYSA-N 308.341 2.104 0 1 DEAF OC[C@H]1CC[C@@H](n2cnc3c(NC4CCCC4)ccnc32)O1 27318002 GPJWNZKHYBTVFX-OCCSQVGLSA-N 302.378 2.456 0 1 DEAF CCCCNC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(OC)cc1 61904030 VHCKNKWZFODBQR-SFHVURJKSA-N 318.417 2.145 0 3 DEAF COc1ccc(-c2noc(C(=O)N3CCC3)c2[C@@H](C)O)cc1 2356542113 UFXCCEKNGPQFJS-SNVBAGLBSA-N 302.330 2.249 0 1 DEAF Cc1ccc(/C=C2\NC(=S)N(CN3CCCCC3)C2=O)cc1 33493213 VSCQZVWKBPYRBS-PTNGSMBKSA-N 315.442 2.496 0 1 DEAF Cc1ccc(-c2nc(C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 82074734 PYVOOHMYEMQGLM-CYBMUJFWSA-N 313.357 2.049 0 1 DEAF C[C@H]1CCCCN1c1n[n+](=O)c2cc3c(cc2n1O)CCC3 95578289 ZUYCWTRFKTWJSX-NSHDSACASA-N 301.370 2.056 0 1 DEAF CCOC(C)(OCC)C(=O)n1ncc2ccc(Cl)cc2c1=O 587652550 UUQSCJPWOUGBJP-UHFFFAOYSA-N 324.764 2.479 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C(C)(C)n1cncn1)O2 587391052 KGQWWBYOSCLMBZ-INIZCTEOSA-N 300.362 2.328 0 1 DEAF Brc1cnc2c(-c3nc4cccnc4[nH]3)cnn2c1 587008129 HTZPQRODYDSVKR-UHFFFAOYSA-N 315.134 2.430 0 1 DEAF O=C(NCc1ccc(Cl)cc1CO)[C@H]1COc2ncccc21 1772638249 YEKAADQJGPRWQG-AWEZNQCLSA-N 318.760 2.020 0 1 DEAF CN(C)CCc1c[nH]c2ccc(Cc3nc(N)ns3)cc12 13827497 BEDGPDAVDXHRMR-UHFFFAOYSA-N 301.419 2.297 0 1 DEAF NCc1cc(=O)c2ccc(-c3cn(-c4ccccc4)nn3)cc2o1 1857569058 XKKMTPJTNVXPTB-UHFFFAOYSA-N 318.336 2.499 0 1 DEAF COc1cc(O)c(OC)c2c1C(=O)[C@H](O)[C@@H](c1ccccc1)O2 730628 HYJUDFUDRHMLNZ-LSDHHAIUSA-N 316.309 2.087 0 1 DEAF biogenic Nc1nc(NC2CCNCC2)sc1C(=O)c1cccc(F)c1 71329265 HPQKSLQZUSVAHA-UHFFFAOYSA-N 320.393 2.259 0 1 DEAF CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1cccc(C)c1 36387763 QSMSANFAYQGRTR-UHFFFAOYSA-N 300.362 2.452 0 3 DEAF Cc1cc(C(=O)NCC(C)C)c2c([C@@H]3CCCN3)noc2n1 71995663 VKMIFAJNMDJNHN-LBPRGKRZSA-N 302.378 2.342 0 1 DEAF COc1c(O)cc2c(c1O)C(=O)[C@@H]([C@@H](O)c1ccccc1)CO2 14758445 HQZPRVYXHWQSHG-YGRLFVJLSA-N 316.309 2.031 0 1 DEAF biogenic COC1CCN(c2nc(N)nc3[nH]c4ccc(O)cc4c23)CC1 221375191 CYQRLVAWYHVREG-UHFFFAOYSA-N 313.361 2.014 0 1 DEAF Cc1ccc(C(=O)N2CCO[C@@H](C3=CCCN(C)C3)C2)cc1 49089550 QEEAFOYNFWSWBQ-QGZVFWFLSA-N 300.402 2.098 0 1 DEAF CCN(CC)CCCOc1ccc(=O)n(-c2ccccc2)n1 653857010 JXKRQDOEJDBDJI-UHFFFAOYSA-N 301.390 2.343 0 1 DEAF O=c1c2cc(Cl)ccc2cnn1C(=S)NCC(F)(F)F 587652233 YXLHJKBJLJPBSJ-UHFFFAOYSA-N 321.711 2.335 0 1 DEAF COc1ccc(-c2nc3nc(O)nc(O)c3cc2C)cc1OC 587559960 QUFNBVOEBOXSGT-UHFFFAOYSA-N 313.313 2.429 0 1 DEAF O=C1C[C@@]2(c3ccccc3-c3ccc(Cl)cc32)S(=O)(=O)N1 13446556 KOBIEHVHJRAJOC-HNNXBMFYSA-N 319.769 2.414 0 1 DEAF COc1c2c3c(c4c1OCO4)-c1ccccc1[C@@H](O)[C@H]3NCC2 15265647 INJOIUDEEULGCE-LSDHHAIUSA-N 311.337 2.325 0 1 DEAF biogenic CCOc1ccccc1CNC(=O)c1nn2c(C)ncc2s1 207155057 BYWBSIVRCSZNJP-UHFFFAOYSA-N 316.386 2.428 0 1 DEAF COCCN(C(=O)c1ccccc1OC)c1nnc(C)s1 4985251 WMPSTYZLQQAHJH-UHFFFAOYSA-N 307.375 2.148 0 3 DEAF COCCO/C(O)=C1\C(C)=Nc2ncnn2[C@H]1c1ccccc1 101499960 BRDUNNLBQPTZRV-MRPLLJTBSA-N 314.345 2.406 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N1CCc2ccccc2[C@@H]1C(=O)O 29562359 RQNJZJWVHWXXPD-QMTHXVAHSA-N 321.398 2.113 0 1 DEAF CCC(CC)CNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12 58604097 CBBYAUBNLOWPPV-LBPRGKRZSA-N 310.419 2.354 0 1 DEAF CCOc1ccc(CNc2nc3nc(CC)cc(O)n3n2)cc1 21178328 IOUPDQZXYGKHSD-UHFFFAOYSA-N 313.361 2.403 0 1 DEAF COc1ccc(OC)c(-c2noc(NCCN3CCCC3)n2)c1 21630514 ZRYYLICQRIYYNH-UHFFFAOYSA-N 318.377 2.262 0 1 DEAF C[S@@](=O)CCn1c(=N)sc2cc(OC(F)(F)F)ccc21 101468165 LRGODYPLNAVOAD-FQEVSTJZSA-N 324.349 2.459 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N1C[C@H]2CCCC[C@@H]2[C@@H]1C(=O)O 28109531 FDPJYNQIWCWYSE-FOUMNBMASA-N 313.419 2.004 0 1 DEAF COc1cc(/C=C/[C@H]2O[C@H](OC)[C@@H]3OC(C)(C)O[C@H]23)ccc1O 29124851 DBEVYAHHUXBPPJ-GYQUJDBQSA-N 322.357 2.305 0 1 DEAF CCc1nc(N)nc(N)c1-c1ccc(Cl)c(NCN(C)C)c1 27548627 OYIQCUZIBFZHLH-UHFFFAOYSA-N 320.828 2.455 0 1 DEAF COC1=C2OC(=O)c3ccc4cc(OC)cc(c4c32)O[C@@H]1O 15121600 SLLNICLXDLPKRQ-INIZCTEOSA-N 300.266 2.045 0 1 DEAF biogenic CCOc1ncccc1-c1cncc2sc(C(N)=O)c(N)c12 621431262 UQFXURVXRQQCCH-UHFFFAOYSA-N 314.370 2.438 0 1 DEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(=O)O)N1 587825458 DKYLPHGRIGCLNS-QTTZVWFDSA-N 302.143 2.422 0 1 DEAF Cc1cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2cc1C 586923880 ZXQXTDPFKWWUTP-UHFFFAOYSA-N 318.402 2.028 0 1 DEAF COc1ccc(C)cc1C(=O)CCc1nc2c(N)ncnc2[nH]1 587787296 MZOHOJIOKWGZIF-UHFFFAOYSA-N 311.345 2.068 0 1 DEAF C[C@@H](SCc1ccccc1)c1nc2c(O)nc(N)nc2[nH]1 586961733 LIQVFPLCHVKBJS-MRVPVSSYSA-N 301.375 2.635 0 1 DEAF CC(=O)[C@H]1CCCC[C@@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963470946 MJOYIPLCNBOMNM-QWQRMKEZSA-N 317.385 2.274 0 1 DEAF C/C=C(\C)[C@H](O)[C@@H](C)/C=C\[C@H](O)[C@@H](C)c1cc(O)cc(=O)o1 13307635 FDSYJSBLPXPUKP-LPCIGBHESA-N 308.374 2.329 0 1 DEAF in-man COc1ccc(-c2cncc(C(=O)[C@H]3CCN(C)C3=O)c2)cc1 205747530 QXUFOWUJNKCNEE-MRXNPFEDSA-N 310.353 2.418 0 1 DEAF c1cnc2c(c1)Sc1ccncc1N2CCN1CCOCC1 1857758221 MXBDEPGPESOEDT-UHFFFAOYSA-N 314.414 2.412 0 1 DEAF CC(C)c1cc(C=O)c2c(c1O)O[C@H](O)[C@@H]1C[C@@H](O)CC[C@@]21C 2356368746 NQMPCAOCQZDOHD-OMQYWYNVSA-N 320.385 2.458 0 1 DEAF CCN1C(=O)CCC[C@H]1C(=O)NCc1ccc(F)cc1Cl 58591929 QEPQMYBPNDMUCJ-ZDUSSCGKSA-N 312.772 2.496 0 1 DEAF O=C(c1ccc(-c2cccnc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1 103257321 FSIJQAUDQCEFDD-GASCZTMLSA-N 307.397 2.430 0 1 DEAF CCCCC[C@@H]1O[C@H](C[C@@H]2OCc3c(O)cccc32)[C@H](O)[C@@H]1O 2356512845 HATQJIUAKKJSOC-AVEIZBFRSA-N 322.401 2.423 0 1 DEAF COC(=O)[C@@H](Cc1ccc(OCC=C(C)C)cc1)NC(C)=O 38603576 RPQFJXKTLAVARI-MRXNPFEDSA-N 305.374 2.252 0 1 DEAF CC[C@@]12CCCN3C(=O)C(=O)[C@H]4c5ccccc5N(C(=O)CC1)[C@]432 138614544 YGHNHIQMRLVAJP-LZQZEXGQSA-N 324.380 2.208 0 1 DEAF COc1cncc(N2CCc3nc(NC(C)=O)sc3C2)c1 143483738 BJLFVHWVPYZOBS-UHFFFAOYSA-N 304.375 2.068 0 1 DEAF in-vitro CC(C)C(=O)O[C@H]1C[C@@H]2N[C@H](C1)C[C@H]2OC(=O)c1ccccc1 238748218 GIBVDAVQIQFCDX-LVQVYYBASA-N 317.385 2.304 0 1 DEAF COC(=O)c1cc2[nH]c(-c3cc(Cl)c(OC)cn3)nc2cn1 587065110 TYHZOVZPPAFQOM-UHFFFAOYSA-N 318.720 2.469 0 1 DEAF COC(=O)[C@@H](OC)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587520791 FUXAVDUJSYJJAP-SJLPKXTDSA-N 318.369 2.477 0 1 DEAF COc1cc(-c2nc3c(Cl)ncnc3[nH]2)cc(OC)c1O 587787091 ZJBSGOZHQAABFK-UHFFFAOYSA-N 306.709 2.396 0 1 DEAF COC(=O)c1ccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2n1 586884426 HVXUATMRHYLYHE-VWYCJHECSA-N 311.341 2.383 0 1 DEAF O=C(O)CCCn1nc(-c2cccnc2)c2ccccc2c1=O 13600584 TWAUMQQSPXJBGS-UHFFFAOYSA-N 309.325 2.323 0 1 DEAF Cc1oc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1Br 169711275 CHZBZKYOPMCQHO-AOOOYVTPSA-N 313.195 2.032 0 1 DEAF Cn1ncc2c1CC[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O 1857542398 YGZYVSXXPMBBFJ-VHSSKADRSA-N 306.369 2.482 0 1 DEAF O=C(O)c1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] 101527743 AGQZBFBTGVGTMY-UHFFFAOYSA-N 316.700 2.125 0 1 DEAF CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccc(O)cc1 103639686 FGEWXTJMPQRQBT-NXXVSJRMSA-N 300.318 2.485 0 1 DEAF CN1C2=N[C@@H]3C=CC=C[C@@H]3C2=C(NCCCN)c2ccccc21 103159121 HBJXIOLROYQESO-DZGCQCFKSA-N 306.413 2.309 0 1 DEAF CCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3)c2n1 100446278 CKWZTVSSDLNIRW-UHFFFAOYSA-N 311.341 2.104 0 3 DEAF CCN(C)Cc1cc(OC)c2c3c(c(=O)[nH]c2c1)CCCN3 118734782 LBWLWOBFOPJIJK-UHFFFAOYSA-N 301.390 2.347 0 1 DEAF O[C@@H]1[C@H]2C[C@@]34CCCN5C[C@H]1[C@@]1(c6ccccc6N[C@]21CC3)[C@@H]54 257474800 LMSFMPCZKLFSAS-WXNQMTLBSA-N 308.425 2.358 0 1 DEAF C/C=C1/CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@H]2C[C@H]1[C@H]3[C@@H]5O 257561314 VBEQZFNVRMPLSM-XAODYMETSA-N 308.425 2.156 0 1 DEAF COc1ccc(CSc2nc3c(O)nc(N)nc3[nH]2)c(F)c1 653876538 BEPYKLJEDUOZIK-UHFFFAOYSA-N 321.337 2.081 0 1 DEAF Cc1nc2nc(O)nc(O)c2cc1Cc1ccc2c(c1)OCO2 587562462 BDCLIDYEVKGZEU-UHFFFAOYSA-N 311.297 2.064 0 1 DEAF CC[C@]1(Cc2nc3c[nH]c(=N)[nH]c-3n2)CC(=O)c2ccccc2C1 587959072 CGXCTWRRFGBCAF-GOSISDBHSA-N 321.384 2.485 0 1 DEAF NC(=O)c1cccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c12 587968834 GKIWHTYSKBIVFB-GNBKPXKDSA-N 309.369 2.309 0 1 DEAF CCn1ncc(C2=NO[C@@H](C(=O)Nc3cccc(O)c3)C2)c1C 5053395 XPQMBSVWFRCQFT-OAHLLOKOSA-N 314.345 2.049 0 3 DEAF CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](C)C(=O)N21 205856172 AORFJRDEHPKMGH-RLCCDNCMSA-N 323.396 2.447 0 3 DEAF CO[C@@H]1CCN(C)[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc42)[C@@H]13 205752813 YJQCCPULUOYKEZ-FXBSTXGRSA-N 300.402 2.059 0 1 DEAF CC(C)OC(=O)C1=C(C(F)(F)F)NC(=O)N[C@@H]1c1ccoc1 1857584465 FZSVODWDOFCVKR-SECBINFHSA-N 318.251 2.402 0 1 DEAF COc1ccc(CC(=O)O[C@H]2CCC[C@@H]3COC(=O)[C@@H]32)cc1 103216742 MHFBXRUPFJEGMZ-INWMFGNUSA-N 304.342 2.123 0 1 DEAF Nc1ccc(C2=CN3C(=O)c4ccccc4NC(=O)[C@@H]3C2)cc1 28714152 DDMAVFBLENIEAJ-INIZCTEOSA-N 305.337 2.477 0 1 DEAF Nc1nc(-c2ccc3ccccc3n2)c(Br)c(=O)[nH]1 29546270 LGHDBOHUHVQUQU-UHFFFAOYSA-N 317.146 2.330 0 1 DEAF CCc1cc(NCC(=O)Nc2ccccc2O)c(=O)[nH]c1C 28012631 ORJAKQOWNWADOY-UHFFFAOYSA-N 301.346 2.002 0 1 DEAF CC[C@H](C)C(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)=C(O)O 69488206 JEAFINUQKJHGRK-GXFFZTMASA-N 317.389 2.485 0 1 DEAF endogenous,in-vitro CC(C)Cc1n[nH]c2c1CN(c1nnnn1-c1ccccc1)CC2 23505014 ZBCHGBQJYHZRKY-UHFFFAOYSA-N 323.404 2.147 0 1 DEAF COc1cc2c(c(O)c1OC)C(=O)[C@@H](O)[C@@H](c1ccccc1)O2 2356479703 AIGSRZAEUVTPPQ-HZPDHXFCSA-N 316.309 2.087 0 1 DEAF COc1cccc([C@H](CN2CCNCC2)C2(O)CCCCC2)c1 40895231 UMSMPSYOGHOLME-SFHVURJKSA-N 318.461 2.379 0 1 DEAF in-vitro COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 40670681 IEBITTOKLTXHMN-KJGQSVJNSA-N 313.397 2.179 0 1 DEAF Cc1ccc(OCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1 587565825 UTIBAAASCGYAHZ-UHFFFAOYSA-N 317.370 2.098 0 1 DEAF COC(=O)c1cc2[nH]c(C3CCC(N)CC3)nc2cc1OC 587256900 ULOXDUYDOBWEBJ-UHFFFAOYSA-N 303.362 2.343 0 1 DEAF COC(=O)c1ccnc2[nH]c([C@@H](N)c3ccc(F)cc3F)nc12 587148904 BMGBUZNZIDQUMA-NSHDSACASA-N 318.283 2.071 0 1 DEAF COC(=O)C(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587527143 WHBJACOEDLESRT-GOSISDBHSA-N 316.353 2.422 0 1 DEAF CCOC(=O)c1cnc(SC)n2nc(-c3ccco3)nc12 169116383 FYVFQKPIXSURSP-UHFFFAOYSA-N 304.331 2.283 0 1 DEAF N[C@H]1CCN[C@H]([C@@H]2COC(c3ccccc3)(c3ccccc3)O2)C1 169329374 PCJQCKMOFICROT-FHWLQOOXSA-N 324.424 2.382 0 1 DEAF N[C@H](C[C@H](Cc1ccccc1-c1ccccc1)C(=O)O)C(=O)O 13491572 AFEYVUUHGVBWPO-GOEBONIOSA-N 313.353 2.399 0 1 DEAF CCCOc1ccc(C(=O)OC[C@H](O)CNC(C)(C)C)cc1 25970905 CNJAICHTXNOWGW-CQSZACIVSA-N 309.406 2.381 0 1 DEAF COC(=O)[C@@H]1[C@@H](C(=O)NCCCc2ccccc2)[C@H]2C=C[C@H]1C2 102807227 JPZIIDWLXKLHRX-QAETUUGQSA-N 313.397 2.347 0 1 DEAF O=S(=O)(Cc1ccc(Cl)cc1)NCCCc1c[nH]cn1 26831349 YOTUPGZGRBRVHY-UHFFFAOYSA-N 313.810 2.115 0 1 DEAF C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@H]1C[C@H](O)C2 2356509279 KDTNSGQADCHOAV-FYENGYQGSA-N 322.445 2.045 0 1 DEAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1OC 14642712 INGGXWWOTDZRPX-DYVFJYSZSA-N 318.325 2.152 0 1 DEAF biogenic OCCCNc1nc(-c2ccccn2)nnc1-c1ccccc1 95567000 ZWQHKUKLAHMVNA-UHFFFAOYSA-N 307.357 2.395 0 1 DEAF 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315.394 2.290 0 1 DEAF COC(=O)[C@@H]1[C@H](OC(=O)c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C 36177178 JRPRINGETIYVSV-YJNKXOJESA-N 321.348 2.007 0 1 DEAF CC(=O)O[C@@H]1C=C[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@@H]3C1 13410552 YEIGSYFTXGPBIB-FSPWUOQZSA-N 313.353 2.133 0 1 DEAF biogenic COc1cc(O)c2c(c1[C@@H]1CC=C(C)C(=O)O1)[C@H](O)CCC2=O 85995759 FDOKRZJSXORGSF-PWSUYJOCSA-N 318.325 2.345 0 1 DEAF Cc1cc(CCCNc2cc(Cl)cn3c(=O)[nH]nc23)ccn1 96907541 RMKWXWRSMUTBAX-UHFFFAOYSA-N 317.780 2.424 0 1 DEAF N[C@H]1CC[C@@H]1c1nc2cccc(I)c2[nH]1 587245986 ARMPAJWZKZHODJ-XPUUQOCRSA-N 313.142 2.372 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCCNC(=O)C1CC1)O2 587387594 QJYNGKUJMQDWMU-GFCCVEGCSA-N 302.374 2.217 0 1 DEAF COc1cc2c3c(c1)O[C@]1(CCCC[C@@H]1CNC=O)[C@@H](C2)C3=O 587432346 KRYYVYWNHSPMIS-IAISJRAMSA-N 315.369 2.118 0 1 DEAF CC(=O)[C@H](Cc1ccccc1)c1ccc2c(O)nc(O)nc2n1 587561172 MEOPAGOJWOAMNB-ZDUSSCGKSA-N 309.325 2.351 0 1 DEAF CCS(=O)(=O)c1ccc2nc(COC(F)(F)F)[nH]c2c1 587125113 POYSYKCYRUHZGH-UHFFFAOYSA-N 308.281 2.393 0 1 DEAF COc1ccc(C[C@H](C)c2nc3c(N)ncnc3[nH]2)cc1OC 587927385 TXVGDWRDEYLYDP-VIFPVBQESA-N 313.361 2.299 0 1 DEAF CC(C)(C)NC[C@H](O)c1ccc(O)c([C@@H](O)CNC(C)(C)C)c1 169346296 WZYNQTSYOVSAGZ-HOTGVXAUSA-N 324.465 2.235 0 1 DEAF Cc1cccc(Cn2cc(COC(=O)N3CCCC3)nn2)c1 203463181 HOWISOVSOXEPOE-UHFFFAOYSA-N 300.362 2.367 0 3 DEAF CCOC(=O)C1=C(C)[C@H](c2ccccc2OC)NC(S)=N1 8665923 VAPHUFPPMTWBID-GFCCVEGCSA-N 306.387 2.462 0 3 DEAF CC(=O)O[C@@H]1[C@H](C)C[C@@]23[C@H]4CCCN2CCC[C@@H]3[C@H]1CC4=O 2356527056 UYCTWNLAFGDBDF-JEWGZVGMSA-N 305.418 2.408 0 1 DEAF CC(=O)OCC1=C2CCC(C)=CC[C@H](O)C(C)=C[C@@H]2OC1=O 2356539138 DSMOADJYFRMMKC-HOTGVXAUSA-N 306.358 2.209 0 1 DEAF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](O)[C@H](O)CC2=O 28568103 UPYNJRPEKOAWTJ-LDNVJGTESA-N 322.401 2.066 0 1 DEAF COCCCN1CC(C(=O)OC)=Cc2cc([N+](=O)[O-])ccc21 210501899 QSWPNWUAXAIXQX-UHFFFAOYSA-N 306.318 2.008 0 1 DEAF CCOC(=O)/C=C/c1c(Oc2ccc(C)cc2)nc[nH]c1=O 72177539 PADARNAVOBRVOT-CMDGGOBGSA-N 300.314 2.447 0 1 DEAF Cc1cc(=O)cc2c3c1[C@@H]1O[C@H]4[C@H]5OC(=O)[C@@](CC2)([C@@H]4C)[C@@H]3[C@H]51 148147645 QNJIIOHVULPMRL-RGEUOXDWSA-N 310.349 2.016 0 1 DEAF CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(O)c2)cc1 96258182 ODQAKMDFSMGWEH-UHFFFAOYSA-N 323.356 2.166 0 1 DEAF CC[C@H]1CCCCN1CCCNC(=O)[C@H]1CCC(=O)N1C(C)C 248162525 MGRYODOYTBAHBE-JKSUJKDBSA-N 323.481 2.157 0 1 DEAF CCOC[C@H]1CC[C@H]2[C@@H](CCN2C(=O)c2ccncc2F)O1 299842300 FSWXNZODGZQOIH-BYCMXARLSA-N 308.353 2.019 0 1 DEAF COc1cc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c2cn1 587094270 OMOFEWCXWOUUIS-LURJTMIESA-N 302.256 2.096 0 1 DEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnn[nH]1 587594108 KHEMYJVBBQOLKW-CJNGLKHVSA-N 309.281 2.213 0 1 DEAF NC(=O)/C=C\c1c[nH]c2ncnc(OCc3cccc(F)c3)c12 1772650014 KFTLSWHJVMUFGV-PLNGDYQASA-N 312.304 2.175 0 1 DEAF CC(C)NC(=O)N1C[C@H](F)[C@@H](OCc2nc3ccccc3o2)C1 2356302507 XFAFEHLCNKKYRQ-FZMZJTMJSA-N 321.352 2.485 0 1 DEAF CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccccc1Cl 3814906 GZLIYLWITBUHLE-UHFFFAOYSA-N 314.780 2.479 0 1 DEAF COc1cccc2c1CCN(C1C[C@H]3CC[C@H](C1)N3C)C2=O 101761820 KNIJHRVMPDLGPF-CHWSQXEVSA-N 300.402 2.319 0 1 DEAF Cc1ccc(-c2nc3cc(C(=O)N4CCCC4)cc(N)n3n2)o1 26989685 QVRSZXUDBPGDHB-UHFFFAOYSA-N 311.345 2.116 0 1 DEAF CC(=O)O[C@@H]1[C@H](C)C[C@@]23[C@@H]4CCCN2CCC[C@H]3[C@H]1C[C@@H]4O 2356696575 GINOADVIBBPBEW-HFFDDPIYSA-N 307.434 2.200 0 1 DEAF OC[C@@H]1CN=C(c2nn(Cc3ccccc3)c3ccccc23)O1 73198062 MZNREPZNJPXESJ-AWEZNQCLSA-N 307.353 2.222 0 1 DEAF CO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C/1CO 85543782 GWVYOWBVTVOJQJ-ZIKWLIONSA-N 324.417 2.145 0 1 DEAF COc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1 82150242 WDHURAYIGFIVSN-PQMHYQBVSA-N 306.387 2.166 0 1 DEAF CC(=O)OC[C@@]1(O)CC[C@@H]2[C@H]3[C@H]1CC[C@@]3(C(=O)O)CC2(C)C 84154474 OXEKRCITAJZJEQ-XRQSXFTLSA-N 310.390 2.218 0 1 DEAF biogenic,in-vitro CCOCCOCc1nc2ccc(CC(=O)OCC)cc2[nH]1 587778286 JKRJDXULPURGAT-UHFFFAOYSA-N 306.362 2.222 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cnc4cnccn14)[C@@H](C2)C3=O 587437294 XFCWJAXQACVGNI-GTNSWQLSSA-N 307.309 2.227 0 1 DEAF CCOC(=O)[C@@H](C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443165 URSSNXJUOKRHRU-KSYCPYKJSA-N 304.342 2.401 0 1 DEAF COc1cc2nc(CNC(=O)c3cscn3)[nH]c2cc1F 587027420 CMRPAMDQXVFTEP-UHFFFAOYSA-N 306.322 2.097 0 1 DEAF COc1ccccc1Cc1c(N)nc(-c2ccccn2)nc1N 116189000 ZKKTWNOSLOWPGS-UHFFFAOYSA-N 307.357 2.302 0 1 DEAF Cn1cc(C2=NC[C@]3(CN4CCC3CC4)O2)c2cc(N)ccc21 13451788 GDYCXIQSDLUQBN-GOSISDBHSA-N 310.401 2.002 0 1 DEAF NC[C@H]1CN(c2cccnc2)C(=O)C[C@@H]1c1cc(F)ccc1F 169312406 PRKPLTODSWOZDG-FZMZJTMJSA-N 317.339 2.455 0 1 DEAF O=C1C=C(C(F)(F)F)[C@H]2C=C(NCC(F)(F)F)C=C[C@@H]2N1 101108508 OHBBMILZHVDLCB-APPZFPTMSA-N 312.213 2.195 0 1 DEAF CCCC[C@H](CN(O)C=O)C(=O)[C@H](C)NC(=O)OC(C)(C)C 66102390 YIGDGBQHBQBVIH-NWDGAFQWSA-N 316.398 2.123 0 1 DEAF CC=CCCCCC(=O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC 2356708101 DOXJLUOLFLRQHW-KGLIPLIRSA-N 309.406 2.492 0 1 DEAF O=C(CCNC[C@@H](O)COc1ccccc1)Oc1ccccc1 29209668 FCPIJLUKDDPKQA-OAHLLOKOSA-N 315.369 2.012 0 1 DEAF COC(=O)[C@]12C[C@@H]3CCN(C(=O)N[C@H]1c1ccccc1)[C@@]32C 36382018 CUVSYXJKBOWUQO-PYTWLRIVSA-N 300.358 2.095 0 1 DEAF COc1cc(OC)c2c(c1)C(=O)O[C@@H]2c1coc(C)cc1=O 14638662 FKFNGBPZNWNWSG-OAHLLOKOSA-N 302.282 2.225 0 1 DEAF biogenic CO[C@@H]1c2ccccc2-c2c3c(cc4c2[C@@H]1NC[C@H]4O)OCO3 14715530 IHNFZMDCWXYOLI-OAUYIBNBSA-N 311.337 2.461 0 1 DEAF biogenic COc1cccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c12 587256717 OXEMUPRLAOKEIC-SNVBAGLBSA-N 305.378 2.173 0 1 DEAF Nc1cc(F)c(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1N 587136034 AMLLLHBQQWQHFC-UHFFFAOYSA-N 304.256 2.371 0 1 DEAF COC(=O)c1ccnc2[nH]c(CCc3scnc3C)nc12 587027714 HIWWGGIUCXIPQE-UHFFFAOYSA-N 302.359 2.295 0 1 DEAF CNS(=O)(=O)c1cc(-c2nc3c(C)c(C)ccc3[nH]2)n(C)c1 586946999 HSIYCOHXKKCKFY-UHFFFAOYSA-N 318.402 2.093 0 1 DEAF COc1cc(F)c2c(c1)CC[C@]21N[C@H]2Cc3c1ccnc3C2=O 963289889 RFKPFTRDIMCYCF-KBXCAEBGSA-N 310.328 2.130 0 1 DEAF CC(C)(NC(=O)Nc1ccc(F)c(C(F)(F)F)c1)C(N)=O 1857579592 YQOKUCWNNGBKHP-UHFFFAOYSA-N 307.247 2.230 0 1 DEAF O=C(CS(=O)(=O)c1c[nH]c2ccccc12)N1CCCCCC1 201409 FYSWKENMQOKYAQ-UHFFFAOYSA-N 320.414 2.344 0 3 DEAF CCOc1ccc(NC2=NC(N)=NC3(CCCCC3)N2)cc1 203720 KCVBWAMTENSMSD-UHFFFAOYSA-N 301.394 2.432 0 1 DEAF Cc1c(C(=O)Nc2ccccc2CO)sc2ncnc(O)c12 314762226 HBIGTJMPHSPCGI-UHFFFAOYSA-N 315.354 2.450 0 1 DEAF C=C[C@@H]1[C@H](C)C(=O)[C@@H]2CC=C3C(=O)O[C@@H]4[C@@H]3[C@@H]2[C@@]1(C)[C@H]4C(C)=O 14636109 GHMONDDAPALZIW-TVJBUYKGSA-N 314.381 2.337 0 1 DEAF biogenic C[C@H]1OC[C@@H]2[C@@H](C[C@@H]3NCCc4c3n2c2ccccc42)[C@H]1CO 238757521 FPCDITXLCXGBIP-IEUYCALXSA-N 312.413 2.416 0 1 DEAF CC(=O)Nc1c(C(=O)Nc2ccccn2)cnn1-c1ccccc1 473248526 OINOXOAXJUIZND-UHFFFAOYSA-N 321.340 2.478 0 1 DEAF COC(=O)[C@@H]1[C@H](c2ccc(NC(C)=O)cc2)C[C@H]2CC[C@H]1N2C 299805119 VZDGLCMFFRBUGI-YYIAUSFCSA-N 316.401 2.384 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(F)cnc2[nH]1 587231578 PHYOZBUXKQATST-NEPJUHHUSA-N 320.368 2.133 0 1 DEAF Oc1nc(O)c2ccc(-c3ccc(Br)nc3)nc2n1 587366131 KEMNQLHIEHOFQA-UHFFFAOYSA-N 319.118 2.261 0 1 DEAF COc1cc2c3c(c1)O[C@@H](CNC(=O)C1CCCC1)[C@@H](C2)C3=O 587432000 JGMKASYGAPNKNG-HIFRSBDPSA-N 315.369 2.118 0 1 DEAF CCCc1c(O)ccc2c1O[C@H](CNC(=O)C1CC1)CC2=O 587470054 LPXFRAVCPREXRU-NSHDSACASA-N 303.358 2.205 0 1 DEAF O=C(c1cc(O)ccc1O)n1ncc2ccc(Cl)cc2c1=O 587652316 PAUQBKHLPNNXKA-UHFFFAOYSA-N 316.700 2.150 0 1 DEAF Cc1[nH]ncc1-c1cc2nc([C@H]3CCCCN3)[nH]c(=O)c2s1 145121845 WLKJMISWXHORCR-SNVBAGLBSA-N 315.402 2.498 0 1 DEAF CCOC(=O)c1n[nH]c2c1C(=O)N(c1ccc(Cl)cc1)C2=O 5489038 BOYYKGJYPWFBRS-UHFFFAOYSA-N 319.704 2.040 0 1 DEAF CC[C@H](O)/C(C)=C/C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@@H]1O 5921898 DQSBNMJLDZIARX-HPWWFJFGSA-N 323.477 2.246 0 1 DEAF COc1cc(CCC(=O)NCCc2ccc(O)cc2)ccc1O 14502737 XLIPDHTUSRZSKE-UHFFFAOYSA-N 315.369 2.398 0 1 DEAF endogenous,in-man O=C(O)c1cc(=O)c2cc([S@@](=O)c3ccccc3)ccc2[nH]1 169314524 RPRKZBFDGOFKKT-QFIPXVFZSA-N 313.334 2.393 0 1 DEAF CC(=O)O[C@H]1CC=C2CC(=O)[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@]21C 206012243 FIJRDFAJYORCOE-ZJQZAQOMSA-N 306.358 2.185 0 1 DEAF O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2cn[nH]c2)CC1 101098654 BIJCCJXRZKYLEX-SAABIXHNSA-N 313.401 2.289 0 1 DEAF C[S@@](=O)Cn1c(=N)sc2cc(OC(F)(F)F)ccc21 101290432 NERQLJOJZDUFIZ-IBGZPJMESA-N 310.322 2.417 0 1 DEAF CN1CCN(C(=S)[C@@]2(c3ccccn3)CCCS2)CC1 26731503 QWVLQEVSYXNDIF-HNNXBMFYSA-N 307.488 2.379 0 1 DEAF CC(C)S(=O)(=O)N[C@H]1CC[C@H](NC(=O)c2ccccc2)CC1 101510773 RUIUEAJAELYKSG-GASCZTMLSA-N 324.446 2.055 0 1 DEAF Fc1ncc([C@H]2C[C@@H]3CC[C@@H]2N3)cc1I 100047874 IVSRSMVTILYLMK-XKSSXDPKSA-N 318.133 2.433 0 1 DEAF CN(Cc1cnn(C)c1)Cc1nc(COc2ccccc2)no1 20210190 LRWGAIDIBZBVHH-UHFFFAOYSA-N 313.361 2.014 0 3 DEAF O=S(=O)(c1cc(Cl)cc(Cl)c1)c1ccc(O)nn1 28527570 HVOMIBYUXQGBPZ-UHFFFAOYSA-N 305.142 2.322 0 1 DEAF C/C(=C\C[C@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1)[C@@H](O)[C@@H](C)O 27526467 WDSCDQQQRGGVPJ-NZQYCZCTSA-N 323.477 2.246 0 1 DEAF N[C@H](C(=O)O)c1cnn(O)c1C(c1ccccc1)c1ccccc1 28713724 OWCLZCADURHJFH-INIZCTEOSA-N 323.352 2.385 0 1 DEAF O=C1c2ccccc2C(=O)N1CCOC(=S)NC1CCCC1 32657266 VXIIOTRRQXQLHI-UHFFFAOYSA-N 318.398 2.116 0 1 DEAF Cc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(=O)O)cc1 36387377 AZEXRMQHUADWQL-UHFFFAOYSA-N 324.336 2.289 0 3 DEAF Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccccc2)s1 40979759 SHZBUNXLGFOVOY-UHFFFAOYSA-N 322.282 2.455 0 1 DEAF O=C(c1ccc(F)cc1)N1[C@@H]2CNc3ccccc3[C@@H]2[C@@H]1CO 95894407 YCVXDLXZVZIMQC-IKGGRYGDSA-N 312.344 2.220 0 1 DEAF CN(C)c1cccc(C(=O)OCCn2nc3ccccc3n2)c1 653751527 IROOBQOABAJNCS-UHFFFAOYSA-N 310.357 2.354 0 1 DEAF Cc1ccc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2n1 586961758 LPLMAZPVXNPRFK-SSDOTTSWSA-N 302.363 2.197 0 1 DEAF O=C1CSC[C@H](c2nc3ccc(Br)cc3[nH]2)N1 587042731 FHYUYXIROUGKCK-SECBINFHSA-N 312.192 2.230 0 1 DEAF CCS(=O)(=O)c1ccccc1-c1nc2cncc(OC)c2[nH]1 586922787 SPIFWDFQHGONJA-UHFFFAOYSA-N 317.370 2.427 0 1 DEAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cnncc2[nH]1 586963405 MXHPMKCJMXQYKF-JTQLQIEISA-N 302.363 2.400 0 1 DEAF C[C@H](NC[C@H](O)Cn1nnnc1-c1ccccc1)c1ccccc1 6822677 BIUHECKZKPAGDH-YOEHRIQHSA-N 323.400 2.052 0 1 DEAF CCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1OC 28261146 GGEDSWLSSJZGKV-AWEZNQCLSA-N 320.433 2.480 0 1 DEAF O=C(O)c1ccc(C[C@@H]2CC[C@@H]3CN[C@@H](C(=O)O)C[C@@H]3C2)cc1 17292 YVMADKYPKNLVGU-DRPJVOAASA-N 317.385 2.406 0 1 DEAF biogenic C[C@H](O)CCC[C@H](O)[C@H](O)CCCCCCCCC(=O)O 238782228 ARXHRJOPXJCRMN-ZNMIVQPWSA-N 304.427 2.465 0 1 DEAF CN(C)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1 96284611 ACHIOEUQSPVGQC-UHFFFAOYSA-N 304.357 2.329 0 1 DEAF O=C(c1ccc(F)cn1)n1ncc2ccc(Cl)cc2c1=O 587652055 KKYQPIPXUQMDIW-UHFFFAOYSA-N 303.680 2.273 0 1 DEAF NC(=O)Nc1cccc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1 587242607 VOJHPLVQIZTIOQ-ZDUSSCGKSA-N 310.317 2.444 0 1 DEAF Fc1ccc(Cn2cc(NCCN3CCCCC3)nn2)cc1 209665753 VJTNUVXGKSYZBJ-UHFFFAOYSA-N 303.385 2.363 0 1 DEAF CN(CCN1CCCC1)Cn1c(=O)oc2cc(Cl)ccc21 169341740 QOMDRBXQNWTTBI-UHFFFAOYSA-N 309.797 2.233 0 1 DEAF COc1cccc(Cn2cc(COC(=O)N3CCCC3)nn2)c1 203463163 KNLAMUQHVUFENW-UHFFFAOYSA-N 316.361 2.067 0 3 DEAF COc1cccc(Nc2c(C(N)=O)cnc3c2c(C)nn3C)c1 27548 FCCDJWUNWSSEGE-UHFFFAOYSA-N 311.345 2.128 0 1 DEAF COC(=O)Cn1cnc2c(Cl)nc(Nc3ccccc3)nc21 1646796 TYEJVTLASJBZCZ-UHFFFAOYSA-N 317.736 2.396 0 1 DEAF CCN1CCC[C@H]1CNC(=O)c1cc(C(C)=O)ccc1OC 4213154 SOQLNFHOYKNPDY-AWEZNQCLSA-N 304.390 2.112 0 1 DEAF in-man CN(C)CCCOc1nn(CCCN(C)C)c2ccccc12 28013993 VCCDJADUEOTIAW-UHFFFAOYSA-N 304.438 2.319 0 1 DEAF Cc1ccc2c(n1)N(C)[C@@H](CO)CCN(Cc1ccco1)C2 2356290331 PQGJHZTZBIHTEJ-OAHLLOKOSA-N 301.390 2.186 0 1 DEAF OCC(CO)OCn1c(=S)[nH]c2cc(Cl)c(Cl)cc21 28004357 QOKHJHQJQQNDGJ-UHFFFAOYSA-N 323.201 2.333 0 1 DEAF C[C@]1(C(=O)O)CCC[C@]2(C)c3ccccc3[C@](O)(C(=O)O)[C@H]12 2356695616 OKMPKYIRMZXMHX-NKKGCODLSA-N 304.342 2.121 0 1 DEAF C[C@@H](c1nc[nH]n1)n1cnc2cc(C(C)(C)C)sc2c1=O 32603435 XRSQHUPQFUSHBB-QMMMGPOBSA-N 303.391 2.483 0 1 DEAF O=S(=O)(c1ccccc1)c1nnn2c1ncc1ccccc12 75566974 PRJBPLNAZJMZLE-UHFFFAOYSA-N 310.338 2.110 0 1 DEAF CCN(C)C(=O)c1cnc(NCCCOC)nc1-c1ccco1 82142891 KXOAQTVBMOVVPC-UHFFFAOYSA-N 318.377 2.277 0 1 DEAF Cn1cc([C@H]2CC(=O)NC(=N)N2)c2ccc(Br)cc21 45287838 BROTXDZKTKBMGP-SNVBAGLBSA-N 321.178 2.026 0 1 DEAF O=C(O)COc1ccc(NC(=O)Cc2ccccc2)cc1F 473090568 WGSOKRBQLKMAIV-UHFFFAOYSA-N 303.289 2.470 0 1 DEAF COC(=O)C(=O)c1c(-c2ccn(C)n2)[nH]c2cccc(F)c12 587636166 SXXCTRWUVNGTED-UHFFFAOYSA-N 301.277 2.063 0 1 DEAF CCOC(=O)c1ccc([C@@H]2NCCc3c2c(C(C)C)nn3C)[nH]1 962916751 FDYATOGQIZUBLI-INIZCTEOSA-N 316.405 2.283 0 1 DEAF O=c1[nH]c2ccccc2cc1-c1nnn(-c2ccc(F)cc2)n1 15962555 IZKTVILWXUJLJB-UHFFFAOYSA-N 307.288 2.310 0 1 DEAF O=C(O)C[C@@]1(CC(=O)c2cc(O)ccc2O)C=C(CO)CCC1 1857556000 GDMKSYLWWXXFDP-QGZVFWFLSA-N 320.341 2.234 0 1 DEAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@H](C)CC)[C@H]12 2356412076 HCWYTYBGRVJHCP-APHBMKBZSA-N 321.417 2.468 0 1 DEAF CCCCCOc1ncnc2c1ncn2[C@@H]1CC[C@H](CO)O1 27300570 LPAHNHBDCTXIJM-NEPJUHHUSA-N 306.366 2.065 0 1 DEAF O=C1C=C(C(F)(F)F)[C@H]2C=C(NCC(F)(F)F)C=C[C@H]2N1 101108501 OHBBMILZHVDLCB-VXNVDRBHSA-N 312.213 2.195 0 1 DEAF O=S1(=O)N=C(NCC(F)(F)F)Nc2cc(Cl)sc21 38248164 NDDFGBRAJPFLDE-UHFFFAOYSA-N 319.717 2.024 0 1 DEAF CC(C)N(C[C@@H]1CSCCS(=O)(=O)N1)C1CCCCC1 72136557 ATSHUIKJJQAROT-CYBMUJFWSA-N 320.524 2.064 0 3 DEAF O=C1NC(=O)[C@@H](c2cccc(C(F)(F)F)c2)N2CCCC[C@H]12 299823363 DNFVFVDGWDYZQP-VXGBXAGGSA-N 312.291 2.257 0 1 DEAF C[C@@H](C(=O)n1nc2cc1Oc1ccc(F)cc1-2)N1CCOCC1 587876755 XRRWVUMFWGOTMT-JTQLQIEISA-N 317.320 2.156 0 1 DEAF CCc1cc(O)nc(SCc2nc3nc(Cl)c[nH]c-3n2)n1 586967034 RPJUVTDXYMOIMN-UHFFFAOYSA-N 322.781 2.308 0 1 DEAF Cc1ccc(OCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1 587565831 VDIXWWAMGCRSEU-UHFFFAOYSA-N 317.370 2.098 0 1 DEAF COc1cc2c(cc1OC)[C@H](c1ccc(O)nn1)N(C)[C@H](C)C2 962577271 YAKGQLGYETWWCQ-BMLIUANNSA-N 315.373 2.165 0 1 DEAF CCCNC1=NS(=O)(=O)c2cc(Cl)c(Cl)cc2N1 13648633 ZYPFZTSBKUNCEC-UHFFFAOYSA-N 308.190 2.463 0 1 DEAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cccc(OC)n1 100041580 LIFSDZGKXFGCCE-OLMYYAMQSA-N 314.385 2.129 0 1 DEAF CNC(=S)n1nc(-c2ccc(Cl)cc2Cl)nc1N 26825378 FUKJAFOLQOQQHH-UHFFFAOYSA-N 302.190 2.187 0 1 DEAF O=c1c2ccccc2nc2n1[C@H](O)c1cc3ccccc3nc1-2 28218407 LZLDOGIBLAERQI-GOSISDBHSA-N 301.305 2.464 0 1 DEAF COc1cc([C@@H]2COc3cc(O)cc(O)c3C2=O)ccc1O 2356530537 OKZDPTMCZVSTDW-JTQLQIEISA-N 302.282 2.171 0 1 DEAF CC(C)(O)[C@@H](O)COc1occ2cc3ccc(=O)oc3cc12 2356565090 ONWLKYDUFHFKBW-ZDUSSCGKSA-N 304.298 2.050 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@H]2C[C@H]1[C@@H]3[C@H]5O 2356632941 VBEQZFNVRMPLSM-HPWGRUBNSA-N 308.425 2.156 0 1 DEAF Cc1ccc(-c2cc(C(=O)NCc3ncccc3C)nc(N)n2)o1 45390104 DXUBNDHKMQSSDJ-UHFFFAOYSA-N 323.356 2.261 0 1 DEAF CC(C)(C)c1ccccc1OC1CN(C(=O)CCC(=O)O)C1 43205131 PSHYFYJKCNFREU-UHFFFAOYSA-N 305.374 2.439 0 1 DEAF Oc1cc(O)nc(SCc2nc3cc(Cl)ncc3[nH]2)n1 586966188 APTQEELDVMYCBD-UHFFFAOYSA-N 309.738 2.105 0 1 DEAF NC(=O)c1cccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c12 587244192 MAXAQCKBPJRCHD-MDZDMXLPSA-N 306.325 2.314 0 1 DEAF NNc1cc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)ccn1 587876113 ZGIKTGSBUQNEPE-UHFFFAOYSA-N 311.276 2.164 0 1 DEAF Cc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1 1772605426 DQVNBURBSZWDAO-UHFFFAOYSA-N 317.352 2.438 0 1 DEAF CC(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)c(F)c1 13489765 SPJSJCQVBCKNOD-UHFFFAOYSA-N 305.309 2.334 0 1 DEAF O=C(O)C1=C[C@@H](c2ccc(F)cc2)C[C@@H](OCCCCO)O1 13657343 NJPABYQXFFFBJI-DOMZBBRYSA-N 310.321 2.413 0 3 DEAF CC[C@@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1 15933952 SHSJGZCJADPFAO-CYBMUJFWSA-N 303.811 2.281 0 3 DEAF CC(=O)OCC1=C2CC/C(C)=C/C[C@@H](O)/C(C)=C/[C@H]2OC1=O 155815888 DSMOADJYFRMMKC-CHFFZTQGSA-N 306.358 2.209 0 1 DEAF O=C(NCCn1ccc(-c2ccccc2)n1)N1CC[C@@H](F)C1 1857542576 PCRVRINEUAYOAU-CQSZACIVSA-N 302.353 2.304 0 1 DEAF O=C1COc2ccccc2N1Cc1cn(-c2ccc(F)cc2)nn1 1857647137 SANSFASHRQPRNB-UHFFFAOYSA-N 324.315 2.332 0 1 DEAF CCCCCOc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1 27300564 LPAHNHBDCTXIJM-NWDGAFQWSA-N 306.366 2.065 0 1 DEAF O=C(O)COc1cc(-c2ccccc2)sc1-c1nnn[nH]1 28887016 ZPFRQLHOXHLJBN-UHFFFAOYSA-N 302.315 2.059 0 1 DEAF CCc1cc(O)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1 64447504 NDYWSAOJDYTMLE-ZDUSSCGKSA-N 306.406 2.177 0 1 DEAF N[C@@](CCC1C2CC3CC(C2)CC1C3)(C(=O)O)[C@@H]1C[C@@H]1C(=O)O 27106124 UPIUQZQOCPMKHT-CMXVRLKFSA-N 321.417 2.342 0 1 DEAF CCCNC[C@@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1 42923243 FHYKOYKLHAIARC-SNVBAGLBSA-N 319.430 2.433 0 1 DEAF CC(C)(C)CCNC1=N/C(=C\c2c[nH]c3ncccc23)C(=O)N1 40940378 QHPPNQGMZBPMAC-LCYFTJDESA-N 311.389 2.415 0 1 DEAF Cc1cc(N2CCNC[C@H]2C)ccc1N1C[C@H](C)O[C@H](C)C1 199267886 GAGDEXIMFAUHPR-OAGGEKHMSA-N 303.450 2.407 0 3 DEAF COC(=O)c1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)nc1 587393328 GEDQOTCRCSOUSK-HNNXBMFYSA-N 312.325 2.465 0 1 DEAF C[C@H](C(=O)n1ncc2ccc(Cl)cc2c1=O)N1CCCC1 587655245 YCIICDZRQYOHJF-SNVBAGLBSA-N 305.765 2.174 0 1 DEAF C[C@@H]1Cc2nc3cccc4c3c(c2[C@@H](C(=O)O)[C@H]1C(=O)O)CC4 587214958 GPXRFUHGVQQXDW-GOJPBDGNSA-N 311.337 2.395 0 1 DEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Br)cc(F)c2[nH]1 587234633 HLLIVNJORANRRL-RNFRBKRXSA-N 312.142 2.314 0 1 DEAF O=C(O)[C@H]1C(c2nc3ccc(C(F)(F)F)cc3[nH]2)[C@@H]1C(=O)O 587970595 LAVQRLPWKXXPIM-IUCAKERBSA-N 314.219 2.081 0 1 DEAF COc1c(C)cc(O)n1-c1nc(N2CCCCC2)ncc1F 587944206 CUGPTGKMTDWFJG-UHFFFAOYSA-N 306.341 2.419 0 1 DEAF COc1cncc(N)c1-c1nc2ncc(Br)cc2[nH]1 587252808 NOTWEZAWECZQPW-UHFFFAOYSA-N 320.150 2.373 0 1 DEAF CCS(=O)(=O)c1ccc2[nH]c(/C=C/C=C\C(=O)O)nc2c1 587969652 UMJPHFOZQBJGBW-UZNMPDEFSA-N 306.343 2.011 0 1 DEAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(C(=O)O)cc2[nH]1 587094960 XBUAPLLPQIEEGI-ZCFIWIBFSA-N 315.251 2.391 0 1 DEAF N[C@]1(c2nc3cc(Br)c(F)c(F)c3[nH]2)CCOC1 587248217 IMUWTGQVKQOBJQ-LLVKDONJSA-N 318.121 2.178 0 1 DEAF Cc1ccc(Nc2nc3[nH]ncc3c(=O)[nH]2)cc1Br 13518242 MVHBZMCIPWILSK-UHFFFAOYSA-N 320.150 2.461 0 1 DEAF CC(C)CCn1nnnc1CN1CCN(c2ccccc2)CC1 19447045 KRIPUEIIVKBRDC-UHFFFAOYSA-N 314.437 2.041 0 3 DEAF CC(C)NC[C@@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O)[C@@]3(C)C[C@@H]21 1857619178 MQNMNOMYYSEYBM-FINPUMMZSA-N 309.450 2.349 0 1 DEAF C/C=C(\CNC)CNCCCCCCCNC/C(=C/C)CNC 13650064 CNZUQCVFSIDMKH-CKVFWYFXSA-N 324.557 2.448 0 1 DEAF COC(=O)N[C@@H](c1ccc(Cl)cc1)[C@H](C(C)=O)C(=O)OC 7992410 UHXHKPQCDQCWNG-RYUDHWBXSA-N 313.737 2.115 0 1 DEAF CCOC(=O)CSc1nc2c3ccccc3nc-2c(O)n1C 100705246 UKYGXHRACYGTES-UHFFFAOYSA-N 317.370 2.434 0 1 DEAF aggregator CNCC[C@H](c1ccc(Cl)c(Cl)c1)n1nnc(C)n1 58581969 ZLRRLSAVNUFCQT-GFCCVEGCSA-N 300.193 2.487 0 1 DEAF CCOC(=O)c1cc2n(CC)c3ccc(Cl)cc3c(=O)n2n1 27767946 NFMIYPVVFYEPGH-UHFFFAOYSA-N 319.748 2.499 0 1 DEAF CN1CCN(C[C@@H]2CCc3c(n(C)c4ccccc34)C2=O)CC1 59283660 ONXLTXWSKUBMAG-AWEZNQCLSA-N 311.429 2.171 0 1 DEAF CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1 74388250 BKQABOWWUSQSEJ-LBPRGKRZSA-N 319.357 2.221 0 3 DEAF CN1CCN(c2ccc3nc(Nc4ccccn4)[nH]c3c2)CC1 299831492 QEAYUNKPZGCWIM-UHFFFAOYSA-N 308.389 2.453 0 1 DEAF Cc1ccc([C@H](C)[C@@H](O)c2nc3c(O)nc(S)nc3[nH]2)cc1 586890093 NHWKREJWRTXOJF-GZMMTYOYSA-N 316.386 2.493 0 1 DEAF Cc1ccc([C@@]2(C(O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1 587403709 KOSQEIVBJPAVPU-GOSISDBHSA-N 313.353 2.057 0 1 DEAF CCOC(=O)C[C@]1(C(C)C)NCCc2c1c(C(C)C)nn2C 962914318 SNNGQELOLZQCOQ-QGZVFWFLSA-N 307.438 2.494 0 1 DEAF COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2CCCO 169331184 MMJVSUGAISTQPO-COMQUAJESA-N 309.431 2.240 0 1 DEAF COc1ccc2c(=O)n(-c3ccc(F)cc3F)c(=O)oc2c1 205748059 JHMPUANXOFUYQI-UHFFFAOYSA-N 305.236 2.231 0 1 DEAF O=C1c2cc(O)ccc2NC12CCN(CC1CCOCC1)CC2 1911581793 FSRAIRYYTWAIQO-UHFFFAOYSA-N 316.401 2.262 0 1 DEAF C[C@H]1C[C@H](C)CN(C(=O)C[C@H]2Oc3ccccc3NC2=O)C1 6804597 HTQNQSVDVHSSDO-SLEUVZQESA-N 302.374 2.281 0 1 DEAF COc1cc(OC)c2c(O)c3c(c(O)c2c1)C(=O)[C@H](C)OC3 2356761321 XBXKNALFTIULSE-ZETCQYMHSA-N 304.298 2.370 0 1 DEAF O=C1[C@@H]2CCCN2C(=O)N1CCCCNCCc1cccs1 73275390 GYQNJFWNEHNUBJ-AWEZNQCLSA-N 321.446 2.087 0 1 DEAF O=C1c2cc(Br)ccc2-n2nncc2[C@@H]2CCCN12 49125112 SDUGQIOMTZSQBT-NSHDSACASA-N 319.162 2.321 0 1 DEAF Cn1cc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)CC2 96169950 IANJVKHDSMUIRT-KRWDZBQOSA-N 309.413 2.271 0 1 DEAF CC(=O)CC[C@H]1CC[C@]2(CCCN(Cc3nccn3C)C2)O1 96018976 ZKXHUXUXURXNEM-RDJZCZTQSA-N 305.422 2.303 0 3 DEAF CN1CC[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584582 YTMLKBVBMUMSND-YJBOKZPZSA-N 311.337 2.428 0 1 DEAF O=S(=O)(/C=C\c1nc2ccc(CO)cc2[nH]1)c1ccccc1 586924020 FBUWAOQFMADYJX-HJWRWDBZSA-N 314.366 2.500 0 1 DEAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2ccnc(N)c2[nH]1 587070571 QHWGEQMOOYPXRR-JTQLQIEISA-N 301.781 2.479 0 1 DEAF O=C(O)Cn1c(=O)c(/C=C/c2ccccc2)nc2cccnc21 1772586805 HXVBLVLXMXXFGQ-CMDGGOBGSA-N 307.309 2.047 0 1 DEAF C[C@H]1CCc2nn(CC(=O)NCc3ccc(F)cc3)cc2C1 5148428 SBMZNCCGJLGSQD-LBPRGKRZSA-N 301.365 2.463 0 3 DEAF O=c1c2c(O)cc(O)cc2nc(Cl)n1-c1ccc(O)cc1 13685446 URULRIWANOWQSL-UHFFFAOYSA-N 304.689 2.156 0 1 DEAF Cc1cc(NCCO)nc(SCc2nc3ccccc3[nH]2)n1 169349039 LVNSINITYJLNEB-UHFFFAOYSA-N 315.402 2.358 0 1 DEAF COc1cccc(NC(=O)CN(C)C(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)c1 169355759 RXBPENPWWFCZRN-ZENOOKHLSA-N 314.385 2.304 0 1 DEAF Fc1ccc2c(c1)=C(c1cccnc1)NN=C(c1cccs1)N=2 103853675 OVAWZIWPAVCBJI-UHFFFAOYSA-N 322.368 2.023 0 3 DEAF O=C([C@@H]1C[C@H](Nc2ccc(Cl)cc2)CN1)N1CCSC1 28640524 LRZRBAIKJZYVJT-STQMWFEESA-N 311.838 2.015 0 1 DEAF C[C@@H](O)CCCC=CC=CC=CC=CC(=O)NCCC(=O)O 2356802580 SKQMHIZHCBUGRI-OAHLLOKOSA-N 307.390 2.353 0 1 DEAF COCCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@H](CNC(C)=O)C=C1C 2356871052 XWTVIJJONQQGJC-YESZJQIVSA-N 324.465 2.130 0 1 DEAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc(F)c(Cl)c2)C1 61930237 YODUYNMZAPUQNQ-HNNXBMFYSA-N 312.772 2.467 0 3 DEAF CCOC(=O)/C=C/c1c(Oc2ccc(F)cc2)nc[nH]c1=O 72175242 QEZLIRHKEVYMIA-BQYQJAHWSA-N 304.277 2.278 0 1 DEAF Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNCC1 40379369 CIGMIXWAESLRNR-UHFFFAOYSA-N 309.373 2.311 0 1 DEAF CCCCNC(=O)[C@@H]1c2ccccc2OCC(=O)N1C1CC1 199207969 SRAXVHBGIRPKHK-INIZCTEOSA-N 302.374 2.027 0 3 DEAF COc1ccc(Br)cc1-c1nc(N)nc2nc[nH]c12 221806218 KDNVOUMYSICLPF-UHFFFAOYSA-N 320.150 2.373 0 1 DEAF in-vitro OCCNc1cc(-c2n[nH]c3cnccc23)nc(C(F)(F)F)c1 98209098 CNTAIQDCYAEVFL-UHFFFAOYSA-N 323.278 2.443 0 1 DEAF in-vitro CC[C@@H](C(C)C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O 653799324 KJKQUZPNTWUXMZ-LBPRGKRZSA-N 314.393 2.314 0 1 DEAF N=c1[nH]cc2nc(C[C@H](N)c3cccc4ccccc34)nc-2[nH]1 587258465 KVWBMSGGDNHORB-ZDUSSCGKSA-N 304.357 2.113 0 1 DEAF CC[C@]1(C(N)=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587751162 WPCHYQYTKUDLMU-CPFSXVBKSA-N 315.186 2.213 0 1 DEAF CCCc1c(O)ccc2c1O[C@@](C)([C@H](OC)C(=O)OC)CC2=O 587487136 URNKZUQDSPLZKC-NVXWUHKLSA-N 322.357 2.257 0 1 DEAF Cc1ccccc1OCCNC[C@H](O)COc1ccccc1 169336806 SEUIFGYOBIYPOE-INIZCTEOSA-N 301.386 2.403 0 1 DEAF N[C@H](C[C@H](Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O 13491585 CENNSUSXOCEUER-OIBJUYFYSA-N 306.145 2.039 0 1 DEAF C[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1 13780486 ZGESLRBWQWRGEC-BBRMVZONSA-N 309.369 2.381 0 1 DEAF CC(C)(C)c1cc(C(O)(C(=O)O)C(=O)O)cc(C(C)(C)C)c1O 1647608 VVSSRNHIGFUMKV-UHFFFAOYSA-N 324.373 2.344 0 1 DEAF CC(C)c1cc(C=O)c2c(c1O)O[C@H](O)[C@@H]1C[C@@H](O)CC[C@]21C 2356368747 NQMPCAOCQZDOHD-VHKVNPDBSA-N 320.385 2.458 0 1 DEAF CCCCCCC1=NOC[C@]1(C)C(=O)N1CC[C@H](NC(C)=O)C1 4216307 QADTYKXYJQAMRQ-YOEHRIQHSA-N 323.437 2.086 0 1 DEAF CC(C)OCCCNC(=O)[C@@H]1CCC(=O)N1C1CCCCC1 6942360 GIAMJNQNVLUSII-HNNXBMFYSA-N 310.438 2.241 0 1 DEAF C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)Sc1nnc(N)s1 7535900 SDMBTWJVIIQXQQ-YIZRAAEISA-N 300.453 2.296 0 1 DEAF COc1ccc([C@@H]2CN(N)C(=O)N2c2ccc3[nH]cnc3c2)cc1 116195295 AZIGPOLIHOZKLO-INIZCTEOSA-N 323.356 2.429 0 1 DEAF CO[C@H]1Cc2c(cnn2C)C2(CCN(CCC(C)C)CC2)O1 72116492 GMHGNFNANZBJCS-MRXNPFEDSA-N 307.438 2.303 0 1 DEAF NC(=O)c1cccc2[nH]c(-c3ccc(-c4nnco4)cc3)nc12 45258631 RCTUBJYYTJDPNN-UHFFFAOYSA-N 305.297 2.379 0 1 DEAF O=Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O 238786055 DOFLNDASWRCTNW-AWEZNQCLSA-N 300.266 2.322 0 1 DEAF 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)N2Cc1ccc(F)c(F)c1 261188013 YDLWLZDVUCXHBW-TVPKOPLZSA-N 301.336 2.225 0 1 DEAF c1cncc(OC[C@@]23COC[C@@H]2CN(Cc2nccs2)C3)c1 299843663 WATJAIZZZHGKRL-XJKSGUPXSA-N 317.414 2.066 0 1 DEAF COc1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1 149585427 RCOBRSKZZCLVIO-UHFFFAOYSA-N 318.377 2.410 0 1 DEAF O=S(=O)(c1cccs1)N1CCC[C@H](c2ccncn2)C1 14878721 QLPPAQSPHZNGQO-NSHDSACASA-N 309.416 2.106 0 1 DEAF CC(=O)N(C[C@H]1CCCO1)c1nnc(-c2ccccn2)s1 1348853 OXQUVSVHJMTQHE-LLVKDONJSA-N 304.375 2.132 0 3 DEAF O=C(O)[C@@]1(c2cc3ccccc3[nH]2)COCC=C2CNCC[C@H]21 2356353398 NCJBMKOLGAKGTI-KDOFPFPSSA-N 312.369 2.056 0 1 DEAF CN1CCN2[C@H](C1)CN(C(=O)c1ccc(Cl)cc1)CC2(C)C 2356303077 LHBYQFGYSOPBMH-OAHLLOKOSA-N 321.852 2.190 0 1 DEAF CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 28263790 VUFHNPMFUHPXBG-UHFFFAOYSA-N 302.378 2.202 0 1 DEAF CCCCCCN(Cc1ncn[nH]1)[C@@H](CC(=O)O)c1c[nH]cn1 28345089 LJCRYCOSJULPOL-ZDUSSCGKSA-N 320.397 2.126 0 1 DEAF CC[C@H]1Cn2c(c(NCCC(C)C)c(=O)n(C(C)C)c2=O)N1 82207935 IZPDKQOLLYSNTI-LBPRGKRZSA-N 308.426 2.253 0 1 DEAF CCOC(=O)c1c(C(F)(F)F)[n+](=O)c2ccc(F)cc2n1O 377845663 QXCMMDXHGDZWCP-UHFFFAOYSA-N 321.206 2.128 0 1 DEAF CCOC(=O)[C@]1(C)[C@H](C)NC(=O)N(C)[C@H]1c1ccc(O)cc1 473153316 AECXMILBVOOOBV-YNZJMPHRSA-N 306.362 2.046 0 1 DEAF Nc1nc(O)c2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2n1 587174930 OHOQLZDZPZVXQT-UHFFFAOYSA-N 318.699 2.582 0 1 DEAF O=C1CCCN1CC(=O)n1nc2cc1Oc1ccc(F)cc1-2 587876724 XIIOPDZBYHJHQD-UHFFFAOYSA-N 301.277 2.058 0 1 DEAF COC(=O)c1c(O)cc2c(c1COC(C)=O)C=CC(C)(C)O2 14455212 LJTOWMDMJRRUFM-UHFFFAOYSA-N 306.314 2.426 0 1 DEAF biogenic,in-vitro CC(C)NC(=O)[C@@H](C1CCCC1)N1C(=O)C(=O)c2ccccc21 206050611 OAYSFUUXBIQDTP-OAHLLOKOSA-N 314.385 2.299 0 3 DEAF O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccccc21 1857568892 ZWAJXTZDBJPROT-UHFFFAOYSA-N 321.340 2.375 0 1 DEAF CNC[C@H](O)CN1CCc2cc(Oc3ccccc3)ccc2C1 1857604970 XVZIMSSSEQUYSR-KRWDZBQOSA-N 312.413 2.417 0 1 DEAF O=C1CC[C@@H](C(=O)OCc2cc(Cl)ccc2OC(F)F)N1 3293274 YDHYMUSMEPVNRW-VIFPVBQESA-N 319.691 2.263 0 3 DEAF CCOC(=O)C[C@]12N[C@](O)(Cc3ccccc31)c1ccccc12 27890751 MRANNZWGWIHILJ-OALUTQOASA-N 309.365 2.188 0 1 DEAF C[C@H](C(=O)O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1 67947080 FBHHBOWKQUETRA-MRVPVSSYSA-N 308.284 2.451 0 1 DEAF C=COCCN1C=C(C(=O)OCC)[C@H](c2ccccc2)NC1=O 38142388 UZUCGEBMNDTJLY-HNNXBMFYSA-N 316.357 2.360 0 1 DEAF CCCc1nn(C)c2c(O)nc(-c3cccnc3OCC)nc12 84617632 WEWYYRBITOAPJH-UHFFFAOYSA-N 313.361 2.482 0 1 DEAF CC(C)N1CCCC[C@@H](NC(=O)COCc2ccccc2)C1=O 199718451 KIXURHNTUQXYKS-MRXNPFEDSA-N 318.417 2.109 0 3 DEAF Cn1cccc1C1=C(c2ccccc2)C(=O)N2C[C@H](O)C[C@H]2C1 84631951 FRMOZZDUTUTSDQ-LSDHHAIUSA-N 308.381 2.301 0 1 DEAF COc1ccc(COc2ccc(/C=C3\NC(=O)NC3=O)cc2)cc1 96177643 ROEMFRADUBPDJJ-YBEGLDIGSA-N 324.336 2.455 0 1 DEAF CC(C)c1cc(C(=O)N2CC[C@H](Oc3ccccn3)C2)n[nH]1 268804900 ZYHBEOXHPDWBGM-LBPRGKRZSA-N 300.362 2.222 0 1 DEAF COc1cc(OC)c2[nH]c([C@H](O)c3cccc(O)c3)nc2c1 586892000 QORCKEYRJRXONA-OAHLLOKOSA-N 300.314 2.367 0 1 DEAF COC(=O)c1ccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2n1 587134200 BIKASPLGQFJHNV-UHFFFAOYSA-N 304.256 2.272 0 1 DEAF CC[C@H]1OCCC[C@@H]1c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586914669 XMJSAARQRJXACX-GXFFZTMASA-N 310.375 2.482 0 1 DEAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2ccnc(O)c2[nH]1 587052599 XPUMGDXCVADBHX-SECBINFHSA-N 304.737 2.265 0 1 DEAF COc1cc(O)c(C(=O)c2ccc(OC)c(O)c2)c(OC)c1 14639693 IXTAHZCXYKMOGJ-UHFFFAOYSA-N 304.298 2.355 0 1 DEAF biogenic,in-vitro Cc1ccc(CCc2c3nc(N)[nH]c(=O)c3cc3nc[nH]c23)cc1 16051686 SPVJRTJUEVXOMS-UHFFFAOYSA-N 319.368 2.475 0 1 DEAF in-vivo N=c1[nH][nH]c(=NCc2ccccc2Oc2ccc(F)cc2F)[nH]1 1857552105 DJESHCCUFCHIMW-UHFFFAOYSA-N 317.299 2.322 0 1 DEAF C[C@H](CN(C)C)NC(=O)[C@@]1(C)CON=C1c1cccc(Cl)c1 772036 VQWZZIWGJQGPLW-BZNIZROVSA-N 323.824 2.147 0 1 DEAF O=C(Nc1ccccc1)[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)O 2356407555 DZLHLIVRJZZSAU-HIFRSBDPSA-N 310.309 2.129 0 1 DEAF CC[C@@H]1CN2C(=N1)N(CC)C(=O)c1[nH]c(Cc3ccccc3)nc12 28523978 ZXLMTXUISIXOAO-CYBMUJFWSA-N 323.400 2.431 0 1 DEAF CC[C@H](C)[C@@H]1C[C@H]([C@H](O)CC(=O)Cc2ccccc2)C(=O)N1 2356726824 XUYBKWQPNPBFTE-NKKGCODLSA-N 303.402 2.100 0 1 DEAF CCOc1cccc(-c2nc(Cn3cnc(CCN)c3)co2)c1 72186472 ROCXPRLQUVYJIX-UHFFFAOYSA-N 312.373 2.486 0 1 DEAF Cn1ncc(F)c1CC(=O)NCc1ccc(F)c(F)c1Cl 43200453 WUUHEUYQXIGYLG-UHFFFAOYSA-N 317.698 2.350 0 1 DEAF CN(Cc1ccccc1F)Cn1nc(-c2ccncc2)oc1=O 42966601 QUCHFKYVVBHHHT-UHFFFAOYSA-N 314.320 2.127 0 1 DEAF COc1cc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc(OC)c1OC 238736523 MHMGNLHYGAYVJJ-ITGUQSILSA-N 321.373 2.152 0 1 DEAF C/C=C1/CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@H]2C[C@H]1[C@@H]3[C@@H]5O 256462798 VBEQZFNVRMPLSM-MNUXOTHQSA-N 308.425 2.156 0 1 DEAF COCC(=O)N1CC2=CC(C)(C)COc3ccc(OC)c(c32)C1 299851622 HICQDVCQFVYEPA-UHFFFAOYSA-N 317.385 2.486 0 1 DEAF CCOC(=O)C(F)(F)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587380194 CCWGBFUJRVIEIA-AWEZNQCLSA-N 313.300 2.500 0 1 DEAF CCOC(=O)CCOCCCOCCc1nc2ccccc2[nH]1 587567124 DTWDQTRUYSLKIL-UHFFFAOYSA-N 320.389 2.482 0 1 DEAF Fc1nc(Cl)ccc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587178111 QDOPJGQBDMLQFF-UHFFFAOYSA-N 315.699 2.393 0 1 DEAF NC(=O)c1cccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c12 586878157 AMQNNBWYKBQMMH-HJWRWDBZSA-N 307.309 2.427 0 1 DEAF NCCOCc1nc2cc(Br)c(F)c(F)c2[nH]1 587244224 BOFRJHZSHCQJRS-UHFFFAOYSA-N 306.110 2.079 0 1 DEAF O=C(NCC(F)(F)F)n1ncc2ccc(Cl)cc2c1=O 587652010 TXZOTWOCMSBOKR-UHFFFAOYSA-N 305.643 2.170 0 1 DEAF COc1cccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)c1 13491464 NBRRTSLBDFQULB-UHFFFAOYSA-N 321.310 2.145 0 1 DEAF COc1ccc2c(c1)C(Oc1ccccc1)=C(C(N)=O)S2=O 13603799 STMGPOFGFNNITO-UHFFFAOYSA-N 315.350 2.049 0 1 DEAF CN1CCN(C2=Nc3cccnc3N(C)c3ccccc32)CC1 13832141 WUASVKNSQAYQRW-UHFFFAOYSA-N 307.401 2.489 0 1 DEAF CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)c3ccc(C)cc3)C[C@@H]1N2C 169350418 NTZOZKDURVROTI-WCXIOVBPSA-N 317.385 2.319 0 1 DEAF Cc1cc(C)nc(N2CCC[C@H](C(=O)NC3CCCC3)C2)n1 4355931 VGJFCXCNPKHFHX-AWEZNQCLSA-N 302.422 2.369 0 3 DEAF CCCOn1c(Sc2cc(C)cc(C)c2)c(C)c(=O)[nH]c1=O 6380759 CHBSLCACTHZISA-UHFFFAOYSA-N 320.414 2.452 0 1 DEAF CN1C(=O)N(c2ccccc2)C(=O)[C@]12OC(=O)c1ccccc12 40567915 CVMGWEFIYTYAPM-KRWDZBQOSA-N 308.293 2.108 0 1 DEAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)[C@@H]2CCCO2)n1 221307379 MLZGJRWEZJAROF-XQQFMLRXSA-N 320.393 2.437 0 1 DEAF O=C(Nc1ccc2[nH]ncc2c1)N[C@H](CO)Cc1ccccc1 84635492 HRUSHJHVNFDTLY-HNNXBMFYSA-N 310.357 2.288 0 1 DEAF Cn1cc(C(=O)C(=O)O)c(=O)c2cc(Cc3ccccc3)ccc21 43072213 RDNOXXCJSYSNJZ-UHFFFAOYSA-N 321.332 2.397 0 1 DEAF COc1cc2c3c(c1)O[C@]1(C(=O)Nc4ccccc41)[C@@H](C2)C3=O 587439551 KYGUQOYNCQZCFZ-SGTLLEGYSA-N 307.305 2.290 0 1 DEAF COCC(=O)Cc1nc2cc(Br)c(F)cc2[nH]1 587562795 GBFHOSCILBIQFQ-UHFFFAOYSA-N 301.115 2.223 0 1 DEAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@@H]2c1nc[nH]n1 962714918 UGICOAJGMLBXKR-HZMBPMFUSA-N 304.394 2.397 0 1 DEAF CC(C)(C)c1ccc(OC[C@@H]2Cn3ccc(=O)nc3O2)cc1 143378919 GMUXAWMMLAEBKV-AWEZNQCLSA-N 300.358 2.381 0 1 DEAF CCCn1nc(NC(=O)[C@@H]2CNC(=O)C2)cc1-c1ccccc1 169706940 QEDWRLOCQBMQMV-ZDUSSCGKSA-N 312.373 2.035 0 1 DEAF O=C1NC(=O)/C(=C\c2ccc(OCC(=O)c3ccccc3)cc2)N1 203420787 YMLMVJHVWBDRHK-XNTDXEJSSA-N 322.320 2.129 0 1 DEAF CNC(=N)NC[C@@]1(C)[C@H]2CC[C@@H](C)[C@@]13CCC(C(=O)O)=C3C2 2356423859 DYLVCTZZPZCBMA-VGGPVPOVSA-N 305.422 2.348 0 1 DEAF CCCCCCC1=NOC[C@]1(C)C(=O)N[C@@H]1CCCCNC1=O 4294985 DBGZTFLQUPXYFU-DYVFJYSZSA-N 323.437 2.134 0 1 DEAF COC(=O)Nc1nc2cc(C(=O)NCc3ccco3)ccc2[nH]1 26022135 OJIJLJROVWFMJO-UHFFFAOYSA-N 314.301 2.264 0 1 DEAF CC(=O)O[C@H]1C(=O)C(C)(C)Oc2ccc3ccc(=O)oc3c21 70455000 PUCOVMFQMXPRFW-CQSZACIVSA-N 302.282 2.137 0 1 DEAF biogenic,in-vitro CC(C)CCNc1c2n(c(=O)n(C(C)C)c1=O)C[C@@H](C(C)C)N2 82206540 DIXZPLARRBOJBP-ZDUSSCGKSA-N 322.453 2.499 0 1 DEAF C=CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 618020200 ITCXFSMHLFUCPH-UHFFFAOYSA-N 320.336 2.301 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cc4c(cn1)OCO4)[C@@H](C2)C3=O 587437118 WYKNQCALJNBLCC-BTDLBPIBSA-N 311.293 2.308 0 1 DEAF COc1nccc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c12 587094369 QPFZWTRSZQWNES-ZCFIWIBFSA-N 302.256 2.096 0 1 DEAF CN1CCN(c2ccc3nc(C4CCC(N)CC4)[nH]c3c2)CC1 587256945 WNWYADNHHKJZPE-UHFFFAOYSA-N 313.449 2.300 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C1CCS(=O)(=O)CC1)O2 587408479 BZDMDNGDSWSNNA-INIZCTEOSA-N 323.414 2.126 0 1 DEAF COC(=O)c1cc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2cn1 587134715 KWIKCHLZGALQGV-UHFFFAOYSA-N 304.256 2.272 0 1 DEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(F)c(F)cc2[nH]1 587256728 PJIPBVCRLYUNDP-SNVBAGLBSA-N 311.332 2.443 0 1 DEAF COC(=O)c1cc(Cl)c2nc(-c3ncc(N)cn3)[nH]c2c1 587252728 KPUOSGYJEARLFE-UHFFFAOYSA-N 303.709 2.042 0 1 DEAF COc1cc2c(cc1OC)C(=O)N(CC(C)=O)/C(=C\Cl)N2 957584890 XXPGINDQTSBTOZ-MLPAPPSSSA-N 310.737 2.198 0 1 DEAF O=C(C[C@@H]1NS(=O)(=O)O[C@H]2CCCC[C@H]12)c1ccccc1 12472995 PQGYLLIOELUVFT-IPYPFGDCSA-N 309.387 2.051 0 3 DEAF N[C@@H](C[C@@H]1C(=O)Nc2ccccc21)C(=O)OCc1ccccc1 1857655003 UFWZQBCQKHVDKR-GJZGRUSLSA-N 310.353 2.183 0 1 DEAF CC(C)(C)C(=O)N1C[C@@H](F)[C@H](OCc2nc3cccnc3[nH]2)C1 2356464473 LGPMRPJREJEXEN-ZYHUDNBSSA-N 320.368 2.070 0 1 DEAF Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 4731058 FFCDJPNNTYBAHH-AZQPONJRSA-N 324.380 2.131 0 1 DEAF CN1CC[C@@H](CC(=O)O)[C@H](Cc2nc3ccc(F)cc3[nH]2)C1 2356309365 ZGZVCYQIXWBSGH-WDEREUQCSA-N 305.353 2.287 0 1 DEAF COc1cc([C@@H]2COc3ccc(CO)cc3[C@H]2O)ccc1O 2356618280 LRSHXCBPHBAELZ-SUMWQHHRSA-N 302.326 2.103 0 1 DEAF CC(=O)O[C@@H]1CC(C)=CCC(=O)[C@H](C)C[C@@H]2OC(=O)[C@@H](C)[C@@H]21 2356648784 PRGOXDRZYVDBGK-UVABKVKNSA-N 308.374 2.431 0 1 DEAF CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@H]2CCC[C@H](C)[C@@]12C 238748940 YRYLPGBBQAUIFV-BVHBLFFMSA-N 308.374 2.326 0 1 DEAF O=S1(=O)N=C(NC23CCC(CC2)CC3)O[C@H]2CCCC[C@H]21 96273948 QYRXNYVDNXONGZ-SBEAFCBVSA-N 312.435 2.326 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1c(O)cc(O)cc1O)[C@@H](C2)C3=O 587451149 PDVUTJRCPZMFTL-DYZYQPBXSA-N 314.293 2.301 0 1 DEAF O=Cc1cc(Br)cc(-c2nc3cnnc(O)c3[nH]2)c1 586982866 RBPWYVMAJRBAGL-UHFFFAOYSA-N 319.118 2.301 0 1 DEAF NS(=O)(=O)c1cccc2nc(-c3ccc(O)cc3Cl)[nH]c12 587056120 YZJDQCRSTGUQNW-UHFFFAOYSA-N 323.761 2.236 0 1 DEAF CCOC(=O)c1cc(-c2ccc3c(O)nc(O)nc3n2)oc1C 587561486 RQSHBMTVOTVFJZ-UHFFFAOYSA-N 315.285 2.181 0 1 DEAF Nc1cccc(C(=O)O)c1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 587250379 NVMHUABQDJNXGW-UHFFFAOYSA-N 309.285 2.092 0 1 DEAF CC1=CC[C@@H](C(C)(C)OC(=O)CSC[C@H](O)CO)CC1 1857747368 RVDWSMMLQWPSQS-CHWSQXEVSA-N 302.436 2.141 0 1 DEAF Cc1ccc(OCC(=O)N(CCO)Cc2cccs2)cc1 1772616094 SJSGIQVMWSXFHD-UHFFFAOYSA-N 305.399 2.456 0 1 DEAF CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2c(N)n[nH]c12 5543632 GTUBFTHBTJTYIJ-UHFFFAOYSA-N 302.721 2.152 0 1 DEAF Cc1ccccc1CNC[C@]1(O)CCCN(CC(C)(C)C)C1=O 11841435 YTUDWTJUDFLYLJ-LJQANCHMSA-N 318.461 2.484 0 1 DEAF CC(C)=C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N[C@@H](C)C(=O)N21 209982406 AORFJRDEHPKMGH-IUIKQTSFSA-N 323.396 2.447 0 3 DEAF CC[C@H](C)C(=O)c1cnn2c(C3CCNCC3)cc(O)nc12 1857557888 YGPBFOIHDMNOGN-JTQLQIEISA-N 302.378 2.131 0 1 DEAF CCCN1CCC[C@@H](c2nc3ccc(F)c(C(N)=O)c3[nH]2)C1 1857570778 GYUDCCQEFGMQHN-SNVBAGLBSA-N 304.369 2.390 0 1 DEAF COc1ccc2c(c1)O[C@@H](OC)[C@@H](c1ccc(O)cc1O)[C@H]2O 1857634141 UFTPSDHXJSUQFS-YESZJQIVSA-N 318.325 2.289 0 1 DEAF CNC(=N)NC[C@]1(C)[C@H]2CC[C@H](C)[C@@]13CCC(C(=O)O)=C3C2 2356423857 DYLVCTZZPZCBMA-BNBDDXAPSA-N 305.422 2.348 0 1 DEAF CC=CC(C)=C[C@H](C)C(=O)C[C@@H]1C[C@H](CC(N)=O)CC(=O)O1 2356597383 FFZDOSTVPSVWNB-MJBXVCDLSA-N 307.390 2.301 0 1 DEAF COc1cc(OC)c2c(c1O)O[C@H](c1ccccc1)[C@H](O)C2=O 2356660618 JJZWXZHIIUVDTN-HZPDHXFCSA-N 316.309 2.087 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)[C@H]1C[C@H]2CC[C@H]1C2 253680054 ANWXKCAWLVVCJP-IXOXFDKPSA-N 313.419 2.004 0 1 DEAF COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(OC)nc3[nH]1)C2 587246204 DQRHDZHLWVNRHD-GOSISDBHSA-N 324.384 2.318 0 1 DEAF COC(=O)CC[C@H](N)c1nc2cccc(Br)c2[nH]1 587258642 PXRMFXCMMVAHQF-QMMMGPOBSA-N 312.167 2.278 0 1 DEAF Nc1cc(C(=O)O)ccc1Cc1nc2cncc(Cl)c2[nH]1 587249879 OYCDMQCMFWNGCB-UHFFFAOYSA-N 302.721 2.483 0 1 DEAF Cc1ccn2c(C)c(-c3ccc4c(O)nc(O)nc4n3)nc2c1 587556532 VXUYQMGCRNJMQO-UHFFFAOYSA-N 307.313 2.368 0 1 DEAF CN[C@@H](c1cccnc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587224183 QFMHDSAWSGVRRQ-VIFPVBQESA-N 308.267 2.027 0 1 DEAF COc1cc2c3c(c1)O[C@](C(=O)O)(c1cccs1)[C@@H](C2)C3=O 587448702 BLAKDWDELKQWAT-QFYYESIMSA-N 316.334 2.484 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]1NC(C)=O)CC2=O 587471293 QKZMPPVMBSQSSL-NVXWUHKLSA-N 303.358 2.347 0 1 DEAF Cn1cc(-c2nc3c(O)nc(S)nc3[nH]2)c(C(F)(F)F)c1 587115740 ZQJDKTLDVPLNCS-UHFFFAOYSA-N 315.280 2.372 0 1 DEAF CCCc1n[nH]cc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963472129 PADBJUWOUUNNND-BBRMVZONSA-N 315.373 2.065 0 1 DEAF COc1ccc(C(=O)OC2C[C@@H]3CC[C@@H](C2)N3O)cc1OC 100900383 QKXIPWXFQDIWOM-RYUDHWBXSA-N 307.346 2.245 0 1 DEAF in-vitro CNc1cc(NC)cc(NS(=O)(=O)c2ccc(N)cc2)c1 26724364 WZUGVUIDNNAJLO-UHFFFAOYSA-N 306.391 2.153 0 1 DEAF O=C(NCCN1CCCCC1)[C@H](c1ccccc1)N1CCCC1 68414913 XUEQVHHBDVPKOG-SFHVURJKSA-N 315.461 2.426 0 1 DEAF CN1C(=O)[C@H](Cc2cn(C)c3c(Cl)cccc23)NC1=S 28526339 KDVDIGFRBZSVOL-NSHDSACASA-N 307.806 2.089 0 1 DEAF C[C@@H](O)CC[C@@H](O)C[C@@H](O)CCCCCCCCC(=O)O 231929884 SVZYWAXPIAVKCO-QLFBSQMISA-N 304.427 2.465 0 1 DEAF O[C@H]1CC[C@H](Nc2ncc3ccc(N4CCCC4)nc3n2)CC1 473118907 LXNOQKIBARYULG-HDJSIYSDSA-N 313.405 2.340 0 1 DEAF CCOC(=O)[C@]1(C)[C@H](C)NC(=S)N(C)[C@H]1c1ccc(O)cc1 473153936 DHAOZGDLHAKUTC-YNZJMPHRSA-N 322.430 2.211 0 1 DEAF CC(C)[C@H](CO)Nc1nccc(-c2c[nH]nc2-c2ccncc2)n1 299850234 SEWLHIXJSXIIIA-HNNXBMFYSA-N 324.388 2.358 0 1 DEAF FC(F)(c1ccccn1)c1nc2c(S)nc(S)nc2[nH]1 587090448 QQCSRAMFRDVZJD-UHFFFAOYSA-N 311.342 2.465 0 1 DEAF CCOC(=O)CC[C@]1([C@@H](C)O)CC(=O)c2cc(C)cc(N)c2O1 587401357 WCBOAOFSVJKYGK-PIGZYNQJSA-N 321.373 2.005 0 1 DEAF COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(CO)cc3[nH]1)C2 587246001 CFTIPABTKXTNBZ-LJQANCHMSA-N 323.396 2.407 0 1 DEAF C[C@H]1CC(=O)N(CN2CCC(Cc3ccccc3)CC2)C1=O 1772617316 IUIQQSQJNCBWNF-AWEZNQCLSA-N 300.402 2.294 0 1 DEAF COC(=O)[C@H]1[C@@H](c2ccc([S@@](C)=O)cc2)C[C@@H]2CC[C@H]1N2C 101876462 YBLWMYFOFQPXMI-FEZWBDHYSA-N 321.442 2.163 0 1 DEAF COc1ccc(CNc2ncnc3c(C(N)=O)cccc23)cc1 114347248 MCWWUUPMCGUKMO-UHFFFAOYSA-N 308.341 2.349 0 1 DEAF C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3ccc(N)cc3O)CCN12 26283703 ZBMFUBMGENJQCO-KWCYVHTRSA-N 303.406 2.110 0 1 DEAF O=C(O)CCCCCC[C@@H](O)[C@H](O)CCCCCCCO 33820356 QYFKWJDDTDCJRS-HUUCEWRRSA-N 304.427 2.466 0 1 DEAF COc1ccc(N2CCn3c2nnc(-c2ccccc2)c3=O)cc1 45245833 DUHSQKBLGVKTSC-UHFFFAOYSA-N 320.352 2.466 0 1 DEAF COC(=O)[C@@H]1[C@H](C)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440779 AXPWWYIJIHHFBB-NXBPRGJYSA-N 316.353 2.401 0 1 DEAF NC(=O)c1cccc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c12 587154409 FEAYYEZKVCAOCZ-GTNSWQLSSA-N 310.332 2.142 0 1 DEAF CCOC(=O)[C@H](F)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C 587650219 PYKGTQHBCQEOBO-GFCCVEGCSA-N 313.350 2.454 0 1 DEAF COc1cccc(Cc2cnc3nc(O)nc(O)c3c2)c1F 587368541 SPOHDTNGTCZLAH-UHFFFAOYSA-N 301.277 2.175 0 1 DEAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(Br)c(C)c2[nH]1 587234457 GGMFYOFMTKGAHA-SFYZADRCSA-N 308.179 2.483 0 1 DEAF CC[C@@]1(c2nccn2C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963014884 AVAVMJQFTNLGQT-KZULUSFZSA-N 310.401 2.127 0 1 DEAF O=C(NCC1CCCCC1)c1cc(=O)c2ccnc(O)c2o1 1772654343 VFKODQDTPYSCET-UHFFFAOYSA-N 302.330 2.204 0 1 DEAF CC(=O)c1cccc(OCc2cc(C(=O)NC3CCC3)n[nH]2)c1 12199972 BXCAPCWFTVSSDM-UHFFFAOYSA-N 313.357 2.474 0 1 DEAF COc1ccccc1C1=C(N2CCc3ccccc32)C(=O)NC1=O 14946041 BRAUILVAENFWMQ-UHFFFAOYSA-N 320.348 2.125 0 1 DEAF Cc1nc(CCN2C[C@@H]3C[C@H]2CN3)cc(-c2cccs2)n1 1857544842 IZVKJZKNYXPMQN-KBPBESRZSA-N 300.431 2.102 0 1 DEAF COc1ccc(C(=O)N[C@H]2N=C(C)c3ccccc3NC2=O)cc1 58634977 QKCFJNNWOSSBGO-MRXNPFEDSA-N 323.352 2.212 0 1 DEAF CS(=O)(=O)Nc1cccc(OCCNCc2ccccc2)c1 26752574 ZMVMIDCCNZYMFG-UHFFFAOYSA-N 320.414 2.227 0 1 DEAF Cc1c(C)c2c(c(C)c1N)C[C@@](C)(CN1CCN(C)CC1)O2 22934330 DJRAXPXYCLABSD-SFHVURJKSA-N 303.450 2.135 0 1 DEAF COc1cc2c(cc1O)CN1CCC3=CC[C@H](OC(C)=O)[C@@H]2[C@@H]31 14660545 LSBMSYLHJUUWMU-CGTJXYLNSA-N 315.369 2.334 0 1 DEAF biogenic COc1cccc(NC(=S)NCc2nc(Cl)cnc2N)c1 71281403 YQNHEZMGXWWWOZ-UHFFFAOYSA-N 323.809 2.207 0 1 DEAF Cc1ccc(-c2nc(C(=O)N[C@@H](C(=O)O)C(C)C)co2)cc1 82069986 HNCFBQULSHXPIK-CYBMUJFWSA-N 302.330 2.489 0 1 DEAF CO[C@@H]1[C@@H](c2ccccc2)[C@@H](c2ccccc2)[C@H](O)C(=O)N1C 238771510 HGOXSQCBJLZRJO-VUHPKUFZSA-N 311.381 2.359 0 1 DEAF Cc1cc(=O)cc2c3c1[C@@H]1O[C@H]4[C@H]5OC(=O)[C@](CC2)([C@H]3[C@H]51)[C@@H]4C 257523667 QNJIIOHVULPMRL-WRGANDAMSA-N 310.349 2.016 0 1 DEAF CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)/C=C\c3ccccc3)C[C@H]1N2 253637663 CCOMGSUMGPUTGC-MOLQGFAESA-N 315.369 2.068 0 1 DEAF Cc1ccc(OCc2cc(C(=O)N[C@H]3CCOC3)no2)cc1C 12596760 ZMWGAWIPZOXFAY-ZDUSSCGKSA-N 316.357 2.389 0 3 DEAF C=C1C(=O)O[C@@H]2C3=C(C)C[C@H](OC(C)=O)C[C@]3(C)CC[C@]12O 15057311 DOHRVHAOURGWKT-YVVXQTMVSA-N 306.358 2.041 0 1 DEAF biogenic Cc1oc(C(=O)N2C[C@H]3CNC[C@@H](C3)C2)cc1Br 169711276 CHZBZKYOPMCQHO-NXEZZACHSA-N 313.195 2.032 0 1 DEAF CC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)C[C@@H](O)C3 2356407270 VNGDRRQGKMEADM-NSHDSACASA-N 300.310 2.252 0 1 DEAF O=C(O)[C@H]1C(c2ccccc2)=NO[C@H]1C(=O)Nc1ccccc1 2356407554 DZLHLIVRJZZSAU-DZGCQCFKSA-N 310.309 2.129 0 1 DEAF COc1ccc2c(c1)=C(c1ccccc1)NN=C(c1ccco1)N=2 6556081 GVCDYTWQLRMVTD-UHFFFAOYSA-N 317.348 2.029 0 3 DEAF OCCN(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 103277858 MEIZOQLJUOTFHL-UHFFFAOYSA-N 307.357 2.438 0 1 DEAF COc1cccc(CC(=O)N[C@@H](C)c2onc(C)c2C(=O)O)c1 2356302320 RLTHKOUCAALZCE-JTQLQIEISA-N 318.329 2.110 0 1 DEAF Nc1cc(C(=O)N2CCCCC2)cc2nc(-c3ccco3)nn12 26977235 LUUSEYRGIWCHGC-UHFFFAOYSA-N 311.345 2.198 0 1 DEAF CC[C@H](O)C(C)=CC[C@H](C)C=C1CN2CCC[C@@H]2[C@](C)(O)[C@H]1O 2356518062 DQSBNMJLDZIARX-DYTYQCPDSA-N 323.477 2.246 0 1 DEAF CC(=CC[C@]1(c2ccccc2N(C)C)CCN(C)C1=O)C(=O)O 2356585980 HVGGIBSRIUYNNK-GOSISDBHSA-N 316.401 2.274 0 1 DEAF CC(C)[C@@H](NC(=O)c1ccc(-c2cccc(O)c2)cc1)C(N)=O 64348964 LIHXFKSRELDIPD-MRXNPFEDSA-N 312.369 2.299 0 1 DEAF CC(=O)Nc1nc(C)c(-c2nc(CC(C)(C)CO)no2)s1 68267309 HSOGBFZSVJIAOW-UHFFFAOYSA-N 310.379 2.021 0 1 DEAF CNC(=O)Nc1cc(-c2cccc(OC)c2)sc1C(N)=O 72114638 WTHSSEJAXLDFQE-UHFFFAOYSA-N 305.359 2.274 0 1 DEAF COc1cc2[nH]c(=S)n(-c3cccnc3)c(=O)c2cc1OC 82149554 PTABFNRADHNFKA-UHFFFAOYSA-N 315.354 2.460 0 1 DEAF C[C@@H]1CCCCN1c1nc(N2CCOCC2)c2cccnc2n1 49033058 RTJRPPWCMWELFS-CYBMUJFWSA-N 313.405 2.240 0 1 DEAF O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2CC3)S(=O)(=O)[C@@H]2[C@H]1[C@H]1C=C[C@H]2CC1 254135294 ZBFAHGPVNZFJMD-KVUMHHHDSA-N 304.411 2.146 0 3 DEAF Cc1ccc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)s1 587563952 MHKPOCPIPKNXKI-UHFFFAOYSA-N 317.326 2.100 0 1 DEAF CCn1c(-c2ccc3c(O)nc(O)nc3n2)nc2ccccc21 587558844 UPNYHCYSCBHRIX-UHFFFAOYSA-N 307.313 2.473 0 1 DEAF C[C@H](O)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608834 MSLASORBJXONHD-NCHVAJSOSA-N 300.310 2.493 0 1 DEAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2c(N)ncnc2[nH]1 586915111 AZKLGVDAXYJCPD-APPDUMDISA-N 323.356 2.152 0 1 DEAF CC[C@]1(C(N)=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587747577 MMDHIBCBAPXGSD-CPFSXVBKSA-N 315.186 2.213 0 1 DEAF Cn1cc(-c2ncc(-c3nc4nc(Cl)c[nH]c-4n3)s2)cn1 587022227 WNQAFBABVWJJPJ-UHFFFAOYSA-N 317.765 2.482 0 1 DEAF CC(C)(N)[C@]1(c2ccccc2)NCCc2nc3ccccn3c21 962982546 IUHURWMXHYJPGM-LJQANCHMSA-N 306.413 2.461 0 1 DEAF CCC(=O)N(c1ccccc1)C1CCN(CC(=O)OC)CC1 13822759 UBKCQRCHCCIVHO-UHFFFAOYSA-N 304.390 2.067 0 1 DEAF COc1ccccc1C(=O)NC(=O)OC1C[C@@H]2CC[C@H](C1)N2C 13454248 ZGVSCPHVLWZKRL-FUNVUKJBSA-N 318.373 2.187 0 1 DEAF Cc1nn(C)c2nc3cc(N)ccc3c(NCCCN(C)C)c12 169325935 LAENJEIHHHUKIP-UHFFFAOYSA-N 312.421 2.376 0 1 DEAF C=[S@](N)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 169729149 MPLZOYCCCNJJLK-QFIPXVFZSA-N 313.378 2.103 0 1 DEAF COC(=O)c1cc(-c2cc(F)cc(OC)c2)c(=O)n2c1CCC2 203461151 ODUHKBWEOODUHM-UHFFFAOYSA-N 317.316 2.396 0 3 DEAF COc1ccc(OC)c(C[C@H]2CCc3nc(N)nc(N)c3C2)c1 7330 YGCBRLOKQASAIE-SNVBAGLBSA-N 314.389 2.006 0 1 DEAF CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)C(C)C)[C@@H](C1)N2C 2356446575 ADNCMUUXIVQCLS-XQLPTFJDSA-N 309.406 2.299 0 1 DEAF CC1(C)OCC2=CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@@]3(C)[C@H]2CO1 2356395551 RRYVAIMRWICAQE-HITLURFISA-N 310.434 2.491 0 1 DEAF O=C1COc2cc(Br)ccc2N1C[C@H]1CCCO1 103202430 POCBOTLWWPIKGO-SNVBAGLBSA-N 312.163 2.354 0 1 DEAF COc1ccccc1C(=O)c1c(NCc2ccccc2)c(=O)c1=O 102917599 INLBMJFEKAXFFB-UHFFFAOYSA-N 321.332 2.134 0 1 DEAF CC=Cc1cc(=O)c([C@H]2OC(=O)c3cc(O)cc(OC)c32)c[nH]1 2356599110 NVUHVZUPJHEJGT-MRXNPFEDSA-N 313.309 2.382 0 1 DEAF O=S1(=O)NCCN1Cc1cccc(Oc2ccc(F)cc2)c1 72127907 ACXANAASEYCXKY-UHFFFAOYSA-N 322.361 2.268 0 1 DEAF C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/[C@H](O)[C@@H](C)c1cc(O)cc(=O)o1 85593738 FDSYJSBLPXPUKP-GXPHJDMNSA-N 308.374 2.329 0 1 DEAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2[C@@]31O 473093476 UNQGXPNIGKIKQI-LJQANCHMSA-N 320.348 2.382 0 1 DEAF CC(C)(C)C(=O)NC(=S)n1ncc2ccc(Cl)cc2c1=O 587655210 WSTBTQMNDPOOKC-UHFFFAOYSA-N 323.805 2.345 0 1 DEAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2cc(N)ncc2[nH]1 587071290 ZLXQLRUQQAGIKZ-JTQLQIEISA-N 301.781 2.479 0 1 DEAF C[C@@]1(C(N)=S)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587614353 RZPYAMMFGWGJTB-BLLLJJGKSA-N 315.350 2.399 0 1 DEAF CC(C)c1[nH]c2ccc(S(C)(=O)=O)cc2c1-n1cncn1 587651546 VYZQBGSEORNQJL-UHFFFAOYSA-N 304.375 2.276 0 1 DEAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3O[C@H]3C)[nH]c2c1 586917870 XBUHVTZYECZNRL-TVQRCGJNSA-N 309.391 2.053 0 1 DEAF Cn1nnc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1C(F)F 587128159 GURSWSSFBNXUGK-NSHDSACASA-N 307.264 2.020 0 1 DEAF Cc1nc2ccccc2nc1-c1ccc2c(O)nc(O)nc2n1 587553592 CQUGRTJOUNSSNP-UHFFFAOYSA-N 305.297 2.355 0 1 DEAF Cc1cnc2[nH]c(Cc3ccccc3NS(C)(=O)=O)nc2c1 586948414 GDKIDLGAQXADOU-UHFFFAOYSA-N 316.386 2.229 0 1 DEAF Cc1[nH]ncc1-c1cc2nc([C@@H]3CCCN3)[nH]c(=O)c2s1 145173331 BSUIEXGJEQMCJC-VIFPVBQESA-N 301.375 2.108 0 1 DEAF CN(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C#N)C1 1857547583 KSOZWQBUSGXGGU-MRXNPFEDSA-N 324.388 2.106 0 1 DEAF O=C(C1CC1)N1C[C@H](F)[C@@H](OCc2nc3ccccc3o2)C1 2356302561 ZBSDRJPJYJWCHO-FZMZJTMJSA-N 304.321 2.303 0 1 DEAF COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C)c2n1 4239068 VBPDUDJRVPWDLO-UHFFFAOYSA-N 302.721 2.053 0 1 DEAF CCC[C@H](NC(=O)[C@H](NCc1ccccc1)C(C)C)C(=O)O 27744774 QBBBNVSEILDMQA-LSDHHAIUSA-N 306.406 2.170 0 1 DEAF C[C@H]1CC=C(Nc2ccc(O)cc2)c2ncc(C(=O)O)c(=O)n21 100789224 YOQFYEYPHVKNTD-VIFPVBQESA-N 313.313 2.065 0 1 DEAF COc1cc2nc(=O)n3[nH]c(-c4ccccc4)nc3c2cc1OC 100540009 NEFKZIWMZDVUDX-UHFFFAOYSA-N 322.324 2.255 0 3 DEAF CCC(=O)N1CC[C@@]1(C)C(=O)Nc1ccc(OC)c(OC)c1 61929358 FUUJFXICVPENEX-INIZCTEOSA-N 306.362 2.043 0 3 DEAF Fc1ncc([C@H]2C[C@H]3CC[C@@H]2N3)cc1I 27524976 IVSRSMVTILYLMK-MRTMQBJTSA-N 318.133 2.433 0 1 DEAF CC(=O)O[C@H]1CC=C(C)CCC2=C(CO)C(=O)O[C@H]2C=C1C 2356462235 KHGWZYVQWFPLPX-HOTGVXAUSA-N 306.358 2.209 0 1 DEAF O=c1[nH]c2cccc(N3CCN(Cc4ccccc4)CC3)c2[nH]1 26648578 MKJHGVZTPBBKML-UHFFFAOYSA-N 308.385 2.178 0 1 DEAF CC=C1CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@]2(O)C[C@H]1[C@@H]3CO 2356545369 JEFLYFHWFMNAAP-YEWFCNIMSA-N 310.397 2.128 0 1 DEAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCCF)ncc23)ccn1 219745849 ZHVONMYFBWKWRZ-UHFFFAOYSA-N 314.324 2.419 0 1 DEAF O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2c(c1)CCO2 34658973 KUIRWLGQLSJBBC-QGZVFWFLSA-N 300.358 2.043 0 1 DEAF CC(C)N1CCCC[C@H](NC(=O)c2ccc(F)c(F)c2)C1=O 199718271 AVCLFZPYUFSQBA-AWEZNQCLSA-N 310.344 2.484 0 3 DEAF COc1ccc(OC)c2c1OCc1cc(CO)cc(O)c1C2=O 238783014 DOKRMVDLGJSCQD-UHFFFAOYSA-N 316.309 2.025 0 1 DEAF Cc1cnn2c1n[n+]([O-])c1ccc(NCc3ccccc3)cc12 95575299 AWUDKFYHXULEOC-UHFFFAOYSA-N 305.341 2.436 0 1 DEAF COc1cc(O)c2c(c1O)[C@H]1O[C@@H]3O[C@H]4CC[C@@H]3[C@@H](C2=O)[C@]41C 238733972 OTRFGWOUMRJFGT-CJHXGYTJSA-N 318.325 2.131 0 1 DEAF Cn1cc(-c2ccc3nc(C(=O)NCc4ccco4)cn3c2)cn1 299826249 YNMHOBWVMUHHDH-UHFFFAOYSA-N 321.340 2.258 0 1 DEAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)C(=O)OC)CC2=O 587478414 JPCJPCLHHMILMN-QGZVFWFLSA-N 320.341 2.201 0 1 DEAF Nc1cnnc(-n2ncc3ccc(Cl)cc3c2=O)c1Cl 587652120 WPOQRWSJAPZEOW-UHFFFAOYSA-N 308.128 2.065 0 1 DEAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3O[C@H]3C)[nH]c2c1 586917271 ORBDFJVOENLJLD-TVQRCGJNSA-N 309.391 2.101 0 1 DEAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc(Cl)cc2[nH]1 586922534 VSHWOXGJZJZAPK-UHFFFAOYSA-N 324.793 2.065 0 1 DEAF Cc1ccnc2c1CCN[C@@H]2c1cccc(O[C@@H](C)C(=O)O)c1 963073616 WNDGVSSSBLGKFD-BLLLJJGKSA-N 312.369 2.477 0 1 DEAF CCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(CC)c1 169317289 SMPUTFPRIJXBAZ-OAHLLOKOSA-N 323.437 2.128 0 1 DEAF CCC[C@@H]1N=C(N)N=C(N)N1c1ccc(Br)cc1 13809222 SCNQDTMQBLHLJC-SNVBAGLBSA-N 310.199 2.025 0 1 DEAF CC(C)(C)C(=O)N1N=CC[C@@H]1c1ccc(S(C)(=O)=O)cc1 1857538970 BNEBONHNRMQHEE-CYBMUJFWSA-N 308.403 2.395 0 1 DEAF CCc1cccc(NC(=O)c2cncc(N3C[C@@H]4C[C@H](C3)N4)c2)c1 1857574719 MDGVMKLLRUZDLB-CALCHBBNSA-N 322.412 2.447 0 1 DEAF COc1cccc(OC(=O)COC(=O)c2ccc(O)cc2)c1 1857579696 STYZVNWUKXTOST-UHFFFAOYSA-N 302.282 2.163 0 1 DEAF CN1[C@H]2CC[C@@H]1CC(n1nnc3ccc(Cl)cc3c1=O)C2 10166 FCMQXNMRBYNKHC-FOSCPWQOSA-N 304.781 2.243 0 1 DEAF O=c1[nH]c2nonc2nc1Nc1ccc(C(F)(F)F)cc1F 1911573518 KDNCXQGBVKEKJZ-UHFFFAOYSA-N 315.186 2.208 0 1 DEAF O=C1OC[C@H](Cc2cccc(O)c2)[C@@H]1[C@@H](O)c1cccc(O)c1 2356305102 NRAPUSPCLWHFAN-XKQJLSEDSA-N 314.337 2.163 0 1 DEAF O=C(O)CS[C@H](CC(=O)c1ccc(Cl)cc1)C(=O)O 28466537 UCWRSOBWVITOIZ-SNVBAGLBSA-N 302.735 2.184 0 1 DEAF CC(=O)NC[C@H]1CC(c2ccc(N3CCCC3)c(F)c2)=NO1 26820507 DTWBPWINMUHOOF-CYBMUJFWSA-N 305.353 2.055 0 1 DEAF COc1ccc2c(c1)CC[C@H](N1CC=CC1)[C@H]2N(C)C(C)=O 27763138 HPFQRPOGSLLQPU-ROUUACIJSA-N 300.402 2.401 0 1 DEAF CC(=O)N[C@H](C(=O)NCc1c(F)cccc1F)c1ccco1 28002337 DMCAWCQIUPYXPG-AWEZNQCLSA-N 308.284 2.051 0 1 DEAF CC[C@@H](Sc1ccc2nnc(-c3cccnc3)n2n1)C(=O)O 4327916 MTOCHBWHLWHWEV-SNVBAGLBSA-N 315.358 2.142 0 3 DEAF COc1ccccc1N1CCn2c1nnc(-c1ccco1)c2=O 72114199 OIKHZLRRBKLVDS-UHFFFAOYSA-N 310.313 2.059 0 1 DEAF CCCn1c(=O)c(NCC(CC)CC)c2n(c1=O)C[C@@H](C)N2 82207036 VSTYFCCSZBGOSI-LLVKDONJSA-N 308.426 2.082 0 1 DEAF Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(NCCO)n1 40394626 TYWQLFRYAYUDLZ-UHFFFAOYSA-N 319.336 2.244 0 1 DEAF COc1ccc(CCCc2nc3c(N)ncnc3[nH]2)cc1OC 587924773 FYROYDGYRXXJOW-UHFFFAOYSA-N 313.361 2.128 0 1 DEAF Cc1ccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2n1 586961759 LPLMAZPVXNPRFK-ZETCQYMHSA-N 302.363 2.197 0 1 DEAF CCOC(=O)N1CC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439130 UDYXUBWOCHVSPY-SJKOYZFVSA-N 317.341 2.044 0 1 DEAF Cc1ccc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2n1 586951369 YPMGBEDCVHIRJG-UHFFFAOYSA-N 302.359 2.305 0 1 DEAF Cc1c(Br)cnc2nc(-c3ncc(N)cn3)[nH]c12 587253023 XZKIVFRCIWWCHK-UHFFFAOYSA-N 305.139 2.068 0 1 DEAF CC[C@](C)(O)/C=C/[C@H](NC(=O)OCc1ccccc1)C(=O)OC 148188949 REWHYTQTQVFOAZ-AQSRPURJSA-N 321.373 2.172 0 1 DEAF CS(=O)(=O)c1cc(Nc2n[nH]c3cccnc23)ccc1F 166968123 DEYXZQSXEQLXMZ-UHFFFAOYSA-N 306.322 2.244 0 1 DEAF Cc1ccc2nc(C[C@@H]3CN(C)CC[C@H]3CC(=O)O)[nH]c2c1 2356306000 YAQUJFLFHWOUCJ-QWHCGFSZSA-N 301.390 2.456 0 1 DEAF COc1cc(-c2cc(=O)c3c(O)cc(ON)cc3o2)ccc1O 2356603647 IIFYHXIIAOOACU-UHFFFAOYSA-N 315.281 2.132 0 1 DEAF C[C@H]1CCCCN1c1nc(N2CCOCC2)c2ncccc2n1 49110021 JKPJJYBSHSSOJJ-ZDUSSCGKSA-N 313.405 2.240 0 1 DEAF CC(C)n1nc(C(=O)NCC2CCNCC2)c2ccccc21 42922122 CRKKBLJOBGERJR-UHFFFAOYSA-N 300.406 2.347 0 1 DEAF O=c1[nH]c(=O)c2ccc(-c3ccccc3C(F)(F)F)nc2[nH]1 144814259 SPXWBLVSCMCTEO-UHFFFAOYSA-N 307.231 2.297 0 1 DEAF CC[C@@H]1CCCCN1CCCNC(=O)[C@H]1CCC(=O)N1C(C)C 248162524 MGRYODOYTBAHBE-HZPDHXFCSA-N 323.481 2.157 0 1 DEAF CN[C@H](c1cccnc1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587221690 HGZGCDYZFHVSPB-GFCCVEGCSA-N 300.293 2.104 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Cl)n[nH]c1C(=O)O)O2 587381125 GKXFMJFKKFIXET-SECBINFHSA-N 321.720 2.358 0 1 DEAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2ncc[nH]c-2n1 587233532 QFXUERRVTNESHC-VHSXEESVSA-N 303.366 2.465 0 1 DEAF COc1cc(-c2nc3cnncc3[nH]2)nn1-c1ccccc1F 587156656 PNPABVMNXSMZLW-UHFFFAOYSA-N 310.292 2.353 0 1 DEAF CN1[C@H]2CC[C@@H](OC(=O)[C@@](O)(c3ccccc3)C3CC3)[C@H]1CC2 169336866 BPXUAGBSHBGEGS-YWTNHNAXSA-N 315.413 2.453 0 1 DEAF COC(=O)[C@@]1(Cc2ccc(O)cc2)C[C@@H]2Cc3ccccc3N2N1 6010215 WNEYFHLIWBGUFH-HNAYVOBHSA-N 324.380 2.186 0 1 DEAF C[S@@](=O)c1ccc(C(=O)c2ccc3n2CC[C@@H]3C(=O)O)cc1 25998091 ABAYTZCAEMGBIQ-YTEVENLXSA-N 317.366 2.028 0 1 DEAF OCCOc1cc(CC2CCNCC2)ccc1Br 115919303 PDFBBWHSRAIGNF-UHFFFAOYSA-N 314.223 2.362 0 1 DEAF O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)O[C@H]1CCOC1 115891789 ORQSUPVZELZCDF-AGLBCWCQSA-N 319.748 2.401 0 1 DEAF COc1cccc(NC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)c1 27987121 QAZUHUAWNWCDKV-CVEARBPZSA-N 306.406 2.292 0 1 DEAF CCOC(=O)CCCCNC[C@H](O)COc1ccccc1C 29209418 XRBQYEOKDOQJNX-HNNXBMFYSA-N 309.406 2.058 0 1 DEAF CC(=O)OCC1=C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)CC(C)=CCC1 2356524418 DEIQFRYIZZVEMA-FWYOQMDTSA-N 308.374 2.145 0 1 DEAF CC(=O)OCC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)CC(C)=CCC1 2356524419 DEIQFRYIZZVEMA-IPOQPSJVSA-N 308.374 2.145 0 1 DEAF C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]3CC[C@H](C(N)=O)[C@]3(C)CC[C@H]12 40676739 BLXUFWFNFRBFNQ-RCGPORILSA-N 316.445 2.385 0 1 DEAF CO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1ccc2c(c1)OCO2 617968736 DMEGZWGHHLXHAX-RVROTUBLSA-N 306.343 2.221 0 1 DEAF O=C(N[C@@H](CO)Cc1ccccc1)c1coc(-c2cc[nH]n2)c1 621430436 WEPJXGVQAWYDPU-CQSZACIVSA-N 311.341 2.003 0 1 DEAF Cc1c(-c2nc3nc(N)nc(Cl)c3[nH]2)oc2c1[C@H](O)CCC2 586904953 DOZXARDYFSOVEP-ZCFIWIBFSA-N 319.752 2.527 0 1 DEAF O=C(NNC(=O)c1ccc(-n2cccc2)cc1)c1ccc(O)cc1 17362284 SLOLUTPTXLQKQQ-UHFFFAOYSA-N 321.336 2.258 0 1 DEAF CC(C)CCN1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2 1857620290 VDVKTBSRNTUVHG-BZSNNMDCSA-N 316.445 2.438 0 1 DEAF CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)Cc1cccs1 27727356 UITLUWLCOBUHCC-VIFPVBQESA-N 315.416 2.077 0 1 DEAF COc1ccc(C(=O)C(Cn2ccnc2)Cn2ccnc2)cc1 28874407 BAFGAVKPEXMCJK-UHFFFAOYSA-N 310.357 2.288 0 1 DEAF COc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1 64447633 IBOOEVQOPIWXHO-UHFFFAOYSA-N 309.329 2.176 0 1 DEAF in-vitro COC(=O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O 117534738 LQWXMRRGVHUWEN-UHFFFAOYSA-N 320.732 2.010 0 1 DEAF O=C(N[C@H](CO)C1CCCCCC1)[C@H]1COc2ncccc21 213064336 DAJHPAKSBGHTKL-LSDHHAIUSA-N 304.390 2.005 0 1 DEAF COc1cc([C@H]2Oc3cc(O)cc(OC)c3C[C@@H]2O)ccc1O 14642721 BVMRDMUAFYCABS-SUMWQHHRSA-N 318.325 2.152 0 1 DEAF biogenic Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)nc1 71318550 GHGAAXVXSSNONN-UHFFFAOYSA-N 323.278 2.077 0 1 DEAF CO[C@H](CCC[C@@H](C)O)Cc1cc2cc(O)cc(O)c2c(=O)o1 49181703 ZGTIZWOZMKTBET-ZWNOBZJWSA-N 322.357 2.313 0 1 DEAF O=C(O)COc1ccccc1CN1CCC[C@@H]1c1cnccn1 257202386 ALNHTBPGYSWONH-OAHLLOKOSA-N 313.357 2.277 0 1 DEAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCc1ccncc1 253673057 PCPOUHKDNCIEQO-SJUNHDGSSA-N 322.408 2.457 0 1 DEAF NC(=O)c1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1 653866727 PKNQYZOKNCUDHE-UHFFFAOYSA-N 313.338 2.286 0 1 DEAF Nc1ncc(Cl)nc1-c1nc2cc3c(cc2[nH]1)OCCO3 587086390 IKDZSHCGEXGWAY-UHFFFAOYSA-N 303.709 2.027 0 1 DEAF N=C(N)c1ccc2nc(CCC(=O)c3ccc(N)cc3)[nH]c2c1 587251583 JHHHEDGCGMMVQS-UHFFFAOYSA-N 307.357 2.245 0 1 DEAF N[C@]1(c2nc3c(Cl)ncnc3[nH]2)C[C@H]1c1ccccc1F 587154360 DQVRPAYIMAXPBU-RMLUDKJBSA-N 303.728 2.487 0 1 DEAF COCCOc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587560002 SOWVVSRMYIPZLH-UHFFFAOYSA-N 313.313 2.128 0 1 DEAF Nc1ccnc2[nH]c([C@H](N)Cc3ccc(O)c(Cl)c3)nc12 587052412 SCHJXIYXUQRSJP-SNVBAGLBSA-N 303.753 2.142 0 1 DEAF CN(C)[C@@H]1CCCC[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962904126 BXDVGVKLJDOPKU-ZMSDIMECSA-N 306.381 2.124 0 1 DEAF CC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2 212256 IQRGQAFWVJWPKE-HXUWFJFHSA-N 309.778 2.246 0 3 DEAF O=c1cc(N2CCCC2)cnn1Cc1ccc(-n2cccn2)cc1 20637517 DQTZZMGPSUTXMA-UHFFFAOYSA-N 321.384 2.078 0 1 DEAF C[C@@H]1C/C=C/CCNC(=O)[C@@H](C)N(C)C(=O)c2ccccc2O1 100086803 IHKRERSRACEXBZ-KOABKASLSA-N 316.401 2.381 0 1 DEAF COc1ccc(Cn2c(=O)[nH]c3c(-c4ccco4)ncnc32)cc1 28877912 WXENQPLJVYIDOK-UHFFFAOYSA-N 322.324 2.437 0 1 DEAF CCOC(=O)[C@H](CCSC)Nc1ncnc2onc(C)c12 20941918 PDPBAAJWVPDLBN-VIFPVBQESA-N 310.379 2.023 0 1 DEAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)nc3)cc2)cn1 29129991 RIZLMEYLTVIRKG-UHFFFAOYSA-N 316.368 2.379 0 1 DEAF COc1c(C)c(O)c2c(c1C)O[C@](O)(c1ccccc1)C(=O)C2 38820029 FZVCJYFSLAWJNG-GOSISDBHSA-N 314.337 2.367 0 1 DEAF Cc1cc(N2CCNCC2)n2nc(-c3cccc(F)c3)cc2n1 72140809 FKVLGYWKOOHRMW-UHFFFAOYSA-N 311.364 2.253 0 1 DEAF O=[n+]1[nH]c2c(Br)cnn2c2cc(Cl)ccc21 377797800 PZLVTEQXEZMPJR-UHFFFAOYSA-N 300.523 2.146 0 1 DEAF CN(C)C[C@@]12COC[C@@H]1CN(Cc1ccc3ccccc3n1)C2 299842924 KGSPDGRFVSJISI-QFBILLFUSA-N 311.429 2.245 0 1 DEAF C[C@]1(CS(C)(=O)=O)CC(=O)c2ccc3c(c2O1)CCCC3 587532593 PLRPBIZJJISVLY-MRXNPFEDSA-N 308.399 2.334 0 1 DEAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(F)ccc3[nH]2)c1 586934943 BEYWZUXDFOXPCK-UHFFFAOYSA-N 322.365 2.384 0 1 DEAF Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1cccc(CO)c1 225933270 YWMPCCYNGABIMS-UHFFFAOYSA-N 309.325 2.340 0 1 DEAF COCCN1C(=S)N[C@@H]2c3ccccc3O[C@]13CCC[C@H]23 5005774 UYCNUHHBEWAARD-XPKDYRNWSA-N 304.415 2.453 0 1 DEAF Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CNCC3)cc1 19672203 OEWICPPTEKSIBM-UHFFFAOYSA-N 302.399 2.442 0 1 DEAF COc1cccc(OC(=O)COC(=O)c2cccc(O)c2)c1 1857550340 NSCOIEYGQNWWDW-UHFFFAOYSA-N 302.282 2.163 0 1 DEAF Cc1cc(C(=O)c2ccccc2)ccc1/C=C/S(N)(=O)=O 27626702 AVGKJMJCPFRSLS-MDZDMXLPSA-N 301.367 2.485 0 1 DEAF Ic1ccc([C@H]2C[C@@H]3CC[C@@H]2N3)cn1 100008828 HFZMLKBIAFLYRM-AEJSXWLSSA-N 300.143 2.294 0 1 DEAF Cc1cn([C@@H]2C[C@H](c3ccco3)N(C(C)(C)C)O2)c(=O)[nH]c1=O 64510690 BINJVCFLUWVAHB-YPMHNXCESA-N 319.361 2.114 0 1 DEAF Cc1cc(Nc2ccc(C(=O)n3ccnc3)cc2)n2ncnc2n1 20177634 ROGKDFQJAIEOHX-UHFFFAOYSA-N 319.328 2.061 0 1 DEAF CC[C@H](C)[C@@H]1NC(=O)C[C@H]2CCC(=O)[C@@H]2CC=CCCOC1=O 2356864636 VXNXEXBBMYGFHB-CFAJVAMVSA-N 321.417 2.396 0 1 DEAF C[C@@H](O)[C@@H](C)C(=O)OCC(=O)c1ccc(Br)cc1 34212532 ZQBYIWXDRNSUCD-RKDXNWHRSA-N 315.163 2.192 0 1 DEAF CCO[C@H](c1cc2ccc(=O)oc2cc1OC)[C@H](O)C(C)(C)O 14589881 SPEUNNBYNAGBGC-CVEARBPZSA-N 322.357 2.011 0 1 DEAF biogenic C[C@H](CNC(=O)C1=CC(C)(C)NC1(C)C)NCc1cccs1 40466766 HLBFECCJWJJGAC-GFCCVEGCSA-N 321.490 2.429 0 1 DEAF C[C@H]1C=CC2=CCC[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C[C@@H](O)CC(=O)O1 238776640 WWSNTLOVYSRDEL-RQJONLOBSA-N 306.402 2.353 0 1 DEAF N=c1[nH]c2nc(-c3cc4cc(N)ccc4o3)nc-2c(Cl)[nH]1 587251563 JDJFQURXCSJBTM-UHFFFAOYSA-N 300.709 2.366 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C(C(=O)O)OC(C)(C)C1)O2 587411447 JGMJOMBXTGXBAM-KRWDZBQOSA-N 317.341 2.449 0 1 DEAF O=C(NCCCCc1ccccc1)Nc1ncnc2[nH]ncc12 169339005 CSQDKTPZBGCMRH-UHFFFAOYSA-N 310.361 2.497 0 1 DEAF O=c1[nH]nc(Nc2ccccc2)c2nnn(Cc3ccccc3)c12 1647685 NALZIEJKBSGTGH-UHFFFAOYSA-N 318.340 2.307 0 1 DEAF Nc1ccc(-c2[nH]nc3nnc(N)c-3c2-c2ccc(N)cc2)cc1 101030181 NVQKJBVYRLMUGA-UHFFFAOYSA-N 317.356 2.385 0 1 DEAF CN(C)CCNc1n[nH]c(N)c1-c1nc2ccccc2s1 114400133 JTPCQNXOABMRFZ-UHFFFAOYSA-N 302.407 2.242 0 1 DEAF Cc1ccccc1-c1nnc(NC(=N)N(C)C[C@@H](C)O)s1 28007898 IJXXQTVNMGKSDA-SNVBAGLBSA-N 305.407 2.173 0 1 DEAF COc1cc(CCC(=O)C[C@@H](O)C[C@@H](C)CCCO)ccc1O 2356770740 GVBOTRUFBAZAIZ-BBRMVZONSA-N 324.417 2.452 0 1 DEAF O=[N+]([O-])/C=C1\N[C@H]2CCC[C@@H]2CN1Cc1ccc(Cl)nc1 35079165 ABZKYAOUVJBGKY-YTWPQICVSA-N 308.769 2.385 0 1 DEAF CC(=O)O[C@@H]1Cc2c(cc3oc(C)cc(=O)c3c2O)OC1(C)C 15266999 ZHMBJOBSCRAOAO-CQSZACIVSA-N 318.325 2.452 0 1 DEAF biogenic CN[C@@H](c1cccnc1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587225016 UVFUNXRXTTXEPO-ZDUSSCGKSA-N 300.293 2.104 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cn4c(n1)SCC4)[C@@H](C2)C3=O 587452552 OCJGDGNDOQWFBP-BONVTDFDSA-N 314.366 2.486 0 1 DEAF Cc1oc(C(=O)N2C[C@@H]3CNC[C@H](C3)C2)cc1Br 169711277 CHZBZKYOPMCQHO-UWVGGRQHSA-N 313.195 2.032 0 1 DEAF NC(=O)c1ccnc(-c2n[nH]c3cnc(-c4cccnc4)cc23)c1 205262597 XDYMUBVABLEPLQ-UHFFFAOYSA-N 316.324 2.181 0 1 DEAF CC(C)(CCO)NC(=O)c1cnc(C2CC2)c(OCC2CC2)n1 207345009 QWEQZKHCIUIAJZ-UHFFFAOYSA-N 319.405 2.034 0 1 DEAF O=C(O)C[C@@H](c1ccc(O)cc1)N1C(=O)c2ccccc2C1=O 1857630776 TXPFBUJRRNOBFT-AWEZNQCLSA-N 311.293 2.204 0 1 DEAF O=C1CC[C@H](C(=O)OCc2cc(Cl)ccc2OC(F)F)N1 3293273 YDHYMUSMEPVNRW-SECBINFHSA-N 319.691 2.263 0 3 DEAF Cc1cc(C(=O)NC(C)C)cc(S(=O)(=O)NC(C)C)c1C 4019153 NZZMCFIKQDIJHR-UHFFFAOYSA-N 312.435 2.128 0 1 DEAF COCC1=Nc2ncnn2[C@@H](c2cccs2)/C1=C(\O)OC 101715655 AGRWTAUJQARZJL-OCUQMRJBSA-N 306.347 2.078 0 1 DEAF CCNCCCN(CC)CCCCN(CC)CCCNCC 28219710 APGCNRXZPZFZKK-UHFFFAOYSA-N 314.562 2.410 0 1 DEAF CCc1nc(C(=O)N2CCC[C@H]2C(=O)N2CCCCC2)cs1 82073181 NGDDUUYDOCPQLM-ZDUSSCGKSA-N 321.446 2.323 0 1 DEAF CC(=O)O[C@@]12C(=O)C[C@H]3CCC[C@H](C)[C@@]3(C)[C@@H]1OC(=O)[C@@H]2C 238765978 YYMLSDZZIONHQX-BIBPTSMLSA-N 308.374 2.265 0 1 DEAF O[C@@H]1[C@H]2C[C@@]34CCCN5C[C@@H]1[C@@]1(c6ccccc6N[C@]21CC3)[C@@H]54 257474799 LMSFMPCZKLFSAS-WRUHHCHZSA-N 308.425 2.358 0 1 DEAF O=C(O)c1ccnc(-c2cn(CCOc3ccccc3)nn2)c1 473123515 VNWFVBKYDNHUKU-UHFFFAOYSA-N 310.313 2.117 0 1 DEAF O=S(=O)(O)c1ccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2c1 587093542 OIKBVPOAQKGASE-BQBZGAKWSA-N 306.265 2.475 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3c(cn1)OCCO3)O2 587395615 SNACOFXRHKOWFO-AWEZNQCLSA-N 312.325 2.450 0 1 DEAF COC(=O)c1ccnc2[nH]c(Cc3ccc(OC)cc3F)nc12 587148908 MQNJPIMYQOPREJ-UHFFFAOYSA-N 315.304 2.483 0 1 DEAF Nc1ncc(-c2nc3cc(Br)cc(F)c3[nH]2)c(O)n1 587253776 PLQWKPABPSMQSW-UHFFFAOYSA-N 324.113 2.209 0 1 DEAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](CC(=O)O)C1)[C@@H](C2)C3=O 587451142 PBWYTWTYSBNPHA-OVSFNBESSA-N 302.326 2.456 0 1 DEAF C[C@@]1([C@@H]2C[C@H]3CC[C@H]2O3)N[C@H](C(=O)O)Cc2cc(F)ccc21 962925502 VMZLNROTCDHBPT-OQAPJDJNSA-N 305.349 2.207 0 1 DEAF CC(C)(O)C(C)(C)N=c1nc(-c2ccncc2)[nH]c2cnccc12 1857582323 IDYBIWQRAAGTKU-UHFFFAOYSA-N 323.400 2.470 0 1 DEAF Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 224780 FFCDJPNNTYBAHH-GANFFNEQSA-N 324.380 2.131 0 1 DEAF CCn1c(CSc2nnc[nH]2)nc2cc(C(=O)O)ccc21 2641856 HMPOTKOSSZYUFA-UHFFFAOYSA-N 303.347 2.165 0 3 DEAF COc1c2c(c(O)c3c1OC[C@H](c1ccccc1)[C@H]3O)OCO2 59729531 ZMBBHXKABSUVRA-ZYHUDNBSSA-N 316.309 2.339 0 1 DEAF biogenic,in-vitro C[C@@H](C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C)[S@](=O)c1ccccc1 102080672 AIOAECAXKJDCSC-QBSOIHFESA-N 321.442 2.351 0 1 DEAF CC(=O)SC[C@@H]1CCCN([C@@H](C(=O)O)c2ccccc2)C1=O 26026458 MTJIVKJTNIDUPQ-UONOGXRCSA-N 321.398 2.331 0 1 DEAF CC(C)[C@@H](c1nnnn1Cc1ccccc1)N1CCSCC1 26291069 GLTCMKZKHZVDCB-HNNXBMFYSA-N 317.462 2.467 0 3 DEAF Nc1nc(N[C@@H]2CCCNC2)sc1C(=O)c1cccc(F)c1 71317438 NIIWDVWAZLNFPB-LLVKDONJSA-N 320.393 2.259 0 1 DEAF O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)C1(N2CCCCC2)CC1 36286294 CEZQNMXBDYZVET-DQFJYLTPSA-N 318.461 2.061 0 1 DEAF COc1c2c(cc3c1C(=O)[C@H](O)[C@H](c1ccccc1)O3)OCO2 14728415 MJAIKSJQFBNFDU-GJZGRUSLSA-N 314.293 2.101 0 1 DEAF biogenic Oc1c(-c2nc(Cc3cccnc3)n[nH]2)ncc2cccnc12 40422919 JHHVTQYJSISCSQ-UHFFFAOYSA-N 304.313 2.106 0 1 DEAF CCCCN1C(=O)N2Cc3cc(OC)ccc3[C@H]2CS1(=O)=O 96020201 SFVUOPWNJYVJHK-CQSZACIVSA-N 324.402 2.117 0 3 DEAF Cc1nc(NC(=O)CCCO)nc(C)c1OCc1ccccc1 95580428 UZQBBMIKZLCWFX-UHFFFAOYSA-N 315.373 2.383 0 1 DEAF C=CS(=O)(=O)N1CCN(Cc2ccc(Cl)c(F)c2)CC1 621478336 OWAQGRPQASSQSC-UHFFFAOYSA-N 318.801 2.070 0 1 DEAF Cc1cc2ccccc2c(C(C)(C)NC(=O)[C@@H]2[C@H]3CNC[C@H]32)n1 299858721 GSKQCADKMBMWTN-ZSHCYNCHSA-N 309.413 2.360 0 1 DEAF COc1ccc(CCCc2nc3c(O)ncnc3[nH]2)c(OC)c1 587928876 OJCCGAQGYWYABT-UHFFFAOYSA-N 314.345 2.251 0 1 DEAF C[C@@H](O)c1ncc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)s1 587021968 MPJHASIMTNHZHE-RXMQYKEDSA-N 301.331 2.322 0 1 DEAF Nc1ccc(F)c(Cc2nc3nc(Br)c[nH]c-3n2)c1 587141629 XSFJXOPFLXNRNR-UHFFFAOYSA-N 322.141 2.379 0 1 DEAF C[C@@]1(c2cn3ccccc3n2)NCCc2nc3ccccn3c21 962984923 OOZYEQTVCWMSCK-SFHVURJKSA-N 303.369 2.391 0 1 DEAF O[C@H](Cn1ccnc1)c1ccc(I)cc1 1857633619 DBDZNNAJCCTVIA-LLVKDONJSA-N 314.126 2.221 0 1 DEAF CCCc1cc(N2C[C@H](CNC(C)=O)OC2=O)ccc1C(C)=O 11524871 RHBBLIWHPXNREW-HNNXBMFYSA-N 318.373 2.303 0 1 DEAF NC(=O)Cn1c(=O)c(/C=C/c2ccc(F)cc2)nc2ccccc21 1857585082 FTXKZUZYTMLQDI-JXMROGBWSA-N 323.327 2.191 0 1 DEAF CC(=O)S[C@@H](C)C(=O)N1[C@H](C(=O)O)C(C)(C)SC1(C)C 27891325 XYRCIJOHOZMEBP-IONNQARKSA-N 319.448 2.198 0 1 DEAF CC(=O)O[C@@H]1C/C=C(\C)C[C@H]2OC(=O)C(C)=C2[C@@H](O)/C=C/1C 238733373 XDVSLGQADFJLSF-CMLFTTAJSA-N 306.358 2.207 0 1 DEAF COc1ccc2nc(NCC(C)C)c(S(C)(=O)=O)nc2c1 299856465 ITYMEDAKWSGUMZ-UHFFFAOYSA-N 309.391 2.110 0 1 DEAF Cc1noc([C@H]2C[C@H]3OCC[C@@H]3N(Cc3scnc3C)C2)n1 299841937 FFNCQNJLUSZJGH-RWMBFGLXSA-N 320.418 2.290 0 1 DEAF O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1ccccn1 299823904 BEHCLOAMXCIHRV-UHFFFAOYSA-N 311.276 2.450 0 1 DEAF NC(=O)c1cccc2nc([C@H](O)c3ccccc3Cl)[nH]c12 587059437 QBTZMWLXURWGQG-CYBMUJFWSA-N 301.733 2.397 0 1 DEAF CCOP(=O)(Cc1ccc2c(O)nc(O)nc2n1)OCC 587562477 BMIJBTUQBSYPSK-UHFFFAOYSA-N 313.250 2.202 0 1 DEAF CCCc1c(O)ccc2c1O[C@H](CCC(=O)C(=O)O)CC2=O 587488944 LIWMAJQQYPKCAX-SECBINFHSA-N 306.314 2.112 0 1 DEAF COC(=O)C[C@@H]1CN(C(=O)OCc2ccccc2)C(C)(C)O1 5837527 YDUZMOPITJLACJ-CYBMUJFWSA-N 307.346 2.323 0 1 DEAF CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccn1 169689970 MKGDTZLLSORCPO-JKSUJKDBSA-N 308.337 2.252 0 1 DEAF O=C(OC[C@@H]1C[C@H](C2(O)CCCCC2)C(=O)O1)c1ccccc1 1651492 UUEZLOIPRZRQIB-GJZGRUSLSA-N 318.369 2.470 0 1 DEAF CCO[C@H]1C[C@@H](c2ccccc2)[C@]2(C)C[C@H](C(=O)OC)ON2O1 6010154 OBURKRNNMHUNSS-HWMZRRJGSA-N 321.373 2.406 0 1 DEAF C[C@]12CC3(O)CC([C@H](N)C(=O)N4CCCCC4)(C1)C[C@](C)(C3)C2 101097143 YLRHWRRAEWUILR-XMMPCGPZSA-N 320.477 2.438 0 1 DEAF C[C@@H]1CC=C(Nc2ccc(F)cc2)c2ncc(C(=O)O)c(=O)n21 101476853 HQIDSURXTOVKPT-SECBINFHSA-N 315.304 2.498 0 1 DEAF c1ccc2c(c1)=NC1=C3[C@H]4CC[C@@H]([C@@H]5CCCN=C54)N3CCC=21 2356577808 SEOYRQOJGBVFNO-ZOBUZTSGSA-N 303.409 2.031 0 1 DEAF CCNCc1nc2c3ccccc3nc(N)c2n1CC(C)(C)O 40395176 FTWUQVWZQRLOFN-UHFFFAOYSA-N 313.405 2.047 0 1 DEAF CCOC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C 194848922 NMPOSNRHZIWLLL-JONQDZQNSA-N 317.385 2.258 0 1 DEAF Cc1cc(N2CCCN(C(=O)Cc3cccnc3)CC2)ccn1 82098733 YOAOFHBOKFMCBR-UHFFFAOYSA-N 310.401 2.066 0 1 DEAF CN1[C@@H](Cc2ccccc2)COc2cccc(F)c2S1(=O)=O 96020538 CFGYRDOWIHSZBH-ZDUSSCGKSA-N 321.373 2.450 0 3 DEAF OCCCn1cc(-c2c[nH]c3ncc(-c4ccncc4)nc23)cn1 473146769 DGOMZHQCSJHCHC-UHFFFAOYSA-N 320.356 2.266 0 1 DEAF O=C(O)c1cn(Cc2cccc(C(F)(F)F)c2)cc(O)c1=O 653895807 XHKAGTTYSFTGBR-UHFFFAOYSA-N 313.231 2.319 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(C=CN(C)[C@@H](C)C1=O)CC2=O 587481991 YMKUSFMSCGHLOI-BBATYDOGSA-N 315.369 2.465 0 1 DEAF FC(F)(F)c1ccn(CCc2nc3nc(Cl)c[nH]c-3n2)n1 587117867 HKPYXRFOIHRXSJ-UHFFFAOYSA-N 316.674 2.416 0 1 DEAF CCOC(=O)CC[C@]1(C)NCCc2ccc(C(=O)N(C)C)cc21 962921683 DANJCVGQZHLWKH-SFHVURJKSA-N 318.417 2.093 0 1 DEAF O=C(NCc1ccc(Cl)cc1CO)[C@@H]1COc2ncccc21 1772638250 YEKAADQJGPRWQG-CQSZACIVSA-N 318.760 2.020 0 1 DEAF COc1ccccc1NC(=O)COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2 5444727 ISEQPMHYYFVBRH-AGIUHOORSA-N 301.342 2.389 0 1 DEAF COc1cc(OC)c(-n2sc3ncccc3c2=O)c(OC)c1 13738532 AOQLPTRSBBZUOM-UHFFFAOYSA-N 318.354 2.473 0 1 DEAF O=C(/C=C/c1ccccc1)NC[C@@H](O)c1ccc2c(c1)OCO2 1857641036 CZFJUSZCHOUHMK-RZIFZGNASA-N 311.337 2.278 0 1 DEAF CCOC(=O)[C@H](C)NC(=O)NC12C[C@H]3C[C@@H](CC(F)(C3)C1)C2 105501658 ZOSXNGVOBGGWPY-VNIPSKTBSA-N 312.385 2.298 0 1 DEAF COc1ccc(C=CC(=O)NCCc2ccc(O)cc2)cc1O 2356552695 YVJONNCAHSDDLZ-UHFFFAOYSA-N 313.353 2.479 0 1 DEAF NC1=NC(=O)[C@@H](Cc2ccccc2)N1C(=O)OCc1ccccc1 29489968 QKGALXISRDCRSW-OAHLLOKOSA-N 323.352 2.091 0 1 DEAF NC(=O)c1ccc2[nH]c3ncnc(-c4cccc(N)c4)c3c2c1 38926861 ZZKRPIDLKQRIIF-UHFFFAOYSA-N 303.325 2.459 0 1 DEAF COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cn1 73294102 LCQRNLSJVMJXSZ-UHFFFAOYSA-N 310.313 2.070 0 1 DEAF COc1ccc(CN(C)C[C@H](O)c2ccc(O)cc2)cc1O 238766789 XZFHDRJBRRZRFZ-INIZCTEOSA-N 303.358 2.272 0 1 DEAF COC(=O)c1cc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2cn1 586887038 SAPHJGFVPXLZSI-OUAUKWLOSA-N 311.341 2.383 0 1 DEAF COc1ccc2c(c1)CC[C@@](N)(c1nc3ccnc(O)c3[nH]1)C2 587247607 UUYSNSWJGWSLKV-KRWDZBQOSA-N 310.357 2.015 0 1 DEAF C[C@H](O)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608833 MSLASORBJXONHD-NCAQKEMTSA-N 300.310 2.493 0 1 DEAF CCO[C@@H]1C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H]1OC 587443407 QFTSQXDGXDOMSE-AQMVCYDESA-N 304.342 2.005 0 1 DEAF N[C@@H](COCc1ccc(Br)cc1)Cc1c[nH]cn1 13796539 LTKZWDKJUHANCP-GFCCVEGCSA-N 310.195 2.259 0 1 DEAF C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2C(N)=O 169369943 BLXUFWFNFRBFNQ-QPSDCTRZSA-N 316.445 2.385 0 1 DEAF Cc1cncc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1 167378040 HCMDFLWBUJQLGJ-UHFFFAOYSA-N 308.301 2.015 0 1 DEAF CCCCN=c1[nH]c(=N)[nH]c(-c2ccccc2)c1CCCCN 1857596225 AKVNIYFCWWQUQU-UHFFFAOYSA-N 313.449 2.471 0 1 DEAF CCC(=O)N1CCC[C@]1(C)C(=O)Nc1cc(OC)ccc1OC 61907706 CLVXZUHNQBJGSV-QGZVFWFLSA-N 320.389 2.433 0 3 DEAF COc1ccccc1CNc1cc(-c2ccncn2)cc(=O)n1C 66113351 DCTKZFRGADBNBO-UHFFFAOYSA-N 322.368 2.463 0 1 DEAF CC(C)(O)[C@H](O)COc1coc2cc3oc(=O)ccc3cc12 2356728480 KZHINHKWQXDQQG-CQSZACIVSA-N 304.298 2.050 0 1 DEAF COC(=O)C1CCN(Cc2coc(-c3ccc(O)cc3)n2)CC1 72182822 LQBZXCHSMVZBQX-UHFFFAOYSA-N 316.357 2.432 0 1 DEAF CCOc1cccc(-c2ccc(NC(=O)[C@@](C)(N)CO)cc2)c1 38213939 MAYNCZIDCQVRRT-SFHVURJKSA-N 314.385 2.401 0 1 DEAF Cc1ccc(S(=O)(=O)/C=C/c2ccc3no[n+]([O-])c3c2)cc1 45260800 YERNWSKHBHXBMT-CMDGGOBGSA-N 316.338 2.214 0 1 DEAF COc1cc(OC)c2c(O)c3c(cc2c1)C[C@](C)(O)CC3=O 95919062 SNXBVENZIZULGD-KRWDZBQOSA-N 302.326 2.443 0 1 DEAF biogenic,in-vitro Cn1c(N)nc([C@@H]2C[C@@H]2c2cccc(Br)c2)cc1=O 95553871 FNZZUITVFBKILF-GHMZBOCLSA-N 320.190 2.396 0 1 DEAF NC(=O)c1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2c1 587058662 HYSAAGXEJAILQV-CYBMUJFWSA-N 301.733 2.397 0 1 DEAF COC(=O)CC[C@H](N)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587258505 LRGUGMFCFZNTGK-QMMMGPOBSA-N 317.267 2.415 0 1 DEAF CC(=O)c1cc(C)cc(-c2ccc3c(O)nc(O)nc3n2)c1O 587560086 ABDACBXYTCOQPO-UHFFFAOYSA-N 311.297 2.320 0 1 DEAF CN(C)S(=O)(=O)c1cccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12 587967314 NDBKHFLKUSZGCD-QJPTWQEYSA-N 317.414 2.493 0 1 DEAF COC(=O)[C@]1(C(F)(F)F)NCCc2c(OC)ccc(Cl)c21 963257144 IEUSCWIYMQBVTG-GFCCVEGCSA-N 323.698 2.425 0 1 DEAF CC[C@]1(c2ccccn2)N[C@H](C(=O)O)Cc2cccc(F)c21 962922065 OPUNTJIOWLTPPR-SUMWQHHRSA-N 300.333 2.473 0 1 DEAF CO[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 14728221 JRLDUAGSJUMVDP-HZPDHXFCSA-N 302.282 2.135 0 1 DEAF endogenous,in-man C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(N)c1 114345241 UOYTTXGBPMYPLE-SNVBAGLBSA-N 307.357 2.484 0 1 DEAF CC(=O)Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1 28523366 CUBGOIMLFMYWDC-UHFFFAOYSA-N 305.359 2.036 0 1 DEAF O=C(C1CC1)N1C[C@@H](F)[C@H](OCc2nc3ccccc3o2)C1 2356302560 ZBSDRJPJYJWCHO-BXUZGUMPSA-N 304.321 2.303 0 1 DEAF CC[C@]12CCCN3C(=O)C(=O)[C@H]4c5ccccc5N(C(=O)CC1)[C@@]432 2356765913 YGHNHIQMRLVAJP-AYOQOUSVSA-N 324.380 2.208 0 1 DEAF COc1c(C)cc(Cc2c3nc(N)nc-3ccn(C)c2=O)cc1C 64448055 UFNJZQPVHYSALD-UHFFFAOYSA-N 324.384 2.079 0 1 DEAF O=c1c2ccccc2nc(O)n1C[C@H]1CCCN2CCCC[C@H]12 504618071 HBJYFZOEAWYVOX-CZUORRHYSA-N 313.401 2.367 0 1 DEAF biogenic NC1=N[C@](c2ccccc2)(C2CCCCC2)C(=O)N1CCCO 34948626 DOBKRHKXKDKCIU-GOSISDBHSA-N 315.417 2.002 0 1 DEAF c1cc2ccc(-c3nc(N4CCOCC4)c4nc[nH]c4n3)cc2[nH]1 45394271 LYJKHCYTQHFQLX-UHFFFAOYSA-N 320.356 2.338 0 1 DEAF in-vivo CC(=O)O[C@H]1CC(=O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3C2=C1C 238788480 LZTSPGWUSNRINZ-SHDKUQBMSA-N 306.358 2.185 0 1 DEAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2ncc[nH]c-2n1 587116978 OCKCTSQCBPEWRS-UHFFFAOYSA-N 302.647 2.377 0 1 DEAF COCOC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597599 ZKRAKSRVSWXVDQ-HUUCEWRRSA-N 316.309 2.343 0 1 DEAF Nc1cccc(O)c1-c1nc2nc(Br)c[nH]c-2n1 587250747 RCNSAMMVXUMBNY-UHFFFAOYSA-N 306.123 2.022 0 1 DEAF CCOC(=O)c1n[nH]cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587396873 QLMHTEIGAAKOAN-ZDUSSCGKSA-N 315.329 2.184 0 1 DEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(Cl)ncc2[nH]1 587257113 ZZVYMIJNQDYSEO-MRVPVSSYSA-N 310.785 2.213 0 1 DEAF CC(C)C(=O)c1c(O)cc(O)cc1OCC(=O)NC(C)(C)C 1772603605 BAYDTRXYJDZGGG-UHFFFAOYSA-N 309.362 2.230 0 1 DEAF CN(C)S(=O)(=O)Nc1cccc2c1CCC[C@H]2c1c[nH]cn1 13580168 USEULFDUCIAUCZ-CYBMUJFWSA-N 320.418 2.096 0 1 DEAF CC1=CC(=O)N(Nc2nc(C(F)(F)F)nc3ccccc23)C1=O 13587550 MBAVJJKWSNUONF-UHFFFAOYSA-N 322.246 2.291 0 1 DEAF CO[C@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1 14728222 JRLDUAGSJUMVDP-HOTGVXAUSA-N 302.282 2.135 0 1 DEAF endogenous,in-man CC(=O)O[C@@H]1CC=C(CCN2CCCCC2)C[C@H]1OC(C)=O 169327464 STMIWGQCDPHAHW-IAGOWNOFSA-N 309.406 2.446 0 1 DEAF COc1ncc(-c2ccc3c(c2)COC3)cc1NS(C)(=O)=O 1244792872 VSISQTFMJQXYDM-UHFFFAOYSA-N 320.370 2.159 0 1 DEAF CCc1nc(SC)ncc1C(=O)NCCCN1CCCCC1 9211444 KGEMTTZUSZJXBN-UHFFFAOYSA-N 322.478 2.367 0 1 DEAF CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccncc1 103252978 MLLIYHBXJGEHDI-CQSZACIVSA-N 312.325 2.045 0 1 DEAF Cc1c(Nn2c(C)ccc2C)nnc(N2CCOCC2)c1C 26020030 QSOQBIGUDHPFSM-UHFFFAOYSA-N 301.394 2.224 0 1 DEAF CCc1oc(=O)c(Cc2c(O)c(C)c(C)oc2=O)c(O)c1C 15268749 JUTROBICIJOVBP-UHFFFAOYSA-N 306.314 2.083 0 1 DEAF biogenic C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)C[C@@H]2O)CCC4=O 14829758 SWJBYJJNDIXFSA-LIRRHRJNSA-N 322.316 2.206 0 1 DEAF biogenic CCCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)[C@H](C)CN2 82212052 ISDKGSFNRYUAGG-LLVKDONJSA-N 308.426 2.255 0 1 DEAF CC(C)NC[C@H](O)COc1ccccc1[C@@H](C)n1ccnc1 40631916 ROCGJTLBFJZWOT-CABCVRRESA-N 303.406 2.230 0 1 DEAF CCOc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)[C@H](O)[C@H]2O 238732787 CLGJSAXHDCXYOC-RRFJBIMHSA-N 318.325 2.025 0 1 DEAF COc1cc(C(C)=O)c(OC)n1-c1cc(O)cc(C(=O)O)c1 587925475 INTYNIINMPUUEQ-UHFFFAOYSA-N 305.286 2.101 0 1 DEAF Cc1ncc(-c2nc3c(N)ncnc3[nH]2)c(C)c1Br 586979662 TVIZRXACYJWSOW-UHFFFAOYSA-N 319.166 2.376 0 1 DEAF CN(C)CCOc1ccc2nc(-c3c(N)cccc3O)[nH]c2c1 587251074 XUMFNTNEXKFVCI-UHFFFAOYSA-N 312.373 2.458 0 1 DEAF COC(=O)[C@@H]1CSCC[C@]12NCCc1cc(C)c(F)cc12 962378652 UCWDRIUURMCTHX-XJKSGUPXSA-N 309.406 2.401 0 1 DEAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccc(O)nc1 963636460 QYOXYRYVKMEROQ-DYZYQPBXSA-N 300.358 2.428 0 1 DEAF O=C(O)c1nc(-c2cccc(Br)c2)nc(O)c1O 1857757219 MEAAWSWDEJREJY-UHFFFAOYSA-N 311.091 2.016 0 1 DEAF Cc1ccc(C(C)C)cc1OC(=O)CCC(=O)NCC(=O)O 1857554198 UAVVEFMJFRSZTH-UHFFFAOYSA-N 307.346 2.005 0 1 DEAF CCCNC(=O)CCCn1c2ccccc2c2cn[nH]c(=O)c21 20416516 LYGZBPKYFPNPEY-UHFFFAOYSA-N 312.373 2.184 0 1 DEAF Cc1nc(COCc2ccccc2)c(C(=O)O)c(C(=O)O)c1O 103242014 OZMXOZWSHATVJK-UHFFFAOYSA-N 317.297 2.209 0 1 DEAF CCN1CCC(Oc2ccc(C3=NNC(=O)[C@@H]4C[C@H]34)cc2)CC1 103260491 IVMKVSRKTVFMDC-JKSUJKDBSA-N 313.401 2.020 0 1 DEAF O=C(CN1CCNC1=O)Nc1c2c(nc3ccccc13)CCCC2 29254414 QFKQHBYZBJDQPF-UHFFFAOYSA-N 324.384 2.077 0 1 DEAF CC1=C[C@H]([C@@H]2CCCN2CCCC[C@H]2C[C@H](C)C(=O)O2)OC1=O 2356428367 JLFBHOJKNSFNNB-QCEMKRCNSA-N 321.417 2.444 0 1 DEAF CCC=CC[C@H]1[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC[C@H]1O 2356723991 YPKSWVPPHNOWDF-LXFSFDBISA-N 311.422 2.345 0 1 DEAF COCCN1CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC1=O 15673840 LZNAYSGNOXQUEI-GJZGRUSLSA-N 324.465 2.156 0 1 DEAF biogenic O=C(NCC[C@@H]1CC(c2ccc(O)c(F)c2)=NO1)C(F)(F)F 43015867 UCWRVTGTONITDZ-MRVPVSSYSA-N 320.242 2.093 0 1 DEAF CCOC(=O)c1ccc2c(c1)C(=O)[C@]1(OC(=O)c3ccccc31)O2 95588742 LOMRPEHTFDKDSK-SFHVURJKSA-N 324.288 2.462 0 1 DEAF CC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)C[C@H](O)C3 238782555 VNGDRRQGKMEADM-LLVKDONJSA-N 300.310 2.252 0 1 DEAF COc1ccc([C@]2(O)CC(=O)c3c(O)cc(OC)cc3O2)cc1 238731592 NWGPJTBQCHRIMP-KRWDZBQOSA-N 316.309 2.220 0 1 DEAF Cc1nc2sc(C(=O)NC3COC3)c(N)c2c(C)c1Cl 95595723 UNGREJGEDNOOMG-UHFFFAOYSA-N 311.794 2.277 0 1 DEAF CC(C)C[C@H](N)[P@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O 98209281 NWWDZELTKBSVDG-QWHCGFSZSA-N 315.306 2.215 0 1 DEAF in-vitro N[C@H](Cc1cscn1)c1nc2cc3c(cc2[nH]1)OCCO3 587029359 OOQXTHFVCQLSLU-SECBINFHSA-N 302.359 2.033 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C3CC3)C(=O)C1)O2 587393402 HYWHSECVVBALPN-QGZVFWFLSA-N 300.358 2.066 0 1 DEAF CN1C(=O)C[C@H]2CN[C@@](CC(C)(C)C)(C(=O)O)c3cccc1c32 963035224 ZYTVZPAYVFRVGW-BBATYDOGSA-N 316.401 2.456 0 1 DEAF Cc1ccc2sc(S(=O)(=O)c3ccc(=O)[nH]n3)cc2c1 11536185 QSROOXVEHSOUBU-UHFFFAOYSA-N 306.368 2.126 0 1 DEAF CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@H]1c1ccccc1F 169690532 ONNHIMBGTYIJNG-STQMWFEESA-N 302.309 2.292 0 1 DEAF C[C@@H]1C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@@H]23)OC1=O 1857648911 ZZJDHIZRVHSRHS-NIGLDSDKSA-N 300.310 2.266 0 1 DEAF Cc1cccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)c2ccccc2)c1 2356286597 HMIXSJQCYONQDR-XLAORIBOSA-N 311.381 2.003 0 1 DEAF O=c1[nH]c2nonc2nc1Nc1ccc(C(F)(F)F)c(F)c1 1911585907 AASMOTMHMJLIKP-UHFFFAOYSA-N 315.186 2.208 0 1 DEAF NC(=O)c1[nH]cc(-c2ccc(Cl)cc2)c1N1CCOCC1 27850132 HYXMTWAQUNHFIH-UHFFFAOYSA-N 305.765 2.271 0 1 DEAF CNC(=O)c1ccc2cc([C@](C)(O)c3cncn3C)ccc2c1 73196714 CWOCSWWXAHRGJZ-SFHVURJKSA-N 309.369 2.189 0 1 DEAF CNc1nc(NC[C@H]2CCCO2)nc2cc(OC)c(OC)cc12 82132106 RBMXXQKSXARYLO-SNVBAGLBSA-N 318.377 2.280 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(C(=O)O)no1)O2 587395088 OJHCIMMFLCZFKG-HNNXBMFYSA-N 302.286 2.144 0 1 DEAF C[C@H](F)[C@H](N)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587124285 MNUGMXNLLPNFIC-NVNXEXLPSA-N 316.130 2.381 0 1 DEAF COc1cc2nc([C@H](O)c3cccc(O)c3)[nH]c2cc1OC 586893188 UOZCIJKTLIPXFH-OAHLLOKOSA-N 300.314 2.367 0 1 DEAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(N)c(N)cc3[nH]1)C2 587247031 LVHWLVRGYLEWPF-GOSISDBHSA-N 323.400 2.079 0 1 DEAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 587783983 CDJPKEJHCIMKHO-MNOVXSKESA-N 310.313 2.002 0 1 DEAF CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 5160849 CPEJWUGAQDQTIT-UHFFFAOYSA-N 301.323 2.022 0 1 DEAF O=C1CCC2(C[C@@H]1CC[S@@](=O)c1ccccc1)OCCO2 5924598 LQCLCMHZLROSCH-ZSEKCTLFSA-N 308.399 2.297 0 1 DEAF COc1ccc(C[C@@H](O)Cc2ccc3c(c2)OCO3)c(O)c1 13340334 GRSSDSBXXKCPMW-ZDUSSCGKSA-N 302.326 2.276 0 1 DEAF biogenic,in-vitro Oc1ccc(CCNC2=NCCN2OCc2ccccc2)cc1 13539051 WLKVBEXDNJVCGD-UHFFFAOYSA-N 311.385 2.328 0 1 DEAF NC(=O)Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1 13555399 ANUYUHVAGCNQMV-UHFFFAOYSA-N 319.773 2.333 0 3 DEAF CC(=O)OCCC(=O)[C@]1(C)[C@@H]2CC[C@](C)(O)C[C@H]2C=C[C@@]1(C)O 2356334203 BGIMHGNGLYDQMW-YGTYDBBMSA-N 324.417 2.003 0 1 DEAF COCCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1 4193936 YPGUHHVEVBILPA-UHFFFAOYSA-N 316.382 2.427 0 1 DEAF O=C1c2ccccc2[C@](O)(c2ccc(F)cc2)C2=NCCCN12 27079549 DVPLBHPYFDGVRR-GOSISDBHSA-N 310.328 2.320 0 1 DEAF COc1ccc([C@H]2c3ccccc3O[C@H]3N=CNC(=O)[C@H]23)cc1 64453832 RJHVLDPMTXYZLZ-XYJFISCASA-N 308.337 2.320 0 1 DEAF COc1ccccc1[C@@H](c1ccns1)N1CCN(C)CC1 28249727 TXYKRPLJDTXRCQ-INIZCTEOSA-N 303.431 2.489 0 1 DEAF Cc1nc2ccccc2nc1CCc1nc(N2CCCC2)nn1C 210640475 ZUAIWYADJGPJRY-UHFFFAOYSA-N 322.416 2.452 0 1 DEAF CCCN(CCC)c1cc(-c2c(N)nn3cccnc23)ncn1 45258715 UBHNRBCDGPKEKU-UHFFFAOYSA-N 311.393 2.395 0 1 DEAF O=C(NCCSCc1cccc(O)c1)c1c(O)cccc1O 49807636 QLDQSHYQVPBNST-UHFFFAOYSA-N 319.382 2.467 0 1 DEAF O=C(N[C@H]1CCN2CCC[C@H]1C2)c1cnc2ccccc2c1O 253693722 ZWTGKOYRFIUHAO-WFASDCNBSA-N 311.385 2.155 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(CCOC[C@H]1OC)CC2=O 587491819 PVKNHNPNNQSEEJ-NVXWUHKLSA-N 306.358 2.484 0 1 DEAF CCNC(=O)CCc1nc2c(C)c(Br)cnc2[nH]1 587231332 WENKPISZSNJWCA-UHFFFAOYSA-N 311.183 2.098 0 1 DEAF Cc1c(F)ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc12 586929412 BNURRGIHBSAUBG-UHFFFAOYSA-N 319.361 2.466 0 1 DEAF CC(=O)c1c(NC(=O)C(C)C)sc2c1CCN(C(C)=O)C2 13442781 KBFSIUWJRZRLKP-UHFFFAOYSA-N 308.403 2.450 0 1 DEAF O=C1c2ccccc2C(=S)N1[C@H]1CCC(=S)NC1=S 13529769 HPZIYTPFXVRSEL-VIFPVBQESA-N 306.437 2.225 0 1 DEAF CC(C)(CO)CNC(=O)[C@@]1(C)CON=C1c1cccc(Cl)c1 772428 OPLWKPVZUYRCTL-INIZCTEOSA-N 324.808 2.215 0 1 DEAF CN1CCO[C@H]([C@H](NC(=O)c2ccccc2)c2ccccc2)C1=O 1633166 UFQBZUONJLRUPX-IAGOWNOFSA-N 324.380 2.015 0 1 DEAF O=C(Cn1ncc2c(Cl)cccc21)NCCCN1CCCC1 6768292 NBLYOHWLQDYPCA-UHFFFAOYSA-N 320.824 2.292 0 1 DEAF CCCCn1c(=O)[nH]c2c(cnn2-c2cccc(Cl)c2)c1=N 100651757 GKOXKVYQYNNJOU-UHFFFAOYSA-N 317.780 2.448 0 1 DEAF O=S1(=O)NCN(CC(F)F)c2c(Cl)sc(Cl)c21 103285510 SBHYOZLJAMPROL-UHFFFAOYSA-N 323.173 2.376 0 1 DEAF CN1CCN([C@@H](c2ccccc2Cl)c2nccn2C)CC1 28247902 JPAWODGASCPZDJ-HNNXBMFYSA-N 304.825 2.410 0 1 DEAF COc1cc([C@H]2Oc3cc(O)cc(OC)c3C[C@H]2O)ccc1O 14642727 BVMRDMUAFYCABS-CXAGYDPISA-N 318.325 2.152 0 1 DEAF biogenic C[C@@H]1NC(=O)[C@@H]2c3[nH]c4ccccc4c3CCN3CCC=C1[C@@H]23 13372034 PLEVOJMDNFPZJV-LSKLOWJMSA-N 307.397 2.327 0 1 DEAF biogenic C[C@@H](O)c1c(F)cncc1-c1cnc2c(c1)CCCN2C(N)=O 221451272 VOKWCVZNZAXEQB-SECBINFHSA-N 316.336 2.167 0 1 DEAF O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1N/C=C1\C=Nc2ccccc21 136488659 XAQUQEUJMZRMKN-YFMJBSSVSA-N 319.364 2.445 0 3 DEAF CC[C@@H](O)/C(C)=C/C[C@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@@H]1O 238774707 DQSBNMJLDZIARX-RZJDHKJTSA-N 323.477 2.246 0 1 DEAF O=C(O)c1ccccc1N[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1 96939183 CFFVIMKQYLDJRV-OXIQGZBJSA-N 318.373 2.028 0 1 DEAF O=C(O)c1ccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)cc1 473082041 FQRUMAPJDPSCGB-UHFFFAOYSA-N 309.281 2.331 0 1 DEAF O=c1cc(OC[C@H](O)CNC2CCCCC2)c2ccccc2o1 299860914 JXQTWFGUVIIEMM-CQSZACIVSA-N 317.385 2.455 0 1 DEAF COc1cccc(CN(C2CCOCC2)[C@@H]2CCNC2)c1C 653876633 IVMHSWRHRXAZNE-QGZVFWFLSA-N 304.434 2.347 0 1 DEAF COc1cc2c3c(c1)O[C@@](C)(C(C)(C)n1cncn1)[C@@H](C2)C3=O 587433612 ZOFSXMBCALZEOA-YVEFUNNKSA-N 313.357 2.228 0 1 DEAF COC(=O)c1cc(Br)c2[nH]c(C[C@@H](C)O)nc2c1 586888079 HEAGBXMIZNJPPL-ZCFIWIBFSA-N 313.151 2.035 0 1 DEAF COc1cc2c3c(c1)O[C@H]([C@@H]1NC=Cn4cccc41)[C@@H](C2)C3=O 587436236 ORTPHJDXKBLTNN-XZOAIXRZSA-N 308.337 2.385 0 1 DEAF COC(=O)c1cccc2nc(-c3cnc(N(C)C)nc3C)[nH]c12 587194268 BMNNQEGSNNSTJI-UHFFFAOYSA-N 311.345 2.181 0 1 DEAF O=C1CCC[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)CC1 586888842 YWOHJCSBZMSFSV-VIFPVBQESA-N 308.359 2.426 0 1 DEAF CN[C@@H](c1cccnc1)c1nc2ccnc(Br)c2[nH]1 587222922 LPMVHWPYCDOYBO-JTQLQIEISA-N 318.178 2.424 0 1 DEAF COc1cc2c3c(c1)O[C@]1(C[C@@H](C(=O)O)C1(C)C)[C@@H](C2)C3=O 587452471 VCDUUMAIYMAFAM-PSVSLLHZSA-N 302.326 2.312 0 1 DEAF CCCn1c(=O)n(C[C@@H](C)F)c(=O)c2[nH]c(C3CCCC3)nc21 13778218 CUKFVHUCWRAPGZ-SNVBAGLBSA-N 322.384 2.312 0 1 DEAF CCCc1nc(SC)ncc1C(=O)NCc1ccccn1 15681150 JUNQPDGRTDEZDI-UHFFFAOYSA-N 302.403 2.476 0 1 DEAF O=c1[nH]nc(Cc2cccc(Br)n2)c2c1CCCC2 167275337 VMWQNDNYWJCXMW-UHFFFAOYSA-N 320.190 2.397 0 1 DEAF O=C(c1cc(OC[C@@H]2CCCN2)no1)N1CCc2ccccc21 1857577777 YJAUGXLXFMPIGG-ZDUSSCGKSA-N 313.357 2.008 0 1 DEAF O=C(C1CC1)N1C[C@H](F)[C@H](OCc2nc3ccccc3o2)C1 2356302562 ZBSDRJPJYJWCHO-SMDDNHRTSA-N 304.321 2.303 0 1 DEAF c1cc2c(cc1Nc1c3c(nc4nncn14)CCC3)OCCO2 6742967 SZYYOEZTUKETBN-UHFFFAOYSA-N 309.329 2.128 0 1 DEAF CCNC(=O)CCCN1N=C2c3ccccc3CC[C@@H]2CC1=O 103301575 UHAMKHUPSNAPIU-CQSZACIVSA-N 313.401 2.102 0 1 DEAF CCc1ccc(O)c(C(=O)NC[C@@H]2CCCN2CC)c1OC 28260582 OQXGPPSRXAKOOA-ZDUSSCGKSA-N 306.406 2.177 0 1 DEAF COc1cc2c(cc1O)[C@@H]1[C@@H](CC=C3CCN(C)[C@@H]31)OC2=O 2356784505 OWLDOXLNJGFHQR-BMFZPTHFSA-N 301.342 2.058 0 1 DEAF CN1C=CN(CCCCN2C=CN(C)/C2=C\N=O)/C1=C\N=O 213269936 ZULYOWGVQIINTP-HEEUSZRZSA-N 304.354 2.334 0 1 DEAF CCCCOC(=O)Cc1nnn(C23CC4CC(CC(C4)C2)C3)n1 45367248 YMJRATMLBOOWRV-UHFFFAOYSA-N 318.421 2.484 0 1 DEAF Nc1ccc(/C=C/c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 587251283 AYMAYDPVSTXONO-FPYGCLRLSA-N 303.329 2.291 0 1 DEAF COc1cc(Cl)cc(C=O)c1OCc1nc2cnncc2[nH]1 587067296 SIAODWABHWJVHO-UHFFFAOYSA-N 318.720 2.406 0 1 DEAF CC[C@@H]1CC[C@@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)C1=O 963225005 CRPJLSJVHUIJKI-RWTORFTKSA-N 324.380 2.418 0 1 DEAF CCC12CNCC(C)(CNC1)[C@@]21NCCc2cc(C)c(F)cc21 962144405 KLIAMXCKMDSSIW-CTWPCTMYSA-N 317.452 2.084 0 1 DEAF Oc1cc(NCCc2ccc(Br)cc2)nc(O)n1 1857545637 XGNIAOMGYRRHNY-UHFFFAOYSA-N 310.151 2.305 0 1 DEAF O=c1cc(Sc2cccc(Br)c2)nc(O)n1O 1857773132 QPXAVLQJOAIXJG-UHFFFAOYSA-N 315.148 2.100 0 1 DEAF O=c1c2[nH]c3ccccc3c2nc(O)n1CCN1CCCCC1 13822204 RPQQJIYZOIOYBF-UHFFFAOYSA-N 312.373 2.069 0 1 DEAF COc1ccc([C@H]2Oc3cc(OC)ccc3[C@@H](O)[C@@H]2O)cc1 14727937 DROLZNWFTXNVAI-IXDOHACOSA-N 302.326 2.232 0 1 DEAF COc1c(O)ccc([C@H]2COc3cc(O)ccc3C2=O)c1OC 14758828 ZDQFBBITMZMGIV-GFCCVEGCSA-N 316.309 2.474 0 1 DEAF biogenic CC(=O)[C@@H]1C(=O)C(=O)N(c2nccs2)[C@H]1c1ccccc1 169688271 IVVPYQZRXDZDON-RYUDHWBXSA-N 300.339 2.005 0 1 DEAF COc1cc(OC)c2c(c1)O[C@H](c1ccccc1)[C@@H](O)C2=O 156854986 RAEBFGPECBAEAA-DLBZAZTESA-N 300.310 2.381 0 1 DEAF biogenic,in-vitro CC(C)CC(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1 1857757013 LIJRZGFDUVOPDP-GFCCVEGCSA-N 301.394 2.041 0 1 DEAF Cc1cc(NC(=O)Cn2ncc3c4ccccc4nc-3c2O)no1 103536175 QWYQTDCMDWALNF-UHFFFAOYSA-N 323.312 2.177 0 1 DEAF CCC(CC)c1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O 28221594 GSKSVHOMNJJTSR-MNOVXSKESA-N 301.394 2.496 0 1 DEAF CC(=O)N1C(=O)[C@H](C)[C@H]2[C@@H](C(=O)OCc3ccccc3)CC[C@@H]21 27519033 SINGVCQPRCXOSF-MEYUZBJRSA-N 315.369 2.149 0 1 DEAF Fc1ccc2c(c1)nc1n2[C@H](CNCc2nccs2)COC1 2356298842 FOKWQIWPKFUFDL-LLVKDONJSA-N 318.377 2.493 0 1 DEAF CN1[C@@H]2CC[C@@H]1CC(n1cnc3cc(N)c(Cl)cc3c1=O)C2 100859488 ITQCFPMOKWMQBM-NXEZZACHSA-N 318.808 2.430 0 1 DEAF CN(C)C(=O)c1ccc([C@H](c2ccccc2)N2CCNCC2)cc1 22939744 ONJFFIROJUYRLZ-IBGZPJMESA-N 323.440 2.383 0 1 DEAF CC[C@H](C)[C@H](NC(=O)C1=C[C@H](C)C[C@@H]2C(=O)CC[C@H]12)C(=O)O 2356844031 NRTMSHOVWJHXSI-SQRMYFJTSA-N 307.390 2.163 0 1 DEAF C[C@@H]1OC[C@H]2[C@@H]3Cc4c(n(C)c5ccccc45)[C@@H]4C[C@H]2[C@H]1[C@@H](O)N43 36470637 UTKWZPZEAKXURV-QYEMIGNBSA-N 324.424 2.449 0 1 DEAF CN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(CC(C)(C)C)cc1 87690222 HDJSSAZLTKENCZ-GJZGRUSLSA-N 322.474 2.352 0 1 DEAF CCCCNC(=O)[C@@H](C)NC(=O)c1coc(-c2cccs2)n1 82083395 OUIDWJQOVNCYPB-SNVBAGLBSA-N 321.402 2.438 0 1 DEAF Cc1cnc(N2CCC(C(N)=O)CC2)nc1NC1CCCCC1 82203208 WFCHBJFTXQUVAO-UHFFFAOYSA-N 317.437 2.231 0 1 DEAF CC[C@@H]1CCC(=O)N1CC(=O)NCCCN1[C@H](C)CCC[C@H]1C 253690138 SIRLKKACYJYWPS-BZUAXINKSA-N 323.481 2.157 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cnc(N(C)C)nc1)[C@@H](C2)C3=O 587427249 CTGVJHZVJGSMRW-BLLLJJGKSA-N 311.341 2.040 0 1 DEAF COC(=O)c1cc2nc(-c3cc(OC)cc(C)c3N)[nH]c2cn1 587248628 CRMHSFXGWVINKA-UHFFFAOYSA-N 312.329 2.311 0 1 DEAF COc1cc2c3c(c1)O[C@@H](CNC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587433504 RLUWRGSMAQTZEJ-YPMHNXCESA-N 319.357 2.336 0 1 DEAF COC[C@]1(c2ccccn2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437397 ZPQZMPNVBIUMFJ-ACJLOTCBSA-N 311.337 2.380 0 1 DEAF O=[S@](Cc1nc2cc(Br)cnc2[nH]1)CC1CC1 586961047 ZUTKWVLXRDKJIZ-KRWDZBQOSA-N 314.208 2.379 0 1 DEAF Cc1n[nH]c(C)c1CC(=O)n1ncc2ccc(Cl)cc2c1=O 587653601 BZGGSTNWCLQHAA-UHFFFAOYSA-N 316.748 2.273 0 1 DEAF CC[C@@H](C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587957027 YDXHMJKHDSBBOK-LLVKDONJSA-N 323.418 2.097 0 1 DEAF COc1ccc2c(c1OC)[C@](C)(CC(=O)N(C)C)N(C)[C@@H](C)C2 962635516 RWRPYFNICYMNCZ-SGTLLEGYSA-N 320.433 2.274 0 1 DEAF COC(=O)c1[nH]c([C@H]2c3ccsc3CCN2C(N)=O)cc1C 962712270 OFYKJBOHKUCJPZ-CYBMUJFWSA-N 319.386 2.197 0 1 DEAF O=C(Nc1cncc(Br)c1Cl)N1CC[C@@H](O)C1 96009332 AJCVZDGXGGEYBC-ZCFIWIBFSA-N 320.574 2.096 0 1 DEAF CCOc1ccc(C(=O)Nc2ccc(NC(=N)N)cc2)c(O)c1 13444455 IWWNYSKXHWHTRN-UHFFFAOYSA-N 314.345 2.349 0 1 DEAF CCCCC[C@H](O)C[C@H](O)[C@@H](O)C[C@H]1OCc2c(O)cccc21 2356324682 JPNLCADTWLAJNU-GYIHYUDTSA-N 324.417 2.407 0 1 DEAF COC(=O)C=Cc1ccc(C=CC(=O)OC)c(NC(C)=O)c1 2356377909 PCANYBSLNLPERI-UHFFFAOYSA-N 303.314 2.017 0 1 DEAF O=C1Nc2ccccc2[C@](O)(C(=O)NC2CC2)N1c1ccccc1 2457787 QXUYNZAXQMKKGH-SFHVURJKSA-N 323.352 2.162 0 1 DEAF O=C(Nc1cc(=O)[nH]c(O)n1)c1cc(Cl)ccc1Cl 2711346 ZTUVHGVOLXYUTJ-UHFFFAOYSA-N 300.101 2.035 0 3 DEAF CC(=O)c1c(CC(=O)O)nn(-c2nc3ccccc3s2)c1O 8828761 GXIBTJMSTUHOSM-UHFFFAOYSA-N 317.326 2.017 0 1 DEAF COc1ccc(C2=C(N3CCCCC3)COC2=O)cc1OC 66078501 OOAPKJNDMNIGPR-UHFFFAOYSA-N 303.358 2.458 0 1 DEAF N#Cc1ccc(N2C(=O)OC[C@H]2[C@@H](O)C(F)(F)F)cc1Cl 115764007 OCLUFVULSBZQOP-VHSXEESVSA-N 320.654 2.460 0 1 DEAF CCC(CC)CNc1c2n(c(=O)n(C(C)C)c1=O)C[C@H](C)N2 82207161 GJBXXOWQLPYVJJ-NSHDSACASA-N 308.426 2.253 0 1 DEAF CC[C@@H]1Cn2c(c(NCCC(C)C)c(=O)n(C(C)C)c2=O)N1 82207934 IZPDKQOLLYSNTI-GFCCVEGCSA-N 308.426 2.253 0 1 DEAF O=S(=O)(Cc1cc(O)n[nH]1)c1cc(Cl)cc(Cl)c1 95552572 ZEKZANLHBWYBSY-UHFFFAOYSA-N 307.158 2.396 0 1 DEAF CC1(C(=O)O)CC(=O)C(c2cc3c4c(cccc4n2)CC3)C(=O)C1 587215172 IODYIONAMZVISZ-UHFFFAOYSA-N 323.348 2.440 0 1 DEAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(Br)c(C)c2[nH]1 587234458 GGMFYOFMTKGAHA-YUMQZZPRSA-N 308.179 2.483 0 1 DEAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cnncc2[nH]1 587116337 DYSJCZFIVQIHIQ-UHFFFAOYSA-N 302.647 2.426 0 1 DEAF COCC(=O)Cc1nc2cc(Br)cc(F)c2[nH]1 587562952 KBMJVNHLLKYMBG-UHFFFAOYSA-N 301.115 2.223 0 1 DEAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1ncc(F)cn1 963049261 BNFJOXPYBHXUDD-INIZCTEOSA-N 310.332 2.408 0 1 DEAF CCc1c(-c2ccc(N(C)C)c(C)c2)[nH]c(=O)c(C(=O)O)c1O 206168009 JWXOQPSFNGYDRR-UHFFFAOYSA-N 316.357 2.383 0 1 DEAF OCCn1ncc(-c2ccc(O)cc2)c1-c1ccc(O)cc1O 1857757961 RVAZIKCDVVJZQE-UHFFFAOYSA-N 312.325 2.326 0 1 DEAF Cc1nc2c([nH]1)N(Cc1ccc(Cl)cc1)C1=NCCN1C2=O 28223345 HTDBMGXXKFNWMB-UHFFFAOYSA-N 315.764 2.204 0 1 DEAF COc1cccc(C(=O)N(CC(=O)O)C2CCCC2)c1S 26985581 GJYQKLYQLSFBPR-UHFFFAOYSA-N 309.387 2.453 0 1 DEAF COc1cc([C@H]2CC(=O)Oc3cc(O)cc(O)c32)ccc1O 148764871 NLRZBGHGSUWXSH-SNVBAGLBSA-N 302.282 2.253 0 1 DEAF O=c1c2cnccc2ncn1[C@@H]1CCN(Cc2ccccc2)C1 32597749 KTZFCTSCPZDYDS-OAHLLOKOSA-N 306.369 2.239 0 1 DEAF CC(=O)Nc1cc(N2CCCCC2)nc(-n2nc(C)cc2C)n1 40848304 DHTULAQTJMSBAR-UHFFFAOYSA-N 314.393 2.228 0 1 DEAF CC(=O)CSc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1 40848240 DQEDFURJQUOOBF-UHFFFAOYSA-N 310.325 2.320 0 1 DEAF CNCc1ccc(-n2cc3c(Cl)ccc(C(N)=O)c3n2)cc1 45366429 CQIIYLOAGYYBEK-UHFFFAOYSA-N 314.776 2.497 0 1 DEAF Cc1cc(=O)cc2c3c1[C@@H]1O[C@H]4[C@H]5OC(=O)[C@](CC2)([C@H]3[C@H]51)[C@H]4C 257523668 QNJIIOHVULPMRL-XNXFIELYSA-N 310.349 2.016 0 1 DEAF O=C(NCCc1nc2ccnc(O)c2[nH]1)OCc1ccccc1 587228266 LQIZSPGDFFMWKC-UHFFFAOYSA-N 312.329 2.132 0 1 DEAF Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nn1 587583494 SMIAVRQGKWZPHX-YOEHRIQHSA-N 323.308 2.224 0 1 DEAF O=C(NCc1nc2ccc3ncccc3c2[nH]1)c1cscn1 587028564 SARZLEWNODTZJB-UHFFFAOYSA-N 309.354 2.498 0 1 DEAF O=C(O)C[C@H](O)Cc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586889391 LAQJRBFRXHALRT-RXMQYKEDSA-N 306.215 2.099 0 1 DEAF COc1ncc(F)cc1-c1nc2cc([C@H](N)N=O)ccc2[nH]1 587176365 QEJKUKMNJFYXKO-GFCCVEGCSA-N 301.281 2.496 0 1 DEAF CC(=O)Nc1ccc2nc(O)n(Cc3ccccc3)c(=O)c2c1 1857542299 CKJYXMBACUFKIV-UHFFFAOYSA-N 309.325 2.109 0 1 DEAF COc1ccc(CSc2nc3nc(C)cc(NN)n3n2)cc1 1857568734 UCLVARAPQVZHSC-UHFFFAOYSA-N 316.390 2.019 0 1 DEAF Cn1nc(OCC2CC2)c(C(=O)O)c1COc1ccccc1 1857596257 CRZPSCCTCRYCQI-UHFFFAOYSA-N 302.330 2.486 0 1 DEAF CCOC(=O)C[C@@]12N[C@](O)(Cc3ccccc31)c1ccccc12 100649359 MRANNZWGWIHILJ-MOPGFXCFSA-N 309.365 2.188 0 1 DEAF CC(=O)N1C[C@H]2[C@@H](CNc3nc(-c4ccccn4)cs3)[C@H]2C1 101637789 RETPCFPYNHCPCV-CLLJXQQHSA-N 314.414 2.341 0 1 DEAF COc1cccc(CNC(=O)c2nc(-c3cccnc3)no2)c1 9405774 UWRDGBLBTPIPTG-UHFFFAOYSA-N 310.313 2.070 0 1 DEAF Cc1ccccc1CN1CCc2nc(N3CCOCC3)ncc2C1 21639973 BBHOTIZSNWIRFR-UHFFFAOYSA-N 324.428 2.180 0 1 DEAF CC1=C[C]2C=CC3=C(O[C@H](C(C)(C)O)C3)C2=CN1CC(=O)O 2356309790 NLVSPTIMIKVHER-AWEZNQCLSA-N 302.350 2.132 0 1 DEAF CCNC(=O)[C@]1(C)CCN(C(=O)c2c(F)ccc(C)c2F)C1 61896049 VBCNAWBBPDWQHK-MRXNPFEDSA-N 310.344 2.262 0 3 DEAF CC(=O)C[C@@H]1C[C@@H](OC(C)=O)c2c(OC(C)=O)cccc2C1=O 2356786167 ZGEIDJBBDGKOCJ-IUODEOHRSA-N 318.325 2.398 0 1 DEAF c1ccc(O[C@H]2CC[C@H]3[C@H]2OCCN3Cc2nccs2)nc1 96065896 BXJLUXSEXSQQMC-HEHGZKQESA-N 317.414 2.349 0 1 DEAF CN(C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4 96940473 BSNCDUMDAXEXHM-GLFJAGTFSA-N 303.402 2.060 0 1 DEAF O=C([C@H]1CC[C@H]2[C@@H](CCN2Cc2ccoc2)O1)N1CCCC1 299843609 UXRHORKILHGBLX-ARFHVFGLSA-N 304.390 2.024 0 1 DEAF O=C(O)Cc1cn(C[C@@H](O)CN2CCCCC2)c2ccccc12 299861043 HNOLYVYDGDGIDD-HNNXBMFYSA-N 316.401 2.115 0 1 DEAF Ic1cnc2[nH]c(C3=COCC3)nc2c1 586913707 TWURQJNMKAMTPV-UHFFFAOYSA-N 313.098 2.324 0 1 DEAF CCS(=O)(=O)c1ccc2nc([C@H](N)c3ccsc3)[nH]c2c1 587027847 SVINNEIKXOAKER-CYBMUJFWSA-N 321.427 2.466 0 1 DEAF O[C@@H](c1nc2cc3c(cc2[nH]1)OCCCO3)C1CCOCC1 586915319 CQBDXJLRJVQMHG-OAHLLOKOSA-N 304.346 2.184 0 1 DEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2nc(Br)c[nH]c-2n1 587963789 SZCXLDAGXGMINJ-RQJHMYQMSA-N 309.167 2.225 0 1 DEAF COc1cncc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12 587128770 QJLXQQHSXFTNKX-UHFFFAOYSA-N 317.259 2.009 0 1 DEAF CCCCCCNC(=O)[C@@H]1Cn2c(cc3ccccc32)C(=O)N1 1772609424 LTETYZSOXNNBLL-AWEZNQCLSA-N 313.401 2.450 0 1 DEAF Cc1nn(C)c2c1C(c1ccccc1Cl)=NCC(=O)N2C 169329201 PWJOLBFZPAEPHG-UHFFFAOYSA-N 302.765 2.196 0 1 DEAF C[C@]12CC3(O)CC([C@H](N)C(=O)N4CC[C@@H]5C[C@@H]54)(C1)C[C@](C)(C3)C2 101154713 QNONXPOCVUEATM-PVGOGWHISA-N 318.461 2.046 0 1 DEAF CO[C@H]1[C@@H](c2ccccc2)[C@H](c2ccccc2)[C@@H](O)C(=O)N1C 100823132 HGOXSQCBJLZRJO-BMFAXAFESA-N 311.381 2.359 0 1 DEAF endogenous,in-man COc1ccc(C(N)=O)c2ncnc(NCc3ccccc3)c12 114348720 PMFORDWFGARVAB-UHFFFAOYSA-N 308.341 2.349 0 1 DEAF O=C(O[C@@H]1CN2CCC1CC2)[C@@H](CO)c1ccc(Cl)cc1 29412326 CYYBFCLLGHKJRN-LSDHHAIUSA-N 309.793 2.053 0 1 DEAF C[C@]1(C(=O)NCC2CC2)CCN1C(=O)C1(c2ccccc2)CC1 61930401 QZERSQAQTKDXPA-GOSISDBHSA-N 312.413 2.235 0 3 DEAF COc1ccc([C@H](O)CCc2cc(OC)c(O)cc2O)cc1O 2356596410 HWBWIVIFJQOICR-GFCCVEGCSA-N 320.341 2.487 0 1 DEAF CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 2356774395 WLUFLZKWKCYFBT-ZFWWWQNUSA-N 310.390 2.205 0 1 DEAF O=C1C[S@@](=O)[C@@]23c4cc5ccccc5n4CC[C@@H]2CCCN13 31904791 JRJNKCMPFWGBFE-GZOOOWMASA-N 314.410 2.199 0 1 DEAF O=C(NCc1ccc(O)cc1)[C@@H]1CCC(=O)N1Cc1ccccc1 1911571883 DYJLKUQCMPDRLE-KRWDZBQOSA-N 324.380 2.200 0 1 DEAF O=C(NCC1CC1)c1cnc(N2CCCC2)nc1-c1ccco1 82142393 IUGOBQWDQMDPOR-UHFFFAOYSA-N 312.373 2.477 0 1 DEAF NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1 84653469 QLOKRANPCLXAHI-INIZCTEOSA-N 312.369 2.400 0 1 DEAF COc1cccc(-c2cnnn2CC(=O)NCc2ccccc2)c1 473145089 BEISMKVZGAJRCB-UHFFFAOYSA-N 322.368 2.270 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1ccnn1CCF)[C@@H](C2)C3=O 587424744 UCTVHSHEFSUDPB-ZBEGNZNMSA-N 302.305 2.350 0 1 DEAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2ccnc(N)c2[nH]1 587070572 QHWGEQMOOYPXRR-SNVBAGLBSA-N 301.781 2.479 0 1 DEAF COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1O 14645198 VRODWQGSCHPDJK-UHFFFAOYSA-N 316.265 2.291 0 1 DEAF endogenous,in-man CC1(C)OCC2=CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]3(C)[C@H]2CO1 169658972 RRYVAIMRWICAQE-BBZRVKOSSA-N 310.434 2.491 0 1 DEAF CCc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1 169701176 MGWXFBQSDUFICC-HNNXBMFYSA-N 311.389 2.429 0 1 DEAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]([C@@H]2CCN=C2S)N1 6576338 YHAYSIGUKKXZJH-XDTLVQLUSA-N 315.398 2.156 0 1 DEAF endogenous,in-man CCOC[C@@H]1O[C@](COCC)(OCC)[C@H](OCC)[C@@H]1OCC 2356405952 JDARBQMSFNJFQC-JJXSEGSLSA-N 320.426 2.001 0 1 DEAF Brc1cccc(-n2nnc(-c3cccnc3)n2)c1 103238430 SYMUXGBCDODEDB-UHFFFAOYSA-N 302.135 2.487 0 1 DEAF O=S1(=O)N[C@@H](c2ccc(O)cc2)Nc2ccc(Cl)cc21 26391021 LGQIIQISDIVMQV-ZDUSSCGKSA-N 310.762 2.448 0 1 DEAF O=C(O)Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c2c1=O 27988044 GXWWBMQFRLDFIQ-UHFFFAOYSA-N 316.096 2.160 0 1 DEAF COc1cc(C(C)=C[C@@H](C)CCCC(=O)O)oc(=O)c1CO 2356786963 BDDCMKMZNUMEJJ-JTQLQIEISA-N 310.346 2.435 0 1 DEAF CC(C)NC[C@@H](O)COc1ccccc1[C@H](C)n1ccnc1 40631922 ROCGJTLBFJZWOT-LSDHHAIUSA-N 303.406 2.230 0 1 DEAF COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C 95545423 SUJQXOCXRQHYKW-SMDDNHRTSA-N 317.385 2.497 0 3 DEAF CC1=NN(C(=O)c2cccc(C)c2O)[C@@](O)(C(F)(F)F)[C@@H]1C 96938696 LQQBXLWKOLBSHM-OQPBUACISA-N 316.279 2.419 0 1 DEAF Nc1cccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1C(=O)O 587248088 CHLGCSIYXFSZEN-UHFFFAOYSA-N 323.234 2.271 0 1 DEAF N[C@]1(c2nc3cnc(Cl)[nH]c-3n2)C[C@H]1c1ccccc1F 587158911 YZCWSCUJTIRYLH-RMLUDKJBSA-N 303.728 2.439 0 1 DEAF COC(=O)c1ccc2nc(Cc3ccc(OC)cc3F)[nH]c2n1 587149491 TYJJSPYGPVIMAZ-UHFFFAOYSA-N 315.304 2.483 0 1 DEAF CC(C)Nc1nc(Cl)nc(NCCCCCC(=O)O)n1 5760641 YKTIZYKGPPDSAC-UHFFFAOYSA-N 301.778 2.402 0 1 DEAF biogenic,in-vitro NC(=O)CN[C@H]1CCc2cc(OCc3ccccc3F)ccc21 1911581308 QKQGDYQOXHCRTA-KRWDZBQOSA-N 314.360 2.467 0 1 DEAF CSc1ccccc1NC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28863986 LRXFHCVDACKJOM-LFSVMHDDSA-N 307.371 2.225 0 1 DEAF COc1cc(C)c2cc(Cc3cnc(N)nc3N)cc(C)c2n1 29566400 IWDKIXLBKPVDAR-UHFFFAOYSA-N 309.373 2.405 0 1 DEAF NC[C@@H]1C[C@]1(C(=O)[C@H]1NCCc2ccccc21)c1ccccc1 36093293 QSCRGZVJRUUPPV-QRFRQXIXSA-N 306.409 2.359 0 1 DEAF O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1NO 33828971 JYLMFSYGFXDQGM-CQSZACIVSA-N 301.733 2.434 0 1 DEAF NC(=O)c1cccc2cn(-c3ccc(CNCCF)cc3)nc12 49088288 IEEWPQHRKIRYGC-UHFFFAOYSA-N 312.348 2.184 0 1 DEAF O=S(=O)(Oc1cc(-c2ccccn2)[nH]n1)c1ccc(F)cc1 653865249 ABIYTYDSPOCFHW-UHFFFAOYSA-N 319.317 2.379 0 1 DEAF CS(=O)(=O)/C=C/c1nc2ccc(Br)cc2[nH]1 586923269 IBCGSCCQXZXBHG-SNAWJCMRSA-N 301.165 2.341 0 1 DEAF CC(=O)NC1(c2nc3cnc(Cl)[nH]c-3n2)CCC(C)CC1 587234370 KPZJTGBBORCCRW-UHFFFAOYSA-N 307.785 2.499 0 1 DEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(=O)O)N1 587832488 YZEYSTXKMZATTL-INWYIAFRSA-N 302.143 2.422 0 1 DEAF CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc(N)nc1 13475042 VKFDLGMJTNQANO-BQYQJAHWSA-N 321.384 2.222 0 1 DEAF C1CC[C@@]2(C[C@@H]3CC[C@@H]4C[C@]5(CCCCO5)NC(=N2)N34)OC1 169592007 FBHOPQWQQRLEKX-MDBPOYHNSA-N 305.422 2.366 0 1 DEAF O=C(OCc1cn(Cc2ccc(F)c(F)c2)nn1)N1CCCC1 201479317 RTVMIOZDEKRJKG-UHFFFAOYSA-N 322.315 2.337 0 3 DEAF O=S(=O)(NC[C@H](O)/C=C/c1ccccc1)c1ccccc1 1857638720 XNYJPEHDAMFNSO-AYJWMTRPSA-N 303.383 2.039 0 1 DEAF O=c1cc(CSc2nccc(O)n2)c2ccc(O)cc2o1 1857760635 SANKNVKUPIQUHM-UHFFFAOYSA-N 302.311 2.287 0 1 DEAF CCCCCNCCNS(=O)(=O)c1cccc2cnccc12 27557052 HVBKHPRGFRWGHJ-UHFFFAOYSA-N 321.446 2.293 0 1 DEAF Cc1cc(C)nc(NC(=S)NC(=O)c2cccnc2Cl)n1 28563163 CZAFILSUCZAEHE-UHFFFAOYSA-N 321.793 2.269 0 1 DEAF COC1=CC=CC2=C(OC)C3=C(O[C@@H](C(C)(C)O)C3)N(C)[C@H]12 2356838181 LQYDTLOKBTXHDS-KGLIPLIRSA-N 305.374 2.072 0 1 DEAF Clc1ncnc2c1ncn2C[C@H]1COc2ccccc2O1 72179297 HUVUUIOYNJUVPP-VIFPVBQESA-N 302.721 2.320 0 1 DEAF Oc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1 34004527 AEZTZVXEQNZMAV-UHFFFAOYSA-N 308.341 2.234 0 1 DEAF COCc1[nH]nc2c1[C@@H](c1cccc(C(F)(F)F)c1)NC2=O 199731369 VHABDKPDIFIVIS-LLVKDONJSA-N 311.263 2.408 0 3 DEAF CC(=O)O[C@H]1[C@H](C)C[C@]23[C@H]4CCCN2CCC[C@@H]3[C@H]1CC4=O 238745907 UYCTWNLAFGDBDF-VIFOWSHLSA-N 305.418 2.408 0 1 DEAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2c(O)ncnc2[nH]1 586915501 DSCMLQVEDGQEOO-GTNSWQLSSA-N 324.340 2.275 0 1 DEAF Oc1nc(O)c2cc(CCCC3OCCO3)c(C3CC3)nc2n1 587562440 AIPWQOOCHGMBNA-UHFFFAOYSA-N 317.345 2.009 0 1 DEAF COc1ccc2c(c1)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C(=O)N2 587401928 TWAWEKLNKNXVNP-SFHVURJKSA-N 324.336 2.399 0 1 DEAF Nc1ccc(Cc2nc3cc(Br)ncc3[nH]2)cn1 587253560 LYYAVKFSRQPKSU-UHFFFAOYSA-N 304.151 2.288 0 1 DEAF Nc1nc(Cl)c2[nH]c(-c3ccc4oc(=O)ccc4c3)nc2n1 586916589 KFZNLONAYCMQLM-UHFFFAOYSA-N 313.704 2.362 0 1 DEAF CCOC(=O)Cc1ccc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c2c1 586908894 KCAFBBZYURXIJS-NSHDSACASA-N 316.357 2.478 0 1 DEAF O=C1CC2(CCS(=O)(=O)CC2)Oc2c1ccc1c2CCCC1 587531085 JNCAWDSNXWIVFY-UHFFFAOYSA-N 320.410 2.478 0 1 DEAF O=C(N1CCOCC1)N1C[C@@H]2C[C@H]1CN2c1ccc(Cl)cc1 169308375 XJKIQOQEOXVDDW-GJZGRUSLSA-N 321.808 2.055 0 1 DEAF COc1ccc(-n2nnc3c4nc(O)ccc4c(C)nc32)cc1 1857583937 HRNIPSXWCQOGJD-UHFFFAOYSA-N 307.313 2.386 0 1 DEAF NC(=O)N(O)C[C@@H]1COc2ccc(Oc3ccccc3)cc2O1 3779439 XOLKNHSFXBOXGJ-CYBMUJFWSA-N 316.313 2.389 0 1 DEAF CC[C@H](C)[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100387200 OVVMQLWSQLXCID-ZUZCIYMTSA-N 317.389 2.485 0 1 DEAF endogenous,in-vitro CCOC(=O)CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 101447160 WZMUQMGKBXIDMB-XZOAIXRZSA-N 303.402 2.480 0 1 DEAF CC(=O)NCn1cc(-c2ccc(-c3ccccn3)cc2)c(=O)o1 28522137 VSONPMDBWIOMCW-UHFFFAOYSA-N 309.325 2.264 0 1 DEAF COc1ccc(-c2c(C(=O)O)[n+](=O)c3ccccc3n2O)cc1 40845123 HOLVDMFYNSOFEQ-UHFFFAOYSA-O 313.289 2.167 0 1 DEAF CC(C)(O)[C@H]1CC(=O)c2nccnc2-c2ccccc2C(=O)O1 40584249 PERHALXPFICOOE-CYBMUJFWSA-N 312.325 2.026 0 1 DEAF Nc1nc(O)c2nc(-c3ccc(-c4ccccc4N)cc3)[nH]c2n1 587250514 KYQVEZCEXLJMKJ-UHFFFAOYSA-N 318.340 2.557 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cnc4[nH]ccnc1-4)[C@@H](C2)C3=O 587442438 WTJLQOQJJZHTQK-QFYYESIMSA-N 307.309 2.407 0 1 DEAF COc1cccc(CN2C[C@@H](C(=O)NC3CCC3)CCC2=O)c1 12315022 IIUORDCEHVPLTI-AWEZNQCLSA-N 316.401 2.103 0 3 DEAF COc1nc(C)sc1C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 169311450 RMXGPFJITJCYDV-GMJVTQJASA-N 322.430 2.130 0 1 DEAF Cc1ccc(-n2nc(C(=O)O)c3c2CC[C@@H](C(=O)O)C3)cc1 169339709 SUFNMSKFGUKTMC-SNVBAGLBSA-N 300.314 2.068 0 1 DEAF CCNCCCNCCCNCCCNC1CCCCCC1 26577731 FABMUTXCDAHBDS-UHFFFAOYSA-N 312.546 2.258 0 1 DEAF CSc1ccccc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 64512211 LRXFHCVDACKJOM-RSLMWUCJSA-N 307.371 2.225 0 1 DEAF CO[C@@H]1C=C[C@](C)(O)C=CC(=O)O[C@H](C)[C@@H](C)CCC=C1CO 2356604796 GWVYOWBVTVOJQJ-MMNPAVHPSA-N 324.417 2.145 0 1 DEAF COCCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNC(C)=O)C=C1C 2356871051 XWTVIJJONQQGJC-GVDBMIGSSA-N 324.465 2.130 0 1 DEAF CC(=O)OC[C@]1(C)c2c(c3c(C)c(O)ccc3oc2=O)O[C@@H]1C 15257715 JOKCBIMYYFXQLD-XLFHBGCDSA-N 318.325 2.409 0 1 DEAF biogenic Cc1cc(O)cc2oc(Cc3cc(O)cc(=O)o3)cc(=O)c12 13369219 IJIOACBOMPSZIR-UHFFFAOYSA-N 300.266 2.057 0 1 DEAF biogenic,in-vitro Cc1ccc2snc(NC(=O)[C@@H](C)N3CCOCC3)c2c1 40980703 VSOXOBFAMXGAAL-LLVKDONJSA-N 305.403 2.264 0 1 DEAF C[C@H](O)CC[C@@H](O)C[C@@H](O)CCCCCCCCC(=O)O 231929887 SVZYWAXPIAVKCO-SOUVJXGZSA-N 304.427 2.465 0 1 DEAF COc1cc(-c2nnc3nc(O)c4ccccc4n23)ccc1O 653704642 XIQYAHGNVBSRGI-UHFFFAOYSA-N 308.297 2.364 0 1 DEAF Cn1ncnc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580768 JFOUGMPGXKRUMV-XJKSGUPXSA-N 323.308 2.224 0 1 DEAF COC(=O)c1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2c1 586924069 GIPILRCGSBCEPB-UHFFFAOYSA-N 322.386 2.207 0 1 DEAF CCCc1cc(O)n2nc(NCc3ccc(OC)cc3)nc2n1 17860833 ZZBLSXBJDHNWLY-UHFFFAOYSA-N 313.361 2.403 0 1 DEAF CCCN1CCC(c2nc3ccc(F)c(C(N)=O)c3[nH]2)CC1 1857585968 CRTMDBOMSUUNQZ-UHFFFAOYSA-N 304.369 2.390 0 1 DEAF CC(C)(O)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1C(C)(C)O 2356375307 YSHXHVWYYZHNIP-ZFWWWQNUSA-N 304.342 2.179 0 1 DEAF CC(=O)Nc1cc(C)c(-c2nnc3sc(S)nn23)s1 28826939 BJXHVODJTFZZRF-UHFFFAOYSA-N 311.417 2.470 0 1 DEAF CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)/C=C\c3ccccc3)C[C@@H]1N2 28525984 CCOMGSUMGPUTGC-ZRZDLQTASA-N 315.369 2.068 0 1 DEAF CCCCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C1=O 2137014 QRXFYQWKXHDFCF-MRXNPFEDSA-N 311.385 2.064 0 1 DEAF biogenic COc1c(O)c2c3c(c1OC)-c1ccccc1[C@@H](O)[C@@H]3NCC2 14688951 JEMOVZHWZNLLFS-HUUCEWRRSA-N 313.353 2.310 0 1 DEAF biogenic Cc1c(O)c(C=O)c(O)c2c1O[C@@](O)(c1ccccc1)CC2=O 15217562 LUSQUMHZZOJICU-QGZVFWFLSA-N 314.293 2.029 0 1 DEAF biogenic C=CS(=O)(=O)C1=C[C@H](OC)O[C@@H]1COCc1ccccc1 49046916 BAXFELSGNNLVRE-UKRRQHHQSA-N 310.371 2.017 0 1 DEAF C[C@@H](O)[C@@]12CN(C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1 95912022 WWJBPXXKMPCCIZ-NBMDWUTRSA-N 324.424 2.130 0 1 DEAF biogenic,in-vitro C[C@@H]1[C@@H]2CO[C@H](O)[C@H]3[C@@H]2C[C@@H]2c4[nH]c5ccccc5c4C[C@H]3N21 238751807 LVOPRJWLXUCHRL-JUZQCXQYSA-N 310.397 2.439 0 1 DEAF Cn1ncc2c(O)nc(-n3nc4cc3Oc3ccc(F)cc3-4)nc21 587874741 BFAMEYOXQIMKEM-UHFFFAOYSA-N 324.275 2.166 0 1 DEAF CCS(=O)(=O)c1ccccc1-c1nc2nc(Cl)c[nH]c-2n1 586921530 BOQUDQAXLAWSPK-UHFFFAOYSA-N 322.777 2.419 0 1 DEAF COc1c(F)cc(-c2ccc3c(O)nc(O)nc3n2)cc1F 587368075 HPMKAJDKMJWNMP-UHFFFAOYSA-N 305.240 2.390 0 1 DEAF O[C@@H](C[C@@H](O)C[C@@H](O)c1ccccc1)C[C@@H](O)c1ccccc1 15121947 LZKJEHZOSHVRBN-FCGDIQPGSA-N 316.397 2.346 0 1 DEAF biogenic,in-vitro COc1ccc(-n2cc([C@@]3(F)CN4CCC3CC4)nn2)cc1 220709453 SFWDCQZDRHCTBX-MRXNPFEDSA-N 302.353 2.166 0 1 DEAF COc1ccc(-n2nccc2-c2ccnc(NC(N)=O)c2)cc1 141252547 FLGHRPVUXMLVQN-UHFFFAOYSA-N 309.329 2.434 0 1 DEAF CC(=O)C[C@H](OC(C)=O)C1=CC[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H]1C 238749593 XXKCCBFCBFYRGB-HQAAQNPSSA-N 308.374 2.431 0 1 DEAF O[C@@H]1[C@H]2C[C@@]34CCCN5C[C@H]1[C@@]1(c6ccccc6N[C@]21CC3)[C@H]54 257474798 LMSFMPCZKLFSAS-ORWYREPCSA-N 308.425 2.358 0 1 DEAF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]nc1C(=O)O)CC2=O 587481794 HROWEADEYRZGQK-CYBMUJFWSA-N 316.313 2.473 0 1 DEAF COc1ccc([C@H](O)c2nc(C(=O)NC(C)C)cs2)cc1 206056949 AGHBVXRBBGYUOD-ZDUSSCGKSA-N 306.387 2.372 0 3 DEAF O=C(c1ccc(-c2ccccc2)cc1)c1cc(=O)n(O)c(O)n1 1857554171 PAZRFSXTEBAQEL-UHFFFAOYSA-N 308.293 2.084 0 1 DEAF C[C@@]1(C(=O)NC[C@@H](O)c2ccccc2)CON=C1c1ccccc1 767839 FNNFMJURYHMAHU-VQIMIIECSA-N 324.380 2.277 0 1 DEAF Nc1ccc(/C=C/C(=O)/N=c2/[nH]nc(-c3ccccc3)[nH]2)cc1 73161615 FZONPEBCHICXLZ-DHZHZOJOSA-N 305.341 2.128 0 1 DEAF COc1c(C)c(OCC=C(C)C)c2c(c1C(=O)O)CNC2=O 15148521 UPZZADAGKYWUKG-UHFFFAOYSA-N 305.330 2.290 0 1 DEAF biogenic O=C(c1ccc(F)cc1)N1[C@H](CO)[C@H]2c3ccccc3NC[C@H]21 95894409 YCVXDLXZVZIMQC-ZACQAIPSSA-N 312.344 2.220 0 1 DEAF CCNC(=O)C1=C(OC(C)C)c2cc(OC)ccc2[S@@]1=O 253750036 IIJFJFWZLFJPIT-NRFANRHFSA-N 309.387 2.046 0 1 DEAF O=C1CSC[C@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)N1 587043263 JWRNPELODNDEAI-RXMQYKEDSA-N 303.174 2.169 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](CNC=O)(c1ccccc1)O2 587385691 DVOGZSNZJZWPBY-SFHVURJKSA-N 310.353 2.184 0 1 DEAF CCOC(=O)COc1ccc(C(=O)Nc2ccc(F)cc2)cn1 13442420 WCBDQNUHQNEQLF-UHFFFAOYSA-N 318.304 2.415 0 1 DEAF CC[C@@H]1C(=O)N(CC)[C@H]2SC(c3ccccc3)=NN2C1=O 28767587 GYDIYJLETUTCME-IAQYHMDHSA-N 303.387 2.096 0 1 DEAF O=CN1CCc2cc3c(c4c2[C@@H]1Cc1cc(O)ccc1-4)OCO3 13366142 OQSMRCAJSMEOKL-AWEZNQCLSA-N 309.321 2.400 0 1 DEAF biogenic O=C([C@@H]1CCCN1C(=O)C1Cc2ccccc2C1)N1CCCC1 49066607 KWBHLRLXUMQWQH-KRWDZBQOSA-N 312.413 2.015 0 1 DEAF CC(=O)OC[C@@]12C(=O)CC[C@H]1[C@@H](C)CC[C@H]1[C@H](C)C(=O)O[C@H]12 146463495 RRFWQKAQYSNZEU-PYADLVFVSA-N 308.374 2.123 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1ccccc1C(N)=O)[C@@H](C2)C3=O 587426952 BNRNHYZUPRGKAG-SUMWQHHRSA-N 309.321 2.283 0 1 DEAF Cn1ncnc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580766 JFOUGMPGXKRUMV-CZUORRHYSA-N 323.308 2.224 0 1 DEAF CCOC(=O)c1ccc2nc(C[S@@](=O)CC3CC3)[nH]c2c1 586958833 JKOXIJLMZYJBIH-NRFANRHFSA-N 306.387 2.398 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nc(Cl)cnc1N)O2 587380345 SYHGTCGEROBAFA-JTQLQIEISA-N 304.737 2.309 0 1 DEAF COC(=O)c1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c[nH]1 587439410 VKRQTSAKODLBDG-BZNIZROVSA-N 313.309 2.299 0 1 DEAF CS(=O)(=O)/C=C\c1nc2ccc(Br)c(O)c2[nH]1 586923823 WYMPVDXNTYIPEH-PLNGDYQASA-N 317.164 2.046 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(CCOC[C@@H]1OC)CC2=O 587491818 PVKNHNPNNQSEEJ-DOTOQJQBSA-N 306.358 2.484 0 1 DEAF O=C(NCc1c(Cl)cccc1CO)[C@H]1COc2ncccc21 1772579757 GRDUOGMEQHALMG-ZDUSSCGKSA-N 318.760 2.020 0 1 DEAF c1ccc(CN[C@@H]2[C@H]3[C@H]4[C@@H]5[C@@H]6C[C@H]4[C@@H]2[C@H]6C2(OCCO2)[C@H]53)cc1 101263663 QTKJASAPCAYRLB-JCAJLPAISA-N 309.409 2.276 0 1 DEAF CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@]3(C)CCC[C@](C)(O)[C@H]13)OC(=O)[C@@H]2C 2356449237 GGEHGIPZDUKHHM-XPTCKFCPSA-N 310.390 2.057 0 1 DEAF COC1=C(O)[C@H](O)C=C2O[C@@H](c3ccc(OC)c(O)c3)C=C[C@@H]21 2356853602 RHUBFJBICMMZLK-CYZMBNFOSA-N 318.325 2.319 0 1 DEAF COCCCn1ncn(-c2nc(-c3ccsc3)cs2)c1=O 73161553 JAHYBUVXCHCITA-UHFFFAOYSA-N 322.415 2.256 0 1 DEAF COCCOC(=O)Nc1nnc(-c2ccc(C(=O)O)cc2)s1 84741906 XPFWYXRGGBIHHM-UHFFFAOYSA-N 323.330 2.098 0 1 DEAF O=C(Nc1cncc(Oc2cncnc2)n1)c1cccc(F)c1 299826834 UDSDAXYUEOACNB-UHFFFAOYSA-N 311.276 2.450 0 1 DEAF CC[C@@]1(C(N)=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587751165 WPCHYQYTKUDLMU-WPPNPWJKSA-N 315.186 2.213 0 1 DEAF COC(OC)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591266 BZTRPHPRGBEVIO-CZUORRHYSA-N 316.309 2.341 0 1 DEAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cc(N)c(N)cc2[nH]1 587043662 SLARWLXLBXOLHB-GFCCVEGCSA-N 319.434 2.347 0 1 DEAF NC(=O)Nc1cccc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 587242162 OGASFCNHMSKODR-UHFFFAOYSA-N 310.313 2.492 0 1 DEAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(OC)ncc3[nH]1)C2 587247385 QRBDYNMAMVWNSH-SFHVURJKSA-N 324.384 2.318 0 1 DEAF COc1ccc([C@@]2(CO)CC(=O)c3cc(C)cc(N)c3O2)cc1 587403408 LUTAFNBXFYYNEE-SFHVURJKSA-N 313.353 2.439 0 1 DEAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(Br)cc(F)c2[nH]1 587234634 HLLIVNJORANRRL-RQJHMYQMSA-N 312.142 2.314 0 1 DEAF CCOC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCSC)[C@@H]1C 169712614 YEQPPQKEUICZTH-BXKDBHETSA-N 313.419 2.457 0 1 DEAF O=C(N[C@H](CO)C1CCCCCC1)[C@@H]1COc2ncccc21 205615876 DAJHPAKSBGHTKL-HUUCEWRRSA-N 304.390 2.005 0 1 DEAF COC(=O)C1=CC(C)=COc2oc3cccc(O)c3c(=O)c21 1857543511 FAMOKUUPFRSSLA-UHFFFAOYSA-N 300.266 2.351 0 1 DEAF CCCNc1nc(SC)nc2c(Br)cnn12 26496702 YIUUSKUDTFKTNU-UHFFFAOYSA-N 302.201 2.431 0 1 DEAF CCc1ccc(-c2cc(OC)cc(C(=O)Nc3nnn[nH]3)n2)cc1 29314380 LMIVYGPAVFZRCH-UHFFFAOYSA-N 324.344 2.085 0 1 DEAF CC=C(C)C(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)C(C)C)[C@@H](C1)N2C 2356446573 ADNCMUUXIVQCLS-BYNSBNAKSA-N 309.406 2.299 0 1 DEAF COc1ccc(CN2c3c(c(C)nc4ncnn34)C[C@@H]2C)cc1 28091435 XCVAEUXHYLLGGN-NSHDSACASA-N 309.373 2.393 0 1 DEAF CCSC[C@](C)(O)[C@H]1CCc2c(c(C)cc(O)c(=O)c2O)C1 72108800 ZEMCFKKDGRYFGS-GTNSWQLSSA-N 324.442 2.375 0 1 DEAF COc1ccc2c(c1)[C@@H](O)[C@H]1NCCc3cc4c(c-2c31)OCO4 14618033 FNIMTHKEVAWLQL-DLBZAZTESA-N 311.337 2.325 0 1 DEAF biogenic COc1ccc([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@H]2O)cc1 14728246 FEKOGNMSBYBYSO-IRXDYDNUSA-N 316.309 2.087 0 1 DEAF biogenic O=C(NCc1ccccc1)c1cc2c3ccccc3[nH]c(=O)n2n1 95596696 ZFDQISBVXZZYEB-UHFFFAOYSA-N 318.336 2.106 0 1 DEAF CN(C)CCOc1ccc2[nH]c(/C=C/C=C\C(=O)O)nc2c1 587967671 IGHSLIZTOZWAPL-UZNMPDEFSA-N 301.346 2.157 0 1 DEAF O=C1CSC[C@@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)N1 587043750 MHFKWAJCSUPQJE-VIFPVBQESA-N 317.292 2.366 0 1 DEAF CCOC(=O)CC[C@@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963018835 DZOATLOEZPRVTO-KPZWWZAWSA-N 316.401 2.298 0 1 DEAF CC(C)c1nn(C)c2c1[C@@H](c1cc3c(N)nccc3[nH]1)NCC2 962921578 ORERHTUBQMQZEK-MRXNPFEDSA-N 310.405 2.237 0 1 DEAF CC(C)(C)CN1CCC[C@]2(CCN(C(=O)c3cn[nH]c3)C2)C1 11946674 NYUOHCYZLALQTI-KRWDZBQOSA-N 304.438 2.384 0 1 DEAF Cn1ccc(-c2[nH]nc3c2C(=O)c2c(NC(N)=O)cccc2-3)c1 13492193 UQBQAVMSJUVQLF-UHFFFAOYSA-N 307.313 2.117 0 1 DEAF CC(=O)O[C@H]1[C@@H](O)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C 3826359 BVVRFLKHDORYLD-SSLUWCKPSA-N 304.342 2.022 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)C[C@@H]4[C@H](C2)N(C)CC[C@@]341 100786719 IEBITTOKLTXHMN-LNRGLNKWSA-N 313.397 2.179 0 1 DEAF Cc1c(CN2CCC[C@H](c3nncn3C(C)C)C2)cnn1C 65287940 IKXDVEWWTKSDET-AWEZNQCLSA-N 302.426 2.281 0 1 DEAF C[C@H](O)CNc1nc2ccccc2n2nc(-c3ccco3)nc12 29124187 ADFYNOLTDCSOFK-JTQLQIEISA-N 309.329 2.330 0 1 DEAF Cc1nn(C)c(C)c1-c1c[nH]c([C@H]2CC(=O)N(CC(C)C)C2)n1 20653967 XXOBIXBTXJKXIH-ZDUSSCGKSA-N 315.421 2.399 0 1 DEAF COCC(=O)N1CCC[C@H]1c1nc(-c2cccc(C)c2)no1 35310329 JZLUAPQUEFOVBU-ZDUSSCGKSA-N 301.346 2.355 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CCCCN2C1 39285483 XVILTQQTMCWFOP-GHMZBOCLSA-N 323.824 2.287 0 1 DEAF COc1ccc([C@H]2COc3cc(O)ccc3C2=O)c(O)c1O 14758825 DIBYNSQDXNQPSM-LLVKDONJSA-N 302.282 2.171 0 1 DEAF biogenic CC(C)Cc1nc2nc(N3C[C@H](C)O[C@@H](C)C3)ccc2[nH]c1=O 82231563 UAAPMYAAXSSCPB-RYUDHWBXSA-N 316.405 2.130 0 1 DEAF Cc1nc2ccccc2c(=O)n1NCc1nc2ccccc2[nH]1 98083339 RAEKXUXYMREOOR-UHFFFAOYSA-N 305.341 2.325 0 1 DEAF Nc1c(O)cccc1-c1[nH]c2cc(F)ccc2c1[C@H](N)C(=O)O 587635718 MAEDXUBQDXRADO-AWEZNQCLSA-N 315.304 2.346 0 1 DEAF N=c1[nH]c2nc(Cc3c(F)cncc3Cl)nc-2c(Cl)[nH]1 587175577 FPAMCXXDWLOAIO-UHFFFAOYSA-N 313.123 2.149 0 1 DEAF COC(=O)c1cc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2cn1 586887041 SAPHJGFVPXLZSI-VWYCJHECSA-N 311.341 2.383 0 1 DEAF C[C@H](CCC(=O)O)Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587963198 QPFYSZPMPGDPTO-SECBINFHSA-N 301.346 2.491 0 1 DEAF CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccccc3)nc12 224274311 MFZJHRFHPSKLLP-UHFFFAOYSA-N 311.341 2.035 0 1 DEAF CC(=O)Nc1cccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)c1 13151949 LYDHQTQMTPXRTF-DRABBMOASA-N 314.341 2.106 0 1 DEAF O=C(NCCc1ccc(O)cc1)C(=O)c1c[nH]c2ccccc12 13456450 DLDDSBZRJLMUSB-UHFFFAOYSA-N 308.337 2.415 0 1 DEAF biogenic COc1ccc2c(c1NS(C)(=O)=O)CCC[C@H]2c1c[nH]cn1 13580190 QGXJILYAOYCYBQ-LLVKDONJSA-N 321.402 2.258 0 1 DEAF Nc1nc(NC2Cc3ccccc3C2)nc(N2CCCCC2)n1 13800827 PSRGELFOTQPLFO-UHFFFAOYSA-N 310.405 2.023 0 1 DEAF COCCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(C)=O)[C@H]1C 13816512 DZOJNJZFOMELLL-COXVUDFISA-N 318.417 2.253 0 3 DEAF COC(=O)c1ccc(O)c(Oc2cc(C(=O)OC)ccc2O)c1 14635103 OEYSNLOOZVNLRA-UHFFFAOYSA-N 318.281 2.463 0 1 DEAF biogenic,in-vivo c1cncc(CNc2cnc3c(c2)C[C@@]2(CN4CCC2CC4)O3)c1 8778 QYYVTUDQOZKIJO-IBGZPJMESA-N 322.412 2.488 0 1 DEAF Cc1ccc(CN2C(=O)C(=O)c3cc(C(N)=O)ccc32)cc1C 3590587 LHPPNUAJOLSUPA-UHFFFAOYSA-N 308.337 2.132 0 1 DEAF CC(C)N1CCN(Cc2ccccc2Cl)C[C@@H]1C1=NCCN1 55906552 OBKIGGDUFSSLNW-MRXNPFEDSA-N 320.868 2.236 0 1 DEAF COc1ccc([C@H]2CN(N)C(=O)N2c2ccc3[nH]cnc3c2)cc1 116195298 AZIGPOLIHOZKLO-MRXNPFEDSA-N 323.356 2.429 0 1 DEAF CCC(=O)N1CC[C@]1(C)C(=O)NCc1ccc(SC)cc1 61903758 DXBJFYZAOVRNSB-MRXNPFEDSA-N 306.431 2.426 0 3 DEAF CCC(=O)NC[C@@H]1Cn2c(-c3ccc(F)cc3)cnc2CO1 2356463781 MBRIUTNABDYYFP-CYBMUJFWSA-N 303.337 2.114 0 1 DEAF COc1ccc([C@H]2c3ccc(O)cc3O[C@@H]3N=CNC(=O)[C@@H]32)cc1 64448476 FTYGHHOIUQWKAV-BQFCYCMXSA-N 324.336 2.026 0 1 DEAF CN1C=CN(CCCCN2C=CN(C)/C2=C\N=O)/C1=C/N=O 213269982 ZULYOWGVQIINTP-PHEQNACWSA-N 304.354 2.334 0 1 DEAF COc1ccc(C2=N[C@H](C(=O)Nc3ccccc3O)CO2)cc1 49124525 MUUARETUAJXEDW-AWEZNQCLSA-N 312.325 2.185 0 1 DEAF COC(=O)c1ccnc2[nH]c(Cc3cccc(NC(C)=O)c3)nc12 587242920 YZKULAMPYZRHEY-UHFFFAOYSA-N 324.340 2.294 0 1 DEAF COc1cc2nc(CSc3ncccc3C(=O)O)[nH]c2cn1 586968208 LNRDYDCSJKRIHF-UHFFFAOYSA-N 316.342 2.352 0 1 DEAF Nc1ccnc2[nH]c(C3(c4ccc(O)cc4)CCOCC3)nc12 586913198 JTSGTAMHVYSUJD-UHFFFAOYSA-N 310.357 2.342 0 1 DEAF CNC(=O)Nc1ccc(-n2sc3ncccc3c2=O)cc1 13738541 LCHXTLQWELIPLD-UHFFFAOYSA-N 300.343 2.199 0 1 DEAF C[C@]1(O)C2=NCCc3cc4c(c(c32)-c2ccc(O)cc21)OCO4 15265653 UZRKCBVXWUKPLJ-GOSISDBHSA-N 309.321 2.354 0 1 DEAF biogenic CN1CCN(C[C@H](O)C(c2ccccc2)c2ccccc2)CC1 169322450 WHDLQTDGMREWJE-IBGZPJMESA-N 310.441 2.427 0 1 DEAF CC(C)CSc1cccc(C(=O)N[C@@H](CC(C)C)C(N)=O)n1 207739919 XQDGHWNRDOLQRQ-ZDUSSCGKSA-N 323.462 2.460 0 1 DEAF CN(C)CCNC(=O)c1ccc2c(c1)ncn2C1CCCC1 219002 DBSHYHXVHVTSQR-UHFFFAOYSA-N 300.406 2.443 0 1 DEAF O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 101136236 DZOSFVGASVRXRK-KKOKHZNYSA-N 311.259 2.372 0 1 DEAF Cc1nc2ccc(Br)cn2c1-c1nnc(S)n1C 101002391 RXTYEIAXHDUFIH-UHFFFAOYSA-N 324.207 2.489 0 1 DEAF CSc1ccccc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 28863988 LRXFHCVDACKJOM-YGNMPJRFSA-N 307.371 2.225 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45c6cccc(OC)c6N[C@@H]4[C@H]2C[C@H]1[C@@H]3[C@H]5O 2356521673 HTETYMBEAKZXSG-DTTPVHMVSA-N 324.424 2.141 0 1 DEAF CN1C(=O)[C@H]2C[C@@H](CN2Cc2nccs2)Oc2ccccc21 2356524394 BUWDUNBYPCLINJ-WCQYABFASA-N 315.398 2.141 0 1 DEAF CC=C1CN2[C@H]3C[C@@H]1[C@H]1C(=O)[C@@]4(C[C@@H]12)c1cc(OC)ccc1N[C@H]34 2356686207 XAGDMUBPNQGKOC-CEVOPMSHSA-N 322.408 2.349 0 1 DEAF CC(=O)O[C@@H]1[C@H](C)C[C@@]23[C@@H]4CCCN2CCC[C@@H]3[C@H]1C[C@@H]4O 2356696576 GINOADVIBBPBEW-MLONCLLVSA-N 307.434 2.200 0 1 DEAF CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@H]2CC(C)=C2C(=O)C=C(C)[C@@H]21 14498900 ALBRNVBHUFSUBA-NOLJZWGESA-N 302.326 2.025 0 1 DEAF biogenic O=C(c1cccc(F)c1)N1C[C@H]2ON=C(c3cccnc3)[C@@H]2C1 74378551 WJZODOHHFKWKEW-HUUCEWRRSA-N 311.316 2.096 0 3 DEAF O=C(C1CCCCC1)N1[C@H](CO)[C@H]2c3ccccc3NC[C@H]21 95894658 DDEWGOFSYXTMLX-ZACQAIPSSA-N 300.402 2.348 0 1 DEAF Oc1nccc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2[nH]1 653738221 SYJDJTBZEDSLET-LLVKDONJSA-N 309.373 2.494 0 1 DEAF N[C@H](Cc1cscn1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587029621 RSGWBVGBFYNYNS-SNVBAGLBSA-N 313.386 2.147 0 1 DEAF COC[C@]1(C2CCOCC2)CC(=O)c2cc(C)cc(N)c2O1 587411416 IZKRHJBUPAOBME-KRWDZBQOSA-N 305.374 2.354 0 1 DEAF CN(C)c1ccc(-c2nc3nc(Br)c[nH]c-3n2)nc1 587195647 ZENPALDIGXLIMF-UHFFFAOYSA-N 319.166 2.195 0 1 DEAF CCOC(=O)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593081 BVIQUQSWJMNSKP-XJKSGUPXSA-N 314.293 2.286 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(CCCc4ncncc41)[C@@H](C2)C3=O 587435045 BAVDLEAMCVKNHX-SGTLLEGYSA-N 308.337 2.464 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nc(Cl)cnc1N)O2 587380349 SYHGTCGEROBAFA-SNVBAGLBSA-N 304.737 2.309 0 1 DEAF Oc1nc(O)c2cc3c(nc2n1)-c1nc(Cl)ccc1CC3 587368487 KRMHNLBLGVLTKZ-UHFFFAOYSA-N 300.705 2.250 0 1 DEAF Cc1nc2cnccc2n1-c1ccc(C2=NCCNC(=O)C2)cc1 13743138 VLAHCTDJCHSPQC-UHFFFAOYSA-N 319.368 2.038 0 1 DEAF O=S1(=O)c2ccccc2[C@H](CCO)N1Cc1ccccc1 13830877 DMMRQGSVRLGIML-HNNXBMFYSA-N 303.383 2.315 0 3 DEAF O=[N+]([O-])/C=C1\N[C@@H]2CCC[C@H]2CN1Cc1ccc(Cl)nc1 169318941 ABZKYAOUVJBGKY-UYLKYBOVSA-N 308.769 2.385 0 1 DEAF O=C(c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)N1CCNCC1 167722063 ZLBVEZUJKVWQEK-UHFFFAOYSA-N 324.359 2.414 0 1 DEAF CC1(C)C(=O)N(c2ccc(S(C)(=O)=O)cc2)c2ncccc21 11334 QKOFLYCWNJEFRM-UHFFFAOYSA-N 316.382 2.441 0 1 DEAF Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 4731059 FFCDJPNNTYBAHH-RMHZUWNSSA-N 324.380 2.131 0 1 DEAF C[C@]12C[C@H](O)[C@@H](O)c3coc(c31)C(=O)c1c2ccc2c1CCC2=O 2356431387 OMFRFNKENPVEGO-IYJAJMOOSA-N 324.332 2.057 0 1 DEAF CN1CCC(n2cc(-c3nnc(-c4ccccc4)o3)nn2)CC1 66102665 UEJDOVNKYDKYKN-UHFFFAOYSA-N 310.361 2.262 0 1 DEAF C[C@@H](O)c1onc(-c2ccc(F)cc2)c1C(=O)N1CCOCC1 2356735375 RIISSCRSVWRDDB-SNVBAGLBSA-N 320.320 2.006 0 1 DEAF O=C(O)COc1cc(F)ccc1C(=O)NCc1ccccc1 230531319 RQCSQAIXIUJOJU-UHFFFAOYSA-N 303.289 2.219 0 1 DEAF in-vitro Cn1cc2c(nc(NC3CCC3)n3nc(-c4ccco4)nc23)n1 95575017 OTZPDZBHTVRFPM-UHFFFAOYSA-N 309.333 2.235 0 1 DEAF CCOC(=O)c1ccc2nc(-c3nnn(C)c3C(F)F)[nH]c2c1 587128818 RIEXYMXJMHBCOA-UHFFFAOYSA-N 321.287 2.473 0 1 DEAF CCOC(=O)C[C@]1(C(F)F)CC(=O)c2cc(C)cc(N)c2O1 587381246 DMYGKILZYKBHSZ-HNNXBMFYSA-N 313.300 2.500 0 1 DEAF COC(=O)c1ccnc2[nH]c(-c3ccc(F)c(OC)c3N)nc12 587132766 HBIOUBOAYOHTMP-UHFFFAOYSA-N 316.292 2.141 0 1 DEAF C[C@@]1(CS(C)(=O)=O)CC(=O)c2ccc3c(c2O1)CCCC3 587532592 PLRPBIZJJISVLY-INIZCTEOSA-N 308.399 2.334 0 1 DEAF CC[C@@]1(C[C@H]2CCCO2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963506902 GEYJBBVFWWWFJS-GLJUWKHASA-N 319.401 2.474 0 1 DEAF CC[C@]1(c2c[nH]ccc2=N)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963037263 XVYJJASJHSEPRZ-BUXKBTBVSA-N 322.412 2.201 0 1 DEAF Cc1[nH]ncc1-c1cc2nc([C@@H]3CCCCN3)[nH]c(=O)c2s1 145127937 WLKJMISWXHORCR-JTQLQIEISA-N 315.402 2.498 0 1 DEAF Cc1ccccc1Oc1ncccc1CNS(=O)(=O)N(C)C 12193227 SAEIRUUNTCCQID-UHFFFAOYSA-N 321.402 2.078 0 1 DEAF COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1 13216449 DCRIZPCIYLJCDA-UHFFFAOYSA-N 310.361 2.118 0 1 DEAF CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@@H]1c1ccccc1F 169690530 ONNHIMBGTYIJNG-QWHCGFSZSA-N 302.309 2.292 0 1 DEAF O=C(O)CC[C@H](C[P@@](=O)(O)Cc1ccccc1F)C(=O)O 13470254 LGBHWCHYODMSKL-SNVBAGLBSA-N 318.237 2.162 0 1 DEAF Cc1csc2nc(=O)c(C(=O)N[C@H]3CCCC[C@@H]3C)c(O)n12 100562836 BHMBIWIVSJEWIH-WPRPVWTQSA-N 321.402 2.079 0 3 DEAF COc1ccccc1Cc1n[nH]c(=O)n1-c1ccccc1OC 103201641 XIAQZEKSPRCUOR-UHFFFAOYSA-N 311.341 2.169 0 1 DEAF CCOC(=O)N1C(=O)[C@H](CC)[C@H]1Oc1ccc(CC(=O)O)cc1 27633145 YOCKFPLVJHMVIB-SWLSCSKDSA-N 321.329 2.044 0 1 DEAF CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@H](C)[C@@H]3CCC(=O)[C@]31C)OC(=O)[C@H]2C 2356472323 SLDGZDXXRTZQAQ-DJQVMUBASA-N 308.374 2.121 0 1 DEAF COc1c2c3c(c4c1OCO4)-c1ccccc1[C@@H](O)[C@@H]3NCC2 15265649 INJOIUDEEULGCE-HUUCEWRRSA-N 311.337 2.325 0 1 DEAF biogenic O=C1[C@H]2CCCN2C(=O)N1CCCCNCCc1ccccc1 73197605 VCHWYZPDSCQHQI-MRXNPFEDSA-N 315.417 2.026 0 1 DEAF CC(=O)c1c(C(F)(F)F)[n+](=O)c2cc(F)c(F)cc2n1O 377836340 QARQLYYFXMGUQL-UHFFFAOYSA-N 309.170 2.293 0 1 DEAF O=C(O)Cc1ccc(Cc2nc3cccc(C(=O)O)c3[nH]2)cc1 587962094 RFTHMAWEPSQKCS-UHFFFAOYSA-N 310.309 2.479 0 1 DEAF NC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587512351 CSIZHOIYOKUHRG-UHFFFAOYSA-N 314.385 2.444 0 1 DEAF COC(=O)c1cccc2nc(-c3c(N)cccc3C(=O)O)[nH]c12 587249796 JULDTQQAEXKGGC-UHFFFAOYSA-N 311.297 2.297 0 1 DEAF Cc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3cc(F)ccc32)cn1 962920929 NEOXLGHHNUJSFQ-RDJZCZTQSA-N 300.333 2.392 0 1 DEAF O=C(O[C@@H]1CN2CCC1CC2)c1cc(Cl)cc2nc[nH]c12 13802658 QNWYGZSLSMZTIQ-CYBMUJFWSA-N 305.765 2.467 0 1 DEAF CCCc1cc(OC)c(OC)cc1Cc1cnc(N)nc1N 13984250 RSAYXWLOHLCKLF-UHFFFAOYSA-N 302.378 2.202 0 1 DEAF Cc1ccn2c(O)c(C(=O)N[C@@H]3CCCC[C@@H]3C)c(=O)nc2c1 16689965 KERJKPIQLXSZRN-NWDGAFQWSA-N 315.373 2.017 0 3 DEAF Cc1nc(C)c(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)s1 103247169 RWNZLKBLEMOPPE-KDDZGMBZSA-N 306.431 2.429 0 1 DEAF COC(=O)c1cc2ccc(=O)oc2c(OC)c1OC(=O)C(C)C 14715453 AIINJIJCORFWLK-UHFFFAOYSA-N 320.297 2.150 0 1 DEAF biogenic CCc1oc(O)c(Cc2c(O)oc(CC)c(C)c2=O)c(=O)c1C 138841141 HCQFYQDHTICMHY-UHFFFAOYSA-N 320.341 2.337 0 1 DEAF Cc1csc2nc(-c3ccncc3)nc(N3CCNCC3)c12 223666496 VHQZOCOAUACEQW-UHFFFAOYSA-N 311.414 2.471 0 1 DEAF CCO[C@@H](C)c1nc(C)c(-c2nc3c(O)nc(N)nc3[nH]2)s1 587015041 WJWHBIICOSQMSQ-LURJTMIESA-N 320.378 2.170 0 1 DEAF COC(=O)[C@@H]1[C@H](C)OCC[C@@]12NCCc1cc(Cl)ccc12 963390379 ITOKHAVCGHDXPF-FSBGKCOPSA-N 309.793 2.279 0 1 DEAF Cc1ccnc2c1CCN[C@@H]2c1cn(C)nc1-c1cccnc1 963067750 AKJVCHKXDPCWKV-GOSISDBHSA-N 305.385 2.421 0 1 DEAF CS(=O)(=O)c1cnc(N)c(-c2ccc(C(F)(F)F)nc2)c1 1772589599 ZGMMQYNCJPNUIW-UHFFFAOYSA-N 317.292 2.148 0 1 DEAF CC[C@@H](C)NC(=O)[C@@]1(C)CCC(=O)N1Cc1ccccc1OC 427064 ZAJBSUSKHYTSOD-FZKQIMNGSA-N 318.417 2.491 0 3 DEAF CCC(=O)N1c2ccc(S(=O)(=O)N[C@H](C)CC)cc2C[C@H]1C 428917 ZFBGPLMNZWFBHF-VXGBXAGGSA-N 324.446 2.451 0 1 DEAF CC(=O)O[C@@H]1CCN2CCC[C@@H]3C(=O)C[C@H]4C[C@@H](C)C[C@]32[C@@H]41 2356392637 KHPXQJZHVIQFTG-SVHLKVEISA-N 305.418 2.408 0 1 DEAF CCS(=O)(=O)c1nnc(-c2cc(C)nc3ccccc23)o1 103294814 VEAOGAURSNZRSX-UHFFFAOYSA-N 303.343 2.387 0 1 DEAF COc1cccc(Cc2n[nH]c(=O)n2-c2ccccc2OC)c1 103201646 XLHMVOQOSFMGGS-UHFFFAOYSA-N 311.341 2.169 0 1 DEAF O=C1N(c2ccccc2)C[C@@H]2CN(Cc3ccccn3)CCN12 2356288137 XCFKINBUOSBRBQ-KRWDZBQOSA-N 308.385 2.208 0 1 DEAF CCOC(=O)[C@H](O)[C@]12N[C@H](Cc3ccccc31)c1ccccc12 27882631 WNRJBUZJTBAGQQ-AOIWGVFYSA-N 309.365 2.055 0 1 DEAF CC(C)[C@@](O)(Cn1cncn1)[C@](C)(O)c1ccc(Cl)cc1 26008855 BPGRKWCPHNQLPC-CABCVRRESA-N 309.797 2.226 0 1 DEAF O[C@H]1CC[C@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]2C1)OCO5 28766748 UEZSUAXJWCMWEK-YXWQFLTLSA-N 301.386 2.495 0 1 DEAF Cc1cc(O)c2c(c1O)C(=O)c1cc(O)c(Cl)c(O)c1C2=O 13386564 JYHIUIYMHIJDOY-UHFFFAOYSA-N 320.684 2.246 0 1 DEAF biogenic CS(=O)(=O)N(Cc1ccc2ccccc2c1)C1CCNCC1 45258517 HZPZVEJWTPAYPU-UHFFFAOYSA-N 318.442 2.353 0 1 DEAF CCCCNC(=O)[C@H](NC(=O)c1csc(CC)n1)C(C)C 82070176 XTGZMPURIMHKQK-CYBMUJFWSA-N 311.451 2.376 0 1 DEAF c1ccc(CN[C@@H]2[C@H]3[C@H]4C[C@H]5[C@@H]3C3(OCCO3)[C@H]3[C@H]5[C@H]4[C@H]32)cc1 195266858 QTKJASAPCAYRLB-GWDZBQRCSA-N 309.409 2.276 0 1 DEAF Oc1c(F)cc(F)cc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587134701 VVFUXYCSRLBPMV-UHFFFAOYSA-N 314.255 2.189 0 1 DEAF O=C1CSC[C@H](c2nc3c(Cl)c(Cl)cnc3[nH]2)N1 587043917 OZBWIFUUGZODGN-RXMQYKEDSA-N 303.174 2.169 0 1 DEAF COc1cc2c3c(c1)O[C@](CCC(=O)O)(C1CC1)[C@@H](C2)C3=O 587447591 SXROOOVRKRXPNI-YVEFUNNKSA-N 302.326 2.456 0 1 DEAF N[C@@]1(c2nc3c(Cl)ncnc3[nH]2)C[C@@H]1c1ccccc1F 587154359 DQVRPAYIMAXPBU-CLAHSXSESA-N 303.728 2.487 0 1 DEAF CCc1cc(O)nc(SCc2nc3cc(OC)ncc3[nH]2)n1 586966266 CZOXLHQNUKIUAK-UHFFFAOYSA-N 317.374 2.317 0 1 DEAF N[C@]1(c2nc3ccc(F)c(Br)c3[nH]2)CCOC1 587248457 QHAAEXPUZMHJCJ-LLVKDONJSA-N 300.131 2.039 0 1 DEAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)C[C@H]1CCC(=O)N1 963632656 GLBQYEBONJPNNF-VNBZBWLYSA-N 318.417 2.122 0 1 DEAF CCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C(C)C 12478602 BDWILFUIWCBAAF-LBPRGKRZSA-N 315.366 2.233 0 3 DEAF CN1C(=O)C[C@@]2(C)c3cc(O)cc(Br)c3N(C)[C@@H]12 1626190 WXPHLDITUIHZAP-OLZOCXBDSA-N 311.179 2.050 0 1 DEAF CO[C@@]12CCCN1c1ccn(Cc3ccccc3)c(=O)c1C2=O 1647861 VKLXMHLASNHERQ-GOSISDBHSA-N 310.353 2.036 0 1 DEAF O=C(OCCCc1cc2ccccc2c(=O)o1)N1CCOCC1 61949489 GUTKDIREDWLGFV-UHFFFAOYSA-N 317.341 2.194 0 3 DEAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(C3=NCCCO3)cc21 28247123 NABHVHFVUABQJQ-UHFFFAOYSA-N 318.304 2.026 0 1 DEAF Cc1cc(C)c(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)c(C)c1 28863944 HVJSJHOFRJRHNU-RFQIPJPRSA-N 303.358 2.429 0 1 DEAF COC1=CC(=O)OC1=C(C=Cc1ccc2c(c1)OCO2)OC 2356536456 VZFKRUQEBVHHQE-UHFFFAOYSA-N 302.282 2.374 0 1 DEAF C[C@H](Oc1ccc([C@@H](O)[C@H](C)O)cc1)[C@@H](O)c1ccc(O)cc1 2356616347 UEAFFWUXCNBJFR-GNTOHDJUSA-N 318.369 2.307 0 1 DEAF C=CCO[C@@H]1CCN2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2C1 3838393 MPPVUNQKKKUFCV-KGLIPLIRSA-N 304.321 2.328 0 1 DEAF biogenic CC(/C=C/C(=O)O)=C\[C@@](C)(O)C(=O)c1ccc(N(C)C)cc1 1911578994 DEDRWWYNGZAZDH-ITEMFOSDSA-N 303.358 2.273 0 1 DEAF Cc1cnc(N2CCOCC2)nc1NCc1ccc(F)cc1 82212822 HXYOMSBGSCIEQF-UHFFFAOYSA-N 302.353 2.373 0 1 DEAF COc1ccc([C@@H]2c3ccccc3O[C@@H]3NC(=O)N=C(N)[C@H]32)cc1 195387995 DJGVYKDMNFHZCZ-INMHGKMJSA-N 323.352 2.242 0 1 DEAF Nc1csc2c(N[C@@H]3CCNC3)nc(-c3ccncc3)nc12 149085793 YNVRAHAXZSAZDX-SNVBAGLBSA-N 312.402 2.109 0 1 DEAF N=C(N)c1ccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2c1 586906330 BMRJMCRLYAHQPP-VIFPVBQESA-N 308.341 2.428 0 1 DEAF Cc1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2n1 587128918 TWWACBNQICWCAY-UHFFFAOYSA-N 301.260 2.309 0 1 DEAF CCS(=O)(=O)c1cccc(Cc2nc3ccnc(O)c3[nH]2)c1 586922162 RECGLRPFMBRZMU-UHFFFAOYSA-N 317.370 2.048 0 1 DEAF CC[C@@]1(C(N)=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587751163 WPCHYQYTKUDLMU-FUXBKTLASA-N 315.186 2.213 0 1 DEAF C[C@@]1(c2sccc2N)N[C@H](C(=O)O)Cc2cccc(F)c21 962904293 VKQNZZYKQJOIPJ-XHDPSFHLSA-N 306.362 2.332 0 1 DEAF O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)NCc1ccc(F)cc1 5784823 JEUPBRFQQQWCQK-VNHYZAJKSA-N 303.333 2.197 0 1 DEAF O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1cc(Cl)ccn1 169364151 IECYGRFBGDRNKP-JPDVFXLZSA-N 300.745 2.293 0 1 DEAF CON(C)C(=O)/C=C/[C@@H](CC1CCCC1)NC(=O)C(F)(F)F 206037373 KVUFWMKCDFSVGF-AEZGRPFRSA-N 322.327 2.190 0 3 DEAF CC(C)CCNC(=O)CCNC(=O)N1Cc2ccccc2C1 166805903 CCVXOLJAYUDMTB-UHFFFAOYSA-N 303.406 2.264 0 1 DEAF C[C@@H]1CCCC[C@H]1Oc1nc(-c2ccncn2)cc(=O)n1C 205415420 LQBNPNDLQZJJOK-BXUZGUMPSA-N 300.362 2.195 0 1 DEAF CN1CCc2ccccc2[C@@H](C(=O)c2ccc3c(c2)OCO3)C1=O 1626114 CCEQGQMFWHEXBN-KRWDZBQOSA-N 323.348 2.396 0 1 DEAF C=Cc1c(-c2ccc(Br)cc2)nn(C)c(=O)c1N 28710301 HBIVIUOZUBWTCP-UHFFFAOYSA-N 306.163 2.435 0 1 DEAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)Cc1ccccc1 2356859788 TYMYMRMOJGZUPG-ULQDDVLXSA-N 322.474 2.226 0 1 DEAF Cc1cnc(N2CCN(c3ccccn3)CC2)nc1NC1CC1 82212861 MMFWJAKVOMXFBK-UHFFFAOYSA-N 310.405 2.081 0 1 DEAF COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O 136507528 COAPWVZMQPXXGQ-DLBZAZTESA-N 316.309 2.087 0 1 DEAF COc1nccc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c12 587094368 QPFZWTRSZQWNES-LURJTMIESA-N 302.256 2.096 0 1 DEAF Nc1cc(-c2nc3cc4cn[nH]c4cc3[nH]2)ccc1CC(=O)O 587250347 SHXYRJJZDMCRGS-UHFFFAOYSA-N 307.313 2.316 0 1 DEAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2c(N)ncnc2[nH]1 586915114 AZKLGVDAXYJCPD-PIGZYNQJSA-N 323.356 2.152 0 1 DEAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2ccnc(O)c2[nH]1 587044251 YEFQKUCHJBCRHQ-VIFPVBQESA-N 306.391 2.284 0 1 DEAF COc1ncc([C@@H]2NCCc3c2sc(C)c3C)c(OC)n1 963016507 ZHUFJDLYXBLNBM-LBPRGKRZSA-N 305.403 2.407 0 1 DEAF C[C@@H](Cc1ccsc1)Nc1nc2nonc2nc1N(C)C 15073883 ULHXLVFTIDHFKT-QMMMGPOBSA-N 304.379 2.183 0 1 DEAF COc1ccc2cc(Cn3cc(O)c(=O)cc3C)c(=O)oc2c1 1857555703 KVRBSSFRAXDKRZ-UHFFFAOYSA-N 313.309 2.026 0 1 DEAF Cc1cc(OC2COC2)cc(C(=O)Nc2nc(C)cs2)n1 1857607471 TWDKMDFZCVCNFZ-UHFFFAOYSA-N 305.359 2.185 0 1 DEAF N#CN1C[C@@H]2OCCN(c3ncc(-c4ccccc4)s3)[C@H]2C1 1857620668 BXVKKUUGHSZIEN-KBPBESRZSA-N 312.398 2.181 0 1 DEAF CC(C)(C)C(=O)c1c(C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-] 3961905 CYUAYNJCNIAYIW-UHFFFAOYSA-N 314.263 2.354 0 1 DEAF CC(=C[C@H](C)CCO)CC[C@@H](O)Cc1cc(O)c(C)c(=O)o1 2356348853 IOJYPIALNGHYHA-TZMCWYRMSA-N 310.390 2.302 0 1 DEAF O=C(O)[C@@]1(c2cc3ccccc3[nH]2)COCC=C2CNCC[C@@H]21 2356353399 NCJBMKOLGAKGTI-KSSFIOAISA-N 312.369 2.056 0 1 DEAF CN1C(=O)c2ccc(OC(=O)CCc3cccc(N)c3)cc2C1=O 53295278 COOUFTXUZCZTPJ-UHFFFAOYSA-N 324.336 2.033 0 1 DEAF N[C@@H](CO)c1csc(NC(=O)Nc2cccc(Cl)c2)n1 61908374 HVRSMBBXSXGDCE-VIFPVBQESA-N 312.782 2.433 0 3 DEAF CCN(CC)C[C@@H](c1ccccc1OC)N1CCN(C)CC1 28528179 BDZPPLBQGSMZMH-KRWDZBQOSA-N 305.466 2.326 0 1 DEAF COc1ccc2c(C(F)(F)F)c(CC(=O)O)c(=O)oc2c1 33980811 JZIMGKLVQCYNHJ-UHFFFAOYSA-N 302.204 2.448 0 1 DEAF CCOC(=O)[C@]12C(=O)OCC=C1CO[C@H]2c1cccc(Cl)c1 71332513 FANTUJFFRGACFC-BBRMVZONSA-N 322.744 2.444 0 1 DEAF Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 195482482 FFCDJPNNTYBAHH-OMNBBPDLSA-N 324.380 2.131 0 1 DEAF Nc1nc(O)c2nc(SCc3c(F)cccc3F)[nH]c2n1 653887806 HGKQCZLVXVAUJV-UHFFFAOYSA-N 309.301 2.211 0 1 DEAF COC(=O)C(=O)c1c(-c2ccncc2)[nH]c2c(C(=O)O)cccc12 587637828 ARZIYKSLSQEWNI-UHFFFAOYSA-N 324.292 2.284 0 1 DEAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cncc(OC)c3[nH]1)C2 587245957 BKURHLPOANSQDF-SFHVURJKSA-N 324.384 2.318 0 1 DEAF CC(C)c1nn(C)c2c1[C@H](c1ccc(-n3ccnn3)cc1)NCC2 962921656 PHBJAEFUBWECBN-SFHVURJKSA-N 322.416 2.359 0 1 DEAF COC(=O)COc1ccc(C(=O)Nc2ccc(F)cc2)cn1 13442418 QIBUUCFTHGXSFM-UHFFFAOYSA-N 304.277 2.025 0 1 DEAF C[C@@H]1C[C@@H](NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@H]2C(=O)O)CC(C)(C)C1 169688139 GDYZQHMAUYZCAF-UYYXNEDZSA-N 309.406 2.196 0 1 DEAF COc1cc2c3c(c1O)[C@]1(C=C[C@H](O)CC1)C[C@@H]3N(C)CC2 165706896 XXPUHUHGYZFFIO-LXIYXOSZSA-N 301.386 2.282 0 1 DEAF COCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1 4907981 XXWGFLPTDRNNJT-UHFFFAOYSA-N 300.314 2.366 0 3 DEAF Oc1ccc(-c2nc(-c3ccc(OC4CNC4)cc3)no2)cc1 1857590591 GSOGDMRZELKAFC-UHFFFAOYSA-N 309.325 2.460 0 1 DEAF Nc1nc(-c2cccc(F)c2F)c(Br)c(=O)[nH]1 3653767 BSFOJQJGMOJFII-UHFFFAOYSA-N 302.078 2.060 0 1 DEAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)CCN 114100418 SRYBLSFYSVYTPU-UHFFFAOYSA-N 306.406 2.181 0 1 DEAF CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)C1CCCCC1 27732288 DJTUXLGDNAMVJS-JTQLQIEISA-N 301.408 2.148 0 1 DEAF CC(C)C(=O)N1CC[C@@]1(C)C(=O)Nc1ccc2cn[nH]c2c1 61905463 MTAFWPFZOFGOMY-INIZCTEOSA-N 300.362 2.148 0 3 DEAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3ccnc3)cc21 26269530 CUJGFDNRUVSUBH-UHFFFAOYSA-N 301.277 2.044 0 1 DEAF CC=C(C)C(=O)OCC1=CCN2CC[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356484038 HMXNAWUWVBSLJC-HZPDHXFCSA-N 319.401 2.388 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)c1ccc(F)cc1 27728761 OFXXBGPTOQAYRW-SECBINFHSA-N 313.350 2.159 0 1 DEAF O=C(O)CCn1c(Cn2nnc3ccccc32)nc2ccccc21 26247772 WPXNJLGQHPRHLB-UHFFFAOYSA-N 321.340 2.304 0 1 DEAF O=C(O)[C@H](Oc1ccccc1)[C@@H](Oc1ccccc1)C(=O)O 29461882 MMWYBTFUYRZDBG-ZIAGYGMSSA-N 302.282 2.051 0 1 DEAF O=C(c1ccccc1)c1c(C(F)F)[n+]([O-])c2ccccc2[n+]1[O-] 71317185 XSWYJEPHODQYAQ-UHFFFAOYSA-N 316.263 2.275 0 1 DEAF O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)Cc1ccccc1 45356699 BKPPSOXVXIFHKG-INIZCTEOSA-N 306.365 2.099 0 1 DEAF CN1C(=S)N(c2ccccc2)C(=O)[C@@]12OC(=O)c1ccccc12 40567410 NHNKUYIKVJXHGL-QGZVFWFLSA-N 324.361 2.273 0 1 DEAF COC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccccc2C)n1 82073474 IJUZQGDVSDNKAI-AWEZNQCLSA-N 314.341 2.428 0 1 DEAF CCN1C(=O)CCC[C@H]1C(=O)NCc1ccc(F)c(F)c1F 95565224 VAJYXBLNLMQXCS-NSHDSACASA-N 314.307 2.121 0 1 DEAF COC(=O)c1ccc2nc(-c3ccc(F)c(OC)c3N)[nH]c2n1 587133337 OKIJEOIXNSKIAK-UHFFFAOYSA-N 316.292 2.141 0 1 DEAF COc1ccc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2n1 586924123 IAFZRBHCPQNRQM-MDZDMXLPSA-N 315.354 2.411 0 1 DEAF CN(C)CCOc1ccc2nc(C3CCC(N)CC3)[nH]c2c1 587256428 IQHOJBVKUQXQGA-UHFFFAOYSA-N 302.422 2.488 0 1 DEAF O=C1C[C@H](c2cnc(O)nc2O)Oc2c1ccc1c2CCCC1 587516042 TYRCGRBSYUDZIL-CQSZACIVSA-N 312.325 2.473 0 1 DEAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2cnc3ncccc3c2)N1 962892770 GXZXGDUPQFETAA-HOTGVXAUSA-N 323.327 2.457 0 1 DEAF C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)[C@@H](N)Cc1ccccc1 12466316 PCLQLSXWUMPBCA-JCGIZDLHSA-N 312.413 2.137 0 3 DEAF CC1(C)CC(OP(=O)(N2CC2)N2CC2)CC(C)(C)N1O 1556663 LRBGHIKGWBHNFM-UHFFFAOYSA-N 303.343 2.153 0 1 DEAF COc1cc(O)ccc1[C@@H]1COc2c(ccc(O)c2OC)[C@@H]1O 2356400318 WSIBKUAYDXNENO-WFASDCNBSA-N 318.325 2.325 0 1 DEAF O=C(Cc1cccs1)N1Cc2ccccc2-n2nncc2C1 61924145 PXGTYCNUXOTZTO-UHFFFAOYSA-N 310.382 2.414 0 3 DEAF CC(=O)NC[C@H]1CN(c2ccn(-c3ccccc3F)c2)C(=O)O1 29323352 LKFLQICFLNZVLV-ZDUSSCGKSA-N 317.320 2.078 0 1 DEAF O=C1C[C@H](OCc2cc(C3CCCCC3)no2)[C@H]2CO[C@@H]1O2 1911579130 JBKJNBLJKKGGAI-ARFHVFGLSA-N 307.346 2.322 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@@H](C)[C@H]4[C@H](C2)N(C)CC[C@]314 195027511 XENDXLLQEKTAFL-OULQCZFNSA-N 313.397 2.179 0 1 DEAF CCNc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1 95557367 ZCPQOAVPCMNWRI-UHFFFAOYSA-N 305.345 2.250 0 1 DEAF COC(=O)c1cccc2nc([C@H](N)Cc3cscn3)[nH]c12 587030047 ZESTXXXVKQALBR-SNVBAGLBSA-N 302.359 2.049 0 1 DEAF CS(=O)(=O)c1cccc(-c2nc3cnc(Cl)[nH]c-3n2)c1 586926358 OKCPKLIMHCSRRC-UHFFFAOYSA-N 308.750 2.028 0 1 DEAF CN1CCc2cn(C)nc2[C@@]1(C)c1ccc2c(c1)OC(F)(F)O2 963954506 KZULIICSDYMSRB-OAHLLOKOSA-N 321.327 2.493 0 1 DEAF CC(=O)O[C@@H]1CC(=O)C(C)=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]21C 13321052 UIOWPVNQQYCUNQ-ZQSJRPQKSA-N 306.358 2.185 0 1 DEAF biogenic CNC(=O)NCCCOc1cccc(CN2CCCCC2)c1 13725155 OLIBKVWDYLQJGN-UHFFFAOYSA-N 305.422 2.370 0 1 DEAF O=C(CCc1ccc2c(c1)OCO2)NC1=C(C(=O)O)CCCC1 169326193 UBLBLKOMUBYESK-UHFFFAOYSA-N 317.341 2.377 0 1 DEAF Cc1ccc2c(c1)[C@@H]1CC(=O)N(CC(C)C)C(=O)C1=C(N)O2 1857647756 WUPAHHREDKYBCR-LBPRGKRZSA-N 300.358 2.056 0 1 DEAF CNS(=O)(=O)c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1 1857653227 ASGPLFYUXPVXNJ-SJORKVTESA-N 316.426 2.240 0 1 DEAF O=C(NC[C@H]1CCN(C2CCCC2)C1)c1cnn2ccccc12 6739289 HUBNHBCSJUTQMJ-CQSZACIVSA-N 312.417 2.329 0 1 DEAF Cc1noc(C)c1Cn1cc(NC(=O)Cc2ccoc2)cn1 115732034 NRRGOGCYTRFYGQ-UHFFFAOYSA-N 300.318 2.310 0 1 DEAF COCCNC(=O)[C@@]1(C)CCCN(Cc2ccc(OC)cc2)C1 61904802 DXBMPYAHZSFZEC-SFHVURJKSA-N 320.433 2.060 0 3 DEAF C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@@H]1[C@H](C[C@]14CC[C@H](CO)C4)[C@@](O)(C3)C2 2356773446 ZRXAUMZXTUSIRH-PGRHFOHKSA-N 318.457 2.499 0 1 DEAF COc1ccc2ccn(S(=O)(=O)c3ccc(N)cc3)c2c1 36093358 DMQUSAAOCWRTQX-UHFFFAOYSA-N 302.355 2.469 0 1 DEAF in-vivo CO[C@@H]1OC[C@]2(O)[C@@H](OC(C)=O)[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@@]123 39005409 VFJHHENNFQFTOV-SRDCRUQXSA-N 324.417 2.114 0 1 DEAF endogenous,in-man CC(=O)N1CCCC[C@]12CCCN(c1ncnc3[nH]ccc13)C2 143926717 PMKVYIZNJIVTDW-QGZVFWFLSA-N 313.405 2.329 0 1 DEAF Cc1nc(CC(=O)c2cc(Oc3cccnc3)ccn2)nn1C 96178146 KNYJUXLOWYQQBZ-UHFFFAOYSA-N 309.329 2.131 0 1 DEAF CC(C)[C@H](NC(=O)C(=O)CCCCc1ccccc1)C(=O)O 653690001 QINQNDNOCJRDSN-HNNXBMFYSA-N 305.374 2.194 0 1 DEAF Nc1ncc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c(O)n1 587253296 GDSDEEVJVCUPRD-UHFFFAOYSA-N 311.223 2.206 0 1 DEAF Cc1cccc(C)c1NC(=O)Cc1ccc2c(O)nc(O)nc2n1 587554028 IPRTVHNIQXTAQS-UHFFFAOYSA-N 324.340 2.234 0 1 DEAF CCOC(=O)C(=O)n1nc(-c2cccc(F)c2)cc1OCC 587871007 WYJDISUXXBNBGN-UHFFFAOYSA-N 306.293 2.291 0 1 DEAF Cc1ncsc1CCc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587027706 GYMWRDRZEYKLNM-UHFFFAOYSA-N 323.399 2.360 0 1 DEAF O=S1(=O)CCC[C@]2(C1)c1ccc(F)cc1C[C@H]1CCCN12 963113544 UPWHBAGSULVCQP-ZBFHGGJFSA-N 309.406 2.250 0 1 DEAF CN(C)S(=O)(=O)Nc1cccc2c1CCC[C@@H]2c1c[nH]cn1 13580167 USEULFDUCIAUCZ-ZDUSSCGKSA-N 320.418 2.096 0 1 DEAF NCCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1 13683021 PGYCOFUREUQZPC-UHFFFAOYSA-N 324.359 2.326 0 1 DEAF COC1=C(C)C[C@@H]2C[C@H](O)C3=CCCN(C)CCC[C@]32C1=O 14583690 QVPREBHRCCEOMO-QIIPPGSGSA-N 305.418 2.289 0 1 DEAF biogenic CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)N(C)CCS2 6802477 LSTKGFRHUHINGO-CQSZACIVSA-N 319.474 2.443 0 1 DEAF CCc1cnc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1 27216436 UBUMDEGFOSGFNJ-UHFFFAOYSA-N 322.416 2.238 0 1 DEAF CC=C1CN[C@H]2C[C@]3(C(=O)Nc4ccccc43)[C@H]3C[C@H]1[C@H]2CO3 2356745801 YIOBXNAEUXWNQS-HWDGWCAKSA-N 310.397 2.220 0 1 DEAF C[C@H]1CN(c2c(F)cc3c(=O)ccn(C4CC4)c3c2F)CCN1 72122751 HFDPKCFELCMROV-JTQLQIEISA-N 319.355 2.413 0 1 DEAF CNC(=O)[C@H]1CN(C(=O)c2ccccc2F)CC12CCCC2 75876684 OCFCCWFARGMPST-CYBMUJFWSA-N 304.365 2.204 0 1 DEAF CCCCNC(=O)CN(C)C(=O)c1coc(-c2cccs2)n1 82094135 QLDDWNXHXZFHJT-UHFFFAOYSA-N 321.402 2.391 0 1 DEAF COc1cc([C@H]2Cc3cc(O)cc(O)c3C(=O)O2)ccc1O 198045513 OCYYJYJYJGIGDX-CYBMUJFWSA-N 302.282 2.266 0 1 DEAF C=C[C@]1(C)CCC2=C(C1)C(=O)C[C@H]1C(CO)=CC(=O)[C@@H](O)[C@]21C 142947943 NFZRXQHLYHVCAL-JEDBISTDSA-N 316.397 2.117 0 1 DEAF COc1ccc(OC)c(-c2nnc(N3CCC[C@@H](O)C3)s2)c1 299865149 NKHXPFTYDBSZSE-SNVBAGLBSA-N 321.402 2.183 0 1 DEAF Cn1nc(C(F)(F)F)cc1-c1nc2cccc(C(N)=O)c2[nH]1 587117569 KRDXGODPYDADJN-UHFFFAOYSA-N 309.251 2.081 0 1 DEAF CCCc1sc(N)nc1-c1nc2cc(C(=O)OC)ncc2[nH]1 587013105 HPLUHKYJSPMPLL-UHFFFAOYSA-N 317.374 2.403 0 1 DEAF CN(C)CCOc1ccc2nc(C3CC4(COC4)C3)[nH]c2c1 586915645 GJVSWAIKUGZDHN-UHFFFAOYSA-N 301.390 2.397 0 1 DEAF COc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(N)c1Cl 587368809 PEPSBXPORMVMNC-UHFFFAOYSA-N 318.720 2.347 0 1 DEAF COC(=O)C(=O)C[C@@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1 587400751 SSGWWPANVDGLPK-QGZVFWFLSA-N 319.357 2.069 0 1 DEAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(F)cc(F)c3[nH]2)c1 587259608 FUZJHGHKXVRKTM-LBPRGKRZSA-N 316.311 2.183 0 1 DEAF N=c1[nH]c2nc([C@H]3Cc4cc(F)ccc4O3)nc-2c(Cl)[nH]1 587174653 QSWRVQHZNLTZMC-MRVPVSSYSA-N 305.700 2.186 0 1 DEAF C[C@H]1C[C@@]2(CN1Cc1ccccc1)c1c(cnn1C)CCN2C 963954224 ILMCOYHWJHCSBR-HNAYVOBHSA-N 310.445 2.398 0 1 DEAF O=C(NCCc1ccccc1)C(=O)c1c(O)[nH]c2ccccc12 17777678 HSMXGCZVMSTHLO-UHFFFAOYSA-N 308.337 2.415 0 1 DEAF NCCn1cc(S(=O)(=O)c2ccccc2)c2ccccc21 19723714 AIHYRVVMMSIZRM-UHFFFAOYSA-N 300.383 2.433 0 1 DEAF in-vivo NS(=O)(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1 13491336 WZSIBAGLYYCLKI-UHFFFAOYSA-N 317.322 2.042 0 1 DEAF O=c1[nH]c2cc(Cl)ccc2c(O)c(-c2ccccn2)c1=O 6380 PQMLATDGRJVRRA-UHFFFAOYSA-N 300.701 2.309 0 1 DEAF CC(C)(O)[C@H](O)COCc1c2ccoc2cc2oc(=O)ccc12 59586437 PTFCRACBEKVHDG-OAHLLOKOSA-N 318.325 2.188 0 1 DEAF biogenic,in-vitro CC(=O)O[C@@H]1CC=C2CC(=O)[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@]21C 2356383930 FIJRDFAJYORCOE-MXMSQLQOSA-N 306.358 2.185 0 1 DEAF COc1ccccc1CNC(=O)c1ccc2c(N)nccc2n1 29248186 VQNPMMULGWSEGO-UHFFFAOYSA-N 308.341 2.151 0 1 DEAF CNC1(CNC(=O)c2cc(Cl)c(N)cc2OC)CCCC1 27086537 WZYBXWXOBIOGBH-UHFFFAOYSA-N 311.813 2.193 0 1 DEAF CCOc1ccc(-c2cc(C(=O)NCCOC)[nH]n2)c(C)c1 61907113 FNJYGXMLMONALM-UHFFFAOYSA-N 303.362 2.160 0 3 DEAF O=C1Cc2cnc(Nc3ccc(O)cc3)nc2-c2ncccc2N1 45354956 FZJNFTXYFQWNGH-UHFFFAOYSA-N 319.324 2.482 0 1 DEAF CCOC(=O)COc1cc(C)c2cc(OC(C)=O)ccc2n1 49803580 OYEVFEASLVZDCO-UHFFFAOYSA-N 303.314 2.410 0 1 DEAF C[C@](N)(CO)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1 40891715 PWEUJBIPJZEZON-INIZCTEOSA-N 304.321 2.266 0 1 DEAF O=[n+]1[nH]c2c(Cl)cnn2c2cc(Br)ccc21 377797799 NZAMRNBSRCLMNG-UHFFFAOYSA-N 300.523 2.146 0 1 DEAF CC1=NN(C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2N)C(=O)C1 653730471 ICGJETDOFKKRRW-UHFFFAOYSA-N 317.736 2.061 0 1 DEAF O=C1COc2cc3[nH]c([C@H]4C[C@H](O)c5ccccc54)nc3cc2N1 586901816 IKSWXDXTOPOGCH-NHYWBVRUSA-N 321.336 2.463 0 1 DEAF COc1cncc(N)c1-c1nc2c(C(=O)O)cc(F)cc2[nH]1 587252281 BQNUYCFPVREMGJ-UHFFFAOYSA-N 302.265 2.053 0 1 DEAF Nc1cc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2cc1N 587171524 NXSTVNPMLGJYHZ-UHFFFAOYSA-N 314.320 2.324 0 1 DEAF COc1cc(C)nc(-n2ncc3ccc(Cl)cc3c2=O)n1 587653563 YNOCUTNRKXRSQN-UHFFFAOYSA-N 302.721 2.146 0 1 DEAF COC(=O)c1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587393609 JIKZJQCZWAMVGQ-HNNXBMFYSA-N 312.325 2.465 0 1 DEAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cccc(C)c2[nH]1 586946105 RDZKQKUQQHGUJR-UHFFFAOYSA-N 319.386 2.489 0 1 DEAF CCOC(=O)C1=C(C(F)(F)F)NC(=O)N[C@@H]1c1ccco1 103243180 NRGVCOUIJWGNIY-MRVPVSSYSA-N 304.224 2.013 0 1 DEAF O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(O)c2ncccc12 101027904 YCOJBJWTQPSPNW-FCIDVOKBSA-N 306.321 2.252 0 1 DEAF C[C@@H]1CN=C(/C=C(\O)c2ccc(Br)cc2)C(=O)N1 101764412 NROHOUZEFIIDQP-VNUQYUTRSA-N 309.163 2.307 0 1 DEAF CN(C)CCCOc1ccc2ncn(CCCN(C)C)c2c1 28637617 OWNPZRVTGXEFIV-UHFFFAOYSA-N 304.438 2.319 0 1 DEAF COc1ccc([C@H]2c3ccccc3O[C@@H]3NC(=O)NC(=N)[C@@H]32)cc1 64448201 DJGVYKDMNFHZCZ-ZOBUZTSGSA-N 323.352 2.452 0 1 DEAF C[C@]1(C(=O)NC2CCCCC2)CCC(=O)N1CC(F)(F)F 199398030 GNTNCAXXYYBCLC-CYBMUJFWSA-N 306.328 2.379 0 3 DEAF O=C(O)[C@H]1CC2(CCN(c3nccc4ccccc34)CC2)CN1 82097544 PQXSSMDUXVDIBE-OAHLLOKOSA-N 311.385 2.268 0 1 DEAF CCCn1c(=O)c(NCCC(C)C)c2n(c1=O)C[C@H](CC)N2 82207794 GWKWMPOMRUMVTP-LBPRGKRZSA-N 308.426 2.082 0 1 DEAF O=C1C[C@@]2(CCN(C(=O)c3ccccn3)C2)Nc2ccccc2N1 299850186 BCHSMSBLOVNPEP-GOSISDBHSA-N 322.368 2.121 0 1 DEAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)C(C)C)[nH]c2c1 587259698 ZGIMCWJITVJAEG-AWEZNQCLSA-N 324.450 2.249 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@@H]1CNC=O)O2 587385105 BNLKBFBOIGCSBC-PXAZEXFGSA-N 302.374 2.217 0 1 DEAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cnn3ccccc13)NCC2 962928674 SKLLYKDWFXUIQO-GOSISDBHSA-N 320.396 2.271 0 1 DEAF Cc1n[nH]cc1[C@]1(C)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963237414 YEUWVPOOBOAISA-AEFFLSMTSA-N 322.368 2.129 0 1 DEAF Cc1ccc([C@@]2(CO)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963014900 AXNOQFZVXKCIBM-VBKZILBWSA-N 322.408 2.284 0 1 DEAF COC(=O)/C=C/c1cc(F)ccc1S(=O)(=O)NC(C)(C)C 12478527 AVVXLGILWNMPSA-VMPITWQZSA-N 315.366 2.089 0 3 DEAF O=C(O)CC[C@H](C[P@@](=O)(O)Cc1ccccc1)C(=O)O 13470246 NNCRKIKXRSDRFI-LLVKDONJSA-N 300.247 2.023 0 1 DEAF CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)CN 169356450 MLQFOQMDDVMMNK-LESCRADOSA-N 302.418 2.182 0 1 DEAF Nc1ccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc2c1 3816769 FQZDFNFMGCSDLG-ZDUSSCGKSA-N 301.415 2.308 0 1 DEAF CCC1(CC)OC(NC23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)=NC1=O 101139325 QVDODAJUSLKUNG-RBAVJSINSA-N 306.406 2.131 0 1 DEAF C[C@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(O)cc1 100081622 RMWUQCYBKQXWFK-JTQLQIEISA-N 309.325 2.300 0 1 DEAF CC(=O)Nc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2 34640026 WKYYFGMWPBWQAS-UHFFFAOYSA-N 314.736 2.104 0 1 DEAF CO[C@@H]1C=CC2=CC(=O)N3C=Cc4cc5c(cc4[C@@]23C1)OCO5 13411662 NZMLLYZLUYBOGO-FZKQIMNGSA-N 309.321 2.338 0 1 DEAF biogenic CCOC(=O)C(=O)Nc1nc(-c2ccc(O)c(C)c2)cs1 40631718 DBJKPQSAPSBYGP-UHFFFAOYSA-N 306.343 2.326 0 1 DEAF CCCn1c(=O)c(NCC(CC)CC)c2n(c1=O)[C@H](C)CN2 82212044 SANPLRVEOCAUHQ-LLVKDONJSA-N 308.426 2.255 0 1 DEAF C=C[C@]12C=CCN3CC[C@]4(c5c(O)cccc5NC(=O)[C@H]4C1)[C@@H]32 14588286 RWTCMSKUTIPTOD-JNPHEJMOSA-N 308.381 2.419 0 1 DEAF biogenic CCCc1nc(C)c2c(NC(N)=O)nc3ccc(OC)nc3n12 49110571 GHZGUESTFIHLEW-UHFFFAOYSA-N 314.349 2.038 0 1 DEAF COc1cc(OC)c2c(=O)n(-c3cccc(C(N)=O)c3)ccc2c1 96938020 YFQGEIITTOFTNC-UHFFFAOYSA-N 324.336 2.107 0 1 DEAF Cn1cccc1C(=O)N1C[C@H]2CN(Cc3cccs3)C[C@@H]2C1 299842199 LKQLTEWFTNOOEZ-ZIAGYGMSSA-N 315.442 2.291 0 1 DEAF O=C(O)Cc1ccc(Cc2nc3ccc(CCO)cc3[nH]2)cc1 587962725 WQVXOHVINOHSPR-UHFFFAOYSA-N 310.353 2.316 0 1 DEAF COc1cccc(Cc2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587930510 HCRSPJVYDUASLN-UHFFFAOYSA-N 306.329 2.138 0 1 DEAF COc1cc(-c2cc(=O)n3ccccc3n2)cc(OC)c1OC 1772645566 QTLXLEUDLPKISQ-UHFFFAOYSA-N 312.325 2.387 0 1 DEAF C[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3 13657650 ZEDBRFXWMRHMAA-NSHDSACASA-N 323.352 2.029 0 3 DEAF COc1cc2c(c(OC)c1)-c1cc(=O)c(C(=O)O)cn1[C@H](C)C2 1857771837 FLXYYYFPLBTXPP-SECBINFHSA-N 315.325 2.348 0 1 DEAF O=C(O)c1nc(-c2ccc(Br)cc2)nc(O)c1O 9691988 OXJQOWNZHOBYLN-UHFFFAOYSA-N 311.091 2.016 0 1 DEAF O=c1[nH]c2ccccc2c(=O)n1CCCCCCn1ccnc1 26378779 PJSKYCIPBKCHBI-UHFFFAOYSA-N 312.373 2.147 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCCCN(C)C1 27707367 LRZUMILAVLQNEL-SNVBAGLBSA-N 311.813 2.145 0 1 DEAF CC1=Cc2ccc3c(c2CN1CC(=O)O)O[C@@H](C(C)(C)O)C3 2356824536 GVTAJNMCOLVEHV-CQSZACIVSA-N 303.358 2.022 0 1 DEAF CNC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 34411474 ZSTLNSLXYNDRIC-UHFFFAOYSA-N 314.366 2.238 0 1 DEAF Cc1nc(-c2ccc(F)cc2)n(CCN2CCNCC2)c1C 1911582120 GNVWHNPRPAITBR-UHFFFAOYSA-N 302.397 2.211 0 1 DEAF CCN(CC)CN1C(=O)C(=O)c2c(Br)cccc21 45347628 XMPDCAFKVBOQEW-UHFFFAOYSA-N 311.179 2.278 0 1 DEAF COc1ccc([C@H]2c3ccc(O)cc3O[C@H]3N=CNC(=O)[C@@H]23)cc1 195388800 FTYGHHOIUQWKAV-LZLYRXPVSA-N 324.336 2.026 0 1 DEAF O=C(NCc1ccc(F)cc1Cl)[C@@H]1CC(=O)N(C2CC2)C1 95565045 SLDGLTYRAJJVSE-SNVBAGLBSA-N 310.756 2.106 0 1 DEAF Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ncc23)n1 95556086 YCLSLKKTHSFLGB-UHFFFAOYSA-N 318.344 2.444 0 1 DEAF COCCNC(=O)c1[nH]cc(C(=O)O[C@@H]2C[C@H]3CC[C@H]2C3)c1C 253654734 CWXZLJAAOACKQS-SGMGOOAPSA-N 320.389 2.045 0 1 DEAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1 587960741 BBTFMDGCSQPPKQ-ZJUUUORDSA-N 306.387 2.124 0 1 DEAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccnc(N)c2[nH]1 586962779 HNWGGBPVIGWFSM-SECBINFHSA-N 316.390 2.588 0 1 DEAF CCS(=O)(=O)c1ccccc1-c1nc2ccnc(OC)c2[nH]1 586922446 MYYXEZHEEGDPGJ-UHFFFAOYSA-N 317.370 2.427 0 1 DEAF COC(=O)c1cc2nc(Cc3cc(N)ccc3F)[nH]c2cn1 587141875 FGQPWUAHEFSNTP-UHFFFAOYSA-N 300.293 2.057 0 1 DEAF Cc1no[nH]c1=NC(=O)COc1cccc(Cl)c1Cl 1857639561 ARQYYYCCBKGNRP-UHFFFAOYSA-N 302.117 2.124 0 1 DEAF CCCc1noc(-c2ncn3c2CN(C)C(=O)c2ccccc2-3)n1 26381728 NGHQWHCFYNKUCJ-UHFFFAOYSA-N 323.356 2.460 0 1 DEAF COc1cc(/C=C/[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@H]23)ccc1O 29124849 DBEVYAHHUXBPPJ-DFFKLOHHSA-N 322.357 2.305 0 1 DEAF CN1C(=N)N/C(=C\c2c[nH]c3cc(Br)ccc23)C1=O 34300327 AKOYYWJWILIASW-WCIBSUBMSA-N 319.162 2.268 0 1 DEAF CC(C)=CCN1CCN(Cc2cc(C(C)C)[nH]n2)C[C@H]1CCO 38149278 MUOIARMFNHSXQI-QGZVFWFLSA-N 320.481 2.368 0 3 DEAF CC(=O)c1nc(NC(=O)[C@@H](C)N)sc1-c1cccc(O)c1 1911577137 GDTJBYZKZGXLNU-SSDOTTSWSA-N 305.359 2.004 0 1 DEAF Nc1ccccc1-c1nnc(C(=O)NC2Cc3ccccc3C2)o1 42920309 HBIOAXZYDGYQPR-UHFFFAOYSA-N 320.352 2.216 0 1 DEAF CCCNC(=S)NCC[C@@H](O)c1cc(Cl)ccc1N 653853904 FLBREAQKZAHIJS-GFCCVEGCSA-N 301.843 2.220 0 1 DEAF CCc1cc(O)nc(SCc2nc3cnc(Cl)[nH]c-3n2)n1 586966312 FBAFLNULJNDJAR-UHFFFAOYSA-N 322.781 2.308 0 1 DEAF CCn1cc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)c(C)n1 962925443 MVSUDXJVJULECU-QGZVFWFLSA-N 312.417 2.148 0 1 DEAF O=C(NCCc1ccccc1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1[C@@H]1C[C@H]21 13116358 FXAYKETVPJKOOZ-QROFKTNTSA-N 311.381 2.114 0 1 DEAF CCOC(=O)c1c(OC)c(-c2ccc(OC)cc2)c[nH]c1=O 169322550 VFUWPRHVUGRLOO-UHFFFAOYSA-N 303.314 2.236 0 1 DEAF Cc1ccc(C(C)C)cc1OC(=O)CCCC(=O)NCC(=O)O 1857550896 IBEGBVGLNISFMB-UHFFFAOYSA-N 321.373 2.395 0 1 DEAF Fc1cccc(N2CCN(Cc3cc4ccccn4n3)CC2)n1 29134170 CECDNRUCUZFOLS-UHFFFAOYSA-N 311.364 2.191 0 1 DEAF O=C(N[C@@H](Cc1ccc(Cl)nc1)C(=O)O)c1ccccc1 59973975 WKMSMRSETGOHKF-LBPRGKRZSA-N 304.733 2.161 0 1 DEAF Nc1ccc(Nc2ncccc2-c2ncnc3[nH]cnc23)cn1 113151132 DSZXUORBTVWMLF-UHFFFAOYSA-N 304.317 2.136 0 1 DEAF Nc1ccc2nc3n(c(=O)c2c1)C[C@H]1Cc2ccccc2N[C@@H]31 28395491 IHNPFDRJOWWROJ-BDJLRTHQSA-N 304.353 2.318 0 1 DEAF CN1CCC=C([C@H]2SCC(=O)N2c2ccc(C(=O)O)cc2)C1 45286642 DSIUEBOOSISOCX-OAHLLOKOSA-N 318.398 2.053 0 1 DEAF CCCCC[C@H](O)CN1CCN(C[C@@H](O)CCCCC)CC1 87613283 JUYYPTTYXLFBNI-ROUUACIJSA-N 314.514 2.486 0 1 DEAF Nc1scc2c(C(=O)O)nn(-c3cccc(Cl)c3)c(=O)c12 84713764 QBKANQDPPAXSMZ-UHFFFAOYSA-N 321.745 2.381 0 1 DEAF Cc1ccc2[nH]c(=O)n(S(=O)(=O)c3c(F)cccc3F)c2c1 40379151 CSPXOYROBWBURM-UHFFFAOYSA-N 324.308 2.153 0 1 DEAF COCCNC(=O)c1[nH]c(C(F)(F)F)nc1-c1ccccc1 199391085 GQLSERZGOULKKT-UHFFFAOYSA-N 313.279 2.472 0 3 DEAF Cc1cc(OC(=O)OCCCO[N+](=O)[O-])n(-c2ccccc2)n1 95557368 GBUHJMAYYTZRLH-UHFFFAOYSA-N 321.289 2.295 0 1 DEAF Cc1c(CNC(=O)[C@@H]2CCC(=O)N2C)cccc1C(F)(F)F 95552377 AIRKCBQCMKXTFG-LBPRGKRZSA-N 314.307 2.251 0 1 DEAF O=[n+]1[nH]n(-c2ccccc2)c(Br)c1Br 377841288 CHGQPRQVVAXMLX-UHFFFAOYSA-N 319.964 2.245 0 1 DEAF CN1C(=O)C(=O)c2c1ccc1c2[C@H](CC(=O)O)Nc2ccccc2-1 299859988 ISPLVTADNADZEL-LBPRGKRZSA-N 322.320 2.454 0 1 DEAF CS(=O)(=O)c1ccc(N2CCN=C2c2ccc(F)cc2)cc1 299832180 SINJGGXCVOUQGL-UHFFFAOYSA-N 318.373 2.496 0 1 DEAF O=C1CSC[C@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)N1 587042107 AEBHMRVSJCIJTI-GSVOUGTGSA-N 305.256 2.023 0 1 DEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(C)cc(Br)c2[nH]1 587234436 GBKUXRJFAIDWBS-YUMQZZPRSA-N 308.179 2.483 0 1 DEAF CS(=O)(=O)Nc1cc2c(cc1Cc1ccccc1)OCO2 22968 YGWCXABTEYFZOD-UHFFFAOYSA-N 305.355 2.378 0 1 DEAF Cc1cc(C)nc(N2CCC[C@@H](C(=O)NC3CCCC3)C2)n1 4355933 VGJFCXCNPKHFHX-CQSZACIVSA-N 302.422 2.369 0 3 DEAF CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)c3ccccc3)C[C@H]1N2C 2356460640 DLIFIQGFJYIOIZ-KLHDSHLOSA-N 303.358 2.010 0 1 DEAF O=P(O)(O)Cc1ccc2ccc(CP(=O)(O)O)cc2c1 27103234 SCIVAOSYFFUEPG-UHFFFAOYSA-N 316.186 2.195 0 1 DEAF NS(=O)(=O)Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1 28009553 ULCBGUSHPXTWNX-UHFFFAOYSA-N 317.322 2.042 0 1 DEAF CC[C@H](C)[C@H](N)C(=O)N1CCCN1C(=O)OCc1ccccc1 28134738 WVGMVNNUIOKATB-ZFWWWQNUSA-N 319.405 2.146 0 1 DEAF CCCN(CCC)CN1C(=S)SC2=NC(=O)CCCN21 20662385 JPIRGYWOQPXLHN-UHFFFAOYSA-N 314.480 2.293 0 1 DEAF Cc1cc(=O)c2c(O)cc3c(c2o1)[C@@H]1CCN(C)C(=O)C1=CO3 14692654 WAJPWHKSLWQRSM-SECBINFHSA-N 313.309 2.029 0 1 DEAF biogenic CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2nc(C)cc2C)n1 45484858 TWPKWYDANODGCY-UHFFFAOYSA-N 324.344 2.005 0 1 DEAF Cc1cc(S(=O)(=O)Cc2cc(O)n[nH]2)c(C)cc1Cl 95552597 ZUZQIHXAXMBAGG-UHFFFAOYSA-N 300.767 2.359 0 1 DEAF CCOC(=O)[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)OC 95553330 OKGYUYKOENCFFA-CQSZACIVSA-N 302.330 2.397 0 1 DEAF CN1CCC(C(=O)n2ncc3ccc(Cl)cc3c2=O)CC1 587654865 PARMQVNOTGHZRQ-UHFFFAOYSA-N 305.765 2.032 0 1 DEAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3ncncc3[nH]2)cc1 586950785 MBVMADVFDWIUGK-UHFFFAOYSA-N 317.374 2.170 0 1 DEAF CCOC(=O)c1[nH]c2c(C(=O)O)cccc2c1C(=O)C(F)F 587637184 DFSBLQVYVAIDGX-UHFFFAOYSA-N 311.240 2.491 0 1 DEAF N[C@H](Cc1nc2c(O)nc(S)nc2[nH]1)c1ccccc1Cl 587058954 JWKXDNKBVLQOGE-MRVPVSSYSA-N 321.793 2.243 0 1 DEAF O=C1NC(Nc2cccc(C(=O)O)c2)=N/C1=C\c1ccccc1 5139408 PEHICKMGCSKJEE-ZROIWOOFSA-N 307.309 2.324 0 1 DEAF CC(C)C[C@H]1C[C@@H](Nc2cnn(C)c(=O)c2Cl)CN(C)C1 1772645113 PYCNZAAZGQDRJG-NWDGAFQWSA-N 312.845 2.212 0 1 DEAF COc1ccc2c(c1NS(C)(=O)=O)CCC[C@@H]2c1c[nH]cn1 13580188 QGXJILYAOYCYBQ-NSHDSACASA-N 321.402 2.258 0 1 DEAF CCO[C@@H]1OC(C(N)=O)=C[C@H](C2CCCCC2)[C@H]1CCCO 13656549 BDHKBJOWVLQPMI-CKEIUWERSA-N 311.422 2.334 0 3 DEAF C(=C/n1ncc2c(N3CCOCC3)ncnc21)\c1ccccc1 13682855 FULHZCRUXIRNKG-VOTSOKGWSA-N 307.357 2.291 0 1 DEAF COc1cc([C@H]2COc3cc(O)ccc3C2=O)c(O)cc1O 14758870 KPWKGYKPSLJFDC-LLVKDONJSA-N 302.282 2.171 0 1 DEAF biogenic,in-vitro CC1=C[C@@]2(C)O[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3[C@H]2N=C1 169342767 NULHMWKTFNYPIV-IEANWFNMSA-N 324.380 2.289 0 1 DEAF C[C@H](O)[C@@H](CSc1ccccc1)n1cnc2c(N)ncnc21 1857754384 WXANGWYUXSCMOY-CMPLNLGQSA-N 315.402 2.123 0 1 DEAF COc1cc2c(cc1OC)C(=O)[C@H](O)[C@H](c1ccc(O)cc1)O2 2356474052 ALPUHUMCWYKATQ-IRXDYDNUSA-N 316.309 2.087 0 1 DEAF CCn1nc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc21 101211640 XZAWPTLVNASRAG-KBPBESRZSA-N 312.417 2.411 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)Cc1cccs1 27727363 UITLUWLCOBUHCC-SECBINFHSA-N 315.416 2.077 0 1 DEAF COc1ccc2c3c1O[C@@H]1[C@H](OC)CC=C4[C@@H](C2)N(C)CC[C@]431 504333698 PIILEVDVSADGMN-LRHNDGHRSA-N 313.397 2.299 0 1 DEAF biogenic CN1CCN(c2nc(N)nc3c2oc2cccc(Cl)c23)CC1 73404100 ZHZPXZJSDCXONJ-UHFFFAOYSA-N 317.780 2.363 0 1 DEAF C=C1C(=O)O[C@@H]2C[C@H](C)C(C(=O)C[C@@H](C)OC(C)=O)=CC[C@H]12 15118915 IIIVMAIJSDOODP-KBNRHUEMSA-N 306.358 2.351 0 1 DEAF biogenic CC(=O)N(C(C)=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 71329074 MAQTVPBJFTZXFS-UHFFFAOYSA-N 321.336 2.285 0 1 DEAF O=C(NCCO)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1 40424128 CFHAQEKGBFAWHP-UHFFFAOYSA-N 318.135 2.245 0 1 DEAF Nc1nc(N2CCCNCC2)c2c(n1)C1(CCCC1)CCC2 49050865 ISIGRZUYANUPKO-UHFFFAOYSA-N 301.438 2.007 0 1 DEAF Cc1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)no1 147706111 KEZBZQRURZGVHI-UHFFFAOYSA-N 324.340 2.324 0 1 DEAF CC(=O)NC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587753612 HQSGFZJKBYHXEJ-HQJQHLMTSA-N 315.186 2.300 0 1 DEAF N[C@@]1(c2nc3ccc(F)c(Br)c3[nH]2)CCOC1 587248458 QHAAEXPUZMHJCJ-NSHDSACASA-N 300.131 2.039 0 1 DEAF N[C@@]1(c2nc3nc(Cl)c[nH]c-3n2)C[C@@H]1c1ccccc1F 587156465 NSLPCUIXZYYQRK-CLAHSXSESA-N 303.728 2.439 0 1 DEAF CCCCOC(=O)C[C@@]1(C)NCCc2c(C(=O)O)cccc21 963120323 GLKBUULOYHIQIW-QGZVFWFLSA-N 305.374 2.479 0 1 DEAF C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)[C@H](N)Cc1ccccc1 12466318 PCLQLSXWUMPBCA-BMGDILEWSA-N 312.413 2.137 0 3 DEAF COc1ccc2c(c1)C[C@@H](n1c(CCN)c[nH]c1=S)CO2 13681172 RUDRRZIQZRQSRL-GFCCVEGCSA-N 305.403 2.232 0 1 DEAF CCC(=O)N1c2ccc(S(=O)(=O)N[C@@H](C)CC)cc2C[C@H]1C 428918 ZFBGPLMNZWFBHF-NWDGAFQWSA-N 324.446 2.451 0 1 DEAF COC(=O)[C@H]1C(=O)c2c([nH]c3c2C(=O)c2ccccc2-3)C[C@H]1C 6488671 UPIALNJHXLIBKU-PRHODGIISA-N 309.321 2.390 0 1 DEAF COc1nc(C)sc1C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 103247147 RMXGPFJITJCYDV-YJRXBFDESA-N 322.430 2.130 0 1 DEAF CCc1cc(F)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O 27745991 DGJNFKWZDIHOFF-LBPRGKRZSA-N 324.396 2.316 0 1 DEAF Cc1cc(O)c2c(c1)[C@H](O)[C@@H]1OC(=O)[C@]3(C)CC[C@@H]4C[C@@]24[C@H]13 2356537535 VZCXUHPOIGXDPZ-UOFWUAIBSA-N 300.354 2.347 0 1 DEAF CSc1ccccc1NC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 28863990 LRXFHCVDACKJOM-JULQROHOSA-N 307.371 2.225 0 1 DEAF COc1ccc(/C=C/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1 72170857 QYKBQVICAKIHCQ-MHSBMHLCSA-N 319.338 2.372 0 1 DEAF CN1CCN(c2nc(N)nc3cc(-c4ccco4)ccc23)CC1 73223164 ICIGFIHEQAKGAX-UHFFFAOYSA-N 309.373 2.224 0 1 DEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H](CO)C2)co1 82069373 UFWNQXYVZNDQLZ-CYBMUJFWSA-N 300.358 2.495 0 1 DEAF CN(C)CCOc1cc(N2CCCN(C)CC2)cc(F)c1F 474609666 SFDFERGJTLIYSL-UHFFFAOYSA-N 313.392 2.047 0 1 DEAF CCOC(=O)/C=C1/C(=O)Nc2ccc(OC(F)(F)F)cc21 653876602 FRLFZMBIKYINQZ-RMKNXTFCSA-N 301.220 2.484 0 1 DEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C=COCC2=O 587618208 SIQBYLWXUMMQDK-MAUKXSAKSA-N 324.288 2.206 0 1 DEAF CC[C@@]1(C2CCOCC2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962905285 ZPCSCGBHSAPUNR-RDJZCZTQSA-N 307.365 2.457 0 1 DEAF C[C@H](Cn1cnc(-c2cc(C(=O)O)ccn2)c1)N1CCCC1 225949669 AXQRVZDNIHSEAN-GFCCVEGCSA-N 300.362 2.128 0 1 DEAF COCCCCn1c(=O)cc(Nc2ccc(C)c(C)c2)[nH]c1=O 13522334 LVWGHNGTGZAWIJ-UHFFFAOYSA-N 317.389 2.324 0 1 DEAF CC[C@H](C)c1nc2nc(N3CCC[C@@H](CO)C3)ccc2nc1O 233544 NOOUSUVLSOJUIE-NWDGAFQWSA-N 316.405 2.453 0 1 DEAF Cc1ccc(S(=O)(=O)C2(C(=O)Nc3cccnc3)CC2)cc1 427110 GNWISSSDOMMNEC-UHFFFAOYSA-N 316.382 2.335 0 3 DEAF aggregator COCCCNC(=O)c1c(-c2ccc(OC)cc2)noc1C 2480471 KSQXTCURPPQRGN-UHFFFAOYSA-N 304.346 2.425 0 1 DEAF CC(C)Nc1nc(N2CCN(C)CC2)nc(Cl)c1Cl 28771295 DLVCITZHYFFAOX-UHFFFAOYSA-N 304.225 2.356 0 1 DEAF COC(=O)[C@H]1[C@@H](c2ccc(NC(C)=O)cc2)C[C@H]2CC[C@H]1N2C 100645132 VZDGLCMFFRBUGI-VQHPVUNQSA-N 316.401 2.384 0 1 DEAF Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccco3)c2n1 29047750 WTMAGSBNGPVFQV-UHFFFAOYSA-N 324.300 2.019 0 1 DEAF CC[C@H]1NC(=O)c2cccnc2-n2c1nc1ccc(F)cc1c2=O 61921399 JLPJAYRHRLGONE-GFCCVEGCSA-N 324.315 2.114 0 3 DEAF CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 85629259 WLUFLZKWKCYFBT-DZGCQCFKSA-N 310.390 2.205 0 1 DEAF biogenic,in-vitro O=C1Cc2cnc(Nc3cccc(O)c3)nc2-c2ncccc2N1 45384829 DKMQQYBCJVFNRW-UHFFFAOYSA-N 319.324 2.482 0 1 DEAF CC(=O)O[C@@H]1C[C@@H]2[C@@H](O)[C@@H](C)C[C@@]34[C@@H]1CCCN3CCC[C@H]24 85505995 DQWOXVBLNUYKHM-IPFBIDBBSA-N 307.434 2.200 0 1 DEAF biogenic,in-vitro CCOc1ccccc1[C@H](C(=O)O)N(C)Cc1nnc(C)o1 95361078 ARBJMXAUTJVIPO-CQSZACIVSA-N 305.334 2.034 0 1 DEAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2c(O)ncnc2[nH]1 587233543 QRHBGOFJQQHCCN-DTWKUNHWSA-N 319.365 2.219 0 1 DEAF Cn1nc(C(F)(F)F)cc1-c1nc2ccc(C(=N)N)cc2[nH]1 587117076 GIVFWWMFJWNOKS-UHFFFAOYSA-N 308.267 2.266 0 1 DEAF COC(=O)c1ccc2nc(-c3ccc(OC)nc3Cl)[nH]c2n1 587083647 DRNZNEHDXYDYEW-UHFFFAOYSA-N 318.720 2.469 0 1 DEAF COc1cc2nc(CNC(=O)c3cscn3)[nH]c2cc1C 587028256 NYPWGWSMLGCKEJ-UHFFFAOYSA-N 302.359 2.266 0 1 DEAF O=C1CSC[C@@H](c2nc3cc(Cl)nc(Cl)c3[nH]2)N1 587043295 KETWQASVPWLBHW-YFKPBYRVSA-N 303.174 2.169 0 1 DEAF CCC(=O)C[C@@]1(C2CC2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963508712 LWFOAXBIAHBHCE-YJBOKZPZSA-N 317.385 2.274 0 1 DEAF CO[C@H]1[C@H](c2ccccc2)[C@H](c2ccccc2)[C@H](O)C(=O)N1C 13485381 HGOXSQCBJLZRJO-ZMMAXQRCSA-N 311.381 2.359 0 1 DEAF in-man C/C=C(\C)[C@@H](O)[C@H](C)/C=C\[C@@H](O)[C@@H](C)c1cc(O)cc(=O)o1 14413384 FDSYJSBLPXPUKP-GRDUUKGOSA-N 308.374 2.329 0 1 DEAF endogenous,in-man CO[C@@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@@]2(O)CCC[C@H](C)[C@@]12C 6037592 YXGXDLSSHQUMKC-ROBJAKRVSA-N 310.390 2.179 0 1 DEAF biogenic,in-vitro COc1ccc([C@@H]2c3ccc(O)cc3O[C@@H]3N=CNC(=O)[C@@H]32)cc1 64448473 FTYGHHOIUQWKAV-RYRKJORJSA-N 324.336 2.026 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@@H](C)[C@@H]4[C@H](C2)N(C)CC[C@@]341 195027532 XENDXLLQEKTAFL-YPGXZMCNSA-N 313.397 2.179 0 1 DEAF Cn1nc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c(F)c1O 587155907 OGMJWAZUPWLITQ-UHFFFAOYSA-N 312.207 2.130 0 1 DEAF C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc2c[nH]nc2c1)C(C)(C)C 13806354 HAEJUBYUXXKKLJ-BARMFCDJSA-N 312.373 2.417 0 1 DEAF CCC[C@H](O)CN1CCC(=O)N(CCOC)Cc2ccccc21 205143365 CWZZVQGZQIVREW-INIZCTEOSA-N 320.433 2.033 0 1 DEAF CC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2s1 13491341 YDQXXKOBMIZHBT-UHFFFAOYSA-N 313.400 2.141 0 1 DEAF CCn1c(SCC(=O)NCc2ccco2)nnc1C(C)C 410624 GUJSRJLSQZXZCC-UHFFFAOYSA-N 308.407 2.423 0 3 DEAF CC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1 1325552 BDGWAUXKWFMUSO-UHFFFAOYSA-N 311.370 2.405 0 3 DEAF NC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1 3362422 ZXLKYKOCWGAACI-SNVBAGLBSA-N 302.161 2.475 0 3 DEAF CCN1CCC[C@H]1CNC(=O)C1=C(C)C(=O)OC12CCCCC2 6772389 JDMFUIUZKTVHJY-AWEZNQCLSA-N 320.433 2.163 0 1 DEAF CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccccn1 103253081 ZYJVKFOXQNKYES-CQSZACIVSA-N 312.325 2.045 0 1 DEAF O=C(O)[C@@H]1SCCN1C(=O)c1cccc(C(F)(F)F)c1 103322510 NBSWLFAFZWYHJI-JTQLQIEISA-N 305.277 2.305 0 1 DEAF CCOC(=O)[C@]1(C)CCN1C(=O)c1cc(C)n(C(C)(C)C)n1 61902967 DYLYLHIEZIPTLN-INIZCTEOSA-N 307.394 2.114 0 3 DEAF CC(=O)[C@@H]1c2cc3cccc(O)c3c(O)c2C(=O)C[C@@]1(C)O 2356803336 WZKCOQYCFAOTFO-NVXWUHKLSA-N 300.310 2.261 0 1 DEAF C[C@H](CNC(=O)C1CCCCC1)NC[C@H](O)c1ccccc1 40504207 RJGRPIIWNDPGPK-PBHICJAKSA-N 304.434 2.395 0 1 DEAF Cc1cc2ncc(CN3CCN(c4ccccc4)CC3)n2cn1 43060179 VKIGKEOVJIOQKI-UHFFFAOYSA-N 307.401 2.360 0 1 DEAF O=C(C1CCCCC1)N1[C@@H]2CNc3ccccc3[C@@H]2[C@@H]1CO 95894660 DDEWGOFSYXTMLX-IKGGRYGDSA-N 300.402 2.348 0 1 DEAF CCN(CC)CC(=O)NCc1cc(-c2ccc(O)cc2)no1 95554762 RVBJSLNDNZBTTJ-UHFFFAOYSA-N 303.362 2.005 0 1 DEAF CC1=C(c2ccc3nc([C@](C)(O)C(C)C)[nH]c3c2)NNC(=O)C1 586886762 GQGLBLAODSKAOB-QGZVFWFLSA-N 314.389 2.182 0 1 DEAF COC(=O)c1cc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2cn1 587243447 DMXUISUBMSJSCH-FPLPWBNLSA-N 322.324 2.396 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1[nH]nc4ncccc14)[C@@H](C2)C3=O 587438879 INLQCQQAUSDGRU-ZBEGNZNMSA-N 307.309 2.455 0 1 DEAF Nc1cc(C(=O)O)ccc1Cc1nc2cc(Cl)cnc2[nH]1 587249784 NDQIQFNJLUUMIA-UHFFFAOYSA-N 302.721 2.483 0 1 DEAF Cc1ccc(S(=O)(=O)N2C[C@](O)(c3ccccc3)[C@H]2C)cc1 5924392 AQBILCYZCIMWEM-RHSMWYFYSA-N 317.410 2.276 0 1 DEAF N=C(Cc1ccccc1)[PH](O)(O)[C@@H](N)Cc1ccccc1 169719873 NSBOAARTNYWFNK-OAHLLOKOSA-N 304.330 2.298 0 1 DEAF CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@]3(C)CCC[C@](C)(O)[C@@H]13)OC(=O)[C@@H]2C 2356449234 GGEHGIPZDUKHHM-CPKCSKBFSA-N 310.390 2.057 0 1 DEAF O=C(O)CN1C(=O)[C@@H](Oc2ccccc2)CCc2ccccc21 53293375 BCIJHNOFUHQYNH-INIZCTEOSA-N 311.337 2.498 0 1 DEAF COC(=O)c1cn2ncnc(Nc3cnc4[nH]ccc4c3)c2c1C 29048051 NVXXTXNHZCMBKS-UHFFFAOYSA-N 322.328 2.444 0 1 DEAF CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCCC3)nc21 26752304 LVZSNQPBPUONNY-UHFFFAOYSA-N 321.764 2.368 0 1 DEAF CCC[C@H]1COCCS(=O)(=O)N1Cc1cccc(F)c1 36383161 ZALWHYAFQMVRDX-AWEZNQCLSA-N 301.383 2.156 0 1 DEAF Cc1ccc(C(C)C)cc1CON1C(=N)N=C(N)NC1(C)C 45301336 IWPWCLOZYHBMEQ-UHFFFAOYSA-N 303.410 2.441 0 1 DEAF O=C(O)CCCC[C@@H](O)[C@@H](O)CCCCCCCCCO 238752482 LPWGTPCEMCUULF-LSDHHAIUSA-N 304.427 2.466 0 1 DEAF O=C(c1ccc(F)cc1)N1[C@H](CO)[C@@H]2c3ccccc3NC[C@@H]21 95894408 YCVXDLXZVZIMQC-GVDBMIGSSA-N 312.344 2.220 0 1 DEAF CN1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1 95894059 OLJSHOKRTHRQKM-OKZBNKHCSA-N 323.396 2.497 0 1 DEAF COc1cc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2cc1C 587256863 RJKODTWNDJSOBQ-LLVKDONJSA-N 319.405 2.482 0 1 DEAF N=C(N)c1ccc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c2c1 587154804 HKDMQSGROPRRFP-GTNSWQLSSA-N 309.348 2.328 0 1 DEAF CCn1cc(N)c(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)n1 587876716 WZZBWGOWTBKDPY-UHFFFAOYSA-N 313.292 2.282 0 1 DEAF Oc1nc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cs1 587018746 NHSPENCBLLVNAD-UHFFFAOYSA-N 316.386 2.224 0 1 DEAF Cc1ccn(CCC(=O)n2ncc3ccc(Cl)cc3c2=O)n1 587653483 XEQAFIZNLOXKER-UHFFFAOYSA-N 316.748 2.285 0 1 DEAF COC(=O)C(=O)c1c(-c2ccnn2C)[nH]c2cccc(F)c12 587636287 UXNCEDLEFKPYPQ-UHFFFAOYSA-N 301.277 2.063 0 1 DEAF C[C@@H](N)c1c(F)cncc1-c1cnc2c(c1)CCCN2C(N)=O 1772574207 QHQBNPRDXFWBPP-SECBINFHSA-N 315.352 2.134 0 1 DEAF NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCc1cccc(F)c1 13662111 HGIXOWRTMNJUDI-MRXNPFEDSA-N 313.376 2.315 0 3 DEAF O=C(N[C@@H](CO)C1CCCCCC1)[C@@H]1COc2ncccc21 205614719 DAJHPAKSBGHTKL-CABCVRRESA-N 304.390 2.005 0 1 DEAF Cc1nn(C)c(C)c1-c1c[nH]c([C@@H]2CC(=O)N(CC(C)C)C2)n1 20653970 XXOBIXBTXJKXIH-CYBMUJFWSA-N 315.421 2.399 0 1 DEAF NN(CC[S@@](=O)c1ccccc1)c1nc2ccccc2o1 29468140 SMWYENXAZNNTLF-NRFANRHFSA-N 301.371 2.316 0 1 DEAF c1cc(-c2cnn3nc(N4CCCC4)ccc23)nc(NC2CC2)n1 38387776 DVNFZJOHZGRBGM-UHFFFAOYSA-N 321.388 2.361 0 1 DEAF COc1c2c(nc3c4c(ccc13)OCO4)OC(C)(C)[C@@H](O)C2 14682492 YQLAEXHOVHTUNV-NSHDSACASA-N 303.314 2.047 0 1 DEAF biogenic Cc1cc(=O)c2c(O)cc3c(c2o1)[C@H]1CCN(C)C(=O)C1=CO3 14692655 WAJPWHKSLWQRSM-VIFPVBQESA-N 313.309 2.029 0 1 DEAF biogenic Cc1ccc(CN(C)Cn2nc(-c3ccncc3)oc2=O)cc1 43073482 NYRONNHCLZYBDA-UHFFFAOYSA-N 310.357 2.296 0 1 DEAF COc1ccc(-n2sc(=O)n(Cc3ccccc3)c2=O)cc1 84727902 VBJDJPKPXKALEW-UHFFFAOYSA-N 314.366 2.118 0 1 DEAF CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(N)cc3)n2n1 40976847 MTSRWGLEMVERFA-CQSZACIVSA-N 311.389 2.407 0 1 DEAF Cc1cccn2nc(Nc3ccc(S(C)(=O)=O)cc3)nc12 96169770 JNVKOMRMWYVIMR-UHFFFAOYSA-N 302.359 2.185 0 1 DEAF Nc1nccc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c12 586914169 VHLWBMAWFVPZLQ-UHFFFAOYSA-N 310.357 2.342 0 1 DEAF O=C1N[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1 6579612 FUDUYBXLEUOWMF-KZNAEPCWSA-N 310.397 2.273 0 1 DEAF Cc1cc(C2=NNC(=O)Cc3cc4c(cc32)OCO4)cc(C)c1N 29124525 PKUNPHUGZRDLBD-UHFFFAOYSA-N 323.352 2.039 0 1 DEAF CCCCC=CC=CC1=C[C@@H]1C(=O)NCCCCNC(=N)N 2356574991 WRZQARPREXIILA-HNNXBMFYSA-N 304.438 2.225 0 1 DEAF CC[C@H](C)[C@@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C 14516955 YPGSBXVZUVIXTK-PLQHRBFRSA-N 315.417 2.052 0 1 DEAF biogenic CN1CCC=C([C@@H]2CN(C(=S)Nc3ccccc3)CCO2)C1 40874790 VMNUGITWBHMUOY-INIZCTEOSA-N 317.458 2.346 0 1 DEAF CCc1ccc(-c2ccc3nc(C(=O)NCC(=O)O)cn3c2)cc1 40767467 NIOHMSWIWOTHEC-UHFFFAOYSA-N 323.352 2.378 0 1 DEAF CCn1nc(CO)c2c(C)n(-c3ccccc3Cl)nc2c1=O 49070743 LTOCPWLAFSBBOZ-UHFFFAOYSA-N 318.764 2.056 0 1 DEAF COC(=O)Cc1cc(O)cc(O)c1C(=O)CCCCC[C@H](C)O 45354238 ZONBQBSDQLLWRX-NSHDSACASA-N 324.373 2.327 0 1 DEAF COC(=O)[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccco1 473135364 OJXDSRRTHMAVNJ-YGRLFVJLSA-N 300.314 2.408 0 1 DEAF O=C1[C@H]2[C@@H](C=CC[C@H]2C(=O)N2CCCC2)CN1Cc1ccccc1 653880676 QYCGMIXMXCKJTM-KSZLIROESA-N 324.424 2.460 0 1 DEAF NC(=O)c1ccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2c1 586906918 HMKGKKGFAHQYFY-VIFPVBQESA-N 309.325 2.243 0 1 DEAF COC(=O)c1cccc2nc(-c3nnn(C)c3C(F)F)[nH]c12 587127900 BSOIBPMKSHQLML-UHFFFAOYSA-N 307.260 2.083 0 1 DEAF O=C(O)[C@H]1[C@H](c2nc3cccc(C(F)(F)F)c3[nH]2)[C@H]1C(=O)O 587971261 XONAKPLAMIADEV-WHUPJOBBSA-N 314.219 2.081 0 1 DEAF COc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)c(Cl)n1 587083770 KQAFCRVZWCTEHT-UHFFFAOYSA-N 309.738 2.071 0 1 DEAF CC[C@]1(c2nccn2C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963014886 AVAVMJQFTNLGQT-XIKOKIGWSA-N 310.401 2.127 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@@H]2CCCN(C2)C1 13589961 ORFRMUFRRDVXRX-QWRGUYRKSA-N 323.824 2.145 0 1 DEAF COc1ccc2c3c1O[C@@H]1[C@@H](OC)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169693050 HGPQAWTZLJXCTC-FXCLURKDSA-N 313.397 2.155 0 1 DEAF C[C@H]1C[C@@](O)(CO)C[C@H]2C=C[C@@H](C)[C@@H](C=CC=CC(=O)O)[C@@H]12 2356463548 DKQRVRCWGGSXND-UJARPBSLSA-N 306.402 2.391 0 1 DEAF Cc1ccc(S(=O)(=O)N[C@@H](C)c2onc(C)c2C(=O)O)cc1 2356391599 UFPOJULVNCQWMK-JTQLQIEISA-N 324.358 2.029 0 1 DEAF COc1ccc2cc([C@H](C)C(=O)C[C@H](O)C(=O)O)ccc2c1 28248842 BYSQITUZYJOIBR-QFYYESIMSA-N 302.326 2.357 0 1 DEAF CC(C)=CCc1ccc(O)c2c1[C@H](O)C[C@@H]([C@H](C)O)OC2=O 2356718674 CEGDGMVESFOELX-GDLCADMTSA-N 306.358 2.244 0 1 DEAF NCCNc1nc(-c2cn[nH]c2)nc2sc3c(c12)CCCC3 223657959 ONBNVCHUMDEZLI-UHFFFAOYSA-N 314.418 2.331 0 1 DEAF COc1ccc(S(=O)(=O)N2C[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2)cc1 195408211 NEWMOKGRNPVDLF-MPTQWLOMSA-N 305.399 2.138 0 1 DEAF CC(=O)O[C@@H]1C[C@@H]2[C@@H](O)[C@@H](C)C[C@]34[C@H]2CCCN3CCC[C@H]14 238744728 DQWOXVBLNUYKHM-BQIQRRMMSA-N 307.434 2.200 0 1 DEAF NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1cccc(CO)c1 653711414 JBHKYGFZVUIOSS-GOSISDBHSA-N 321.380 2.408 0 1 DEAF CC(=O)c1cccc(Cc2cnc3nc(O)nc(O)c3c2)c1F 587368444 PWDAUMBNGMMELB-UHFFFAOYSA-N 313.288 2.369 0 1 DEAF CC(C)(SCc1nc2ccc([C@@H](N)N=O)cc2[nH]1)C(=O)O 586959917 SVTBYGSEXHSOLY-NSHDSACASA-N 308.363 2.383 0 1 DEAF CC(=O)[C@@H](Cc1ccccc1)c1ccc2c(O)nc(O)nc2n1 587561162 MEOPAGOJWOAMNB-CYBMUJFWSA-N 309.325 2.351 0 1 DEAF COC[C@]1(C2CCOCC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587451574 IJCOCPKAXYYACB-RDTXWAMCSA-N 318.369 2.254 0 1 DEAF COc1cc(C)c(N)c(-c2nc3c(S)nc(S)nc3[nH]2)c1 587250532 YCKSHKFTUTZVFA-UHFFFAOYSA-N 319.415 2.497 0 1 DEAF O[C@@H](CNCCOc1ccc(F)cc1)COc1ccccc1 169336815 GXBMHJREHDVXCY-HNNXBMFYSA-N 305.349 2.234 0 1 DEAF Cc1nn(C)c2nc3ccccc3c(NN3CCN(C)CC3)c12 169329819 IOHSHYWWLBDOJA-UHFFFAOYSA-N 310.405 2.004 0 1 DEAF Cc1nn(C)c2nc3ccc(N)cc3c(NCCCN(C)C)c12 169331538 YIYJYCFOZWEBIQ-UHFFFAOYSA-N 312.421 2.376 0 1 DEAF C[C@]1(c2cc(NC(=O)C3CC3)ccc2F)N=C(N)OC[C@@H]1F 169702968 INWRFXBKLBWURP-SWLSCSKDSA-N 309.316 2.072 0 1 DEAF COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2Sc2ncccc21 1857749095 GCOLUVJOVWVQQQ-CMPLNLGQSA-N 306.387 2.252 0 1 DEAF CC1CCC(NC(=O)c2cc3c(s2)CS(=O)(=O)C3)CC1 4035457 ZMMDMQRRWVHRBA-UHFFFAOYSA-N 313.444 2.485 0 3 DEAF CN(C)c1ccc2c(c1)c(Cn1ccnc1)cn2CCC(=O)O 27093924 JRDLUHISHSIQHY-UHFFFAOYSA-N 312.373 2.427 0 1 DEAF CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)c1ccc(C)cc1 27725794 SGBISVZAEWIZDT-NSHDSACASA-N 309.387 2.328 0 1 DEAF COc1ccc(C=CC(=O)[N+](=O)[C@@H]2CCN3CCC[C@@H]23)cc1 2356751121 TTYICXLLAHLEJL-JKSUJKDBSA-N 301.366 2.251 0 1 DEAF CCOC(=O)C[C@H](c1nnn[nH]1)c1c[nH]c2cc(Cl)ccc12 27767111 IWKUJYCKQBRJBG-JTQLQIEISA-N 319.752 2.420 0 1 DEAF C[C@H]1C[C@@H]([C@@H]2CC[C@@H]3N2CCCC[C@@]32C[C@H](C)C(=O)O2)OC1=O 70454859 FOGTVYCUHQOMDW-DFIGXFEKSA-N 321.417 2.277 0 1 DEAF biogenic,in-vitro OCCC1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1 221382551 SWRDXBMZIOWYPD-UHFFFAOYSA-N 312.373 2.416 0 1 DEAF Cc1cccnc1-c1nc(N2CCC(O)CC2)ncc1Cl 146760057 YRJKRQBXTGFHJQ-UHFFFAOYSA-N 304.781 2.462 0 1 DEAF CNCc1ccc(-c2[nH]c3cccc4c(O)n[nH]c(=O)c2c34)cc1 473081704 CWEDJXYOHUIUML-UHFFFAOYSA-N 320.352 2.496 0 1 DEAF COc1cc2c3c(c1)O[C@]1(Cc4ccccc4OC1=O)[C@@H](C2)C3=O 587452303 KOZVZDLQEUAHRC-ORAYPTAESA-N 322.316 2.343 0 1 DEAF N[C@@H](N=O)c1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2c1 586925289 YLNCZQLSWVGTFT-AWEZNQCLSA-N 322.390 2.144 0 1 DEAF CC(C)C(=O)c1c(O)cc(OCC(=O)NC(C)(C)C)cc1O 1772649144 VTIBKVHFPPCVCH-UHFFFAOYSA-N 309.362 2.230 0 1 DEAF CC[C@@H](O)c1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3 2356312880 MACWOJWSUDQSTJ-OTYXRUKQSA-N 320.341 2.016 0 1 DEAF c1cc(CN2CCOC[C@@H]2c2ncc(-c3ccncc3)[nH]2)ccn1 2356305476 ZEDJNMGZEZOZGR-QGZVFWFLSA-N 321.384 2.440 0 1 DEAF CO[C@@H]1[C@H](c2ccccc2)[C@H](c2ccccc2)[C@@H](O)C(=O)N1C 100823129 HGOXSQCBJLZRJO-DODZYUBVSA-N 311.381 2.359 0 1 DEAF endogenous,in-man CCN1CCC[C@H]1CNC(=O)c1c(O)c(C)cc(C)c1OC 27756931 GFNRVEZTJWFDBH-ZDUSSCGKSA-N 306.406 2.232 0 1 DEAF CC=C1CN2[C@H]3C[C@@]4(Nc5ccccc5C4=O)[C@H]2C[C@H]1[C@@H]3CO 2356564339 LQTOLYYQLWIGMJ-FYOCZVBXSA-N 310.397 2.065 0 1 DEAF CCNC(=O)N1C[C@@H](N)[C@H](c2ccc(Cl)cc2Cl)C1 28899428 UHKRQTYPJJOITM-CMPLNLGQSA-N 302.205 2.449 0 1 DEAF C/C=C1/CN2C[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(O)cc14 238769783 GZLNLDLLRLGEPL-HWXNOHBVSA-N 324.380 2.147 0 1 DEAF FC(F)(F)c1ccn(CCc2nc3c(Cl)ncnc3[nH]2)n1 587118185 KFPNWPOMJCMVDT-UHFFFAOYSA-N 316.674 2.464 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C1CC1)(C(F)(F)C(=O)O)O2 587382879 UDKWWOSAYNQWLI-AWEZNQCLSA-N 311.284 2.411 0 1 DEAF COc1ccc([C@]2(C)NCCc3c(C(=O)O)cccc32)c(N)c1 963136610 ZSGBFICFOCNUHU-GOSISDBHSA-N 312.369 2.385 0 1 DEAF CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C[S@@](=O)CCO)C1 13584834 ARKBQPITPAFYCT-WAWZGNHOSA-N 315.866 2.116 0 1 DEAF COc1ccccc1C[C@@](O)(c1ccccc1)[C@@H]1CNCCO1 13978755 QPAFLDILQMKTGS-RBUKOAKNSA-N 313.397 2.114 0 1 DEAF CC(C)COc1ncnc2[nH]cc(/C=C/C(=O)NC3CC3)c12 208110745 NTUWMPKGQOZJLQ-ZZXKWVIFSA-N 300.362 2.285 0 1 DEAF Cc1nnc2sc(C(=O)NC3COC3)c(C3CC3)c2c1C 1857601945 XDDPQHLJURQVCH-UHFFFAOYSA-N 303.387 2.314 0 1 DEAF CC(=O)N(C[C@@H]1CCCO1)c1nnc(-c2ccccn2)s1 1348856 OXQUVSVHJMTQHE-NSHDSACASA-N 304.375 2.132 0 3 DEAF CCN(CC)C(=O)[C@H]1CCC[C@H](NC2CCC2)CN(C)C(=O)C1 2356320678 BAPJGXLVXKRJJX-HOCLYGCPSA-N 323.481 2.014 0 1 DEAF COC(=O)c1ccc(-c2cc(C(=O)O)c3c(C)[nH]nc3n2)cc1 20135393 GFNLLUDXPPZCJS-UHFFFAOYSA-N 311.297 2.418 0 1 DEAF CO[C@H]1OC[C@]2(O)[C@@H](OC(C)=O)[C@H]3CC(C)(C)C[C@@H]3[C@]3(C)C[C@]132 104361675 VFJHHENNFQFTOV-MOZVVEQYSA-N 324.417 2.114 0 1 DEAF in-man CC[C@@H]1C=C(C(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCC(=O)[C@H]2C1 13408381 MOJHSYLNAXIDLC-OXIQGZBJSA-N 307.390 2.163 0 1 DEAF biogenic C[C@@H](Sc1ncccn1)c1nc2ccc(-n3cnnn3)cc2[nH]1 586963805 QLKFYVOIGGNWGG-SECBINFHSA-N 324.373 2.182 0 1 DEAF CCOC(=O)[C@@H]1CC[C@]2(CO1)CC(=O)c1cc(C)cc(N)c1O2 587412773 OPRZSBHZSRJUFH-WMLDXEAASA-N 319.357 2.023 0 1 DEAF O=C(N[C@H]1CN2CCC1CC2)c1cc(Cl)cc2nc[nH]c12 5491128 ZSVQUSFCJUITKQ-ZDUSSCGKSA-N 304.781 2.040 0 1 DEAF CCOc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 13580764 XXZPOZVQJVJPCR-UHFFFAOYSA-N 321.340 2.014 0 1 DEAF O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc2[nH]c3c(c2c1)CCNC3=O 28820112 AGAIKUOCMSBANK-LYOVBCGYSA-N 323.396 2.372 0 1 DEAF O=C1N[C@@H](c2ccccc2)CN1S(=O)(=O)c1ccccc1 26571864 XZABAYDVSYBCLB-CQSZACIVSA-N 302.355 2.142 0 1 DEAF Cc1ccc2c(=O)c(CC(=O)NCc3ccccc3)c[nH]c2n1 28527047 JOECIIRHZUATDH-UHFFFAOYSA-N 307.353 2.090 0 1 DEAF COc1ccc2ccc(=O)oc2c1[C@@H](O)[C@H](OC(C)=O)C(C)C 33832892 VUUGQCANCJNEDZ-HZPDHXFCSA-N 320.341 2.423 0 1 DEAF biogenic,in-vitro O=C(NCCc1ccccc1)C1=CCC[C@@H]1C(=O)N1CCCC1 40584816 RTJKEPJTIZMJHX-KRWDZBQOSA-N 312.413 2.304 0 1 DEAF O=C(NCCc1cccs1)Nc1cnc2ccccn2c1=O 95579013 LOLPXIPRRBAXJF-UHFFFAOYSA-N 314.370 2.120 0 1 DEAF O=C1CC[C@@H](C(=O)Nc2cncc(-c3cccc4[nH]ccc34)c2)N1 299852042 MLQBADXWISFJMH-INIZCTEOSA-N 320.352 2.447 0 1 DEAF CCc1cc(O)nc(SCc2nc3c(Cl)ncnc3[nH]2)n1 586966594 KHQCQIMUCQILCS-UHFFFAOYSA-N 322.781 2.357 0 1 DEAF CCN(CC)C(=O)C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429204 OZYDUSXUOMWUAW-FZKQIMNGSA-N 317.385 2.460 0 1 DEAF CC[C@]1(C(F)(F)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587380329 DFKOUGAMLSOTER-CQSZACIVSA-N 313.300 2.500 0 1 DEAF CC(C)(C)c1cccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12 587970547 JZMHDQVHKZGKOF-RTCCRHLQSA-N 302.330 2.359 0 1 DEAF CC[C@@H]1CC[C@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)C1=O 963225007 CRPJLSJVHUIJKI-XNPNBVRTSA-N 324.380 2.418 0 1 DEAF O=C(Cc1cccc(O)c1)Nc1cc(-c2ccncc2)c[nH]c1=O 4623560 METNRIXNSISLBH-UHFFFAOYSA-N 321.336 2.324 0 1 DEAF COc1ccc2cc3cc(C(=O)NCCN(C)C)oc3nc2c1 4907995 XKSGDRAHJYWJKT-UHFFFAOYSA-N 313.357 2.281 0 1 DEAF CC1=C(C(=O)NCc2cccnc2)C2(CCCCC2)OC1=O 6746389 CNQPJRTYYDGOFN-UHFFFAOYSA-N 300.358 2.274 0 1 DEAF O=C(N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](O)(C3)C2)C1(N2CCCCC2)CC1 101071008 CEZQNMXBDYZVET-BRFAVSGOSA-N 318.461 2.061 0 1 DEAF CN1C2=N[C@@H]3C=CC=C[C@H]3C2=C(NCCCO)c2ccccc21 103159116 WKJFWZFNXGTCGG-UKRRQHHQSA-N 307.397 2.342 0 1 DEAF NC(=O)c1c(Nc2ccccc2)nn2c(N)cc(C3CC3)nc12 29123310 ZFSIVWOARNJDMA-UHFFFAOYSA-N 308.345 2.031 0 1 DEAF Cc1nc(N)ccc1CNC(=O)c1cnn(Cc2ccccc2)c1 114078795 OWFDEFYDWUKBDA-UHFFFAOYSA-N 321.384 2.147 0 1 DEAF N[C@H](CO)c1csc(Nc2ccc(C(F)(F)F)cn2)n1 61908090 JPMXHECAMALSDE-SSDOTTSWSA-N 304.297 2.293 0 3 DEAF CCOC(=O)CCC[n+]1nc(-c2ccccc2)cc(C)c1N 26498126 XYNWLJSXJBQZCD-UHFFFAOYSA-O 300.382 2.270 0 1 DEAF C1=C[C@@H]2OCO[C@@H]2C2=CN3CCc4cc5c(cc4[C]3C=C12)OCO5 2356835735 OGXDZPJPMOCMMI-QFBILLFUSA-N 322.340 2.289 0 1 DEAF Cc1ccccc1CN1C(=O)CSC[C@]1(C)C(=O)NC(C)C 199231248 HETIHXXEFQFYFX-QGZVFWFLSA-N 320.458 2.354 0 3 DEAF C1=C[C@@H]2OCO[C@@H]2c2c[n+]3c(cc21)-c1cc2c(cc1CC3)OCO2 238758595 YADJXNXTIROIHO-QFBILLFUSA-N 322.340 2.367 0 1 DEAF COC(=O)c1cc2[nH]c(-c3csc(O)n3)nc2cc1OC 587018409 ZKJWNFXLPOHMOF-UHFFFAOYSA-N 305.315 2.187 0 1 DEAF C[C@@]1(c2nc3cc(N)ncc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173560 DYRLCSAUXYVMOK-INIZCTEOSA-N 312.304 2.308 0 1 DEAF N=C(N)c1ccc2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c2c1 587154803 HKDMQSGROPRRFP-DIFFPNOSSA-N 309.348 2.328 0 1 DEAF Oc1nc(O)c2ccc(-c3ccc4c(c3)OC(F)(F)O4)nc2n1 587368131 IPQDQTMYNWYMOJ-UHFFFAOYSA-N 319.223 2.425 0 1 DEAF CC[C@@H]1CC[C@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)C1=O 963224997 CRPJLSJVHUIJKI-CYXMAGCYSA-N 324.380 2.418 0 1 DEAF Cc1ccc(OCc2cc(C(=O)N[C@@H]3CCOC3)no2)cc1C 12596755 ZMWGAWIPZOXFAY-CYBMUJFWSA-N 316.357 2.389 0 3 DEAF C/C=C1\C[C@](CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O 13805680 HHBHJZWCTGSGPC-SDTVSMOJSA-N 312.406 2.472 0 1 DEAF Oc1c2c(nc3nc(NCc4ccc(F)cc4)nn13)CCCC2 15668943 OMBZZCBNUQSNKG-UHFFFAOYSA-N 313.336 2.460 0 1 DEAF C[C@@H](CN(C)C)NC(=O)[C@]1(C)CON=C1c1cccc(Cl)c1 772037 VQWZZIWGJQGPLW-MEDUHNTESA-N 323.824 2.147 0 1 DEAF COc1ccc(Oc2ncc3ncc(=O)n(C4CC4)c3n2)cc1 4238625 BITCZCUZMFHHJH-UHFFFAOYSA-N 310.313 2.322 0 1 DEAF O=C1c2nccnc2C(=O)N1c1ccc(Br)cc1F 6737387 KATKSHADXJTCAA-UHFFFAOYSA-N 322.093 2.179 0 1 DEAF CNC(=O)[C@@H](C)n1nc(C)c2sc3ccccc3c2c1=O 6799177 OOEJZDCIMRMELD-SECBINFHSA-N 301.371 2.227 0 1 DEAF Nc1nc(-c2c(F)ccc(F)c2F)c(Br)c(=O)[nH]1 29489300 KETIMBWDOKAMDI-UHFFFAOYSA-N 320.068 2.199 0 1 DEAF Cc1c(O)c(C=O)c(O)c2c1O[C@](O)(c1ccccc1)CC2=O 15217561 LUSQUMHZZOJICU-KRWDZBQOSA-N 314.293 2.029 0 1 DEAF biogenic CC(C)N1CCCCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 84672019 ZAIIZQGTDVFPEN-KRWDZBQOSA-N 318.417 2.159 0 1 DEAF CC(=O)Nc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1 49109560 DVZMVUPDOIJUSH-UHFFFAOYSA-N 312.333 2.352 0 1 DEAF COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CC3)c2=O)cn1 84672151 ZJHXTZUQHWPNKV-UHFFFAOYSA-N 323.356 2.088 0 1 DEAF COc1cc(OC)c([C@H]2COc3cc(O)ccc3C2=O)cc1O 144344426 XRHRIOXOVAPQSC-GFCCVEGCSA-N 316.309 2.474 0 1 DEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CN1CC[C@H]2C1 587587048 FEOMYTCPOOAYSA-UVIMBBFXSA-N 323.348 2.428 0 1 DEAF COC(=O)c1cc2[nH]c(C[C@H](C)CCC(=O)O)nc2cc1OC 587963176 PLKPDFMNNXFHFU-SECBINFHSA-N 320.345 2.402 0 1 DEAF O=S(=O)(c1ccc(O)nn1)c1ccc(Cl)cc1Cl 11536171 FAPYYQBGANAWEI-UHFFFAOYSA-N 305.142 2.322 0 1 DEAF Cc1cc2ccccc2n1CCc1nc(CS(C)(=O)=O)no1 19771505 DGFWHRLLSXQNEB-UHFFFAOYSA-N 319.386 2.120 0 1 DEAF COCC(C)(C)N=c1nc(-c2ccncc2)[nH]c2cnccc12 1857570733 JJNZJRXOAFOQOK-UHFFFAOYSA-N 309.373 2.346 0 1 DEAF O=C(COc1ccc(=O)n(-c2ccccc2)n1)Nc1ccccc1 3653534 REIAGNVHXBCRJM-UHFFFAOYSA-N 321.336 2.250 0 3 DEAF CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(F)c(F)c1 28227438 LARZUIAMZPXZCL-YXZJEIOKSA-N 308.328 2.442 0 1 DEAF CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]3C[C@H]4OC(=O)C=C4C=C3CC[C@@H]12 2356761012 ZFNYIPCRCHUFBL-CZYWIPFBSA-N 318.413 2.353 0 1 DEAF C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(O)nn2)cn1 72116618 IOJNMGYMVOAFSY-CYBMUJFWSA-N 314.389 2.497 0 1 DEAF CCOC(=O)/C=C\n1nnnc1-c1cccc(Br)c1 45497853 QVIWWLRCZIGZGR-SREVYHEPSA-N 323.150 2.136 0 1 DEAF COC(=O)c1cc2[nH]c(-c3cnc(Cl)nc3)nc2cc1OC 587085824 JQEKTTHCOGNTPX-UHFFFAOYSA-N 318.720 2.469 0 1 DEAF O=C(CCCc1nc2cnnc(O)c2[nH]1)c1ccc(Cl)cn1 587081703 UFJKQWPSKLOGAX-UHFFFAOYSA-N 317.736 2.313 0 1 DEAF CC(=O)[C@@H]1CCCC[C@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963470931 MJOYIPLCNBOMNM-DEYYWGMASA-N 317.385 2.274 0 1 DEAF CCCc1cc(C(=O)OC)c(NC(=O)C2CCNCC2)s1 1857766806 JNYBJTSMTCEZHT-UHFFFAOYSA-N 310.419 2.425 0 1 DEAF Cc1ccc(S(=O)(=O)Nc2cccc3c(=O)[nH]cnc23)cc1 8581318 XNIUSFDNKLNLOF-UHFFFAOYSA-N 315.354 2.032 0 1 DEAF CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)c1cccc(F)c1 27726994 HSEOJPROQPVZIC-VIFPVBQESA-N 313.350 2.159 0 1 DEAF C[C@H](O)C[C@@H]1CC[C@]23C(=O)C[C@@H]4C[C@H](C)C[C@H](O)[C@@]42CCCN13 2356673055 ADOVHGGEHQBHMV-ABXICJCBSA-N 321.461 2.121 0 1 DEAF C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(CC[C@H](C)OC(C)=O)O[C@@H]3C[C@@H]12 15166853 XYXSSTQSUDGMMV-ZPUPMGOUSA-N 308.374 2.384 0 1 DEAF biogenic C[C@@]1(c2nc3c(C(N)=O)cc(C(F)(F)F)cc3[nH]2)CCCN1 40955336 ZSMHEAVFVSTGHJ-ZDUSSCGKSA-N 312.295 2.279 0 1 DEAF COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O 238786732 JBXNDVHUSAPPIO-ZDUSSCGKSA-N 318.281 2.224 0 1 DEAF N[C@@]1(c2nc3nc(Cl)c[nH]c-3n2)C[C@H]1c1ccccc1F 587156467 NSLPCUIXZYYQRK-RTHLEPHNSA-N 303.728 2.439 0 1 DEAF CN(C)c1ccc(-c2nc3c(S)nc(S)nc3[nH]2)nc1 587194320 CSINCOURYLKIDU-UHFFFAOYSA-N 304.404 2.058 0 1 DEAF N=C(N)c1ccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2c1 586906329 BMRJMCRLYAHQPP-SECBINFHSA-N 308.341 2.428 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(N)=O)s1)O2 587411237 RYCSWXWTLXONSM-NSHDSACASA-N 302.355 2.444 0 1 DEAF CCn1cc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)c(C)n1 962925442 MVSUDXJVJULECU-KRWDZBQOSA-N 312.417 2.148 0 1 DEAF COC(=O)[C@H]1C[C@@H]2C=C[C@H]1N(C(=O)OCc1ccccc1)C2 5922553 GPLGSAJHGIIYOS-SOUVJXGZSA-N 301.342 2.373 0 1 DEAF CC(=CC[C@H](C)C=C1CN2CCC[C@@H]2[C@](C)(O)C1)[C@H](O)[C@H](C)O 2356582134 WDSCDQQQRGGVPJ-FKNOUYQLSA-N 323.477 2.246 0 1 DEAF C[C@@H](O)CC[C@@H](O)C[C@H](O)CCCCCCCCC(=O)O 33820362 SVZYWAXPIAVKCO-RBSFLKMASA-N 304.427 2.465 0 1 DEAF COc1ccc(-c2ccc3nc(NC(C)=O)nn3c2)cc1OC 84711106 RNJOUVJEMXMEDF-UHFFFAOYSA-N 312.329 2.372 0 1 DEAF CCNC[C@@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1 43011721 XOXRXPXQHFMGSV-SECBINFHSA-N 305.403 2.043 0 1 DEAF O=C(CCc1ccc2ccccc2c1)NC1=C(C(=O)O)CNCC1 40378992 MCFOQAWDYGGJEE-UHFFFAOYSA-N 324.380 2.221 0 1 DEAF c1cnc(Sc2ccc3nnc(-c4cncs4)n3n2)nc1 95602890 FGWYGOBICNDUEI-UHFFFAOYSA-N 313.371 2.189 0 1 DEAF O=C(NC1CC1)[C@@H]1C[C@H]2OCC[C@H]2N(Cc2ccc(F)cc2)C1 299842658 IGZCDADDHSRVRJ-KBRIMQKVSA-N 318.392 2.084 0 1 DEAF Cc1c(-c2nc3nc(N)nc(Cl)c3[nH]2)oc2c1[C@@H](O)CCC2 586904952 DOZXARDYFSOVEP-LURJTMIESA-N 319.752 2.527 0 1 DEAF COC(=O)c1[nH]c2cccc(F)c2c1C(=O)c1cnn(C)c1C 587635759 MUEWSMKOOMRAMI-UHFFFAOYSA-N 315.304 2.367 0 1 DEAF CCS(=O)(=O)c1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1 586896767 PBOHXFJVPOFVKA-PHIMTYICSA-N 308.403 2.375 0 1 DEAF CCOC(=O)C[C@@]1(CCOC)CC(=O)c2cc(C)cc(N)c2O1 587402233 WEAOOADXOKLUTC-QGZVFWFLSA-N 321.373 2.271 0 1 DEAF Cc1nc(N(C)C)ncc1-c1nc2cc(C(=O)O)c(F)cc2[nH]1 587194366 FJOOJYWGDGIZRA-UHFFFAOYSA-N 315.308 2.232 0 1 DEAF O=C(NCc1nc2cc(F)c(F)c(F)c2[nH]1)c1cscn1 587028772 WICBCQCPIIHVTL-UHFFFAOYSA-N 312.276 2.367 0 1 DEAF Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1 13761857 JSCDEHDFQMRWGN-UHFFFAOYSA-N 313.382 2.495 0 1 DEAF N[C@@H](CC(=O)N1CCSC1)Cc1cccc(C(F)(F)F)c1 28371123 UZHNBYQRDWHSCE-GFCCVEGCSA-N 318.364 2.498 0 1 DEAF Cn1c(=O)c2[nH]c(-c3cccc4ccccc34)cc2n(C)c1=O 29325744 SREBOUCLOPUWNO-UHFFFAOYSA-N 305.337 2.386 0 1 DEAF CCCOc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccccc2)c1 29251698 STUDULBZKRRCCP-UHFFFAOYSA-N 324.344 2.303 0 1 DEAF CC1(C)Cc2ccccc2C(/C=C(\O)C(=O)N2CCOCC2)=N1 103530587 LOIBAGYEZMPGHJ-WJDWOHSUSA-N 314.385 2.111 0 1 DEAF CCOC(=O)c1cc(C(N)=O)n2ccc(-c3ccncc3)cc12 103270512 FSDPATMVHWNMLA-UHFFFAOYSA-N 309.325 2.277 0 1 DEAF Cc1ccc2[nH]c(=O)n(CCCCCn3ccnc3)c(=O)c2c1 26383144 DBZASBALQBLAFT-UHFFFAOYSA-N 312.373 2.065 0 1 DEAF COC(=O)NC1=N[C@@H]2C=C(C(Cl)=C(Cl)Cl)C=C[C@H]2N1 29322223 ALHGINBWNWLJBA-RNFRBKRXSA-N 322.579 2.421 0 1 DEAF COC(=O)C1=C(O)C(C)=COc2oc3cccc(O)c3c(=O)c21 198849865 UYEAYRKMOYCCRK-UHFFFAOYSA-N 316.265 2.237 0 1 DEAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)O 144365060 NLQVBTOKJAZOCJ-SECBINFHSA-N 316.313 2.046 0 1 DEAF O=C(O)c1ccc2c(-c3ccc4c(O)nc(O)nc4n3)c[nH]c2c1 587554892 KVJZXHJOYXSSMI-UHFFFAOYSA-N 322.280 2.283 0 1 DEAF CC(=O)N[C@H](Cc1nc2ccnc(N)c2[nH]1)c1ccc(C)cc1 587216531 DRVVRUDVVIVYII-CQSZACIVSA-N 309.373 2.268 0 1 DEAF Cc1ccn([C@H](C)C(=O)n2ncc3ccc(Cl)cc3c2=O)n1 587653617 ZLTJGZOQWZZILU-SNVBAGLBSA-N 316.748 2.456 0 1 DEAF COC(=O)c1ccnc2[nH]c([C@@H]3C[C@@H](O)c4ccccc43)nc12 586904525 UYJWAQXHTZVNPQ-CHWSQXEVSA-N 309.325 2.314 0 1 DEAF Cc1ccc(NC(=O)Cc2ccc3c(O)nc(O)nc3n2)c(C)c1 587556188 VPLULJRLFANJDV-UHFFFAOYSA-N 324.340 2.234 0 1 DEAF CC(C)N1CCC2(CC1)NC[C@@H]1CC(=O)N(C)c3cccc2c31 963031586 OJKSKUDPJUYFHM-AWEZNQCLSA-N 313.445 2.439 0 1 DEAF CC(=O)O[C@H]1C[C@H]2C(=S)Nc3ccccc3C(=S)N2C1 5858170 DQWXERNLELJAQY-CABZTGNLSA-N 306.412 2.121 0 1 DEAF Cc1ccc(C)c(-c2nnc(NC(=O)C3=COCCO3)o2)c1 5169687 VJKMYDVJILGKAQ-UHFFFAOYSA-N 301.302 2.180 0 3 DEAF O=C(NCC1CC1)[C@]1(C(F)(F)F)C[C@@H](CCCO)CCCO1 13829169 MWTAYIKQBXVCSN-FZMZJTMJSA-N 323.355 2.403 0 3 DEAF COc1ccc(CNC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2C3)cc1 169364108 KTTVWAHNHWBAHY-IIAWOOMASA-N 315.369 2.067 0 1 DEAF C[C@@H](CNC[C@H](O)c1ccccc1)NC(=O)Cc1ccccc1 40504044 NMIXRSULZCHUEE-YJBOKZPZSA-N 312.413 2.057 0 1 DEAF CC=C1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@H]2C[C@H]1CCO 2356572926 SOADQSVWKXRWGG-LSBZLQRGSA-N 312.413 2.299 0 1 DEAF CC=C1C[C@H](C)[C@H](C)C(=O)OC[C@@H]2CCN3CC[C@H](OC1=O)[C@H]23 2356731445 NSESUDTWEGLOPE-OSZUESSQSA-N 321.417 2.158 0 1 DEAF N#Cc1cccc(-c2c[nH]c3ncnc(N4CCC(O)CC4)c23)c1 224868563 DXUWKWSSIFZNNG-UHFFFAOYSA-N 319.368 2.458 0 1 DEAF Nc1nc(C(=O)NCc2ccccn2)cc(-c2cccc(F)c2)n1 45348885 KFWWKUUBQRSFND-UHFFFAOYSA-N 323.331 2.190 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H]1NC(=O)c3ccccc3N1)O2 587400805 OWAFWKUPJHKQLP-WBVHZDCISA-N 323.352 2.093 0 1 DEAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(N)nccc3[nH]2)cc1 587787799 WVJZQCMNUWECMG-VXGBXAGGSA-N 308.341 2.484 0 1 DEAF O=C(c1ccno1)c1c(CO)oc2cc(Br)cnc12 587275521 COZAFRQONFWVIB-UHFFFAOYSA-N 323.102 2.302 0 1 DEAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1Cn1ccnc1C 587649878 DEUABZJQBUBBLY-UHFFFAOYSA-N 303.387 2.433 0 1 DEAF CCc1ccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1 587204356 QSBKQBVTXHBVGN-AWEZNQCLSA-N 316.405 2.204 0 1 DEAF CCS(=O)(=O)c1ccc2nc(C[C@H](C)CCC(=O)O)[nH]c2c1 587963015 MSYYJFHTXHFDMI-SNVBAGLBSA-N 324.402 2.400 0 1 DEAF Nc1cc(Cl)nnc1-n1ncc2ccc(Cl)cc2c1=O 587651191 FHYPKMMUGGTFRH-UHFFFAOYSA-N 308.128 2.065 0 1 DEAF NC1=CN(Cc2ccccc2)C2=N/C(=C\c3ccco3)C(=O)N12 5835374 WFEULCXHACBZTL-ZROIWOOFSA-N 306.325 2.092 0 1 DEAF CCCc1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1 13685429 WNOZSZJZMSQWHO-UHFFFAOYSA-N 312.325 2.455 0 1 DEAF CCOC(=O)c1ncn2c1CN(C)C(=O)c1cccc(Cl)c1-2 13828189 DTBMTANSUJRZII-UHFFFAOYSA-N 319.748 2.288 0 1 DEAF CCOC(=O)[C@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1ccncc1 169730657 ABQSWMHKTGJCGC-LSDHHAIUSA-N 312.325 2.468 0 1 DEAF CNC(=O)Nc1cc(Oc2cncc(C)c2)c(CCCO)cn1 1857577573 MFOQNGMSQDNKQC-UHFFFAOYSA-N 316.361 2.254 0 1 DEAF CC[C@@H](C)C(=O)C(=O)NCCc1c[nH]c2ccc(OC)cc12 28767280 KFYFEEBAAWFFIM-LLVKDONJSA-N 302.374 2.450 0 1 DEAF N#Cc1ccc(OC[C@H]2CCCN2c2ncnc3[nH]cnc23)cc1 34865637 DHBAKAQBDBGGTK-CYBMUJFWSA-N 320.356 2.272 0 1 DEAF O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccccc1 38213903 WXOXHAZJXDYBOQ-UHFFFAOYSA-N 312.394 2.363 0 1 DEAF CCCn1c(=O)c(NCCC(C)C)c2n(c1=O)C[C@@H](C(C)C)N2 82206422 IQVNKRJZRIFEIC-ZDUSSCGKSA-N 322.453 2.328 0 1 DEAF COc1cccc([C@@H](CN2CCNCC2)C2(O)CCCCC2)c1 40895228 UMSMPSYOGHOLME-GOSISDBHSA-N 318.461 2.379 0 1 DEAF in-vitro CCOC(=O)c1ccc2c(c1)C(=O)[C@@]1(OC(=O)c3ccccc31)O2 95588741 LOMRPEHTFDKDSK-GOSISDBHSA-N 324.288 2.462 0 1 DEAF CNS(=O)(=O)c1ccc(CCc2nc3ccccc3[nH]2)cc1 586946855 QQYVHEXVMOFQNF-UHFFFAOYSA-N 315.398 2.256 0 1 DEAF CC1CCC(NS(=O)(=O)Cc2nc3cccc(O)c3[nH]2)CC1 586952013 AINJYJDGNRZAKF-UHFFFAOYSA-N 323.418 2.267 0 1 DEAF COCc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1OC 587558505 ADXKDAXUPRZHRC-UHFFFAOYSA-N 313.313 2.258 0 1 DEAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(O)nc(O)nc3[nH]2)n1 587078797 BLZNWHVZUJBDGR-RXMQYKEDSA-N 308.729 2.252 0 1 DEAF COc1cc2c(cc1OC)[C@@H](c1cncnc1N)N(C)[C@H](C)C2 962639377 QATQKWSFBKXCHQ-HWPZZCPQSA-N 314.389 2.042 0 1 DEAF CCC12CNCC(C)(CNC1)[C@]21NCCc2cc(C)c(F)cc21 962144403 KLIAMXCKMDSSIW-ACBHZAAOSA-N 317.452 2.084 0 1 DEAF CCCN1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 6932635 KWYTZMNTKYGVJK-UHFFFAOYSA-N 314.437 2.085 0 1 DEAF CN(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)cc1 101749317 PYTNLSZCOMMFBA-FKGLVLAHSA-N 300.358 2.214 0 1 DEAF N[C@@H](CO)c1csc(Nc2ccc(C(F)(F)F)cn2)n1 61908091 JPMXHECAMALSDE-ZETCQYMHSA-N 304.297 2.293 0 3 DEAF CC(C)N1CCC[C@@H]1c1nc(C2=CN[C](N(C)C)C=C2)no1 2356833230 QTTVKESWZHPCSV-CYBMUJFWSA-N 302.402 2.166 0 1 DEAF CC(C)C[C@H]1COc2cccc(N3CCCC3)c2S(=O)(=O)N1 72138421 KBQUXAZLNPQXOB-ZDUSSCGKSA-N 324.446 2.372 0 3 DEAF C[C@@H]1CC[C@H](C(=O)O)N[C@H]1c1cccc(N2CCOCC2)c1 253966626 DHTWOSUFEXXKBS-DAXOMENPSA-N 304.390 2.037 0 1 DEAF O=C(Nc1cccc(-c2nn[nH]n2)c1)[C@@H]1CNc2ccccc21 390985883 XWCPPPKIYUZHHE-CYBMUJFWSA-N 306.329 2.015 0 1 DEAF OCc1ccc(F)c(-c2nc3c(S)nc(S)nc3[nH]2)c1 587140738 PCBDAPVURLGEEV-UHFFFAOYSA-N 308.363 2.229 0 1 DEAF COC(=O)[C@H]1C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1(C)C 587442824 MEFFQXROBHDKKP-SEDUGSJDSA-N 316.353 2.401 0 1 DEAF Nc1cc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2cn1 587124594 BUOSJMZJDHGRCF-UHFFFAOYSA-N 300.284 2.480 0 1 DEAF N[C@@H](c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C1CC1 587256137 YXAVEUFWENVEEC-SNVBAGLBSA-N 319.308 2.266 0 1 DEAF CS(=O)(=O)/C=C/c1nc2ccc(OC(F)(F)F)cc2[nH]1 586927861 WZTLCNKQLKNVNP-SNAWJCMRSA-N 306.265 2.477 0 1 DEAF CC1(C)N(O)c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+]1=O 1857566495 CAUBJHMGDZZRID-UHFFFAOYSA-N 311.261 2.336 0 1 DEAF O[C@H](c1cncnc1Nc1ccc(F)cc1)C1CCNCC1 1772587636 MFOPOLKVPVWJLF-HNNXBMFYSA-N 302.353 2.392 0 1 DEAF Cc1c(C(=O)NCCN2CCOC2=O)oc2c(F)cccc12 11716801 ZJSAPHGLEGMGDD-UHFFFAOYSA-N 306.293 2.062 0 3 DEAF CC(=O)OCCC(=O)[C@]1(C)[C@@H]2CC[C@](C)(O)C[C@@H]2C=C[C@@]1(C)O 2356334200 BGIMHGNGLYDQMW-CENPHQPOSA-N 324.417 2.003 0 1 DEAF CCOC(=O)C1=C(C)N[C@@H](SCC)N[C@@H]1c1cccc(O)c1 28827176 QLFQURJYORJXHL-GDBMZVCRSA-N 322.430 2.500 0 1 DEAF Cc1cc(-c2ccccc2F)nnc1NCCN1CCOCC1 27619396 JNWLEKZPDDGWRD-UHFFFAOYSA-N 316.380 2.335 0 1 DEAF COc1c(C[C@@H](O)C(C)(C)O)c2ccc(=O)oc2c2ccoc12 14589604 LPFGEJHDAXBPLK-GFCCVEGCSA-N 318.325 2.222 0 1 DEAF biogenic COc1c2c(cc3c1C(=O)[C@H](O)[C@@H](c1ccccc1)O3)OCO2 14728414 MJAIKSJQFBNFDU-LSDHHAIUSA-N 314.293 2.101 0 1 DEAF biogenic,in-vitro NCC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3 95547528 GGNVIBMEPZDVAK-UHFFFAOYSA-N 305.337 2.471 0 1 DEAF C[C@H]1[C@H](C)CCC[C@H]1NCC(=O)Nc1ccc(C(N)=O)cc1 248109663 QGYCWXHMMROHGB-TYNCELHUSA-N 303.406 2.138 0 3 DEAF Nc1cccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)c1 653791379 PCIXXCKWVSXZOO-UHFFFAOYSA-N 323.352 2.274 0 1 DEAF CCS(=O)(=O)NCCCc1nc2cc(C)c(Cl)cc2[nH]1 586941931 FDVJTFYCQDRNNH-UHFFFAOYSA-N 315.826 2.397 0 1 DEAF CCOC(=O)[C@@H](F)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C 587650232 PYKGTQHBCQEOBO-LBPRGKRZSA-N 313.350 2.454 0 1 DEAF N[C@H]1CC[C@@H]1c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587246856 RCBZZNLNYTTWMZ-XPUUQOCRSA-N 310.151 2.228 0 1 DEAF O=C(NC1CC1)[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772588811 MXDWPCSXGUBQDD-XYPYZODXSA-N 324.388 2.158 0 1 DEAF COc1ccc2cccc([C@H](CO)CNC(=O)C(F)F)c2c1 1772633411 XZEYGNFLOALHLU-NSHDSACASA-N 309.312 2.306 0 1 DEAF Cc1ccc2c(c1)[C@@H]1CC(=O)N(Cc3ccco3)C(=O)C1=C(N)O2 206391565 DTJHDQUCXNENRR-ZDUSSCGKSA-N 324.336 2.193 0 3 DEAF CCOC(=O)/C=C/C(=O)OCC(=O)c1ccc(Cl)s1 6497369 GEAMFMCDHHOSMJ-AATRIKPKSA-N 302.735 2.247 0 1 DEAF O=C(NC[C@H]1CCCO1)c1ccc(-n2cnc3cccnc32)cc1 6900638 WZQNCCKNEQDHQE-OAHLLOKOSA-N 322.368 2.329 0 1 DEAF CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1S2 26495600 QIAPRZNCLCYPEE-UHFFFAOYSA-N 305.380 2.344 0 1 DEAF O=C(c1cccnc1)N1CC(=O)N2CCCc3ccccc3[C@@H]2C1 26170726 DTHWUBCMZBNWJL-KRWDZBQOSA-N 321.380 2.054 0 1 DEAF CCOC(=O)[C@@H]1CCCN(C(=O)n2oc(=O)c(C(C)C)c2C)C1 26848015 BOKZNVLQSUWKKZ-GFCCVEGCSA-N 324.377 2.116 0 1 DEAF Cc1c(C(=O)O)c(C(=O)NC(C)(C)C)nn1-c1ccccc1 38958167 OERHGUCMXBKCNE-UHFFFAOYSA-N 301.346 2.407 0 1 DEAF CC(C)N1CCCCN(C(=O)c2ccc3c(c2)OCCO3)CC1 84726271 QZULLAJOFDJIPQ-UHFFFAOYSA-N 318.417 2.404 0 1 DEAF O=c1c2ccccc2nc2n1C[C@H](O)c1c-2[nH]c2ccc(O)cc12 95099645 IGSUEVHISOORSI-AWEZNQCLSA-N 319.320 2.297 0 1 DEAF biogenic,in-vitro Cc1cccc(C)c1-n1nnnc1[C@]1(C)CCC(=O)N1C1CC1 95604368 BLKINSVOIHIPHN-KRWDZBQOSA-N 311.389 2.279 0 3 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccco1)(C(=O)O)O2 587412225 MLHITGAYETXKAW-INIZCTEOSA-N 301.298 2.202 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cnc4ccnn4c1)[C@@H](C2)C3=O 587437070 WJUKAKBGFOXLSO-SJCJKPOMSA-N 307.309 2.227 0 1 DEAF COCCn1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587391816 OQFSEJZHYXFIKX-HNNXBMFYSA-N 301.346 2.127 0 1 DEAF CC(=O)N[C@@H](Cc1nc2ccnc(O)c2[nH]1)c1ccc(C)cc1 587216731 KVXQBAXZARFJOI-AWEZNQCLSA-N 310.357 2.392 0 1 DEAF COc1nc(OC)c([C@H]2NCCc3nc4ccccn4c32)s1 962991982 WHERXCVORYZSFO-NSHDSACASA-N 316.386 2.043 0 1 DEAF NC(=O)[C@H](NC(=O)c1ccccc1)SCc1ccccc1 1725185 QDQWKLNQYZGFCX-MRXNPFEDSA-N 300.383 2.161 0 1 DEAF COC(=O)c1ccc([C@H](c2ccccc2)N2CCNCC2)cc1 22939714 MGBUATLXUGLLFO-SFHVURJKSA-N 310.397 2.468 0 1 DEAF CO[C@H]1CC[C@@H](C(=O)Nc2ccc([C@H]3CNCCO3)cc2)CC1 117719273 RDXXYXXWUBKOSU-DJIMGWMZSA-N 318.417 2.491 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@H]4N(C)c1ccccc15 2356571061 GUDNSYYCOHLVJR-DROIMSKWSA-N 306.409 2.364 0 1 DEAF COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)NC(C)C 73196824 QOMOGWIWTFYRRF-OAHLLOKOSA-N 315.373 2.186 0 1 DEAF COc1cc(O)c2c(c1)OC[C@@H](c1ccc(O)cc1O)C2=O 14758842 LLXBBFVLYUDUAP-NSHDSACASA-N 302.282 2.171 0 1 DEAF biogenic C[C@H]1[C@H]2C(=O)c3ccc(C(N)=O)cc3[C@]1(C)CCN2CC1CC1 40392770 UZBPHRWPBOWFLU-WQFAYQGZSA-N 312.413 2.360 0 1 DEAF Cc1cccc(-c2noc(C3CN(C(=O)[C@@H]4CCCO4)C3)n2)c1 95577169 FKAMTDPGIKKBTN-AWEZNQCLSA-N 313.357 2.150 0 1 DEAF COC(=O)c1cc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2cn1 587176951 XAWSCXDPXFRBMB-UHFFFAOYSA-N 311.276 2.427 0 1 DEAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ncc[nH]c-4n3)cc2N1 587124599 NCWSRUJJLFJHOE-POYBYMJQSA-N 323.282 2.476 0 1 DEAF CCS(=O)(=O)c1ccccc1-c1nc2cc(N)c(N)cc2[nH]1 586921987 JOJVDROTMXMRMY-UHFFFAOYSA-N 316.386 2.188 0 1 DEAF NS(=O)(=O)c1ccc2nc(/C=C\c3ccsc3)[nH]c2c1 587025096 GNDZWACAGSQJPJ-RJRFIUFISA-N 305.384 2.442 0 1 DEAF CCOCCOCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587778574 NJYMUKAXAFHTHP-UHFFFAOYSA-N 300.261 2.438 0 1 DEAF COC(=O)C12CC([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)(C1)C2 587398616 FZLJKKBCJULKOC-IGEOTXOUSA-N 301.342 2.254 0 1 DEAF COC(=O)C1=C[C@@]2(CCC1)NCCc1c(C(=O)O)cccc12 963118169 AHIAGRNZCJMQIA-QGZVFWFLSA-N 301.342 2.009 0 1 DEAF CO[C@H]1C=CC2=CC(=O)N3C=Cc4cc5c(cc4[C@]23C1)OCO5 13411665 NZMLLYZLUYBOGO-UGSOOPFHSA-N 309.321 2.338 0 1 DEAF biogenic O=C(O)C(=O)CC(=O)c1cccn1Cc1ccccc1Cl 13674043 WQRKNQYOZLJEPQ-UHFFFAOYSA-N 305.717 2.416 0 1 DEAF Cc1cccc(COc2ccc(-c3nnn(CCO)n3)cc2)c1 13744458 HJMZKALPKZHWES-UHFFFAOYSA-N 310.357 2.220 0 1 DEAF CC1(C)C[C@H](NC[C@@H]2CCCO2)c2cc(C(N)=O)ccc2O1 758468 RDHAFFZZZPQCTB-JSGCOSHPSA-N 304.390 2.156 0 1 DEAF CCCNC(=O)[C@H](C)n1c2ccccc2c2nc(=O)cc(C)n21 2947895 VTKZBOPDWANHDV-LBPRGKRZSA-N 312.373 2.045 0 3 DEAF C[C@@H](NC[C@H](O)Cn1nnnc1-c1ccccc1)c1ccccc1 6822679 BIUHECKZKPAGDH-PBHICJAKSA-N 323.400 2.052 0 1 DEAF Cc1csc2nc(=O)c(C(=O)N[C@H]3CCCC[C@H]3C)c(O)n12 100562840 BHMBIWIVSJEWIH-SCZZXKLOSA-N 321.402 2.079 0 3 DEAF NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1Cl 115309583 KRVBJEQIVDIUNS-UHFFFAOYSA-N 313.748 2.473 0 1 DEAF CCOC(=O)[C@@]1(C)CCCN(C(=O)COc2ccccc2)C1 61905543 PIHRDVXYRPHEPQ-KRWDZBQOSA-N 305.374 2.257 0 3 DEAF COc1cc(CCC(=O)C[C@H](O)C[C@@H](C)CCCO)ccc1O 2356770742 GVBOTRUFBAZAIZ-XJKSGUPXSA-N 324.417 2.452 0 1 DEAF C[C@@H]1ON(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)[C@@H]12 61924222 RQIYIVLITDSFPG-MVWHLILJSA-N 311.385 2.248 0 3 DEAF CC(C)C[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C 13416343 ZXMLGZPFSBKFTE-HZPDHXFCSA-N 313.401 2.082 0 1 DEAF biogenic CCCN1CCN(c2ncc(CCN(C)C(=O)CC)s2)CC1 40408678 VCRNHMMOFZJEFK-UHFFFAOYSA-N 324.494 2.086 0 1 DEAF CCSc1ccccc1CON1C(=N)N=C(N)NC1(C)C 45301934 WKUSGMRCGNHCCX-UHFFFAOYSA-N 307.423 2.121 0 1 DEAF COc1ccc(-c2nc(N)n(-c3ncnc4ccccc34)n2)cc1 653807553 MMZQQABYVRYLSC-UHFFFAOYSA-N 318.340 2.468 0 1 DEAF COC(=O)[C@](C)(O)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524999 ORRFNMUJBLOSIW-ROUUACIJSA-N 318.369 2.213 0 1 DEAF CCS(=O)(=O)NCCCc1nc2cccc(Cl)c2[nH]1 586943066 UQAXHAWKJKEXGX-UHFFFAOYSA-N 301.799 2.088 0 1 DEAF C[C@H]1Cn2c(=O)[nH]c3cc(N(C)C)cc(c32)CN1CC1CC1 5930150 JAPMWTTXDPMOLU-NSHDSACASA-N 300.406 2.010 0 1 DEAF CSc1cc(N2C[C@H](CNC(C)=O)OC2=O)ccc1C(C)=O 11524863 MIUSVGQEJMCWCQ-LBPRGKRZSA-N 322.386 2.072 0 1 DEAF CN(CCO)Cc1ccc(C(=O)c2ccc(O)c(F)c2)cc1 169307922 IOMGZABPJCYSCQ-UHFFFAOYSA-N 303.333 2.186 0 1 DEAF N=c1[nH]c2ccccc2cc1CCC(=O)NC[C@H]1CCCOC1 1857588786 IYIJWRSBXYFKBP-CYBMUJFWSA-N 313.401 2.123 0 1 DEAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)n1c(=O)[nH]c3ccc(F)cc31)C2 100649605 ZTIQUYUTAZNUAN-GHMZBOCLSA-N 319.336 2.079 0 1 DEAF CC1CCN(C(=O)c2ncn3c2c(=O)[nH]c2ccccc23)CC1 61922145 JSWMKGXXTFWNTO-UHFFFAOYSA-N 310.357 2.048 0 3 DEAF Cc1cc(Oc2cccc3[nH]ccc23)nc(N2CCNCC2)n1 84740310 FZUQNQWRASYUCE-UHFFFAOYSA-N 309.373 2.468 0 1 DEAF Cc1ccccc1Cn1nnc2c(-c3ccco3)nc(N)nc21 40861745 ZEXBXLMNEHIVEJ-UHFFFAOYSA-N 306.329 2.420 0 1 DEAF CCc1nc(C(=O)N[C@H](CO)COCc2ccccc2)cs1 82074319 WRVHNENVPZXHQD-CYBMUJFWSA-N 320.414 2.013 0 1 DEAF CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1 95565202 CMVNSKTYEHDHOI-LBPRGKRZSA-N 314.307 2.333 0 1 DEAF Brc1cccn2ncc(-c3nc4ncc[nH]c-4n3)c12 587006039 APOLARKDUPZKBF-UHFFFAOYSA-N 315.134 2.382 0 1 DEAF O=c1oc2ccccc2cc1-c1ccc2c(O)nc(O)nc2n1 587563061 PNANGTPACWRSMN-UHFFFAOYSA-N 307.265 2.209 0 1 DEAF COC(=O)c1ccc2nc(-c3cccc(N)c3C(=O)O)[nH]c2c1 587248341 NPBXFQMNKRBUJI-UHFFFAOYSA-N 311.297 2.297 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cnc[nH]1 587873252 WWRXQQRBEJCKDU-UHFFFAOYSA-N 300.293 2.500 0 1 DEAF N[C@@H](NO)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586987027 JFMKSXXVMRAJNE-KRWDZBQOSA-N 307.309 2.088 0 1 DEAF COC(=O)c1ccnc2[nH]c(Cc3sc(C)nc3C)nc12 587012938 VHTUMWGSENOUTD-UHFFFAOYSA-N 302.359 2.409 0 1 DEAF O=S(=O)(Cc1cccc(Cl)c1Cl)c1ccc(O)nn1 11536181 ZAIAVBMBDRUAAP-UHFFFAOYSA-N 319.169 2.463 0 1 DEAF Cc1cc(NC(=O)NC(C)C)ccc1OC[C@@H](O)CNC(C)C 169317363 GTPPPLZCUJXJJH-HNNXBMFYSA-N 323.437 2.263 0 1 DEAF O=c1[nH]nc(Cc2ccc(CNC3CC3)cc2)c2c1CCCC2 168187482 VXWXEVXSSUDAML-UHFFFAOYSA-N 309.413 2.492 0 1 DEAF Cc1nc2c(c(N(C)c3ccc(S(C)(=O)=O)cc3)n1)CCC2 1857755657 GQLWGBHQXMCRNE-UHFFFAOYSA-N 317.414 2.445 0 1 DEAF S=c1ncc(-c2cncc(-c3cnc(S)nc3)n2)c[nH]1 1654556 CRDRTRSSNGGNKW-UHFFFAOYSA-N 300.372 2.342 0 1 DEAF COc1ccc(CN2CCOC[C@@H](Oc3ccccc3)C2)cn1 2356287210 FDCJPPQZBXRQFJ-KRWDZBQOSA-N 314.385 2.370 0 1 DEAF O=C1C[C@H]2Cc3cc(-n4cnc5c4CCCC5)ccc3C2=NN1 29570446 YCTWZXGGKWVBIR-GFCCVEGCSA-N 306.369 2.147 0 1 DEAF CCOC(=O)c1cc(CSc2nc3ncccc3[nH]2)on1 20927691 RRHQMBCXOFBRKD-UHFFFAOYSA-N 304.331 2.415 0 1 DEAF Oc1nc(-n2nc3cc2Oc2ccc(F)cc2-3)nc2n[nH]cc12 587875398 KMZDVZKOEFQICE-UHFFFAOYSA-N 310.248 2.156 0 1 DEAF Nc1ccnc2[nH]c([C@H](N)Cc3c[nH]c4ccc(F)cc34)nc12 587175959 YQYHVOKELXYZRG-GFCCVEGCSA-N 310.336 2.403 0 1 DEAF CN1C=C[C@]2(NC[C@@H]3CC(=O)N(C)c4cccc2c43)C(Cl)=C1 963032818 TVBBIBVWNYVTSU-APPDUMDISA-N 315.804 2.475 0 1 DEAF N#Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1 146450034 WVXRMWSXRNMWLL-UHFFFAOYSA-N 320.308 2.416 0 1 DEAF O=C(O)/C=C\c1ccnc2c1NC(=O)c1cccnc1N2C1CC1 14943455 TZKKEXNPCUMKKH-UTCJRWHESA-N 322.324 2.441 0 1 DEAF COC(=O)N1C(=O)[C@@](c2ccccc2)(C(C)C)N1C(=O)OC 15924749 XTEUDLFCDXLLCT-HNNXBMFYSA-N 306.318 2.130 0 3 DEAF Cc1cnc(Nc2ccc(-c3nn[nH]n3)cc2)nc1OC(C)C 1857577479 IMTMUIGEYABQPF-UHFFFAOYSA-N 311.349 2.496 0 1 DEAF CC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2 6559625 IQRGQAFWVJWPKE-FQEVSTJZSA-N 309.778 2.246 0 3 DEAF CCCCNC(=O)[C@]1(C)CCN1C(=O)c1ccc2c(c1)CCO2 61908564 ZWWAHAVTEAXNFQ-SFHVURJKSA-N 316.401 2.142 0 3 DEAF COc1ccc(-c2nc(CN(C)CC(OC)OC)co2)cc1 72180537 WSCBOZDRKSWBPJ-UHFFFAOYSA-N 306.362 2.401 0 1 DEAF COc1ccc2ccc(=O)oc2c1C[C@H](OC(C)=O)C(C)(C)O 13334683 ACUXTFUJXCOKNG-AWEZNQCLSA-N 320.341 2.047 0 1 DEAF biogenic CC[C@@H](C)c1nc2nc(N3C[C@H](C)O[C@H](C)C3)ccc2[nH]c1=O 82231544 AQXCRYVNVYJQQC-UTUOFQBUSA-N 316.405 2.445 0 1 DEAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(N)=O 40676741 BLXUFWFNFRBFNQ-WFBMPGISSA-N 316.445 2.385 0 1 DEAF O[C@@]1(c2ccc(C3=NCCS3)cc2)CN2CCCC[C@@H]2CO1 473111612 ARZGBFIEJBCGKY-WBVHZDCISA-N 318.442 2.210 0 1 DEAF COc1cc2c3c(c1)O[C@@](CNC=O)(c1ccccc1)[C@@H](C2)C3=O 587428117 HOVYZZHUKFRXPV-KXBFYZLASA-N 323.348 2.084 0 1 DEAF C[C@H](O)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608835 MSLASORBJXONHD-RMLVOYDJSA-N 300.310 2.493 0 1 DEAF OC[C@@H](O)[C@@H](O)c1nc2ccc(Sc3ccccc3)cc2[nH]1 586892738 VQGSBHUZRSPXGQ-HUUCEWRRSA-N 316.382 2.101 0 1 DEAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccn(C)c(=O)c1 963636147 PWUFXGMOBGGAOI-BBATYDOGSA-N 314.385 2.026 0 1 DEAF Brc1cccc(-c2nnnn2-c2ccccn2)c1 1857592096 GXTSZSVGELUXJR-UHFFFAOYSA-N 302.135 2.487 0 1 DEAF CCOC(=O)c1cnc(NCCc2ccc(Cl)cc2)[nH]c1=O 143596440 RPDXSLHEPMUCGX-UHFFFAOYSA-N 321.764 2.255 0 1 DEAF COc1cc2c3c(c1OC)C1=CC[C@H](O)CC[C@@H](O1)C3=NCC2 18046773 CTANNMFQGGLVEE-WCQYABFASA-N 315.369 2.334 0 1 DEAF biogenic COC(=O)c1csc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167687029 UGNDSJASVGJBNN-UHFFFAOYSA-N 304.371 2.088 0 1 DEAF O=C(Nc1ccccc1)[C@H]1C[C@H]2CN(Cc3cccnc3)C[C@@H]1O2 1857576976 JWQLPRDNAJTXJL-BZSNNMDCSA-N 323.396 2.310 0 1 DEAF Oc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1 103255524 DUOYAQJOFYTACW-UHFFFAOYSA-N 308.341 2.234 0 1 DEAF O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCCCn1ccnc1 26377037 DWLFQJBTVRLEJV-UHFFFAOYSA-N 318.764 2.020 0 1 DEAF COC(=O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1 28094052 XIWDKKMLXLWQMI-VOAKCMCISA-N 307.733 2.021 0 1 DEAF COc1cc2sn(CCN3CCCC3)c(=O)c2cc1OC 29400099 UFOICJFWFSVXTR-UHFFFAOYSA-N 308.403 2.176 0 1 DEAF CCOC(=O)N1C(=O)[C@@H](CC)[C@H]1Oc1ccc(CC(=O)O)cc1 27633156 YOCKFPLVJHMVIB-IUODEOHRSA-N 321.329 2.044 0 1 DEAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1ccc2[nH]cnc2n1 223622276 IXXQOPSMJNSSSZ-AWEZNQCLSA-N 324.340 2.212 0 1 DEAF O=C(NC[C@@H]1CC[C@H]2[C@H](CN2Cc2ccccc2F)O1)C1CC1 95797310 ZUIPTVBLKBOPDJ-XIRDDKMYSA-N 318.392 2.084 0 1 DEAF N#CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 299835667 MIXWJGSHUABFQY-INIZCTEOSA-N 323.352 2.121 0 1 DEAF CN1CC[C@H]2[C@@H](C[C@@H](CN3CCCC3)N2c2nccs2)C1 299843506 SMOMDICIHTXCCV-KKUMJFAQSA-N 306.479 2.138 0 1 DEAF O=C(C1CCCC1)N1C[C@@]2(CCNC2)OCc2ccccc21 299852096 NIDVFOYEWZOUQH-SFHVURJKSA-N 300.402 2.472 0 1 DEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CO)C1CC1 587605987 COUUZJGSICCKCG-CRAIPNDOSA-N 312.321 2.495 0 1 DEAF CC(=O)O[C@@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3CCC(=O)[C@]31C)OC(=O)[C@@H]2C 13572734 SLDGZDXXRTZQAQ-SMQWPSIUSA-N 308.374 2.121 0 3 DEAF COc1cc2c(c(O)c1C)C(=O)[C@@H](c1ccc(O)cc1O)CO2 14761211 PGEJLQOKKPXIBE-LLVKDONJSA-N 316.309 2.479 0 1 DEAF biogenic COc1nc(OC)nc(N2CCC(Cc3ccccc3)CC2)n1 808249 WEKIRPVVTBBWFQ-UHFFFAOYSA-N 314.389 2.348 0 1 DEAF CCCNC(=O)c1nn2cc(Br)cnc2c1Cl 3141247 FHNFBQWBRSFWML-UHFFFAOYSA-N 317.574 2.285 0 3 DEAF CC[C@@H]1O[C@]2(C)C[C@H](S(=O)(=O)c3ccccc3O)C[C@@H]1O2 102962062 XLGHHQXPPCKHOR-HTUGSXCWSA-N 312.387 2.239 0 1 DEAF Cc1ncc2n1CCC[C@@H]2c1ccc(NS(C)(=O)=O)cc1 28763348 ONYDLGYJTMEFIT-CQSZACIVSA-N 305.403 2.489 0 1 DEAF CN1CCN(c2oc3ccc(Cl)cc3c(=O)c2C=O)CC1 28571670 PNAHZFRMOVROKD-UHFFFAOYSA-N 306.749 2.011 0 1 DEAF Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nccc3c12 64446652 LWIXHVXWWWGBCP-UHFFFAOYSA-N 305.341 2.104 0 1 DEAF N=C1NC(=O)C[C@@H](c2c[nH]c3cc(Br)ccc23)N1 45319907 MIXOUZMWMUNKTR-JTQLQIEISA-N 307.151 2.016 0 1 DEAF CN[C@@H]1CCN(c2nc(N)nc3c2CCC[C@@H]3c2ccccc2)C1 49114726 AWTCYYOBPHDYEC-HUUCEWRRSA-N 323.444 2.325 0 1 DEAF COc1cc2c(C)c(Br)c(=O)oc2c(C=O)c1O 221056979 YPDZLYQNCHSQOJ-UHFFFAOYSA-N 313.103 2.391 0 1 DEAF O=C(O)CSc1ncccc1-c1nc2cc(CO)ccc2[nH]1 586969656 YTCFVYUSAMCXLH-UHFFFAOYSA-N 315.354 2.294 0 1 DEAF COc1cc(C)c(N)c(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1 587249946 PZOWEJPEPKKDED-UHFFFAOYSA-N 324.340 2.460 0 1 DEAF COC(=O)[C@H]1[C@H](C)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440775 AXPWWYIJIHHFBB-FRGUTSHISA-N 316.353 2.401 0 1 DEAF CC(=O)N[C@@H](Cc1nc2c(N)ccnc2[nH]1)c1ccc(C)cc1 587216565 FSHNRDHNYHAWPN-AWEZNQCLSA-N 309.373 2.268 0 1 DEAF CS(=O)(=O)/C=C\c1nc2cc(F)cc(Br)c2[nH]1 586927795 WIMKJHLNYXLKDF-IHWYPQMZSA-N 319.155 2.480 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(C=C(C)N(C)CC1=O)CC2=O 587475152 JSADETMDLOQCTL-GOSISDBHSA-N 315.369 2.467 0 1 DEAF N[C@H](c1ccsc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587027493 RKLYWXNRPCQKQQ-CYBMUJFWSA-N 300.343 2.003 0 1 DEAF COCn1cc([C@H]2c3cc(OC)ccc3CCN2C(C)C)nn1 962096211 XQTMMIALCIEILN-QGZVFWFLSA-N 316.405 2.247 0 1 DEAF Cc1nc(C)c(/C=C/C(=O)N2CCC=C(Cl)C2=O)nc1C 1772583941 XAZAQCSIQYKFPW-VOTSOKGWSA-N 305.765 2.297 0 1 DEAF NCCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2 27322964 HMLLMSKLAANJGP-UHFFFAOYSA-N 303.369 2.120 0 1 DEAF CC(C)c1n[nH]cc1-c1ccnc(NC2CCN(C)CC2)n1 58633320 YVKZWLZGQQCODL-UHFFFAOYSA-N 300.410 2.496 0 1 DEAF in-vitro C[C@H](O)CCCC=CC=C[C@@H](O)C[C@H](O)CC=CC=CC(=O)O 2356501349 WMEUHKNFGLQJSN-GVDBMIGSSA-N 324.417 2.349 0 1 DEAF COc1ccc(NC(=O)[C@@]2(C)CCCN(C(C)=O)C2)cc1F 61902400 KLOGAIFIIVSNJA-INIZCTEOSA-N 308.353 2.421 0 3 DEAF OCCCO[C@H]1C[C@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21 84602912 COERJERNMASBMS-WYUUTHIRSA-N 322.796 2.218 0 1 DEAF CN(C)c1ncccc1-c1nc2nc(Br)c[nH]c-2n1 587196200 SJNAFXJMOQEFIL-UHFFFAOYSA-N 319.166 2.195 0 1 DEAF Cc1nc(N(C)C)ncc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 587195063 QRQBHZNINAQQLO-CYBMUJFWSA-N 311.349 2.118 0 1 DEAF COc1cc2c3c(c1)O[C@@](C)(c1ncc(F)cn1)[C@@H](C2)C3=O 587428777 QSCUEEKMZTZZCB-MEDUHNTESA-N 300.289 2.287 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(CCN3CCO[C@H]1C3)CC2=O 587480580 DFNRAYUALFFJCI-FUHWJXTLSA-N 317.385 2.153 0 1 DEAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cc3ccncc3[nH]1)NCC2 962924636 LBPUINLHUWDCTA-SFHVURJKSA-N 320.396 2.500 0 1 DEAF CCCCNc1nc(N)ncc1OCc1cc2ccccn2n1 145352923 KBDFWGQLJKINMO-UHFFFAOYSA-N 312.377 2.498 0 1 DEAF NC(=O)CCc1cccc(-n2c(C(N)=O)cc3ccccc32)c1 1857749422 WRCNXXILMGEHRY-UHFFFAOYSA-N 307.353 2.147 0 1 DEAF O=C(O[C@H]1CN2CCC1CC2)[C@H](CO)c1ccc(Cl)cc1 29412329 CYYBFCLLGHKJRN-CABCVRRESA-N 309.793 2.053 0 1 DEAF COc1cc(OC)c2ccc(=O)oc2c1C(=O)CC(C)(C)O 15257270 WFVZHQWTOGMIPX-UHFFFAOYSA-N 306.314 2.154 0 1 DEAF biogenic COc1c2c3c(c4c1OCO4)-c1ccccc1[C@H](O)[C@H]3NCC2 15265643 INJOIUDEEULGCE-GJZGRUSLSA-N 311.337 2.325 0 1 DEAF biogenic COc1ccccc1Cc1c(C)nc2nc(N)nc(N)c2c1C 45301924 OZOZLXDUUOOMNS-UHFFFAOYSA-N 309.373 2.405 0 1 DEAF CN[C@@H]1CCN(c2nc(N)nc3c2CCC[C@H]3c2ccccc2)C1 49114722 AWTCYYOBPHDYEC-CABCVRRESA-N 323.444 2.325 0 1 DEAF Nc1ccc2c3c(n(CCCO)c(=O)c2c1)-c1ccccc1[C@@H]3O 95554248 ODRBKAAIDQQMAQ-SFHVURJKSA-N 322.364 2.028 0 1 DEAF C/C=C/[C@@H]1C[C@H](C(=O)OCC)N[C@H]1[C@H](CC(C)C)NC(C)=O 96900207 ICKGVSPURGMUFF-OXENLOASSA-N 310.438 2.023 0 1 DEAF CCN(CC)c1nc2nn(C)cc2c2nc(-c3ccco3)nn12 95573410 UUWALMKJHYTCTG-UHFFFAOYSA-N 311.349 2.117 0 1 DEAF c1cncc(CO[C@H]2CN(Cc3ccco3)[C@H]3COC[C@@H]23)c1 299842456 GNRXHRXUURBOFS-IKGGRYGDSA-N 300.358 2.091 0 1 DEAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cnc(N)cc3[nH]2)cc1 587785909 POSZLPUSAHBVNS-NEPJUHHUSA-N 308.341 2.484 0 1 DEAF CS(=O)(=O)c1ccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2c1 587135056 RFHLDEJFOLVRQF-UHFFFAOYSA-N 323.324 2.494 0 1 DEAF COC(=O)c1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[nH]1 587438727 QGHJHNUFBZDGLE-HWPZZCPQSA-N 313.309 2.299 0 1 DEAF COC(=O)[C@@H]1COC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587530192 BKJDJXWIZVQXSU-KBXCAEBGSA-N 316.353 2.089 0 1 DEAF CC1=NC2(CCN(C)CC2)C(=O)N(c2c(C)cccc2C)C1=O 1857576611 UOZGZTQNYJCRFH-UHFFFAOYSA-N 313.401 2.102 0 1 DEAF COc1cccc(C(=O)Nc2ccc(C(=N)N)c(F)c2)c1O 1857616730 XNMJTQFLJFBFHY-UHFFFAOYSA-N 303.293 2.076 0 1 DEAF O=C(O)CCCC[C@@H](O)[C@H](O)CCCCCCCCCO 2356425874 LPWGTPCEMCUULF-HUUCEWRRSA-N 304.427 2.466 0 1 DEAF CO[C@@H]1C=C[C@](C)(O)C=CC(=O)O[C@H](C)[C@H](C)C[C@H](O)C=C1C 2356437760 GZJQDFBTMCOBJG-NDOBWRGRSA-N 324.417 2.144 0 1 DEAF COc1cc2c(cc1O)[C@H](O)[C@H](c1ccc(O)cc1OC)CO2 2356734843 ZKDBSTVLJNGZAJ-SJCJKPOMSA-N 318.325 2.325 0 1 DEAF COc1ccc2c3c1O[C@@H]1[C@@H](OC)CC=C4[C@@H](C2)N(C)CC[C@]431 504333700 PIILEVDVSADGMN-MWLKLMTCSA-N 313.397 2.299 0 1 DEAF biogenic Cc1cn(Cc2ccc(-c3ccccc3F)o2)c(=O)[nH]c1=O 73160942 DXIWCHZOUXJGNS-UHFFFAOYSA-N 300.289 2.292 0 1 DEAF CC(=O)O[C@@H]1C=C2CCN(C)[C@@H]2[C@H](c2ccccc2C(=O)O)C1 14928818 GSIMSPGRWYRESN-COXVUDFISA-N 315.369 2.434 0 1 DEAF biogenic COC(=O)[C@H]1[C@@H](C(=O)NCCCc2ccccc2)[C@@H]2C=C[C@H]1C2 195351448 JPZIIDWLXKLHRX-LTIDMASMSA-N 313.397 2.347 0 1 DEAF O=C(NCCc1ccccc1)C1=CCC[C@H]1C(=O)N1CCCC1 40584818 RTJKEPJTIZMJHX-QGZVFWFLSA-N 312.413 2.304 0 1 DEAF NCCOc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F 224547539 HEMYPQPNTKJOSA-UHFFFAOYSA-N 302.353 2.470 0 1 DEAF C[C@H](CCC(=O)O)Cc1nc2nc(Br)c[nH]c-2n1 587961513 UJNUGVIOFSZBPD-ZCFIWIBFSA-N 313.155 2.110 0 1 DEAF CCc1ccc(NC(=O)Cc2ccc3c(O)nc(O)nc3n2)cc1 587555125 OBBGPKCFXULOOL-UHFFFAOYSA-N 324.340 2.180 0 1 DEAF O=S(=O)(/C=C\c1nc2ccnc(O)c2[nH]1)c1ccccc1 586924235 MIZOQARDJBANNM-CLFYSBASSA-N 301.327 2.108 0 1 DEAF O=C(O)c1cccnc1SCc1nc2ccc(CO)cc2[nH]1 586969782 ZVSNSLBYOPTZJV-UHFFFAOYSA-N 315.354 2.441 0 1 DEAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(O)C2)N1 587833603 ONEGEIYAXQQTSI-LHROUJJASA-N 300.171 2.472 0 1 DEAF CC(=O)c1c([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cnn1C 587389770 CPVXUNHAPUWGDT-KRWDZBQOSA-N 313.357 2.394 0 1 DEAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cn3ccccc3n1)NCC2 962922651 FSMFEHHBSRIZGI-GOSISDBHSA-N 320.396 2.271 0 1 DEAF Cc1ccc(-c2cnnc(N3CCC[C@H]3c3nonc3C)n2)o1 12430587 IFYNHEKDWYECDT-LBPRGKRZSA-N 312.333 2.473 0 1 DEAF O=C(O)[C@H]1[C@@H]2c3ccccc3C(=O)[C@@]1(C(=O)O)c1ccccc12 1621910 PJNAHQDXNCOGAI-HBUWYVDXSA-N 308.289 2.052 0 1 DEAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2 2356300088 ASIFYASGCITDEV-VNHYZAJKSA-N 316.401 2.266 0 1 DEAF Nc1nc(-c2cccc(CO)c2)cc2nc(-c3ccco3)nn12 28116366 PZEWPXMEDKMEQJ-UHFFFAOYSA-N 307.313 2.126 0 1 DEAF O=C1N=C(NC23CC4CC(CC(C4)C2)C3)OC12CCOCC2 28824002 XRXMHWIGTLVZGF-UHFFFAOYSA-N 304.390 2.007 0 1 DEAF C[C]1C=CC(O)=C(CCc2ccc(O)c(S(=O)(=O)O)c2)N1 2356861820 CNRGLNFDCKTJRE-UHFFFAOYSA-N 310.351 2.052 0 1 DEAF CN1O[C@](C)(CC(=O)NC2CC2)N=C1c1cccc(Cl)c1 74374180 AGDAQYHMOJAUGW-OAHLLOKOSA-N 307.781 2.349 0 3 DEAF CCCN1C(=O)CCS[C@H]1c1ccc(S(C)(=O)=O)cc1 71295733 ZAJCFIDMYFWECY-AWEZNQCLSA-N 313.444 2.464 0 1 DEAF CO/C(=C\c1ccc(O)cc1)C(=O)NCCc1ccc(O)cc1 45365334 DTSCCJHFAUDOKV-ATVHPVEESA-N 313.353 2.444 0 1 DEAF C[C@@H]1CCCCN1c1nc(N2CCOCC2)c2ncccc2n1 49110019 JKPJJYBSHSSOJJ-CYBMUJFWSA-N 313.405 2.240 0 1 DEAF CC(C)[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O 45254445 BNYWBSPWOHMZNE-JTQLQIEISA-N 322.748 2.433 0 1 DEAF Cc1cc(-c2nnc3ccc(-c4ccc(C(=O)O)cc4)nn23)[nH]n1 82060607 YKRHCDZSPGANAX-UHFFFAOYSA-N 320.312 2.188 0 1 DEAF O=C(NCCC1=CCCCC1)c1c(O)nc2sccn2c1=O 96298835 OKQJIMUFCRDPLN-UHFFFAOYSA-N 319.386 2.082 0 1 DEAF NS(=O)(=O)c1ccc2[nH]c(-c3cc4c(s3)CCC4)nc2c1 587036659 IUAZWERDFQMMHR-UHFFFAOYSA-N 319.411 2.428 0 1 DEAF Brc1cnc2c(-c3nc4cnccc4[nH]3)cnn2c1 587009024 RYTAWGNODVQSJX-UHFFFAOYSA-N 315.134 2.430 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1ccc4ncnn4c1)[C@@H](C2)C3=O 587434970 AOJSKZJTZZJOLR-SJCJKPOMSA-N 307.309 2.227 0 1 DEAF Cc1c(NC(N)=O)cccc1-c1nc2ccc(C(N)=O)cc2[nH]1 587239374 JTDAVVRNWUOREU-UHFFFAOYSA-N 309.329 2.128 0 1 DEAF COc1ccc(C=O)c2cc(-c3nc4c(O)ncnc4[nH]3)oc12 586904148 QMDWQEUXHZXPCW-UHFFFAOYSA-N 310.269 2.293 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4ccccc41)[C@@H](C2)C3=O 587439545 KYGUQOYNCQZCFZ-KPZWWZAWSA-N 307.305 2.290 0 1 DEAF CCOC(=O)c1ccccc1-c1ccc2c(O)nc(O)nc2n1 587558532 AJVHCCABCFRJQG-UHFFFAOYSA-N 311.297 2.280 0 1 DEAF Nc1ccc2c3c([nH]c2c1)-c1nc2nc(O)nc(O)c2cc1CC3 587556833 ZVWAUVLZLVDDEV-UHFFFAOYSA-N 319.324 2.265 0 1 DEAF CN1C(=O)C[C@@H]2CN[C@]3(CCc4ncc(O)cc43)c3cccc1c32 963038616 WTOAFUZANPZZQY-NSPYISDASA-N 321.380 2.030 0 1 DEAF O=C1c2ccccc2C2=NC(=S)N[C@@H](c3cccc(CO)c3)[C@@H]12 169726061 JYJNNRRYVHDWRB-CABCVRRESA-N 322.389 2.410 0 1 DEAF C[C@H](O)c1ccccc1-c1nc(=N)[nH]c(=NCc2ccccc2)[nH]1 1857588032 DEVOVYHTORALFY-LBPRGKRZSA-N 321.384 2.038 0 1 DEAF BrC1=CN2NC(c3cc4ccccc4[nH]3)=N[C@@H]2N=C1 1857749169 ZSZMWZYFJNKFPQ-ZDUSSCGKSA-N 316.162 2.339 0 1 DEAF CC(C)=CCc1cc(C=CC(=O)O)ccc1OS(=O)(=O)O 2356476310 AVUZOEYGJPUQDM-UHFFFAOYSA-N 312.343 2.475 0 1 DEAF COC(=O)N[C@@H](c1cccc(C)c1)[C@@]1(C(=O)OC)CCCC1=O 7992453 MVBCUYWFYQDDSF-WMLDXEAASA-N 319.357 2.305 0 1 DEAF CCOc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cn1 113237763 FDFKXEWPSUOWJQ-UHFFFAOYSA-N 323.360 2.362 0 1 DEAF Cc1ccc2nc3n(c2c1)[C@H](CNC(=O)NC(C)C)COC3 2356651748 AJXWRSFLPABJEE-GFCCVEGCSA-N 302.378 2.124 0 1 DEAF CCCc1nc(C)c2c([S@@](C)=O)nc3ccc(OC)nc3n12 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CCOC(=O)CN1c2ccccc2N(C)C(=O)c2cccnc21 5844030 AASJIDSEQRFGHQ-UHFFFAOYSA-N 311.341 2.373 0 1 DEAF O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1N/C=C1\C=Nc2ccccc21 104016597 XAQUQEUJMZRMKN-KVXSZQCVSA-N 319.364 2.445 0 3 DEAF CC(=O)S[C@H](C)C(=O)N1[C@H](C(=O)O)C(C)(C)SC1(C)C 27891319 XYRCIJOHOZMEBP-VXNVDRBHSA-N 319.448 2.198 0 1 DEAF C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccon4)cc3c21 28901919 SVWGBKUPNDCMTC-MRVPVSSYSA-N 310.313 2.255 0 1 DEAF COc1cc2c(cc1OC)[C@@H]1[C@H](CC=C3CN(C)C[C@@H]31)OC2=O 2356485334 BMVSOVRMLPDGLZ-ZQIUZPCESA-N 315.369 2.218 0 1 DEAF CC(C)(C)[C@@H]1C[C@H](O)[C@@H]([C@@H](O)C=Cc2ccccc2)C(=O)O1 2356703278 VDEPJOPRTGQGOG-YHUYYLMFSA-N 304.386 2.399 0 1 DEAF NC(=O)CCn1cnc2scc(-c3cccs3)c2c1=O 32537150 FFDRAXMKWHLTLU-UHFFFAOYSA-N 305.384 2.062 0 1 DEAF COc1cc([C@H](Cc2ccc(F)cc2)NC(C)=O)oc(=O)c1 1911584270 AWGYWYNXCFDQOP-AWEZNQCLSA-N 305.305 2.207 0 1 DEAF CC(C)(C)c1ccccc1OC1CN(C(=O)C2(C(=O)O)CC2)C1 96177564 XLYWLYSWWOCKHN-UHFFFAOYSA-N 317.385 2.439 0 1 DEAF CC[C@H](CO)Nc1nc(Nc2ccccc2)c2ncn(C)c2n1 95558997 DOSMNDVLJYSLSX-LLVKDONJSA-N 312.377 2.290 0 1 DEAF CCc1nc(N2CCC[C@@](CCCOC)(C(=O)O)C2)ncc1C 91950615 YISHNEAROKHCLD-KRWDZBQOSA-N 321.421 2.445 0 1 DEAF CCCc1c(O)ccc2c1O[C@@]1(CC(=O)NC[C@@H]1C)CC2=O 587487371 VJGRCUJSXMQJPT-DYZYQPBXSA-N 303.358 2.205 0 1 DEAF O=C(NCc1ccco1)n1ncc2ccc(Cl)cc2c1=O 587653092 PUNOIPOLOOEXFK-UHFFFAOYSA-N 303.705 2.401 0 1 DEAF Nc1nccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12 587042383 SXRFGEHMIARTAY-CHWSQXEVSA-N 311.414 2.486 0 1 DEAF COC(=O)c1ccc2nc(C[S@@](=O)CC3CC3)[nH]c2c1OC 586960174 ULDYMERTBSJUDW-QFIPXVFZSA-N 322.386 2.017 0 1 DEAF COC(=O)[C@@H]1CSCC[C@@]12NCCc1cc(C)c(F)cc12 962378643 UCWDRIUURMCTHX-BBRMVZONSA-N 309.406 2.401 0 1 DEAF CN1C(=O)C[C@@H]2CN[C@@](C)(c3cccnc3O)c3cccc1c32 963017366 CLGWPMCCOGYPFL-ADLMAVQZSA-N 309.369 2.104 0 1 DEAF O=C(O)c1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)O)cc1 5731114 VOKVCOKHKXLBPC-LFSVMHDDSA-N 303.314 2.070 0 1 DEAF C[C@@H](O)c1ccn(S(=O)(=O)c2cc(Cl)ccc2N)c1 6494466 XNJNLJHFXMQMFL-MRVPVSSYSA-N 300.767 2.014 0 1 DEAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(C)cc1 2356300578 QMRXBISRTQUWQM-OWCLPIDISA-N 322.474 2.394 0 1 DEAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CN1CCNCC1)O2 22934149 GTJPLTNQCUVJMB-GOSISDBHSA-N 304.434 2.306 0 1 DEAF O=C(N[C@H]1CN(Cc2ccccc2)C[C@H]2CCCO[C@@H]12)C1CC1 299841780 JZCLUHGJPZZPCG-FGTMMUONSA-N 314.429 2.192 0 1 DEAF COc1cc(-c2nc3ncc[nH]c-3n2)nn1-c1ccccc1F 587155744 GKHSVSKKQDSCSK-UHFFFAOYSA-N 310.292 2.305 0 1 DEAF COc1cccc(C[C@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)c1 1772610133 LGDWSGQDAWEKPG-KPZWWZAWSA-N 317.385 2.361 0 1 DEAF O=C1N[C@H](C(=O)O)[C@@H](c2ccc(OCc3ccccc3)cc2)O1 5823042 OZQKCVAKLCDLFD-LSDHHAIUSA-N 313.309 2.500 0 1 DEAF COC(=O)[C@@H]1C[N@]1[C@@H](CC(C)C)C(=O)OCc1ccccc1 1857575679 LRRRCAOYLQZAKO-RLFYNMQTSA-N 305.374 2.002 0 1 DEAF CC1=C[C@H](O)[C@@H]2C[C@H](CO)C[C@H](C)[C@@H]2[C@H]1C=CC=CC(=O)O 2356416181 KUVSXNIEVWRYCQ-SRFBJZQXSA-N 306.402 2.391 0 1 DEAF CCOC(=O)[C@@H](NC(=O)NCc1ccc(F)cc1)C(F)(F)F 3103140 ACOXBLKYCWQGBU-SNVBAGLBSA-N 322.258 2.119 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)c1cccc(F)c1 27727000 HSEOJPROQPVZIC-SECBINFHSA-N 313.350 2.159 0 1 DEAF C[C@H]1C[C@@](O)(CO)C[C@H]2C=C[C@@H](C)[C@@H](C=CC=CC(=O)O)[C@H]12 2356463547 DKQRVRCWGGSXND-LMWURNKKSA-N 306.402 2.391 0 1 DEAF CCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccc(C)cc1 27410431 REIVVQJCBJKPKB-PUENXVRKSA-N 305.418 2.427 0 1 DEAF CC1(C)C(=O)N[C@@H](c2ccc(NC(=O)CN)cc2)c2ccccc21 33823797 VRYVDCLHZOXSKE-KRWDZBQOSA-N 323.396 2.081 0 1 DEAF CO[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@@H](O)[C@H](C)[C@]21C 86010707 JCGMJARSAZGXHM-UGAFNUOVSA-N 310.390 2.034 0 1 DEAF in-man O=C(c1ccc(O)cc1)N1C[C@H]2CCN(c3cccnc3)C[C@@H]2C1 299841992 HLZYQTWVMZIHOK-HZPDHXFCSA-N 323.396 2.386 0 1 DEAF CC(=O)NC1(c2nc3ccc(C(=N)N)cc3[nH]2)CCC(C)CC1 587233881 FSMHYFDKRRRACN-UHFFFAOYSA-N 313.405 2.388 0 1 DEAF Cn1ncnc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580762 JFOUGMPGXKRUMV-BBRMVZONSA-N 323.308 2.224 0 1 DEAF CCS(=O)(=O)c1cccc(Cc2nc3cnccc3[nH]2)c1 586920965 ASKSJZDIANPAQU-UHFFFAOYSA-N 301.371 2.342 0 1 DEAF C=CC[C@@]12OC[C@H]3C[C@@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O 167653187 XXEGDAJKQJAIGL-KHGIDLIESA-N 308.333 2.491 0 1 DEAF COc1cc(-c2cnnc(NCC3CC3)n2)cc(OC)c1OC 11934098 DHHQWWPZTNINMY-UHFFFAOYSA-N 316.361 2.386 0 1 DEAF COc1cc2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 13759734 MNXRUIQNTHOCRR-YCRREMRBSA-N 306.314 2.425 0 1 DEAF Cc1ccn2c(O)c(C(=O)N[C@H]3CCCC[C@H]3C)c(=O)nc2c1 16689962 KERJKPIQLXSZRN-NEPJUHHUSA-N 315.373 2.017 0 3 DEAF O=C1Nc2n[nH]c(=S)n2NC12c1ccccc1-c1ccccc12 17250802 CNUSVQAACORKOK-UHFFFAOYSA-N 321.365 2.360 0 1 DEAF CN1C(=O)CN(c2cc3c(-c4ccccc4)n[nH]c3cn2)C1=O 205243223 AHWQQJHQLQVNAY-UHFFFAOYSA-N 307.313 2.023 0 1 DEAF Cc1occ(O)c(=O)c1C(=O)NCCc1c[nH]c2ccccc12 1857591743 CLPZQPMYBVCJBG-UHFFFAOYSA-N 312.325 2.108 0 1 DEAF COc1ccc(NC(=O)COC(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)cc1 3240408 QSUBLOSXEHSKHX-YWPYICTPSA-N 301.342 2.389 0 1 DEAF COc1cc(OC)nc(Oc2cccc(C(C)=O)c2C(=O)O)n1 103190694 OHJWTHRIIRUPAX-UHFFFAOYSA-N 318.285 2.187 0 1 DEAF COc1cc(C[C@@H](C)N)c(OC)cc1[125I] 100057092 BGMZUEKZENQUJY-IZVDBFGYSA-N 319.159 2.198 0 1 DEAF in-vitro CCCNS(=O)(=O)N[C@@H]1[C@H]2CC[C@@H]1Cc1ccccc1C2 101047936 PZOPLWFFHZYNSY-ZSHCYNCHSA-N 308.447 2.014 0 1 DEAF C[C@](O)(C(=O)Nc1cc(C(=O)O)ccc1Cl)C(F)(F)F 26295606 FCBMGQQJPPGOEJ-JTQLQIEISA-N 311.643 2.290 0 1 DEAF c1cncc(OC[C@@H]2CNCCN2c2nc3ccccc3o2)c1 114573942 OIZPYIZBDYGMNM-ZDUSSCGKSA-N 310.357 2.080 0 1 DEAF COc1cccc(NC(=O)[C@]2(C)CCN2C(=O)CC2CC2)c1 61905384 YZZGAIUQKJMDNL-KRWDZBQOSA-N 302.374 2.425 0 3 DEAF CCNC(=O)[C@@H]1CCCN(C(=O)c2cc(F)cc(F)c2)CC1 61927558 XFBCIEYRNJOSFS-LLVKDONJSA-N 310.344 2.343 0 3 DEAF OCCNc1ccnc(Nc2ncc(-c3cncnc3)s2)c1 34836641 LELCYHLXNZROSN-UHFFFAOYSA-N 314.374 2.143 0 1 DEAF Fc1ccccc1-c1csc(-n2cc(-c3nn[nH]n3)cn2)n1 473135319 HMSXYYYTWGQSCT-UHFFFAOYSA-N 313.321 2.315 0 1 DEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C=COCC2=O 587618210 SIQBYLWXUMMQDK-YJBOKZPZSA-N 324.288 2.206 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cccc(C(N)=O)c1)[C@@H](C2)C3=O 587433761 VYGNMDHNCFMSLZ-GUYCJALGSA-N 309.321 2.283 0 1 DEAF CCCc1c(O)ccc2c1OC1(CCN(C=O)CC1)CC2=O 587475064 LMOLRMATBNFVPW-UHFFFAOYSA-N 303.358 2.301 0 1 DEAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(C)cnc2[nH]1 587230513 HKPHMKOWCAQTRS-QWHCGFSZSA-N 316.405 2.303 0 1 DEAF CCOC(=O)c1ccc2[nH]c(-c3c(N)cncc3OC)nc2c1 587254897 XVMLBZWTOAEWOS-UHFFFAOYSA-N 312.329 2.392 0 1 DEAF CN1C(=O)C[C@@H]2CNC3(CCC(CO)CC3)c3cccc1c32 963036736 VBWBTQLOADCYJW-YNAXMUEKSA-N 300.402 2.118 0 1 DEAF CCOCCOCc1cc([C@H](O)CNC(C)(C)C)ccc1O 169330619 ICGNPVBXDNIQPZ-MRXNPFEDSA-N 311.422 2.367 0 1 DEAF CCOC(=O)C1=C(C)N(C)C(=S)N(C)[C@@H]1c1cccc(O)c1 1857640657 UCSAWEVZVGYKOG-CQSZACIVSA-N 320.414 2.433 0 1 DEAF O=C1N(Cc2ccccn2)C[C@@H]2CN(Cc3ccccc3)CCN12 2356288020 UIBUFQUZCVLMDZ-SFHVURJKSA-N 322.412 2.204 0 1 DEAF CCC[C@@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 2356774394 WLUFLZKWKCYFBT-UKRRQHHQSA-N 310.390 2.205 0 1 DEAF COC1=CC=CC2=C(OC)C3=C(O[C@H](C(C)(C)O)C3)N(C)[C@H]12 2356838180 LQYDTLOKBTXHDS-KBPBESRZSA-N 305.374 2.072 0 1 DEAF COC(=O)c1c(C)n(O)c2cc(Cl)c(Cl)cc2[n+]1=O 139305572 ITGMDOPBWCATTD-UHFFFAOYSA-N 304.109 2.195 0 1 DEAF CC(C)NC(=O)[C@@]1(C)CSCC(=O)N1Cc1cccs1 199231092 HUXOUNMGDPWUNE-CQSZACIVSA-N 312.460 2.107 0 3 DEAF CC1(C)NC(=N)NC(=N)N1OCCc1cccc2ccccc12 45227238 AOAAXJGEMZYGCB-UHFFFAOYSA-N 311.389 2.414 0 1 DEAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(F)c(F)cc3[nH]2)c1 587259398 DTDZAOKMRRMFMR-LBPRGKRZSA-N 316.311 2.183 0 1 DEAF CCOC(=O)Cc1nc2c(Br)cnc(Cl)c2[nH]1 587777824 ZJHNSGNAKIPQEG-UHFFFAOYSA-N 318.558 2.479 0 1 DEAF C[C@@H](F)[C@@H](N)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587124287 MNUGMXNLLPNFIC-SPGJFGJESA-N 316.130 2.381 0 1 DEAF CCOC(=O)N1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587395492 NCBLYFWOGCZKGS-MRXNPFEDSA-N 304.346 2.143 0 1 DEAF NS(=O)(=O)c1c[nH]c(-c2nc3cc4ccccc4cc3[nH]2)c1 586929742 IAOYQCSPPBQJOV-UHFFFAOYSA-N 312.354 2.359 0 1 DEAF COC(=O)[C@H]1C(=O)OC(C)(C)[C@H]1[C@@H](C)C(=O)c1ccccc1 12383221 GKFCOOTYWRPLRI-WXHSDQCUSA-N 304.342 2.246 0 1 DEAF O=C(CN1C[C@H](c2ccccc2)CC1=O)NCCc1ccccc1 4924389 QIWWBYRZEUFRBF-GOSISDBHSA-N 322.408 2.361 0 1 DEAF CC[C@H](C)[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100387207 OVVMQLWSQLXCID-BONVTDFDSA-N 317.389 2.485 0 1 DEAF endogenous,in-vitro O=c1[nH]c(OCCCOc2ccccc2F)nc2ncccc12 58583730 PLXIDKVCFFNYLN-UHFFFAOYSA-N 315.304 2.305 0 1 DEAF CC=CC(C)=C[C@H](C)C(=O)C[C@H]1C[C@@H](CC(N)=O)CC(=O)O1 2356597382 FFZDOSTVPSVWNB-MELADBBJSA-N 307.390 2.301 0 1 DEAF CC[C@@H]1C=C(C(=O)N[C@H](C(=O)O)[C@H](C)CC)[C@@H]2CC[C@@H](O)[C@@H]2C1 2356795647 MICLDTZEBPLQFX-CVZQHSHTSA-N 323.433 2.345 0 1 DEAF O=c1[nH]c2c(n3ccnc13)Cc1cc(Br)ccc1-2 27654742 DEXKPNCMGOXVDS-UHFFFAOYSA-N 302.131 2.356 0 1 DEAF COC(=O)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(C)C 6256801 QSTOERRKXZGKND-OAHLLOKOSA-N 317.389 2.207 0 1 DEAF biogenic CCOC(=O)c1cncn1Cc1cc(OC)c(OC)c(OC)c1 45299548 LHVVKRDOPBDIFU-UHFFFAOYSA-N 320.345 2.134 0 1 DEAF Fc1c(Br)ccc2nc(CC3OCCO3)[nH]c12 586907549 HIXNSSLKIPNXSU-UHFFFAOYSA-N 301.115 2.380 0 1 DEAF COC(=O)c1cc(Cl)c2[nH]c([C@H](O)C3CCOCC3)nc2c1 586914170 VHNTVHSGEJKTGT-CYBMUJFWSA-N 324.764 2.463 0 1 DEAF Cc1oc2c(c1-c1nc3c(O)nc(S)nc3[nH]1)C(=O)CCC2 586902614 APXKINFDNFTLIN-UHFFFAOYSA-N 316.342 2.435 0 1 DEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(Cl)nc2[nH]1 587256892 TXKSXVIANUORJL-MRVPVSSYSA-N 310.785 2.213 0 1 DEAF Cn1c(=O)cc(OCCCC(=O)N2CCCC2)c2ccccc21 5067532 CWNQAPOYLREPTK-UHFFFAOYSA-N 314.385 2.320 0 1 DEAF CCCCNC[C@H](O)COc1cc(C(=O)O)ccc1Cl 5821325 IZPPAHZRVDTEHO-NSHDSACASA-N 301.770 2.168 0 1 DEAF world CC1=C[C@]2(C)O[C@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3[C@H]2N=C1 169342762 NULHMWKTFNYPIV-UWTXTQQISA-N 324.380 2.289 0 1 DEAF Cc1ccn2cc(CCNC(=O)COc3ccccc3)nc2c1 4248456 YIBCDRFNDAMRLH-UHFFFAOYSA-N 309.369 2.380 0 3 DEAF COCCNC(=O)CCCc1cc(-c2ccc(OC)cc2)on1 4937965 SWJAFBYSGKVWRR-UHFFFAOYSA-N 318.373 2.436 0 1 DEAF CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(C(C)=O)c(C)oc2c1 28709382 FRTFMWQEKZZHCF-UHFFFAOYSA-N 318.281 2.155 0 1 DEAF CC(=O)N1[C@@H]2CN(C)C[C@H]1[C@H]2c1ccc(Br)cc1 100084213 JGMYORAZLUMVBN-WDNDVIMCSA-N 309.207 2.077 0 1 DEAF Cc1ccc([C@H](CN)Nc2ncnc3c(C(N)=O)cccc23)cc1 114346126 QVHGKNYBLQTWEC-HNNXBMFYSA-N 321.384 2.149 0 1 DEAF COC(=O)C[C@@]12CC[C@@H](O1)[C@](C)(CCC[C@@H](C)CO)OC2 27875948 SZEAVYCUSNAAHE-LUYZLQTOSA-N 300.395 2.055 0 1 DEAF CCOc1ncnc2c1ncn2C[C@@H]1C[C@H](CO)c2ccccc21 28635931 VKIDVDHMERVSMO-QWHCGFSZSA-N 324.384 2.488 0 1 DEAF COc1ccc(N)c(C[S@](=O)c2nc3ccccc3[nH]2)c1 28229017 QTLUGZJTJPWTOA-OAQYLSRUSA-N 301.371 2.462 0 1 DEAF CC(=O)O[C@]12C(=O)C[C@@H]3CCC[C@H](C)[C@]3(C)[C@@H]1OC(=O)[C@@H]2C 2356751623 YYMLSDZZIONHQX-LEYIDGPXSA-N 308.374 2.265 0 1 DEAF CNc1ncccc1Nc1cc(=O)n2c3cccnc3n(C)c2c1 73280536 KDZTZNGSSHJYPS-UHFFFAOYSA-N 320.356 2.367 0 1 DEAF CNc1nc(NC[C@@H]2CCCO2)nc2cc(OC)c(OC)cc12 82132105 RBMXXQKSXARYLO-JTQLQIEISA-N 318.377 2.280 0 1 DEAF Cc1nn(C)c2ncc(C(=O)NCc3ccccn3)c(Cl)c12 49066699 ICQNSTSOTOXDQL-UHFFFAOYSA-N 315.764 2.255 0 1 DEAF Oc1ccc([C@@H]2C[C@@H](O)c3c(cc4c(c3O)OCO4)O2)cc1 238773253 IACPLVRRLSRKDF-MNOVXSKESA-N 302.282 2.384 0 1 DEAF COC(=O)c1ccnc2[nH]c([C@@H]3COc4ccccc4O3)nc12 586918173 KPLZSNLTXGSKRV-LBPRGKRZSA-N 311.297 2.257 0 1 DEAF Cn1cccc1C(=O)N1C[C@H]2C(c3ccc(F)cc3)=NO[C@H]2C1 74379051 KDHWHRAXKGIURX-HIFRSBDPSA-N 313.332 2.039 0 1 DEAF c1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)nc1 219040094 DVHZJSVERMNRTN-UHFFFAOYSA-N 308.389 2.374 0 1 DEAF COC(=O)[C@@H]1C=CCON2CCc3c(n(C)c4ccccc34)[C@H]12 5580052 WEMIBVKMTXTFDF-PBHICJAKSA-N 312.369 2.368 0 1 DEAF O=c1[nH]c(NCc2ccc(Br)cc2)nc2[nH]ncc12 13518210 RCJFOUIDQGLKIF-UHFFFAOYSA-N 320.150 2.021 0 1 DEAF CCCCO[C@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21 4155565 KNYPSITXAJZDKY-VJTDZRGJSA-N 316.394 2.200 0 1 DEAF CCCS(=O)(=O)N1CCC(n2c(C)nc3cccnc32)CC1 8599182 QIIINGPLVSDBDI-UHFFFAOYSA-N 322.434 2.116 0 1 DEAF O=C(NCc1cccnc1)C1=C(O)CCn2c1nc1ccccc12 100039956 HONMKIHOIFWVSM-UHFFFAOYSA-N 320.352 2.421 0 1 DEAF CC(=O)NCn1cc(-c2ccc(C3CCOCC3)cc2)c(=O)o1 28470685 XFMOFZMRXFBQKC-UHFFFAOYSA-N 316.357 2.096 0 1 DEAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N(C)C)cc1OC 2356681245 NHJKLRWPKOLJEA-SECBINFHSA-N 320.345 2.114 0 1 DEAF Cn1cnc2c(NCCCO)nc(-c3cccc(Cl)c3)nc21 49112475 RADWHJYATLQJDP-UHFFFAOYSA-N 317.780 2.478 0 1 DEAF C/C=C1\CN2[C@H]3C[C@@]45c6cccc(OC)c6N[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@@H]5O 238737284 HTETYMBEAKZXSG-FGUDERPCSA-N 324.424 2.141 0 1 DEAF CC(=O)NC1(c2nc3cc(N)c(N)cc3[nH]2)CCC(C)CC1 587234150 HBEDPUCSCBLQHZ-UHFFFAOYSA-N 301.394 2.269 0 1 DEAF Oc1nccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c12 587171833 SXPBRVOQJQRZKG-UHFFFAOYSA-N 301.277 2.260 0 1 DEAF CC(=O)c1c([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cnn1C 587389771 CPVXUNHAPUWGDT-QGZVFWFLSA-N 313.357 2.394 0 1 DEAF COc1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2n1 587129415 YOPNBKSMCSLNCX-UHFFFAOYSA-N 317.259 2.009 0 1 DEAF COC(=O)C[C@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445482 ZKJFKHQLUBQJHR-SJKOYZFVSA-N 304.342 2.401 0 1 DEAF Cc1cc2c(cc1C)[C@@]1(CCO2)N[C@H]2Cc3c1ccnc3C2=O 963289241 KFFMVWPLVGZGJR-KXBFYZLASA-N 306.365 2.435 0 1 DEAF Cc1cc2c(cc1O)[C@@H](CC(=O)C(C)(C)C)N[C@H](C(=O)O)C2 963492936 UKBUWHCVLANQOZ-OLZOCXBDSA-N 305.374 2.346 0 1 DEAF Cc1ccc2c(c1)C(=O)[C@]1(O)C[C@@H](CO)N(c3ccccc3)C1=N2 1857751742 NNLVDQWWTDXMJC-IFXJQAMLSA-N 322.364 2.224 0 1 DEAF CN1[C@@H]2CCC[C@@H]1CC(NC(=O)c1[nH]nc3ccc(F)cc13)C2 101232449 HUJMQUQZPOIKOQ-CHWSQXEVSA-N 316.380 2.447 0 1 DEAF Cc1nc(N)nc(-c2cc(F)cnc2Nc2cncc(F)c2)n1 113151462 HKIOXPMRTSZTCA-UHFFFAOYSA-N 315.287 2.241 0 1 DEAF COc1ccc2c(c1)nc(-c1ccccc1)c(=O)n2CC(=O)O 76882884 OWZVJWLOAOVTGG-UHFFFAOYSA-N 310.309 2.157 0 1 DEAF O=C(NC1CCCCC1)c1nc(-c2ccccn2)nc(O)c1O 1911579201 OVWYSQQVKIDDLH-UHFFFAOYSA-N 314.345 2.012 0 1 DEAF c1cc2[nH]nc(-c3ccc4c(c3)OCO4)c2cc1-c1nn[nH]n1 136639669 GDJRJXVVIYOASU-UHFFFAOYSA-N 306.285 2.139 0 1 DEAF O=C(O)CCc1cn(C[C@@H](O)CN2CCCC2)c2ccccc12 299866182 OQQFXVWSINWEED-HNNXBMFYSA-N 316.401 2.115 0 1 DEAF O=[S@@](Cc1nc2cc(Br)cnc2[nH]1)CC1CC1 586961048 ZUTKWVLXRDKJIZ-QGZVFWFLSA-N 314.208 2.379 0 1 DEAF CC(C)OC(=O)C1(c2nc3ccnc(O)c3[nH]2)CC(F)(F)C1 587131747 SKWORIVKZSRKEO-UHFFFAOYSA-N 311.288 2.282 0 1 DEAF COc1cc2c3c(c1)O[C@]1(CC[C@H](CC(=O)O)C1)[C@@H](C2)C3=O 587451146 PBWYTWTYSBNPHA-ZPQPFTAQSA-N 302.326 2.456 0 1 DEAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cnc(Cl)[nH]c-2n1 587094154 LGEUXSBPCPANRU-BYPYZUCNSA-N 307.663 2.088 0 1 DEAF CCOc1ccccc1OCc1nc2c(O)nc(S)nc2[nH]1 587781334 TYMSXGDOGHTTHA-UHFFFAOYSA-N 318.358 2.325 0 1 DEAF O=C(O)[C@@H]1[C@H]2C[C@@H](c3c2nc2cccc4c2c3CC4)[C@H]1C(=O)O 587215402 MYNMXYMIAFYSIB-UNNXFLIFSA-N 309.321 2.320 0 1 DEAF COC(=O)[C@H]1CCCC[C@]12NCCc1c2c(C(C)C)nn1C 962915712 AXMOGFLOFYBVIX-PXAZEXFGSA-N 305.422 2.248 0 1 DEAF NC(=O)c1c(F)ccc(OCc2ccc3c(c2)OCCO3)c1F 1772608449 WKKDFALCIQPSMS-UHFFFAOYSA-N 321.279 2.414 0 1 DEAF Cn1cc(C2=NC[C@]3(CN4CCC3CC4)O2)c2cc(O)ccc21 13451806 AMBLMDDGYKDABV-GOSISDBHSA-N 311.385 2.125 0 1 DEAF CCCc1c[nH]c([C@@H]2Cc3cc(F)ccc3N2C(=O)CN)n1 13588023 XNHAYKILFVSZGC-AWEZNQCLSA-N 302.353 2.090 0 1 DEAF Cc1ccc2nc(N)nc(C(=O)N3Cc4ccc(O)cc4C3)c2c1 204044323 UFXULINZXCVHMV-UHFFFAOYSA-N 320.352 2.382 0 1 DEAF NC(=O)c1ccc(-c2ccc3c(=NC(=O)C4CC4)[nH][nH]c3c2)cc1 1857556828 FIMCLWAOGAFPBL-UHFFFAOYSA-N 320.352 2.099 0 1 DEAF N#CN1C[C@H]2CCN(C(=O)Nc3ccc(Cl)cc3F)[C@H]2C1 1857617364 KKFKDKBPSXNTSR-RNCFNFMXSA-N 308.744 2.498 0 1 DEAF CN1[C@H]2CC[C@H]1CC(n1cnc3cc(N)c(Cl)cc3c1=O)C2 100859491 ITQCFPMOKWMQBM-UWVGGRQHSA-N 318.808 2.430 0 1 DEAF CN1O[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]1c1ccccc1 101081253 QDOJDBACNOLGSS-ARFHVFGLSA-N 308.337 2.163 0 1 DEAF Cc1ncc2n1CCC=C2c1ccc(NS(C)(=O)=O)cc1 28763612 WJAHYGVCRKLPFS-UHFFFAOYSA-N 303.387 2.398 0 1 DEAF CC(C)CC(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)=C(O)O 69488218 CMEBXYBUVYMEMR-ZDUSSCGKSA-N 317.389 2.485 0 1 DEAF endogenous,in-vitro O=C(C1CC1)N1C[C@@H](F)[C@H](OCc2nc3ccc(F)cc3[nH]2)C1 2356302236 PLCQFBGYYXCZOS-BXUZGUMPSA-N 321.327 2.178 0 1 DEAF Oc1cc(O)nc(SCc2nc3cc(F)c(F)cc3[nH]2)n1 586966733 MAKYOCDDAUDNRB-UHFFFAOYSA-N 310.285 2.335 0 1 DEAF CCS(=O)(=O)c1ccc2nc(-c3c(N)cccc3O)[nH]c2c1 587250788 RSPZZDNFUMXKKU-UHFFFAOYSA-N 317.370 2.311 0 1 DEAF CN(C)CCOc1ccc2nc(C[S@](=O)CC3CC3)[nH]c2c1 586958486 HHTLZQMWCWSPMW-JOCHJYFZSA-N 321.446 2.162 0 1 DEAF Oc1nc(O)c2ccc(-c3cnn(-c4ccc(F)cc4)c3)nc2n1 587370152 USJKQHUMCHFPSB-UHFFFAOYSA-N 323.287 2.428 0 1 DEAF CC(C)(C)CN1CCC[C@@]2(CCN(C(=O)c3cn[nH]c3)C2)C1 11946667 NYUOHCYZLALQTI-QGZVFWFLSA-N 304.438 2.384 0 1 DEAF Cc1cc(C)c2c(c1)-c1nn(CCCC(=O)O)c(=O)cc1CC2 13604595 HHTIEXDGCGZQIZ-UHFFFAOYSA-N 312.369 2.491 0 1 DEAF O=S1(=O)N=C(NC2CCC2)Nc2cc(Cl)c(F)cc21 13648664 MJTBWTMVMIWVJP-UHFFFAOYSA-N 303.746 2.091 0 1 DEAF CN1CCN(C2=Nc3cccnc3N(C=O)c3ccccc32)CC1 13832140 LCBGLYREBZKLKZ-UHFFFAOYSA-N 321.384 2.015 0 1 DEAF CC(=O)c1c2c(cc3c(N(C)C)cccc13)CC(CO)(CO)C2 206060581 CQZLRXOQCODCOG-UHFFFAOYSA-N 313.397 2.178 0 3 DEAF COc1cc2ccc(=O)oc2c(OC)c1OC[C@@H](O)C(C)C 1857766385 OXIPGRGHJYCSPD-LLVKDONJSA-N 308.330 2.206 0 1 DEAF CN1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1 4238019 DHGZSZVRJXFOPZ-UHFFFAOYSA-N 308.447 2.183 0 1 DEAF CC(=O)NCc1ccc(CN2CCN(c3cccnc3)CC2)cc1 27993520 HHLYPGJDUBIKLW-UHFFFAOYSA-N 324.428 2.040 0 1 DEAF Cn1cc(C(=O)C(=O)NCCc2ccc(O)cc2)c2ccccc21 26294133 WJZSXJKKRXIJKN-UHFFFAOYSA-N 322.364 2.426 0 1 DEAF CCCCN1C[C@H](COC)Oc2cccc(F)c2S1(=O)=O 61931196 YFYCXZDIQSOVQS-LLVKDONJSA-N 317.382 2.024 0 3 DEAF Cc1c(C(=O)O)c(C(=O)NC2CC2)nn1-c1ccc(Cl)cc1 34403255 BEEMALGKNJYROW-UHFFFAOYSA-N 319.748 2.425 0 1 DEAF C[C@@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)N=C(N)C[C@H]12 34126849 LLAKESJIQFAQJA-DCPQRGJOSA-N 304.434 2.289 0 1 DEAF Cc1cnc(N2CCN(C)CC2)nc1NCc1ccccc1F 82202126 SMBSKPWHANDERU-UHFFFAOYSA-N 315.396 2.288 0 1 DEAF CC(=O)OC[C@]1(O)CC[C@H]2[C@@H]3[C@@H]1CC[C@]3(C(=O)O)CC2(C)C 238776819 OXEKRCITAJZJEQ-LVSLPLRBSA-N 310.390 2.218 0 1 DEAF COc1cc(C[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ncn1 587394189 DDTNODKOZXRHOW-QGZVFWFLSA-N 313.357 2.342 0 1 DEAF Cc1cc(C)c2c(N)c(-c3ccc4c(O)nc(O)nc4n3)oc2n1 587554680 NBPNGSVPCAPFQM-UHFFFAOYSA-N 323.312 2.443 0 1 DEAF Oc1cccc(CCCCc2nc3c(O)nc(O)nc3[nH]2)c1 586896516 SNZBVLGVWJXYLM-UHFFFAOYSA-N 300.318 2.035 0 1 DEAF CCCc1c(O)ccc2c1O[C@H](c1c(O)ncnc1O)CC2=O 587492841 XWAOPKHAJSFDFN-LBPRGKRZSA-N 316.313 2.252 0 1 DEAF Nc1c(F)cc(-c2nc3c(S)nc(S)nc3[nH]2)cc1F 587134419 FYSRAWQNYIQBRJ-UHFFFAOYSA-N 311.342 2.458 0 1 DEAF COC(=O)c1ccnc2[nH]c(-c3cc(F)c(F)c(N)c3F)nc12 587137289 XQYSOBXMCJTWQT-UHFFFAOYSA-N 322.246 2.411 0 1 DEAF O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)O)ccc1-2 13652914 HRVQGNQRZLXABO-UHFFFAOYSA-N 313.334 2.346 0 1 DEAF CN1CC=C(c2c[nH]c3ccc(NS(C)(=O)=O)cc23)CC1 13731886 VBYOUUDUOYRCEM-UHFFFAOYSA-N 305.403 2.258 0 1 DEAF CC(C)n1nc(-c2ccc3oc(=N)[nH]c3c2)c2c[nH]c(=N)nc21 1857606469 AWOSFEUBLOFLFP-UHFFFAOYSA-N 309.333 2.041 0 1 DEAF O=C(c1ccco1)N1CCC2(CC1)CN(Cc1ccncc1)C2 3955788 RNOMAJPQAIPWGT-UHFFFAOYSA-N 311.385 2.413 0 1 DEAF CC(C)(C)c1ccc(Cn2cc(C(N)=O)c3c(N)ncnc32)cc1 27989943 IROXYZBUGFVZDM-UHFFFAOYSA-N 323.400 2.458 0 1 DEAF COc1c2c(c(O)c3c1OC[C@@H](c1ccccc1)[C@@H]3O)OCO2 59729529 ZMBBHXKABSUVRA-JQWIXIFHSA-N 316.309 2.339 0 1 DEAF CCC(=O)N1CCC(NC(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1 64528382 OYKSGXFAHCSZJS-CVEARBPZSA-N 315.417 2.243 0 1 DEAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H](C)N 114099468 BPTAAQREAVEWPU-CYBMUJFWSA-N 306.406 2.180 0 1 DEAF C[C@@H]1CC(OC(=O)n2c(=O)[nH]c3ccccc32)C[C@@H](C)N1C 26183231 BDOCTEHRGKKQCG-GHMZBOCLSA-N 303.362 2.186 0 1 DEAF CC[C@H](C)C(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)=C(O)O 69488213 JEAFINUQKJHGRK-GWCFXTLKSA-N 317.389 2.485 0 1 DEAF endogenous,in-vitro CC(C)C[C@@H]1COc2cc(N3CCCC3)ccc2S(=O)(=O)N1 72139358 RMJKJMINKSLETM-CYBMUJFWSA-N 324.446 2.372 0 3 DEAF Cc1ccc2cccc(Oc3ccncc3S(N)(=O)=O)c2n1 49807751 LNNGPAKWWNABIA-UHFFFAOYSA-N 315.354 2.378 0 1 DEAF in-vivo Cc1c(C(=O)NCc2ccccc2)[n+](=O)c2ccccc2n1O 49072050 NTQXQDWTKYSQAK-UHFFFAOYSA-O 310.333 2.032 0 1 DEAF COC(=O)C[C@H](C)Cc1nc2ccnc(Br)c2[nH]1 587783342 PBUMLUOJCRIWQO-SSDOTTSWSA-N 312.167 2.462 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(C(=O)O)n(C)c1)O2 587390180 KXPBCQPRPWGSSU-QGZVFWFLSA-N 314.341 2.495 0 1 DEAF Cc1cc2c(cc1C)[C@]1(CCO2)N[C@H]2Cc3c1ccnc3C2=O 963289240 KFFMVWPLVGZGJR-HNAYVOBHSA-N 306.365 2.435 0 1 DEAF CN(C)c1cccc(-c2cnc3sc(NCCCO)nn23)c1 117607730 OZWHNJUFVKIVJL-UHFFFAOYSA-N 317.418 2.318 0 1 DEAF COc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O)c1ccccc1)CO2 14758451 HQZPRVYXHWQSHG-QMTHXVAHSA-N 316.309 2.031 0 1 DEAF biogenic C[C@H](COc1ccc(C(N)=O)cc1)NCC(=O)c1ccsc1 14958642 AIIYAROLMUCDAD-LLVKDONJSA-N 318.398 2.087 0 1 DEAF CC(C)(C)OCc1ccccc1-c1nc(S(C)(=O)=O)n[nH]1 1857638359 YWTXZDULWHBEPT-UHFFFAOYSA-N 309.391 2.190 0 1 DEAF O=C(N[C@H]1CCc2ccccc21)[C@H]1CCCN(c2cnccn2)C1 6746747 NUWBVQGOFNGLEF-RDJZCZTQSA-N 322.412 2.497 0 1 DEAF CO[C@H]1C=C[C@@H]2C=CN3C[C@H](O)c4cc5c(cc4[C@@]23C1)OCO5 103554215 FXRJGVXSWOZORB-SJECXTJVSA-N 313.353 2.078 0 1 DEAF biogenic,in-vitro COc1ncccc1CNC[C@@H]1COCc2nc3ccccc3n21 2356300387 VCQSSUUDPKTNSH-CQSZACIVSA-N 324.384 2.301 0 1 DEAF CC(C)c1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccc(N)cc2)c1 29251999 OJRCFAQCBZENFS-UHFFFAOYSA-N 323.360 2.220 0 1 DEAF CCNC(=O)[C@]1(C)CCN1C(=O)CCc1cccc(Cl)c1 61907569 UCSGYJWWOZIWDT-INIZCTEOSA-N 308.809 2.400 0 3 DEAF CC[C@H](C)[C@H](CO)NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1 2356567259 NNSXLDBLULEPIJ-GWCFXTLKSA-N 320.389 2.322 0 1 DEAF CCO[P@](=O)(O)CCCCN1C(=O)c2ccccc2C1=O 28644983 BKSQTRSOZDSHIO-UHFFFAOYSA-N 311.274 2.285 0 1 DEAF O=C(N[C@H]1C[C@H]1c1ccccc1)N1CCC(n2ccnn2)CC1 43078282 DIBROLGRIJOMRQ-HOTGVXAUSA-N 311.389 2.181 0 1 DEAF COc1ccc([C@@H]2c3ccccc3O[C@H]3N=CNC(=O)[C@H]32)cc1 195391907 RJHVLDPMTXYZLZ-JFIYKMOQSA-N 308.337 2.320 0 1 DEAF O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccc(Cl)cc1 142549720 JLYTXYIBORABOT-FRKPEAEDSA-N 306.705 2.221 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(C=CN(C)C(=O)C1)CC2=O 587486831 MFLKUUNUMCKHSR-QGZVFWFLSA-N 301.342 2.425 0 1 DEAF CC(=O)[C@@H]1CCC[C@@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963231867 RQVULWHONJKQNV-UCLAIMLFSA-N 324.380 2.418 0 1 DEAF CSc1cc(N2C[C@@H](CNC(C)=O)OC2=O)ccc1C(C)=O 11524864 MIUSVGQEJMCWCQ-GFCCVEGCSA-N 322.386 2.072 0 1 DEAF CO[C@@H]1[C@@H](c2ccccc2)[C@H](c2ccccc2)[C@H](O)C(=O)N1C 13485382 HGOXSQCBJLZRJO-LSTDLKDCSA-N 311.381 2.359 0 1 DEAF in-man N#CCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166485967 SWKKENSVPKJEQR-UHFFFAOYSA-N 320.352 2.488 0 1 DEAF O=C(CN1CCN(Cc2ccc(F)cc2)C1=O)NC1CCCC1 428437 XYDUUINLIFBKTE-UHFFFAOYSA-N 319.380 2.122 0 3 DEAF O=C1c2cc3c(cc2N[C@H](c2ccccc2F)[C@H]1O)OCO3 1861909 VRYVHYNUXXKSBQ-GDBMZVCRSA-N 301.273 2.265 0 1 DEAF CCCCCOC(=O)[C@H](C)ON1C(=O)c2ccccc2C1=O 103166931 CQMYXYFMYFUOMN-NSHDSACASA-N 305.330 2.336 0 1 DEAF CCC(=O)N1CC[C@](C)(C(=O)Nc2ccc3c(c2)OCO3)C1 61925666 FFRLVWAWDWAHII-INIZCTEOSA-N 304.346 2.002 0 3 DEAF COc1cccc(CN[C@@H]2[C@H](c3ccccc3)C[C@H](O)[C@H]2O)c1 2356625969 GWISBYNYXBBDQT-INDMIFKZSA-N 313.397 2.063 0 1 DEAF CCC(=O)N1CC[C@]1(C)C(=O)NCc1ccccc1SC 61907787 ALPBZBZCGGOIOR-MRXNPFEDSA-N 306.431 2.426 0 3 DEAF CC(C)=CCN1CCN(Cc2cnc(C)s2)C[C@H]1CCO 38149263 ICNQFTGGGJVABB-OAHLLOKOSA-N 309.479 2.286 0 3 DEAF CCc1c(C(=O)OC)[n+](=O)c2cc(Cl)c(Cl)cc2n1O 137260779 FHCVIWTZPLNVRH-UHFFFAOYSA-N 318.136 2.449 0 1 DEAF CNc1nc(N2CCSCC2)nc2cc(OC)c(OC)cc12 82131238 BRLWRJARXPIJEM-UHFFFAOYSA-N 320.418 2.242 0 1 DEAF CC1(C)CN(c2ccc(C#Cc3ccccc3)cn2)C(=O)[C@H]1O 144363607 AJGDMXXEZHXEQN-QGZVFWFLSA-N 306.365 2.215 0 1 DEAF CCC(=O)NC[C@H]1N[C@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1 95895555 SSCHQBDQWDTURP-ZHALLVOQSA-N 314.429 2.196 0 1 DEAF COc1ccc(-c2nnc3nc(O)c4ccccc4n23)cc1O 653704573 BRCYRAPQCDBYEC-UHFFFAOYSA-N 308.297 2.364 0 1 DEAF COC(=O)c1[nH]c2cccc(F)c2c1C(=O)c1ccnn1C 587636262 UFPLFMAMGQBQQK-UHFFFAOYSA-N 301.277 2.058 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cn4c(n1)SCC4)[C@@H](C2)C3=O 587452554 OCJGDGNDOQWFBP-ZUZCIYMTSA-N 314.366 2.486 0 1 DEAF CCCCNS(=O)(=O)c1ccc2nc([C@H]3CCOC3)[nH]c2c1 586912554 GYLMROUKPHYXCF-NSHDSACASA-N 323.418 2.145 0 1 DEAF O[C@@H]1C[C@@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)c2ccccc21 586900855 DZCSTDRYTWKIAH-CZUORRHYSA-N 318.340 2.108 0 1 DEAF CCc1c(C)nc2nc(NCc3ccccc3F)nn2c1O 15668917 RYUWADFYLXZAQT-UHFFFAOYSA-N 301.325 2.452 0 1 DEAF CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCCF)c1=O 3838329 GGGMDKJPUXTDAW-UHFFFAOYSA-N 322.384 2.314 0 1 DEAF in-vitro CC(C)N1CCN(Cc2ccccc2Cl)[C@H](C2=NCCN2)C1 55906558 PWDNVKZORHILKX-INIZCTEOSA-N 320.868 2.236 0 1 DEAF COc1cc(CN(C)CCF)cc2[nH]c(=O)c3c(c12)NCCC3 118734425 AQXLFSLVLFWFJC-UHFFFAOYSA-N 319.380 2.296 0 1 DEAF COC(=O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)Nc1ccc(Cl)cc1 28094069 XIWDKKMLXLWQMI-YVECIDJPSA-N 307.733 2.021 0 1 DEAF O=C1NC(=S)N/C1=C\c1c[nH]c2c(Br)cccc12 101514083 PRDHTEKZODWHBE-WTKPLQERSA-N 322.187 2.276 0 1 DEAF CC1(C)C[C@H]2C[C@H]3C(Br)=C[C@@]2(CO1)C(=O)[C@]31CO1 100264412 PQWPDYMVSUFCER-GHSKTYPESA-N 313.191 2.438 0 1 DEAF CC(C)C[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100387359 MKHRSWUWOZIJNE-CYBMUJFWSA-N 317.389 2.485 0 1 DEAF endogenous,in-vitro C1=C[C@@H]2OCO[C@H]2C2=CN3CCc4cc5c(cc4[C]3C=C12)OCO5 2356835734 OGXDZPJPMOCMMI-LPHOPBHVSA-N 322.340 2.289 0 1 DEAF CCOC(=O)C1(C(=O)OCC)Cc2ccc(C(C)=O)cc2C1 36381737 QJVTYLADDUSXJI-UHFFFAOYSA-N 304.342 2.100 0 1 DEAF CNC(=N)c1ccc(NC(=O)Nc2ccc(C(=N)NC)cc2)cc1 45210707 KHVNWOXPAYTZNI-UHFFFAOYSA-N 324.388 2.420 0 1 DEAF CC(C)(C)c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1 96282580 UINHCPIDBUYSEM-UHFFFAOYSA-N 312.373 2.396 0 1 DEAF O=S1(=O)N=C(NC2CCCCCC2)O[C@H]2CCCC[C@H]21 96273955 NIYWJBSCHMTPEN-QWHCGFSZSA-N 300.424 2.326 0 1 DEAF CC(C)C(=O)NCc1ccc(Cl)c(C(=O)N=c2[nH]cc[nH]2)c1 95577712 PPZACZHHARMQQU-UHFFFAOYSA-N 320.780 2.010 0 1 DEAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(N)nccc3[nH]2)cc1 587787797 WVJZQCMNUWECMG-NWDGAFQWSA-N 308.341 2.484 0 1 DEAF CCCc1c(O)ccc2c1O[C@](C)(c1ncnn1C)CC2=O 587474059 COUQEDYMIOCAQB-INIZCTEOSA-N 301.346 2.354 0 1 DEAF O=S(=O)(c1ccc(O)nn1)c1cc(Cl)ccc1Cl 11536170 TYTJJEITRZSQRD-UHFFFAOYSA-N 305.142 2.322 0 1 DEAF Cc1[nH]c2ccc(-c3nnc(SCC(N)=O)o3)cc2c1C 221666 QGNBCGLZGSSVMF-UHFFFAOYSA-N 302.359 2.412 0 1 DEAF CCCCO[C@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21 4155561 KNYPSITXAJZDKY-YHQUGGNUSA-N 316.394 2.200 0 1 DEAF Cc1ccc(C(=O)C[C@H](SCC(=O)O)C(=O)O)c(Cl)c1 28465633 CCEZYHIMCZBPFB-NSHDSACASA-N 316.762 2.492 0 1 DEAF COc1ccc(N2CCn3c2nnc(-c2ccco2)c3=O)cc1 72114912 DEVOCKICDBDSSS-UHFFFAOYSA-N 310.313 2.059 0 1 DEAF CCN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 299811572 GTQYBFRPQLLPQT-YQQAZPJKSA-N 303.402 2.321 0 1 DEAF O=C(O)c1cccc2c1CCN[C@@H]2c1cnn(-c2ccccn2)c1 963125985 VFKBDPWAGSPMLW-QGZVFWFLSA-N 320.352 2.201 0 1 DEAF CC(=O)Nc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)cc1 13144552 ZFURNLHIJVEJAT-JLUCKKNBSA-N 314.341 2.106 0 1 DEAF CC(C)(C)[C@@H]1C=C(C(=O)O)[C@H](c2ccccc2)N1S(C)(=O)=O 1857574812 GSGZJNHHWZYSNU-KBPBESRZSA-N 323.414 2.429 0 1 DEAF OCc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1 103255530 XXWFFCFOQNPIOZ-UHFFFAOYSA-N 322.368 2.021 0 1 DEAF CNc1nc(Nc2cnn3c2COCC3)ncc1C(F)(F)F 103260579 LLTDZFXQHNQWKA-UHFFFAOYSA-N 314.271 2.007 0 1 DEAF Ic1cncc([C@H]2C[C@H]3CC[C@H]2N3)c1 100009028 IVUVTGPUTWVVQB-GMTAPVOTSA-N 300.143 2.294 0 1 DEAF CC(=O)OCC1=C2CCC(C)=CCC(=O)[C@H](C)C[C@@H]2OC1=O 2356584791 SPCAJSVWHVQVEN-BZNIZROVSA-N 306.358 2.497 0 1 DEAF CN1C(=O)[C@H]2C[C@@H](CN2Cc2cccnc2)Oc2ccccc21 2356637925 LGVFZTSTBQSUDQ-GOEBONIOSA-N 309.369 2.080 0 1 DEAF CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]3C[C@H]4OC(=O)C=C4C=C3CC[C@H]12 2356761014 ZFNYIPCRCHUFBL-SSRKILJUSA-N 318.413 2.353 0 1 DEAF CCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 72105975 FGZZAZILHQCKKZ-MRXNPFEDSA-N 304.801 2.488 0 1 DEAF CCCc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccccc2)c1 84462261 PVZRJWAXFXXDSX-UHFFFAOYSA-N 308.345 2.467 0 1 DEAF c1cc(COC[C@@]23COC[C@@H]2CN(CC2CCC2)C3)ccn1 299843917 ZSJHDOKRBDRMII-ROUUACIJSA-N 302.418 2.347 0 1 DEAF O=C(O)c1cccc(-c2cn(-c3cccc(C(=O)O)c3)nn2)c1 473082475 IEFYDMPGIVWUCO-UHFFFAOYSA-N 309.281 2.331 0 1 DEAF Nc1cc(C(=O)O)cc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1 587249560 ODWFTRMDDFDUBU-CYBMUJFWSA-N 311.301 2.234 0 1 DEAF COc1cc2c3c(c1)O[C@@H](CCCC1OCCO1)[C@@H](C2)C3=O 587455645 OTHHQTPRVKVQAU-OLZOCXBDSA-N 304.342 2.354 0 1 DEAF CN(C)S(=O)(=O)c1cccc2nc(C(C)(C)Cl)[nH]c12 587006955 AEQFXFWJRSJONI-UHFFFAOYSA-N 301.799 2.287 0 1 DEAF COc1ccc2c(c1)NC(=O)CN2c1ncnc2ncccc12 1857544648 DNCLUTMKXVPFQW-UHFFFAOYSA-N 307.313 2.124 0 1 DEAF CCNc1cccnc1N1CCN(C(=O)c2ccco2)CC1 6385420 OBPWOABAVSNKSD-UHFFFAOYSA-N 300.362 2.069 0 1 DEAF CCOc1cc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N 145342773 JBFQQGQNUUSZHR-UHFFFAOYSA-N 311.345 2.336 0 1 DEAF O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(-c3ncco3)cnn12 143200298 JMPMWVSIRYQGMW-UHFFFAOYSA-N 322.280 2.073 0 1 DEAF C[C@H]1CCO[C@H](c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)C1 586916960 JCHBSNRGYSZACU-JQWIXIFHSA-N 323.418 2.301 0 1 DEAF Nc1ncc(Cl)cc1[C@@H]1NCCc2c(C(=O)O)cccc21 963125762 UAKHVJRODXRARQ-CYBMUJFWSA-N 303.749 2.251 0 1 DEAF CC[C@H]1C=C(C(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCC(=O)[C@@H]2C1 13408367 MOJHSYLNAXIDLC-BLTAXRJOSA-N 307.390 2.163 0 1 DEAF CC(C)N1CCC[C@@H](c2nc3ccc(F)c(C(N)=O)c3[nH]2)C1 1857596439 DQOKTEXAWDTXAI-SNVBAGLBSA-N 304.369 2.389 0 1 DEAF CCCCN=c1[nH]c(=N)[nH]c2cccc(C(=O)N(C)C(C)C)c12 1857758839 ZXBXVTOHVXEBOD-UHFFFAOYSA-N 315.421 2.157 0 1 DEAF CNC(=N)NC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]13CCC(C(=O)O)=C3C2 2356423860 DYLVCTZZPZCBMA-ZWUPXRALSA-N 305.422 2.348 0 1 DEAF COc1ccc(Cc2cc(=O)n3c(O)cccc3n2)cc1OC 101148968 KZERQBOBYVKCRQ-UHFFFAOYSA-N 312.325 2.008 0 1 DEAF CC[C@H](C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccccc1 28131349 BUAMQADURQVMDG-JSGCOSHPSA-N 304.394 2.041 0 1 DEAF COc1ccc(C(=O)N2CC[C@@]2(C)C(=O)O)cc1C(F)(F)F 61907000 JSQUYVLBVUBFRL-ZDUSSCGKSA-N 317.263 2.403 0 3 DEAF CO[C@@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@@H]2CC[C@@H](O)[C@@H](C)[C@]21C 100829343 JCGMJARSAZGXHM-BAICCRHESA-N 310.390 2.034 0 1 DEAF endogenous,in-man C[C@@H]1CCCC=C[C@@H]2C[C@H](OC=O)C[C@@H]2[C@@H](O)C=CC(=O)O1 2356715205 FYSPUNXLASVJRH-OWYFMNJBSA-N 308.374 2.143 0 1 DEAF O=S1(=O)CCO[C@H]2CCCC[C@@H]2N1Cc1ccccc1F 36383137 YYWYMVBAPRNFDI-GJZGRUSLSA-N 313.394 2.299 0 1 DEAF CC(C)(O)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 299860459 GSINYWQAHFZJDY-UHFFFAOYSA-N 319.386 2.495 0 1 DEAF COc1cc(O)c(C(=O)OC(C)C)c(/C=C/CNC(C)=O)c1 299840791 WEKXUBCMPGGWRF-AATRIKPKSA-N 307.346 2.115 0 1 DEAF O=C(NC1CCCC1)[C@H]1C[C@H]2OCC[C@@H]2N(Cc2ccoc2)C1 299843789 YFNZTHGMCAPOAF-BHYGNILZSA-N 318.417 2.318 0 1 DEAF C[C@]1(c2nc[nH]n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592463 HEGMOIKTFGXUHV-DYVFJYSZSA-N 323.308 2.387 0 1 DEAF Cc1cccc(NC(=O)Cc2nc3ccc(C(N)=O)cc3[nH]2)c1C 587239511 QNUGHHIGSROREF-UHFFFAOYSA-N 322.368 2.460 0 1 DEAF Nc1nccc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c12 587075081 FIWPKKMMNCOCDU-UHFFFAOYSA-N 311.736 2.441 0 1 DEAF C=CN1CC[C@H]([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)C1=O 587392715 CBIOXHAGFRIAEY-SJCJKPOMSA-N 300.358 2.293 0 1 DEAF COc1cc2nc([C@@H](O)c3cccc(O)c3)[nH]c2cc1OC 586893187 UOZCIJKTLIPXFH-HNNXBMFYSA-N 300.314 2.367 0 1 DEAF Cc1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c(N)c1 963553215 RXLYTTJESGAVIF-YOEHRIQHSA-N 312.369 2.280 0 1 DEAF CCCn1ccc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)n1 962924083 MTQRZNGVWJCZKU-KRWDZBQOSA-N 312.417 2.230 0 1 DEAF C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2 13755882 LJRIFLWERUHAIZ-UHFFFAOYSA-N 323.352 2.433 0 1 DEAF CC(=O)Nc1ccc2nc(O)n(CCCC(C)C)c(=O)c2c1 1857543601 RSDPNOINQCQPCL-UHFFFAOYSA-N 303.362 2.497 0 1 DEAF COc1ccnc(C[S@@](=O)c2nc3c(F)cccc3[nH]2)c1 13603888 WYWZRXAYFXMLLI-NRFANRHFSA-N 305.334 2.413 0 1 DEAF NC(=O)N(O)C[C@H]1COc2cc(Oc3ccccc3)ccc2O1 16309 LFCZUZLWXCNZAD-ZDUSSCGKSA-N 316.313 2.389 0 1 DEAF CCCCCc1ccc(/C=C/[C@@H](O)[C@H](CO)NC(C)=O)cc1 27417278 KKTBPYLCECKMNV-AAIOHFERSA-N 305.418 2.290 0 1 DEAF O=C(N[C@H](Cc1ccc(Cl)nc1)C(=O)O)c1ccccc1 59926664 WKMSMRSETGOHKF-GFCCVEGCSA-N 304.733 2.161 0 1 DEAF Cc1nc2ncnn2c2c1CCN2CCC(=O)c1ccccc1 28014251 YESCRBLLBJBBLI-UHFFFAOYSA-N 307.357 2.068 0 1 DEAF CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CCC 72110813 HKVROFXUORCBNY-LCYFTJDESA-N 315.373 2.364 0 1 DEAF Cc1ccc(-c2nnnn2-c2ccc(S(C)(=O)=O)cc2)cc1 73312070 HVPWBYVBQDTGGM-UHFFFAOYSA-N 314.370 2.041 0 1 DEAF Cc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1 40873412 WCUNHKUZDFUTSU-UHFFFAOYSA-N 306.329 2.420 0 1 DEAF CC(C)CNc1c2n(c(=O)n(C(C)C)c1=O)C[C@@H](C(C)C)N2 82206544 NGHUSDKZYUSITN-LBPRGKRZSA-N 308.426 2.109 0 1 DEAF CCCn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)cccc21 45258227 SBPGQSYVMLGXPL-UHFFFAOYSA-N 321.273 2.092 0 1 DEAF Cc1ccccc1-c1nc(C(=O)OCCOCCN(C)C)co1 82075033 KSWSIGAGMNPRJU-UHFFFAOYSA-N 318.373 2.385 0 1 DEAF Cc1cncc([C@@H]2CCCN(C(=O)c3ccc(C)nc3O)C2)n1 299850807 CHJHKMWUGNQLKK-CYBMUJFWSA-N 312.373 2.214 0 1 DEAF O[C@H]1C[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)c2ccccc21 586900853 DZCSTDRYTWKIAH-BBRMVZONSA-N 318.340 2.108 0 1 DEAF Cc1ccnn1[C@H](C)C(=O)n1ncc2ccc(Cl)cc2c1=O 587652912 NTJMZADDGUWLGE-SNVBAGLBSA-N 316.748 2.456 0 1 DEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(Br)cc(C)c2[nH]1 587235280 MVHJXBKLURAJGJ-DTWKUNHWSA-N 308.179 2.483 0 1 DEAF COC(=O)c1cc2[nH]c(-c3c(N)cccc3O)nc2cc1OC 587249741 IRSNWHFVXCHQBF-UHFFFAOYSA-N 313.313 2.313 0 1 DEAF N=c1[nH]c2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)nc-2c(Cl)[nH]1 586888115 WJKRXPLGAHNLII-CSMHCCOUSA-N 303.753 2.009 0 1 DEAF Cn1cnnc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580664 YSTSONRFFYIEAJ-CJNGLKHVSA-N 323.308 2.224 0 1 DEAF CCOC(=O)c1ccc([C@H]2NCCc3c2c(C(C)C)nn3C)[nH]1 962916752 FDYATOGQIZUBLI-MRXNPFEDSA-N 316.405 2.283 0 1 DEAF O=C(Nc1cccc(F)c1)c1cncc(N2C[C@@H]3C[C@H](C2)N3)c1 1857584060 QSEXENQMJGVARI-GASCZTMLSA-N 312.348 2.024 0 1 DEAF Cc1c[nH]c2ncnc(O[C@H]3CC[C@H](N4CCOCC4)CC3)c12 1857640284 WCPNSOGKCFFXJQ-HDJSIYSDSA-N 316.405 2.289 0 1 DEAF C[C@H]1CCC[C@@H](NC(=O)CN2C(=O)COc3ccccc32)[C@@H]1C 4687875 YTMLUFUQWQYSHI-BFHYXJOUSA-N 316.401 2.353 0 1 DEAF CCC[C@@H](NC(=O)[C@@H](NCc1ccccc1)C(C)C)C(=O)O 27744761 QBBBNVSEILDMQA-CABCVRRESA-N 306.406 2.170 0 1 DEAF CCn1nc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3C)c2ccccc21 29570202 XZAWPTLVNASRAG-AGUYFDCRSA-N 312.417 2.411 0 1 DEAF C[C@H]1CC(OC(=O)n2c(=O)[nH]c3ccccc32)C[C@H](C)N1C 26183243 BDOCTEHRGKKQCG-QWRGUYRKSA-N 303.362 2.186 0 1 DEAF COc1cc2c(cc1OC)[C@@]13C[C@@H](O)CCC1=CCN3CC2 2356293671 JLDPNTRSEOSACQ-KBXCAEBGSA-N 301.386 2.242 0 1 DEAF CO[C@@H]1C=C[C@](C)(O)C=CC(=O)O[C@H](C)[C@H](C)[C@H](O)CC=C1C 2356514375 DTOLXYHWXCVHRL-JMIFQINSSA-N 324.417 2.144 0 1 DEAF COc1ccc(-c2cn(-c3ccc(OC)c(O)c3)nn2)cc1O 28567898 QVCNVCHXCZOSSA-UHFFFAOYSA-N 313.313 2.363 0 1 DEAF Nc1nc(-n2cccn2)nc(NC2CCCC2)c1Br 72317392 CQMIUDXRCZBOOY-UHFFFAOYSA-N 323.198 2.362 0 1 DEAF CC(=O)O[C@@H]1[C@H](O)[C@H]2C[C@H](C)C[C@@]34[C@H]2CCCN3CCC[C@@H]14 14583510 ZSZTZZJEQFTDFX-YXVXJUAZSA-N 307.434 2.200 0 1 DEAF biogenic COCCN(C[C@H]1CCCN(C(=O)c2cc(C)on2)C1)C(C)C 70725285 WRTRCUWCUSGMTD-OAHLLOKOSA-N 323.437 2.192 0 1 DEAF CCCn1cnc2c(NCC3CC3)nc(N[C@H](CC)CO)nc21 95560614 GSKLSOCAAZJDKH-GFCCVEGCSA-N 318.425 2.241 0 1 DEAF CCOc1cc(-n2ncc3ccc(Cl)cc3c2=O)ncn1 587652326 CCJWGEFJUVTEPE-UHFFFAOYSA-N 302.721 2.228 0 1 DEAF CCc1ccc2c(c1)[C@@]1(NCCc3ccc(O)cc31)C(=O)N2C 963354370 WWIYNSIMDQDGNU-LJQANCHMSA-N 308.381 2.320 0 1 DEAF O=c1cc(Sc2ccccc2Br)nc(O)n1O 1857650278 HLQYLRRPKONJIX-UHFFFAOYSA-N 315.148 2.100 0 1 DEAF C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2 13781496 HGJUDXDUSGEVOX-UHFFFAOYSA-N 311.341 2.278 0 1 DEAF N[C@@](CCc1cccc2ccccc12)(C(=O)O)[C@H]1C[C@@H]1C(=O)O 13777330 LTNANPWTFHLSJB-RLFYNMQTSA-N 313.353 2.275 0 1 DEAF O[C@]1(c2ccc(Br)cc2)CN2CCCC[C@@H]2CO1 169315916 CIVRBBGRLFBGIF-ZIAGYGMSSA-N 312.207 2.479 0 1 DEAF Cn1c2cc(-c3cccc(C(N)=O)c3)ccc2c2ncnc(N)c21 203693653 WECLRUHSWXNMLC-UHFFFAOYSA-N 317.352 2.470 0 1 DEAF Cc1cc(C(=O)N[C@@H]2CCN(C#N)C2)nn1[C@@H](C)c1ccccc1 1857579338 YJNBVLPRGJAYOP-GOEBONIOSA-N 323.400 2.086 0 1 DEAF O=C(O)CCCNC[C@@H](O)COc1cccc2ccccc12 39234984 IQXXLGCWEMBPET-CQSZACIVSA-N 303.358 2.034 0 1 DEAF C[C@]1(C(=O)NCc2ccccn2)C=CCN1C(=O)c1ccccc1 7992775 WRYGLABESWQJNS-LJQANCHMSA-N 321.380 2.169 0 3 DEAF COc1ccc2[nH]c3c(c2c1)CCN1OCSC[C@@H](N)[C@H]31 26966014 MPFANRNNAVICML-IUODEOHRSA-N 305.403 2.039 0 1 DEAF COc1ccc(CNC[C@@H]2COCc3nc4cccnc4n32)cc1 2356678357 BUXARUCBHMQPMF-CQSZACIVSA-N 324.384 2.301 0 1 DEAF COCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNC(C)=O)C=C1C 2356871050 XWTVIJJONQQGJC-BBWFWOEESA-N 324.465 2.130 0 1 DEAF O=C1c2ccc(O)cc2O[C@@H]2c3ccc(O)c(O)c3CO[C@H]12 14610047 JZKMGBIDNPULDV-HZPDHXFCSA-N 300.266 2.019 0 1 DEAF biogenic NC(=O)C1CCN(c2nc(-c3cccc(N)c3)cs2)CC1 36380802 ZIXOHZPFKBGAHV-UHFFFAOYSA-N 302.403 2.094 0 3 DEAF CN1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1 71330637 QECJUJHUTHJHBH-UHFFFAOYSA-N 310.361 2.262 0 1 DEAF CCOC(=O)C1=CCCC[C@@H]1S(=O)(=O)Cc1ccncc1 40393358 AUSSRFKHSXZVLF-AWEZNQCLSA-N 309.387 2.038 0 1 DEAF Cc1ccccc1-c1nc(C(=O)N[C@H]2CCCCNC2=O)co1 82088137 YRVLFQVQQYPSAE-ZDUSSCGKSA-N 313.357 2.049 0 1 DEAF COCCN1C(=O)CC[C@]1(C)C(=O)Nc1c(C)cccc1C 95567314 FKFFXRPBBADENX-QGZVFWFLSA-N 304.390 2.269 0 3 DEAF CCCCN1C(=O)N2CCc3ccccc3[C@@H]2CS1(=O)=O 96019119 WURRBTUVQZEEBI-AWEZNQCLSA-N 308.403 2.151 0 3 DEAF CCOC(=O)[C@]1(C)[C@H](C)NC(=S)N(C)[C@@H]1c1ccc(O)cc1 473153935 DHAOZGDLHAKUTC-OWRWGESLSA-N 322.430 2.211 0 1 DEAF O=C(O)c1cn(C[C@@H](O)CN2CCCCC2)c2ccccc12 299859193 FJZAHNJWHBXOJX-ZDUSSCGKSA-N 302.374 2.186 0 1 DEAF N[C@H](Cc1cscn1)c1nc2cncc(Br)c2[nH]1 587027360 BNHSHIDJJQHELV-MRVPVSSYSA-N 324.207 2.419 0 1 DEAF COc1ccc(C)cc1NCCCc1nc2c(O)ncnc2[nH]1 587228547 DZTKOXDNYAYRIZ-UHFFFAOYSA-N 313.361 2.420 0 1 DEAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H](C(=O)O)C1)[C@@H](C2)C3=O 587451680 QWVBHOFTADGNRW-ZPQPFTAQSA-N 302.326 2.456 0 1 DEAF CCOC(=O)C(=O)C[C@]1(CC)CC(=O)c2cc(C)cc(N)c2O1 587400872 SDOUHRUPLNDYPS-KRWDZBQOSA-N 319.357 2.214 0 1 DEAF COC(=O)c1cc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2cn1 587088042 IEQPKOIJFUJHDO-MRVPVSSYSA-N 322.315 2.494 0 1 DEAF COc1cc2c3c(c1)O[C@]1(C(=O)N(C)c4ccccc41)[C@@H](C2)C3=O 587436427 QQEKRDHPIHUPEP-DJJJIMSYSA-N 321.332 2.315 0 1 DEAF NC(=O)c1sc(-n2nccn2)cc1OCCc1ccccc1 1857753244 YJMCAEIWSKQNET-UHFFFAOYSA-N 314.370 2.049 0 1 DEAF COc1ccc(-c2noc(CC(=O)Nc3cc(C)on3)n2)cc1 9116766 LTBMBEKSYVPGCJ-UHFFFAOYSA-N 314.301 2.223 0 1 DEAF CC=C1C[C@H](C)[C@H](C)C(=O)OC[C@@H]2CCN3CC[C@H](OC1=O)[C@@H]23 2356731449 NSESUDTWEGLOPE-YERCRUGSSA-N 321.417 2.158 0 1 DEAF CC[C@H](Sc1ccc2nnc(-c3cccnc3)n2n1)C(=O)O 4327914 MTOCHBWHLWHWEV-JTQLQIEISA-N 315.358 2.142 0 3 DEAF Cn1ccc(S(=O)(=O)c2ccc3c(c2)CCC[C@H]3CN)c1 49111387 DTGCKRSTUGDUMV-ZDUSSCGKSA-N 304.415 2.237 0 1 DEAF COC[C@H]1Cc2c(-c3cc[nH]n3)sc(SC)c2C(=O)N1 145643368 UHDYVWQTUFNUMX-SSDOTTSWSA-N 309.416 2.161 0 1 DEAF C/C=C/c1ccc([C@H]2[C@@H](CO)N[C@@H]2CNC(=O)C2CCC2)cc1 95667333 OIPJYHJYWJZMRO-UPNWFMKASA-N 314.429 2.052 0 1 DEAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc(F)c(F)c3[nH]2)c1 587259958 KKPPGGSQBUQGMJ-NSHDSACASA-N 316.311 2.183 0 1 DEAF COC(=O)c1cc(Cl)c2[nH]c(/C=C/S(C)(=O)=O)nc2c1 586922930 DVJWKTPNYARBPP-ONEGZZNKSA-N 314.750 2.018 0 1 DEAF COC(=O)c1ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2n1 586904244 SCKWAAZUZHRAMD-FZMZJTMJSA-N 309.325 2.314 0 1 DEAF N[C@H](Cc1cccc(Br)c1)c1nc2cnncc2[nH]1 586984170 NOJQJHABLGIJSS-SNVBAGLBSA-N 318.178 2.358 0 1 DEAF CCn1c(=O)cc(OCC(=O)N2CCCC2)c2ccccc21 5066977 UXSQOYYJYRLYLQ-UHFFFAOYSA-N 300.358 2.023 0 3 DEAF COC(=O)/N=c1\[nH]c2ccc(NC(=O)c3cccs3)cc2[nH]1 13005189 JCTLTGIHDXFGFP-UHFFFAOYSA-N 316.342 2.477 0 1 DEAF C[C@@H]1C=C(C(=O)NC2CC2)O[C@H](OCc2ccc(CO)cc2)C1 13657359 PYIMFIKMQFYLIY-PXAZEXFGSA-N 317.385 2.241 0 3 DEAF C[C@H](NC(=O)c1nnn(-c2ccccc2)c1N)c1ccccc1 424306 GUYJFKMMPOBEMP-LBPRGKRZSA-N 307.357 2.341 0 1 DEAF COc1ccc2c3ncn(CCN4CCCC4)c(O)c-3nc2c1 8606832 FCUGJARRRSXYPU-UHFFFAOYSA-N 312.373 2.346 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N1CCc2ccccc2[C@H]1C(=O)O 29562365 RQNJZJWVHWXXPD-YGRLFVJLSA-N 321.398 2.113 0 1 DEAF COc1nccc2[nH]nc(-c3ccnc(-c4cnn(C)c4)c3)c12 114771884 GJSHWRYZSDDAEQ-UHFFFAOYSA-N 306.329 2.429 0 1 DEAF CCOC(=O)CCCOc1cc([C@@H]2CNC(=O)C2)ccc1OC 29236183 IYKCJPHQRHPCQS-ZDUSSCGKSA-N 321.373 2.021 0 1 DEAF O=C(CC(=O)c1nnn[nH]1)c1ccc(Oc2ccccc2)cc1 28364859 KXXUXKOURCEXRK-UHFFFAOYSA-N 308.297 2.448 0 1 DEAF COc1cc2nc(SCc3c[nH]cn3)oc(=O)c2cc1OC 27526485 XGLGADJGRFSMHX-UHFFFAOYSA-N 319.342 2.221 0 1 DEAF CCC[C@H]1NC(=O)c2cccnc2-n2c1nc1ccccc1c2=O 61921379 MXPDIKOZDWEJQG-CQSZACIVSA-N 320.352 2.365 0 3 DEAF Cc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1 95552352 KLTJANHLSXYJDD-UHFFFAOYSA-N 319.382 2.214 0 1 DEAF Oc1nc(O)c2ccc(COc3ccc(F)c(F)c3)nc2n1 587368347 OBSTXAMEINJVMC-UHFFFAOYSA-N 305.240 2.293 0 1 DEAF Cc1ccc(CCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1N 587250178 JNJJXRHKHYDEHG-UHFFFAOYSA-N 302.769 2.046 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cccn1CC(=O)O)[C@@H](C2)C3=O 587432064 UEJDMTASMFHTLZ-APPDUMDISA-N 313.309 2.070 0 1 DEAF CCCc1c(O)ccc2c1O[C@@](C)(CN1CCOCC1)CC2=O 587474207 FQERMZYXGDFYAD-GOSISDBHSA-N 319.401 2.401 0 1 DEAF CC(C)(C)OC(=O)N1CCN(c2ccccc2[C@@H](N)N=O)CC1 957737295 KQOZXJZBJWKJDW-AWEZNQCLSA-N 320.393 2.467 0 1 DEAF COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2CC[C@@H](C2)[C@@H]1CNC(C)=O 1772598609 QHWUCVFOOKJRNN-NZRMSGFPSA-N 314.385 2.067 0 1 DEAF COC(=O)N1C(=O)[C@](c2ccsc2)(C(C)C)N1C(=O)OC 15924604 JVWBEDOJCYZLKX-CYBMUJFWSA-N 312.347 2.191 0 3 DEAF COc1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2 3814468 ADERJSHNQMYPEE-GHXNOFRVSA-N 310.309 2.229 0 1 DEAF CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1 4238300 LTZQIBKHNDIZHA-UHFFFAOYSA-N 307.357 2.254 0 1 DEAF COC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)C[C@H]2CC[C@H]1N2C 100974845 KXYMHOPZXNZJHG-UMPJEAMMSA-N 319.401 2.443 0 1 DEAF CCCCCn1ncc2c(N)c(C(=O)N3CCCC3)cnc21 26575109 QOWPYKSBMBZZKS-UHFFFAOYSA-N 301.394 2.440 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)CCC2=C(CO)C(=O)O[C@H]2C=C1C 2356462234 KHGWZYVQWFPLPX-CVEARBPZSA-N 306.358 2.209 0 1 DEAF CC(=O)Nc1ccc2c(c1)nc1n2[C@H](CNC(C)C)COC1 2356673106 CCQVIARCVXQBQL-CYBMUJFWSA-N 302.378 2.064 0 1 DEAF Nc1nc2ccc(C(=O)c3ccccc3)cc2n1C[C@H]1CCNC1 84688163 SBQFYAKMATVXRW-ZDUSSCGKSA-N 320.396 2.459 0 1 DEAF Cc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)O)C(C)C)co1 82070013 WXGWVOKGAQUUSD-CYBMUJFWSA-N 302.330 2.489 0 1 DEAF CC1(C)Cc2n[nH]c(=O)c3cccc4c3c2c(n4C[C@@H]2CO2)C1 146750795 CHUANYXVPMSWFM-SNVBAGLBSA-N 309.369 2.401 0 1 DEAF O=S1(=O)N=C(NC23CCCC2CCC3)O[C@H]2CCCC[C@H]21 96273949 BYNOPQLWDDZIKL-SBEAFCBVSA-N 312.435 2.326 0 1 DEAF O=C1NCCOc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21 299867072 PTVIMXFZYLNRFY-UHFFFAOYSA-N 323.352 2.219 0 1 DEAF CN(C)S(=O)(=O)CCc1nc2cccc(C(F)(F)F)c2[nH]1 586930551 LSBPIJZYLOMJRU-UHFFFAOYSA-N 321.324 2.016 0 1 DEAF COc1c(F)ccc(F)c1-c1nc2c(O)nc(S)nc2[nH]1 587133060 PAWMFIWPMUUIHD-UHFFFAOYSA-N 310.285 2.301 0 1 DEAF CCOc1n[nH]c(-c2nc3ccc(C(=O)OC)nc3[nH]2)c1Cl 587064876 HZQVJKIKPRXYEV-UHFFFAOYSA-N 321.724 2.187 0 1 DEAF Cn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nn1 587583493 SMIAVRQGKWZPHX-WMLDXEAASA-N 323.308 2.224 0 1 DEAF Ic1cnc2[nH]c([C@@H]3CCOC3)nc2c1 586912767 VOODVXXGDOECPM-ZCFIWIBFSA-N 315.114 2.066 0 1 DEAF CCSC(=O)C[C@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962926632 YAZYFMFVUHCNRC-WFASDCNBSA-N 311.378 2.310 0 1 DEAF N[C@@H](C(=O)O)c1cc(CP(=O)(O)O)cc(-c2ccccc2)c1 13650398 OSDRPSFMZUEBEL-CQSZACIVSA-N 321.269 2.116 0 1 DEAF Nc1nc(N)c2cc(CNc3ccc(C(=O)O)cc3)ccc2n1 27709026 JEWWEKATVXVSAS-UHFFFAOYSA-N 309.329 2.105 0 1 DEAF O=C(c1csnn1)N1CCC2(CC1)CN(c1ccccc1)C2 4238093 WOQHVTTYQRAHPK-UHFFFAOYSA-N 314.414 2.281 0 1 DEAF CO[C@@H]1CCN(C)[C@@]23CC(C)=C[C@@H](Cc4nc(O)ccc42)[C@H]13 2356433902 YJQCCPULUOYKEZ-XFHKCVFHSA-N 300.402 2.472 0 1 DEAF Cc1cc(N)ncc1CNC(=O)c1cnn(Cc2ccccc2)c1 114079485 VEZNOACNEPSKKA-UHFFFAOYSA-N 321.384 2.147 0 1 DEAF COc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)C(C)C)cc1F 61902515 WYCHDGUOGBJYMM-MRXNPFEDSA-N 308.353 2.420 0 3 DEAF C[C@@H]1C(=O)[C@@]23C[C@@]14C=CC[C@@H]1NC[C@]2(c2ccccc2NC3=O)[C@H]14 2356497586 SEQOKLZEILJFPO-BILIAWRUSA-N 320.392 2.020 0 1 DEAF CC1=CC(=O)[C@@H]2C3=C(CC[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O 2481 URTQKYFPDHWPGU-APWZRJJASA-N 324.332 2.128 0 1 DEAF biogenic CCOC(=O)[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)OC 95553329 OKGYUYKOENCFFA-AWEZNQCLSA-N 302.330 2.397 0 1 DEAF COC(=O)c1ccc2nc([C@H](N)c3ccsc3)[nH]c2c1OC 587026257 WGIKNPFBEMNNEI-LLVKDONJSA-N 317.370 2.468 0 1 DEAF O=C(O)C[C@@H](O)Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586887597 GAFWNFUBCPLSDP-ZDUSSCGKSA-N 324.336 2.172 0 1 DEAF N[C@@H](c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C1COC1 587255474 HJEPRRNUZUYAFX-MRXNPFEDSA-N 307.353 2.440 0 1 DEAF CC[C@H](CO)NCCOCCOc1cc(C)ccc1Cl 1857649766 SOEOWBPQCQLJGI-CYBMUJFWSA-N 301.814 2.404 0 1 DEAF O=Cc1ccc(OCC(O)COc2ccc(C=O)cc2)cc1 5750451 NKTZWPATODENDN-UHFFFAOYSA-N 300.310 2.130 0 1 DEAF CCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 13740741 JKTCZPCDEUBDBJ-UHFFFAOYSA-N 303.410 2.441 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@H](C)[C@@H]4[C@@H](C2)N(C)CC[C@]341 169310917 XENDXLLQEKTAFL-DLYXCYCWSA-N 313.397 2.179 0 1 DEAF O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCCCC1 429328 QTYDVLGYTLTTTI-UHFFFAOYSA-N 311.341 2.155 0 1 DEAF COc1cc(O)cc([C@@H]2COc3c(ccc(O)c3OC)C2=O)c1 2356456191 UNGFTXWWODIFCO-ZDUSSCGKSA-N 316.309 2.474 0 1 DEAF C[C@H]1CCC(=NNc2ccccc2)c2ncc(C(=O)O)c(=O)n21 6037397 ZEKGTEVPPLLXID-JTQLQIEISA-N 312.329 2.113 0 1 DEAF COCCNC(=O)c1[nH]cc(C(=O)O[C@@H]2C[C@@H]3CC[C@@H]2C3)c1C 101092641 CWXZLJAAOACKQS-YRGRVCCFSA-N 320.389 2.045 0 1 DEAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cccnc4)cc3C[C@@H]12 28241376 AAAATQFUBIBQIS-IRXDYDNUSA-N 323.352 2.135 0 1 DEAF CSc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc1 64512203 WFWBHLDSJNOGFB-MROQNXINSA-N 307.371 2.225 0 1 DEAF COc1cc(C=O)c(OCc2cccnc2-n2cccn2)cn1 146102942 ZINDRZKXBJAPGR-UHFFFAOYSA-N 310.313 2.062 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@@H]2CC[C@@H]1CN2C 144274061 KAVKRBZLNSOOJY-BFVZDQMLSA-N 323.824 2.143 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(CCCC4(C1)OCCO4)[C@@H](C2)C3=O 587452936 MMCNJSWBNRVWBO-SUMWQHHRSA-N 316.353 2.499 0 1 DEAF CO[C@H](C)COC1CCC(c2nc3c(O)ncnc3[nH]2)CC1 587950617 BSINSMYHJPJJRI-KPPDAEKUSA-N 306.366 2.136 0 1 DEAF CCN1c2ncc(CCCO)cc2C(=O)N(C)c2cccnc21 5842230 YPXOKVIWPKXGGH-UHFFFAOYSA-N 312.373 2.150 0 1 DEAF Nc1nc2c(Cc3cccc(C(F)(F)F)c3)c[nH]c2c(=O)[nH]1 13861144 CBTABLJYKHBPFF-UHFFFAOYSA-N 308.263 2.443 0 1 DEAF CCOC(=O)[C@@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1cccnc1 169730676 IRSAFVQUPYRISG-GJZGRUSLSA-N 312.325 2.468 0 1 DEAF O=C1c2ccccc2C2=NC(=S)N[C@H](c3cccc(CO)c3)[C@H]12 169726064 JYJNNRRYVHDWRB-LSDHHAIUSA-N 322.389 2.410 0 1 DEAF COc1ccc2nc(Cc3nc4cc(C(=N)N)ccc4[nH]3)[nH]c2c1 28569594 SGOHQLWVNHDEHF-UHFFFAOYSA-N 320.356 2.323 0 1 DEAF COC(=O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)Nc1ccc(Cl)cc1 28094063 XIWDKKMLXLWQMI-XQHKEYJVSA-N 307.733 2.021 0 1 DEAF CC(=O)NCn1cc(-c2cccc(C(F)(F)F)c2)c(=O)o1 28357497 UGZVJVFWQPSXCB-UHFFFAOYSA-N 300.236 2.221 0 1 DEAF COc1cc2c(cc1O)[C@H]1[C@H]3C(=CC[C@H]1OC2=O)CCN3C 2356784506 OWLDOXLNJGFHQR-FVQBIDKESA-N 301.342 2.058 0 1 DEAF CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccc(C)cc1 36387764 UNADMITZYNGRDB-UHFFFAOYSA-N 300.362 2.452 0 3 DEAF C[C@@H]1NC(=O)[C@H]2c3[nH]c4ccccc4c3CCN3CCC=C1[C@H]23 14855333 PLEVOJMDNFPZJV-SDDDUWNISA-N 307.397 2.327 0 1 DEAF biogenic C[C@]1(C(=O)CO)C=C2CC[C@H]3[C@](O)(CO)CCC[C@]3(C)[C@H]2CC1 137478120 MLILHESQKRQFGI-ZPKKHLQPSA-N 322.445 2.214 0 1 DEAF Cc1nc(Cl)c2[nH]c(=O)n(-c3cccc(C(C)(C)O)c3)c2n1 45290453 QNVKWNINBQDOSL-UHFFFAOYSA-N 318.764 2.298 0 1 DEAF CNC(=O)c1cc(NC(=O)Nc2ncc(C)s2)ccc1OC 621430223 OJHQLOTWWMTGLN-UHFFFAOYSA-N 320.374 2.464 0 1 DEAF Nc1ccc(Cc2nc3cc(Br)cnc3[nH]2)cn1 587253691 NKMTXCJUGUKPIY-UHFFFAOYSA-N 304.151 2.288 0 1 DEAF CCOC(=O)CNC(=O)NCc1cccc(-c2cccnc2)c1 584905138 MLAVNVQEXCHEOH-UHFFFAOYSA-N 313.357 2.111 0 1 DEAF in-vitro C[C@@H](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)N(C)C 587190574 IKEJLXKCVTZZHP-YFKPBYRVSA-N 307.707 2.469 0 1 DEAF Cc1nc2c(o1)CCC[C@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962890069 BHJFSCGDJSINSY-SUMWQHHRSA-N 316.332 2.301 0 1 DEAF CC(C)(O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772642299 GVCLOBVRZJLLSP-UHFFFAOYSA-N 312.373 2.202 0 1 DEAF COc1ccc2nccc([C@H]3OC(=O)N4CCC(=O)C[C@H]34)c2c1 5550311 RXOJZJOWFPUODE-HZPDHXFCSA-N 312.325 2.468 0 1 DEAF COc1ccc(CNC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)cc1 5870128 KTTVWAHNHWBAHY-YCPHGPKFSA-N 315.369 2.067 0 1 DEAF O=C(O)[C@@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)N1CCc3ccccc31)[C@@H]1C[C@H]21 13152818 SAUZXUNTWRNGJU-BUJMLFLGSA-N 309.365 2.345 0 1 DEAF Cc1ccc(Cn2sc(=O)n(Cc3ccccc3)c2=O)cc1 13985239 RNUOODCFIXBGHO-UHFFFAOYSA-N 312.394 2.477 0 1 DEAF O=C1N=C(N2CCOCC2)CN1c1ccc(Br)cc1 22139 OOKDHYNXDLILBH-UHFFFAOYSA-N 324.178 2.120 0 1 DEAF CN(CCc1cn[nH]c1)Cc1nc(Cc2ccccc2F)no1 20910458 WCKDHQCEPHWAFL-UHFFFAOYSA-N 315.352 2.197 0 3 DEAF O[C@@]1(Cc2ccc3c(c2)COC3)c2ccccc2C2=NCCN21 26656036 PAUGYTKINAJCMM-IBGZPJMESA-N 306.365 2.180 0 1 DEAF Cc1ccc(CN2CCN(Cc3ccncc3)C[C@H]2CCO)o1 36385646 UCTXCMVBDKEYNC-QGZVFWFLSA-N 315.417 2.052 0 3 DEAF O=C(O)c1ccccc1C[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1 40640030 MDJNXWMURLYTQK-UJDVCPFMSA-N 317.385 2.406 0 1 DEAF C[C@@]1(O)C2=NCCc3cc4c(c(c32)-c2ccc(O)cc21)OCO4 15265651 UZRKCBVXWUKPLJ-SFHVURJKSA-N 309.321 2.354 0 1 DEAF biogenic CCC[C@@H](N)[P@](=O)(O)C(=S)NCCc1ccccc1 40873715 LQIWHBSGUQTHAU-LBPRGKRZSA-N 300.364 2.459 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cnc4[nH]cncc1-4)[C@@H](C2)C3=O 587438851 IJEAEYAFXQLOAF-MGPLVRAMSA-N 307.309 2.407 0 1 DEAF COC(=O)c1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1OC 587086069 QYYUOQZLIYOSRX-UHFFFAOYSA-N 318.720 2.469 0 1 DEAF C[C@H](O)c1ncc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)s1 587022601 RQJUEXXXGFGFPM-LURJTMIESA-N 316.342 2.071 0 1 DEAF c1ccc2c(c1)OC[C@@H](c1nc3ccc(-n4cnnn4)cc3[nH]1)O2 586918222 LLPOYWVPFIPQIP-HNNXBMFYSA-N 320.312 2.051 0 1 DEAF NS(=O)(=O)Cc1ccc(-c2nc3c(Cl)cncc3[nH]2)cc1 586930331 PSCLZENLVKXFSG-UHFFFAOYSA-N 322.777 2.067 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CNC(=O)OC(C)(C)C)O2 587385151 BXKAPOSVXACROG-JTQLQIEISA-N 306.362 2.436 0 1 DEAF Cc1cc2c(cc1O)[C@@H](c1cn3ccccc3n1)N[C@H](C(=O)O)C2 963489050 HLURGIHXMWVMSB-GUYCJALGSA-N 323.352 2.037 0 1 DEAF Oc1c([C@@H](c2cnccn2)N2CCOCC2)ccc2cccnc12 144856532 QQQYRFKIAWLFSX-KRWDZBQOSA-N 322.368 2.152 0 1 DEAF C/C=C/C(C)=C/[C@@H](C)C(=O)C[C@@H]1C[C@H](CC(N)=O)CC(=O)O1 5132731 FFZDOSTVPSVWNB-PJDFWCPNSA-N 307.390 2.301 0 1 DEAF in-vitro S=C(NCc1ccccc1)Nc1cc(-n2cccn2)ncn1 1772579006 ORWMMVNMLMKXLJ-UHFFFAOYSA-N 310.386 2.149 0 1 DEAF NS(=O)(=O)c1ccc2c(c1)CC[C@H]2NC(=O)C1CCCCC1 13686398 XUDBTOFDMYBQSW-OAHLLOKOSA-N 322.430 2.018 0 1 DEAF in-vivo COc1ccc2c(c1)c1c(O)oc(=O)nc1n2Cc1ccccn1 169721507 ZXVRTHNEVCBHPW-UHFFFAOYSA-N 323.308 2.300 0 1 DEAF CCN(CC)C(=O)[C@H]1CCC[C@@H](NC2CCC2)CN(C)C(=O)C1 2356320677 BAPJGXLVXKRJJX-GOEBONIOSA-N 323.481 2.014 0 1 DEAF O=C(c1cnccn1)N1CCC2(CC1)CN(c1ccccc1)C2 3955778 ABNPHIKEDKGPMD-UHFFFAOYSA-N 308.385 2.219 0 1 DEAF O=C(O)CCCn1cccc(C(=O)NC2CCCCCC2)c1=O 103263577 ZIYHRNUUMSIKNG-UHFFFAOYSA-N 320.389 2.166 0 1 DEAF CC(=O)O[C@]12C(=O)C[C@@H]3CCC[C@H](C)[C@]3(C)[C@H]1OC(=O)[C@H]2C 2356751621 YYMLSDZZIONHQX-GWJMECCESA-N 308.374 2.265 0 1 DEAF CC(=O)C[C@H](OC(C)=O)C1=CC[C@@H]2[C@H](C[C@H]1C)OC(=O)[C@@H]2C 33981031 XXKCCBFCBFYRGB-VEVAPSHJSA-N 308.374 2.431 0 1 DEAF C[C@]12CC(=O)[C@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@H]1CC(=N)N2 36088344 LLAKESJIQFAQJA-ZHQIRNFASA-N 304.434 2.498 0 1 DEAF O=S(=O)(O)c1ccc2nc(CCc3cccc(O)c3)[nH]c2c1 586896851 ZVMPFOAPLJNZRE-UHFFFAOYSA-N 318.354 2.300 0 1 DEAF CN1CCN(c2ccc3[nH]c(-c4ccc(CO)cc4)nc3c2)CC1 586895590 OHSLKNPKBJHCJO-UHFFFAOYSA-N 322.412 2.474 0 1 DEAF Cn1ncc2c(NC3CCC(N)CC3)nc(C(C)(C)C)nc21 72143753 LIVJYDZNLVANMU-UHFFFAOYSA-N 302.426 2.343 0 1 DEAF CCN1CCC([C@@]2(C)NCCc3c(C(=O)O)cccc32)CC1 963129454 FDGZYBPDDSDMRU-GOSISDBHSA-N 302.418 2.478 0 1 DEAF COc1cc(C(=O)OC[C@@H]2CCN3CCC[C@@H]23)cc(OC)c1O 14491693 CPGPVAIXENBPDT-AAEUAGOBSA-N 321.373 2.051 0 1 DEAF biogenic CC(C)(C)OC(=O)[C@@H]1[C@H](O)C=CC[C@H]1[S@@](=O)c1ccccc1 205700757 YFMRZADBMFZXPC-KXMBVRIMSA-N 322.426 2.442 0 3 DEAF COc1ccc2[nH]c3c(c2c1)CC(=O)N1CCC[C@H](C[C@H]3O)C1 1654395 ADHUSIZSJQFHMD-BDJLRTHQSA-N 314.385 2.395 0 1 DEAF Cc1ccc(-c2nc3nc(CN4CCCC4)cc(O)n3n2)cc1 20898216 XBAAAUZYFFGLNZ-UHFFFAOYSA-N 309.373 2.401 0 1 DEAF CC[C@H]1CCC[C@@H](CC)N1CCCNC(=O)CN1CCCC1=O 27760615 WVKYCMFQXCGLQL-IYBDPMFKSA-N 323.481 2.158 0 1 DEAF C[C@]1(S(=O)(=O)c2cccc3ccccc23)SC(=O)NC1=O 29214533 URGIFCYPBXJLRH-CQSZACIVSA-N 321.379 2.313 0 1 DEAF CO[P@](=O)(N[C@@H](CC(C)C)C(N)=O)Oc1ccccc1 29342668 JDZXIHVCIAZXTO-FKIZINRSSA-N 300.295 2.310 0 1 DEAF CCNC(=O)c1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1 22939741 OUHAZUDWFABOKW-LJQANCHMSA-N 323.440 2.431 0 1 DEAF O=c1c2ccccc2nc2n1[C@H](O)[C@H](O)c1c-2[nH]c2ccccc12 14689120 BQJHWRYMRYEXIF-CRAIPNDOSA-N 319.320 2.083 0 1 DEAF biogenic Nc1cc2nc(-c3cccc(OCC(F)F)n3)[nH]c2cc1N 587126678 XNZZBBGISQBGFP-UHFFFAOYSA-N 305.288 2.433 0 1 DEAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(N)nccc3[nH]2)cc1 587787798 WVJZQCMNUWECMG-RYUDHWBXSA-N 308.341 2.484 0 1 DEAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2c(Cl)ncnc2[nH]1 587095137 YHLISNPLDMUTNR-SCSAIBSYSA-N 307.663 2.136 0 1 DEAF Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl 1857567478 ASZRMDJCEACILM-UHFFFAOYSA-N 307.759 2.319 0 1 DEAF CN(Cc1cnccn1)Cc1nc(Cc2ccccc2F)no1 55341384 YQNHGDGTRQXTHI-UHFFFAOYSA-N 313.336 2.222 0 3 DEAF O=C(c1ccc(Br)cc1)N1C[C@@H]2CNC[C@@H](C2)C1 103244603 SAVKGTCEBKGKEW-PHIMTYICSA-N 309.207 2.131 0 1 DEAF Cc1cn2c(CO)c(-c3cc4ccccc4oc3=O)nc2cn1 64447541 QDOMGRSFPSWMGQ-UHFFFAOYSA-N 307.309 2.303 0 1 DEAF Nc1nc(N)c2c(n1)NC(=O)[C@H](c1c(Cl)cccc1Cl)C2 299823405 FWYZJQBINTZJFC-YFKPBYRVSA-N 324.171 2.226 0 1 DEAF Nc1nn2c(=O)cc(-c3cccc(F)c3)[nH]c2c1-c1ccccn1 653668355 UNMSANRDDRDSOH-UHFFFAOYSA-N 321.315 2.473 0 1 DEAF CC1=C(c2ccc3nc([C@@](C)(O)C(C)C)[nH]c3c2)NNC(=O)C1 586886748 GQGLBLAODSKAOB-KRWDZBQOSA-N 314.389 2.182 0 1 DEAF CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC 13532854 DWUKVVALJWDAKP-UHFFFAOYSA-N 302.378 2.419 0 1 DEAF CCc1cccc(C[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1 13835541 OHCHJABKLRHRDP-SMDDNHRTSA-N 311.389 2.136 0 1 DEAF COc1ccccc1C(=O)Nc1cccc(-c2nncn2C)n1 1857581191 PZUUJWLFMCLFCB-UHFFFAOYSA-N 309.329 2.138 0 1 DEAF CSCCc1nc2nc(N3CCC[C@H]3C)ccc2[nH]c1=O 2498002 MHULEGGKXUKBQI-SNVBAGLBSA-N 304.419 2.212 0 1 DEAF CC1(C)OCC2=CC[C@H]3[C@](C)(CC[C@@H](O)[C@@]3(C)CO)[C@@H]2CO1 2356395650 RRYVAIMRWICAQE-SQDXWYPISA-N 310.434 2.491 0 1 DEAF NC(=O)C1CCN(c2c(Cl)cncc2-c2ccncc2)CC1 117589108 SINJDMQATRVKIQ-UHFFFAOYSA-N 316.792 2.499 0 1 DEAF CN(C(=O)Cn1c(=O)n2c3c(cccc31)CCC2)c1ccccc1 59824289 QITNMJPMKXOORP-UHFFFAOYSA-N 321.380 2.412 0 1 DEAF COc1ccc(N/C(=C/[N+](=O)[O-])NCCCn2ccnc2)cc1 101285153 LSMOUNDUZYEXRV-RVDMUPIBSA-N 317.349 2.059 0 1 DEAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4ccccc4c3)C[C@@H]12 26725679 HBCGUNKESUEQFW-HPEXNQPKSA-N 323.348 2.247 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)C[C@H]2OC(=O)C(C)=C2[C@@H](O)C=C1C 2356549275 XDVSLGQADFJLSF-RRFJBIMHSA-N 306.358 2.207 0 1 DEAF COc1ccc(C[C@@]2(O)COc3cc(OC)ccc3[C@@H]2O)cc1 14444039 QDPLHGPYMRPACW-ZWKOTPCHSA-N 316.353 2.103 0 1 DEAF biogenic COC(=O)[C@@H]1Cc2ncn(C(C)C)c2CN1C(=O)CC(C)(C)C 15676518 OWDAGXFVCMRRRZ-ZDUSSCGKSA-N 321.421 2.327 0 1 DEAF biogenic CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cs1 82088009 JXVPPAMKQCLTBQ-LLVKDONJSA-N 304.371 2.131 0 1 DEAF COc1ccc(S(=O)(=O)Cc2nc3cc(C)cnc3[nH]2)cc1 586920242 GJUJDKOHNLKLCE-UHFFFAOYSA-N 317.370 2.249 0 1 DEAF COC(=O)Cc1ccccc1-c1nc2ccc(C(=N)N)cc2[nH]1 587783353 PNHRGBVOHCNJMG-UHFFFAOYSA-N 308.341 2.229 0 1 DEAF CCOC(=O)c1[nH]cnc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587396352 JMQVRYAUBLVXRN-LBPRGKRZSA-N 315.329 2.184 0 1 DEAF COc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(C)c1OC 587560230 YKEPNJBKPVNZKD-UHFFFAOYSA-N 313.313 2.429 0 1 DEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCNC2 587595116 MYYLSFDXFTXOGT-CRAIPNDOSA-N 311.337 2.476 0 1 DEAF CC(C)(C)[C@H]1C=C(C(N)=O)O[C@@H](OCc2ccc(CO)cc2)C1 13656468 GZSRNPICEQERNT-GOEBONIOSA-N 319.401 2.473 0 3 DEAF COc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCCCCO)C2)cc1 13657353 SRWMQDLUNCETKN-XJKSGUPXSA-N 322.357 2.283 0 3 DEAF O=C(NN1CCCC1)[C@H]1Cc2c(sc3ccccc23)CN1 13833818 AJDYTRDOHLCCDD-CYBMUJFWSA-N 301.415 2.043 0 1 DEAF C[C@@H]1c2ccccc2CCN1C(=O)CNCC1(O)CCCCC1 201362627 HMFVDCDXLRFBDG-OAHLLOKOSA-N 316.445 2.417 0 1 DEAF COCCNc1ncc(C(=O)N2CCCC2)c(-c2ccco2)n1 82142741 YHVPEPUFADSWAG-UHFFFAOYSA-N 316.361 2.031 0 1 DEAF COC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc(C)cc2)n1 82073414 LUQNRHCEVQZIHL-AWEZNQCLSA-N 314.341 2.428 0 1 DEAF CC(C)(C)c1cccc2nc([C@@H](N)CCCNC(N)=O)[nH]c12 587259289 IGRCPBCECWJEFN-NSHDSACASA-N 303.410 2.309 0 1 DEAF C[C@@H](c1nc2c(S)nc(S)nc2[nH]1)n1cc(Cl)cn1 587082321 OKXXGLTWDMOVKB-BYPYZUCNSA-N 312.811 2.390 0 1 DEAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3ncc[nH]c-3n2)cc1 586950230 DEEDOTZYDDHUOO-UHFFFAOYSA-N 317.374 2.122 0 1 DEAF COc1c(CC(=O)C(C)C)c(=O)n(C)c2c(OC)cccc12 14819690 DIUJWBJYQHUELV-UHFFFAOYSA-N 303.358 2.323 0 1 DEAF biogenic,in-vitro CCCn1c2ccc(OC(C)=O)cc2c2c(O)oc(=O)nc21 169721501 BLYGPJPTZBBUSQ-UHFFFAOYSA-N 302.286 2.184 0 1 DEAF CC(C)=C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](C)C(=O)N21 209982369 AORFJRDEHPKMGH-XZJROXQQSA-N 323.396 2.447 0 3 DEAF CC(C)N1C(=O)[C@@H](C)Oc2ccc(C3=NNC(=O)C[C@@H]3C)cc21 27309882 XMIDPHDHXKOIDZ-WDEREUQCSA-N 315.373 2.069 0 1 DEAF CC1(C)[C@@H](CCCO)C[C@H]1n1cnc2c(Cl)nc(N)nc21 28635645 VRZGWHLGKWDSEI-DTWKUNHWSA-N 309.801 2.422 0 1 DEAF O=C1[C@@H](Cc2ccccc2)C(=O)N(CC2CC2)[C@H]2SC=CN12 28769680 IIGOSFLBSHEZIX-PBHICJAKSA-N 314.410 2.428 0 1 DEAF CC(=O)Nc1ccc(SCCN2CC[C@@H](O)CCC2=O)cc1 36383100 CLRNDGKKHCFEOU-AWEZNQCLSA-N 322.430 2.111 0 3 DEAF COc1ccc2c(OC)c3c(nc2c1OC)O[C@@H](C(C)(C)O)C3 15119367 KEQCVKMHHPQLBP-GFCCVEGCSA-N 319.357 2.335 0 1 DEAF biogenic c1cc([C@@H]2CCCN(CCc3cn[nH]c3)C2)nc(NC2CC2)n1 40897774 XDMVOJGTQPXEOU-CQSZACIVSA-N 312.421 2.196 0 1 DEAF in-vitro CCN(CC)Cc1ccc(OCCN2CCN(C)CC2)cc1 49047481 HJHNSFAIVNLLMB-UHFFFAOYSA-N 305.466 2.155 0 1 DEAF COc1ccc(N2CCc3nc(NC(C)=O)sc3C2)cn1 143510322 AKXHXILPRZZFHJ-UHFFFAOYSA-N 304.375 2.068 0 1 DEAF 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]4N2Cc1ccc(F)c(F)c1 261188009 YDLWLZDVUCXHBW-OAMWYYLGSA-N 301.336 2.225 0 1 DEAF O=C1NC(=O)[C@H](c2cccc(C(F)(F)F)c2)N2CCCC[C@@H]12 299823361 DNFVFVDGWDYZQP-RYUDHWBXSA-N 312.291 2.257 0 1 DEAF CCNC(=O)CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587229768 CQIXVQLPCUSASP-UHFFFAOYSA-N 321.690 2.045 0 1 DEAF CN1CC[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584581 YTMLKBVBMUMSND-QAPCUYQASA-N 311.337 2.428 0 1 DEAF FC(F)(F)Oc1cccc2nc(C[C@@H]3COCCO3)[nH]c12 586909556 GUUMEYGKOKGKNQ-MRVPVSSYSA-N 302.252 2.419 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c[nH]nc1-c1cnn(C)c1)O2 587392094 QQOCJKGHLYTCFF-OAHLLOKOSA-N 323.356 2.407 0 1 DEAF COc1cc2c3c(c1)OC1(CC4(CC(C(=O)O)C4)C1)[C@@H](C2)C3=O 587448199 ADUXLWNFXUCMIE-GOFUQTAJSA-N 314.337 2.456 0 1 DEAF O=C1NC[C@H](Cc2ccccc2)N(CC2CCCCC2)C1=O 13662259 SCEKHGFCEOZHCD-INIZCTEOSA-N 300.402 2.136 0 3 DEAF COC(=O)c1cccc(OC)c1-n1sc2ncccc2c1=O 13738549 BASBYFCCYUUSAA-UHFFFAOYSA-N 316.338 2.242 0 1 DEAF CNC(=O)CCN[C@@]1(c2ccccc2Cl)CCCCC1=O 1857567974 JLBVZJAELYXGBI-MRXNPFEDSA-N 308.809 2.404 0 1 DEAF C[C@@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@@]34C)[C@@H]1CC[C@@H]2C(N)=O 26384834 BLXUFWFNFRBFNQ-CEOCMZBWSA-N 316.445 2.385 0 1 DEAF Nc1cc(C(=O)N2CCCC2)cn2nc(-c3cccs3)nc12 26975784 GQKCFPTZFMHPET-UHFFFAOYSA-N 313.386 2.276 0 1 DEAF C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccc(F)cc1c2=O 61931326 CCKAAQSNCWGRAP-VIFPVBQESA-N 309.300 2.329 0 3 DEAF O=C(O[C@H]1CN2CCC1CC2)[C@@H](CO)c1ccc(Cl)cc1 29412332 CYYBFCLLGHKJRN-GJZGRUSLSA-N 309.793 2.053 0 1 DEAF CC(=O)Nc1ccccc1-c1c2n(c3c(c1=O)CCC3)CCN2 139320481 YLQHMYJAQYNNIV-UHFFFAOYSA-N 309.369 2.388 0 1 DEAF COc1ccc([C@H](CN2CCNCC2)C2(O)CCCCC2)cc1 40894860 WOVYVTANZSOFJK-SFHVURJKSA-N 318.461 2.379 0 1 DEAF in-vitro O=C(NC(=O)c1c(O)cccc1O)N[C@@H]1CCc2ccccc21 43075827 GGROFGQUXKCNCF-GFCCVEGCSA-N 312.325 2.225 0 1 DEAF Nc1nc(N2CCCCC2)c2c(n1)[nH]c1ccc(C(=O)O)cc12 221385042 BOGKDFCTPXXPBA-UHFFFAOYSA-N 311.345 2.382 0 1 DEAF NC1=N[C@]2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCC1 149318619 AOHYTTMQYWIGBI-GOSISDBHSA-N 322.368 2.247 0 1 DEAF O=C([C@@H]1C[C@@H]2CCN(c3cccc(F)c3)C[C@H]2O1)N1CCCC1 96089048 UTNGMKBUAMSRJE-RRQGHBQHSA-N 318.392 2.432 0 1 DEAF C[C@@H]1CC(=O)N[C@@H]2C[C@H](NC(=O)c3ccccc3F)CC[C@@H]12 618012032 SOMIAZRJTPIWTR-MCYUEQNJSA-N 304.365 2.249 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cn[nH]c1 587871752 CDERNVGGSJMFOP-UHFFFAOYSA-N 300.293 2.500 0 1 DEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cncc(Cl)c2[nH]1 587257087 YWFVCYRHVVWYJP-SECBINFHSA-N 310.785 2.213 0 1 DEAF COc1nccc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c12 586926779 QFESMIUHNUYYBJ-UHFFFAOYSA-N 303.343 2.037 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(CCCS(=O)(=O)C1)CC2=O 587491236 KXUFFLORDMHMIU-MRXNPFEDSA-N 324.398 2.257 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C(=O)NC1CC1 587870281 CYGLNEWTOUBBIE-UHFFFAOYSA-N 317.320 2.007 0 1 DEAF Cn1ncc([C@H]2NC3(CC3)Cc3ccc(Br)cc32)n1 961614919 OHDUPQIIMLGNNI-ZDUSSCGKSA-N 319.206 2.345 0 1 DEAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccn(C)c(=O)c1 963636146 PWUFXGMOBGGAOI-ADLMAVQZSA-N 314.385 2.026 0 1 DEAF CC(C)(C)[C@]1(CO)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963238668 VUVHVRGEZXUTBM-CRAIPNDOSA-N 314.385 2.067 0 1 DEAF CC(=O)N[C@@H](C)c1nc(N)nc(N)c1-c1ccc(Cl)cc1 169342126 ODANDLYGGJQSAF-ZETCQYMHSA-N 305.769 2.159 0 1 DEAF Cc1cccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2ccccc2)c1 2356286596 HMIXSJQCYONQDR-WNRNVDISSA-N 311.381 2.003 0 1 DEAF CCCNS(=O)(=O)c1cc(-c2cc(C)no2)ccc1OC 7005104 RJXPARCGPMRBHV-UHFFFAOYSA-N 310.375 2.347 0 1 DEAF C[C@@H]1CC[C@@H](C(=O)O)N[C@@H]1c1cccc(N2CCOCC2)c1 7992016 DHTWOSUFEXXKBS-KCXAZCMYSA-N 304.390 2.037 0 1 DEAF C[C@H](C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C)[S@](=O)c1ccccc1 102080674 AIOAECAXKJDCSC-LWGGTIPFSA-N 321.442 2.351 0 1 DEAF CCn1c(=O)c2cnc3c(OC)cccc3c2n(C(C)C)c1=O 117790464 OCWUAPKGIXHEQM-UHFFFAOYSA-N 313.357 2.321 0 1 DEAF COC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NCCCc1ccccc1 66100589 JPZIIDWLXKLHRX-YVSFHVDLSA-N 313.397 2.347 0 1 DEAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2c(F)ccc(C)c2F)C1 61896050 VBCNAWBBPDWQHK-INIZCTEOSA-N 310.344 2.262 0 3 DEAF O=C(O)/C=C/c1cccc(-c2cncc(N3CCOCC3)n2)c1 45506533 YFZGNPRWWXZIMC-SNAWJCMRSA-N 311.341 2.078 0 1 DEAF COc1c(CC(=O)C(C)C)c(=O)n(C)c2c3c(ccc12)OCO3 85998291 SFIJYFZLTKDJHX-UHFFFAOYSA-N 317.341 2.043 0 1 DEAF O=S1(=O)C=C(c2cccc3ccccc23)S(=O)(=O)CCC1 221649663 KKLTWGURCFBFSG-UHFFFAOYSA-N 322.407 2.372 0 1 DEAF CCSc1nnc(CSc2nc3nc(C)ccn3n2)o1 40412588 KFGYPCKZLIQIOE-UHFFFAOYSA-N 308.392 2.220 0 1 DEAF CN(Cc1cccnc1)[C@@H]1CN(c2ccccn2)[C@@H]2CCCO[C@H]12 96064580 AQWBWMCREORIIP-LMMKCTJWSA-N 324.428 2.345 0 1 DEAF O=c1cc(-c2ccccc2)[nH]c2c(-c3ccc(O)nc3)cnn12 653685713 QMIIDBDXGAQKKV-UHFFFAOYSA-N 304.309 2.457 0 1 DEAF COC(=O)[C@@H]1COC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587530200 BKJDJXWIZVQXSU-KSSFIOAISA-N 316.353 2.089 0 1 DEAF CCN1C(=O)C[C@@]2(C=C1C)CC(=O)c1cc(C)cc(N)c1O2 587391486 MRJPMMAPHCHHGM-QGZVFWFLSA-N 300.358 2.437 0 1 DEAF CN(CCO)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587506144 NQRYAWOVICBEBE-SFHVURJKSA-N 303.402 2.213 0 1 DEAF Oc1cccc([C@H](O)c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 586888274 CBBBEJXHZSPYBA-VIFPVBQESA-N 310.235 2.111 0 1 DEAF CC(C)[C@@](C)(O)c1nc2ccc(CN3CCOCC3)cc2[nH]1 586890012 PCHXODGQTAUQEF-QGZVFWFLSA-N 303.406 2.259 0 1 DEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnn[nH]1 587594112 KHEMYJVBBQOLKW-XJKSGUPXSA-N 309.281 2.213 0 1 DEAF Nc1cc(C(=O)O)ccc1Cc1nc2ccnc(Cl)c2[nH]1 587249790 NHEPUAUTERDZMD-UHFFFAOYSA-N 302.721 2.483 0 1 DEAF C=C1NC(=O)c2cnn(-c3cccc(Br)c3)c2N1 957575059 SJDGMEFQGOZZIE-UHFFFAOYSA-N 305.135 2.261 0 1 DEAF CCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1c1cccc(O)c1 202707363 JGFOKSUOYSGHIT-AWEZNQCLSA-N 320.414 2.384 0 1 DEAF CN1CC[C@@H](C(=O)c2cncc(-c3ccc(C=O)cc3)c2)C1=O 205747472 YYVNYXRGZCOERI-INIZCTEOSA-N 308.337 2.222 0 1 DEAF CC(C)Oc1cc(C(=O)NCCN(C)C)c2ccccc2n1 1857572575 IMLPWTPDDAHKSU-UHFFFAOYSA-N 301.390 2.313 0 1 DEAF O=C(/C=C/[C@@H]1C[C@H](O)[C@H](O)C1)Nc1ccc(C(F)(F)F)cc1 102830980 PIWXBGKJMRKAIX-AQBVMBDESA-N 315.291 2.332 0 1 DEAF COc1cc([S@@](C)=O)ccc1-c1nc2ncc(O)cc2[nH]1 26375607 VSBRWMKNTLTMAA-NRFANRHFSA-N 303.343 2.077 0 1 DEAF CC(C)C[C@@H]1COc2cc(NC3CC3)ccc2S(=O)(=O)N1 72135049 ITTXBEXQUNKKOH-CYBMUJFWSA-N 310.419 2.346 0 3 DEAF CC(C)c1cc(CN2CCN(C3CCCC3)[C@H](CCO)C2)n[nH]1 38149475 RTJUEJCQVODECS-QGZVFWFLSA-N 320.481 2.344 0 3 DEAF Cc1nn(C)cc1-c1nc2cnccn2c1NC[C@@H]1CCCO1 45368677 GJDSZKHMNIBBQK-LBPRGKRZSA-N 312.377 2.029 0 1 DEAF O=S(=O)(c1ccc(F)cc1)N1CCN[C@@H](c2ccccc2)C1 299865360 NNEZRAYQLFJAPU-MRXNPFEDSA-N 320.389 2.161 0 1 DEAF Nc1nc(O)c2nc(-c3ncsc3-c3ccccc3)[nH]c2n1 587027752 JGBFUOOYJWLNFV-UHFFFAOYSA-N 310.342 2.431 0 1 DEAF COc1ccc(-c2cc(O)n(-c3nc(C(=O)O)cs3)n2)cc1 1772587505 HTRNAYFMISSGEX-UHFFFAOYSA-N 317.326 2.408 0 1 DEAF CC(C)C[C@@]1(C)NC(=O)N(CC(=O)N2[C@@H](C)CCC[C@@H]2C)C1=O 5866436 FLBKRIBHFCBROT-GDZNZVCISA-N 323.437 2.133 0 1 DEAF Ic1ccc([C@H]2C[C@H]3CC[C@@H]2N3)cn1 5933591 HFZMLKBIAFLYRM-BBBLOLIVSA-N 300.143 2.294 0 1 DEAF C[C@@H](Sc1nnc(N)s1)C(=O)N[C@H]1CCCC[C@H]1C 7535899 SDMBTWJVIIQXQQ-HLTSFMKQSA-N 300.453 2.296 0 1 DEAF CCCCCC(=O)N1C/C(=C(/C)COC2CCOCC2)C1=O 26378660 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CS(=O)(=O)/C=C/c1nc2ccc(Br)c(F)c2[nH]1 586926281 MUIGCKYVXDIMIN-SNAWJCMRSA-N 319.155 2.480 0 1 DEAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(F)cnc2[nH]1 587225065 MUNCENQQPYZEDE-SNVBAGLBSA-N 314.320 2.181 0 1 DEAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2c(O)ncnc2[nH]1 587233493 QRHBGOFJQQHCCN-IUCAKERBSA-N 319.365 2.219 0 1 DEAF COC(=O)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O 1857631165 HHMQHLDMDAEPGH-UHFFFAOYSA-N 313.309 2.040 0 1 DEAF Cc1cccn2cc(CCN3C(=O)c4ccccc4C3=O)nc12 1027048 RNLDLABHMQLSLW-UHFFFAOYSA-N 305.337 2.481 0 1 DEAF C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1 40892007 NTHUVTORAXKPJS-ZDUSSCGKSA-N 313.405 2.177 0 1 DEAF O=C1NN(c2ccc(C(F)(F)F)cn2)C(=O)[C@@H]2CCCC[C@@H]12 618014278 LQIWSFPVZTZIKP-NXEZZACHSA-N 313.279 2.285 0 1 DEAF CS(=O)(=O)Nc1ccccc1Cc1nc2cc(F)cnc2[nH]1 586949882 FDBMOTLFRLOYSC-UHFFFAOYSA-N 320.349 2.059 0 1 DEAF O=C(O)COCc1nc2ccc(F)c(Br)c2[nH]1 587563604 VJDJORIYBIOKNL-UHFFFAOYSA-N 303.087 2.066 0 1 DEAF O=C1COc2cc3[nH]c(C(F)(F)c4ccccn4)nc3cc2N1 587090361 PIIARRICTZUELW-UHFFFAOYSA-N 316.267 2.429 0 1 DEAF Oc1nc(O)c2ccc(-c3cnn(-c4ccccc4)c3)nc2n1 587557012 FEIULASYMGIWPQ-UHFFFAOYSA-N 305.297 2.289 0 1 DEAF Fc1cnc2[nH]c(-c3cnc4ncnn4c3C(F)F)nc2c1 587128750 PYBKFIYTEGAGJZ-UHFFFAOYSA-N 305.223 2.139 0 1 DEAF CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)NCCOC 5415853 GLUABAZTXMKAKE-KBPBESRZSA-N 312.454 2.060 0 1 DEAF biogenic CCc1c(C)nc2nc(NCc3ccc(F)cc3)nn2c1O 15668904 UZPQCVARHPOGQK-UHFFFAOYSA-N 301.325 2.452 0 1 DEAF COC(=O)[C@@H]1[C@@H](OC(=O)c2ccc(F)cc2)C[C@@H]2CC[C@@H]1N2C 169339034 JRPRINGETIYVSV-AJNGGQMLSA-N 321.348 2.007 0 1 DEAF Cc1cc2ccccc2n1CCNC(=O)c1ccc(C(N)=O)cc1 169351786 AZZFVBMAYUXLSE-UHFFFAOYSA-N 321.380 2.479 0 1 DEAF C[C@@H]1C[C@@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@@H]23)OC1=O 1857652591 ZZJDHIZRVHSRHS-HAGNTQDHSA-N 300.310 2.266 0 1 DEAF COc1cc(O)ccc1[C@H]1COc2c(ccc(O)c2OC)[C@H]1O 2356400316 WSIBKUAYDXNENO-IUODEOHRSA-N 318.325 2.325 0 1 DEAF C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@@H]1CCC2=O)C(=O)[C@H]1O[C@H]1C4=O 6041678 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2.077 0 1 DEAF COC(=O)c1ccc2[nH]c(SCCn3ccnc3)nc2c1 96924264 VWFWHHPUYVYAMQ-UHFFFAOYSA-N 302.359 2.338 0 1 DEAF CC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N1C[C@H]1C(=O)OC 253638318 KISPSGAZUSAHKJ-QAYVNIIMSA-N 305.374 2.002 0 1 DEAF COCn1c(C)cc2cc(NC(=O)c3nccnc3N)ccc21 618009750 HRMOTKCZRRXICI-UHFFFAOYSA-N 311.345 2.178 0 1 DEAF Cc1ccc(N2C[C@H](C)[C@@]3(CCN(c4cccnc4)C3=O)C2)nn1 299843467 RYZQPGOWMUHQMM-SCLBCKFNSA-N 323.400 2.059 0 1 DEAF COc1cc2c3c(c1)O[C@@](C(=O)O)(c1cccs1)[C@@H](C2)C3=O 587448697 BLAKDWDELKQWAT-MGPLVRAMSA-N 316.334 2.484 0 1 DEAF COC(=O)[C@H](OC)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587520794 FUXAVDUJSYJJAP-WMZOPIPTSA-N 318.369 2.477 0 1 DEAF O[C@@H](c1nc2cc(C(F)(F)F)ncc2[nH]1)C1CCOCC1 586913246 KHTZEKZVHHVDCR-LLVKDONJSA-N 301.268 2.437 0 1 DEAF O=C(O)c1cccc2c1CCN[C@H]2Cn1c(=O)oc2ccccc21 963126560 VUOLVSFJVTYAQI-AWEZNQCLSA-N 324.336 2.180 0 1 DEAF CC(=O)N1CC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1 169109273 VMYNMIVIUVJIHY-LBPRGKRZSA-N 322.372 2.053 0 1 DEAF c1cc2c(cc1Nc1cncc(N3C[C@@H]4C[C@H](C3)N4)c1)OCO2 1857629184 MMECOOXKMGUVCP-OKILXGFUSA-N 310.357 2.104 0 1 DEAF CCOC(=O)C1=C(CC)NC(=S)N[C@H]1c1cccc(O)c1 1857646636 DNCVEVLZJIWZTM-ZDUSSCGKSA-N 306.387 2.138 0 1 DEAF CO[C@H]1OC[C@]2(O)[C@H](OC(C)=O)[C@H]3CC(C)(C)C[C@@H]3[C@]3(C)C[C@]132 104361671 VFJHHENNFQFTOV-DKPUZWDHSA-N 324.417 2.114 0 1 DEAF in-man COc1cc2c(cc1OC[C@@H]1CCN(C)C1)N=C(N)C21CCC1 103244978 JNRMDRJLSGDMSO-GFCCVEGCSA-N 315.417 2.450 0 1 DEAF Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccno1 117587294 HOGOOOXGLFARMQ-UHFFFAOYSA-N 316.361 2.186 0 1 DEAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@]5(O)C[C@]43CO5)[C@H]1CC(=O)C2 2356507054 ONICYSBMOZSVKS-GPXREVQKSA-N 320.429 2.268 0 1 DEAF O=C(c1cccc(F)c1)N1CCOC[C@@H](Oc2cccnc2)C1 2356572160 QOYLVDICYKAZKK-INIZCTEOSA-N 316.332 2.141 0 1 DEAF O=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)ccc3[nH]2)c1 66128417 GYUSYTTYVRWNIY-UHFFFAOYSA-N 312.207 2.345 0 1 DEAF CC(=O)Nc1oc2ccc(C(C)(C)C)cc2c(=O)c1C(N)=O 34237183 SVTMJUVCKOJPKH-UHFFFAOYSA-N 302.330 2.148 0 1 DEAF COC(=O)[C@H]1CC[C@H](NC(=O)c2ccc(NC(C)=O)cc2)CC1 621476558 UIJVQNQGPSBBEV-CTYIDZIISA-N 318.373 2.107 0 1 DEAF COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1CN(C)C 653872518 OAXPZAPALNMAIG-UHFFFAOYSA-N 316.401 2.440 0 1 DEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(N)=O)N1 587749632 PUJJCFGQESDFBJ-FUXBKTLASA-N 315.186 2.213 0 1 DEAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2ccnc(N)c2[nH]1 587040094 JURMIRBARIFBII-VIFPVBQESA-N 321.406 2.523 0 1 DEAF COC(=O)c1cc2nc(Cc3ccc(OC)cc3F)[nH]c2cn1 587148502 JFEXENBIDCAUOC-UHFFFAOYSA-N 315.304 2.483 0 1 DEAF Nc1nc(Cl)c2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc2n1 587072906 ZUHZJEWBGVSQIZ-UHFFFAOYSA-N 322.155 2.667 0 1 DEAF COC1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C[C@H](C(=O)O)C1 587402333 BPEVOWCXEOVQLH-QGHHPUGFSA-N 317.341 2.306 0 1 DEAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2nc(Cl)c[nH]c-2n1 587094169 LLVACOCHGIXTAJ-SCSAIBSYSA-N 307.663 2.088 0 1 DEAF CCCN1[CH]NC2=C1CN(CC1CCCCC1)[C@H](C(=O)OC)C2 2356401822 PMABHPJGRQUMIW-INIZCTEOSA-N 320.457 2.460 0 1 DEAF Nc1nnc(-c2ccccc2S(=O)(=O)c2ccccc2)o1 103211940 IGDXIVLZWPWVRW-UHFFFAOYSA-N 301.327 2.152 0 1 DEAF CO[C@H]1CCN(C)[C@@]23CC(C)=C[C@@H](Cc4nc(O)ccc42)[C@@H]13 2356433900 YJQCCPULUOYKEZ-FRJURHEUSA-N 300.402 2.472 0 1 DEAF CC(C)CS(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 29215365 UQLDVVHHRTXEBG-WBVHZDCISA-N 322.474 2.324 0 1 DEAF CN(C)CCNC(=O)c1ccc(-c2cnn(C)c2)c2ccoc12 61908880 UPKQSAMAZYDRDO-UHFFFAOYSA-N 312.373 2.125 0 3 DEAF CCCCCNc1nc(NC(C)C)c2ncn(CC(=O)O)c2n1 66100324 HITTVEUIISTFNR-UHFFFAOYSA-N 320.397 2.333 0 1 DEAF CO[C@@H]1CCC[C@H](C)OC(=O)c2c(O)cc(O)cc2CC(=O)C1 15274355 FALVZFIZJLIGBM-IINYFYTJSA-N 322.357 2.344 0 1 DEAF biogenic COC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081579 XXABOSRXMKXFIV-JTQLQIEISA-N 320.370 2.428 0 1 DEAF CCCn1c(=O)c(NCCC(C)C)c2n(c1=O)C[C@H](C(C)C)N2 82206420 IQVNKRJZRIFEIC-CYBMUJFWSA-N 322.453 2.328 0 1 DEAF Cc1nccn1CC(=O)N1CC[C@]2(C)c3ccccc3N(C)[C@H]12 653795812 MPUYPJXFTUTSOA-QZTJIDSGSA-N 310.401 2.158 0 1 DEAF O=C1CCc2cc3nc(C[S@](=O)CC4CC4)[nH]c3cc2N1 586959159 LRAQWRQAYAFCLX-OAQYLSRUSA-N 303.387 2.106 0 1 DEAF CCn1cc(Br)c(Cc2nc3ccnc(O)c3[nH]2)n1 587001533 ZOKFKJOTNCGLNZ-UHFFFAOYSA-N 322.166 2.233 0 1 DEAF N=C(N)c1ccc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c2c1 587154802 HKDMQSGROPRRFP-APPDUMDISA-N 309.348 2.328 0 1 DEAF COC(=O)C12CC([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)(C1)C2 587442147 IMKRVEUKQXTRNX-CLZWDRBNSA-N 314.337 2.155 0 1 DEAF Nc1nc(NCc2ncco2)c2c(ccn2Cc2ccccn2)n1 1772607656 BXCRDOPJBCPUOD-UHFFFAOYSA-N 321.344 2.057 0 1 DEAF CCOC(=O)Cn1cc([C@@H](O)c2ccc3ccccc3c2)nn1 1772599275 XDABLPWHUWHSKO-KRWDZBQOSA-N 311.341 2.076 0 1 DEAF O=C(O)c1ccccc1NNC(=S)NCc1ccccc1 13805567 IECXDDIZDFLIDS-UHFFFAOYSA-N 301.371 2.376 0 1 DEAF C/C=C1/C[C@@](CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O 13805672 HHBHJZWCTGSGPC-YBSJANCESA-N 312.406 2.472 0 1 DEAF CO[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 14728220 JRLDUAGSJUMVDP-CVEARBPZSA-N 302.282 2.135 0 1 DEAF endogenous,in-man CC(=O)OC[C@@H]1CC[C@H](n2cc(Cl)c(=S)nc2O)O1 28710822 VYKHTSSUFZBIGB-IONNQARKSA-N 304.755 2.212 0 1 DEAF CS(=O)(=O)c1ccc2nn(-c3ccc(Cl)cc3)nc2c1 72176930 ZEIROXFJKNFJCP-UHFFFAOYSA-N 307.762 2.477 0 1 DEAF O=C(Cc1ccc(O)c(F)c1)N1Cc2ccccc2C[C@H]1CO 40763364 NXGIZLXNVDUDSY-HNNXBMFYSA-N 315.344 2.020 0 1 DEAF CCCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)C[C@@H](CC)N2 82207813 JBPHVZDDYWUHFL-GFCCVEGCSA-N 322.453 2.472 0 1 DEAF CC(=O)O[C@H]1C/C(C)=C/C[C@@H](O)/C(C)=C/[C@H]2OC(=O)[C@H](C)[C@H]12 238731857 VVXSXOYENXUNDD-FETMAEKJSA-N 308.374 2.143 0 1 DEAF O=C1O[C@H]2CN3CCC[C@]45CC[C@@]6(Nc7ccccc7[C@@]26[C@@H]34)[C@@H]1C5 653721983 ZTEFAHDCOLVJDL-ZNJDGQGJSA-N 322.408 2.292 0 1 DEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(=O)O)N1 587832491 YZEYSTXKMZATTL-PWCHPLFNSA-N 302.143 2.422 0 1 DEAF Nc1ncc(Cl)nc1-c1nc2cc(C(=O)O)c(F)cc2[nH]1 587086755 LNGAPCRMTXOILA-UHFFFAOYSA-N 307.672 2.093 0 1 DEAF CN(C)c1nc(-c2cccn2-c2ccccc2)nc(N(C)C)n1 584905253 YGYIXUFMSVWSAM-UHFFFAOYSA-N 308.389 2.461 0 1 DEAF in-vitro COC(=O)/C=C1/c2[nH]c3cc(OC)ccc3c2CCN1C(C)=O 1772627688 GRZLYGGJINEMEE-DHDCSXOGSA-N 314.341 2.095 0 1 DEAF Cn1ccnc1-c1ccc(COc2ncccc2C(N)=O)cc1 169348945 APRPXNUMJFONHQ-UHFFFAOYSA-N 308.341 2.160 0 1 DEAF COc1ccc2c3ncn(CCc4c[nH]cn4)c(O)c-3nc2c1 101909768 SYIAHDUFFJAXJY-UHFFFAOYSA-N 309.329 2.216 0 1 DEAF O=C(O)c1cn2c3c(cc(N4CCCC4)cc3c1=O)SCC2 27527116 QQJXIGUPLXOGAM-UHFFFAOYSA-N 316.382 2.406 0 1 DEAF CCCCOc1cccc2c(C[C@H]3NC(=O)N(C)C3=O)c[nH]c12 28528470 VKTVAYIBCSCKAA-CYBMUJFWSA-N 315.373 2.440 0 1 DEAF CCOC(=O)[C@]1(C)CCCN(C(=O)c2ccc3c(c2)CCO3)C1 61895431 QHMHJOYOFYVPIU-GOSISDBHSA-N 317.385 2.427 0 3 DEAF O=C1[C@@H](Cc2ccccc2)C(=O)N(CC2CC2)[C@@H]2SC=CN12 28769684 IIGOSFLBSHEZIX-RHSMWYFYSA-N 314.410 2.428 0 1 DEAF CCOC(=O)COc1nc(N2CCCC2)nc2ccccc12 1911586609 UCLBOUROMGAIAX-UHFFFAOYSA-N 301.346 2.172 0 1 DEAF Nc1ncc(-c2cc([C@@H]3CCOC3)n([C@H]3CCOC3)n2)cc1F 146515831 BHBNKIKETDXONB-PWSUYJOCSA-N 318.352 2.132 0 1 DEAF COc1ccc2c(c1O)C(=O)C[C@H]1[C@@](C)(CO)CC[C@@H](O)[C@]21C 231425555 NXDPHEXBZKRMFI-MJSCVDMRSA-N 320.385 2.014 0 1 DEAF COC(=O)[C@]1(CC(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440810 BGRDJJBVOAYQDJ-SJKOYZFVSA-N 304.342 2.401 0 1 DEAF NC(=O)c1ccc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2c1 587166719 HGSFYKBFCZOMJP-FPLPWBNLSA-N 324.315 2.453 0 1 DEAF CN1CCN(C[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587515137 QKMTZRJLXKHUOF-OAHLLOKOSA-N 314.429 2.147 0 1 DEAF CO[C@]12CCCN1c1ccn(Cc3ccccc3)c(=O)c1C2=O 5822475 VKLXMHLASNHERQ-SFHVURJKSA-N 310.353 2.036 0 1 DEAF Cc1ncc(-c2cnn(C)c2)c(OC[C@H]2C[C@@H]2c2ccn(C)n2)n1 205511859 SBMWOGGNDJAYMO-OCCSQVGLSA-N 324.388 2.102 0 1 DEAF N=c1nc(-c2ccc(-n3cnnn3)cc2)cc(-c2ccccc2)[nH]1 1857559393 XXXXJRQSPWXXNR-UHFFFAOYSA-N 315.340 2.199 0 1 DEAF OCC1(N=c2nc(-c3ccncc3)[nH]c3cnccc23)CCCC1 1857615510 SVGULJTZHBJDQN-UHFFFAOYSA-N 321.384 2.226 0 1 DEAF CCN(CC)C(=S)SNc1ccc(S(N)(=O)=O)cc1 1862260 GSPMZBWPTQFMMF-UHFFFAOYSA-N 319.477 2.021 0 1 DEAF O[C@H]1CO[C@@H](c2c(Cl)nc3cc(Cl)c(Cl)cn23)[C@H]1O 3648188 FYCOLVKEQYLWQY-JUWDTYFHSA-N 323.563 2.088 0 1 DEAF C[C@](O)(CS(C)(=O)=O)c1nc2cc(Cl)c(Cl)cc2[nH]1 28890162 UQCNXMDUKVMMMA-NSHDSACASA-N 323.201 2.122 0 1 DEAF O=C(Cn1ccnc1)N[C@H]1c2ccccc2OCc2ncccc21 27873564 KHIBZGJLDMENJQ-GOSISDBHSA-N 320.352 2.076 0 1 DEAF CCOC(=O)/C=C/c1cc(=O)n(COC)nc1-c1ccccc1 28825758 OJGITLXFQOOBIC-MDZDMXLPSA-N 314.341 2.091 0 1 DEAF C/C=C1/C[C@@H]2[C@H](OC)Nc3cc(OC)c(OC)cc3C(=O)N2C1 27434425 DTARYDCAZYTQPA-IEKRPLOASA-N 318.373 2.263 0 1 DEAF Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCCc2ccccc2)c1 64447035 PNXSKAKPXJMELL-HKUYNNGSSA-N 324.472 2.325 0 1 DEAF O[C@]1(Cc2cc(F)cc(F)c2)c2ccccc2C2=NCCN21 72125966 DOGOBMZSOAFSBK-QGZVFWFLSA-N 300.308 2.428 0 1 DEAF COc1cc(OC)c2ccc(=O)oc2c1OCC[C@H](C)CO 14776245 SGGDZIIGURPMAE-JTQLQIEISA-N 308.330 2.208 0 1 DEAF biogenic CC[C@H](CNCC(=O)O)Oc1ccc(Br)cc1 71333320 JHXDCJPBNJFHNK-SNVBAGLBSA-N 302.168 2.281 0 1 DEAF CC(=O)Nc1cc(-c2ccncc2)nc(-n2nc(C)cc2C)n1 40423232 KUMYJQZMYWIEHZ-UHFFFAOYSA-N 308.345 2.300 0 1 DEAF O=C(NCc1ccc(F)cc1Cl)[C@H]1CCC(=O)N1C1CC1 95565362 JCSSPFNZJQLFQJ-CYBMUJFWSA-N 310.756 2.249 0 1 DEAF O=C(NCC1CC1)[C@H]1CCO[C@H]2CCN(Cc3ccco3)C[C@H]21 299841726 CXQKRVCJVDYPEC-ULQDDVLXSA-N 318.417 2.033 0 1 DEAF COCCn1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587433406 XJRZJLGSQDGTGC-DYVFJYSZSA-N 314.341 2.027 0 1 DEAF COc1cc(-c2nc3ccnc(N)c3[nH]2)nn1-c1ccccc1F 587155197 BENHQRPZUCANSK-UHFFFAOYSA-N 324.319 2.541 0 1 DEAF COC(=O)c1ccnc2[nH]c(/C=C3/OC(=O)c4ccccc43)nc12 586907740 WFRZNQBPWYVPGB-XYOKQWHBSA-N 321.292 2.413 0 1 DEAF FC(F)(F)Oc1ccc2nc(C[C@H]3COCCO3)[nH]c2c1 586909510 GMBQCFRBEAYPKF-VIFPVBQESA-N 302.252 2.419 0 1 DEAF Nc1ncccc1Cc1nc2cncc(Br)c2[nH]1 587255075 XKCQJGKOEYUZCG-UHFFFAOYSA-N 304.151 2.288 0 1 DEAF Oc1ccc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1 13761045 HLYAGHNCWJSUKC-UHFFFAOYSA-N 308.385 2.200 0 1 DEAF Cc1cc(OCC2COC2)cc(C(=O)Nc2nc(C)cs2)n1 1857561197 JUSUPQWERDSYGQ-UHFFFAOYSA-N 319.386 2.432 0 1 DEAF O=C(N=c1nc2nc(-c3ccccc3)ccn2[nH]1)c1ccccc1 1857561910 RWIPZUGEETVFJW-UHFFFAOYSA-N 315.336 2.466 0 1 DEAF CCN(C1=N[C@@H]2CS(=O)(=O)C[C@H]2S1)c1cc(C)cc(C)c1 6803652 VPDVZCXEOINTKF-ZIAGYGMSSA-N 324.471 2.398 0 1 DEAF CCOC(=O)CCCCNC[C@@H](O)COc1ccccc1C 29209414 XRBQYEOKDOQJNX-OAHLLOKOSA-N 309.406 2.058 0 1 DEAF CN1CC(c2cc(CCc3ccc(F)cc3)ncn2)=C(O)C1=O 28649595 PIJIRULLHZLDCX-UHFFFAOYSA-N 313.332 2.142 0 1 DEAF O=c1c2ccccc2nc2n1[C@@H](O)c1cc3ccccc3nc1-2 28218411 LZLDOGIBLAERQI-SFHVURJKSA-N 301.305 2.464 0 1 DEAF CC(=O)OCC1=C2CCC(C)=CCC(=O)[C@@H](C)C[C@H]2OC1=O 2356584792 SPCAJSVWHVQVEN-MEDUHNTESA-N 306.358 2.497 0 1 DEAF Cc1ccc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2n1 587224360 IGKXTMWVSUVCLC-GFCCVEGCSA-N 310.357 2.350 0 1 DEAF Oc1nc(O)c2ccc([C@@]34C[C@@H]5C[C@@H](C[C@@](O)(C5)C3)C4)nc2n1 587561639 ULAJTGUXWBJTIM-ITHQXQQESA-N 313.357 2.019 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c[nH]c(C(=O)O)c1)O2 587395706 GKAVITAKRVPDAV-MRXNPFEDSA-N 300.314 2.484 0 1 DEAF N[C@]1(c2nc3nc(Cl)c[nH]c-3n2)C[C@@H]1c1ccccc1F 587156468 NSLPCUIXZYYQRK-XLKFXECMSA-N 303.728 2.439 0 1 DEAF CCOc1n[nH]c2cc(NC(=O)N[C@@H]3CCC[C@H]3OC)ncc12 1772631448 FBZDGHNZDGKFRY-ZYHUDNBSSA-N 319.365 2.046 0 1 DEAF Cc1[nH]nc2cnc(-c3cnccc3N3CCC[C@@H](N)C3)cc12 205251819 CTZLOSFKKPCJDH-GFCCVEGCSA-N 308.389 2.256 0 1 DEAF CN1C(=O)C(NC(C)(C)C)=C(c2cn(C)c3ccccc23)C1=O 1857597055 MWFVNSXLWKYBKM-UHFFFAOYSA-N 311.385 2.276 0 1 DEAF C[C@@H](N=c1nc(-c2ccncc2)[nH]c(=N[C@H](C)C2CC2)[nH]1)C1CC1 1857771230 JZOVQRSRIPIGKZ-VXGBXAGGSA-N 324.432 2.198 0 1 DEAF C[C@H](O)c1ccn(S(=O)(=O)c2cc(Cl)ccc2N)c1 6487677 XNJNLJHFXMQMFL-QMMMGPOBSA-N 300.767 2.014 0 1 DEAF CC[C@@H](C)NC(=O)c1nc(-c2ccccc2C(C)=O)cnc1N 473097039 BRPRTOCCKADFJG-SNVBAGLBSA-N 312.373 2.457 0 1 DEAF OCc1ccc(F)c(-c2nc3nc(Br)c[nH]c-3n2)c1 587140192 IDIBHKWNFHMFEM-UHFFFAOYSA-N 323.125 2.365 0 1 DEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Br)cc(C)c2[nH]1 587235281 MVHJXBKLURAJGJ-IUCAKERBSA-N 308.179 2.483 0 1 DEAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2c(N)ncnc2[nH]1 587233040 GFCBULRJCSFAKT-DTWKUNHWSA-N 318.381 2.096 0 1 DEAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2ccnc(O)c2[nH]1 587044250 YEFQKUCHJBCRHQ-SECBINFHSA-N 306.391 2.284 0 1 DEAF CC1(C)C(=O)Nc2ccc(-c3ccc4c(O)nc(O)nc4n3)cc21 587554218 GVQXIYOWUBAJAW-UHFFFAOYSA-N 322.324 2.333 0 1 DEAF CN1CCC[C@@H]1[C@H]1CCCC[C@]12c1nn(C)cc1CCN2C 963953656 BYUICDRKWMQVOC-JFIYKMOQSA-N 302.466 2.388 0 1 DEAF COc1cc2c(c3oc(=O)ccc13)[C@H](OC)[C@@H](O)C(C)(C)O2 15263491 NACAFQOYZHTCHZ-LSDHHAIUSA-N 306.314 2.021 0 1 DEAF endogenous,in-man O=C1N=Nc2nc(CN[C@@H]3CN4CCC3CC4)nc3cccc1c23 169710145 BUCPDULQFGZELI-CYBMUJFWSA-N 322.372 2.051 0 1 DEAF CN(C)Cc1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O 1857552894 QEMBAUOTJNSDTQ-UHFFFAOYSA-N 323.327 2.131 0 1 DEAF CCCCn1c2ccc(OC(C)=O)cc2c2c(=O)oc(=O)[nH]c21 28019429 FSDXJGYDQHMTBJ-UHFFFAOYSA-N 316.313 2.161 0 1 DEAF Cc1ccc(S(=O)(=O)N2C(=O)NC[C@@H]2c2ccccc2)cc1 26575559 FFMPYXOPZMSTQL-OAHLLOKOSA-N 316.382 2.450 0 1 DEAF N=C1NC(=O)C[C@H](c2c[nH]c3cc(Br)ccc23)N1 45319910 MIXOUZMWMUNKTR-SNVBAGLBSA-N 307.151 2.016 0 1 DEAF CN1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1 96924141 ZKRCBIAUJWYKBL-UHFFFAOYSA-N 317.462 2.165 0 1 DEAF OC1(c2nc3cc(Br)cc(F)c3[nH]2)CCOCC1 586912305 BWGYPQCHNPZVGO-UHFFFAOYSA-N 315.142 2.463 0 1 DEAF CCOC(=O)N1C=C(c2ccc3c(O)nc(O)nc3n2)CCC1 587558227 OZABICPPOKKORH-UHFFFAOYSA-N 316.317 2.029 0 1 DEAF Cc1nc2[nH]c(/C=C/S(C)(=O)=O)nc2cc1Br 586923236 GWRXAAVIRGGTOS-ONEGZZNKSA-N 316.180 2.044 0 1 DEAF COc1cc2c3c(c1)O[C@@](C)(c1cn4cccnc4n1)[C@@H](C2)C3=O 587437066 WJRWBWDVPGYIQB-KPZWWZAWSA-N 321.336 2.401 0 1 DEAF COC(=O)c1cc2nc([C@H](C)n3cc(Cl)cn3)[nH]c2cn1 587082881 YFMZHUKIANAXFT-ZETCQYMHSA-N 305.725 2.204 0 1 DEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587235830 QIRRFDJYCDEIJI-NWDGAFQWSA-N 321.384 2.244 0 1 DEAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1ccccc1C=O)NCC2 962937539 SLARJOWSKBXQGK-GOSISDBHSA-N 308.381 2.436 0 1 DEAF COC(=O)[C@@H](C)CCc1c(O)c2c(c(C)c1OC)COC2=O 2356324090 PMGOPHXWOQZNND-QMMMGPOBSA-N 308.330 2.121 0 1 DEAF C[C@]1(O)Cc2ccncc2C(=O)N1Cc1c[nH]c2ccccc12 2356283777 AZVGDIUATFDQQX-SFHVURJKSA-N 307.353 2.470 0 1 DEAF COC(=O)[C@H]1[C@@H](c2ccc([S@](C)=O)cc2)C[C@H]2CC[C@H]1N2C 101281219 YBLWMYFOFQPXMI-SEMCRLNDSA-N 321.442 2.163 0 1 DEAF COc1ccc([C@H](O)C(Cn2ccnc2)Cn2ccnc2)cc1 28874507 KUBUUSRJNIHSFT-KRWDZBQOSA-N 312.373 2.138 0 1 DEAF COc1cccc(C[S@](=O)c2nc3ccccc3[nH]2)c1N 28228711 PAKYASVAYJIFDW-OAQYLSRUSA-N 301.371 2.462 0 1 DEAF Cc1ccccc1Cn1nnn(-c2ccc(Cl)cc2)c1=O 28647575 NXMCRSACCVYNCL-UHFFFAOYSA-N 300.749 2.439 0 1 DEAF COc1cc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)cc(OC)c1O 238781436 ILTAMYWOFGLJPP-ITGUQSILSA-N 321.373 2.191 0 1 DEAF CN1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1 95894060 OLJSHOKRTHRQKM-SQNIBIBYSA-N 323.396 2.497 0 1 DEAF COc1cc(-c2cc(C)c(=O)n(C)c2)c(OC)cc1CN(C)C 653872536 XMMYKSBVHQUMCL-UHFFFAOYSA-N 316.401 2.440 0 1 DEAF CN(C)c1cc(F)ccc1-c1ccc2c(O)nc(O)nc2n1 587368932 XRSNQVFSXVJMSA-UHFFFAOYSA-N 300.293 2.308 0 1 DEAF COC(=O)[C@@](C)(O)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524997 ORRFNMUJBLOSIW-QZTJIDSGSA-N 318.369 2.213 0 1 DEAF O=C(O)c1cc(F)cc2nc([C@@H](O)c3cccc(O)c3)[nH]c12 586888930 DNPHHLJDPGSQPY-ZDUSSCGKSA-N 302.261 2.188 0 1 DEAF NCc1cccc(-c2nc3nc(Br)c[nH]c-3n2)c1 587245692 CZDVDHNHADKLBM-UHFFFAOYSA-N 304.151 2.193 0 1 DEAF COC(=O)c1cc2nc(-c3cc(C=O)ccc3OC)[nH]c2cn1 587785705 BGADKUFFXLYHFP-UHFFFAOYSA-N 311.297 2.233 0 1 DEAF COC(=O)[C@H]1CCCC[C@@]12NCCc1c2c(C(C)C)nn1C 962915714 AXMOGFLOFYBVIX-SJKOYZFVSA-N 305.422 2.248 0 1 DEAF CCCC(=O)NC[C@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1 11524483 MLXVOYKUSVWVGA-AWEZNQCLSA-N 304.346 2.131 0 1 DEAF CC(C)[C@H](C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 13524675 YCORWOKIDPQHKY-QMMMGPOBSA-N 301.799 2.444 0 1 DEAF CN(C)c1cccc(C(=O)OCC(=O)Nc2nccs2)c1 3331479 IYFQVUOFDNPEDV-UHFFFAOYSA-N 305.359 2.005 0 3 DEAF CS(=O)(=O)NCc1ccc(-c2cccc(C(=O)O)c2)cc1 1857746349 GDROHHKTEPPNSN-UHFFFAOYSA-N 305.355 2.101 0 1 DEAF O=C(COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O)NC1CCCCC1 101852669 NRJRFRNGIFUCEP-CHWSQXEVSA-N 321.417 2.374 0 1 DEAF COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2O)c1 100022691 DCZXSNAFUJXMBY-SJORKVTESA-N 300.310 2.381 0 3 DEAF CC(C)(C)OC(=O)COc1ccc2c(c1)[C@@H](O)[C@@H](N)CCC2 26649696 MBXKGJLQPDURPE-GOEBONIOSA-N 307.390 2.104 0 1 DEAF CC(C)[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](C)C(=O)N21 26949626 IOMUWWAXXQOGHQ-FSBGKCOPSA-N 311.385 2.137 0 1 DEAF CO[C@H]1SCCc2c1c([S@](C)=O)cc(O)c2N(C)C 2356803079 WSCAXDUGMKKGKL-DJJJIMSYSA-N 301.433 2.130 0 1 DEAF O=C(N[C@@H](CO)C1CCCCCC1)[C@@H]1COc2ncsc21 223956682 RBTWDGAOSDKVFX-NEPJUHHUSA-N 310.419 2.067 0 1 DEAF CS(=O)(=O)/C=C\c1nc2ccc(OC(F)(F)F)cc2[nH]1 586927860 WZTLCNKQLKNVNP-PLNGDYQASA-N 306.265 2.477 0 1 DEAF Cc1cc2c(O)nc(O)nc2nc1-c1cc(F)c(O)c(F)c1 587368439 PTKUCYQWJYJESX-UHFFFAOYSA-N 305.240 2.395 0 1 DEAF O=C1C[C@]2(CCN[C@H](C(=O)O)C2)Oc2c1ccc1c2CCCC1 587522393 LOMYCEDZHIRHJY-KBXCAEBGSA-N 315.369 2.106 0 1 DEAF O=C(O)Cc1ccc(Cc2nc3cnc(Cl)[nH]c-3n2)cc1 587960330 ANCMGAUXVFUALE-UHFFFAOYSA-N 302.721 2.176 0 1 DEAF CCCc1n[nH]cc1[C@H]1NCCc2ccc(C(=O)N(C)C)cc21 962919560 BJGMVLNUBPZSCZ-KRWDZBQOSA-N 312.417 2.299 0 1 DEAF O=C1CN(Cc2ccc(O)c3ncccc23)Cc2ncccc2N1 1857542552 IALZSHJOSKRTDA-UHFFFAOYSA-N 320.352 2.290 0 1 DEAF CN1C2=N[C@@H]3C=CC=C[C@H]3C2=C(NCCCN)c2ccccc21 103159126 HBJXIOLROYQESO-UKRRQHHQSA-N 306.413 2.309 0 1 DEAF O=S(=O)(Cc1ccc2ccccc2c1)NCCc1c[nH]cn1 29489199 XWBLRJLABGGWPP-UHFFFAOYSA-N 315.398 2.225 0 1 DEAF CC[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)CN 28757114 MLQFOQMDDVMMNK-ZVZYQTTQSA-N 302.418 2.182 0 1 DEAF Cc1c(O)ccc2c1-c1c3c(cc4c1[C@@H](NCC4)C2=O)OCO3 2356435513 FACLZGDJEHRZBH-MRXNPFEDSA-N 309.321 2.479 0 1 DEAF CO[C@@H]1C=C[C@](C)(O)C=CC(=O)O[C@H](C)[C@@](C)(O)CCC=C1C 2356690067 KUOLTQWZPBYKJV-LMSBXDPUSA-N 324.417 2.288 0 1 DEAF O=C1C(=O)N(CCc2ccccc2)C(=O)N1CCc1ccccc1 71318497 XPFLVMYOJFNHSU-UHFFFAOYSA-N 322.364 2.263 0 1 DEAF Cc1noc([C@@H]2C[C@H](NC(=O)Nc3cccc(F)c3)CN2C)n1 12530032 HFAVRKDLYBXAFF-STQMWFEESA-N 319.340 2.084 0 1 DEAF biogenic COc1ccc([C@H]2Oc3cc(OC)ccc3C(=O)[C@@H]2O)cc1 39203277 AOZWMGSGVJVCON-DLBZAZTESA-N 300.310 2.381 0 1 DEAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCc1ccncc1)[C@H]1C=C[C@H]2[C@H]2C[C@H]21 194957309 PCPOUHKDNCIEQO-WJWMFLMHSA-N 322.408 2.457 0 1 DEAF c1ccc(-c2nnn[nH]2)c(-c2ccc(Cn3cncn3)cc2)c1 98081973 NVAZWSFIPRZUMS-UHFFFAOYSA-N 303.329 2.174 0 1 DEAF O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCC(F)(F)C[C@H]21 96273972 MIESSTPUAJMNBR-WDEREUQCSA-N 322.377 2.181 0 1 DEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CO)C1CC1 587605989 COUUZJGSICCKCG-QAPCUYQASA-N 312.321 2.495 0 1 DEAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2c(N)ncnc2[nH]1 586915112 AZKLGVDAXYJCPD-DIFFPNOSSA-N 323.356 2.152 0 1 DEAF O=C(O)c1cc(F)cc2nc(CSc3cccc[n+]3[O-])[nH]c12 586969190 HKFOZHRENKOSBC-UHFFFAOYSA-N 319.317 2.326 0 1 DEAF COc1cc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2cn1 587119346 WIYQISBWXQOYLN-UHFFFAOYSA-N 311.267 2.425 0 1 DEAF CCOC(=O)c1c(NC(=S)NN)sc2c1CC[C@H](C)C2 958059161 WQDUNURAZMFDMF-ZETCQYMHSA-N 313.448 2.210 0 1 DEAF O=C(C[C@@H]1NS(=O)(=O)O[C@@H]2CCCC[C@H]12)c1ccccc1 12472990 PQGYLLIOELUVFT-VNHYZAJKSA-N 309.387 2.051 0 3 DEAF COc1ccccc1CNC[C@@H]1COCc2nc3cccnc3n21 2356299102 WQQCXCTZNPSSTG-CQSZACIVSA-N 324.384 2.301 0 1 DEAF C[C@@H]1Cc2cccc(OC[C@H](O)CN3CCCCC3)c2C1=O 28637012 YFQWLKUHQPTVJL-UKRRQHHQSA-N 303.402 2.287 0 1 DEAF NC(=O)c1c(-c2ccccc2)[nH]c(-c2ccnc(N)n2)c1Cl 64526841 PSNUHTHUWXIRLT-UHFFFAOYSA-N 313.748 2.473 0 1 DEAF COc1c(O)cc2c(c1O)C(=O)C[C@H](c1cc(O)ccc1O)O2 14643436 OKLFAIHKOAWGQC-GFCCVEGCSA-N 318.281 2.224 0 1 DEAF biogenic CCC[C@H](C)Nc1nc(N2CCC(C(N)=O)CC2)ncc1C 82203197 XDNOOAGWBKCABE-LBPRGKRZSA-N 305.426 2.087 0 1 DEAF COc1nccc2c1C(c1ccnc(-c3cnn(C)c3)c1)=NC2 96176014 RRBFQGOZNUPZSX-UHFFFAOYSA-N 305.341 2.237 0 1 DEAF COc1ccc(C)cc1NCCCc1nc2c(N)ncnc2[nH]1 587229197 RIRFWDIIUYHHLE-UHFFFAOYSA-N 312.377 2.297 0 1 DEAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(O)C2)N1 587830164 BOZPVSGVGCUPRU-LHROUJJASA-N 300.171 2.472 0 1 DEAF C[C@@H]1Cc2nc3cccc4c3c(c2[C@H](C(=O)O)[C@@H]1C(=O)O)CC4 587214961 GPXRFUHGVQQXDW-UDZBDMMHSA-N 311.337 2.395 0 1 DEAF CCN(CC)C(=O)C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429203 OZYDUSXUOMWUAW-ACJLOTCBSA-N 317.385 2.460 0 1 DEAF Cn1cccc1[C@@]1(C)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963233705 PYRJJORQFQMMEZ-APWZRJJASA-N 321.380 2.436 0 1 DEAF OC12C[C@H]3C[C@@H](C1)CC(c1nnn4cnc5[nH]ccc5c14)(C3)C2 1772637666 UBZGMTRSNOCYKX-HLASGMPESA-N 309.373 2.188 0 1 DEAF CC(=O)O[C@@H]1[C@H](O)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C 13486118 BVVRFLKHDORYLD-OFJQUSNPSA-N 304.342 2.022 0 1 DEAF biogenic O=C(O)C[C@H]1CC(c2ccc(OCC3CCNCC3)cc2)=NO1 13760791 UTJCVIZXVOTCDJ-OAHLLOKOSA-N 318.373 2.033 0 1 DEAF CCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)c(C)c1 169317277 ONJBTINMAGLCRR-AWEZNQCLSA-N 323.437 2.264 0 1 DEAF CCn1cc(C2=NO[C@H](C(=O)NCc3ccccc3)C2)c(C)n1 6804913 GQEVIURRGLCTSH-INIZCTEOSA-N 312.373 2.021 0 1 DEAF CCCCN(C)S(=O)(=O)c1c(C)[nH]c(C)c1C(=O)OCC 20574911 BMTGSCQUZVQAOS-UHFFFAOYSA-N 316.423 2.229 0 1 DEAF CC(=O)O[C@@H]1C[C@@H]2[C@H](C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@]2(C)C1=O 2356471564 ZJHBJNUOGDRRCQ-CHLOTDEPSA-N 308.374 2.121 0 1 DEAF C[C@@H]1C[C@H]2[C@H]3C[C@@]45C(=O)O[C@H](C[C@@H]4O)C[C@H]5C[C@H]3C=C[C@@H]2C1=O 2356799116 UACBYKIPCIRCPF-HDEKLIPOSA-N 316.397 2.106 0 1 DEAF COc1cc([C@H](OC)[C@H](C)N)ccc1I 64539493 QFGJORGKDYOEFR-WRWORJQWSA-N 321.158 2.335 0 1 DEAF COc1ccc(Cc2c(C)nc3nc(N)nc(N)c3c2C)cc1 45201067 IXMOHYORZMJKIF-UHFFFAOYSA-N 309.373 2.405 0 1 DEAF CCC(CC)Nc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C 82203009 BNAQPSGXBODJDZ-CQSZACIVSA-N 305.426 2.100 0 1 DEAF O=C(N[C@H]1CC[C@H](O)CC1)c1cc(Oc2cccnc2)ccn1 261113678 ILOYVZADDSOBFT-JOCQHMNTSA-N 313.357 2.302 0 1 DEAF CS(=O)(=O)c1cccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c1 386560602 NUJLPQHIZYIGCV-UHFFFAOYSA-N 316.338 2.332 0 1 DEAF CCc1cnn2c(Nc3cccc(OC)c3)c(C(N)=O)cnc12 653782735 KGLHLZYBYAUNGT-UHFFFAOYSA-N 311.345 2.143 0 1 DEAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(CO)cc2[nH]1 587095181 YXDLQEVEDRONJB-SSDOTTSWSA-N 301.268 2.185 0 1 DEAF Ic1nccnc1-c1nc2cnccc2[nH]1 587186718 QFFVQUWEIUSPQU-UHFFFAOYSA-N 323.097 2.020 0 1 DEAF NC1=N[C@@H](Cc2ccccc2)N(c2ccc(Cl)cc2)C(N)=N1 1719752 QBQRIAMXCSCMTD-CQSZACIVSA-N 313.792 2.358 0 1 DEAF O=S1(=O)N=C(NC23C[C@H]4CC2C[C@@H](C4)C3)O[C@H]2CCCC[C@H]21 101690774 JIYNZBBFPKEXSA-NJFGSLNASA-N 324.446 2.182 0 1 DEAF NC1=NC(=O)[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1 29546034 DGENPWDXWWPTQA-CQSZACIVSA-N 309.325 2.221 0 1 DEAF Cc1ccc(S(=O)(=O)n2cnc3c(=S)[nH]cnc32)cc1 29404680 JITSXWCNSSVOPM-UHFFFAOYSA-N 306.372 2.034 0 1 DEAF CN1CCN(c2ccc(C(=O)O)c(NCc3ccco3)c2)CC1 28955675 CBYSIJBEUWAVAA-UHFFFAOYSA-N 315.373 2.342 0 1 DEAF CC=CC1=C(C)[C@@](O)([C@@H](C)C=C2OC(=O)C(O)=C2C)C(=O)O1 2356746269 JEAPGXVBGVXTDF-PWJLMRLQSA-N 306.314 2.033 0 1 DEAF Oc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)no1 43175765 LRCKXSXSLXMNIB-UHFFFAOYSA-N 311.276 2.374 0 1 DEAF COCCn1c(-c2cccnc2)nc2c(NCC3CC3)ncnc21 82180580 WFFCTKWMGYWVIQ-UHFFFAOYSA-N 324.388 2.357 0 1 DEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(C)c(Br)cc2[nH]1 587235105 LBOMDNSCINMCAT-YUMQZZPRSA-N 308.179 2.483 0 1 DEAF CCOC(=O)c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587559003 DKEGKFSFOMYGBV-UHFFFAOYSA-N 311.297 2.280 0 1 DEAF COc1ccc(S(=O)(=O)Cc2nc3cc(F)cnc3[nH]2)cc1 586920016 DBQVGSPLDVSCNT-UHFFFAOYSA-N 321.333 2.080 0 1 DEAF CCCc1c(O)ccc2c1O[C@@](C(C)=O)(C(=O)OCC)CC2=O 587484733 UUAHYDZSJCUJOL-KRWDZBQOSA-N 320.341 2.201 0 1 DEAF CC[C@H](C)OC(=O)C[C@]1(C)NCCc2c(C(=O)O)cccc21 963121677 KSYHNVDKZNYVID-GTNSWQLSSA-N 305.374 2.478 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1CN2C 13586866 KAVKRBZLNSOOJY-GPCCPHFNSA-N 323.824 2.143 0 1 DEAF CN(C(=O)[C@@H](N)CCCN)C(c1ccccc1)c1ccccc1 1157498057 WNTSBMKYDRHTBN-KRWDZBQOSA-N 311.429 2.301 0 1 DEAF O=C1CSC2=NCC3(NN12)c1ccccc1-c1ccccc13 1636691 SFCYWECUCVNOBM-UHFFFAOYSA-N 307.378 2.360 0 1 DEAF COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c1cccnc1)c1ccccc1 6145281 WXSSHHOBHSXBNE-OAGGEKHMSA-N 310.353 2.362 0 1 DEAF O=C1O[C@@H](c2ccccc2)C(I)=C1O 103285192 LUANBABFMMSKFW-VIFPVBQESA-N 302.067 2.489 0 1 DEAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccccc1 2356300136 BDNLNXWPQPJIRK-ILXRZTDVSA-N 308.447 2.085 0 1 DEAF CC(=O)OC[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 100645238 SSYJHBOBILTUDS-TWMKSMIVSA-N 317.385 2.258 0 1 DEAF CCOC(=O)[C@@H](O)[C@]12N[C@H](Cc3ccccc31)c1ccccc12 27882624 WNRJBUZJTBAGQQ-LMMKCTJWSA-N 309.365 2.055 0 1 DEAF O=C(Nc1ccccc1)[C@@H]1O[C@@H](CCN2CCCC2)CC[C@@H]1O 2356835841 KUTXKVARPRNUBN-IXDOHACOSA-N 318.417 2.020 0 1 DEAF CCN1C(=O)Cc2ccccc2[C@H]1C(=O)NCc1ccccc1 65169437 QGQHAIUCHYRBEZ-SFHVURJKSA-N 308.381 2.449 0 1 DEAF OCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1 36093177 TUZIEBVNHAQAJS-UHFFFAOYSA-N 320.330 2.391 0 1 DEAF Cc1n[nH]c2nc3ccc(Cl)cc3c(N3CCNCC3)c12 73165692 ZVZABYFRKPBBCU-UHFFFAOYSA-N 301.781 2.483 0 1 DEAF O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc2c(c1)COC2=O 73221867 ULNXIJLFRKOCDZ-UHFFFAOYSA-N 314.272 2.073 0 1 DEAF OCC[C@@H]1CCCN(c2ncnc3[nH]c4ccc(O)cc4c23)C1 221383832 PUJGJSDBPAZNOJ-NSHDSACASA-N 312.373 2.416 0 1 DEAF Oc1nc(S)nc2[nH]c([C@@H](O)c3ccccc3Cl)nc12 587060069 ZYGRGMZUFWXPCJ-QMMMGPOBSA-N 308.750 2.082 0 1 DEAF Nc1nc(O)c2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2n1 587153136 WIUHXABXIBLQQZ-RQJHMYQMSA-N 303.272 2.190 0 1 DEAF Nc1cc(F)cc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1N 587136934 LKPJTOZWEYRPJP-UHFFFAOYSA-N 304.256 2.371 0 1 DEAF CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccccn1 169689972 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Cc1ccccc1-c1nc(C(=O)N2CCC[C@H](CO)C2)co1 82069372 UFWNQXYVZNDQLZ-ZDUSSCGKSA-N 300.358 2.495 0 1 DEAF CNc1nc2c(s1)C(=O)CN(C(=O)NCc1ccccc1)C2 299849908 LFBVIOYJWYMURD-UHFFFAOYSA-N 316.386 2.093 0 1 DEAF Nc1nc(O)c2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c2n1 587131865 VUXGEXKJRFLLNQ-UHFFFAOYSA-N 317.299 2.522 0 1 DEAF O=C1CSC[C@@H](c2nc3cccc(Br)c3[nH]2)N1 587044377 UVGZIXYPOAYEFA-QMMMGPOBSA-N 312.192 2.230 0 1 DEAF O=S(=O)(Cc1nc2cc3c(cc2[nH]1)OCO3)C1CCCC1 586924310 PGKGVHGBKTUFJS-UHFFFAOYSA-N 308.359 2.149 0 1 DEAF Cc1c(NC(N)=O)cccc1-c1nc2nc(Cl)c[nH]c-2n1 587240071 QQXSDUWRNWKJJG-UHFFFAOYSA-N 302.725 2.424 0 1 DEAF O=C(Cc1ccccc1)NCCc1nc2cc3cn[nH]c3cc2[nH]1 587228012 DJWLAFANDQPNKW-UHFFFAOYSA-N 319.368 2.341 0 1 DEAF O=C(O)C[C@H](O)Cc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586886580 BNBKJXBKADMWPY-ZCFIWIBFSA-N 306.215 2.099 0 1 DEAF NC(=O)c1ccc2nc(CSc3nnc(S)s3)[nH]c2c1 587025222 JNIMAZQKKUOGCY-UHFFFAOYSA-N 323.428 2.094 0 1 DEAF CC[C@@H]1COCC[C@@]12NC[C@@H]1CC(=O)N(C)c3cccc2c31 963034108 XKCXHCDOVDNWRZ-VEVIJQCQSA-N 300.402 2.382 0 1 DEAF CN1C(=O)C[C@@H]2CN[C@](CC(C)(C)C)(C(=O)O)c3cccc1c32 963035226 ZYTVZPAYVFRVGW-ZMZPIMSZSA-N 316.401 2.456 0 1 DEAF COC[C@H](C)NC(=O)c1cc(Cn2ccc3ccccc32)[nH]n1 12432540 NPRVZANMMOZFRX-LBPRGKRZSA-N 312.373 2.177 0 1 DEAF CCNCCCCNC1CCC(NCCCCNCC)CC1 13604296 YKGBMXAHALDFPL-UHFFFAOYSA-N 312.546 2.256 0 1 DEAF O=C1N[C@@H](Cc2ccccc2)C(=O)[C@H]1SCc1ccco1 169693677 SQCHLYQFUCFPLQ-DZGCQCFKSA-N 301.367 2.192 0 1 DEAF NC(=O)c1cc[n+](CCCN2C=CC(=CN=O)C(Cl)=C2)cc1 1857536194 ICOXUMINUFTAPM-UHFFFAOYSA-O 319.772 2.023 0 1 DEAF Cn1c2ccc(C3=NCCN3)cc2c2cc(C3=NCCN3)ccc21 1660295 WJQJNMMRXRCBLT-UHFFFAOYSA-N 317.396 2.031 0 1 DEAF CCC=C(C)C=CCC(C)=C[C@H](O)C(=O)N1CC[C@@H](O)[C@H]1OC 2356859483 SVDGTPCLQKGRJP-SOLBZPMBSA-N 323.433 2.162 0 1 DEAF Oc1ccc2ccccc2c1/C=N/NC(=S)N1CCOCC1 61466762 ZEQUOFOAGUXUEH-GZTJUZNOSA-N 315.398 2.086 0 1 DEAF COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(=O)O 40424880 UMZMQINYOLOMAX-UHFFFAOYSA-N 318.333 2.264 0 1 DEAF COC(=O)c1ccc(OC)cc1NC(=O)c1ccccc1O 40849007 BTFAZIPNJLVTAL-UHFFFAOYSA-N 301.298 2.440 0 1 DEAF biogenic,in-vitro CC[C@@H](CO)NC(=O)/C=C/C(C)=C/c1ccc2c(c1)OCO2 40914709 ACCPWLBNMKZORI-AUTQLDBZSA-N 303.358 2.262 0 1 DEAF COc1ccccc1-c1cc(C(=O)N(C)C)nc2c1cnn2C 299849889 JBILWZBIJHPGNM-UHFFFAOYSA-N 310.357 2.346 0 1 DEAF CS(=O)(=O)N1C[C@]2(CCN(CC3CC3)C2)Cc2ccccc21 299852960 ZYZACVCUCPZDSD-QGZVFWFLSA-N 320.458 2.111 0 1 DEAF CCCCc1cc2c(O)nc(O)nc2nc1-c1cn(C)nc1C 587558299 QFHDUOPKGRSRBU-UHFFFAOYSA-N 313.361 2.488 0 1 DEAF CCOC(=O)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593079 BVIQUQSWJMNSKP-CZUORRHYSA-N 314.293 2.286 0 1 DEAF Cc1cccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c12 586928888 NLILCTSPVTYJEI-UHFFFAOYSA-N 316.386 2.087 0 1 DEAF Nc1c(CCC(=O)O)[nH]c2c1c(Br)cc1n[nH]cc12 587622931 KEJAIPYDFBTMMK-UHFFFAOYSA-N 323.150 2.406 0 1 DEAF Cc1cc(=O)oc2cc(NC(=O)CNc3cccc(N)n3)ccc12 1772624419 RFLUBOKAKMPVFF-UHFFFAOYSA-N 324.340 2.129 0 1 DEAF NC1=NC[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(N)=N1 13757842 ONRBLCNQZMSPEW-OAHLLOKOSA-N 308.385 2.110 0 1 DEAF CC(C)(C)NC[C@@H](O)c1cc([C@@H](O)CNC(C)(C)C)ccc1O 169346298 WZYNQTSYOVSAGZ-JKSUJKDBSA-N 324.465 2.235 0 1 DEAF CCOC(=O)/C(=C/CC(=O)C(=O)N(C)C)Sc1ccccc1 169712690 NXXQWRWXEARNPW-KAMYIIQDSA-N 321.398 2.273 0 1 DEAF CC[C@@H](C)c1[nH]c(=O)c(C(=O)c2ccc(O)cc2)nc1OC 2356391147 RWCVHLFKLRSAPN-SECBINFHSA-N 302.330 2.229 0 1 DEAF CON1C(C)(C)C=C(c2nc3c(C(N)=O)cccc3[nH]2)C1(C)C 34397742 QLYIILDISUKDKV-UHFFFAOYSA-N 314.389 2.479 0 1 DEAF O=C(N[C@H]1CNC1=O)OCc1ccccc1C1CCCCC1 219524772 ZGJMKFJZVNBKEH-HNNXBMFYSA-N 302.374 2.459 0 1 DEAF CC(=O)OCc1ccc([C@@](C)(O)CCC[C@H](C)CO)c(O)c1 13377546 QIMUAEOFGNMNCW-SJCJKPOMSA-N 310.390 2.462 0 1 DEAF biogenic Cc1c(-c2ccnc(NCc3cccnc3)n2)sc(=O)n1C 72136638 MUIJRDIPDRKORE-UHFFFAOYSA-N 313.386 2.219 0 1 DEAF COc1ccccc1C(=O)N[C@H]1CCCCN(C(C)C)C1=O 199719455 RDXKRIBHACWKBL-AWEZNQCLSA-N 304.390 2.215 0 3 DEAF O=C(NCCCO)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1 40981052 YXCNHRHORIEJOU-UHFFFAOYSA-N 314.172 2.496 0 1 DEAF CCc1nn2c(=O)cc(Cn3cnc4ccccc43)nc2s1 96927744 GBBXTLAOJAREAG-UHFFFAOYSA-N 311.370 2.111 0 1 DEAF C[C@@H]1CCCCN1S(=O)(=O)c1ccccc1N1CCCC1=O 95587664 XGCISRFVESWQHH-CYBMUJFWSA-N 322.430 2.377 0 1 DEAF CS(=O)(=O)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1 587140230 JRZSYQGUCGXYCB-UHFFFAOYSA-N 320.345 2.265 0 1 DEAF CC(C)(CO)[C@@H](O)c1nc2ccc(Br)c(O)c2[nH]1 586900291 BGBDOUJDCVHKDP-JTQLQIEISA-N 315.167 2.083 0 1 DEAF CN(C)C(=O)c1ccc2nc(-c3cc(N)c(N)cc3F)[nH]c2c1 587137389 XVBQBDYWUDJPNT-UHFFFAOYSA-N 313.336 2.235 0 1 DEAF CC(=O)OCCC(=O)[C@]1(C)[C@H]2CC[C@@](C)(O)C[C@@H]2C=C[C@@]1(C)O 1857631866 BGIMHGNGLYDQMW-TVNOUSRMSA-N 324.417 2.003 0 1 DEAF CC(C)CN1CCCC2(CCN(C(=O)c3cnccn3)CC2)C1 3955897 GIEMJBFAAKUOLB-UHFFFAOYSA-N 316.449 2.451 0 1 DEAF COC(=O)[C@H]1Cc2c([nH]c3ncccc23)[C@H](c2ccccc2)N1 28867485 FVPFADMVMDIVPP-CABCVRRESA-N 307.353 2.340 0 1 DEAF COc1ccc2c(c1)[C@@H](NCCN(C)C)c1cccnc1CO2 26839237 IKXRZJHCVGFHIW-SFHVURJKSA-N 313.401 2.223 0 1 DEAF Cc1ccc(-c2c(O)c(=O)/c2=N\CCN2CCCC[C@H]2C)cc1 20509288 PFHYXPJNFVBQFK-LVHCJKAXSA-N 312.413 2.379 0 1 DEAF CCNCCN[C@H]1c2cc(OC)ccc2OCc2ncccc21 26837738 CDEMPVAVCVUISU-GOSISDBHSA-N 313.401 2.271 0 1 DEAF COc1cc(-c2nnc3n2CCCN3)ccc1-n1cnc(C)c1 66100837 HBALLDTXWZASRT-UHFFFAOYSA-N 310.361 2.263 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4Nc1c(O)cccc15 2356518327 NEQCLFNJCWCRAH-GEBRPPFFSA-N 308.381 2.046 0 1 DEAF COC(=O)CC1=C(CC(=O)OC)[C@H]2[C@@H]1[C@H]1C[C@H]2[C@H]2CC=C[C@@H]12 2356523498 UEOLBPJCWOTTER-LAXIMJRYSA-N 302.370 2.497 0 1 DEAF C[C@@H](O)CNc1nc2ccccc2n2nc(-c3ccco3)nc12 29124185 ADFYNOLTDCSOFK-SNVBAGLBSA-N 309.329 2.330 0 1 DEAF N#Cc1ccccc1COc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1 145500257 VVXOEXVYDZBBRP-MSOLQXFVSA-N 321.380 2.416 0 1 DEAF O=C(N[C@@H](CO)C1CCCCCC1)[C@H]1COc2ncccc21 213064284 DAJHPAKSBGHTKL-GJZGRUSLSA-N 304.390 2.005 0 1 DEAF Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1 71318206 ZETFXCZVOVTZST-UHFFFAOYSA-N 323.278 2.077 0 1 DEAF CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)c(F)c1 44359836 MCMRWUUZIULQHQ-QPUJVOFHSA-N 309.790 2.164 0 1 DEAF CCNC(=O)c1ccc(OCc2conc2-c2ccccn2)nc1 143288903 MBXGVZZWGPSLLN-UHFFFAOYSA-N 324.340 2.460 0 1 DEAF Nc1nc(C(=O)N2Cc3ccc(O)cc3C2)c2ccccc2n1 146622207 ATEJMTSKAZFMEY-UHFFFAOYSA-N 306.325 2.074 0 1 DEAF COC(=O)c1cc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2cn1 586902835 MNHXIOKJTJPBIM-IAQYHMDHSA-N 309.325 2.314 0 1 DEAF CCS(=O)(=O)NCCCc1nc2ccc3c(c2[nH]1)CCCC3 586944098 QGGIZAQIOAFBHH-UHFFFAOYSA-N 321.446 2.314 0 1 DEAF COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(CO)cc3[nH]1)C2 587245995 CFTIPABTKXTNBZ-IBGZPJMESA-N 323.396 2.407 0 1 DEAF Oc1nc(O)c2ccc(C(F)(F)[C@H](F)C(F)(F)F)nc2n1 587369126 WBCTUBZRQSMEMN-ZETCQYMHSA-N 313.157 2.428 0 1 DEAF CN[C@@H](c1cccnc1)c1nc2cc3c(cc2[nH]1)OCCCO3 587227225 WZTCXKGAYSEHFW-INIZCTEOSA-N 310.357 2.428 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(C)nc1N(C)C)O2 587388272 ZLNOAVZSSSZABP-OAHLLOKOSA-N 312.373 2.448 0 1 DEAF COc1cccc(C[S@@](=O)c2nc3ccccc3[nH]2)c1N 28228707 PAKYASVAYJIFDW-NRFANRHFSA-N 301.371 2.462 0 1 DEAF C[C@@H](C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)[S@@](=O)c1ccccc1 28107783 AIOAECAXKJDCSC-GLXOXTDMSA-N 321.442 2.351 0 1 DEAF C[C@@H]1CCC[C@@H](C)N1CCCNC(=O)CN1C(=O)CCC1(C)C 27756085 NUHCYPSRYYLATE-HUUCEWRRSA-N 323.481 2.157 0 1 DEAF CC(=O)C[C@H](OC(C)=O)C1=CC[C@@H]2[C@H](C[C@H]1C)OC(=O)[C@H]2C 33981029 XXKCCBFCBFYRGB-HHEPJYPRSA-N 308.374 2.431 0 1 DEAF COC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)NCCCc1ccccc1 195351462 JPZIIDWLXKLHRX-WCXIOVBPSA-N 313.397 2.347 0 1 DEAF O=c1c2cc(O)ccc2nc2n1C[C@H](O)c1c-2[nH]c2ccccc12 95099650 GJTGDERZEJHIQA-AWEZNQCLSA-N 319.320 2.297 0 1 DEAF biogenic,in-vitro CO[C@@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@H]2CC[C@H](O)[C@H](C)[C@@]12C 238767071 JCGMJARSAZGXHM-IOVDIWOASA-N 310.390 2.034 0 1 DEAF biogenic CCCCNS(=O)(=O)c1ccc2nc([C@@H](O)CC)[nH]c2c1 586900752 LOEGTXVZVQPXQS-ZDUSSCGKSA-N 311.407 2.085 0 1 DEAF CCOC(=O)[C@]1(C(C)=O)CC(=O)c2ccc3c(c2O1)CCCC3 587525223 UBHMBERQAXXBFH-GOSISDBHSA-N 316.353 2.422 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cnn(C)c1)(C(F)F)O2 587381980 JNLCPBXNEWBFOF-HNNXBMFYSA-N 307.300 2.437 0 1 DEAF COc1ccc(Cc2nc3ccc(-n4cnnn4)cc3[nH]2)c(F)c1 587149893 VULUHWPVHVNMPZ-UHFFFAOYSA-N 324.319 2.277 0 1 DEAF O[C@@H]1C[C@H](c2nc3c(S)nc(S)nc3[nH]2)c2ccccc21 586904266 SHHCGOCIJXXQGY-DTWKUNHWSA-N 316.411 2.499 0 1 DEAF OC1(c2nc3cccc(OC(F)(F)F)c3[nH]2)CCOCC1 586914221 XGYXKPPTNLNAQL-UHFFFAOYSA-N 302.252 2.460 0 1 DEAF C[C@@H]1O[C@H](OCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O 2356345160 KRXDKQWKJIZPMU-NHIYQJMISA-N 318.410 2.065 0 1 DEAF CC[C@H](C)NC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12 3895572 NFTMPQDWNWWZQA-JTQLQIEISA-N 318.373 2.084 0 3 DEAF CCc1cc(C(=O)N[C@@H](CO)c2ccc(Cl)cc2)n(C)n1 103169998 QWUOYXPNKLDFNN-ZDUSSCGKSA-N 307.781 2.099 0 1 DEAF C[C@@]1(C(=O)O)CCN1C(=O)c1cccc(OC(F)(F)F)c1 61905946 YLSNISRPHUDOTP-LBPRGKRZSA-N 303.236 2.274 0 3 DEAF O=C(O)COc1ccc2c(-c3cccc[n+]3[O-])noc2c1Cl 27518536 ODARCVZYDONXBK-UHFFFAOYSA-N 320.688 2.245 0 1 DEAF COc1cccc(CN[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@H]2O)c1 2356625971 GWISBYNYXBBDQT-WJFTUGDTSA-N 313.397 2.063 0 1 DEAF COc1cc(O)c2c(c1)O[C@H](c1cc(C)c(O)cc1O)C2=O 2356851681 QIKZPBMMQLCOHB-MRXNPFEDSA-N 302.282 2.437 0 1 DEAF CCC[C@@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)c(O)c3[C@@H]2O1 14594811 PENJPRTUMCYFEC-OTPXZMOZSA-N 324.329 2.284 0 1 DEAF biogenic CC[C@@H](C)Cn1ncc2c1nc(N)n1nc(-c3ccco3)nc21 36272159 GKRRATVZAGEQCE-SECBINFHSA-N 311.349 2.362 0 1 DEAF c1cc2c(OCCN3CCOCC3)nc3ccsc3n2c1 40845683 YMBUXNNQMAXZMQ-UHFFFAOYSA-N 303.387 2.260 0 1 DEAF CC(=O)O[C@H]1C/C(C)=C/CC(=O)[C@@H](C)C[C@H]2OC(=O)[C@H](C)[C@H]12 148681938 PRGOXDRZYVDBGK-CXDNEHBISA-N 308.374 2.431 0 1 DEAF CO[C@H]1C=C2C(=C[C@H]1OC)O[C@H]1c3ccc(O)cc3OC[C@@H]21 238731815 PHAZBDHYCAMGFB-SJWGOKEGSA-N 302.326 2.326 0 1 DEAF CCn1ccc(C(=O)N[C@H](Cc2ccccc2)C2CC(O)C2)n1 230588772 RDZZOURTCLYCSC-VMBOVVBDSA-N 313.401 2.015 0 1 DEAF COc1cncc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c12 586924082 GPRKMDYWQLWCOM-BQYQJAHWSA-N 315.354 2.411 0 1 DEAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(F)cnc2[nH]1 587225063 MUNCENQQPYZEDE-JTQLQIEISA-N 314.320 2.181 0 1 DEAF O=C(O)Cc1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1 587960430 CDGQBZZBDTTXMC-UHFFFAOYSA-N 310.309 2.479 0 1 DEAF COc1cncc(N)c1-c1nc2c(Br)nccc2[nH]1 587252921 TUUJYWRRPSCIRO-UHFFFAOYSA-N 320.150 2.373 0 1 DEAF NS(=O)(=O)Cc1ccc(-c2nc3ncc(Cl)cc3[nH]2)cc1 586930556 RYTIAGLDOYATIR-UHFFFAOYSA-N 322.777 2.067 0 1 DEAF CC(C)(SCC(=O)O)c1nc2ccc([C@H](N)N=O)cc2[nH]1 586959403 NBIGWPFOMLJZHW-LLVKDONJSA-N 308.363 2.340 0 1 DEAF CCOC(=O)[C@H](c1ccc2c(O)nc(O)nc2n1)C1CCCC1 587559473 INGPOKGEQMOGLN-LBPRGKRZSA-N 317.345 2.273 0 1 DEAF CC[C@@H](C)OC(=O)C[C@@]1(C)NCCc2c(C(=O)O)cccc21 963121680 KSYHNVDKZNYVID-PIGZYNQJSA-N 305.374 2.478 0 1 DEAF CC(C)c1nn(C)c2c1[C@@](c1cccs1)([C@@H](C)O)NCC2 962913232 BPLVXVQVFBGPMJ-BZNIZROVSA-N 305.447 2.375 0 1 DEAF N=c1[nH]c2ccccc2cc1CCC(=O)NC[C@@H]1CCCOC1 1857588787 IYIJWRSBXYFKBP-ZDUSSCGKSA-N 313.401 2.123 0 1 DEAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3ccnc3)c(F)c21 26279523 ZCZHOXAHCTXLSJ-UHFFFAOYSA-N 319.267 2.184 0 1 DEAF Oc1ccc(C(=S)NNc2nncc3ccccc23)c(O)c1 103167878 AIVROOMMXIQYLL-UHFFFAOYSA-N 312.354 2.333 0 1 DEAF C[C@H](O)CC[C@H](O)C[C@H](O)CCCCCCCCC(=O)O 33820359 SVZYWAXPIAVKCO-ZNMIVQPWSA-N 304.427 2.465 0 1 DEAF COc1c(O)c2c3c(c1OC)-c1ccccc1[C@H](O)[C@H]3NCC2 31501621 JEMOVZHWZNLLFS-GJZGRUSLSA-N 313.353 2.310 0 1 DEAF COc1cc(OC)c2ccc(=O)oc2c1C[C@H](O)C(C)(C)OC 14594022 LZHCPKSEVKWYBA-AWEZNQCLSA-N 322.357 2.139 0 1 DEAF biogenic NC(=O)c1ccc(NC2(c3ccccc3)CNC2)c2cccnc12 143780646 AZCQOXSXGCDIKY-UHFFFAOYSA-N 318.380 2.244 0 1 DEAF CC[C@@]12CCc3[nH]c4ccccc4c3CCN(C[C@H](O)[C@H]1O)C2 238789234 ZSUCJMHAYACYKO-OTWHNJEPSA-N 314.429 2.090 0 1 DEAF CC(C)(C)c1nc2nc(N)c(C(N)=O)cc2cc1Br 95552416 VHWNVJDEEWKHRE-UHFFFAOYSA-N 323.194 2.371 0 1 DEAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2c(O)ncnc2[nH]1 586915500 DSCMLQVEDGQEOO-DIFFPNOSSA-N 324.340 2.275 0 1 DEAF Oc1nc(O)c2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2n1 587079186 ASDHQIWZPIISCQ-MRVPVSSYSA-N 304.693 2.094 0 1 DEAF COCC(=O)Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587562638 AKYUBMTXTAZRNR-UHFFFAOYSA-N 323.221 2.370 0 1 DEAF N[C@H](Cc1cscn1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587029773 UMXNORARDSBKAM-SECBINFHSA-N 306.322 2.099 0 1 DEAF CCOC(=O)/C=C\c1cccc(C(F)(F)P(=O)(O)O)c1 13649137 YIKFYTFERBURSV-SREVYHEPSA-N 306.201 2.490 0 1 DEAF OC[C@H](O)CNc1cc(-c2ccc(O)cc2)nc2ccccc12 13818399 OCDQOOXHPQCUTG-CQSZACIVSA-N 310.353 2.373 0 1 DEAF COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@H](O)C2=O 14728166 GFJHYDNKEYOVJH-IAGOWNOFSA-N 314.293 2.101 0 1 DEAF COc1ccc2nc(NC(=O)C[C@@H]3CCN(C#N)C3)sc2c1 1857555476 HDSDEAKVBLFLNV-JTQLQIEISA-N 316.386 2.436 0 1 DEAF CCNc1ncc2nc(C)c(=O)n(Cc3ccc(F)cc3)c2n1 4239099 SDQNXWMNBDQIGU-UHFFFAOYSA-N 313.336 2.114 0 1 DEAF CN(C)CCn1c(=O)c2ccsc2c2ccc(C(=O)O)cc21 117561598 MYUZKBJPMCQURR-UHFFFAOYSA-N 316.382 2.476 0 1 DEAF CC(=O)C[C@](C)(O)CCOC(=O)Nc1ccc(C(=O)O)cc1 29411624 JHBQWLCBFYIGOJ-OAHLLOKOSA-N 309.318 2.054 0 1 DEAF CCCCNC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(OC)cc1 61904031 VHCKNKWZFODBQR-GOSISDBHSA-N 318.417 2.145 0 3 DEAF CC(C)C(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)c3ccccc3)[C@@H](C1)N2 14858484 GIBVDAVQIQFCDX-CAOSSQGBSA-N 317.385 2.304 0 1 DEAF biogenic CCCCN1C(=O)N2Cc3ccc(C)cc3[C@H]2CS1(=O)=O 96020183 BREIQHYFWMFIPB-CQSZACIVSA-N 308.403 2.417 0 3 DEAF CC(=O)OC/C1=C\[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C/C(C)=C/CC1 238764444 DEIQFRYIZZVEMA-NFDILFAGSA-N 308.374 2.145 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1ccc(O)c(CO)c1)[C@@H](C2)C3=O 587450624 NJSIKTHWZJECLO-UGSOOPFHSA-N 312.321 2.382 0 1 DEAF CCOC(=O)Cc1ccc2nc(Cc3ccc(N)nc3)[nH]c2c1 587254110 GMCVOSJPABRQSK-UHFFFAOYSA-N 310.357 2.237 0 1 DEAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](O)C3CCOCC3)nc2c1 586914171 VHNTVHSGEJKTGT-ZDUSSCGKSA-N 324.764 2.463 0 1 DEAF COC(=O)c1[nH]c2cc(F)ccc2c1C(=O)c1cnn(C)c1 587635724 MBPSSGCUBKWRGZ-UHFFFAOYSA-N 301.277 2.058 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CCCN(C2)C1 27750743 ORFRMUFRRDVXRX-GHMZBOCLSA-N 323.824 2.145 0 1 DEAF CCCCNC(=O)[C@]1(C)CCN1C(=O)c1ccc(OC)c(F)c1 61926303 DSXGTXRNVUOPRY-KRWDZBQOSA-N 322.380 2.355 0 3 DEAF CC=C1CN2[C@H]3C[C@@]45c6cccc(OC)c6N[C@@H]4[C@H]2C[C@H]1[C@@H]3[C@@H]5O 2356521675 HTETYMBEAKZXSG-YUFKQLNMSA-N 324.424 2.141 0 1 DEAF COC(=O)C1=CC(O)=C[C@H]2Oc3cc(C)cc(OC)c3C(=O)[C@@H]12 2356798036 OUKNQLCVSXBMES-KGLIPLIRSA-N 316.309 2.118 0 1 DEAF Cn1cc([C@@H]2CC(=O)NC(=N)N2)c2ccc(Br)cc21 45287835 BROTXDZKTKBMGP-JTQLQIEISA-N 321.178 2.026 0 1 DEAF COc1ccc(/C=C/C(=O)NC[C@H](O)c2ccc(N)cc2)cc1 98083311 WGTPXKYBIRCTFA-ITHMCKDVSA-N 312.369 2.140 0 1 DEAF CCCCN1C(=O)N2Cc3ccc(C)cc3[C@@H]2CS1(=O)=O 96020182 BREIQHYFWMFIPB-AWEZNQCLSA-N 308.403 2.417 0 3 DEAF COc1ccc(/C=C/Cc2nc3c(O)ncnc3[nH]2)c(OC)c1 587931068 YPEHTKHKKXEXRL-ONEGZZNKSA-N 312.329 2.332 0 1 DEAF Cn1cnnc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580667 YSTSONRFFYIEAJ-XJKSGUPXSA-N 323.308 2.224 0 1 DEAF COc1cc2[nH]c(-c3cccnc3SCC(=O)O)nc2cn1 586969611 XRLICCHBLOJVHJ-UHFFFAOYSA-N 316.342 2.205 0 1 DEAF COc1cccc(Cc2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1 587929893 ADFHFMVUKRQJTP-UHFFFAOYSA-N 309.325 2.493 0 1 DEAF NS(=O)(=O)c1cc(-c2noc(-c3ccccc3)n2)cs1 1857578055 HADAFEJYNHAFKI-UHFFFAOYSA-N 307.356 2.113 0 1 DEAF COc1ccc([C@@H]2CCc3nc4nc(N)nc(N)c4cc3C2)cc1 5800974 BFESUMGCEMLGDM-LLVKDONJSA-N 321.384 2.470 0 1 DEAF OCCCCn1cnc2c(O)nc(Sc3ccccc3)nc21 14977328 LBWXYROZKFEXSF-UHFFFAOYSA-N 316.386 2.456 0 1 DEAF CN1CCN(C[C@@H](O)C(c2ccccc2)c2ccccc2)CC1 169322448 WHDLQTDGMREWJE-LJQANCHMSA-N 310.441 2.427 0 1 DEAF COc1ccc(C(=O)OC2C[C@H]3CC[C@H](C2)N3O)cc1OC 1532001 QKXIPWXFQDIWOM-VXGBXAGGSA-N 307.346 2.245 0 1 DEAF in-vitro CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)O 2356309360 ZEKJVLSZMQWMDZ-HZSPNIEDSA-N 310.438 2.114 0 1 DEAF CC(=O)O[C@@H]1C[C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@@H]1N2C 101660808 DLIFIQGFJYIOIZ-YHUYYLMFSA-N 303.358 2.010 0 1 DEAF NC[C@H]1C[C@]1(C(=O)[C@@H]1NCCc2ccccc21)c1ccccc1 29127992 QSCRGZVJRUUPPV-POAQFYNOSA-N 306.409 2.359 0 1 DEAF C[C@@H]1CC=CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC=CC(=O)O1 2356816619 DDFFUOPVHNPKKO-JHJVBQTASA-N 310.346 2.078 0 1 DEAF O=C(NC(=S)N1CCNC1=S)c1ccc2ccccc2c1 34004829 AQISVQJKOVWOLO-UHFFFAOYSA-N 315.423 2.045 0 1 DEAF Cc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc1C=O 49089431 FEYMFYAYPJQSKZ-UHFFFAOYSA-N 300.266 2.148 0 1 DEAF COc1cc2c(cc1OC)C(=O)N1C=C(c3cn[nH]c3)C[C@H]1C=N2 49803416 IEFOHLPYZUMUIN-LBPRGKRZSA-N 324.340 2.398 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C1CCS(=O)(=O)CC1)O2 587408482 BZDMDNGDSWSNNA-MRXNPFEDSA-N 323.414 2.126 0 1 DEAF CC(C)(SCC(=O)O)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586959406 NBIGWPFOMLJZHW-NSHDSACASA-N 308.363 2.340 0 1 DEAF CC(C)[C@@H](c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)N(C)C 587198490 GSRHRZOVUUQRIP-AWEZNQCLSA-N 324.450 2.072 0 1 DEAF Cc1ccnc2c1CCN[C@]21CC[C@H]2[C@H](C(=O)NCC(C)C)[C@H]21 963067700 AAACYGKXMXIUFL-FPXQBCRKSA-N 313.445 2.159 0 1 DEAF COC(=O)CN1C(=O)[C@@H]2CCCC[C@@H]2Sc2ncccc21 1857749097 GCOLUVJOVWVQQQ-PWSUYJOCSA-N 306.387 2.252 0 1 DEAF Cc1nn2ccccc2c1C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C 100052041 DDXNCRLHYFCOJD-GJZGRUSLSA-N 312.417 2.388 0 1 DEAF C[C@@H]1CN2C(=O)c3[nH]cnc3N(Cc3ccc(Cl)cc3)C2=N1 28218468 PGBTWWOQUDVMOH-SECBINFHSA-N 315.764 2.284 0 1 DEAF CC1(C)Oc2ccc(-c3ccc(NS(N)(=O)=O)cc3)cc2O1 28712022 LICGCICUXHMJMI-UHFFFAOYSA-N 320.370 2.476 0 1 DEAF CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2 116695499 XYHWHDGNYCZFTQ-UHFFFAOYSA-N 304.344 2.347 0 1 DEAF CN(C)CCCNC(=O)c1cccc(-c2cnc3cccnn23)c1 61926758 ZZBDQXSRECAFLB-UHFFFAOYSA-N 323.400 2.078 0 3 DEAF CN1CCCC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C1=O 199261832 CBTLWQKCWWUFQG-URZJAHPPSA-N 304.434 2.330 0 3 DEAF Cc1ccc(CCc2cc(-n3nc(C)nc3C)nc(C)n2)nc1 142998672 ZEUCHGRYSQVYFK-UHFFFAOYSA-N 308.389 2.471 0 1 DEAF Cc1ccc2c(c1)[C@@H]1CS(=O)(=O)N(CC(C)C)C(=O)N1C2 96020184 PDFVBKSOINLJHM-AWEZNQCLSA-N 308.403 2.273 0 3 DEAF CCOC(=O)[C@@]1(C)[C@H](c2ccc(OC)cc2)N(C)C(=O)N[C@@H]1C 473153538 BQBAVAODFJJFBQ-HYSWKAIVSA-N 320.389 2.349 0 1 DEAF Nc1ccc(Cc2nc3ccnc(Br)c3[nH]2)cn1 587253102 AMIHKLZFENYZIR-UHFFFAOYSA-N 304.151 2.288 0 1 DEAF C[C@@]1(c2nc3ccnc(N)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587174818 SVNFPFMCIOLOHN-INIZCTEOSA-N 312.304 2.308 0 1 DEAF Cc1noc(C)c1-c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)cc1 1857582766 XIZQSEMKOBOYED-OAHLLOKOSA-N 310.357 2.244 0 1 DEAF Cc1n[nH]c2c1N=C(c1ccc(Br)cc1)CNC2=O 27761140 IPZICHSBVYLOAI-UHFFFAOYSA-N 319.162 2.345 0 1 DEAF CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1NC[C@@H]1CCCO1 21535133 OKIIEGPHBPEOHH-ZDUSSCGKSA-N 324.377 2.067 0 1 DEAF COC1=CC=CC2=C(OC)C3=C(O[C@H](C(C)(C)O)C3)N(C)[C@@H]12 2356838182 LQYDTLOKBTXHDS-UONOGXRCSA-N 305.374 2.072 0 1 DEAF Cc1cnc2sc(CC(=O)Nc3sccc3C(N)=O)cn12 71296359 WAJFVMITTUEWIA-UHFFFAOYSA-N 320.399 2.046 0 1 DEAF COC(=O)[C@]12C[C@@H]3CCN(C(=O)N[C@@H]1c1ccccc1)[C@]32C 72134070 CUVSYXJKBOWUQO-IXKJSCDLSA-N 300.358 2.095 0 1 DEAF COCc1[nH]nc2c1[C@H](c1cccc(C(F)(F)F)c1)NC2=O 199731387 VHABDKPDIFIVIS-NSHDSACASA-N 311.263 2.408 0 3 DEAF O=c1cc(-c2ccc3[nH]ncc3c2)[nH]c2c(-c3ncco3)cnn12 143240027 JLETXTPNGHRBQW-UHFFFAOYSA-N 318.296 2.221 0 1 DEAF O=C(Nc1ccccc1)c1cnc(NCCCCCO)cn1 299823595 RFHGHNWLOIANCI-UHFFFAOYSA-N 300.362 2.303 0 1 DEAF N[C@@]1(c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)CCOC1 587247380 QNFBBUPZFQSOMX-JTQLQIEISA-N 322.237 2.186 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ncnn1C)(C(C)C)O2 587389527 BGHWDULOQQNLGO-MRXNPFEDSA-N 300.362 2.222 0 1 DEAF Oc1nc(O)c2ccc(CCc3c(F)cccc3F)nc2n1 587367950 CQNRJJUUUWHLAK-UHFFFAOYSA-N 303.268 2.499 0 1 DEAF CCn1nc(Cc2cnc3nc(O)nc(O)c3c2)c2ccccc21 587558748 SPLOOSXIYMVVAP-UHFFFAOYSA-N 321.340 2.396 0 1 DEAF CN1CCC[C@@H](c2nc3c4cc(Cl)ccc4nc(O)n3n2)C1 13860984 XFUJMDMBHOUZJM-SECBINFHSA-N 317.780 2.446 0 1 DEAF CN1CC[C@H](CC(=O)O)[C@H](Cc2nc3ccc(F)cc3[nH]2)C1 2356309363 ZGZVCYQIXWBSGH-GHMZBOCLSA-N 305.353 2.287 0 1 DEAF COc1ccc(C[C@]2(O)c3ccccc3C3=NCCN32)cc1OC 26186071 BSHSGTAKAHTHMC-IBGZPJMESA-N 324.380 2.167 0 1 DEAF CC(C)(C)c1ncc(C[C@@H](N)C(=O)O)n1Cc1ccccc1 29413264 CQHVDVXHYKHQES-CQSZACIVSA-N 301.390 2.183 0 1 DEAF COC(=O)CCCNC(=O)C(=O)CCCCc1ccccc1 35804635 AHFFTJMTYRBOMB-UHFFFAOYSA-N 305.374 2.038 0 1 DEAF CN1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O 43204689 IWMNVDXGKASRMI-UHFFFAOYSA-N 320.698 2.273 0 1 DEAF CC1=C(c2ccc3nc([C@@H](N)C(C)(C)C)[nH]c3c2)NNC(=O)C1 587258966 OCZXSWADEFJFPS-OAHLLOKOSA-N 313.405 2.364 0 1 DEAF NC(=O)c1ccc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2c1 587166718 HGSFYKBFCZOMJP-BQYQJAHWSA-N 324.315 2.453 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(F)cnc2[nH]1 587231587 PHYOZBUXKQATST-RYUDHWBXSA-N 320.368 2.133 0 1 DEAF Clc1cnc(Br)c(-c2nc3cnncc3[nH]2)n1 587005785 SKXCDNIVQZJDAX-UHFFFAOYSA-N 311.530 2.226 0 1 DEAF Fc1ccc(-n2cc(NCCN3CCCCC3)nn2)cc1F 209681561 PMWZSLRPVRCNKM-UHFFFAOYSA-N 307.348 2.443 0 1 DEAF Cc1noc(C)c1Cn1cc(NC(=O)c2cccc(O)c2)cn1 1857568670 CCJKRHNWTIPHAC-UHFFFAOYSA-N 312.329 2.494 0 1 DEAF COc1cc2c(cc1OC)[C@H]1[C@@H]3CN(C)CC3=CC[C@H]1OC2=O 2356485332 BMVSOVRMLPDGLZ-CPUCHLNUSA-N 315.369 2.218 0 1 DEAF CC(=O)O[C@@H]1[C@H](C)C[C@@]23[C@@H]4CCCN2CCC[C@H]3[C@H]1CC4=O 2356527058 UYCTWNLAFGDBDF-MERUIQIPSA-N 305.418 2.408 0 1 DEAF COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@@H]1c1cccc(NO)c1 31861367 FHTZFTCYIJCKJC-CYBMUJFWSA-N 319.317 2.130 0 1 DEAF CNc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1 40380043 TZOOGRJBPCSUNY-UHFFFAOYSA-N 321.344 2.154 0 1 DEAF O=S(=O)(C[C@@H]1NCc2ccccc21)NCc1ccc(F)cc1 96020265 WQOFGHSZKKUOBY-INIZCTEOSA-N 320.389 2.090 0 3 DEAF Brc1cnc2c(-c3nc4ncncc4[nH]3)cccn12 587008314 SLSNXRFYTOPOKX-UHFFFAOYSA-N 315.134 2.430 0 1 DEAF COc1cc(-c2nc3cncc(OC)c3[nH]2)cc(OC)c1O 587785898 PMPIBTAZJDBGAI-UHFFFAOYSA-N 301.302 2.356 0 1 DEAF COc1cc2c3c(c1)O[C@@H]([C@@H]1NC=Cn4cccc41)[C@@H](C2)C3=O 587436233 ORTPHJDXKBLTNN-BJOOFOGMSA-N 308.337 2.385 0 1 DEAF COC(=O)CCCC[C@@H](C)c1ccc2c(O)nc(O)nc2n1 587558847 CYPIESDEXXEPLL-SECBINFHSA-N 305.334 2.273 0 1 DEAF CC(=O)[C@H]1CCCC[C@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963470940 MJOYIPLCNBOMNM-GLJUWKHASA-N 317.385 2.274 0 1 DEAF C[C@@H](CNC(=O)Nc1cc2[nH]nc(N)c2cn1)c1ccccc1 1772657043 VGYVYWDTWSRYET-JTQLQIEISA-N 310.361 2.465 0 1 DEAF CCOC(=O)c1c(O)[nH]c2cc(C(F)(F)F)ccc2c1=O 13833626 XZHWVVFVDSBZQG-UHFFFAOYSA-N 301.220 2.429 0 1 DEAF CC(C)NC(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)cc1 169317361 NUSGUVPNNRPHIL-AWEZNQCLSA-N 323.437 2.344 0 1 DEAF CC[C@H](C(=O)NS(C)(=O)=O)c1ccc2cc(OC)ccc2c1 1857548145 SALVNLDAWIOZGL-HNNXBMFYSA-N 321.398 2.418 0 1 DEAF Cn1c(Oc2ccccc2-c2ccccc2)cc(=O)n(O)c1=O 1857599937 INGIYZHFQNPNNN-UHFFFAOYSA-N 310.309 2.244 0 1 DEAF COc1ccc(-c2cnc3cnc(-c4ccc(=N)[nH]c4)cn23)cn1 1857607052 CXZWZHPUEREXTQ-UHFFFAOYSA-N 318.340 2.274 0 1 DEAF O=C(O)c1cccc(OS(=O)(=O)CCc2ccccc2)c1 2027156 UGWKTWGBHQTHCE-UHFFFAOYSA-N 306.339 2.336 0 1 DEAF Cc1cccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)c2ccccc2)c1 2356286598 HMIXSJQCYONQDR-XSLAGTTESA-N 311.381 2.003 0 1 DEAF CCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(OC)c(F)c2)C1 61929963 ZSTFDWMRUILWQQ-KRWDZBQOSA-N 322.380 2.213 0 3 DEAF c1ccc(CN2CCOc3cc(NC4=NCCN4)ccc32)cc1 29344653 JFABGYBPJDRORT-UHFFFAOYSA-N 308.385 2.457 0 1 DEAF CC[C@H](C)[C@@H]1NC(=O)C[C@H]2CCC(=O)[C@H]2CC=CCCOC1=O 2356864637 VXNXEXBBMYGFHB-LOUJCGABSA-N 321.417 2.396 0 1 DEAF COc1ccc([C@@H]2c3ccccc3O[C@@H]3NC(=O)NC(=N)[C@@H]32)cc1 64448200 DJGVYKDMNFHZCZ-VYDXJSESSA-N 323.352 2.452 0 1 DEAF CN1CCC=C([C@@H]2CN(C(=O)c3ccc(Cl)cc3)CCO2)C1 49072265 YAKFJWJZVDCLPF-INIZCTEOSA-N 320.820 2.443 0 1 DEAF Cc1cc(Cl)cc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc12 586930767 XTQSEACYAOOWQV-UHFFFAOYSA-N 310.766 2.167 0 1 DEAF CC(C)(SCC(=O)O)c1nc2cc(C(=O)O)c(F)cc2[nH]1 586959361 NMJANKCNMHSNDL-UHFFFAOYSA-N 312.322 2.453 0 1 DEAF CCc1cc(O)nc(SCc2nc3ccnc(O)c3[nH]2)n1 586966309 DXIRRXNLEZKDLU-UHFFFAOYSA-N 303.347 2.014 0 1 DEAF Cc1cc(F)c2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc2c1 587141692 AIRVOHFPPKJIMQ-UHFFFAOYSA-N 323.324 2.464 0 1 DEAF COc1ccc(/C=C2\Oc3cc(O)cc(O)c3OC2=O)cc1 14887191 QPSISEZSKKTUCP-NSIKDUERSA-N 300.266 2.445 0 1 DEAF CC(C)(C)NC(=O)[C@@H]1c2ccccc2OCC(=O)N1C1CC1 169341493 DNZYVWUCFQWCSE-HNNXBMFYSA-N 302.374 2.026 0 3 DEAF O=C(Nc1ccc(F)cc1)c1cncc(N2C[C@@H]3C[C@H](C2)N3)c1 1857560498 XQMFLUIVLXDXEJ-GASCZTMLSA-N 312.348 2.024 0 1 DEAF CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C=C1CCN(C#N)C1 1857599538 SXUXAPIBZPBPIP-UHFFFAOYSA-N 321.384 2.148 0 1 DEAF COc1ccc(-c2nnc(N(C)C(=O)c3ccno3)s2)cc1 1348995 GUNGLZWNHJWYEN-UHFFFAOYSA-N 316.342 2.478 0 3 DEAF CCOC(=O)CC[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O 28264381 IZRLCLWHRVBIKP-RISCZKNCSA-N 319.357 2.008 0 1 DEAF CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(N(C)C)cc2)CC1 61897883 UYQIZPAFBXOOID-CQSZACIVSA-N 317.433 2.131 0 3 DEAF C[C@]1(C(=O)O)CCC[C@]2(C)c3ccccc3[C@@](O)(C(=O)O)[C@@H]12 2356695618 OKMPKYIRMZXMHX-VZEFYGNVSA-N 304.342 2.121 0 1 DEAF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCNCC4)[C@H]3C=C12 82051253 BUSHOLKZPCMHEC-DMXPTSQMSA-N 318.461 2.206 0 1 DEAF COc1ccc(-c2n[nH]c3nc4ccccc4n3c2=O)cc1OC 136855130 BXDGXZXUIPMSPG-UHFFFAOYSA-N 322.324 2.255 0 1 DEAF Cc1ccccc1S(=O)(=O)Oc1cccc2oc(=O)[nH]c12 95605015 YDDVGUZHPCWSTQ-UHFFFAOYSA-N 305.311 2.197 0 1 DEAF CCN(C[C@H]1N[C@@H](CO)[C@H]1c1ccccc1)C(=O)c1ccccc1 95895372 HIPMYJDZQNBCEJ-QYZOEREBSA-N 324.424 2.265 0 1 DEAF Cc1cc(C)c(Nc2nc(N)nc(N)n2)c(Br)c1 299822976 IZBYDSLSFGCHSJ-UHFFFAOYSA-N 309.171 2.159 0 1 DEAF Cc1cc(F)c2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c2c1 586930317 PMNUSNRHGCBCJH-UHFFFAOYSA-N 319.361 2.466 0 1 DEAF Cc1cc(Cc2nc3c[nH]c(=N)[nH]c-3n2)ccc1Br 586976456 LEUOPOLKESQKGY-UHFFFAOYSA-N 318.178 2.379 0 1 DEAF C[C@@H](O)c1ncc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)s1 587022776 XXQQFLDZZJYLNQ-KSBSHMNSSA-N 303.347 2.463 0 1 DEAF CC(C)C[C@H](O)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 586900671 IXKJQQQVOWZRGQ-INIZCTEOSA-N 302.422 2.394 0 1 DEAF COC(=O)CC[C@H](N)c1nc2c(Cl)cnc(Cl)c2[nH]1 587258354 IFMIKSKKOORRLD-LURJTMIESA-N 303.149 2.218 0 1 DEAF CSc1nncc(-c2cnnc(OCC[Si](C)(C)C)n2)n1 1857611383 UWNZTTPGWNJHFU-UHFFFAOYSA-N 322.470 2.163 0 1 DEAF NCc1cc(=O)c2cccc(OCC(=O)Nc3ccccc3)c2o1 1857555852 IAKJPMQEHYVKAF-UHFFFAOYSA-N 324.336 2.269 0 1 DEAF COc1ccc(C[C@H]2CCc3nc(N)nc(N)c3C2)cc1OC 23463 XVXBYTNVUPDKPO-SNVBAGLBSA-N 314.389 2.006 0 1 DEAF c1cc(Cc2nnn[nH]2)cc(OCc2ncc3ccccc3n2)c1 26493846 ARPBDVWVLYLQMT-UHFFFAOYSA-N 318.340 2.313 0 1 DEAF COC(=O)N1C(=O)C[C@@H]2[C@@H]1CC[C@H]2C(=O)OCc1ccccc1 27518163 KGUVDGZTNNDCMT-RDBSUJKOSA-N 317.341 2.123 0 1 DEAF COc1ccc(Cc2c(O)n3c(nc2=O)SCCC3)cc1 103532137 BVKWQCXIUGQEGD-UHFFFAOYSA-N 304.371 2.044 0 1 DEAF OCN1CCC2(CC1)OCc1cc(Br)ccc1O2 66166996 VLYIBJZWDPQNBB-UHFFFAOYSA-N 314.179 2.100 0 1 DEAF in-vitro CC(=O)[C@H]1c2cc3cccc(O)c3c(O)c2C(=O)C[C@]1(C)O 2356803337 WZKCOQYCFAOTFO-RDJZCZTQSA-N 300.310 2.261 0 1 DEAF COCC(=O)N1Cc2c(-c3cccc(C)c3)nc(N)nc2[C@@H]1C 67955601 ZMFNLWVXIHZXIS-NSHDSACASA-N 312.373 2.084 0 1 DEAF CC1(C)COC(CCN[C@@H](Cc2ccccc2)C(=O)O)OC1 40380343 KKGUUWLVDATFTR-AWEZNQCLSA-N 307.390 2.061 0 1 DEAF COc1ccc2c3c1O[C@@H]1C(=O)C[C@H](C)[C@H]4[C@@H](C2)N(C)CC[C@]314 40843724 XENDXLLQEKTAFL-FXEFTTHSSA-N 313.397 2.179 0 1 DEAF COC(=O)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594971 QFFBXUFLIRSWFM-GUYCJALGSA-N 314.293 2.286 0 1 DEAF Nc1ccnc2[nH]c(CCNC(=O)OCc3ccccc3)nc12 587228703 WSOLPHLKIHSGBG-UHFFFAOYSA-N 311.345 2.009 0 1 DEAF CCS(=O)(=O)c1ccc2nc(CC[C@@H](C)CC(=O)O)[nH]c2c1 587963397 VGMGUMRAOKBJBR-SNVBAGLBSA-N 324.402 2.400 0 1 DEAF CCc1ccc2[nH]c(-c3cc(S(=O)(=O)NC)cn3C)nc2c1 586947516 QODXOGKEWUAZCE-UHFFFAOYSA-N 318.402 2.039 0 1 DEAF CC1(C)OC(=O)C[C@@H]1c1nc2cnc(C(F)(F)F)[nH]c-2n1 586911274 RBLJSVVMKRWOSM-RXMQYKEDSA-N 300.240 2.132 0 1 DEAF CCOC(=O)c1cc2n(n1)[C@@H](C(=O)O)Nc1cc(Cl)ccc1-2 13472592 NCWXAUCYOIOINI-LBPRGKRZSA-N 321.720 2.389 0 1 DEAF CCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCC[C@@H]12 13454132 NCVKPYJAGSAQFM-KGLIPLIRSA-N 323.824 2.287 0 1 DEAF CC(C)n1c(=O)c(NCCC(C)(C)C)c2n(c1=O)[C@@H](C)CN2 82212192 ZAJJIOYHPCUDPQ-NSHDSACASA-N 308.426 2.426 0 1 DEAF Cc1nn(-c2cccc(Br)c2)cc1-c1nnn[nH]1 96938524 CTPCQEVUWWNLCR-UHFFFAOYSA-N 305.139 2.123 0 1 DEAF COc1ccc(CN2[C@@H](CO)[C@@H]3c4ccccc4NC[C@@H]32)cc1 95894605 UXXSKSIMPYZVFE-GBESFXJTSA-N 310.397 2.450 0 1 DEAF O=C(N1CCN(Cc2ccccc2)CC1)n1nnc2ccccc21 95573785 CVBAWHRQKGZPEN-UHFFFAOYSA-N 321.384 2.217 0 1 DEAF Cc1c(F)ccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12 587202665 FPAGSIOSRYDELV-GFCCVEGCSA-N 320.368 2.089 0 1 DEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccnc(Cl)c2[nH]1 587256867 RSZGKOODBKZKJD-MRVPVSSYSA-N 310.785 2.213 0 1 DEAF O=S(=O)(c1cccs1)N1CCC[C@@H](c2ccncn2)C1 14878720 QLPPAQSPHZNGQO-LLVKDONJSA-N 309.416 2.106 0 1 DEAF CCn1nnc(NC2CCN(c3cc(C)cc(C)c3)CC2)n1 19838244 AOQDHCZISYVCNX-UHFFFAOYSA-N 300.410 2.391 0 1 DEAF CN(C(=O)C12C3C4C1C1C2C3C41[C@@H](O)C(C)(C)C)C(C)(C)C 1626446 DAACFRDEXNIXCF-XXUGCTKYSA-N 303.446 2.388 0 1 DEAF CC(=O)N1[C@@H]2CN(C)C[C@H]1[C@@H]2c1ccc(Br)cc1 100084215 JGMYORAZLUMVBN-BTTYYORXSA-N 309.207 2.077 0 1 DEAF CCC(=O)N1CC[C@]1(C)C(=O)Nc1cccc(OC)c1OC 61929616 CHDVQHCILMKYLQ-MRXNPFEDSA-N 306.362 2.043 0 3 DEAF CC(=O)OCCCC1=CCN(NC(=O)c2ccccc2)CC1 26015752 RGUNJUOYXHEIRK-UHFFFAOYSA-N 302.374 2.307 0 1 DEAF O=C(O)c1c(CN2C(=O)Cc3ccccc32)ccc2c1OCO2 66156784 WSADZPAZSYSTNO-UHFFFAOYSA-N 311.293 2.203 0 1 DEAF in-vitro CCN(CC)C[C@@H](O)COc1ccc2oc(=O)cc(C)c2c1 40379387 XISVELZPBQONBR-CYBMUJFWSA-N 305.374 2.183 0 1 DEAF N[C@@H](CP(=O)(O)O)c1nc2cc(Cl)c(Cl)cc2[nH]1 586923608 VGPNQSZQVOPAIY-LURJTMIESA-N 310.077 2.047 0 1 DEAF NC[C@]1(c2cc(F)cc(F)c2)NCCc2c(C(=O)O)cccc21 963135085 WPCYXUSFFRITFK-QGZVFWFLSA-N 318.323 2.011 0 1 DEAF NCCc1ccc(S(=O)(=O)n2ccc3ccccc32)cc1 1772634172 SAAWPFPBTUMOHL-UHFFFAOYSA-N 300.383 2.380 0 1 DEAF O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)NC(=O)NC1CCCC1 4870007 JAVHWSZUKYOSCI-XQQFMLRXSA-N 322.405 2.124 0 1 DEAF CCNCCN[C@@H]1c2cc(OC)ccc2OCc2ncccc21 26837742 CDEMPVAVCVUISU-SFHVURJKSA-N 313.401 2.271 0 1 DEAF C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ncccn4)cc3c21 28901947 KDRXCVVKZIRYMZ-VIFPVBQESA-N 321.340 2.057 0 1 DEAF CN1CCN(C(=O)c2ccc(-c3cnn(C)c3)c3ccoc23)CC1 61906800 YTJHZWQGDVAUPF-UHFFFAOYSA-N 324.384 2.221 0 3 DEAF Cc1cc(C)nc(NC(=O)NC(=O)c2c(F)cccc2F)n1 28565189 PRHWEFVPEKGAGS-UHFFFAOYSA-N 306.272 2.334 0 1 DEAF COC(=O)c1sc2cc(Nc3ncccn3)cnc2c1N 66261974 RKJZATKCWQAMHW-UHFFFAOYSA-N 301.331 2.199 0 1 DEAF CCN(CC)C(=O)c1[nH]cnc1C(=O)N(C)Cc1ccccc1 36388144 SAJZQGIGVBHVGS-UHFFFAOYSA-N 314.389 2.164 0 3 DEAF CC(=O)O[C@@H]1C[C@H]2[C@@H](C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@]2(C)C1=O 238763287 ZJHBJNUOGDRRCQ-GBSLOQRMSA-N 308.374 2.121 0 1 DEAF COc1ccc(C[C@@H](C)c2nc3c(O)ncnc3[nH]2)cc1OC 587927364 SXRNHHOYOWHJPW-SECBINFHSA-N 314.345 2.422 0 1 DEAF Cc1ccc(CCc2nc3c(O)nc(S)nc3[nH]2)cc1N 587250238 KCNJBWRJIUUVMA-UHFFFAOYSA-N 301.375 2.023 0 1 DEAF O=C(O)Cc1ccc2c(c1)[S@@](=O)Cc1ccccc1C2=O 169322797 HNOOKKULMOFVTN-NRFANRHFSA-N 300.335 2.166 0 1 DEAF CC(C)c1nn(C)c2c1[C@H](c1cc3c(N)nccc3[nH]1)NCC2 962921575 ORERHTUBQMQZEK-INIZCTEOSA-N 310.405 2.237 0 1 DEAF CCn1ncc(C2=NO[C@H](C(=O)Nc3cccc(O)c3)C2)c1C 5053391 XPQMBSVWFRCQFT-HNNXBMFYSA-N 314.345 2.049 0 3 DEAF NC1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1 13534315 INNRKNITHWITSQ-SFHVURJKSA-N 302.418 2.014 0 1 DEAF Cc1cc(NC(=O)CCCC(=O)NCc2ccccc2)no1 4570633 HKBGUFIMMBOILW-UHFFFAOYSA-N 301.346 2.408 0 3 DEAF CC(C)NC(=O)N1CC[C@@H]2COC(=O)N2c2ccccc2C1 2356290540 WCPJRNLAROAADV-CYBMUJFWSA-N 303.362 2.336 0 1 DEAF CC(=O)Cn1cnc2c3cccnc3n(-c3ccccc3)c(=O)c21 26725827 DKHMYFOOKMHPBP-UHFFFAOYSA-N 318.336 2.324 0 1 DEAF C[C@@]12CC[C@@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]43C)[C@@H]1CC[C@@H]2C(N)=O 26384827 BLXUFWFNFRBFNQ-JHOIBBIZSA-N 316.445 2.385 0 1 DEAF O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)N1CCC1=O 28524564 HUADVIIJQLJCII-QGZVFWFLSA-N 308.381 2.146 0 1 DEAF Cc1nccc(NCCNc2cc(-c3ccccc3)nc(N)n2)n1 96906125 IMEYTJCLPUYHSL-UHFFFAOYSA-N 321.388 2.348 0 1 DEAF CCC[C@@H](C)Nc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C 299885088 UXXQOXORTHPGTR-TZMCWYRMSA-N 305.426 2.100 0 1 DEAF COC(=O)c1ccnc2[nH]c([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)nc12 586888056 WBUJKTCLAALSIK-VWYCJHECSA-N 311.341 2.383 0 1 DEAF NC(=O)c1cccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c12 586906732 PCHVPOJBFFTKNO-JYRVWZFOSA-N 305.293 2.330 0 1 DEAF CN(C)C(=O)c1ccc2[nH]c(-c3ccc(N(C)C)cn3)nc2c1 587195256 SLJRPLCEPWGUTC-UHFFFAOYSA-N 309.373 2.393 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cnc4[nH]cncc1-4)[C@@H](C2)C3=O 587438852 IJEAEYAFXQLOAF-QFYYESIMSA-N 307.309 2.407 0 1 DEAF CN(C)C(=O)c1ccc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c2c1 586907710 ISDYFXOYMCXIOM-JTQLQIEISA-N 301.346 2.074 0 1 DEAF NS(=O)(=O)c1cccc2nc(-c3ccc(F)c(F)c3)[nH]c12 587144861 DVCXBSWQKJRERA-UHFFFAOYSA-N 309.297 2.156 0 1 DEAF CCCN1Cc2c(C(=O)OCC)ncn2-c2ccccc2C1=O 13861402 LDVYLUFHLKDECU-UHFFFAOYSA-N 313.357 2.415 0 1 DEAF CO[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@@H](O)C(=O)N1C 15053523 HGOXSQCBJLZRJO-YWTNHNAXSA-N 311.381 2.359 0 1 DEAF endogenous,in-man N=c1[nH]c(=N)c2[nH]c(=Nc3cccc4ccccc34)ccc2[nH]1 1857550762 FHBOOUWZNSGYJQ-UHFFFAOYSA-N 302.341 2.169 0 1 DEAF O=C(NCc1ccccc1F)[C@H]1CCCN(c2cnccn2)C1 6746782 NIISQWSECSBQDO-AWEZNQCLSA-N 314.364 2.149 0 3 DEAF CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1NC[C@H]1CCCO1 21535135 OKIIEGPHBPEOHH-CYBMUJFWSA-N 324.377 2.067 0 1 DEAF CC(C)CNC(=O)[C@@]1(C)CCCCCN1C(=O)c1csnn1 61927048 WEBNFKXUCZFHRN-OAHLLOKOSA-N 324.450 2.085 0 3 DEAF NC(=O)c1cc(-c2nc(N)ncc2Cl)[nH]c1-c1ccccc1 64513371 HRFOXRNNKCHYHD-UHFFFAOYSA-N 313.748 2.473 0 1 DEAF CCOC(=O)c1cnn2c1nnc1ccc(OC(F)F)cc12 64453755 AOKAZPTZPLDVGD-UHFFFAOYSA-N 308.244 2.056 0 1 DEAF O=C(O)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O 36384299 PGMBFZGCDRBYSZ-UHFFFAOYSA-N 322.725 2.415 0 3 DEAF COc1cc([C@H]2Oc3c(O)cc(C=O)cc3[C@@H]2CO)ccc1O 15216003 ZOWGLPBEORHEPX-BLLLJJGKSA-N 316.309 2.129 0 1 DEAF biogenic O=C([C@@H]1C[C@H](NCc2ccccc2)CN1)N1Cc2ccccc2C1 40423203 BCZDZAZLTVKVSQ-OALUTQOASA-N 321.424 2.049 0 1 DEAF COc1cc(OC)c2c(c1O)O[C@H](c1ccccc1)[C@@H](O)C2=O 238737841 JJZWXZHIIUVDTN-JKSUJKDBSA-N 316.309 2.087 0 1 DEAF c1ccc(OC[C@@]23COC[C@@H]2CN(Cc2ccoc2)C3)nc1 299842739 WOCLDCOAVBPMMI-DOTOQJQBSA-N 300.358 2.202 0 1 DEAF Oc1nc(O)c2cc3c(nc2n1)CC[C@@H](NCc1ccccc1)C3 587555277 PEGWCABSCFZRRV-CYBMUJFWSA-N 322.368 2.083 0 1 DEAF O=C1C[C@@]2(CC[C@@H](C(=O)O)NC2)Oc2c1ccc1c2CCCC1 587521605 CRNMZVFHWWWVJH-KBXCAEBGSA-N 315.369 2.106 0 1 DEAF CCCc1c(O)ccc2c1O[C@@]1(CCCS(=O)(=O)C1)CC2=O 587491235 KXUFFLORDMHMIU-INIZCTEOSA-N 324.398 2.257 0 1 DEAF Cc1ccc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2n1 586952034 AUBHAOTZGPQBQP-UHFFFAOYSA-N 322.434 2.264 0 1 DEAF COC(=O)c1ccnc2[nH]c(-c3cc(C=O)ccc3OC)nc12 587788055 URBKHMVKCCOGJV-UHFFFAOYSA-N 311.297 2.233 0 1 DEAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cnnc(O)c2[nH]1 586917330 SJKGJDVIDKWJQG-APPDUMDISA-N 324.340 2.275 0 1 DEAF CCOC(=O)c1c(-c2cncn2C)[nH]c2c(C(=O)O)cccc12 587638161 MQIZGUKQVLTHBL-UHFFFAOYSA-N 313.313 2.443 0 1 DEAF CN(C)C(=O)Cc1nc2cc(Br)cc(F)c2[nH]1 587197236 MQWJNBMJEHTOMV-UHFFFAOYSA-N 300.131 2.095 0 1 DEAF Cc1cc2c(cc1O)[C@](C)(CCCCCCN)N[C@H](C(=O)O)C2 963471365 NWTLLGHIZKAQEX-YJBOKZPZSA-N 320.433 2.424 0 1 DEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1c1cc(Cl)ccn1)[C@@H]1C[C@H]31 13138747 IECYGRFBGDRNKP-OMVNPZBFSA-N 300.745 2.293 0 1 DEAF O=C(NCC1CC1)[C@]1(C(F)(F)F)C[C@H](CCCO)CCCO1 13829167 MWTAYIKQBXVCSN-RISCZKNCSA-N 323.355 2.403 0 3 DEAF C[C@@H]1CC[C@H](C(=O)O)N[C@@H]1c1cccc(N2CCOCC2)c1 7992014 DHTWOSUFEXXKBS-WQVCFCJDSA-N 304.390 2.037 0 1 DEAF COCCNC(=O)c1cccc(-n2c(C)nc3cccnc32)c1 8592465 BQLXXDSXWHAMQA-UHFFFAOYSA-N 310.357 2.105 0 1 DEAF Cc1ccc2nc3c(O)n(CC(=O)N4CCCC4)ncc-3c2c1 103536636 UXMOUCLVTHBUOO-UHFFFAOYSA-N 310.357 2.173 0 1 DEAF Nc1cc(C(=O)N(Cc2ccc(O)cc2F)CC2CCC2)[nH]n1 103232651 SITWHZJEIPKUAS-UHFFFAOYSA-N 318.352 2.279 0 1 DEAF COC(=O)[C@H]1[C@@H](C(=O)NCCCc2ccccc2)[C@H]2C=C[C@H]1C2 102807223 JPZIIDWLXKLHRX-LUKYLMHMSA-N 313.397 2.347 0 1 DEAF CN1CCC=C(c2nsnc2OCCCCn2ccnc2)C1 29132769 WSAIXODWUJAFGY-UHFFFAOYSA-N 319.434 2.313 0 1 DEAF Cc1ccc(-c2c(O)c(=O)/c2=N\CCN2CCCC[C@@H]2C)cc1 20509290 PFHYXPJNFVBQFK-UXPDKRSESA-N 312.413 2.379 0 1 DEAF CN(C)[C]1C=CC(c2noc([C@@H]3CCCN3CC3CC3)n2)=CN1 2356814477 ZVAQCFIXQAJHKA-AWEZNQCLSA-N 314.413 2.168 0 1 DEAF NCC1CN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1 73170187 KFAJEIPLLSYRCC-UHFFFAOYSA-N 303.753 2.007 0 1 DEAF CC[C@@H](C)c1nc2nc(N(CCO)C(C)C)ccc2[nH]c1=O 82231428 PTHZXCYSWPIJKJ-LLVKDONJSA-N 304.394 2.039 0 1 DEAF CCN(C)C(=O)c1cnc(N2CCCC2)nc1-c1ccco1 82143081 PHZDAUWXHFZVFF-UHFFFAOYSA-N 300.362 2.429 0 1 DEAF CC(C)Cc1nc2nc(N3C[C@@H](C)O[C@H](C)C3)ccc2[nH]c1=O 82231564 UAAPMYAAXSSCPB-VXGBXAGGSA-N 316.405 2.130 0 1 DEAF CC[C@H](C)NC(=O)c1nc(-c2cccc(C(C)=O)c2)cnc1N 473106870 YNSSTNPGTJCCKB-JTQLQIEISA-N 312.373 2.457 0 1 DEAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(Cl)cc2[nH]1 587204351 QOFTVZYBVIPMII-LBPRGKRZSA-N 322.796 2.295 0 1 DEAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(F)c(Br)c2[nH]1 587235362 NYZDHDSZGRIRPM-WDSKDSINSA-N 312.142 2.314 0 1 DEAF Oc1nc(O)c2cc3c(nc2n1)C[C@H]3COCc1ccccc1 587559692 LGQYYBKJXAFKLQ-NSHDSACASA-N 309.325 2.293 0 1 DEAF CN(C(=O)C12C3C4C1C1C2C3C41[C@H](O)C(C)(C)C)C(C)(C)C 5714639 DAACFRDEXNIXCF-FWDLZMJGSA-N 303.446 2.388 0 1 DEAF CC(=O)OC[C@@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1 13805659 OAGXWRWIVPHMIF-ZZZKQGFOSA-N 312.406 2.472 0 1 DEAF OC1(c2ccccc2)CCN(CCCCn2cncn2)CC1 19939784 JFHHUMHVYLZACW-UHFFFAOYSA-N 300.406 2.042 0 1 DEAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 2356300143 BDNLNXWPQPJIRK-QLFBSQMISA-N 308.447 2.085 0 1 DEAF C=C=CCOc1ccc(/C=C/C(=O)NC2(C(=O)OC)CC2)cc1 28705327 DHDYMRNCNSGHSY-JXMROGBWSA-N 313.353 2.242 0 1 DEAF CC(=O)OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 2356713461 JKUBJCFTYIHGOF-NSHDSACASA-N 304.298 2.144 0 1 DEAF Cc1noc2c1[C@H](c1ccc3c(c1)OCO3)SCC(=O)N2 73240873 UMKMXHKDEPWDEX-ZDUSSCGKSA-N 304.327 2.486 0 1 DEAF O[C@@]12CCN3CCC[C@@]45C=CN(c6ccccc61)[C@@]2(OCC4)[C@@H]35 14721617 IXNNCXADLCLBCJ-ZSYWTGECSA-N 310.397 2.193 0 1 DEAF biogenic CC(C)[C@H](CO)NC(=O)c1cc(OCC2CC2)c(Cl)cn1 149215183 KYSYCXLYUKDORD-ZDUSSCGKSA-N 312.797 2.271 0 1 DEAF COc1ccnc(CC(=O)c2cc(Oc3cncnc3)ccn2)c1 96178191 HAVQHSPHQFMNNJ-UHFFFAOYSA-N 322.324 2.493 0 1 DEAF COC(=O)c1ccc2nc(CCOCC3CC3)[nH]c2c1OC 587782968 BNPPRFJLDQPXKW-UHFFFAOYSA-N 304.346 2.327 0 1 DEAF CS(=O)(=O)Nc1ccc(-c2nc3ncc(F)cc3[nH]2)cc1 586950233 DGADANCSBLGSFZ-UHFFFAOYSA-N 306.322 2.136 0 1 DEAF CN1CCN(c2ccc3nc(-c4cccc(CO)c4)[nH]c3c2)CC1 586895516 KWMULWQWHGVLLD-UHFFFAOYSA-N 322.412 2.474 0 1 DEAF Oc1nc(NCc2ccccc2)c2nc(C3=COCC3)nc-2[nH]1 586913026 KHGUDYWWEKLMQZ-UHFFFAOYSA-N 309.329 2.383 0 1 DEAF Nc1ccc(Cc2nc3c(Br)ccnc3[nH]2)cn1 587253777 PMUMENSMOPAECE-UHFFFAOYSA-N 304.151 2.288 0 1 DEAF CCN1C[C@@H]2CN(C)C[C@H](C1)[C@H]2OC(=O)c1ccc(Cl)cc1 142318638 PMCPYLGCPSNSLS-MIFYACCESA-N 322.836 2.379 0 1 DEAF FC(F)(F)CN1CCC(c2nnn3cnc4[nH]ccc4c23)CC1 1772587048 HLUQHCDLQJWZIS-UHFFFAOYSA-N 324.310 2.347 0 1 DEAF NC(=O)c1cc(O)c(C(=O)N2CCC3(CCC3)C2)c(Cl)c1 1857600488 CGAFPFXUSXQIML-UHFFFAOYSA-N 308.765 2.161 0 1 DEAF Fc1cnccc1CNC[C@@H]1COCc2nc3ccccc3n21 2356300820 YHJRESJTABRTKA-CYBMUJFWSA-N 312.348 2.432 0 1 DEAF Cc1nc(CN)cc(N2CCC(c3nc(C(C)C)no3)CC2)n1 39460836 JZIYRKRJZAPETE-UHFFFAOYSA-N 316.409 2.134 0 1 DEAF CCN1CCN(C(=O)c2noc3c2CCc2sccc2-3)CC1 71928154 OMUNTJOICDLSFR-UHFFFAOYSA-N 317.414 2.279 0 1 DEAF O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2S(=O)(=O)[C@@H]2[C@H]3C=C[C@H](CC3)[C@H]12 195445997 ZBFAHGPVNZFJMD-QCNLXPGASA-N 304.411 2.146 0 1 DEAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(Cl)cc(Cl)c2[nH]1 587970978 PUBIOJWIVCHSKY-RNLVFQAGSA-N 315.112 2.369 0 1 DEAF CC(C)(C)c1cccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12 587970545 JZMHDQVHKZGKOF-JGPRNRPPSA-N 302.330 2.359 0 1 DEAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1ccn(C)c(=O)c1 963636148 PWUFXGMOBGGAOI-VOJFVSQTSA-N 314.385 2.026 0 1 DEAF COc1ccc(NC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1 169335039 QSUBLOSXEHSKHX-JMSVASOKSA-N 301.342 2.389 0 1 DEAF Cc1cccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)c1 53312498 QFEFZVFORPZKGX-UHFFFAOYSA-N 310.361 2.242 0 1 DEAF COc1cc2c(cc1OC)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 2356474050 ALPUHUMCWYKATQ-DLBZAZTESA-N 316.309 2.087 0 1 DEAF O[C@@]1(c2ccccc2)C[n+]2cccnc2N1Cc1ccccc1 72106418 QCAPSTPLTXBRJR-LJQANCHMSA-N 304.373 2.235 0 1 DEAF O=c1c(Cc2ccccc2)c(-c2ccccc2)[nH]n1C1=NCCN1 138886744 IEUSQMCWPYYRIS-UHFFFAOYSA-N 318.380 2.242 0 1 DEAF CCCN1CCCC[C@@H](NC(=O)COCc2ccccc2)C1=O 199261694 GRFQJEPDCUXOML-MRXNPFEDSA-N 318.417 2.111 0 3 DEAF COc1cccc([C@@]2(c3ccccc3)N=C(N)N3CCCN=C32)c1 45245768 XIYBKNUQOILLJU-LJQANCHMSA-N 320.396 2.371 0 1 DEAF CC1=C[C@]2(C)O[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]3[C@H]2N=C1 299811662 NULHMWKTFNYPIV-CKHSFURWSA-N 324.380 2.289 0 1 DEAF CC1(C)OC(=O)C(c2nc3ccc(C(C)(C)C)nc3[nH]2)=C1N 587255074 DIZIELGNHXEAMS-UHFFFAOYSA-N 300.362 2.261 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1nc(Cl)cnc1N)O2 587379649 KCIDLELCWYRCJA-HNNXBMFYSA-N 318.764 2.483 0 1 DEAF COc1cc(C)ccc1OCc1nc2c(O)nc(S)nc2[nH]1 587563931 CHSMSMAUDHGMIW-UHFFFAOYSA-N 318.358 2.243 0 1 DEAF COc1cc2c3c(c1)O[C@]1(CCC[C@H]1CC(=O)O)[C@@H](C2)C3=O 587453250 XSGFADOGSKZARN-ZMNCSTGQSA-N 302.326 2.456 0 1 DEAF Oc1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1F 13116627 QYNDVGREMZDINC-UHFFFAOYSA-N 313.214 2.133 0 1 DEAF Cc1c(Cl)c2nncn2c2sc(C(=O)NC3CC3)c(N)c12 1857547566 GJBTVOXIYOZSSI-UHFFFAOYSA-N 321.793 2.380 0 1 DEAF O=C(O)C1=C[C@H](CNc2ncc(C(F)(F)F)cc2Cl)ON1 2557500 OJZRPTDKDDWBKI-ZCFIWIBFSA-N 323.658 2.038 0 1 DEAF Cc1ccc(NC(=O)NS(=O)(=O)[C@H]2CCCCC2=O)c(C)c1 103215799 YMNHXFMQKVLTPX-AWEZNQCLSA-N 324.402 2.266 0 1 DEAF Nc1ccc([C@H]2NN=C(S)Cc3cc4c(cc32)OCO4)cc1 27523916 CYHFKTKHTSRTFW-MRXNPFEDSA-N 313.382 2.476 0 1 DEAF C[C@H](O)CCC[C@@H](O)[C@@H](O)CCCCCCCCC(=O)O 2356520130 ARXHRJOPXJCRMN-SOUVJXGZSA-N 304.427 2.465 0 1 DEAF Cc1c[nH]c(Cc2ccc(OC[C@H](O)CNC(C)(C)C)cc2)n1 26019392 KRZSDWVNTFHEKG-OAHLLOKOSA-N 317.433 2.437 0 1 DEAF COc1cc(CCC(=O)C[C@H](O)C[C@H](C)CCCO)ccc1O 85597522 GVBOTRUFBAZAIZ-CZUORRHYSA-N 324.417 2.452 0 1 DEAF biogenic,in-vitro CCCN1C[C@@H]2C(=O)CC[C@H]1CN2Cc1ccc(OC)cc1 40379652 VXAKKTBGYHRHTJ-DOTOQJQBSA-N 302.418 2.323 0 1 DEAF COc1cc(N2C[C@H]3CCC[C@@H](CN4CCCC4)[C@H]3C2)ncn1 96081883 YNLPIRCFYXNOEB-ARFHVFGLSA-N 316.449 2.434 0 1 DEAF CC1=C[C@]2(C)O[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@@H]3[C@@H]2N=C1 299811664 NULHMWKTFNYPIV-RWBKLUSOSA-N 324.380 2.289 0 1 DEAF COc1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)c(Cl)n1 587084021 RGVKTMLXYAPZDD-UHFFFAOYSA-N 302.721 2.386 0 1 DEAF COc1ccc([C@@]2(C)NCCc3c(C(=O)O)cccc32)c(N)c1 963136613 ZSGBFICFOCNUHU-SFHVURJKSA-N 312.369 2.385 0 1 DEAF CN1CCN(c2ncc(-c3cc4ccccc4c(O)n3)cn2)CC1 1772606168 QEWIDRAMSRSGSN-UHFFFAOYSA-N 321.384 2.149 0 1 DEAF CN(C(=O)Nc1ccc(C(F)(F)F)nc1)[C@@H]1CCN(C#N)C1 1857563588 YPLVMGYIAMUYAZ-SNVBAGLBSA-N 313.283 2.119 0 1 DEAF CCOc1ccc(Nc2ccc(N3C[C@@H]4C[C@H](C3)N4)nn2)cc1 1857746092 MEQYHRPZABUWKM-OKILXGFUSA-N 311.389 2.169 0 1 DEAF CC(=O)NCc1ccc(CN2CCN(c3ccncc3)CC2)cc1 28000953 PJUGHUUUAIHIOR-UHFFFAOYSA-N 324.428 2.040 0 1 DEAF C[C@@H]1C(=O)[C@@]23C[C@@]14C=CC[C@@H]1NC[C@]2(c2ccccc2NC3=O)[C@@H]14 2356497589 SEQOKLZEILJFPO-NOWBKOQGSA-N 320.392 2.020 0 1 DEAF COc1ccc2c(c1)CN(C(=O)C1CC1)CC[C@@H]1COC(=O)N21 2356680957 ZPGVWFUHVQKXMT-CYBMUJFWSA-N 316.357 2.163 0 1 DEAF Cc1nn(C)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12 36242956 OGJPWJTVAFMNRC-UHFFFAOYSA-N 305.341 2.260 0 1 DEAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)c(O)c1 14644175 FIIRWIFMLHSBSP-UHFFFAOYSA-N 316.265 2.291 0 1 DEAF biogenic Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1nc2ccccc2[nH]1 49089844 WIPKNMOWOQFSMS-UHFFFAOYSA-N 312.358 2.169 0 1 DEAF O=c1sn(-c2ccccc2)c(=O)n1Cc1ccc(F)cc1 84705747 VDFKKKDWEPXCEL-UHFFFAOYSA-N 302.330 2.248 0 1 DEAF CCOC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1Cl)C2=O 49113371 REXFYNNRAIZPRK-UHFFFAOYSA-N 319.704 2.040 0 1 DEAF CNS(=O)(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)n(C)c1 586946736 FHQIMZICQMFSTH-UHFFFAOYSA-N 318.402 2.093 0 1 DEAF COc1ncccc1C(=O)n1ncc2ccc(Cl)cc2c1=O 587652357 PWVPEOSTIWEHKP-UHFFFAOYSA-N 315.716 2.142 0 1 DEAF O=C1COc2cc3[nH]c(-c4cc(CO)ccc4F)nc3cc2N1 587140509 LZGAVKVMVLXTBG-UHFFFAOYSA-N 313.288 2.192 0 1 DEAF O=C(O)CS/C=C1/NC(=O)c2c(sc3c2CCCC3)N1 958059169 XNBOVGOQRSIRMQ-UITAMQMPSA-N 310.400 2.399 0 1 DEAF COC(=O)[C@H]1CSCC[C@]12NCCc1cc(C)c(F)cc12 962378647 UCWDRIUURMCTHX-CZUORRHYSA-N 309.406 2.401 0 1 DEAF Cc1nccc2cc(NC(=O)NCC(=O)N3CCCC3)ccc12 1772642499 ZDTSEUPBUYIVGV-UHFFFAOYSA-N 312.373 2.287 0 1 DEAF COC(=O)c1ccc(Cc2n[nH]c(=O)c3c2CCCC3)s1 167318559 GAPCKRHXSJIZHF-UHFFFAOYSA-N 304.371 2.088 0 1 DEAF O=S(=O)(NC[C@@H](O)/C=C/c1ccccc1)c1ccccc1 1857638721 XNYJPEHDAMFNSO-RUMSDORHSA-N 303.383 2.039 0 1 DEAF BrC1=CN2NC(c3cc4ccccc4[nH]3)=N[C@H]2N=C1 1857749168 ZSZMWZYFJNKFPQ-CYBMUJFWSA-N 316.162 2.339 0 1 DEAF C[C@H](CN(C)C)NC(=O)[C@]1(C)CON=C1c1cccc(Cl)c1 772038 VQWZZIWGJQGPLW-BDJLRTHQSA-N 323.824 2.147 0 1 DEAF O=C(NCc1cccs1)[C@@H]1CCCN(c2ncccn2)C1 1342097 SSEXVMPWWXHULR-GFCCVEGCSA-N 302.403 2.071 0 3 DEAF CCc1[nH]c(=O)c(CCC(=O)OC)c2cc(OC)c(OC)cc12 28767913 ZPRNZCRDQZSTEW-UHFFFAOYSA-N 319.357 2.213 0 1 DEAF COc1cc2c(cc1OC)[C@]13C[C@H](O)CCC1=CCN3CC2 2356293673 JLDPNTRSEOSACQ-KDOFPFPSSA-N 301.386 2.242 0 1 DEAF CC(=O)CCC1=C[C@H](OC(C)=O)[C@@H]2[C@H](C[C@H]1C)OC(=O)[C@H]2C 2356691248 CGXAJDKDJKEEOJ-HHEPJYPRSA-N 308.374 2.431 0 1 DEAF COCCOCCOc1oc(=O)c2cc(N)ccc2c1Cl 27629166 PKZGJAPMXLIJKQ-UHFFFAOYSA-N 313.737 2.070 0 1 DEAF COc1c2c([n+](C)c3c4c(ccc13)OCO4)O[C@H](C(C)C)C2 85948114 RDSPTANLXDWDPZ-ZDUSSCGKSA-N 302.350 2.361 0 1 DEAF COC(=O)c1ccc2c(c1)[N+]([O-])=C(c1ccc(OC)cc1)C2=O 45254611 SQSJKHZEXNCNEH-UHFFFAOYSA-N 311.293 2.309 0 1 DEAF C/C=C1\C[C@H]2[C@H](OCC)Nc3cc(O)c(OC)cc3C(=O)N2C1 238780503 AMIWECFVSMGDJK-GVLHPONQSA-N 318.373 2.350 0 1 DEAF CC[C@H](C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12 95576903 LVFMVYMRLFXZPP-VIFPVBQESA-N 311.349 2.481 0 1 DEAF CS(=O)(=O)c1ccc(N2CCN=C2c2cccc(F)c2)cc1 299833733 WDDONVAZMNIULD-UHFFFAOYSA-N 318.373 2.496 0 1 DEAF Nc1ccc(F)c(Cc2nc3c(S)nc(S)nc3[nH]2)c1 587142292 RWFXVSKFQVTIDC-UHFFFAOYSA-N 307.379 2.242 0 1 DEAF Nc1nc(O)c2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2n1 587087041 GZCRSCIZIUMHBT-UHFFFAOYSA-N 300.709 2.442 0 1 DEAF Oc1nc(O)c2ccc(-c3ncccc3Br)nc2n1 587366296 MJIQLQNLEAQXBP-UHFFFAOYSA-N 319.118 2.261 0 1 DEAF N[C@@H](Cc1nc2c(O)ncnc2[nH]1)c1cccc2ccccc12 587258823 UDSGIVJYQITQNM-ZDUSSCGKSA-N 305.341 2.454 0 1 DEAF CS(=O)(=O)Nc1ccccc1Cc1nc2cccc(O)c2[nH]1 586948864 MEZSYJVSKQJTOI-UHFFFAOYSA-N 317.370 2.231 0 1 DEAF N[C@H](C(=O)O)c1cc(CP(=O)(O)O)cc(-c2ccccc2)c1 13650399 OSDRPSFMZUEBEL-AWEZNQCLSA-N 321.269 2.116 0 1 DEAF O=[N+]([O-])/C=C1\NC[C@@H]2CCC[C@H]2N1Cc1ccc(Cl)nc1 169318937 VICQWKBCNVNRCF-UYLKYBOVSA-N 308.769 2.385 0 1 DEAF Cc1cccc(-c2[nH]c(C(=O)O)nc2-c2ccc3ncnn3c2)n1 169335945 IHXWENLALOPFEU-UHFFFAOYSA-N 320.312 2.188 0 1 DEAF Cc1nc2c(N3CCNCC3)nccc2n1Cc1ccccc1 1857758670 FWFJKOHZBSFZKV-UHFFFAOYSA-N 307.401 2.198 0 1 DEAF CN1CCc2cc(-c3nc4c(C(N)=O)cccc4[nH]3)sc2C1 1857767275 QYFRQINXIBOIOI-UHFFFAOYSA-N 312.398 2.378 0 1 DEAF CCCCNS(=O)(=O)N[C@@H]1[C@H]2CC[C@@H]1Cc1ccccc1C2 101048004 FQMOEBFAEDXOSC-FVQHAEBGSA-N 322.474 2.404 0 1 DEAF CCCc1nnc([S@](=O)Cc2ncc(C)c(OC)c2C)o1 26580254 UADCUNZHSDLCRW-NRFANRHFSA-N 309.391 2.350 0 1 DEAF CCN1c2ncccc2C(=O)N(C)c2cc(Cl)c(N)nc21 26294676 YGMLAMYARKBNAY-UHFFFAOYSA-N 303.753 2.460 0 1 DEAF CO[C@@H]1C=C2O[C@@H]3c4ccc(O)cc4OC[C@@H]3C2=C[C@H]1OC 2356468060 PHAZBDHYCAMGFB-BASLNEPJSA-N 302.326 2.326 0 1 DEAF C[C@]12c3cc4c(cc3C(=O)c3occ(c31)[C@H](O)C[C@H]2O)CCC4=O 2356479021 AOWXLLBNNMMZIH-SPYBWZPUSA-N 324.332 2.057 0 1 DEAF O=c1[nH]c2nonc2nc1Nc1cc(C(F)(F)F)ccc1F 1911575237 FQGKQVFPTMFBSZ-UHFFFAOYSA-N 315.186 2.208 0 1 DEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)O)co1 82072821 HMHAVBXLYIHQMT-ZDUSSCGKSA-N 300.314 2.339 0 1 DEAF CNC[C@@H]1CCCc2cc(S(=O)(=O)c3cc[nH]c3)ccc21 49035392 FATVWPGDOJVMQE-ZDUSSCGKSA-N 304.415 2.487 0 1 DEAF Oc1nnc(-c2nn(Cc3ccccc3F)c3ncccc23)o1 43175767 MILZIDICASGWSF-UHFFFAOYSA-N 311.276 2.374 0 1 DEAF CN(CCCN1C(=O)c2ccncc2C1=O)Cc1ccccc1 49111457 VWKCKVODXMWLIC-UHFFFAOYSA-N 309.369 2.200 0 1 DEAF CC(=O)N1N=C(c2cccs2)O[C@@H]1C(=O)Nc1ccccc1 299852483 SQMAXSCALIZUNE-OAHLLOKOSA-N 315.354 2.253 0 1 DEAF O=C(NCc1ccco1)[C@H]1CC[C@H]2[C@@H](CCN2C2CCC2)O1 299842105 DDTXNYFCAHAVBT-ARFHVFGLSA-N 304.390 2.070 0 1 DEAF OC[C@@H](O)[C@H](O)c1nc2ccc(Sc3ccccc3)cc2[nH]1 586892730 VQGSBHUZRSPXGQ-CABCVRRESA-N 316.382 2.101 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cccc(O)c2[nH]1 587230975 KVKAAEBZDLGPGH-NEPJUHHUSA-N 317.389 2.305 0 1 DEAF CC[C@]1(c2nccn2C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963014885 AVAVMJQFTNLGQT-SGTLLEGYSA-N 310.401 2.127 0 1 DEAF COc1cccc(CNC(=O)c2cccc(C(=O)O)c2OC)c1 205646647 PVOCPQIHCKMDIM-UHFFFAOYSA-N 315.325 2.332 0 1 DEAF Brc1ccc(-n2nnnc2-c2cccnc2)cc1 101087089 FVWKREBUFFDLTA-UHFFFAOYSA-N 302.135 2.487 0 1 DEAF O=C1c2ccccc2[C@@]2(O)c3cc4ccccc4cc3O[C@]12O 1625522 SXPWFHCPILFFNY-RTBURBONSA-N 304.301 2.353 0 1 DEAF COC(=O)[C@@H]1C2=CC(=O)O[C@]2(OC)C[C@]2(C)[C@@H](C)CC[C@]12C 2356501145 POMFIIVAPHNALP-OJULIGJTSA-N 308.374 2.448 0 1 DEAF C[C@]12CC(=O)[C@@]3(O)[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1C[C@@H](O)C2 2356553852 NDNYWDRLRPSNOT-JPHWQUANSA-N 320.429 2.253 0 1 DEAF Nc1c(CC(=O)O)cc(Cl)cc1C(=O)c1ccc(O)cc1 28771909 MNFMLKDTODVPEC-UHFFFAOYSA-N 305.717 2.486 0 1 DEAF COc1cccc(CNC(=O)[C@]2(C)CCCN2C(=O)C(C)C)c1 61904778 NCWNSQNPSHYQKM-SFHVURJKSA-N 318.417 2.349 0 3 DEAF CNC(=O)[C@@H]1CN(C(=O)c2ccccc2F)CC12CCCC2 75876683 OCFCCWFARGMPST-ZDUSSCGKSA-N 304.365 2.204 0 1 DEAF CON(C)C(=O)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1 142947117 RHOWMWOUFAJXKQ-UHFFFAOYSA-N 315.251 2.318 0 1 DEAF CS(=O)(=O)N1C[C@@]2(CCN(CC3CC3)C2)Cc2ccccc21 299852959 ZYZACVCUCPZDSD-KRWDZBQOSA-N 320.458 2.111 0 1 DEAF CCOc1n[nH]c(-c2nc3cccc(C(N)=O)c3[nH]2)c1Cl 587064574 CPMDUPRLSWDNOD-UHFFFAOYSA-N 305.725 2.104 0 1 DEAF O=C(NC1CCCCC1)[C@H]1CNC[C@@H](COc2cccnc2)C1 14742050 XMIAEPNPKCILSE-LSDHHAIUSA-N 317.433 2.135 0 1 DEAF CC1=CC[C@]23O[C@@]2(C)CC[C@H]2[C@H](CSCCO)C(=O)O[C@@H]2[C@@H]13 200460961 JJZGJOIVMYNCRV-MYDCDKHLSA-N 324.442 2.157 0 1 DEAF CN1CCC[C@H](NCc2cc3cc(Cl)ccc3nc2O)C1=O 1857587923 YUTRPBFYXQBJBX-AWEZNQCLSA-N 319.792 2.304 0 1 DEAF Cc1noc(C)c1-c1cc(O)cc(CN2CCN(C)CC2)c1 1857636811 CUZJXJANBMMSAE-UHFFFAOYSA-N 301.390 2.411 0 1 DEAF C[C@H](NC(=O)NCc1nc2ccccc2c(=O)[nH]1)c1ccccc1 103256201 JYPSNCKZVCAOGP-LBPRGKRZSA-N 322.368 2.484 0 1 DEAF COc1ccc(-c2[nH]nc3c2C(=O)c2cc(C(N)=O)ccc2-3)cc1 27561844 REWDRELYVSPBCL-UHFFFAOYSA-N 319.320 2.396 0 1 DEAF O=c1[nH]c2c(Cl)cccc2c(=O)n1CCCCn1ccnc1 26377579 CPINZATWXVZPOH-UHFFFAOYSA-N 318.764 2.020 0 1 DEAF N=C(N)Nc1ccc(Oc2ccc(NC3=NCCN3)cc2)cc1 49110562 NUYDXYIRUMAQGO-UHFFFAOYSA-N 310.361 2.155 0 1 DEAF O=C1C[S@](=O)[C@]23c4cc5ccccc5n4CC[C@H]2CCCN13 195775576 JRJNKCMPFWGBFE-BUTRMIIQSA-N 314.410 2.199 0 1 DEAF CO[C@@H]1OC[C@]2(O)[C@H](OC(C)=O)[C@@H]3CC(C)(C)C[C@@H]3[C@]3(C)C[C@@]132 257562931 VFJHHENNFQFTOV-PYHWDSJMSA-N 324.417 2.114 0 1 DEAF endogenous,in-man O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1cccnc1 299851473 GTHIJCJLWWAGRN-UHFFFAOYSA-N 302.311 2.027 0 1 DEAF Nc1cc(C(=O)O)cc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1 587249563 ODWFTRMDDFDUBU-ZDUSSCGKSA-N 311.301 2.234 0 1 DEAF Nc1ncnc2[nH]c(CCCC(=O)c3ccc(Cl)cn3)nc12 587081621 RQLKAFDTQVUTGO-UHFFFAOYSA-N 316.752 2.189 0 1 DEAF Clc1nccnc1N1CCC(c2nc3cnncc3[nH]2)CC1 587084885 JJHAHFWXYKBMCY-UHFFFAOYSA-N 315.768 2.180 0 1 DEAF COc1cc2c(cc1OC)[C@@H](c1ccc(O)nn1)N(C)[C@@H](C)C2 962577275 YAKGQLGYETWWCQ-BTDLBPIBSA-N 315.373 2.165 0 1 DEAF CC[C@]1(c2cnccn2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963036494 SYQMZUZLKOOGJQ-XIKOKIGWSA-N 308.385 2.184 0 1 DEAF CC(C)(NC(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(=O)O 1857574510 RQUNBOGHRWYTRS-UHFFFAOYSA-N 307.243 2.366 0 1 DEAF O=C(NCCCO)Nc1ccc2ncc(-c3ccccc3)nc2n1 150022060 KDBTVTHVLHESLV-UHFFFAOYSA-N 323.356 2.196 0 1 DEAF CCCNC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(F)cc32)N1 1535694 VFMHIIPYCCEQMI-MRXNPFEDSA-N 305.353 2.068 0 1 DEAF CCN[C@@H](C)CN1CCc2c(c(=O)oc3cc(C)ccc23)C1 27736500 JTRQVUSPIXFJBC-ZDUSSCGKSA-N 300.402 2.458 0 1 DEAF Nc1cccc(OCCCN2CCN(c3ccccn3)CC2)c1 29392443 ZGQZSJUDMDECKD-UHFFFAOYSA-N 312.417 2.255 0 1 DEAF CCCCOc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26576029 RARCUDZFKOJEOC-HNNXBMFYSA-N 306.362 2.327 0 1 DEAF COC(=O)[C@@H]1[C@@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1cccc(OC)n1 36271069 LIFSDZGKXFGCCE-INAWWXTESA-N 314.385 2.129 0 1 DEAF COc1cc2c(c(O)c1OC)C(=O)C[C@@](O)(c1ccccc1)O2 14728113 GDGDGXJBOLVFBL-KRWDZBQOSA-N 316.309 2.220 0 1 DEAF biogenic O=c1c2sccc2ncn1Cc1n[nH]c(-c2ccccc2)n1 32577751 QWYFRWWKUDUJET-UHFFFAOYSA-N 309.354 2.291 0 1 DEAF COc1cc(CCC(=O)N2CCCCC2=O)cc(OC)c1OC 84153958 OTBKATNIYSZVJP-UHFFFAOYSA-N 321.373 2.184 0 1 DEAF biogenic,in-vitro COC(=O)[C@H](C)Nc1cc(-c2cc(F)ccc2OC)ncn1 82161867 DAKPFCJSVXOHKW-VIFPVBQESA-N 305.309 2.265 0 1 DEAF CC1=C2C(=C3[C@H](O)CC[C@H](C)[C@@]3(C)[C@H]2OC(=O)C(C)C)OC1=O 238750473 UHJXSDSJFWKWKI-FYQTXINESA-N 320.385 2.492 0 1 DEAF CN(c1cc(F)c(F)c(F)c1)c1cnc2nc(N)nc(N)c2c1 95921390 RYXUPKGYPPPMSC-UHFFFAOYSA-N 320.278 2.374 0 1 DEAF in-vitro COCCN1CCC(Nc2nccc3cc(C)c(O)nc23)CC1 473135864 UQKHCDGIPTXXED-UHFFFAOYSA-N 316.405 2.167 0 1 DEAF COc1c(F)cc(F)cc1Cc1cnc2nc(O)nc(O)c2c1 587368283 MNHDWQQCHAKNIE-UHFFFAOYSA-N 319.267 2.314 0 1 DEAF COC(=O)C[C@H](C)Cc1nc2cc(Br)cnc2[nH]1 587783337 OUDOFKVMEIASGY-SSDOTTSWSA-N 312.167 2.462 0 1 DEAF CCCc1c(O)ccc2c1O[C@](C(C)=O)(C(=O)OCC)CC2=O 587484734 UUAHYDZSJCUJOL-QGZVFWFLSA-N 320.341 2.201 0 1 DEAF Cc1ccnc2c1CCN[C@@]21CN(C(=O)OC(C)(C)C)C[C@H]1F 963068115 JVRKBCRFTVRIMS-CXAGYDPISA-N 321.396 2.320 0 1 DEAF COc1ccc2cc(Cn3ccc(=O)c(O)c3C)c(=O)oc2c1 1857568998 MMTHOBSLUHHGCX-UHFFFAOYSA-N 313.309 2.026 0 1 DEAF COc1cc(OC)c(-c2cn3ccc(=N)[nH]c3n2)cc1Cl 1857601752 SKKUMTITHAQXRS-UHFFFAOYSA-N 304.737 2.479 0 1 DEAF CCCNC(=O)[C@]1(C)CCN(C(=O)c2ccccc2OC)C1 61902947 QBZUDDBVXGSIPD-QGZVFWFLSA-N 304.390 2.074 0 3 DEAF CSc1ncnc2c1ncn2CCCNCc1ccccn1 61922493 LBLZWFMVLAQAGQ-UHFFFAOYSA-N 314.418 2.123 0 3 DEAF C[C@@H](O)C1=CN2[C@H]3C[C@@H]1[C@H](CO)[C@@H]2Cc1c3n(C)c2ccccc12 238744520 LWSDVTSJDOUAFK-UCIANULWSA-N 324.424 2.353 0 1 DEAF O=C1C[C@@]2(CCS(=O)(=O)C2)Oc2c1ccc1c2CCCC1 587533186 UXFLKKSJUTWJQY-MRXNPFEDSA-N 306.383 2.088 0 1 DEAF COC(=O)C(=O)c1c(-c2ccnn2C)[nH]c2cc(F)ccc12 587635560 KLYWGUMMFQVXIS-UHFFFAOYSA-N 301.277 2.063 0 1 DEAF COC(=O)c1[nH]c2c(C(=O)O)cccc2c1C(=O)c1cccnc1 587638654 HQUDVLVJHSNGLF-UHFFFAOYSA-N 324.292 2.279 0 1 DEAF Nc1nccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12 587091377 JUGNJRCPKPZLND-UHFFFAOYSA-N 309.251 2.543 0 1 DEAF NC(=O)Nc1ccc(-c2nc3cc([C@H](N)N=O)ccc3[nH]2)cc1 587243549 NZTRYCYUBOCHBO-CYBMUJFWSA-N 310.317 2.444 0 1 DEAF CC(C)(SCC(=O)O)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586959942 TZTCPTDNAOPXMX-UHFFFAOYSA-N 306.347 2.198 0 1 DEAF CC(C)C(=O)N1CCC2(CC1)NCCc1c(C(=O)O)cccc12 963135078 WNIOYAKLAXUDNN-UHFFFAOYSA-N 316.401 2.004 0 1 DEAF CC[C@@]1(c2c[nH]ccc2=N)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963037284 XVYJJASJHSEPRZ-HXPMCKFVSA-N 322.412 2.201 0 1 DEAF Cc1ccccc1Oc1ccc2c(c1)S(=O)(=O)NCN2C 1772607691 DGOOMXWGVRIBFP-UHFFFAOYSA-N 304.371 2.473 0 1 DEAF C[C@H]1CCC[C@H](C)N1C(=O)CNCc1ccc2c(c1)OCO2 12481750 YKFZDPMNAJGHBA-STQMWFEESA-N 304.390 2.294 0 3 DEAF CC(=O)N1C[C@H](F)[C@H](OCc2nc3cc(C)c(C)cc3[nH]2)C1 2356302186 OBNHSNCHFKEWLH-SWLSCSKDSA-N 305.353 2.265 0 1 DEAF C/C(=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1)[C@@H](O)[C@@H](C)O 27526959 WDSCDQQQRGGVPJ-AJTVHMNJSA-N 323.477 2.246 0 1 DEAF CCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@H](C)C(=O)O 28261872 HSWKRUJJVQSUAB-FZMZJTMJSA-N 319.357 2.008 0 1 DEAF CCCCCC=C[C@H](O)[C@@H](O)[C@@H](O)CCCCCC(=O)O 2356681803 GTJOQTFPQLBALB-OFQRWUPVSA-N 302.411 2.241 0 1 DEAF CCNC(=O)c1ccc2cc([C@]3(O)CCn4cncc43)ccc2c1 73160554 NVALCPKQWJAPMU-LJQANCHMSA-N 321.380 2.426 0 1 DEAF O=C1NCC[C@]12CN(Cc1ccncc1)C[C@@H]2c1ccccc1 299841822 SDCOGAMHOURQCS-IEBWSBKVSA-N 307.397 2.187 0 1 DEAF COC(=O)c1cccc2nc(C(C)(C)SCC(=O)O)[nH]c12 586960510 WUIDDSDULGWTCS-UHFFFAOYSA-N 308.359 2.402 0 1 DEAF O[C@@H](c1nc2cc(C(F)(F)F)cnc2[nH]1)C1CCOCC1 586913185 JEJFLGBALVZYDC-SNVBAGLBSA-N 301.268 2.437 0 1 DEAF COC(=O)c1ccc2[nH]c(/C=C/C=C\C(=O)O)nc2c1OC 587969512 ULNGDOLFMVLHFG-UZNMPDEFSA-N 302.286 2.012 0 1 DEAF CS(=O)(=O)c1cccc(-c2nc3nc(Cl)c[nH]c-3n2)c1 586926337 OBNGJDYSWCTZHT-UHFFFAOYSA-N 308.750 2.028 0 1 DEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCNC2 587595123 MYYLSFDXFTXOGT-YJBOKZPZSA-N 311.337 2.476 0 1 DEAF N#CN1CC[C@@H](NC(=O)N2CC(c3cccc(Cl)c3)C2)C1 1857548604 RUPJYXSXSNJTQC-CQSZACIVSA-N 304.781 2.004 0 1 DEAF O=C1COc2cc(Br)ccc2N1C[C@@H]1CCCO1 103202428 POCBOTLWWPIKGO-JTQLQIEISA-N 312.163 2.354 0 1 DEAF NCCCOCCCCOCCCNCc1cccs1 103290073 JEUPEYIKTLGYIF-UHFFFAOYSA-N 300.468 2.390 0 1 DEAF Cc1ccc2c(c1)[nH]c(=O)n2C(=O)OC1C[C@@H]2CC[C@H](C1)N2C 26253631 VRNQKPVHCINZQC-FUNVUKJBSA-N 315.373 2.248 0 1 DEAF Cc1ccc([C@@H]2CN(S(=O)(=O)c3ccccc3)C(=O)N2)cc1 26572576 DFNCVVOTDHRUGM-HNNXBMFYSA-N 316.382 2.450 0 1 DEAF NS(=O)(=O)c1ccc(-n2nccc2-c2ccc(F)cc2)cc1 28767935 YUOCGDSBLSSNGT-UHFFFAOYSA-N 317.345 2.326 0 1 DEAF O=C(O)c1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12 95920852 AMDMCXLZDLJCSY-UHFFFAOYSA-N 303.705 2.377 0 1 DEAF in-vitro Cc1c(C(=O)CN(C)c2ccccc2)[n+](=O)c2ccccc2n1O 653833401 LFTBZYOOWUSDIW-UHFFFAOYSA-N 324.360 2.421 0 1 DEAF Ic1cncc([C@H]2C[C@H]3CC[C@@H]2N3)c1 13609744 IVUVTGPUTWVVQB-MXWKQRLJSA-N 300.143 2.294 0 1 DEAF CCOC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12 13644263 ODFNNOPFLUGCJX-UHFFFAOYSA-N 313.401 2.472 0 1 DEAF CN(CCCC[C@@H](N)C(=O)N1CCCC1)Cc1ccccc1 1857749395 OYJVJRIXLVFPFI-QGZVFWFLSA-N 303.450 2.238 0 1 DEAF O=C(NC1CC1)[C@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1 4356336 VPIPSFQXICUSLW-NSHDSACASA-N 305.353 2.348 0 3 DEAF C[C@@]1(O)Cc2ccncc2C(=O)N1Cc1c[nH]c2ccccc12 2356283776 AZVGDIUATFDQQX-GOSISDBHSA-N 307.353 2.470 0 1 DEAF O=C(Nc1n[nH]c2ncc(Br)cc12)c1ccccn1 53243913 QFXRXBITWFIHMG-UHFFFAOYSA-N 318.134 2.368 0 1 DEAF COC(=O)c1c(COC(=O)NC(C)C)c2n(c1C)CSC2 26248833 BXDFKFQDMLCJRV-UHFFFAOYSA-N 312.391 2.422 0 1 DEAF O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2c(c1)OCO2 103526435 ZDINVWCJHPMIKS-UHFFFAOYSA-N 307.309 2.407 0 1 DEAF in-vitro COc1cc(OC)cc(-n2cc(-c3cc(O)cc(O)c3)nn2)c1 28567724 BTVIIQRPWZDYCF-UHFFFAOYSA-N 313.313 2.363 0 1 DEAF CN(C)[C]1C=CC(c2noc([C@H]3CCCN3C3CCC3)n2)=CN1 2356818518 OBHVSTKFIDEATL-CQSZACIVSA-N 314.413 2.310 0 1 DEAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1CCCCc1ccncc1 253673067 PCPOUHKDNCIEQO-UXJCHEOYSA-N 322.408 2.457 0 1 DEAF Cc1ccnc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1 299823907 BELGVHQQEKZTAT-UHFFFAOYSA-N 308.301 2.015 0 1 DEAF C[C@H](O)c1ncc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)s1 587022777 XXQQFLDZZJYLNQ-UPONEAKYSA-N 303.347 2.463 0 1 DEAF FC(F)(F)c1nn(Cc2nc3ncc[nH]c-3n2)c2c1CCCC2 587120276 VPJWVUXGSPNYMS-UHFFFAOYSA-N 322.294 2.447 0 1 DEAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cnnc(O)c2[nH]1 587233656 VLNDJZGYAIDSMV-IUCAKERBSA-N 319.365 2.219 0 1 DEAF CC[C@H](CO)Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1 13580884 ATCWGIMKCXRHFT-GFCCVEGCSA-N 319.409 2.495 0 1 DEAF CN1CCc2sc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2C1 1857765040 ZTCIUICUZCKHHL-UHFFFAOYSA-N 312.398 2.378 0 1 DEAF COc1ccc(C[C@@H]2CCc3nc(N)nc(N)c3C2)cc1OC 1654814 XVXBYTNVUPDKPO-JTQLQIEISA-N 314.389 2.006 0 1 DEAF COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cc(C)on1)c1ccccc1 6233339 FXLNQUDIGMZOBX-KCQAQPDRSA-N 314.341 2.263 0 3 DEAF COc1cccc([C@H]2Oc3ccc(OC)cc3C(=O)[C@@H]2O)c1 102817110 DCZXSNAFUJXMBY-DLBZAZTESA-N 300.310 2.381 0 1 DEAF COc1cc([C@@H](OC)[C@H](C)N)ccc1I 64539492 QFGJORGKDYOEFR-CPCISQLKSA-N 321.158 2.335 0 1 DEAF C[C@]1(C(=O)O)CCC[C@]2(C)c3ccccc3[C@@](O)(C(=O)O)[C@H]12 2356695615 OKMPKYIRMZXMHX-IEAZIUSSSA-N 304.342 2.121 0 1 DEAF COc1cc2cc3c(c(O)c2c(O)c1C)C(=O)C[C@](C)(O)C3 13480544 YYVFJEFIHRGYRX-QGZVFWFLSA-N 302.326 2.448 0 1 DEAF biogenic CCOC(=O)c1[nH]c2ccc(OC)cc2c1CCNC(C)=O 40860405 VRLKOMOYZXLKGP-UHFFFAOYSA-N 304.346 2.032 0 1 DEAF CC[C@@H](C(=O)OC)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445200 XRCAUWBKQXSZQH-JKDFXYPNSA-N 304.342 2.401 0 1 DEAF CCOC(=O)[C@H](F)[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424545 ZPYHSVHLPUQDQR-PJQXDXOGSA-N 322.332 2.493 0 1 DEAF Cc1c(S(=O)(=O)NCc2cccnc2)[nH]c2ccccc12 203662715 MQXSHWCJRVVWNW-UHFFFAOYSA-N 301.371 2.350 0 1 DEAF CO[C@@]12CCC[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 1772625454 RBHBHDMQEQBLQT-LTCOOKNTSA-N 301.386 2.220 0 1 DEAF CCCC(=O)c1nnc2c(C(=O)OCC)cnn2c1CCC 169347816 WWMLYHZSFXZTMZ-UHFFFAOYSA-N 304.350 2.236 0 1 DEAF O=C(OCn1c(O)cn(-c2ccccc2)c1=O)c1ccccc1 169715253 ZASXVJILLFOOED-UHFFFAOYSA-N 310.309 2.159 0 1 DEAF Cc1cc(NN)n2nc(SCCc3ccccc3)nc2n1 1857620136 UKCWCEDPRRFXQT-UHFFFAOYSA-N 300.391 2.053 0 1 DEAF O=C(c1ccncc1)N1CCC2(CC1)CN(c1ccncc1)C2 3956146 TUHUXDCKVWIEPB-UHFFFAOYSA-N 308.385 2.219 0 1 DEAF O=C(NCCc1ccccc1)[C@@H]1CCCN1C(=O)C1=CCCC1 28648686 FGYUTTHRCDIRAU-KRWDZBQOSA-N 312.413 2.447 0 1 DEAF COC(=O)CC1=C(CC(=O)OC)[C@@H]2[C@H]3C[C@H]([C@H]12)[C@@H]1C=CC[C@@H]31 2356523500 UEOLBPJCWOTTER-OXKZMYOJSA-N 302.370 2.497 0 1 DEAF CCOC(=O)/C=C/c1cnc(CN)c2cc(OC)c(OC)cc12 29340749 LQUCJPJSFQUUHE-AATRIKPKSA-N 316.357 2.287 0 1 DEAF CCN1C[C@H]2CN(C(=O)c3nc4cc(Cl)ccc4[nH]3)C[C@H]2C1 38248149 JSKDOTOZUCIGQR-PHIMTYICSA-N 318.808 2.240 0 1 DEAF CC1(C)C[C@@H](c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1O 40894024 VSHLSBGNWXPKGS-JTQLQIEISA-N 302.378 2.398 0 1 DEAF CCCn1c(=O)c(NCc2ccccc2)c2n(c1=O)[C@@H](C)CN2 82211213 JQYAKFMYXTXSHQ-LBPRGKRZSA-N 314.389 2.019 0 1 DEAF CCOc1ccccc1-c1nc(C(=O)NCC(=O)OC)cs1 82072387 POODSXFCBOHQES-UHFFFAOYSA-N 320.370 2.112 0 1 DEAF Nc1cccc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1C(=O)O 587248237 JCBHCCIOYMMXLQ-ZDUSSCGKSA-N 311.301 2.234 0 1 DEAF Oc1nc(O)c2ccc(-c3ccc(O)c4ncccc34)nc2n1 587553803 DTLDKWHTJBYXEK-UHFFFAOYSA-N 306.281 2.357 0 1 DEAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3nccc(N)c3[nH]2)cc1 587783816 ASDBZJCBJAAPRL-NEPJUHHUSA-N 308.341 2.484 0 1 DEAF COC(=O)c1ccc2nc(-c3cccc(CN)c3)[nH]c2c1OC 587247286 YCTTZVLQNNHCEF-UHFFFAOYSA-N 311.341 2.484 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@]1(Cl)CCOC1=O)O2 587375663 NOZBZSDYKDBRFC-LSDHHAIUSA-N 309.749 2.226 0 1 DEAF COC(=O)c1ccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2n1 586907743 WJISKKPBXJVLNG-JYRVWZFOSA-N 321.292 2.413 0 1 DEAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cccc(O)c2[nH]1 586950768 CLPLIINKHHPJBT-UHFFFAOYSA-N 324.387 2.072 0 1 DEAF CCOC(=O)c1c(-c2cnn(C)c2)[nH]c2c(C(=O)O)cccc12 587639107 NABJIGOEZCTERC-UHFFFAOYSA-N 313.313 2.443 0 1 DEAF CN(C)CCOc1ccc2nc(-c3csc(O)n3)[nH]c2c1 587016601 CRCCUNNECRWDRJ-UHFFFAOYSA-N 304.375 2.332 0 1 DEAF CN(C)S(=O)(=O)CCc1nc2ccc(C(C)(C)C)cc2[nH]1 586932289 ZSJWGNOXVFZDDY-UHFFFAOYSA-N 309.435 2.294 0 1 DEAF O=C(c1cn[nH]c1)c1c(CO)oc2cc(Br)cnc12 587276240 KOBFGHMSEIWYFN-UHFFFAOYSA-N 322.118 2.037 0 1 DEAF CC(C)c1nn(C)c2c1[C@](c1cccs1)([C@H](C)O)NCC2 962913235 BPLVXVQVFBGPMJ-MEDUHNTESA-N 305.447 2.375 0 1 DEAF CC(C)(N)[C@@]1(c2ccccc2)NCCc2nc3ccccn3c21 962982544 IUHURWMXHYJPGM-IBGZPJMESA-N 306.413 2.461 0 1 DEAF COc1cc(O)ccc1-c1oc2cc(O)cc(O)c2c(=O)c1O 14644173 KOGSTTPXQAYLHK-UHFFFAOYSA-N 316.265 2.291 0 1 DEAF biogenic CCc1c(Cn2ccnc2-c2ncccc2F)ncn2ncnc12 201178023 MBWKMVVDEIZWJU-UHFFFAOYSA-N 323.335 2.133 0 1 DEAF CC(=O)SC[C@H]1CCCN([C@@H](C(=O)O)c2ccccc2)C1=O 26026465 MTJIVKJTNIDUPQ-ZIAGYGMSSA-N 321.398 2.331 0 1 DEAF CCN(CC)CCOC(=O)[C@](C)(COC(C)=O)c1ccccc1 27429568 LXKIRKUCSDPKKK-GOSISDBHSA-N 321.417 2.392 0 1 DEAF CNCCn1c(Cn2nnc3ccccc32)nc2ccccc21 26265345 LHARMOWHHZKHMK-UHFFFAOYSA-N 306.373 2.049 0 1 DEAF CCC(CC)Oc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)O1 27216110 LRXCMYLHVGRXSW-RYUDHWBXSA-N 306.366 2.064 0 1 DEAF Cc1nccn1CC[C@](C(N)=O)(c1ccccc1)c1ccccn1 26266399 IFMNPLRXAIMAFR-IBGZPJMESA-N 320.396 2.448 0 1 DEAF O=C(C=Cc1ccccc1)NCC[C@@]1(O)C(=O)Nc2ccccc21 2356705482 PIKKQBJTPYJQEK-IBGZPJMESA-N 322.364 2.046 0 1 DEAF CNC(=O)c1ccc2cc([C@@](C)(O)c3cncn3C)ccc2c1 73196713 CWOCSWWXAHRGJZ-GOSISDBHSA-N 309.369 2.189 0 1 DEAF COC(=O)c1c(O)cccc1C(=O)c1c(O)cc(C)cc1O 14814542 GCRNYQHKTZTJPJ-UHFFFAOYSA-N 302.282 2.129 0 1 DEAF biogenic COc1c(O)cc(-c2coc3cc(O)cc(O)c3c2=O)cc1O 14645961 NZVLHOXXOSELRF-UHFFFAOYSA-N 316.265 2.291 0 1 DEAF biogenic O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccc(O)cc1O 43060602 LHYBYZZZDQQWQH-UHFFFAOYSA-N 312.325 2.257 0 1 DEAF COc1ccc(/C=C/Cc2nc3c(N)ncnc3[nH]2)c(OC)c1 587928412 BOPZHGALVMEOFV-ONEGZZNKSA-N 311.345 2.208 0 1 DEAF COC(=O)c1ccnc2[nH]c(-c3cc(F)cc(F)c3O)nc12 587134038 IRSDDLBCDMCXCF-UHFFFAOYSA-N 305.240 2.395 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1ccnc(N(C)C)n1)[C@@H](C2)C3=O 587427384 DRSWDSUVTKZTLO-MEDUHNTESA-N 311.341 2.040 0 1 DEAF OCCc1nc2c(Br)cnc(Br)c2[nH]1 586894428 DVHOHLOSFPTLBA-UHFFFAOYSA-N 320.972 2.018 0 1 DEAF Nc1cnc(C(=O)c2c(Cl)ccc([C@H](N)C3CC3)c2F)cn1 1772625099 TYQWKXZXANJMHO-CQSZACIVSA-N 320.755 2.492 0 1 DEAF COc1ccnc(C[S@@](=O)c2nc3cscc3[nH]2)c1OC 13448796 AVOAHNTUYBICCS-NRFANRHFSA-N 323.399 2.344 0 1 DEAF Cc1nnc([S@@](=O)CC(=O)c2ccc(Cl)cc2)s1 169327162 VXILAEUYEDTLFO-SFHVURJKSA-N 300.792 2.490 0 1 DEAF Cc1cc(C)n2nc(CCNc3cnc4ccccc4n3)nc2n1 1857553657 ZNKWHDQHYAGBGF-UHFFFAOYSA-N 319.372 2.339 0 1 DEAF O=c1cc(-c2ccccc2)oc2cc(O)c(OCCO)c(O)c12 1857767904 DIEQIFDVGGFRID-UHFFFAOYSA-N 314.293 2.242 0 1 DEAF COc1ccc([C@]2(C(F)(F)F)NC(=O)N(C)C(=O)N2C)cc1 3165207 JPJKHBQYAJCTSB-LBPRGKRZSA-N 317.267 2.117 0 3 DEAF COc1ccc2c3c1OC[C@@H]1C[C@@H](O)C=C[C@]31CCN(C)C2 2356531845 NIZIKPRAUJJONI-SUNYJGFJSA-N 301.386 2.098 0 1 DEAF OC[C@@H]1Cc2cc3c(cc2O1)OC[C@H]1c2ccc(O)cc2O[C@@H]31 2356708602 VWAZLAYRGVPSQN-MIUNTBIASA-N 312.321 2.298 0 1 DEAF CCOC(=O)c1cc2c(c3[nH]c4ccccc4c13)C(=O)NC2=O 40391672 MIFBYWLRNAAPCE-UHFFFAOYSA-N 308.293 2.381 0 1 DEAF COC(=O)c1cc(OC)c2cc(OC)c(OC)c(O)c2c1O 84710404 WHXSAEDTQLTZPH-UHFFFAOYSA-N 308.286 2.063 0 1 DEAF COC(=O)[C@@H]1C2=CC(=O)O[C@]2(OC)C[C@@]2(C)[C@H](C)CC[C@@]12C 238780794 POMFIIVAPHNALP-GFAZZVOFSA-N 308.374 2.448 0 1 DEAF CC(C)n1cc(C2=NCc3ccnc(O[C@H]4CCOC4)c32)cn1 96176091 ZITYXAKKLBUGLQ-AWEZNQCLSA-N 312.373 2.378 0 1 DEAF COc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(C)nn3)O2)cc1 96018636 PYQXRKJYYZCGKD-IAGOWNOFSA-N 315.373 2.475 0 3 DEAF C/C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@]2(O)C[C@H]1[C@@H]3CO 238769377 JEFLYFHWFMNAAP-HGJVKUSRSA-N 310.397 2.128 0 1 DEAF Cc1cc(C(=O)N2C[C@H]3COC[C@@]3(CN(C)C)C2)sc1C 299842442 GJOQUZIYCFMALG-XJKSGUPXSA-N 308.447 2.015 0 1 DEAF Cn1ncnc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580764 JFOUGMPGXKRUMV-CJNGLKHVSA-N 323.308 2.224 0 1 DEAF CN(C)C(=O)Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587197180 KVWKGFZQQXNKHQ-UHFFFAOYSA-N 322.237 2.243 0 1 DEAF CCOC(=O)[C@H](C)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443169 URSSNXJUOKRHRU-WUDNQAJYSA-N 304.342 2.401 0 1 DEAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1 587967542 PLYIFOJODTUVIX-DMDPSCGWSA-N 317.414 2.493 0 1 DEAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1ccncc1N 963637576 STXYFDAMJNOYFU-VOJFVSQTSA-N 313.401 2.479 0 1 DEAF CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1cccc(O)c1 103633307 HEOLRALMFAAWQE-BSHRGCEOSA-N 300.318 2.485 0 1 DEAF Cc1ccccc1C(=O)N[C@@H]1[C@H](c2ccccc2)C[C@H](O)[C@H]1O 2356286916 SKIFVFWVFBVSMY-WNRNVDISSA-N 311.381 2.003 0 1 DEAF Fc1ccc(CN(C2CCOCC2)[C@H]2CCNC2)c(F)c1F 28948835 RVDUVVPILREHEK-ZDUSSCGKSA-N 314.351 2.447 0 1 DEAF CCCCCCOc1ncnc2c1ncn2[C@@H]1CC[C@H](CO)O1 27303553 SUXOEXDKWQPOGO-OLZOCXBDSA-N 320.393 2.455 0 1 DEAF Cc1cc(C)n(CCc2nc(-c3cccc(F)c3)no2)c(=O)n1 20202379 AECUFBUFHNISEJ-UHFFFAOYSA-N 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COc1ccc(C2=C(c3ccc(OC)cc3)C(=O)NC2=O)cc1 13681633 WRDXDCMVUJADCC-UHFFFAOYSA-N 309.321 2.271 0 1 DEAF in-vivo C[C@@H]1C[C@@H](NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)CC(C)(C)C1 169688140 GDYZQHMAUYZCAF-BUCHIQEDSA-N 309.406 2.196 0 1 DEAF CS(=O)(=O)Nc1ccc(-c2cncnc2)c2cccnc12 1857533623 CZTVOXXMQKIOEM-UHFFFAOYSA-N 300.343 2.063 0 1 DEAF COC1=CC(=O)O[C@]12Oc1cc(OC)c(O)c(C)c1C[C@@H]2C 2356322908 DEOOIOBYRUQOIQ-PWJLMRLQSA-N 306.314 2.064 0 1 DEAF NC(=O)c1ccc2[nH]c(-c3ccc(OCCCO)cc3)nc2c1 28959653 PBQQARXSOJOXMQ-UHFFFAOYSA-N 311.341 2.090 0 1 DEAF CC(=O)N[C@@H](C(=O)NCc1cc(F)ccc1F)c1ccco1 26672143 SXBRZCOVAGUKJV-CQSZACIVSA-N 308.284 2.051 0 1 DEAF CO[C@]1(c2cc(O)ccc2O)C=C(CCC=C(C)CO)C(=O)O1 2356860286 UDTACTJGELZAGR-QGZVFWFLSA-N 320.341 2.099 0 1 DEAF CCN(CC)Cc1cc2ccc(C)cc2n(CC(=O)OC)c1=O 45322211 UELZQKVZSLBIEM-UHFFFAOYSA-N 316.401 2.325 0 1 DEAF On1cc(C2CCNCC2)c(-c2cn(Cc3ccccc3)cn2)n1 96910963 APORMLSHVFZPFR-UHFFFAOYSA-N 323.400 2.499 0 1 DEAF CC/C=C\C[C@@H]1[C@@H](O)CC[C@@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC 238784568 YPKSWVPPHNOWDF-UQGVGGQESA-N 311.422 2.345 0 1 DEAF CN1C(=N)N/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O 96937899 GNSVRFWTXROQNX-NYYWCZLTSA-N 319.162 2.268 0 1 DEAF O[C@@H](c1nc2cc(-n3cccn3)c(F)cc2[nH]1)C1CCOCC1 586913630 OBYXQCUPAOUVHZ-OAHLLOKOSA-N 316.336 2.348 0 1 DEAF COc1cc(-c2nc3cncnc3[nH]2)nn1-c1ccccc1F 587157210 XZUKSTQODCFAAJ-UHFFFAOYSA-N 310.292 2.353 0 1 DEAF OCc1ccc2nc(CSc3nnc(S)s3)[nH]c2c1 587024635 DCKPYRQXZOPHSF-UHFFFAOYSA-N 310.429 2.488 0 1 DEAF Oc1cc(O)nc(SCc2nc3c(Cl)ccnc3[nH]2)n1 586966492 FYLUGXVOBONVKL-UHFFFAOYSA-N 309.738 2.105 0 1 DEAF COC(=O)[C@@H]1CC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440870 BOTVIOQWVFHUDK-KSYCPYKJSA-N 302.326 2.155 0 1 DEAF Cc1cc(C)cc(NS(=O)(=O)c2csc(C(N)=O)c2)c1 6859520 UEVNSLVAGVGDGO-UHFFFAOYSA-N 310.400 2.265 0 3 DEAF CCCN1C[C@@]2(NS1(=O)=O)[C@H]1CC[C@@H]2Cc2ccccc2C1 101030554 UFIYVALIENPYTD-FVQHAEBGSA-N 320.458 2.110 0 1 DEAF CCCc1nc(-c2ncn3c2CN(C)C(=O)c2ccccc2-3)no1 26382572 GYKPRYAIPWKQMK-UHFFFAOYSA-N 323.356 2.460 0 1 DEAF CCNC(=O)[C@@]1(C)CCCN(Cc2cccc3c2OCCO3)C1 61902601 ZYOZGDJOZTZJEF-SFHVURJKSA-N 318.417 2.196 0 3 DEAF CNC(=O)c1ccc2c(c1)Sc1ccccc1S2(=O)=O 26494497 MQJKCOXEUASXGI-UHFFFAOYSA-N 305.380 2.344 0 1 DEAF CC(=O)O[C@@H]1[C@H](C)C[C@@]23[C@@H]4CCCN2CCC[C@@H]3[C@H]1CC4=O 2356527057 UYCTWNLAFGDBDF-KDUYBWHVSA-N 305.418 2.408 0 1 DEAF CCCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccccc2OC)C1 61902717 JDPPIAPCQXPIEB-SFHVURJKSA-N 318.417 2.464 0 3 DEAF Cc1cnc(N(C)CCN(C)C)nc1NCCCOC(C)C 82202136 NGRNVTGMPUVLQW-UHFFFAOYSA-N 309.458 2.010 0 1 DEAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CCNCC1 49035088 NPTNKUJRERCZCS-UHFFFAOYSA-N 305.765 2.120 0 1 DEAF O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)CCc1ccccc1 45357178 HASNVWZRUJIGDO-QGZVFWFLSA-N 320.392 2.489 0 1 DEAF CCCc1c(O)ccc2c1O[C@@](COC)(CC(=O)O)CC2=O 587483414 QIZLZKIWMJJUKX-MRXNPFEDSA-N 308.330 2.170 0 1 DEAF Nc1ccc(-c2ccc3nc(C[C@H]4COCCO4)[nH]c3c2)cc1N 586910542 QSRURYOFZZKPEX-ZDUSSCGKSA-N 324.384 2.352 0 1 DEAF COc1ccc(OC)c2c1C[C@H](C)NC21[C@H]2C[C@H]1CN(C)C2 963613198 UMSXVTHOGVZTAE-AVGNSLFASA-N 302.418 2.015 0 1 DEAF CCOC(=O)Cn1nc(-c2cccnc2)c2ccccc2c1=O 13600563 JAVDBPTVTYBYAX-UHFFFAOYSA-N 309.325 2.022 0 1 DEAF O=C(O[C@H]1CN2CCC1CC2)c1cc(Cl)cc2nc[nH]c12 13802660 QNWYGZSLSMZTIQ-ZDUSSCGKSA-N 305.765 2.467 0 1 DEAF Cc1noc(C)c1Cn1cc(NC(=O)c2ccccc2O)cn1 1857621726 NQKSTIPGOJEGMR-UHFFFAOYSA-N 312.329 2.494 0 1 DEAF CCN1C[C@@H]2CN(C)C[C@H](C1)[C@@H]2OC(=O)c1ccc(Cl)cc1 142318397 PMCPYLGCPSNSLS-FOLVSLTJSA-N 322.836 2.379 0 1 DEAF COC(=O)CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2 13606167 KAPTYRXQYOPXSI-UHFFFAOYSA-N 312.321 2.339 0 1 DEAF C[C@@H](NC(=O)c1nnn(-c2ccccc2)c1N)c1ccccc1 424307 GUYJFKMMPOBEMP-GFCCVEGCSA-N 307.357 2.341 0 1 DEAF Nc1nc(N)c2nc(CNc3ccccc3Cl)ccc2n1 3814905 UXOVXFBHRPRGRY-UHFFFAOYSA-N 300.753 2.455 0 1 DEAF COc1cc([S@](C)=O)ccc1-c1nc2ncc(O)cc2[nH]1 26375609 VSBRWMKNTLTMAA-OAQYLSRUSA-N 303.343 2.077 0 1 DEAF CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccc(C)cc3)C[C@H]1N2C 28524019 NTZOZKDURVROTI-HZMVEIRTSA-N 317.385 2.319 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(O)nc(S)n1)O2 587411321 SIHVLGSOBHPSPC-NSHDSACASA-N 303.343 2.068 0 1 DEAF C[C@@H]1CCc2nn(CC(=O)NCc3ccc(F)cc3)cc2C1 5148427 SBMZNCCGJLGSQD-GFCCVEGCSA-N 301.365 2.463 0 3 DEAF CCNc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)o1 169326740 UMSYIYMQSBEKQS-UHFFFAOYSA-N 314.278 2.368 0 1 DEAF CCN1CCN(C(=O)/C=C/C=C/c2ccc3c(c2)OCO3)CC1 169348441 LJDMIINSFYRCQV-GGWOSOGESA-N 314.385 2.149 0 1 DEAF COc1cccc(N2CCN([C@H]3CN4CCC3CC4)C2=O)c1 4631373 QPVQJOFSWMSOFS-INIZCTEOSA-N 301.390 2.031 0 1 DEAF CCS(=O)(=O)c1nc(-c2cccc(Br)c2)n[nH]1 28646017 UAYXOZDKTVIDQN-UHFFFAOYSA-N 316.180 2.028 0 1 DEAF Nc1ncc(-c2cnn(CCO)c2)cc1-c1nc2ccccc2o1 53244196 VCWDCJMEQSLGHF-UHFFFAOYSA-N 321.340 2.328 0 1 DEAF O=C1C[C@@H]2Cc3cc(-n4cnc5c4CCCC5)ccc3C2=NN1 29570444 YCTWZXGGKWVBIR-LBPRGKRZSA-N 306.369 2.147 0 1 DEAF COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)CC[C@@H]3O 2356545578 VSWBKQFFEPLVJX-JTQLQIEISA-N 316.309 2.356 0 1 DEAF CC=C1CN2[C@H]3C[C@@H]1[C@H]1C(=O)[C@@]4(C[C@@H]12)c1ccccc1N(C)[C@H]34 2356571060 GUDNSYYCOHLVJR-CEVOPMSHSA-N 306.409 2.364 0 1 DEAF c1cc2c(cc1C[C@@H]1CC[C@H](CN3CCCOCC3)O1)OCO2 72476834 BIPOKUBJWKRHAF-JKSUJKDBSA-N 319.401 2.228 0 1 DEAF CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1 73199200 KRHKMPRQYBUIPU-UHFFFAOYSA-N 301.302 2.338 0 1 DEAF Cc1cncc(CC(=O)c2cc(Oc3cncnc3)ccn2)n1 96178190 BGOYPEMJCQGSBE-UHFFFAOYSA-N 307.313 2.188 0 1 DEAF CC1=NN(C(=O)c2cccc(C)c2O)[C@](O)(C(F)(F)F)[C@H]1C 96938697 LQQBXLWKOLBSHM-ISVAXAHUSA-N 316.279 2.419 0 1 DEAF CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)Nc1ccc(F)cc12 653909266 QJNJHDCEOOIAKT-POSISGSJSA-N 301.317 2.401 0 1 DEAF O=C(CN1CCCCC1)n1ncc2ccc(Cl)cc2c1=O 587655264 YUHNNVFUUXUTKH-UHFFFAOYSA-N 305.765 2.176 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C(N)=O)cs1)O2 587411917 WPZBEAWBJSVAJG-GFCCVEGCSA-N 302.355 2.444 0 1 DEAF CS(=O)(=O)/C=C\c1nc2cc(Br)cc(F)c2[nH]1 586925076 FEIRZIHUKAAHPF-IHWYPQMZSA-N 319.155 2.480 0 1 DEAF CC[C@@H]1CC[C@@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)C1=O 963225002 CRPJLSJVHUIJKI-DQNAHFDYSA-N 324.380 2.418 0 1 DEAF CC(C)(C)OC(=O)N[C@H](CC(=O)NC#N)Cc1ccccc1 1772577813 YFAUUBWKKYYFEY-ZDUSSCGKSA-N 303.362 2.110 0 1 DEAF C[C@]1(CC(=O)O)c2nc(O)c(O)nc2-c2cccc(Cl)c21 13558301 LEGHQECZLSZOBA-CQSZACIVSA-N 306.705 2.302 0 1 DEAF CC(=O)OC[C@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1 13805652 OAGXWRWIVPHMIF-JJKQHFEOSA-N 312.406 2.472 0 1 DEAF CC(=O)NC1=NN(C(C)=O)[C@@](C)(c2ccc(C(C)=O)cc2)S1 1857766576 UGBGIEWAWQGBKT-OAHLLOKOSA-N 319.386 2.064 0 1 DEAF CN1CCO[C@@H]([C@H](NC(=O)c2ccccc2)c2ccccc2)C1=O 1633165 UFQBZUONJLRUPX-SJORKVTESA-N 324.380 2.015 0 1 DEAF COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c(C)c1 3815014 ZFJZAIOQBYYXHC-UHFFFAOYSA-N 324.388 2.427 0 1 DEAF CN1C(=O)[C@@H](C(=O)NC(C)(C)C)[C@H]2C[C@]1(C)Oc1ccccc12 4306578 GAAJQQSXBNBRKN-WRSAYESZSA-N 316.401 2.272 0 1 DEAF CC(=O)Nc1ccc(Nc2nc3ccccc3n3nnnc23)cc1 20414611 RSXPJGBTXGYWJA-UHFFFAOYSA-N 319.328 2.375 0 1 DEAF Cc1ccccc1-c1nc(C(=O)N[C@H](C(=O)O)C(C)C)co1 82070011 WXGWVOKGAQUUSD-ZDUSSCGKSA-N 302.330 2.489 0 1 DEAF C=CC(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C 299818680 AISYLMZOSKYKIX-VOTSOKGWSA-N 319.357 2.281 0 1 DEAF COC(=O)c1cc2nc([C@H](O)c3ccccc3Cl)[nH]c2cn1 587059498 REYKVPFSRIXHPK-CYBMUJFWSA-N 317.732 2.480 0 1 DEAF NC(=O)c1cccc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c12 587136057 AVLXIKMXPWIDOS-UHFFFAOYSA-N 306.247 2.328 0 1 DEAF COc1ccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2c1 587140968 LGBOBUQKIPRHSP-UHFFFAOYSA-N 321.333 2.025 0 1 DEAF CCNC(=O)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1C 206044825 WPRHZOZPNBDGGA-XJIUQZFPSA-N 307.438 2.265 0 3 DEAF NCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1 1553148 QCDGAAZKPYXOQQ-UHFFFAOYSA-N 316.382 2.216 0 1 DEAF CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccs2)NC(=O)N1 103170709 MZWOHGQOEVTZDI-CYBMUJFWSA-N 314.370 2.410 0 1 DEAF C[C@@H]1CCCC=C[C@@H]2C[C@H](OC=O)C[C@H]2[C@@H](O)C=CC(=O)O1 2356715204 FYSPUNXLASVJRH-LJIZCISZSA-N 308.374 2.143 0 1 DEAF O=C(O)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O 36382281 INJSDJDFMNAONW-UHFFFAOYSA-N 322.725 2.415 0 3 DEAF CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C 13416346 ZXMLGZPFSBKFTE-CVEARBPZSA-N 313.401 2.082 0 1 DEAF biogenic CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OC)cs1 82069255 TZKONDSDYFZSDR-GFCCVEGCSA-N 318.398 2.220 0 1 DEAF COc1ccccc1C1=C(c2c[nH]c3ncccc23)C(=O)NC1=O 95573931 QEBOQYUHIJCJPC-UHFFFAOYSA-N 319.320 2.139 0 1 DEAF Nc1cc(C(=O)O)cc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1 587248707 CCGYYZHUUKIVER-UHFFFAOYSA-N 315.260 2.348 0 1 DEAF c1cncc(-c2noc(SCc3nc4cncnc4[nH]3)n2)c1 586966651 HWAWCROPWFSJSK-UHFFFAOYSA-N 311.330 2.090 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1nc4ccccn4n1)[C@@H](C2)C3=O 587435545 GXACPVOIAGKQGB-MEDUHNTESA-N 307.309 2.227 0 1 DEAF CC1(C(=O)O)CCC2(CC1)NCCc1c(C(=O)O)cccc12 963119158 CVRHTIKUEBKSMK-UHFFFAOYSA-N 303.358 2.391 0 1 DEAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(O)cc1O 14645896 OEWYVOHIQUVAAO-UHFFFAOYSA-N 316.265 2.291 0 1 DEAF biogenic CCC1(CC)OC(NC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)=NC1=O 28824003 QVDODAJUSLKUNG-RJAIZQQDSA-N 306.406 2.131 0 1 DEAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCC2)cc1 2356303586 YRVSVRAXAXRUDZ-SNVBAGLBSA-N 302.330 2.249 0 1 DEAF COc1cc(O)cc([C@H](C=Cc2ccc(O)cc2)[C@@H](O)CO)c1 2356703780 UODCLUUCDHEHTH-ROUUACIJSA-N 316.353 2.257 0 1 DEAF CCOC(=O)N1C(=O)[C@H](CC)[C@@H]1Oc1ccc(C(=O)O)cc1 27630404 OLAOLAIUHCCEIE-AAEUAGOBSA-N 307.302 2.115 0 1 DEAF CC1CCN(C(=O)c2nc[nH]c2C(=O)N2CCC(C)CC2)CC1 36388087 SWFMCNMCPQQHEJ-UHFFFAOYSA-N 318.421 2.154 0 3 DEAF COc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC 72127836 VSNJCPXJAHKLRS-UHFFFAOYSA-N 312.333 2.005 0 1 DEAF COc1cc2c(c(O)c1C)C(=O)[C@H](c1ccc(O)cc1O)CO2 14761209 PGEJLQOKKPXIBE-NSHDSACASA-N 316.309 2.479 0 1 DEAF biogenic Cn1c(-c2ccccc2)c(C(N)=O)c2ccc3cnc(N)nc3c21 137973437 OXBHOAOVRFUPJX-UHFFFAOYSA-N 317.352 2.470 0 1 DEAF O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCOCC1 95572285 HACIQJUXQZLQEN-UHFFFAOYSA-N 310.357 2.062 0 1 DEAF CC(C)(C)NCCCNC(=O)c1cc(Br)ccn1 261189546 YOXBOOLUOCFZRQ-UHFFFAOYSA-N 314.227 2.352 0 1 DEAF COc1ccc(C[C@H](C)c2nc3c[nH]c(=N)[nH]c-3n2)cc1OC 587926761 PANZSJYLCQJXOS-VIFPVBQESA-N 313.361 2.080 0 1 DEAF COC(=O)c1cc2[nH]c([C@H](N)c3ccsc3)nc2cc1OC 587025778 QPTURRUQCBKNQQ-CYBMUJFWSA-N 317.370 2.468 0 1 DEAF O=C1CSC[C@H](c2nc3cccc(C(F)(F)F)c3[nH]2)N1 587042781 GYDCFWTZTAZVRP-MRVPVSSYSA-N 301.293 2.486 0 1 DEAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)NCC1(C)C 587483798 LTXYMLQWPXGIGO-KRWDZBQOSA-N 303.358 2.205 0 1 DEAF COc1cc(OC)nc(Sc2ccc(F)cc2C(=O)O)n1 1857552880 OPVGMXUCWLMVNA-UHFFFAOYSA-N 310.306 2.482 0 1 DEAF OCc1csc(-c2csc(-c3csc(CO)n3)n2)n1 1857744272 RGMQVOBZHDYHRF-UHFFFAOYSA-N 311.413 2.375 0 1 DEAF COc1cc2c(cc1OC)[C@H]1[C@H]3C(=CC[C@H]1OC2=O)CCN3C 5966336 WXZAKVLYZHWSNF-KBRIMQKVSA-N 315.369 2.361 0 1 DEAF biogenic,in-vitro COC(=O)c1ccc(CN2C(=O)[C@@H](N=O)c3ccccc32)o1 169687868 NHSLINFDDMEWSI-ZDUSSCGKSA-N 300.270 2.421 0 1 DEAF O=C(NCC(c1ccccc1)c1ccccc1)c1nonc1O 1857564137 SFWSCQSOJOPJMO-UHFFFAOYSA-N 309.325 2.337 0 1 DEAF COc1nccc2[nH]nc(-c3cccc(S(C)(=O)=O)c3)c12 114750006 GZNCTDNMFYHGSZ-UHFFFAOYSA-N 303.343 2.037 0 1 DEAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2OC)cc1 2356581358 SVWWOYQFWYYDLH-IRXDYDNUSA-N 316.309 2.438 0 1 DEAF CCC[C@@H]1CN(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)NC 72141115 FDRWMOWYIORNAB-DOMZBBRYSA-N 304.390 2.210 0 1 DEAF COCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1 71316126 DAUMILQNFSYDOR-UHFFFAOYSA-N 307.375 2.151 0 1 DEAF COC(=O)c1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c[nH]1 587439408 VKRQTSAKODLBDG-BDJLRTHQSA-N 313.309 2.299 0 1 DEAF COc1ccc(OCC(N)COc2ccc(OC)cc2)cc1 2178320100 HFTSRIACRAWVQU-UHFFFAOYSA-N 303.358 2.489 0 1 DEAF O=C1NCC[C@H]1NCc1ccc(OCc2ccccc2F)cc1 22081 VYMCKXYALNEVCI-QGZVFWFLSA-N 314.360 2.383 0 1 DEAF O=c1c(O)c(-c2ccc(O)cc2)oc2cc3c(c(O)c12)OCO3 14644999 WBQNGHIOSSPSDW-UHFFFAOYSA-N 314.249 2.306 0 1 DEAF biogenic COC[C@H]1CN(c2ccc(OCCC[C@@H](C)O)cc2)C(=O)O1 29219820 CXRXVUQDTWNWIV-IUODEOHRSA-N 309.362 2.198 0 1 DEAF CC(=O)N[C@@H](C)c1nc(C(=O)NCCc2ccccc2)cs1 2356606345 MEBSKLSELLTMAT-NSHDSACASA-N 317.414 2.313 0 1 DEAF CNC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1 114346430 KFUGVCOVSKGHMS-HNNXBMFYSA-N 321.384 2.101 0 1 DEAF Cc1ccc(-c2nc(C(=O)N[C@H](C(=O)O)C(C)C)co2)cc1 82069985 HNCFBQULSHXPIK-ZDUSSCGKSA-N 302.330 2.489 0 1 DEAF O=C(C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1)N1CCCC1 95798289 GYESCCJRJLVKBL-GOEBONIOSA-N 309.406 2.054 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(C(=O)N(C)C)CC1)O2 587393389 HTLUGSYNTOVJPU-UHFFFAOYSA-N 317.389 2.059 0 1 DEAF COC(=O)c1ccc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c2c1OC 586911776 SXXJBKVNKLVGSM-VIFPVBQESA-N 318.329 2.167 0 1 DEAF O=NCc1ccc(-c2nc3cc(-n4cnnn4)ccc3[nH]2)cc1 587189360 AFNSHXIPMJGFRT-UHFFFAOYSA-N 305.301 2.472 0 1 DEAF O=C(O)CCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13725597 AHNFHVODVZRNNS-UHFFFAOYSA-N 301.302 2.038 0 1 DEAF C[C@H](CNC[C@H](O)c1ccccc1)NC(=O)Cc1ccccc1 40504046 NMIXRSULZCHUEE-QAPCUYQASA-N 312.413 2.057 0 1 DEAF CCCN1CCN(C(=O)NCc2noc3ccc(C)cc23)CC1 6865985 LXKGQVNUBJQAHN-UHFFFAOYSA-N 316.405 2.373 0 1 DEAF C[C@H]1CC[C@@H](C(=O)O)N[C@@H]1c1cccc(N2CCOCC2)c1 7992017 DHTWOSUFEXXKBS-RCBQFDQVSA-N 304.390 2.037 0 1 DEAF CC(=O)SC[C@H](C)C(=O)N1C[C@H]2CCCC[C@@H]2[C@@H]1C(=O)O 28109525 FDPJYNQIWCWYSE-ZBAXXZLZSA-N 313.419 2.004 0 1 DEAF CC(C)C[C@@H](CO)NC(=O)/C=C/c1cnc(N)c2ccccc12 63539489 QCBXPKZNRQQCPS-NPQIQWPPSA-N 313.401 2.353 0 1 DEAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CC=C[C@@H](C1)[C@H]23 2356712683 KQRZXSFABBICGL-OYYNGEPBSA-N 308.381 2.441 0 1 DEAF CC[C@@H](CC=Cc1cccc(O)c1C=O)OS(=O)(=O)O 2356719188 QATRUJSEJSOFDH-NSHDSACASA-N 300.332 2.206 0 1 DEAF O=C(c1cccc(-c2cccc3nccn23)c1)N1CCOCC1 61928706 HIZAOSMMGSWIGO-UHFFFAOYSA-N 307.353 2.474 0 3 DEAF Oc1nc(CN2CC[C@H](O)C2)nc2c1oc1ccc(Cl)cc12 84757759 OOWARGUCASJZNQ-VIFPVBQESA-N 319.748 2.302 0 1 DEAF COC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)NCCCc1ccccc1 195351471 JPZIIDWLXKLHRX-NCOADZHNSA-N 313.397 2.347 0 1 DEAF Clc1ncn2c1Cn1ncnc1-c1cc(-n3ccnc3)ccc1-2 49110650 FESQXMPJZDBHFD-UHFFFAOYSA-N 323.747 2.332 0 1 DEAF COc1cc(Cc2cnc(N)nc2N)c2ccsc2c1OC 45229872 GPNSBEXSGKMBKW-UHFFFAOYSA-N 316.386 2.464 0 1 DEAF CCc1nc(N2CCC[C@](CCCOC)(C(=O)O)C2)ncc1C 91950616 YISHNEAROKHCLD-QGZVFWFLSA-N 321.421 2.445 0 1 DEAF Cc1nc(C(=O)NCC(=O)O)c(O)c2sc3ccccc3c12 96285196 FDLXDQKEHKNYEP-UHFFFAOYSA-N 316.338 2.278 0 1 DEAF CCOc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1 96270048 XJNGZIGUKNHSJB-UHFFFAOYSA-N 317.370 2.276 0 1 DEAF COC(=O)c1ccc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2n1 587244558 PLFDDVAEOKAGMF-KTKRTIGZSA-N 322.324 2.396 0 1 DEAF CCCc1c(O)ccc2c1O[C@](COC)(CC(=O)OC)CC2=O 587483550 RBTAUFRCMFKKMC-KRWDZBQOSA-N 322.357 2.258 0 1 DEAF COc1ccc(C)cc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2 13153659 XKAKQQOHKFSFDM-DRABBMOASA-N 301.342 2.465 0 1 DEAF Nc1nc2sc3c(c2c(=O)o1)CCN(Cc1ccccc1)C3 13678168 HBUJNXVMIKVGHN-UHFFFAOYSA-N 313.382 2.390 0 1 DEAF NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccccc1F 169342578 QXIBGYCOXZONOU-UHFFFAOYSA-N 315.333 2.087 0 1 DEAF CON(C)C(=O)/C=C/[C@H](CC1CCCC1)NC(=O)C(F)(F)F 206037396 KVUFWMKCDFSVGF-WSKFYRRCSA-N 322.327 2.190 0 3 DEAF CN(C)C(=O)c1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1 22939747 ONJFFIROJUYRLZ-LJQANCHMSA-N 323.440 2.383 0 1 DEAF O=C(Nc1ccncn1)C1=C(O)CCn2c1nc1ccccc12 52604794 LKTZETXHFRFAET-UHFFFAOYSA-N 307.313 2.138 0 1 DEAF O=C(Cn1ncc2c3ccccc3nc-2c1O)Nc1ccccn1 103536119 DZVSLXGDNRJLJB-UHFFFAOYSA-N 319.324 2.275 0 1 DEAF CN1[C@H]2CC[C@@H]1CC(OC(=O)n1c(=O)[nH]c3cc(F)ccc31)C2 26186370 WRFPPGUUZOKVPQ-FOSCPWQOSA-N 319.336 2.079 0 1 DEAF COc1c(Br)cc(CC(N)=O)cc1Br 2356800661 QFRIBUPNCZLLES-UHFFFAOYSA-N 322.984 2.248 0 1 DEAF C[C@@H](C1CC1)[C@](O)(Cn1[nH]cnc1=O)c1ccc(Cl)cc1 2356848093 PCNSTTQWJVIKMC-ZUZCIYMTSA-N 307.781 2.159 0 1 DEAF CC(=O)O[C@H]1[C@@H](C)[C@@]2(C)CC3=C(C)C(=O)OC3=CC2=C[C@H]1O 1485834 BVVRFLKHDORYLD-CVOPCDRESA-N 304.342 2.022 0 1 DEAF biogenic CCOC(=O)[C@H]1C[C@]12C(=O)N(C)c1ccc(Br)cc12 38207965 FOHXDTUZECIFHO-QMTHXVAHSA-N 324.174 2.246 0 1 DEAF Cn1cc(-c2ccccc2CN2CCOCC2)c2cc[nH]c2c1=O 146436870 JIPVQCFNAUJNTN-UHFFFAOYSA-N 323.396 2.366 0 1 DEAF O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(O)(c2ccccc2)CC1 473090778 AJKMOSGBVDVHSL-WOJBJXKFSA-N 323.436 2.498 0 1 DEAF CCCCc1cn(CCCN2C(=O)COc3ccccc32)nn1 299827213 OCQCUZBTQALBFB-UHFFFAOYSA-N 314.389 2.436 0 1 DEAF CC[C@@H](C)c1nc2nc(N3CCC[C@@H](CO)C3)ccc2nc1O 299881188 NOOUSUVLSOJUIE-VXGBXAGGSA-N 316.405 2.453 0 1 DEAF Cc1ncc(-c2nc3cnnc(O)c3[nH]2)c(C)c1Br 586979689 UQZWSXUQMGQQKI-UHFFFAOYSA-N 320.150 2.500 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(CC[C@@H](CC(=O)O)C1)[C@@H](C2)C3=O 587451144 PBWYTWTYSBNPHA-YALKKGATSA-N 302.326 2.456 0 1 DEAF Cc1ccc(S(=O)(=O)C2(C(=O)Nc3nccs3)CC2)cc1 427108 NJJMTRSGPWRFBX-UHFFFAOYSA-N 322.411 2.397 0 3 DEAF aggregator C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC(=O)N(N)C2=O 6482732 YLHNWYILZXTYAZ-ADAWSYLGSA-N 314.385 2.087 0 1 DEAF COc1cccc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)c1 28647601 YUGFTKTWMPXDMQ-UHFFFAOYSA-N 316.748 2.139 0 1 DEAF Cc1cccc2c1nc1n2[C@H](CNC2CCOCC2)COC1 2356586942 SRUDHUUHZHNXAL-CQSZACIVSA-N 301.390 2.185 0 1 DEAF CCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc(F)cc2Cl)C1 61904591 ZWSQECSNCGTTCS-HNNXBMFYSA-N 312.772 2.467 0 3 DEAF CCOC(=O)c1n[nH]c2c1C(=O)N(c1cccc(Cl)c1)C2=O 49088843 CLTSFQSPNYWCDZ-UHFFFAOYSA-N 319.704 2.040 0 1 DEAF CC(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](C)C3=CCC(=O)[C@]31C)OC(=O)[C@@H]2C 238745831 RTZXXBPATUWPKS-DKNBSHDWSA-N 306.358 2.041 0 1 DEAF O=C(c1ccccc1F)N1CCn2c(nnc2-c2ccccn2)C1 299866495 VYHBXLMWDCTTBL-UHFFFAOYSA-N 323.331 2.135 0 1 DEAF COC(=O)c1ccc2nc(-c3csc(O)n3)[nH]c2c1OC 587016434 ASYWCYIKBFOVPH-UHFFFAOYSA-N 305.315 2.187 0 1 DEAF CN(C)C(=O)c1ccc2nc(-c3cnc(Cl)nc3)[nH]c2c1 587086238 YJIDFENHRTXKBA-UHFFFAOYSA-N 301.737 2.375 0 1 DEAF Cc1nn(C)cc1[C@]1(C(F)F)NCCc2c1c(C(C)C)nn2C 962924255 WYSFHZHVUHDHTG-INIZCTEOSA-N 323.391 2.240 0 1 DEAF c1cc2[nH]cc(CCCN3CCOCC3)c2cc1-n1cnnc1 13794124 KUHRWWPWIOEZCW-UHFFFAOYSA-N 311.389 2.013 0 1 DEAF CCN1CCc2nc(O)n3nc(-c4ccccc4F)nc3c2C1 13824516 WIDQDUQBGXAYGG-UHFFFAOYSA-N 313.336 2.014 0 1 DEAF CCOC(=O)c1ncn2c1CN(C)C(=O)c1ccc(Cl)cc1-2 13828186 HHIAXOIROBZIMI-UHFFFAOYSA-N 319.748 2.288 0 1 DEAF C[S@](=O)Cn1c(=N)sc2cc(OC(F)(F)F)ccc21 13889304 NERQLJOJZDUFIZ-LJQANCHMSA-N 310.322 2.417 0 1 DEAF C[C@H](O)c1cc2cccnc2n1S(=O)(=O)c1ccccc1 169321962 JSYGCTKFUQHNOL-NSHDSACASA-N 302.355 2.327 0 1 DEAF O=C1OCC(N2CCOCC2)=C1c1ccc(Br)cc1 66073740 ASRQKWAFARQMDT-UHFFFAOYSA-N 324.174 2.049 0 1 DEAF COc1cc2c(C)[nH]c(=O)c(NC(=O)C(C)C)c2cc1OC 28102875 YNEZDTHHUYUBFW-UHFFFAOYSA-N 304.346 2.448 0 1 DEAF CCO[C@@H](c1cc2ccc(=O)oc2cc1OC)[C@H](O)C(C)(C)O 14589882 SPEUNNBYNAGBGC-HOTGVXAUSA-N 322.357 2.011 0 1 DEAF biogenic CCOC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(OC(F)(F)F)cc12 34817185 RVWBZHPWKSOCOL-NOZJJQNGSA-N 315.247 2.358 0 1 DEAF CC(C)N1CCCC[C@H](NC(=O)COCc2ccccc2)C1=O 199718425 KIXURHNTUQXYKS-INIZCTEOSA-N 318.417 2.109 0 3 DEAF CCC[C@H](C)Nc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C 82203270 VBDWEVHDAUCFRE-STQMWFEESA-N 305.426 2.087 0 1 DEAF CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(F)c1Cl 95565209 WUEFEDIBGNIFJK-JTQLQIEISA-N 316.735 2.245 0 1 DEAF C[C@H](O)C[C@@H]1CC[C@]23C(=O)C[C@@H]4C[C@@H](C)C[C@H](O)[C@@]42CCCN13 238755592 ADOVHGGEHQBHMV-LNJMOIPTSA-N 321.461 2.121 0 1 DEAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2c(O)nc(O)nc2[nH]1 587150515 LDQIXGMVXSGZMZ-YFKPBYRVSA-N 308.244 2.182 0 1 DEAF Cc1cc(C)c(NC(=O)CCc2cccc3c2B(O)OC3)c(C)c1 1857606770 HAFIDHVRFGRKER-UHFFFAOYSA-N 323.201 2.401 0 1 DEAF COCCN1C(=S)N[C@H]2c3ccccc3O[C@]13CCC[C@H]23 100290281 UYCNUHHBEWAARD-INWMFGNUSA-N 304.415 2.453 0 1 DEAF Cc1noc(C)c1Cn1cc(N2C(=O)c3ccccc3C2=O)cn1 115731747 ZJQAOEQHRDWIDX-UHFFFAOYSA-N 322.324 2.337 0 1 DEAF Nc1nc(-c2ccc(CO)cc2)cn2nc(-c3ccco3)nc12 28526606 WBWWNFYZDITKCV-UHFFFAOYSA-N 307.313 2.126 0 1 DEAF CC(=O)Oc1c2c(c3c(c1OC(C)=O)CN(C)CC3)CCC2 33827036 FUOXIJIGTJCKFT-UHFFFAOYSA-N 303.358 2.014 0 1 DEAF c1ccc(C2(c3ccccc3)CO[C@@H](C3=NCCN3)CO2)cc1 73297098 GTRWYVABSCIMJN-QGZVFWFLSA-N 308.381 2.347 0 1 DEAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2ccnc(N)c2[nH]1 586882308 NBNMJGFXPYNYEE-UHFFFAOYSA-N 308.341 2.469 0 1 DEAF CS(=O)(=O)/C=C\c1nc2ccc(Br)c(F)c2[nH]1 586926280 MUIGCKYVXDIMIN-PLNGDYQASA-N 319.155 2.480 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@H]1S(C)(=O)=O)O2 587409951 OKXXOVQSWTWFFG-ZBFHGGJFSA-N 323.414 2.268 0 1 DEAF CCN(C)c1ccc([C@H]2NCCc3c(C(=O)O)cccc32)cn1 963124979 RLZUPOCBIXQMLT-QGZVFWFLSA-N 311.385 2.471 0 1 DEAF CC[C@@H](C)[C@@](C)(NC(=O)c1ccc2c(c1)OCO2)C(=O)OC 1772639667 XIPOVRNEPGJPHQ-QLJPJBMISA-N 307.346 2.123 0 1 DEAF C[C@@H](O)c1ccc(N2C[C@@]3(CN4CCC3CC4)OC2=O)s1 13642539 VKKANGRULNBPGB-MEBBXXQBSA-N 308.403 2.222 0 1 DEAF CCC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 1857574805 FFIWIFRCFNVWLA-UHFFFAOYSA-N 314.382 2.349 0 1 DEAF CCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O 6380664 VLJGNNUWYMFUAN-UHFFFAOYSA-N 306.387 2.380 0 1 DEAF CC(C)N1C(=O)CC[C@@H]1C(=O)NCCc1ccc(Cl)cc1 218351 ZVIKMVOLSDONOG-CQSZACIVSA-N 308.809 2.398 0 3 DEAF O=S(=O)(Nc1ccc2c(c1)CCNCC2)c1ccccc1 3817044 RGAFJFZSGZDVCJ-UHFFFAOYSA-N 302.399 2.176 0 1 DEAF CC1(C)[C@@H]2CC[C@]1(C)[C@H](O[P@@](=O)(O)OP(=O)(O)O)C2 100199346 VZPAJODTZAAANV-NQMVMOMDSA-N 314.211 2.428 0 1 DEAF in-vitro CCOc1ccc(-n2nc(C)c(CC(C)=O)c2C)cc1C(N)=O 65394344 FVMKXLFPRPHQDW-UHFFFAOYSA-N 315.373 2.118 0 1 DEAF O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc21 13462690 AQDZAHJUWYRHGM-INIZCTEOSA-N 305.337 2.461 0 1 DEAF biogenic,in-vitro CCOC(=O)[C@]12C(=O)OCC=C1CO[C@@H]2c1ccc(Cl)cc1 71332790 JTURMADTTUEYJL-CJNGLKHVSA-N 322.744 2.444 0 1 DEAF O=S1(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 72122905 ZHWOIEBURCMRLM-UHFFFAOYSA-N 304.371 2.129 0 1 DEAF COc1ccc(-n2[nH]c3c(=O)[nH]c4ccccc4c3c2=O)cc1 136642288 MCNJCVRILYQVTA-UHFFFAOYSA-N 307.309 2.169 0 1 DEAF Cc1cnc(N2CCOCC2)nc1NCCc1cccc(F)c1 82202281 WVHHQSWFLRDHKL-UHFFFAOYSA-N 316.380 2.415 0 1 DEAF O=C(C1CCCCC1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1 96081521 DAPYHKUVJXHPLK-JKSUJKDBSA-N 314.433 2.342 0 1 DEAF CCN1C(=O)CC[C@H]1C(=O)NCc1c(F)ccc(F)c1Cl 95565315 XRFXHMBJABBSAV-NSHDSACASA-N 316.735 2.245 0 1 DEAF CC[C@@H](C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12 95576902 LVFMVYMRLFXZPP-SECBINFHSA-N 311.349 2.481 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@H]1N(C)C2 253634248 RQOGVFZHGMQLBX-BIGNPOOSSA-N 323.824 2.143 0 1 DEAF COc1ccc(C(=O)N2CCN(C(=O)C(C)(C)C)C[C@@H]2C)cc1 653834940 BVGISGJVXWKLJP-ZDUSSCGKSA-N 318.417 2.414 0 1 DEAF COc1ccc2c(c1)-c1nc3nc(O)nc(O)c3cc1CCO2 587563394 SHBTWYNHRXNGAI-UHFFFAOYSA-N 311.297 2.047 0 1 DEAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CCOC3)[nH]c2c1 586912566 HMNBFFOHINOPHR-LLVKDONJSA-N 323.418 2.097 0 1 DEAF CC(C)c1nn(C)c2c1[C@@]1(C[C@H](N)c3cc(F)ccc31)NCC2 962923263 YPTMORCPLYZPHG-KSSFIOAISA-N 314.408 2.475 0 1 DEAF O=c1[nH]c(Nc2cccc(CC(F)(F)F)c2)nc2[nH]cnc12 5542909 LYMSMIVPXNLRNH-UHFFFAOYSA-N 309.251 2.495 0 1 DEAF O=C(C[C@@H]1NS(=O)(=O)O[C@H]2CCCC[C@@H]12)c1ccccc1 12473006 PQGYLLIOELUVFT-YDHLFZDLSA-N 309.387 2.051 0 3 DEAF CN(C)CCNC(=O)C1=C(Cc2cccnc2)c2ccccc2C1 13493505 ZFMAFQYIPBPWQJ-UHFFFAOYSA-N 321.424 2.312 0 1 DEAF O[C@@H]1CCC[C@@H]1Nc1nc(-c2ccncc2)nc2cnccc12 1857550269 KLRVBQBFDCULDA-DZGCQCFKSA-N 307.357 2.412 0 1 DEAF CC(C)C(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1 1857649914 FWXSIDOZNKTNTP-ZDUSSCGKSA-N 313.405 2.041 0 1 DEAF CC1(C)Nc2ccccc2-c2nnc(SCC(=O)O)nc2O1 89381 NDCWRSWSUQFFNB-UHFFFAOYSA-N 318.358 2.256 0 1 DEAF CC(=O)N1CC=C[C@@]1(CC(C)C)C(=O)NCc1ccc(C)o1 7992714 PXDBWGJRACGUGU-QGZVFWFLSA-N 304.390 2.407 0 1 DEAF Fc1ccc(Cn2nnnc2CN2CCc3ccccc3C2)cc1 20120911 SLFDFJFMZDAKGZ-UHFFFAOYSA-N 323.375 2.419 0 3 DEAF CCC1(CC)OC(NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)=NC1=O 101139333 QVDODAJUSLKUNG-CPWXYTRJSA-N 306.406 2.131 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N1Cc2ccccc2[C@H]1C(=O)O 29562353 AGUASHNUCSCZGU-RNCFNFMXSA-N 307.371 2.070 0 1 DEAF CCC(=O)N1CC[C@@]1(C)C(=O)NCc1ccccc1SC 61907786 ALPBZBZCGGOIOR-INIZCTEOSA-N 306.431 2.426 0 3 DEAF O=C(c1cccc(F)c1)N1C[C@H]2C(c3cccnc3)=NO[C@H]2C1 74378557 WJZODOHHFKWKEW-CABCVRRESA-N 311.316 2.096 0 3 DEAF NC(=O)COc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 143348600 QXQUVMCSXVGFJS-OAHLLOKOSA-N 323.270 2.329 0 1 DEAF Cc1cncn1CCCNC(=S)Nc1ccc2cn[nH]c2c1 96271490 LVAVJTDZIAHWRV-UHFFFAOYSA-N 314.418 2.445 0 1 DEAF Cn1ncc2c1[C@@H](COCC1CC1)CN(Cc1nccs1)C2 96086902 BOQXRTDAUAURIL-CQSZACIVSA-N 318.446 2.403 0 1 DEAF COc1cc(N2CCN(c3cnccc3C3CC3)C2=O)ncn1 144125013 QYKNWBRADIHJIL-UHFFFAOYSA-N 311.345 2.204 0 1 DEAF COc1cc(C=O)c(OCc2cnccc2-c2cn[nH]c2)cn1 146183624 SSPZEYPEYPTHPO-UHFFFAOYSA-N 310.313 2.267 0 1 DEAF Cc1nc(N2CCC[C@@H](CO)C2)c2c(n1)[nH]c1ccc(O)cc12 653631611 JLYKCTRUZIRPNS-LLVKDONJSA-N 312.373 2.334 0 1 DEAF Oc1nc(O)c2ccc(-c3ccc(-n4cccn4)cc3)nc2n1 587558949 VKDBTFHPVSNNQF-UHFFFAOYSA-N 305.297 2.289 0 1 DEAF Cc1ccc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2c1 586930422 SLQYAUZKTCVKTM-UHFFFAOYSA-N 315.398 2.304 0 1 DEAF Cc1ccnc2[nH]c([C@H](C)Sc3nc(N)cc(O)n3)nc12 586963181 XXSOUTBRLXFRTC-ZETCQYMHSA-N 302.363 2.197 0 1 DEAF O=S1(=O)CCC[C@@]2(C1)c1ccc(F)cc1C[C@H]1CCCN12 963113541 UPWHBAGSULVCQP-GDBMZVCRSA-N 309.406 2.250 0 1 DEAF COC(=O)c1ccc(-n2sc3ncccc3c2=O)c(OC)c1 13738547 GLJYGDPFVMMWQH-UHFFFAOYSA-N 316.338 2.242 0 1 DEAF NC(=O)c1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1 13764188 OFLWRNCEFSGWJL-UHFFFAOYSA-N 313.386 2.234 0 1 DEAF CCCn1c(=O)c2[nH]c(-c3ccsc3)nc2n(CCC)c1=O 13821365 WITRDKMTFSMTLT-UHFFFAOYSA-N 318.402 2.435 0 1 DEAF CC(C)NC(=O)N1C[C@H](F)[C@H](OCc2nc3ccccc3o2)C1 2356302508 XFAFEHLCNKKYRQ-SMDDNHRTSA-N 321.352 2.485 0 1 DEAF O=C1c2cc3c(cc2N[C@@H](c2ccccc2F)[C@H]1O)OCO3 1861908 VRYVHYNUXXKSBQ-GOEBONIOSA-N 301.273 2.265 0 1 DEAF COc1cc(-c2cc3nc(C)cc(O)n3n2)cc(OC)c1OC 100956600 ATTOUZDSRAUIFN-UHFFFAOYSA-N 315.329 2.436 0 1 DEAF CCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 27424271 SDMGGRJHNTZALC-ZBFHGGJFSA-N 308.447 2.030 0 1 DEAF COc1cc2c(cc1OC)[C@@H]([C@H]1C=C(C)C(=O)O1)N(C)CC2 26576725 QHTZKKALFSBVCU-CVEARBPZSA-N 303.358 2.105 0 1 DEAF CC[C@H](C(N)=O)N1C[C@H](c2ccccc2C(F)(F)F)CC1=O 34041410 PNEZPRIKYVUDIR-BXKDBHETSA-N 314.307 2.285 0 1 DEAF CC(=O)O[C@@H]1C=C2CCN(C)[C@@H]2[C@@H](c2ccccc2C(=O)O)C1 13403519 GSIMSPGRWYRESN-XYPHTWIQSA-N 315.369 2.434 0 1 DEAF biogenic C=C(c1ccccc1OC[C@@H](O)CNC(C)C)n1cccn1 40466975 SEFIDNYXHCEDOB-HNNXBMFYSA-N 301.390 2.140 0 1 DEAF CC(=O)Nc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)c1 195415357 LYDHQTQMTPXRTF-FIXIBIHLSA-N 314.341 2.106 0 1 DEAF O=C(NCC[C@H]1CC(c2ccc(O)c(F)c2)=NO1)C(F)(F)F 43015870 UCWRVTGTONITDZ-QMMMGPOBSA-N 320.242 2.093 0 1 DEAF COc1cc(O)cc(C(=O)O)c1C(=O)Cc1ccc(O)cc1 238748526 YKTSFZVEYRHLLQ-UHFFFAOYSA-N 302.282 2.230 0 1 DEAF CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)/C=C\c3ccccc3)C[C@H]1N2 253637665 CCOMGSUMGPUTGC-QXJDLEEBSA-N 315.369 2.068 0 1 DEAF Cc1[nH]c(/C=C2\C(=O)Nc3ncc(F)cc32)c(C)c1C(=O)O 473247928 JRIAFPUSLPZLRC-WMZJFQQLSA-N 301.277 2.357 0 1 DEAF CC1CCC(NS(=O)(=O)Cc2nc3ccc(O)cc3[nH]2)CC1 586952986 PAXAMVZQCNFLHO-UHFFFAOYSA-N 323.418 2.267 0 1 DEAF Nc1c(O)cccc1-c1[nH]c2cccc(F)c2c1[C@@H](N)C(=O)O 587634873 AHSVGJFZJULPKF-CQSZACIVSA-N 315.304 2.346 0 1 DEAF C[C@H](c1nc2c(S)nc(S)nc2[nH]1)n1cc(Cl)cn1 587082322 OKXXGLTWDMOVKB-SCSAIBSYSA-N 312.811 2.390 0 1 DEAF COC(=O)Nc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1 587243841 BSYTYKZUMQJIDT-UHFFFAOYSA-N 317.330 2.193 0 1 DEAF COc1ccc2nc(-c3ccccc3)c(=O)n(CC(=O)O)c2c1 1772650698 JWYITIKZYHEVDC-UHFFFAOYSA-N 310.309 2.157 0 1 DEAF O=C(O)[C@@]12COCC=C3CN(CC[C@@H]31)Cc1c2[nH]c2ccccc12 13360115 YWAOVZZOCSQMHP-KXBFYZLASA-N 324.380 2.282 0 1 DEAF COc1ccc(-c2cn3c(O)nc4c(c3n2)CN(C)CC4)cc1 13492067 NNBCDUZYWDRFPK-UHFFFAOYSA-N 310.357 2.098 0 1 DEAF O=C(O)Cn1c(=O)c(CCc2ccccc2)nc2ccccc21 169342608 KKYSRYOXKJEAHG-UHFFFAOYSA-N 308.337 2.266 0 1 DEAF Nc1nc(-c2ccco2)nc2sc(CN3CCOCC3)cc12 118602183 WKCYYQAUFYIEID-UHFFFAOYSA-N 316.386 2.366 0 1 DEAF CC(=O)S[C@@H](C)C(=O)N1Cc2ccccc2C[C@@]1(C)C(=O)O 27871242 VMOXTPQKGHEVEK-QFYYESIMSA-N 321.398 2.083 0 1 DEAF CC(C)N1C(=O)[C@@H](C)Oc2ccc(C3=NNC(=O)C[C@H]3C)cc21 27309891 XMIDPHDHXKOIDZ-GHMZBOCLSA-N 315.373 2.069 0 1 DEAF C[C@@H]1NC(=O)c2ccccc2-n2c1nc1cc(F)ccc1c2=O 36389167 HZJNVZVBFJMZIQ-VIFPVBQESA-N 309.300 2.329 0 3 DEAF CO[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccc(O)cc1 45386225 FDAAAWXFSPYQKE-KRWDZBQOSA-N 315.369 2.014 0 1 DEAF CCC[C@H](C)Oc1ncnc2c1ncn2[C@@H]1CC[C@H](CO)O1 40487387 ALLVIYXPTATQST-TUAOUCFPSA-N 306.366 2.064 0 1 DEAF O=C(Cc1cccnc1Cl)N[C@H]1CCOc2ncccc21 146682475 CBVMXLYYCVUPMF-LBPRGKRZSA-N 303.749 2.313 0 1 DEAF CC(C)N1CCN(Cc2ccccc2Cl)C[C@H]1C1=NCCN1 253641038 OBKIGGDUFSSLNW-INIZCTEOSA-N 320.868 2.236 0 1 DEAF Nc1cccc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1C(=O)O 587248103 CXOZXXSCDQYWGS-UHFFFAOYSA-N 315.260 2.348 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@@H]2[C@H]3C[C@@H]4[C@H]5[C@H]3[C@@H]1[C@@H]5C(=O)[C@@H]42 587407922 LXFNVVBZTPGUNE-LIGCPMSISA-N 321.376 2.238 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(CCCc4c1cnn4C)[C@@H](C2)C3=O 587429857 BISHPPSLVLHALZ-SGTLLEGYSA-N 310.353 2.408 0 1 DEAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2cnc(Cl)cc2O)N1 962897938 LXSSDEQQMMRSOH-IINYFYTJSA-N 322.723 2.268 0 1 DEAF O=C(N[C@H]1CCc2ccccc21)[C@@H]1CCCN(c2cnccn2)C1 6746742 NUWBVQGOFNGLEF-WBVHZDCISA-N 322.412 2.497 0 1 DEAF CC(=O)Nc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)cc1 101078038 ZFURNLHIJVEJAT-FIXIBIHLSA-N 314.341 2.106 0 1 DEAF Cn1s/c(=N\Cc2ccccc2)n(Cc2ccccc2)c1=O 29124271 PZFNXYAXIBSSSL-VLGSPTGOSA-N 311.410 2.398 0 1 DEAF CC(C)c1ccc(NC(=O)C[C@H]2NCC(C)(C)OC2=O)cc1 117785249 LWPITVPZDJICJI-CQSZACIVSA-N 304.390 2.432 0 1 DEAF CNC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 115737462 RMDGDCHEMHTCTH-SKDRFNHKSA-N 303.189 2.017 0 1 DEAF NS(=O)(=O)c1ccc(-c2nnc(C3CCCCC3)o2)cc1 1911585626 WBAWCCXABAWXMA-UHFFFAOYSA-N 307.375 2.432 0 1 DEAF Cc1cc(NCCCc2ccnc(Cl)c2)c2n[nH]c(=O)n2c1 96907533 MFVIYYFPUOHHSN-UHFFFAOYSA-N 317.780 2.424 0 1 DEAF COCCNc1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1 96928140 RVAPVOXFCTVDQA-UHFFFAOYSA-N 302.313 2.294 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3nn[nH]n3)cc1)O2 587395321 AWORJEOQQJVOTN-OAHLLOKOSA-N 321.340 2.464 0 1 DEAF O=C(O)c1ccccc1/C=C/c1nc2c(O)nc(S)nc2[nH]1 586880168 OJOYPSIIFLZBDK-AATRIKPKSA-N 314.326 2.216 0 1 DEAF Cc1ccc(OC[C@@H](O)CNCCOc2ccccc2)cc1 169336825 KVXIUDTUGVWUQN-INIZCTEOSA-N 301.386 2.403 0 1 DEAF COc1ccc(-c2nc3nc(N)nc(N)c3[nH]2)c2ccccc12 5889119 ROWVTKSVAKQZPC-UHFFFAOYSA-N 306.329 2.346 0 1 DEAF Cc1cccc2c1cc(C(N)=O)n2Cc1cccc(C(=N)N)c1 3815853 KTVGWGLYHOORAU-UHFFFAOYSA-N 306.369 2.381 0 1 DEAF Cc1cc2c(cc1S(=O)(=O)NC1CCCCC1)OCCN2C 6792128 JTQBVEMBPNNWAQ-UHFFFAOYSA-N 324.446 2.435 0 1 DEAF COc1ccc2nc3n(c2c1)[C@H](CNCc1cccnc1)COC3 2356302054 KTQPEVOTYXFPGD-CQSZACIVSA-N 324.384 2.301 0 1 DEAF CC(C)(C)[C@H]1CC[C@H](N2CCOc3ncnc(N)c3C2=O)CC1 101693102 IYJJMAZMGOHZMR-TXEJJXNPSA-N 318.421 2.498 0 1 DEAF COc1ccc(O)cc1NC(=O)NC1C[C@H]2CC[C@H](C1)N2C 100807262 PCDXJHWWEUVUFX-VXGBXAGGSA-N 305.378 2.148 0 1 DEAF COC(=O)CCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 26025477 SMINXZWOXFIYFV-LCFDYFRESA-N 311.378 2.241 0 1 DEAF COC(=O)CCc1nc(=O)c2ccccc2n1-c1ccccc1 27651099 NYQVIJVGPQIMEC-UHFFFAOYSA-N 308.337 2.491 0 1 DEAF COc1ccc2[nH]c(-c3ccc([S@](C)=O)cc3OC)nc2n1 26296206 HWFHWYOCCBRIPF-JOCHJYFZSA-N 317.370 2.380 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@H]2C[C@H]1[C@H]3[C@@H]5O 2356632944 VBEQZFNVRMPLSM-ZMSLITLPSA-N 308.425 2.156 0 1 DEAF CC(=O)N[C@H]1CSCON2CCc3c([nH]c4ccccc34)[C@H]12 2356797864 ONUHVJOEDKXNBI-HOCLYGCPSA-N 317.414 2.208 0 1 DEAF CC(=O)c1ccc(N2CCN(C(=O)c3cscn3)CC2)cc1 63452125 NADDBHMEOBDRGY-UHFFFAOYSA-N 315.398 2.308 0 1 DEAF CC[C@H](C(N)=O)N1C[C@@H](c2ccccc2C(F)(F)F)CC1=O 34041412 PNEZPRIKYVUDIR-JOYOIKCWSA-N 314.307 2.285 0 1 DEAF CCCCN1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C1 45364298 JMVVFKZGYWRGHA-HNNXBMFYSA-N 318.417 2.245 0 1 DEAF CCCCNC(=O)CNC(=O)c1coc(-c2ccc(C)cc2)n1 82072102 NHKVWAHGPIFBJY-UHFFFAOYSA-N 315.373 2.296 0 1 DEAF COc1cc(C(=O)OC[C@@H]2CCN3CCC[C@H]23)cc(OC)c1O 85882861 CPGPVAIXENBPDT-WCQYABFASA-N 321.373 2.051 0 1 DEAF O=C(Cn1cc(-c2cccc(F)c2)nn1)NCc1ccccc1 473149197 JAZLEPVTWCWFMM-UHFFFAOYSA-N 310.332 2.401 0 1 DEAF O=C(CCc1ccccc1)c1nc2c(O)nc(S)nc2[nH]1 587954459 VULMEZWEMWJSHV-UHFFFAOYSA-N 300.343 2.163 0 1 DEAF COC(=O)c1cc2nc([C@@H](O)c3ccccc3Cl)[nH]c2cn1 587059501 REYKVPFSRIXHPK-ZDUSSCGKSA-N 317.732 2.480 0 1 DEAF COC(=O)Nc1ccc(-c2nc3nc(Cl)c[nH]c-3n2)cn1 587245244 QYSRJVRRIQHDII-UHFFFAOYSA-N 304.697 2.198 0 1 DEAF Nc1cc2[nH]c(-c3ccc(F)c(Br)n3)nc2cn1 587155414 LKFPVIZFNOVMIW-UHFFFAOYSA-N 308.114 2.504 0 1 DEAF COC(=O)c1ccc([C@@H]2NCCc3c2c(C(C)C)nn3C)o1 962923296 YQYJFHKPQUXZDX-HNNXBMFYSA-N 303.362 2.158 0 1 DEAF CC1CCN(C(=O)[C@@H](N)CCNCc2ccc(Cl)cc2)CC1 13561262 AEKARRVRNOFTQD-INIZCTEOSA-N 323.868 2.406 0 1 DEAF COc1cc(COC(=O)c2cn[nH]c2)cc(N2CCCC2)c1 1857578530 VZEZRBYPLMQPHQ-UHFFFAOYSA-N 301.346 2.376 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)CC[C@@H]2[C@H](C=C1CO)OC(=O)[C@@H]2C 2356462203 JPWORBJNDSGDOJ-CAPXZKIUSA-N 308.374 2.145 0 1 DEAF CCCC(=O)OC[C@@H](C)[C@H]1CN(C(=O)c2ccccc2)C1=O 26376449 QNCDHAMDFDBDPB-TZMCWYRMSA-N 303.358 2.265 0 1 DEAF COc1ccc2c(c1)c1c(=O)oc(=O)[nH]c1n2Cc1ccccc1 28095778 RQWJTNSRZKPZNR-UHFFFAOYSA-N 322.320 2.493 0 1 DEAF O=C1[C@@H]2CCCN2C(=O)N1CCCCNCCc1ccccc1 73197604 VCHWYZPDSCQHQI-INIZCTEOSA-N 315.417 2.026 0 1 DEAF CCc1ccc(C2=[N+]([O-])c3c(N)nc(SC)nc3C2=O)cc1 45390727 YANKYXOGEVOTSO-UHFFFAOYSA-N 314.370 2.171 0 1 DEAF COc1c2c(nc3c4c(ccc13)OCO4)OC(C)(C)[C@H](O)C2 14682491 YQLAEXHOVHTUNV-LLVKDONJSA-N 303.314 2.047 0 1 DEAF biogenic CC[C@H](C)C[C@@H]1C(=O)N[C@H]([C@H](O)c2c[nH]c3ccccc23)N1C 86029022 GTDFXRKUIBRIBP-QYHDQYMBSA-N 315.417 2.394 0 1 DEAF O=C(Nc1nccn1Cc1ccc(Cl)nc1)C(F)(F)F 40421012 AROIDUHNTGGAGH-UHFFFAOYSA-N 304.659 2.481 0 1 DEAF Cc1cnc(N2CCC[C@@H](C(N)=O)C2)nc1NC1CCCCC1 82203288 NERQLPFGEZRXLE-CYBMUJFWSA-N 317.437 2.231 0 1 DEAF CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](C)[C@H]21 84707964 QGKCXGBLQBZVNB-IQZDNPOKSA-N 302.462 2.456 0 1 DEAF CC(C)Cc1ccc([C@@H](C)C(=O)OCON[N+](=O)N(C)C)cc1 379420255 HZDMQPZRUKSBFL-CYBMUJFWSA-N 324.401 2.181 0 1 DEAF COC(=O)c1ccnc2[nH]c(C(F)(F)c3ccccn3)nc12 587090471 QWNPVXALVMBPPJ-UHFFFAOYSA-N 304.256 2.280 0 1 DEAF Nc1cc2nc([C@H](O)c3ccc(Br)cc3)[nH]c2cn1 586996314 DVDYPHRAKVRWHJ-GFCCVEGCSA-N 319.162 2.384 0 1 DEAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccnc2[nH]1 587194827 YFCJEWNYKZXSCM-LBPRGKRZSA-N 319.409 2.475 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1ccc(C(=O)O)o1)[C@@H](C2)C3=O 587456778 YBPWDFZZBMWLHC-VFZGTOFNSA-N 300.266 2.475 0 1 DEAF NC(=O)c1ccc2nc([C@@]3(N)C[C@@H]3c3ccccc3F)[nH]c2c1 587156080 LPFFTDKDSCCBHI-PIGZYNQJSA-N 310.332 2.142 0 1 DEAF CN1C(=O)C[C@H]2CN[C@@]3(CCc4ncc(O)cc43)c3cccc1c32 963038617 WTOAFUZANPZZQY-WLRWDXFRSA-N 321.380 2.030 0 1 DEAF COc1ccc2c(c1)[C@]1(CSC[C@@H]1C(N)=O)N(C(C)C)CC2 962090596 LTYORMWQWFKDDT-WBVHZDCISA-N 320.458 2.005 0 1 DEAF Cc1ccccc1C(=O)N[C@@H]1[C@H](c2ccccc2)C[C@@H](O)[C@@H]1O 2356286915 SKIFVFWVFBVSMY-MLHJIOFPSA-N 311.381 2.003 0 1 DEAF COc1ccc(-c2noc([C@H](C)NC(C)=O)c2C(=O)O)cc1 2356715510 ZBGLNLSGLMZJMR-QMMMGPOBSA-N 304.302 2.246 0 1 DEAF CCOC(=O)c1c2c(c3[nH]c4ccccc4c3c1O)C(=O)NC2=O 40866914 FXMIYOZKPWMNLI-UHFFFAOYSA-N 324.292 2.087 0 1 DEAF NC(=O)c1cccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c12 586909619 YWRNXFPPELCQME-SECBINFHSA-N 309.325 2.243 0 1 DEAF CN(C)CCOc1ccc2nc(C[S@@](=O)CC3CC3)[nH]c2c1 586958487 HHTLZQMWCWSPMW-QFIPXVFZSA-N 321.446 2.162 0 1 DEAF CCO[C@H](C)c1nc(C)c(-c2nc3c(O)nc(N)nc3[nH]2)s1 587015047 WJWHBIICOSQMSQ-ZCFIWIBFSA-N 320.378 2.170 0 1 DEAF Cc1[nH]nc2c1[C@H](c1ccc(F)cc1)c1c(O)nc(O)nc1O2 1772581769 NFNPCWXLKXEMGE-JTQLQIEISA-N 314.276 2.344 0 1 DEAF O=S(=O)(c1ccc(O)nn1)c1c(Cl)cccc1Cl 11536169 OTXVZGMQNJRLIN-UHFFFAOYSA-N 305.142 2.322 0 1 DEAF Cc1cc2c(c3c1[C@H](CO[N+](=O)[O-])OC3=O)CC(C)(C)[C@@H]2O 13328466 HVJDEJYLRLTEDM-GXFFZTMASA-N 307.302 2.031 0 1 DEAF biogenic COc1ccccc1[C@H](Cc1ccccc1)N(CCO)CCO 169317932 WKMZLPSNLUNTDB-SFHVURJKSA-N 315.413 2.266 0 1 DEAF O=c1cc(Nc2ccc(-c3ccccc3O)cc2)nc(O)n1O 1857565428 AHXMHRUMMWVBGD-UHFFFAOYSA-N 311.297 2.302 0 1 DEAF COc1ccc(NC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1 4979676 QSUBLOSXEHSKHX-TYNCELHUSA-N 301.342 2.389 0 1 DEAF CC[C@@H]1C(Cc2cccc(C)c2)=C(N(C)CCO)C(=O)N[C@H]1C 100082114 XBHXUZVSEVBCGV-HOCLYGCPSA-N 316.445 2.260 0 1 DEAF COc1ccc(-c2cc(-c3ccnc(N)c3)nc(=O)[nH]2)c(OC)c1 40979570 UUEWATVPXXDQHN-UHFFFAOYSA-N 324.340 2.098 0 1 DEAF O=c1ccn(CCCCCOc2ccc(Cl)cc2)c(=O)[nH]1 96906996 ILOUIKCGFGJTKX-UHFFFAOYSA-N 308.765 2.439 0 1 DEAF COC(=O)c1ccc2[nH]c(-c3cc(Cl)c(OC)cn3)nc2n1 587065148 VJLPFZPRPLVWBU-UHFFFAOYSA-N 318.720 2.469 0 1 DEAF Nc1cc2nc(-c3ncc(Br)cc3F)[nH]c2cn1 587158015 UDRRYLFKCDWIOS-UHFFFAOYSA-N 308.114 2.504 0 1 DEAF COc1ccc(CNC(=O)COC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)cc1 169364111 KTTVWAHNHWBAHY-LZWOXQAQSA-N 315.369 2.067 0 1 DEAF O=c1cc(Nc2ccc(-c3cccc(O)c3)cc2)nc(O)n1O 1857560861 PQERXFZNWACUBH-UHFFFAOYSA-N 311.297 2.302 0 1 DEAF C[C@@H](C(=O)N1CCCC1)N(C)C(=O)CCCc1ccccc1 1857601841 GRMQBHLLBKYGTF-HNNXBMFYSA-N 302.418 2.479 0 1 DEAF CCOC(=O)N1CCc2cc(OC)c(OC)c3c2[C@H]1CC3=O 1620172 JGYRDCDLJVCFQP-SNVBAGLBSA-N 305.330 2.346 0 1 DEAF COc1ccc(-c2nnc3c([n+]2[O-])C(C)(C)OC3(C)C)cc1 27554248 RCDPRCLWWKNNTC-UHFFFAOYSA-N 301.346 2.286 0 1 DEAF NC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12 114348046 MTPDPEHTPPGPLH-UHFFFAOYSA-N 322.324 2.070 0 1 DEAF O=C(O)c1ccc2[nH]cc(C(=O)Nc3ccccc3)c(=O)c2c1 28470233 OEIMWMZAMLYAQF-UHFFFAOYSA-N 308.293 2.479 0 1 DEAF CN1CCCc2c1c1cc(OC3CCNCC3)ccc1[nH]c2=O 118734535 PRXOOQHIBYMXDR-UHFFFAOYSA-N 313.401 2.041 0 1 DEAF C[C@H]1[C@@H]2C(=O)c3ccc(C(N)=O)cc3[C@]1(C)CCN2CC1CC1 101187454 UZBPHRWPBOWFLU-YARKZXGKSA-N 312.413 2.360 0 1 DEAF Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1 28002508 MRGDOUHBVUXFDS-UHFFFAOYSA-N 319.450 2.410 0 1 DEAF COc1ccc([C@@]2(O)CC(=O)c3c(O)cc(OC)cc3O2)cc1 2356573458 NWGPJTBQCHRIMP-QGZVFWFLSA-N 316.309 2.220 0 1 DEAF C[C@@H](C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)[S@](=O)c1ccccc1 38540712 AIOAECAXKJDCSC-KAFGUPKYSA-N 321.442 2.351 0 1 DEAF Cc1cnc(N2CCOCC2)nc1NCCc1ccc(F)cc1 82202279 SPDJDXCFENJGTO-UHFFFAOYSA-N 316.380 2.415 0 1 DEAF Ic1ccc([C@H]2C[C@H]3CC[C@H]2N3)cn1 253633063 HFZMLKBIAFLYRM-OPRDCNLKSA-N 300.143 2.294 0 1 DEAF Nc1cccc(C(=O)O)c1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587248772 VWQVHZYXYWGPSE-ZDUSSCGKSA-N 311.301 2.234 0 1 DEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(N)=O)N1 587745269 DYWUSSWKSCLNLO-WPPNPWJKSA-N 315.186 2.213 0 1 DEAF CC(=O)c1cc(-c2ccc3c(O)nc(O)nc3n2)c(C)nc1C 587557674 LTZOVPDKKIVXIR-UHFFFAOYSA-N 310.313 2.317 0 1 DEAF O=C1CCc2cc3nc([C@@H](O)c4cccc(O)c4)[nH]c3cc2N1 586891007 MEUXQSZAGHBBLQ-INIZCTEOSA-N 309.325 2.235 0 1 DEAF Oc1nc(O)c2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2n1 587152978 UCJWNARGNAVKLJ-RQJHMYQMSA-N 304.256 2.313 0 1 DEAF CCOCCOCCO[P@@](=O)([N@]1CC1(C)C)[N@@]1CC1(C)C 1857534404 SBQJVJXSYQPLFJ-JIPZTSHUSA-N 320.370 2.353 0 1 DEAF C[C@@]1(CC(=O)O)c2nc(O)c(O)nc2-c2cccc(Cl)c21 13558300 LEGHQECZLSZOBA-AWEZNQCLSA-N 306.705 2.302 0 1 DEAF O=C(OCc1cn(Cc2ccccc2F)nn1)N1CCCC1 203463199 LXLTVHRXHQMETE-UHFFFAOYSA-N 304.325 2.198 0 3 DEAF CNC(=O)c1ccc2[nH]nc(Cc3ccc4c(cnn4C)c3)c2c1 584617986 ZKGWDQMQMQRGLJ-UHFFFAOYSA-N 319.368 2.400 0 1 DEAF C[C@H]1Cc2cccc(OC[C@H](O)CN3CCCCC3)c2C1=O 28637015 YFQWLKUHQPTVJL-DZGCQCFKSA-N 303.402 2.287 0 1 DEAF CCCn1c(=O)c(NCc2ccccc2)c2n(c1=O)[C@H](C)CN2 82211212 JQYAKFMYXTXSHQ-GFCCVEGCSA-N 314.389 2.019 0 1 DEAF CC[C@]12CCc3[nH]c4ccccc4c3CCN(C[C@@H](O)[C@H]1O)C2 238756458 ZSUCJMHAYACYKO-GUDVDZBRSA-N 314.429 2.090 0 1 DEAF CC1(C)Cc2n[nH]c(=O)c3cccc4c3c2c(n4C[C@H]2CO2)C1 146750984 CHUANYXVPMSWFM-JTQLQIEISA-N 309.369 2.401 0 1 DEAF COc1ccc(CC(=O)N[C@@H]2COc3ncccc32)c(F)c1 146776204 NZUMKVSBPUVRJF-CQSZACIVSA-N 302.305 2.022 0 1 DEAF O=c1cc(OC[C@H](O)CN2CCCCC2)c2ccccc2o1 299863522 PIOATJSCBBVYKV-CYBMUJFWSA-N 303.358 2.019 0 1 DEAF COc1cccc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586967070 UDXJPYSRLBYJJP-UHFFFAOYSA-N 304.331 2.065 0 1 DEAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2c(O)ncnc2[nH]1 586915502 DSCMLQVEDGQEOO-PIGZYNQJSA-N 324.340 2.275 0 1 DEAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1c(N)nc(N)nc1O 963230445 PLDPJZCNEWDMHZ-HZMBPMFUSA-N 313.405 2.093 0 1 DEAF CN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O 13858444 YIVDMZRTALDUMH-UHFFFAOYSA-N 320.396 2.412 0 1 DEAF CC(C)CCn1c(O)nc2cn(-c3ccc(F)cc3)c(=O)n21 1857581049 VVVFJKKPUAFOIB-UHFFFAOYSA-N 304.325 2.178 0 1 DEAF O=C(CCSc1nnc(-c2ccccc2)o1)N1CCOCC1 386069 QZVDGKURPMVWHY-UHFFFAOYSA-N 319.386 2.078 0 3 DEAF Cc1nc(SCC(=O)c2cccs2)nc(O)c1CCO 100982729 KXEPAXBJCQKTPV-UHFFFAOYSA-N 310.400 2.062 0 1 DEAF CO[C@H](c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@H](O)C(=O)N1C 100772311 MNNOPIIJDXUZST-WNRNVDISSA-N 311.381 2.359 0 1 DEAF endogenous,in-man COc1ccccc1C1=C(N(C)c2ccccc2)C(=O)NC1=O 27712847 URQXFFFXRQDQAN-UHFFFAOYSA-N 308.337 2.199 0 1 DEAF CC(=O)N1C(=O)[C@@H](C)[C@H]2[C@@H](C(=O)OCc3ccccc3)CC[C@@H]21 27520624 SINGVCQPRCXOSF-DDWPSWQVSA-N 315.369 2.149 0 1 DEAF CCN[C@@H](C)CN1CCc2c(c(=O)oc3cc(OC)ccc23)C1 27743768 FIDIFVKVYKDSCW-LBPRGKRZSA-N 316.401 2.158 0 1 DEAF CC[C@H](C)C(=O)C(=O)NCCc1c[nH]c2ccc(OC)cc12 28767282 KFYFEEBAAWFFIM-NSHDSACASA-N 302.374 2.450 0 1 DEAF CC[C@H](C)C=CC=CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1C(=O)[C@H](C)O 2356800503 RBCFKTXLZIMHEF-VGTAHMJBSA-N 320.429 2.175 0 1 DEAF CCOC(=O)Cc1c(C)c2ccc(OC)c(OC)c2oc1=O 14773886 HJLDLVBUBSQMEG-UHFFFAOYSA-N 306.314 2.224 0 1 DEAF biogenic CCOCCOC(=O)c1c(CC)nn(-c2ccccc2)c1N 40953223 LAZJWMJRTKCDJT-UHFFFAOYSA-N 303.362 2.210 0 1 DEAF Nc1nn2c(=O)cc(-c3ccc(F)cc3)[nH]c2c1-c1ccccn1 653679902 COHWBXWXOUBUMN-UHFFFAOYSA-N 321.315 2.473 0 1 DEAF COc1cc(Cl)cc(C=O)c1OCc1nc2ncc[nH]c-2n1 587067413 YUTPMBIMBGTSKO-UHFFFAOYSA-N 318.720 2.358 0 1 DEAF Cn1nnc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1C(F)F 587128335 JXLUTTIUBGFBPK-UHFFFAOYSA-N 311.223 2.133 0 1 DEAF O=S1(=O)N=C(NC2CCCC2)Nc2cc(Cl)sc21 13491175 SEIUJUBQKCOMCO-UHFFFAOYSA-N 305.812 2.404 0 1 DEAF COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)[C@@H](O)C2 14642970 MWTVZZZJXLZCEN-WMLDXEAASA-N 318.325 2.152 0 1 DEAF endogenous,in-man CCS(=O)(=O)Nc1cc(-c2ccccc2)cn2c(C)nnc12 1857603846 SRSIMIYIOZXTPL-UHFFFAOYSA-N 316.386 2.466 0 1 DEAF C[C@@]12CC(=O)[C@]3(O)c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2=O 3902480 SFKWNXMCWYTYOQ-JFTQMJAMSA-N 300.354 2.100 0 1 DEAF NC(=O)CN1C(=O)C[C@@H](c2ccco2)Sc2ccccc21 4176160 BQYWFFZKMCCJEN-ZDUSSCGKSA-N 302.355 2.335 0 1 DEAF CC(=O)NCn1cc(-c2ccc(C3=CCOCC3)cc2)c(=O)o1 28459107 LGAIWOSOHAIQJF-UHFFFAOYSA-N 314.341 2.006 0 1 DEAF O=C(NC[C@@H]1CCCO1)c1noc2c1CCc1sccc1-2 21915575 AZFZVTOYEGZPEM-VIFPVBQESA-N 304.371 2.411 0 1 DEAF CSC(=S)NC=Cc1ccc(OS(=O)(=O)O)cc1 2356755483 PHAUGKSFNSKNHT-UHFFFAOYSA-N 305.402 2.076 0 1 DEAF CC[C@@H]1C=C(C(=O)N[C@H](C(=O)O)[C@H](C)CC)[C@@H]2CC[C@H](O)[C@H]2C1 2356795648 MICLDTZEBPLQFX-GMCZJSKOSA-N 323.433 2.345 0 1 DEAF CCCNC1=N/C(=C\c2ccc3c(c2)OC(F)(F)O3)C(=O)N1C 72110274 IQYDOSBKHLGWRO-YFHOEESVSA-N 323.299 2.177 0 1 DEAF OC[C@H]1Cc2cc3c(cc2O1)OC[C@@H]1c2ccc(O)cc2O[C@@H]31 95486009 VWAZLAYRGVPSQN-OMPKRAJASA-N 312.321 2.298 0 1 DEAF biogenic,in-vitro COc1cc2c3c(c1)O[C@](c1cnn(C)c1)(C(F)F)[C@@H](C2)C3=O 587422686 PZBJROAPTURAKZ-ZBEGNZNMSA-N 320.295 2.337 0 1 DEAF COc1ccc(OCc2cc(OC[C@@H]3CCCN3)no2)cc1 1857563753 JDOJVEOGXRAYFV-LBPRGKRZSA-N 304.346 2.393 0 1 DEAF C[C@@H]1CC=C(Nc2ccc(O)cc2)c2ncc(C(=O)O)c(=O)n21 100789223 YOQFYEYPHVKNTD-SECBINFHSA-N 313.313 2.065 0 1 DEAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1NC1CCCCC1 28370342 FMRHTPSNQQUHLD-UHFFFAOYSA-N 309.369 2.458 0 1 DEAF CC[C@@H](C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccccc1 28131342 BUAMQADURQVMDG-OCCSQVGLSA-N 304.394 2.041 0 1 DEAF CCC=CCC=C[C@H]1CC(=O)NCCCCN(C=O)CCCN1 2356747261 FLCIFMWYBHXPJG-KRWDZBQOSA-N 321.465 2.006 0 1 DEAF Cc1c(O)ccc2c(O)c(NC(=O)c3ccc[nH]3)c(=O)oc12 2356791608 ITNVYRYLOORHBK-UHFFFAOYSA-N 300.270 2.093 0 1 DEAF C[C@]1(CO)C(=O)C[C@]2(C)[C@@H]1CC[C@@]1(CO)c3cocc3CC[C@@H]12 2356825329 HCCYBSBHVCBOTO-ZPKKHLQPSA-N 318.413 2.460 0 1 DEAF Cc1cc(Cc2ccccc2)nnc1NCCN1CCOCC1 27620557 GXILOPDDHNQRMG-UHFFFAOYSA-N 312.417 2.120 0 1 DEAF CCC[C@@H](O)C[C@H]1Cc2cc(OC)c(OC)c(O)c2C(=O)O1 15248592 QBCACQPIGRTBHJ-GHMZBOCLSA-N 310.346 2.042 0 1 DEAF biogenic CCC(CC)Nc1nc(N2CCC(C(N)=O)CC2)ncc1C 82202962 IFLROFWTYJISMZ-UHFFFAOYSA-N 305.426 2.087 0 1 DEAF Cc1cnc(N2C[C@@H](C)O[C@H](C)C2)nc1NCc1ccccn1 82203406 NJIZYKVQNLRKJD-ZIAGYGMSSA-N 313.405 2.406 0 1 DEAF CCOC(=O)C[C@]1(CCOC)CC(=O)c2cc(C)cc(N)c2O1 587402232 WEAOOADXOKLUTC-KRWDZBQOSA-N 321.373 2.271 0 1 DEAF N=c1[nH]c2nc(/C=C/C(=O)Nc3ccccc3)nc-2c(Cl)[nH]1 587243405 DBHMJLPYNAPEDI-VOTSOKGWSA-N 314.736 2.022 0 1 DEAF CCCS(=O)(=O)N1CCC(c2nc3c(C)nccc3[nH]2)CC1 586953343 SKMAAIGJTISUEE-UHFFFAOYSA-N 322.434 2.186 0 1 DEAF C[C@]1(c2nc3ccnc(N)c3[nH]2)C=C(c2ccccc2F)NO1 587156066 LLKZNIRMAHLUFS-MRXNPFEDSA-N 311.320 2.470 0 1 DEAF CN1C(=O)C[C@H]2CN[C@](C)(c3cccnc3O)c3cccc1c32 963017377 CLGWPMCCOGYPFL-VOJFVSQTSA-N 309.369 2.104 0 1 DEAF O=C1C[C@@H](c2c[nH]c3cc(Br)c(F)cc23)C(=O)N1 1772587599 JRYOXPDUKRVFKK-LURJTMIESA-N 311.110 2.200 0 1 DEAF C[C@@H](c1ccc(F)cc1Cl)[C@H](N)C(=O)N1CC[C@H](F)C1 14948130 NNFVGMXCNGASIL-FWDPORAESA-N 302.752 2.480 0 1 DEAF COc1ccc(CCN(CCN(C)C)c2ccc(N)cn2)cc1 1857571376 HZENDWMUEKETLV-UHFFFAOYSA-N 314.433 2.283 0 1 DEAF OCCCNc1cc(-c2ccccn2)nc(-c2ccccn2)n1 1738340 HKYXJDAEQGHDRJ-UHFFFAOYSA-N 307.357 2.395 0 1 DEAF C[C@@H]1O[C@H](OCCCCCCCCCC(=O)O)[C@@H](O)C[C@@H]1O 2356345161 KRXDKQWKJIZPMU-YXWQFLTLSA-N 318.410 2.065 0 1 DEAF CCCN1C(=O)c2cc(C(=O)NC3CCCC3)ccc2[C@@H]1O 4940063 VKAJUJYHFVBSRA-INIZCTEOSA-N 302.374 2.216 0 3 DEAF aggregator CC(C)CCNC(=O)Cn1ncc2c3ccccc3nc-2c1O 103536073 BMKLFGXJZTZMDF-UHFFFAOYSA-N 312.373 2.404 0 1 DEAF CC(=O)NCn1cc(-c2ccc(-c3cncs3)cc2)c(=O)o1 28523007 NZYLEIXGFPOLML-UHFFFAOYSA-N 315.354 2.325 0 1 DEAF CCOC(=O)C1=C(Nc2ccccc2Cl)N=CN2CCN=C12 45320283 AARSIRSPEKSDHF-UHFFFAOYSA-N 318.764 2.283 0 1 DEAF O=c1[nH]c(-c2cccc(S(=O)(=O)NC3CCCC3)c2)cs1 263621288 YNSRHWKJAMIAPD-UHFFFAOYSA-N 324.427 2.324 0 1 DEAF in-vitro O=[n+]1[nH]c2c(F)cnn2c2cc(OCc3ccco3)ccc21 377825218 KYBUMSJVZWUKMP-UHFFFAOYSA-N 301.257 2.041 0 1 DEAF COC(=O)[C@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccco1 473135360 OJXDSRRTHMAVNJ-HZMBPMFUSA-N 300.314 2.408 0 1 DEAF NS(=O)(=O)c1cccc2nc(-c3ccoc3C3CC3)[nH]c12 586901560 MZDPXKBESOANJH-UHFFFAOYSA-N 303.343 2.348 0 1 DEAF N[C@H](Cc1cscn1)c1nc2cc3c(cc2[nH]1)OCCCO3 587029074 GRISDYNMLQXZPL-SNVBAGLBSA-N 316.386 2.423 0 1 DEAF COc1cncc(N)c1-c1nc2nccc(Br)c2[nH]1 587252891 RRHHYADYROOMDG-UHFFFAOYSA-N 320.150 2.373 0 1 DEAF CS(=O)(=O)/C=C\c1nc2cc(Br)c(F)cc2[nH]1 586927641 UYQATHJFPZXPJI-IHWYPQMZSA-N 319.155 2.480 0 1 DEAF c1ccc2c(NC3=NC[C@@]4(CN5CCC4CC5)O3)nccc2c1 1772654513 OTVFVXZAZCJJAE-SFHVURJKSA-N 308.385 2.497 0 1 DEAF CC(=O)Nc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1 1772650846 IETGNPWDJMSKGZ-UHFFFAOYSA-N 308.345 2.437 0 1 DEAF CCOC(=O)Cn1cc([C@H](O)c2ccc3ccccc3c2)nn1 1772599276 XDABLPWHUWHSKO-QGZVFWFLSA-N 311.341 2.076 0 1 DEAF CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2 13755884 HCJVWLPVQMYLOI-UHFFFAOYSA-N 313.357 2.197 0 1 DEAF Nc1ccc(-c2nc(N)nc(NC3Cc4ccccc4C3)n2)cc1 13800864 JNIZWDFFDOHTHN-UHFFFAOYSA-N 318.384 2.282 0 1 DEAF COc1cc2c(cc1O)CN1CCC3=CC[C@@H](OC(C)=O)[C@@H]2[C@@H]31 14660551 LSBMSYLHJUUWMU-KBAYOESNSA-N 315.369 2.334 0 1 DEAF biogenic,in-vitro CCSCCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@H]1C 169712616 KVVMWZXEMDXAJY-SKDRFNHKSA-N 313.419 2.457 0 1 DEAF N#CN1CC[C@@H](NC(=O)c2ccc(F)c(-c3ccncc3)c2)C1 1857552734 QDVVFAZLEFMOHY-CQSZACIVSA-N 310.332 2.173 0 1 DEAF CCOC(=O)[C@H](NC(=O)NCc1ccc(F)cc1)C(F)(F)F 1856221 ACOXBLKYCWQGBU-JTQLQIEISA-N 322.258 2.119 0 1 DEAF O=C(NCCc1ccccc1)[C@H]1CCCN(c2cnccn2)C1 6747232 UOFXDPSTLHQGSE-INIZCTEOSA-N 310.401 2.052 0 3 DEAF O=C(COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)NC1CCCCC1 101852663 NRJRFRNGIFUCEP-STQMWFEESA-N 321.417 2.374 0 1 DEAF Cc1ccc(S(=O)(=O)NC(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C3)cc1 101794905 OIVXUMQUGIRBLH-IHRRRGAJSA-N 320.414 2.195 0 1 DEAF Cc1ccc(S(=O)(=O)NC(=O)NC[C@H]2C[C@H]3C=C[C@H]2C3)cc1 101794910 OIVXUMQUGIRBLH-MELADBBJSA-N 320.414 2.195 0 1 DEAF CCOC(=O)[C@]1(C)CCCCCN1C(=O)c1snnc1C 61898692 MPGIBRSHQBMAGX-AWEZNQCLSA-N 311.407 2.185 0 3 DEAF O=[N+]([O-])/C=C1\N[C@H]2CCC[C@H]2CN1Cc1ccc(Cl)nc1 35079163 ABZKYAOUVJBGKY-MFJZSDPFSA-N 308.769 2.385 0 1 DEAF COC1=C2OC(=O)c3ccc4cc(OC)cc(c4c32)O[C@H]1O 15121601 SLLNICLXDLPKRQ-MRXNPFEDSA-N 300.266 2.045 0 1 DEAF biogenic Cc1cc(=O)cc2c3c1[C@@H]1O[C@@H]4[C@@H](C)[C@@]5(CC2)C(=O)O[C@@H]4[C@@H]1[C@@H]35 42888984 QNJIIOHVULPMRL-ZIPZLQRMSA-N 310.349 2.016 0 1 DEAF COC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085531 YQSLCZUXJMJHRI-JTQLQIEISA-N 306.343 2.181 0 1 DEAF CO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1ccc2c(c1)OCO2 617968735 DMEGZWGHHLXHAX-OWRWYXLESA-N 306.343 2.221 0 1 DEAF Nc1nc(O)c2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2n1 587085814 JGXYAAPUAFYJKB-UHFFFAOYSA-N 312.720 2.509 0 1 DEAF O=S(=O)(CC(F)(F)F)c1ccc2c(c1)CN[C@H](CF)C2 14951724 LWMJHXBKDUTQMC-JTQLQIEISA-N 311.300 2.006 0 1 DEAF NCc1ccc(S(=O)(=O)c2cnn(-c3ccccc3)c2)s1 1857543069 UKOCPCYQDHAWAO-UHFFFAOYSA-N 319.411 2.225 0 1 DEAF Cc1c(O)c(C(=O)O)c2c3c1[C@H](C)[C@H](C)O[C@H]3C[C@@](C)(O)O2 2356406949 LXFOIITYEVPGJX-QKSZSILASA-N 308.330 2.453 0 1 DEAF CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccccn1 103253082 ZYJVKFOXQNKYES-AWEZNQCLSA-N 312.325 2.045 0 1 DEAF COc1ccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3C)c(OC)c1 100809305 MWFNZIIWVLTIQV-CHWSQXEVSA-N 319.405 2.451 0 1 DEAF C/C=C/C(=O)OCc1cc(=O)oc2cc(OC)c(OC)cc12 26399492 ZTCLVLYRTIQJCW-SNAWJCMRSA-N 304.298 2.430 0 1 DEAF CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]3C[C@@H]4OC(=O)C=C4C=C3CC[C@@H]12 2356761013 ZFNYIPCRCHUFBL-HWUOGZMPSA-N 318.413 2.353 0 1 DEAF CC(=O)SC[C@@H]1CC(=O)N(c2ccc(C(C)=O)cc2)C1=O 1911582523 FJFHXERKHBGYHZ-LBPRGKRZSA-N 305.355 2.048 0 1 DEAF CN1[C@@H](Cc2ccccc2)COc2cc(F)ccc2S1(=O)=O 96020535 ZKHGIZXNBUQTSA-AWEZNQCLSA-N 321.373 2.450 0 3 DEAF C[C@@H]1CC(=O)N[C@@H]2C[C@@H](NC(=O)c3ccccc3F)CC[C@H]12 618012038 SOMIAZRJTPIWTR-NWJSVONSSA-N 304.365 2.249 0 1 DEAF CCS(=O)(=O)c1ccc2nc([C@@H](N)c3ccsc3)[nH]c2c1 587027848 SVINNEIKXOAKER-ZDUSSCGKSA-N 321.427 2.466 0 1 DEAF CCS(=O)(=O)c1cccc(Cc2nc3cc(F)cnc3[nH]2)c1 586921575 DNPGMBICWRFYQG-UHFFFAOYSA-N 319.361 2.481 0 1 DEAF COc1cncc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c12 586927725 XCFABIBUYORODU-UHFFFAOYSA-N 303.343 2.037 0 1 DEAF Nc1cnc(-c2nc3c(O)c(Br)ccc3[nH]2)nc1 587252229 AXUQJUIZFYHXOE-UHFFFAOYSA-N 306.123 2.070 0 1 DEAF CC(=O)Nc1cccc(Cc2nc3cccc(C(N)=O)c3[nH]2)c1 587242839 UTXVZQBPVBLDAQ-UHFFFAOYSA-N 308.341 2.211 0 1 DEAF COc1cc2c3c(c1)O[C@](Cc1ccco1)(C(=O)O)[C@@H](C2)C3=O 587456455 VNHNKKDHKDREBM-SJCJKPOMSA-N 314.293 2.102 0 1 DEAF CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(O)cc2[nH]1 586949385 UTOQNMAFWHPNIE-UHFFFAOYSA-N 317.370 2.231 0 1 DEAF O=Cc1ccc(OCCc2nc3c(Cl)ncnc3[nH]2)cc1 587566853 YZSOGBXGWUCOPZ-UHFFFAOYSA-N 302.721 2.440 0 1 DEAF CCN(CC)CCCn1c(O)nc2c([nH]c3ccccc32)c1=O 13822200 TYDGEOHXOGTDDD-UHFFFAOYSA-N 314.389 2.315 0 1 DEAF O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2CC3)S(=O)(=O)[C@@H]2[C@H]3C=C[C@H](CC3)[C@H]12 16952641 ZBFAHGPVNZFJMD-GNGDJSEDSA-N 304.411 2.146 0 1 DEAF CC(=O)SC[C@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)c1ccccc1 1535876 WYYPVZLQPFFZGA-SUNKGSAMSA-N 323.414 2.275 0 1 DEAF CO[C@@H]1C=C[C@](C)(O)C=CC(=O)O[C@H](C)[C@@H](C)C[C@H](O)C=C1C 2356437761 GZJQDFBTMCOBJG-WIYYGXSFSA-N 324.417 2.144 0 1 DEAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@@]34C)[C@@H]1CC[C@@H]2C(N)=O 26384837 BLXUFWFNFRBFNQ-PAUXTXIISA-N 316.445 2.385 0 1 DEAF Cc1cc(C)c(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)c(C)c1 64512033 HVJSJHOFRJRHNU-RQJABVFESA-N 303.358 2.429 0 1 DEAF Cc1ccc2c(c1)[n+]([O-])c(C(=O)OCc1ccccc1)c(C)[n+]2[O-] 66113337 AHMQOBZREVVZRW-UHFFFAOYSA-N 324.336 2.080 0 1 DEAF c1cc2oc(N3CCN4CCC3CC4)nc2nc1N1CCCC1 45394503 XMWUNJMXZHCYGZ-UHFFFAOYSA-N 313.405 2.107 0 1 DEAF CC(C)(O)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1C(C)(C)O 238751740 YSHXHVWYYZHNIP-HIFRSBDPSA-N 304.342 2.179 0 1 DEAF NCCNc1ccn2ncc(-c3cccc(-c4ncc[nH]4)c3)c2n1 96938012 YOUWJNBDJLCGGN-UHFFFAOYSA-N 319.372 2.157 0 1 DEAF CC[C@@H]1OC=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587455138 JQEJQUFVWBLQDL-PEBVRCNWSA-N 300.310 2.073 0 1 DEAF CC(C)(C)C(=O)Nc1ccc(-c2nc3ccnc(N)c3[nH]2)cn1 587245598 WTZIPPWSHXVKPC-UHFFFAOYSA-N 310.361 2.587 0 1 DEAF Cc1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2c1 586929954 JXPBTARTZOGOEW-UHFFFAOYSA-N 301.371 2.327 0 1 DEAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2c(O)nc(O)nc2[nH]1 587150509 LDQIXGMVXSGZMZ-RXMQYKEDSA-N 308.244 2.182 0 1 DEAF CCCc1sc(N)nc1-c1nc2ccc(C(=N)N)cc2[nH]1 587012609 DDYDTDPDDHETDP-UHFFFAOYSA-N 300.391 2.505 0 1 DEAF CC(C)n1nc(-c2cc(-c3ccccc3)on2)c(C(N)=O)c1N 1772617527 AKJQNQLIAIEUTJ-UHFFFAOYSA-N 311.345 2.467 0 1 DEAF CN1CCc2c(cccc2Nc2cnn(C)c(=O)c2Cl)C1 1772633420 YJJYUKCKKSVTAG-UHFFFAOYSA-N 304.781 2.165 0 1 DEAF Oc1c2c(c(O)n1-c1nnc(Cc3ccccc3)[nH]1)CCCC2 169688154 FYADARNTZAUDDN-UHFFFAOYSA-N 310.357 2.476 0 1 DEAF COC(=O)c1cscc1-c1ccc(C(=O)N2CCOCC2)o1 1857555320 ABPLYGSLQBCCGB-UHFFFAOYSA-N 321.354 2.267 0 1 DEAF NC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 2356388209 WRHGFSYRCKIXSB-UHFFFAOYSA-N 307.305 2.409 0 1 DEAF Cc1nc2ccccn2c1-c1ccnc(SCC(=O)O)n1 101308330 POVLQBMKHDTWNV-UHFFFAOYSA-N 300.343 2.276 0 1 DEAF CCN1CCC(Oc2ccc(C3=NNC(=O)[C@H]4C[C@H]34)cc2)CC1 103260487 IVMKVSRKTVFMDC-HOTGVXAUSA-N 313.401 2.020 0 1 DEAF CCCc1ccccc1NC(=S)NC(=O)c1cnn(C)c1 103217160 BFDPNKGQHGOJQH-UHFFFAOYSA-N 302.403 2.499 0 1 DEAF COC(=O)CN(C)C(=O)c1csc(Nc2ccccc2)n1 82085856 GNOVKJGFKQKSFD-UHFFFAOYSA-N 305.359 2.132 0 1 DEAF COc1cc(-c2nc3ccc(C(=N)N)cc3[nH]2)cc(OC)c1O 587785257 JSLBINBLZPSSIG-UHFFFAOYSA-N 312.329 2.237 0 1 DEAF N#Cc1ccc(CNC(=O)[C@@H]2COc3ncccc32)c(Cl)c1 205624495 APBSBRTWUOTGSH-CYBMUJFWSA-N 313.744 2.399 0 1 DEAF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@H]1CCC(=O)[C@]12COC(C)=O 15115941 BDTUWJXMQGOJIJ-GATJQVHESA-N 306.358 2.043 0 1 DEAF biogenic C1=C(c2ccc3ncc(-c4ccncc4)n3n2)Cc2nonc2C1 169306644 YINWAUVXQKHJQF-UHFFFAOYSA-N 316.324 2.357 0 1 DEAF CCCCNC(=O)[C@@]1(C)OC(=O)[C@H](CCc2ccccc2)C1=O 169718154 DOHVKBJOYCVAFG-KDOFPFPSSA-N 317.385 2.036 0 1 DEAF COc1cncc(-c2c[nH]c3ccc(-c4nnc(N)o4)nc23)c1 204755042 HUNVCYRFCUGAAI-UHFFFAOYSA-N 308.301 2.266 0 1 DEAF COc1ccc(-c2cncc(C(=O)[C@@H]3CCN(C)C3=O)c2)cc1 205747552 QXUFOWUJNKCNEE-INIZCTEOSA-N 310.353 2.418 0 1 DEAF N=c1ccc(-c2cn3c(-c4ccc(CO)cc4)cnc3cn2)c[nH]1 1857603217 RLAAAELEPQYJBI-UHFFFAOYSA-N 317.352 2.363 0 1 DEAF Cc1cc(C)[n+](-c2ccc(C(C)C)cc2)c2[nH]c(=O)[nH]c(=O)c12 3182655 IRYCSUZJXRBQHE-UHFFFAOYSA-O 310.377 2.233 0 3 DEAF aggregator CCNC(=O)CCCN1N=C2c3ccccc3CC[C@H]2CC1=O 103301572 UHAMKHUPSNAPIU-AWEZNQCLSA-N 313.401 2.102 0 1 DEAF C[C@@]1(C(=O)CO)C=C2CC[C@H]3[C@@](C)(CCC[C@]3(O)CO)[C@@H]2CC1 32296479 MLILHESQKRQFGI-UYKLPWQDSA-N 322.445 2.214 0 1 DEAF O=c1[nH]c2ccccc2n1CCN1CCN(c2ccccc2)CC1 40409309 YRGCQVABMWVYFL-UHFFFAOYSA-N 322.412 2.152 0 1 DEAF CCC(CC)CNc1c2n(c(=O)n(C(C)C)c1=O)[C@H](C)CN2 82212180 YEYXMKKNLQGDIM-LLVKDONJSA-N 308.426 2.426 0 1 DEAF Cc1c([C@]2(C)NCCc3ccc(O)cc32)sc2ncnn12 963350380 BFVRQCFTUOBDSA-OAHLLOKOSA-N 300.387 2.214 0 1 DEAF NC(=O)N1CCCc2cc(-c3cncc(C4(O)CCC4)c3)cnc21 1772653210 NCFSQSGCBPZKIS-UHFFFAOYSA-N 324.384 2.346 0 1 DEAF COC(=O)c1nn(C)cc1NC(=O)C12CC3CC(CC(C3)C1)C2 1857578341 UFCUFBPJRFOEBN-UHFFFAOYSA-N 317.389 2.362 0 1 DEAF CC(C)CNCc1cc2cc(S(N)(=O)=O)sc2s1 1482623 RGFFZKNDPFRPKI-UHFFFAOYSA-N 304.462 2.356 0 1 DEAF CC1=C[C@H]([C@@H]2CCCN2CCCC[C@H]2C[C@@H](C)C(=O)O2)OC1=O 2356428368 JLFBHOJKNSFNNB-SYAUCNOPSA-N 321.417 2.444 0 1 DEAF CO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccccc1Cl 101960681 PSVDPWPYDNRGQD-OCUQMRJBSA-N 305.725 2.438 0 1 DEAF CC(C)(C)c1cnc([C@H]2COCCN2Cc2csnn2)[nH]1 2356302161 NFYYCHNNSPNHCZ-LLVKDONJSA-N 307.423 2.132 0 1 DEAF CC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C 66259650 HYPBIQFNRORRRD-GJZGRUSLSA-N 316.401 2.101 0 1 DEAF COc1ccnc2c1CCCC[C@@H]2[S@](=O)c1nnc(C)o1 26648297 MIDYVHYZQAORHS-LAJNKCICSA-N 307.375 2.357 0 1 DEAF CC[C@H](O)C(C)=CC[C@H](C)C=C1CN2CCC[C@@H]2[C@@](C)(O)[C@H]1O 2356518063 DQSBNMJLDZIARX-NUBKLNGGSA-N 323.477 2.246 0 1 DEAF C[C@](OCCNC(=O)c1ccccc1)(C(=O)O)c1ccccc1 29240701 DVTRULHCOKQXHC-GOSISDBHSA-N 313.353 2.433 0 1 DEAF COc1cncc(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1 84711386 OFLQGOAFVYORIF-UHFFFAOYSA-N 322.328 2.060 0 1 DEAF CN(Cc1cccc(F)c1)Cn1nc(-c2ccncc2)oc1=O 43066282 PSPMLUOSNVRGFB-UHFFFAOYSA-N 314.320 2.127 0 1 DEAF CC(C)CNc1c2n(c(=O)n(C(C)C)c1=O)C[C@H](C(C)C)N2 82206542 NGHUSDKZYUSITN-GFCCVEGCSA-N 308.426 2.109 0 1 DEAF CCOC(=O)[C@@H]1CC[C@@]2(CO1)CC(=O)c1cc(C)cc(N)c1O2 587412774 OPRZSBHZSRJUFH-YOEHRIQHSA-N 319.357 2.023 0 1 DEAF C[C@H](c1nc2cc3c(cc2[nH]1)OCC(=O)N3)n1cc(Cl)cn1 587081891 ICPZWIZJENXOMT-SSDOTTSWSA-N 317.736 2.353 0 1 DEAF Clc1cnc(Br)c(-c2nc3ncc[nH]c-3n2)n1 587005842 VZNKSNSJZLTGFO-UHFFFAOYSA-N 311.530 2.177 0 1 DEAF O=C(NCC(=O)N1CCCCC1)Nc1ccc2ccncc2c1 1772636835 FBRUADXCCZXQEN-UHFFFAOYSA-N 312.373 2.369 0 1 DEAF O=C1NC(=O)[C@@H](Cc2coc3ccc(Cl)cc3c2=O)S1 169327868 HFARBHYZTFLIOC-SNVBAGLBSA-N 309.730 2.341 0 1 DEAF c1ccc2sc(NC3=NC[C@@]4(CN5CC[C@H]4C5)O3)nc2c1 200715877 OZMMPPFQKQDOQW-BONVTDFDSA-N 300.387 2.169 0 1 DEAF COc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1 3600353 SZXSKZTUZDAGBB-UHFFFAOYSA-N 306.339 2.221 0 1 DEAF COc1ccc(-n2cc(-c3ccc(O)c(OC)c3)nn2)cc1O 28567897 HQVMANSSQFXEMQ-UHFFFAOYSA-N 313.313 2.363 0 1 DEAF COCC(=O)N1CCC[C@@H]1c1nc(-c2cccc(C)c2)no1 35310330 JZLUAPQUEFOVBU-CYBMUJFWSA-N 301.346 2.355 0 1 DEAF Fc1ccc(F)c(-c2ccnc(N3CC[C@H]4CNC[C@H]43)n2)c1 40762661 ORZQOLDNMLDGRD-ZUZCIYMTSA-N 302.328 2.220 0 1 DEAF CC(C)N1CCCC[C@@H](NC(=O)c2ccc(F)c(F)c2)C1=O 199718296 AVCLFZPYUFSQBA-CQSZACIVSA-N 310.344 2.484 0 3 DEAF O=c1cc(O)n([C@@H]2CCc3ccccc32)c(=O)n1C1CCCC1 96270117 JTZHWMUSPXFDGP-OAHLLOKOSA-N 312.369 2.366 0 1 DEAF Cc1ncsc1CCc1nc2cc3c(cc2[nH]1)OCC(=O)N3 587028076 NOWIOVVZCANPSM-UHFFFAOYSA-N 314.370 2.444 0 1 DEAF Cc1ccnc2nc(-c3ccc(NS(C)(=O)=O)cc3)[nH]c12 586950409 GLYBPQUJZWZFOD-UHFFFAOYSA-N 302.359 2.305 0 1 DEAF Nc1cc(C(=O)O)ccc1Cc1nc2cc3c(cc2[nH]1)OCO3 587250468 VCQGCRHPKQUXRQ-UHFFFAOYSA-N 311.297 2.163 0 1 DEAF Cc1cc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1F 587204904 UQQFBDORVGPIBK-CYBMUJFWSA-N 320.368 2.089 0 1 DEAF O=c1ccc(S(=O)(=O)c2cc3cc(Cl)ccc3o2)n[nH]1 11536199 ZDIDXSOYTUCPQE-UHFFFAOYSA-N 310.718 2.002 0 1 DEAF NC(=O)c1cn(C2CC2)c2cc(-c3ccncc3)ccc2c1=O 5933693 PPQQBPLWEHIQDR-UHFFFAOYSA-N 305.337 2.497 0 1 DEAF CC(C)(C)NC(=O)[C@@]1(C)OC(=O)[C@H](CCc2ccccc2)C1=O 169718169 OXACOBDNJNUVCG-ACJLOTCBSA-N 317.385 2.035 0 1 DEAF COc1cccc(CCCNC(=O)Cc2ccccc2CO)c1 1650710 QHULFUNPKUQRED-UHFFFAOYSA-N 313.397 2.479 0 1 DEAF Cc1cc2c(cc1C)[n+]([O-])c(C(=O)Nc1ccccc1)c(C)[n+]2[O-] 1662906 MELIKCCZLFMBQD-UHFFFAOYSA-N 323.352 2.284 0 1 DEAF CC1(C)[C@H]2CC[C@]1(C)[C@@H](O[P@@](=O)(O)OP(=O)(O)O)C2 8218277 VZPAJODTZAAANV-OYNCUSHFSA-N 314.211 2.428 0 1 DEAF in-vitro CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)c1ccccc1C 27727369 NXOWMKUZYDYGFZ-NSHDSACASA-N 309.387 2.328 0 1 DEAF c1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1 27855657 IAMSHZCIGNPBQZ-SJORKVTESA-N 324.428 2.456 0 1 DEAF CCOc1ccccc1NC(=O)[C@H](CN(C)CC)N(C)CC 26006528 UFKLAIFNSJRXHJ-HNNXBMFYSA-N 307.438 2.296 0 1 DEAF COC(=O)C1=CC(=O)[C@H](C(C)C)C[C@@H]2C(C(=O)OC)=CC[C@H]12 14453763 YEXAUOOBSOCFCB-DRZSPHRISA-N 306.358 2.066 0 1 DEAF biogenic CC(=O)Oc1ccc([C@H]2NC(=O)c3c(C)cc(C)nc3N2)cc1 40896309 YMQIUTQCSMRRBV-OAHLLOKOSA-N 311.341 2.478 0 1 DEAF COc1c(O)cc2c(c1OC)CN1CC[C@]23C=C[C@@H](OC)C[C@@H]13 238772954 FADGQBPUPGSTJB-PZDGAKPMSA-N 317.385 2.210 0 1 DEAF Cc1cc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2cc1Cl 586930054 NLOHXDTYTZQILS-UHFFFAOYSA-N 310.766 2.167 0 1 DEAF CCO[C@H](C)c1nc(C)c(-c2nc3c(N)ncnc3[nH]2)s1 587014725 PGDBZQGOKHPCMK-SSDOTTSWSA-N 304.379 2.465 0 1 DEAF O=C(O)[C@H]1C(c2nc3cc(Cl)cc(Cl)c3[nH]2)[C@@H]1C(=O)O 587970980 PUBIOJWIVCHSKY-YUMQZZPRSA-N 315.112 2.369 0 1 DEAF Cc1cc2c(c3c1[C@@H](CO[N+](=O)[O-])OC3=O)CC(C)(C)[C@@H]2O 13328468 HVJDEJYLRLTEDM-ZWNOBZJWSA-N 307.302 2.031 0 1 DEAF biogenic COC(=O)[C@H]1[C@@H](c2ccc(NC(C)=O)cc2)C[C@@H]2CC[C@H]1N2C 13738415 VZDGLCMFFRBUGI-HZMVEIRTSA-N 316.401 2.384 0 1 DEAF Cc1cc(O)c(C(=O)O)c(Oc2c(O)cc(O)cc2C(=O)O)c1 14618667 TWCTVFUKBHMZFL-UHFFFAOYSA-N 320.253 2.301 0 3 DEAF CCCOc1cc(C(=O)N2CCOCC2)nn1-c1ccccc1 169344147 KHVCCWPLUFAHJT-UHFFFAOYSA-N 315.373 2.134 0 1 DEAF COc1cc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)ccc1O 1857603713 OXQYEMHNZDPQOO-YCRREMRBSA-N 312.325 2.152 0 1 DEAF O=C(Cn1cccc1C(=O)c1ccccc1)NCc1cccnc1 4057342 BQLURERRYAIYES-UHFFFAOYSA-N 319.364 2.431 0 3 DEAF CC1(C)C=C(CN2C(=O)c3ccccc3C2=O)C(C)(C)N1O 27097730 DLWPRSFESOEKCO-UHFFFAOYSA-N 300.358 2.471 0 1 DEAF COC(=O)[C@H]1Cc2c(n(C)c3ncccc23)[C@H](c2ccccc2)N1 28867557 CGTODUXMJWXTBC-CVEARBPZSA-N 321.380 2.350 0 1 DEAF CC(=O)N[C@@H](C(=O)NCc1c(F)cccc1F)c1ccco1 28002333 DMCAWCQIUPYXPG-CQSZACIVSA-N 308.284 2.051 0 1 DEAF c1ccc2sc(NC3=NC[C@@]4(CN5CC[C@@H]4C5)O3)nc2c1 68268262 OZMMPPFQKQDOQW-BMIGLBTASA-N 300.387 2.169 0 1 DEAF COc1cc2c(cc1O)[C@@H]1[C@H](CC=C3CCN(C)[C@@H]31)OC2=O 2356784507 OWLDOXLNJGFHQR-IMJJTQAJSA-N 301.342 2.058 0 1 DEAF CCCN1CC(=O)N2[C@@H](C)c3[nH]c4ccccc4c3C[C@@H]2C1=O 489754 XAMGJFIALRERFN-XHDPSFHLSA-N 311.385 2.234 0 1 DEAF biogenic COc1cc(OC)c2ccc(=O)oc2c1C[C@@H](O)C(C)(C)OC 14594021 LZHCPKSEVKWYBA-CQSZACIVSA-N 322.357 2.139 0 1 DEAF biogenic Fc1ccc(F)c([C@H]2CCc3n[nH]c(-c4nnn[nH]4)c3C2)c1 43073576 ZSAYGLNSJWSCPU-ZETCQYMHSA-N 302.288 2.141 0 1 DEAF CC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)C(=O)N(CC(=O)O)[C@H]3O 1911584522 AOALSOLHBFZMHD-KCTSRDHCSA-N 307.390 2.155 0 1 DEAF CN(C)c1nc2n[nH]c(N)c2c2c1CN(Cc1ccccc1)CC2 49071296 UKKOSSBKCMUUMV-UHFFFAOYSA-N 322.416 2.164 0 1 DEAF O[C@H](c1nc2cc(Br)cnc2[nH]1)C1CCOCC1 586913190 JMIRTFVFRKUSDV-JTQLQIEISA-N 312.167 2.180 0 1 DEAF C[C@@H](O)c1ncc(-c2nc3c(S)nc(S)nc3[nH]2)s1 587020702 ATABLZHPXQIVSO-GSVOUGTGSA-N 311.417 2.107 0 1 DEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C[C@@H](C)O 587868430 LEXZFSKFICCBBO-MRVPVSSYSA-N 301.268 2.353 0 1 DEAF COc1nccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12 587128258 JWSSWPNWWUFQJT-UHFFFAOYSA-N 317.259 2.009 0 1 DEAF O=P(O)(O)O[P@](=O)(O)OCc1ccc(Cl)cc1 1857591578 GBDQKWHFJJHCFG-UHFFFAOYSA-N 302.543 2.066 0 1 DEAF CCN1C(=O)CN=C(c2ccccc2F)c2c(C)nn(C)c21 169335500 FAKBMMFMDIZODT-UHFFFAOYSA-N 300.337 2.072 0 1 DEAF CC=C1C[C@@H]2[C@@H](OCC)Nc3cc(O)c(OC)cc3C(=O)N2C1 2356412766 AMIWECFVSMGDJK-CZUORRHYSA-N 318.373 2.350 0 1 DEAF CC(=O)O[C@@H]1CC(C)=CC[C@H](O)C(C)=C[C@@H]2OC(=O)[C@H](C)[C@@H]21 2356391623 VVXSXOYENXUNDD-MBEZOWKRSA-N 308.374 2.143 0 1 DEAF c1cc2[nH]ncc2cc1N1CCNC[C@H]1CC1CCOCC1 53293993 ZJJWZZFPUVRGQQ-MRXNPFEDSA-N 300.406 2.158 0 1 DEAF CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccccc1 28637720 QVLIXIOMZHQBDD-CQSZACIVSA-N 309.387 2.470 0 1 DEAF Cc1ccc2nc3n(c2c1)[C@H](CNC1CCOCC1)COC3 2356298981 OFDRLDRYYMBODJ-CQSZACIVSA-N 301.390 2.185 0 1 DEAF Cc1cc(O)cc2c1[C@]1(OC2=O)O[C@@H](C)C(C)(C)[C@@H]1C(=O)O 2356792492 JTWVZPQWDQTAQQ-YYDSMBMDSA-N 306.314 2.170 0 1 DEAF NC(=O)C1=CN(c2ccccc2)C=C(C(N)=O)C1c1ccccc1 45285472 QWZLRMXMJKEEEV-UHFFFAOYSA-N 319.364 2.029 0 1 DEAF Cc1cnc(N2CCSCC2)nc1NCCc1ccccn1 82202176 YNZJQDTZOZPVCN-UHFFFAOYSA-N 315.446 2.388 0 1 DEAF O=C1NC(NCc2cccs2)=N/C1=C\c1c[nH]c2ncccc12 40980156 RAPXTYXLLDTZAA-QPEQYQDCSA-N 323.381 2.241 0 1 DEAF COc1ccc2c(c1O)[C@@]13CCN(C)[C@H](C2)[C@@H]1CCC(=O)C3 195445848 CDGFTOARGCEWKI-PMUMKWKESA-N 301.386 2.268 0 1 DEAF CCC[C@H](O)Cc1cc(=O)c2c(C(=O)O)cc(OC)cc2o1 141374257 XSFAYPJLJAJJPJ-VIFPVBQESA-N 306.314 2.203 0 1 DEAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cncc(C)c2[nH]1 586950697 ADBAPRYOBGYSMJ-UHFFFAOYSA-N 323.403 2.070 0 1 DEAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3cnncc3[nH]2)cc1 586950763 LNJPPYXJWPHVPA-UHFFFAOYSA-N 317.374 2.170 0 1 DEAF O=C(Nc1cc[nH]n1)c1cn2cc(-c3ccccn3)ccc2n1 116964499 PKZAXPNFXCVYCX-UHFFFAOYSA-N 304.313 2.372 0 1 DEAF O=C1N[C@H](C(=O)NC2CCCCC2)Cn2c1cc1ccccc12 1772657840 LPSWBKAXLAMRCD-AWEZNQCLSA-N 311.385 2.202 0 1 DEAF O=C(NC[C@@H]1CCCCN1)c1cccc(OCC(F)(F)F)c1 169339358 QMQVDQUQXPGDSJ-LBPRGKRZSA-N 316.323 2.500 0 1 DEAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1NCc1ccccc1 28391165 YFSPSGDQLALUGO-UHFFFAOYSA-N 317.348 2.325 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)CC[C@H]2[C@H](C)C(=O)O[C@H]2C=C1CO 2356462205 JPWORBJNDSGDOJ-KSYCFECVSA-N 308.374 2.145 0 1 DEAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2C(=O)C[C@@]2(C)CC(=O)C[C@H]12 2356594601 WNLTXJGYAZRERY-TUSICNNASA-N 320.429 2.109 0 1 DEAF CC(=O)Oc1c2c(c3c(c1OC(C)=O)CCN(C)C3)CCC2 33824239 GXNYHZKSGUCDSW-UHFFFAOYSA-N 303.358 2.014 0 1 DEAF CS(=O)(=O)c1cccc(-c2nc3c(C(=O)O)cccc3[nH]2)c1 315585742 PBVINXAEQYLZRG-UHFFFAOYSA-N 316.338 2.332 0 1 DEAF COc1c(C)c(O)cc2c1C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 14761132 ACBMIOXLRKBKCN-DOTOQJQBSA-N 316.309 2.092 0 1 DEAF biogenic CNC(=S)Nc1ccc2ncc(-c3ccc(N)cc3)nc2n1 136948224 USGVEHCAIMTSAY-UHFFFAOYSA-N 310.386 2.190 0 1 DEAF N=C(N)c1ccc(-c2cnc(-c3ccc(C(=N)N)nc3)s2)cc1 49113611 MEFCNUIIIDKPHZ-UHFFFAOYSA-N 322.397 2.440 0 1 DEAF CCN1C(=O)N[C@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C 195451229 URLKSPDBISDRCM-BPLDGKMQSA-N 304.390 2.211 0 1 DEAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CC(=O)O 96095130 KEULKCWSUHLQGJ-ZRXREZFBSA-N 324.417 2.471 0 1 DEAF in-vitro O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH]n1CCCO 95553719 SSMNLMGELHXQAV-UHFFFAOYSA-N 317.172 2.445 0 1 DEAF Cc1ccsc1C(=O)N1CC[C@@H]2CO[C@H](CN(C)C)[C@@H]2C1 299842918 KESLFTXQOQATAH-MGPQQGTHSA-N 308.447 2.095 0 1 DEAF COC(=O)[C@@H]1SC[C@@H](C)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587415574 UWJGLJUSEFMBGS-OELKAKTESA-N 321.398 2.206 0 1 DEAF c1cc2nc(-c3csc4c3CCOC4)[nH]c2cc1-n1cnnn1 587031869 NASSNVGRDFNKSL-UHFFFAOYSA-N 324.369 2.340 0 1 DEAF CCCc1c(O)ccc2c1O[C@@](C)(C(=O)N(C)OC)CC2=O 587470860 OXEUGTPNOUATGO-MRXNPFEDSA-N 307.346 2.088 0 1 DEAF COC(=O)C1=C(C)N=C(c2ccccn2)N[C@@H]1Cc1ccccc1 1772631625 ATOWQHMMPGOYOF-MRXNPFEDSA-N 321.380 2.490 0 1 DEAF CCOC(=O)C[C@H]1Nc2ccccc2S(=O)(=O)n2cccc21 5844064 MLXJTQJFXPGNTO-GFCCVEGCSA-N 320.370 2.145 0 1 DEAF COc1cc(C[C@@H]2CN=C(N)N=C2N)ccc1Cc1ccccc1 13757866 UADKZSUOVAPICX-MRXNPFEDSA-N 322.412 2.130 0 1 DEAF Nc1ccc(C[C@@H](C(=O)O)c2cn(C3CCCC3)cn2)cn1 13999516 IQZKZQSOVLMDRA-CYBMUJFWSA-N 300.362 2.386 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@@H]2CC[C@@H]1N(C)C2 169313458 RQOGVFZHGMQLBX-FZZIBODNSA-N 323.824 2.143 0 1 DEAF O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2ccccn2)C1 165984410 DXQQRCJKVWAXDC-UHFFFAOYSA-N 323.331 2.135 0 1 DEAF C[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(N)nc3)oc2c1 168136140 ZAUCTQWJCVGYJO-SECBINFHSA-N 321.340 2.332 0 1 DEAF Cn1c(Oc2ccc(-c3ccccc3)cc2)cc(=O)n(O)c1=O 1857608172 JDYMQDJRSABCGU-UHFFFAOYSA-N 310.309 2.244 0 1 DEAF Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1N1CCCC1=O 4076697 KCDLVDAYXXXZDU-AWEZNQCLSA-N 302.374 2.031 0 3 DEAF c1cncc(CNc2ncnc3[nH]c(-c4cccnc4)nc23)c1 58506259 NCOWEOAEIFRXIX-UHFFFAOYSA-N 303.329 2.422 0 1 DEAF CCCCCOc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)O1 27300560 LPAHNHBDCTXIJM-RYUDHWBXSA-N 306.366 2.065 0 1 DEAF COc1ccc(Cl)c(C(=O)NCC23C4C5C6C4C2C6C53)c1 40893397 ORZBSHJUWJDPCL-UHFFFAOYSA-N 301.773 2.446 0 1 DEAF NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cccc(Cl)c1 146345215 BWAICTCJSMQHLG-UHFFFAOYSA-N 313.748 2.473 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1[nH]nc4ncccc14)[C@@H](C2)C3=O 587438878 INLQCQQAUSDGRU-MEDUHNTESA-N 307.309 2.455 0 1 DEAF N[C@@H](Cc1c(-c2ccccc2)[nH]c2c(C(=O)O)cccc12)C(=O)O 587638791 VNDAVRDVTBSFSS-AWEZNQCLSA-N 324.336 2.488 0 1 DEAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(O)cc2[nH]1 586963261 ZCEYTMGUEAOONM-LURJTMIESA-N 303.347 2.200 0 1 DEAF Nc1nc(O)c2nc(Cc3ccccc3C(F)(F)F)[nH]c2n1 587107535 KXOAYUUQMQIWKM-UHFFFAOYSA-N 309.251 2.250 0 1 DEAF CC1=NN(c2nc(N)nc(-c3sccc3N)n2)C(C)(C)C1 5964588 UJMSNGZNLGSIND-UHFFFAOYSA-N 303.395 2.129 0 1 DEAF COC(=O)C[C@H]1CN(C(=O)OCc2ccccc2)C(C)(C)O1 1650910 YDUZMOPITJLACJ-ZDUSSCGKSA-N 307.346 2.323 0 1 DEAF O=c1ccc2cc(OC[C@@H](O)CNCc3ccccc3)ccc2[nH]1 27184456 ZZRDVYVGKWAZME-INIZCTEOSA-N 324.380 2.058 0 1 DEAF CSC=CC(=O)NCCCCNC(=O)Cc1ccccc1 2356443290 HHDWASZUEPJCND-UHFFFAOYSA-N 306.431 2.118 0 1 DEAF CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)c3ccccc3)C[C@H]1N2C 2356460642 DLIFIQGFJYIOIZ-QXSJWSMHSA-N 303.358 2.010 0 1 DEAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CC=C[C@@H](C1)[C@@H]23 2356712682 KQRZXSFABBICGL-OEPMTFCVSA-N 308.381 2.441 0 1 DEAF O=C(c1ccn(-c2ccc3c(c2)B(O)OC3)c1)C1CCCCC1 221695467 HBEWBZQRVZCFIR-UHFFFAOYSA-N 309.174 2.458 0 1 DEAF COc1ccc2[nH]c(-c3ccc[nH]3)c([C@H]3CC(=O)NC3=O)c2c1 84712724 TVMZPRZOIQCBCL-LLVKDONJSA-N 309.325 2.302 0 1 DEAF CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCC3 299826754 DWOXBDXTFVOWJF-UHFFFAOYSA-N 315.417 2.453 0 1 DEAF Nc1ncc(-c2nc3cc(F)cc(Br)c3[nH]2)c(O)n1 587254279 YVDYXOARZAWOCE-UHFFFAOYSA-N 324.113 2.209 0 1 DEAF NC(=O)Nc1cccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1 587241838 JEPWWMSMXAREON-UHFFFAOYSA-N 323.312 2.051 0 1 DEAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(Br)c(F)c2[nH]1 587235557 OIFBEECQKMQIRH-RITPCOANSA-N 312.142 2.314 0 1 DEAF C[C@@H](O)c1ncc(-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)s1 587022725 WCTRELIXKCIZKP-MRVPVSSYSA-N 316.386 2.442 0 1 DEAF COc1cccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc12 586929444 CPEDIKSBBKOEIL-UHFFFAOYSA-N 317.370 2.027 0 1 DEAF COCCc1cc2c(O)nc(O)nc2nc1-c1ccc(F)cc1 587369503 JORORIBWABSTFF-UHFFFAOYSA-N 315.304 2.431 0 1 DEAF CN(C(=O)c1cc(Cn2ccc3ccccc32)[nH]n1)[C@@H]1CCOC1 12317585 PYIKLGJEFOPWBL-OAHLLOKOSA-N 324.384 2.274 0 1 DEAF CCCS(=O)(=O)N(C)[C@H]1CCN2CCc3ccccc3[C@@H]2C1 14953373 LJPDFKRYOKWXMQ-RDJZCZTQSA-N 322.474 2.420 0 1 DEAF in-vitro Cc1ccc(CSc2nc3nc(C)cc(NN)n3n2)cc1 1857542218 DGOOUCRVGLYFDP-UHFFFAOYSA-N 300.391 2.319 0 1 DEAF CCC(=O)n1cc(C=C2C(=O)N(C)C(=N)N2C)c2ccccc21 2356329692 KEQDLRHDLIFHQI-UHFFFAOYSA-N 310.357 2.371 0 1 DEAF O=C(C1CC1)N1CC[C@@H]2COC(=O)N2c2cc(F)ccc2C1 2356290210 LYTNGXMFSRFARK-CYBMUJFWSA-N 304.321 2.293 0 1 DEAF CC1=CC2=c3ccccc3=N[C@@H](c3c[nH]c4ccccc34)N2N1 100489472 RQGWDYKQBQMDNR-LJQANCHMSA-N 300.365 2.332 0 3 DEAF CCN1CCC(Oc2ccc(C3=NNC(=O)[C@H]4C[C@@H]34)cc2)CC1 103260493 IVMKVSRKTVFMDC-CVEARBPZSA-N 313.401 2.020 0 1 DEAF CN1CCN(C(=O)c2cccc(-c3ccc4nccn4c3)c2)CC1 61902284 IPHUFZBYSQQZAX-UHFFFAOYSA-N 320.396 2.389 0 3 DEAF CO[C@@H]1C=C[C@](C)(O)C=CC(=O)O[C@H](C)[C@](C)(O)CCC=C1C 2356690069 KUOLTQWZPBYKJV-XYVMCAHJSA-N 324.417 2.288 0 1 DEAF C[C@@H]1C[C@H]2[C@H]3C[C@@]45C(=O)O[C@H](C[C@H]4O)C[C@H]5C[C@H]3C=C[C@@H]2C1=O 2356799114 UACBYKIPCIRCPF-CLWZGXKDSA-N 316.397 2.106 0 1 DEAF CCNC(=O)[C@@]1(C)CCCN(CC(=O)c2ccccc2OC)C1 61906746 JOFUBTUCSAYTFO-SFHVURJKSA-N 318.417 2.116 0 3 DEAF C=C(c1ccc(Cl)cc1OC[C@H](O)CNC)n1ccnc1 40466127 RGEZDMFGIWAMIX-CYBMUJFWSA-N 307.781 2.015 0 1 DEAF C1CCN(c2nc3nsnc3nc2N2CCCCC2)CC1 82053121 DMNCMPVLQXXKRN-UHFFFAOYSA-N 304.423 2.462 0 1 DEAF C[C@H](O)CC[C@H](O)C[C@@H](O)CCCCCCCCC(=O)O 231929893 SVZYWAXPIAVKCO-KKUMJFAQSA-N 304.427 2.465 0 1 DEAF Cn1cc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)CC2 96169947 IANJVKHDSMUIRT-QGZVFWFLSA-N 309.413 2.271 0 1 DEAF O=C(C1=CCCC1)N1CCO[C@H]2[C@H](Oc3ccccn3)CC[C@H]21 299841988 HJYVCJBUXKLBHR-BFYDXBDKSA-N 314.385 2.329 0 1 DEAF O=C(c1ccncc1)N1C[C@H]2CCN(c3cccnc3)C[C@@H]2C1 299841720 CSZKHNVWUYYVCF-HZPDHXFCSA-N 308.385 2.075 0 1 DEAF COc1ccc2c(c1)CC[C@](N)(c1nc3ccnc(OC)c3[nH]1)C2 587247506 SVUZGTIIVNNSHQ-GOSISDBHSA-N 324.384 2.318 0 1 DEAF COC(=O)c1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2c1OC 587969500 ULNGDOLFMVLHFG-GGWOSOGESA-N 302.286 2.012 0 1 DEAF Cc1ccc(CCc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1N 587251072 XUMURXAMKDPVEJ-UHFFFAOYSA-N 319.372 2.214 0 1 DEAF Nc1c(F)c(F)cc(-c2nc3c(O)nc(S)nc3[nH]2)c1F 587136174 DKOIZZKGVKHHQS-UHFFFAOYSA-N 313.264 2.014 0 1 DEAF Clc1c(Br)cnc2[nH]c(CC3OCCO3)nc12 586907327 FRSRNYFYXLVNGT-UHFFFAOYSA-N 318.558 2.289 0 1 DEAF CC(=O)NC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587755334 NIYMHDTYOYNWRE-WPPNPWJKSA-N 315.186 2.300 0 1 DEAF CCSC(=O)C[C@@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962926630 YAZYFMFVUHCNRC-SWLSCSKDSA-N 311.378 2.310 0 1 DEAF COc1ccc(/C=C/c2cnc3nc(N)nc(N)c3c2)cc1OC 5889392 AXGUTJCVVMEQAI-ONEGZZNKSA-N 323.356 2.377 0 1 DEAF COC(=O)/C(=C/O[C@H]1C=C(C)C(=O)O1)c1ccc(OC)cc1 1857753804 CZPUQIVPGUBZIW-KADHNRKRSA-N 304.298 2.055 0 1 DEAF O=S(=O)(c1ccccc1)n1cnc(CCc2ccccc2)n1 1633223 MRXZSVZNXOTZCA-UHFFFAOYSA-N 313.382 2.300 0 1 DEAF O=C1OC[C@H](Cc2cc(O)ccc2O)[C@@H]1Cc1cccc(O)c1 2356305142 OUWRXHXCIKQNEC-BBRMVZONSA-N 314.337 2.378 0 1 DEAF CCCn1c([C@@H](CC)N2CCNCC2)nc2ccccc2c1=O 22468640 KNJGZAAVXRTGMM-MRXNPFEDSA-N 314.433 2.163 0 1 DEAF CN(CCc1ccccc1)Cc1cn([C@@H]2CCCC[C@@H]2O)nn1 73198433 NNLMWBITAXSASY-MSOLQXFVSA-N 314.433 2.429 0 1 DEAF O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)NCc1ccccc1 45350624 ZRADFFFJPCSXHU-INIZCTEOSA-N 321.380 2.239 0 1 DEAF Nc1nc2cc3[nH]c(NCCc4ccccc4)nc3cc2c(=O)[nH]1 87722342 IGMWKNNADHYQOB-UHFFFAOYSA-N 320.356 2.036 0 1 DEAF in-vitro N[C@H]1CC[C@@H]1c1nc2ccc(I)cc2[nH]1 587246394 HPZUNUXZGJCFGI-YUMQZZPRSA-N 313.142 2.372 0 1 DEAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cccc(O)c2[nH]1 587230978 KVKAAEBZDLGPGH-VXGBXAGGSA-N 317.389 2.305 0 1 DEAF COc1cncc2[nH]c(-c3cccnc3SCC(=O)O)nc12 586968228 LWPFJCDOMCMBTR-UHFFFAOYSA-N 316.342 2.205 0 1 DEAF COc1ccc(O)n1-c1cc(C(=O)O)ncc1Br 587939425 DTOUOKKAQPMHMU-UHFFFAOYSA-N 313.107 2.047 0 1 DEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(F)c(Br)c2[nH]1 587235360 NYZDHDSZGRIRPM-PHDIDXHHSA-N 312.142 2.314 0 1 DEAF CCC[C@]1(CO)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962731739 UBLOPSQCXQCZAQ-GXTWGEPZSA-N 301.308 2.320 0 1 DEAF C[C@H]1C[C@]2(CN1Cc1ccccc1)c1c(cnn1C)CCN2C 963954252 ILMCOYHWJHCSBR-KXBFYZLASA-N 310.445 2.398 0 1 DEAF CC(=O)OC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772598179 HANZATNUZWTKEW-HAQNSBGRSA-N 313.361 2.443 0 1 DEAF CN1[C@H]2CC[C@@H]1C[C@@H](N1Cc3nn(C)c4cccc(c34)C1=O)C2 100622352 JTDGSUSBEKRWPK-CLLJXQQHSA-N 310.401 2.154 0 1 DEAF O=C(CC(=O)c1nnn[nH]1)c1cccc(OCc2ccccc2)c1 103139677 WYKHPHQFXUZCJS-UHFFFAOYSA-N 322.324 2.234 0 1 DEAF N[C@@H](CC(=O)N1CCSC1)Cc1ccccc1C(F)(F)F 28376669 XQTLPOATVDIKEY-LLVKDONJSA-N 318.364 2.498 0 1 DEAF COC(=O)CC1=C(CC(=O)OC)[C@@H]2[C@H]3C[C@@H]([C@@H]4C=CC[C@H]34)[C@@H]12 2356523499 UEOLBPJCWOTTER-MWOTWGBGSA-N 302.370 2.497 0 1 DEAF N#Cc1ccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)s1 224886285 DBAPKCRYCKRGER-UHFFFAOYSA-N 311.370 2.395 0 1 DEAF C[C@H](c1ccccc1)[C@@H]1C(=O)O[C@@](C)(C(=O)NC(C)(C)C)C1=O 49864929 QMJOQEYXEKTISD-SUFBMKPHSA-N 317.385 2.206 0 1 DEAF COc1ccc2c3c1O[C@@H]1[C@H](OC)C=C[C@@H]4[C@H](C2)N(C)CC[C@]341 86033765 HGPQAWTZLJXCTC-BKLVVLCVSA-N 313.397 2.155 0 1 DEAF in-man Cc1c(C(=O)O)sc2ncnc(Nc3ccc(=O)n(C)c3)c12 299866101 VFTFTXKIPLEFNR-UHFFFAOYSA-N 316.342 2.140 0 1 DEAF CCc1ccccc1NC(=O)c1nc2c(C(N)=O)cccc2[nH]1 587240311 BWPQRHOGISLCBY-UHFFFAOYSA-N 308.341 2.477 0 1 DEAF CS(=O)(=O)c1ccc2[nH]c(C3CC3)c(-n3cncn3)c2c1 587650949 IHCCVEZLVAGIQF-UHFFFAOYSA-N 302.359 2.030 0 1 DEAF NS(=O)(=O)c1ccc2nc(-c3cc(S)ccc3F)[nH]c2c1 587142707 LRSVYAKBQIETGC-UHFFFAOYSA-N 323.374 2.305 0 1 DEAF COC(=O)c1[nH]c2cc(F)ccc2c1C(=O)c1ccn(C)n1 587636316 VVSQDCMFEJZBTK-UHFFFAOYSA-N 301.277 2.058 0 1 DEAF C[C@]1(C(N)=S)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587614357 RZPYAMMFGWGJTB-LRDDRELGSA-N 315.350 2.399 0 1 DEAF O=C(/C=C/c1c[nH]c2ccc(F)cc12)N1CCC=CS1(=O)=O 1772630684 KXBLSORZHKHEPP-ZZXKWVIFSA-N 320.345 2.396 0 1 DEAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)NC2 13759725 ACWCKYVRWKJSCX-RUDMXATFSA-N 319.357 2.306 0 1 DEAF Cc1nc(C)c(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)s1 169311459 RWNZLKBLEMOPPE-WQCWHULMSA-N 306.431 2.429 0 1 DEAF CC1=NC(=O)N[C@H](c2cccnc2)[C@H]1C(=O)OC1CCCC1 169719542 CSSVGBURRYHNRX-UONOGXRCSA-N 301.346 2.409 0 1 DEAF CC(C)(C)OC(=O)[C@@H]1[C@H](O)C=CC[C@H]1[S@](=O)c1ccccc1 205700791 YFMRZADBMFZXPC-FTHKGJPHSA-N 322.426 2.442 0 3 DEAF Cc1cc2c(cc1Cl)Sc1nnc(C)n1S2(=O)=O 1645199 MTBVWWAHFZFESK-UHFFFAOYSA-N 301.780 2.250 0 1 DEAF C=CCn1c(=S)[nH]c2sc3c(c2c1=O)[C@H](C(=O)O)CC3 6303796 GHTRIRRHKBKZGI-ZCFIWIBFSA-N 308.384 2.421 0 1 DEAF CC(=O)O[C@H](Cc1c(O)c2c(C)cccc2oc1=O)C(C)(C)O 6491436 OQCKBRDJMIBKJT-CYBMUJFWSA-N 320.341 2.052 0 1 DEAF C[C@H]1C(=O)[C@H](C(=O)CCc2ccccc2)C(=O)C(C)(C)C1=O 59774644 CTSXBYQFSBUGKB-FZMZJTMJSA-N 300.354 2.188 0 1 DEAF endogenous,in-man OCCN(CCO)CC(F)(c1ccccc1)c1ccccc1 26010906 QXSZTJUAMNOZGF-UHFFFAOYSA-N 303.377 2.186 0 1 DEAF CC(=O)OC[C@H](OC(C)=O)C(C)(C)[C@@H](C=C(C)C)OC(C)=O 14822595 YCPRKSWWEMVOBC-CABCVRRESA-N 314.378 2.405 0 1 DEAF biogenic CC(C)(C)NC[C@@H](O)COc1ccc(/C=C/CO)cc1Cl 40465663 NDHKYURTVMGSDC-MUBLQREKSA-N 313.825 2.473 0 1 DEAF COc1ccc2c3c1O[C@@H]1C(=O)C[C@H](C)[C@@H]4[C@@H](C2)N(C)CC[C@]314 253636280 XENDXLLQEKTAFL-VBODYAQVSA-N 313.397 2.179 0 1 DEAF COC[C@@]1(CC(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587524479 RKVDCTTTXXGLQG-KRWDZBQOSA-N 304.342 2.391 0 1 DEAF Oc1nc(O)c2ccc([C@H]3CCN(Cc4ccccc4)C3)nc2n1 587558083 OSWFUNRITIDAKL-ZDUSSCGKSA-N 322.368 2.426 0 1 DEAF O=C(O)C[C@H](O)Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586887594 GAFWNFUBCPLSDP-CYBMUJFWSA-N 324.336 2.172 0 1 DEAF C/C=C/C=C/C(=O)N[C@H](C(=O)NCCCCCCCC)[C@@H](C)O 147079933 XBSZPYFTKMLDTE-GTMUBGHLSA-N 324.465 2.461 0 1 DEAF CC[C@@]1(c2cccc(C)c2)C(=O)N(C(=O)OC)N1C(=O)OC 15924595 HBHURSUORSLAHL-OAHLLOKOSA-N 306.318 2.192 0 3 DEAF CCOC(=O)c1cnc(-c2ccccc2OCC)n(C)c1=O 169335235 PQOKCOUTNZQZST-UHFFFAOYSA-N 302.330 2.023 0 1 DEAF Cc1nn(CC(=O)Nc2ccccn2)c(C)c1Br 6950902 DNLFUFFUKXVNDV-UHFFFAOYSA-N 309.167 2.296 0 3 DEAF CCCCCCC1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCO 4213699 BLOZVKPPZBLADG-HUUCEWRRSA-N 308.378 2.402 0 1 DEAF C[C@H]1C/C=C/CCNC(=O)[C@H](C)N(C)C(=O)c2ccccc2O1 100085140 IHKRERSRACEXBZ-CTXXGXLOSA-N 316.401 2.381 0 1 DEAF CCNC(=O)[C@@]1(C)CCN1Cc1cc(-c2ccccc2)n(C)n1 61907139 PTBRJVQKONVRCE-GOSISDBHSA-N 312.417 2.188 0 3 DEAF C/C(=C\C[C@@]1(c2ccccc2N(C)C)CCN(C)C1=O)C(=O)O 43120821 HVGGIBSRIUYNNK-FUNAXGEOSA-N 316.401 2.274 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCCN2CCC[C@H]12 40639607 ZWGFKYGNVXESIP-ZIAGYGMSSA-N 323.824 2.287 0 1 DEAF Nc1cc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)ccc1F 587140231 JTUMBDUJFHLPQH-UHFFFAOYSA-N 307.306 2.198 0 1 DEAF Cc1cc(Br)cc2nc(-c3cnc(N)nc3O)[nH]c12 587253807 QPOAZNJDPFVBTR-UHFFFAOYSA-N 320.150 2.379 0 1 DEAF COc1ccc2c(c1)C=C(c1ccc3c(O)nc(O)nc3n1)CO2 587563785 XFMIQKVSWMNSEH-UHFFFAOYSA-N 323.308 2.378 0 1 DEAF Oc1nc(S)nc2[nH]c([C@@H]3Cc4cc(F)ccc4O3)nc12 587174975 UVFORDKVUYCIOY-QMMMGPOBSA-N 304.306 2.163 0 1 DEAF CC(C)c1nn(C)c2c1[C@@](C1CC1)(C(F)(F)C(=O)O)NCC2 962916264 JIWYTRBTENQUPA-AWEZNQCLSA-N 313.348 2.014 0 1 DEAF Cc1[nH]ncc1-c1cc2nc([C@@H]3CC=CCN3)[nH]c(=O)c2s1 143053101 UTNVTGOGUMLCHR-JTQLQIEISA-N 313.386 2.274 0 1 DEAF COC(=O)c1ccc(C(=O)Nc2nnc(-c3cccnc3)o2)cc1 4265000 VJYYYGSVTUGCJT-UHFFFAOYSA-N 324.296 2.171 0 3 DEAF O=C1OC[C@H](Cc2cccc(O)c2)[C@H]1Cc1cc(O)cc(O)c1 59045548 VZASJFJTVXPGCE-SUMWQHHRSA-N 314.337 2.378 0 1 DEAF endogenous,in-man CC(C)(C)S(=O)(=O)N1C[C@@H]2CCC=CCC=C2[C@H]1CCO 61943339 QTVJYVPFGMWZID-DZGCQCFKSA-N 313.463 2.464 0 3 DEAF c1c2c(cc3c1OCO3)C[C@@H]1c3ccc4c(c3CN[C@H]1C2)OCO4 2356402623 MJUAQZLHVCULML-HIFRSBDPSA-N 323.348 2.498 0 1 DEAF CC=C1CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3C(=O)[C@H]1C[C@@H]24 2356769098 WNANGLZBLULYIC-LDRHYZDKSA-N 322.408 2.283 0 1 DEAF CCOC(=O)[C@H]1CC(C(=O)c2cc(Cl)ccc2N)=NN1CC 40407306 XMDOWUFCHWYAEB-CYBMUJFWSA-N 323.780 2.118 0 1 DEAF Cc1cc2nc(C)c(CN3CCN(c4ccccn4)CC3)n2cn1 43065134 WDBJVXVAJSANJL-UHFFFAOYSA-N 322.416 2.063 0 1 DEAF CN(C)Cc1ccnc([C@@H]2CCCN2Cc2ccc(F)cn2)n1 257307799 TUEIVJNTPUSTOS-INIZCTEOSA-N 315.396 2.409 0 1 DEAF Oc1ccccc1C1(c2nc3ccc(-n4cnnn4)cc3[nH]2)CC1 586896365 CAOOAFOQEBDXHE-UHFFFAOYSA-N 318.340 2.324 0 1 DEAF Cc1c(Br)cnc2[nH]c(/C=C\S(C)(=O)=O)nc12 586923549 PNQMLLGCYFRWGN-ARJAWSKDSA-N 316.180 2.044 0 1 DEAF COc1ncc(F)cc1[C@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962894000 GQNYDMOPIVGHQV-KBPBESRZSA-N 320.295 2.057 0 1 DEAF CCCc1n[nH]cc1[C@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963472131 PADBJUWOUUNNND-XJKSGUPXSA-N 315.373 2.065 0 1 DEAF CC(C)c1nn(C)c2c1[C@](C1CC1)(C(F)(F)C(=O)O)NCC2 962916268 JIWYTRBTENQUPA-CQSZACIVSA-N 313.348 2.014 0 1 DEAF COc1ccc(NC(=O)C(=O)NC(C)(C)C)cc1-c1cnco1 13489773 DRSDFWCEDRBCED-UHFFFAOYSA-N 317.345 2.203 0 1 DEAF O=C(O)C(=O)Nc1cc(-c2ccc(F)cc2)sc1C(=O)O 13491455 ANZZTIRXJBCONR-UHFFFAOYSA-N 309.274 2.276 0 1 DEAF O=c1[nH]c2ccccc2c(=O)n1-c1csc(-c2ccncc2)n1 14974633 OJMGRXBLRVNRKU-UHFFFAOYSA-N 322.349 2.198 0 1 DEAF CC(C)NC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(F)cc32)N1 8528 SSYYFESJNWVPJI-MRXNPFEDSA-N 305.353 2.066 0 1 DEAF O=C(Cc1nc2ncccc2[nH]c1=O)c1c[nH]c2ccccc12 1864489 CNRXBBCHWWSSKV-UHFFFAOYSA-N 304.309 2.225 0 1 DEAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)CC(C)(C)CC(=O)O 2356309362 ZEKJVLSZMQWMDZ-RDBSUJKOSA-N 310.438 2.114 0 1 DEAF COC(=O)N[C@H](c1ccc(Cl)cc1)[C@@H](C(C)=O)C(=O)OC 7992409 UHXHKPQCDQCWNG-VXGBXAGGSA-N 313.737 2.115 0 1 DEAF C[C@@]12CC3(O)CC([C@H](N)C(=O)N4CCCCC4)(C1)C[C@@](C)(C3)C2 101097147 YLRHWRRAEWUILR-VGHPXVFWSA-N 320.477 2.438 0 1 DEAF CC1=C[C@H]([C@@H]2CCCN2CCCC[C@@H]2C[C@H](C)C(=O)O2)OC1=O 2356428366 JLFBHOJKNSFNNB-DRPJVOAASA-N 321.417 2.444 0 1 DEAF CC(C=C[C@]1(O)[C@]2(C)CC(=O)C[C@]1(C)CO2)=CC(C)(C)C(=O)O 2356441772 DVBJHEMNWVAVBN-FGTMMUONSA-N 322.401 2.489 0 1 DEAF COc1cccc2c1C(=O)OCc1cc(CO)cc(O)c1O2 2356803552 XFMSWTIUYIWDHY-UHFFFAOYSA-N 302.282 2.356 0 1 DEAF CC[C@@H](C)C(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)=C(O)O 69488210 JEAFINUQKJHGRK-MFKMUULPSA-N 317.389 2.485 0 1 DEAF endogenous,in-vitro C[C@@H]1CCCN1CCCOc1ccc(-n2ncccc2=O)cc1 72106104 UDVNHVPHKIPIHW-OAHLLOKOSA-N 313.401 2.486 0 1 DEAF CNc1nc(N2CCCN(C)CC2)nc2ccc(Cl)cc12 40866279 XFBXGLNGAUZHSF-UHFFFAOYSA-N 305.813 2.467 0 1 DEAF Cc1cnc(N2CCSCC2)nc1NCc1ccccn1 82202158 DSTWXTCLRDIYGR-UHFFFAOYSA-N 301.419 2.345 0 1 DEAF O=c1oc2ccccc2c(O)c1C1=NN[C@@H](c2cccnc2)C1 49053352 WFCPJLWXUKXDGW-GFCCVEGCSA-N 307.309 2.332 0 1 DEAF CCC[C@H](C)Oc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1 40487389 ALLVIYXPTATQST-QJPTWQEYSA-N 306.366 2.064 0 1 DEAF NC(=O)c1sc2cncc(N3CCC(F)(F)CC3)c2c1N 621431276 XWJHOFKYDUYYDP-UHFFFAOYSA-N 312.345 2.213 0 1 DEAF N=C(N)c1ccc2nc([C@@]3(N)C[C@@H]3c3ccccc3F)[nH]c2c1 587154805 HKDMQSGROPRRFP-PIGZYNQJSA-N 309.348 2.328 0 1 DEAF Oc1nc(S)nc2[nH]c(-c3n[nH]c4c(F)cccc34)nc12 587177617 QOGHLLXPPQGZJC-UHFFFAOYSA-N 302.294 2.030 0 1 DEAF NC[C@]1(CCC(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587512439 XVKXPDBITVDUEA-KRWDZBQOSA-N 303.358 2.093 0 1 DEAF Cc1ccc(C(=O)c2nnc(C(=O)c3ccc(C)cc3)nn2)cc1 5064256 PISDYKCQRFNUMI-UHFFFAOYSA-N 318.336 2.345 0 1 DEAF Cc1nn(C)c2nc3cc(O)ccc3c(NCCCN(C)C)c12 169328040 RJFWHUWPTOEHQY-UHFFFAOYSA-N 313.405 2.499 0 1 DEAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O 28871061 HGXAOCGGQBZCFM-NAWYTOPGSA-N 320.429 2.253 0 1 DEAF CSc1nc(Cl)c2ccn(COCCOC(C)=O)c2n1 29316876 QRIIZAUPRUIXSD-UHFFFAOYSA-N 315.782 2.344 0 1 DEAF O=C(O)CCCC(=O)OCCc1cc2ccccc2c(=O)o1 61968998 RLCRRPDSSGQWMK-UHFFFAOYSA-N 304.298 2.134 0 3 DEAF CCCn1cnc2c1CN(C(=O)CC(C)(C)C)[C@H](C(=O)OC)C2 15706989 PGQBVIWHAHRPOV-ZDUSSCGKSA-N 321.421 2.156 0 1 DEAF biogenic Cc1ccc(-c2nc(CNC[C@@H]3CN(C)CCO3)cs2)o1 72267878 NFEIIOKFJLNHJH-CYBMUJFWSA-N 307.419 2.132 0 1 DEAF c1ncn(-c2ccc(COc3ccc(-n4cncn4)cc3)cc2)n1 84740897 NXFULCKNTUPAHT-UHFFFAOYSA-N 318.340 2.427 0 1 DEAF Cc1ccncc1N1CCN(c2ccc3[nH]nc(N)c3c2)C1=O 149090001 GOWSHNVJBJSUFW-UHFFFAOYSA-N 308.345 2.295 0 1 DEAF Clc1ncn(-c2csc(N3CCOCC3)n2)c1Cl 299831540 QNYQWWYFKVFUMS-UHFFFAOYSA-N 305.190 2.472 0 1 DEAF NC(=O)Nc1cccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 587241487 DPOKRQCJGDXPLD-UHFFFAOYSA-N 322.250 2.481 0 1 DEAF Nc1cc(C(=O)O)ccc1Cc1nc2cccc(C(=O)O)c2[nH]1 587250391 SQWJRMPNPLDXIV-UHFFFAOYSA-N 311.297 2.132 0 1 DEAF CC1(C)[C@@H](CC(=O)O)C[C@H]1c1ccc2c(O)nc(O)nc2n1 587561647 URMXFWOUXXXXTQ-APPZFPTMSA-N 303.318 2.040 0 1 DEAF Brc1cccn2ncc(-c3nc4cnncc4[nH]3)c12 587006635 MOYUIRXPOCAXRV-UHFFFAOYSA-N 315.134 2.430 0 1 DEAF CCCc1cc2c(O)nc(O)nc2nc1CCCCC(=O)O 587560114 BHNMGBYZRGVISP-UHFFFAOYSA-N 305.334 2.186 0 1 DEAF CCCS(=O)(=O)N1CCC(c2nc3ccc(O)cc3[nH]2)CC1 586953253 RYFLPRSOMNYHLV-UHFFFAOYSA-N 323.418 2.188 0 1 DEAF CC(=O)NC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587753613 HQSGFZJKBYHXEJ-RDDDGLTNSA-N 315.186 2.300 0 1 DEAF C[C@@]1(C2(O)CCCCC2)N[C@H](C(=O)O)Cc2cccc(F)c21 962900495 RDJZVLKDGZREJP-XJKSGUPXSA-N 307.365 2.335 0 1 DEAF NCc1cc2ccc(-n3cc(Br)cn3)cc2c(O)n1 1857607336 XZEMXQRNIGHFKS-UHFFFAOYSA-N 319.162 2.347 0 1 DEAF CC[C@H](C)[C@@H](C(=O)OCc1ccccc1)[N@]1C[C@H]1C(=O)OC 1857546963 KISPSGAZUSAHKJ-ADOMEBDSSA-N 305.374 2.002 0 1 DEAF C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(N)c1 100081576 QAQZEGFCIMHNPC-SNVBAGLBSA-N 308.341 2.177 0 1 DEAF N[C@@H](CC(=O)N1CCSC1)Cc1ccc(C(F)(F)F)cc1 28388106 UOAMNMZHNDRRCA-GFCCVEGCSA-N 318.364 2.498 0 1 DEAF CNCc1ccc(-n2cc3cc(F)cc(C(N)=O)c3n2)c(F)c1 45340301 PUMFLTSHAURNCY-UHFFFAOYSA-N 316.311 2.122 0 1 DEAF Nc1ncnc2c1nc(Br)n2CCc1ccccc1 40379256 LQIMXMMBTNEKMZ-UHFFFAOYSA-N 318.178 2.414 0 1 DEAF in-vivo CCCCNC(=O)[C@@H]1CCCN(C(=O)c2csc(CC)n2)C1 82069510 LVPAKZWYCJHBNV-GFCCVEGCSA-N 323.462 2.474 0 1 DEAF Cn1cc(CN2CCc3cc4nc(N)sc4cc3CC2)cn1 95584611 MGAPVOBBWDUNPY-UHFFFAOYSA-N 313.430 2.213 0 1 DEAF c1csc(CN2CCO[C@H]3CN(C4CCOCC4)C[C@@H]3C2)c1 299842276 FIUQQUMOASVMHH-YOEHRIQHSA-N 322.474 2.060 0 1 DEAF O=C(Nn1c(S)nc2ccc(F)cc2c1=O)c1ccccc1 653780387 LTHUNZQDPXDSJR-UHFFFAOYSA-N 315.329 2.208 0 1 DEAF COC(=O)c1[nH]c2cc(F)ccc2c1C(=O)c1cnn(C)c1C 587634919 BWACTMDYTODEFC-UHFFFAOYSA-N 315.304 2.367 0 1 DEAF O[C@@H](c1nc2ccnc(Br)c2[nH]1)C1CCOCC1 586914208 WOPORKKUDBHYSA-SNVBAGLBSA-N 312.167 2.180 0 1 DEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2nc(Br)c[nH]c-2n1 587963786 SZCXLDAGXGMINJ-BQBZGAKWSA-N 309.167 2.225 0 1 DEAF COc1cc2c3c(c1)O[C@@]1([C@H]4C=C[C@H]1C[C@H]4C(=O)O)[C@@H](C2)C3=O 587453718 ZPXBSBLBDPYKHQ-WCAGLWHUSA-N 312.321 2.088 0 1 DEAF NC(=O)Nc1ccc(-c2nc3cc([C@@H](N)N=O)ccc3[nH]2)cc1 587243551 NZTRYCYUBOCHBO-ZDUSSCGKSA-N 310.317 2.444 0 1 DEAF Nc1cc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2cc1N 587163231 OFWCAVZNRRODDH-UHFFFAOYSA-N 313.336 2.438 0 1 DEAF CCNS(=O)(=O)Cc1noc2ccc(Br)cc12 169335033 XEOKRIZGSRUJGU-UHFFFAOYSA-N 319.180 2.030 0 1 DEAF COc1ccc(C(=O)N[C@@H](C)c2onc(C)c2C(=O)O)cc1 2356320587 SGCOLRKCFITSSU-VIFPVBQESA-N 304.302 2.181 0 1 DEAF Cn1c(=O)n(-c2ccc(Br)cc2)c(=S)n1C 103190294 KMXVVYBZPIHOLM-UHFFFAOYSA-N 300.181 2.006 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@H]2C[C@H]1[C@@H]3[C@@H]5O 2356632943 VBEQZFNVRMPLSM-WBOARUNQSA-N 308.425 2.156 0 1 DEAF COc1ccc(CN(CCN)[C@H]2C[C@@H](C)N(C)C[C@@H]2C)cc1 22920751 UAAWLEXGHZWUTA-DAYGRLMNSA-N 305.466 2.185 0 1 DEAF CC(=O)O[C@@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@@H]1O 13486115 KNICLZOLCPFMLS-RYEPZDOHSA-N 304.342 2.022 0 1 DEAF biogenic COc1cccc(OC2CN(C(=O)c3ccnc(OC)c3)C2)c1 91845605 UJNHBCHATJCXNQ-UHFFFAOYSA-N 314.341 2.002 0 1 DEAF COC(=O)/C(=C/c1ccccc1)CN1C(=O)C(=O)c2ccccc21 96930101 QGHCEJVQHPUAAK-SDNWHVSQSA-N 321.332 2.473 0 1 DEAF Ic1cncc([C@@H]2C[C@H]3CC[C@H]2N3)c1 253685375 IVUVTGPUTWVVQB-OUAUKWLOSA-N 300.143 2.294 0 1 DEAF c1ccc(CN2CC[C@@H]3CO[C@H](CNc4ncccn4)[C@@H]3C2)cc1 299843730 XEGHCGSSMXATQN-KZNAEPCWSA-N 324.428 2.426 0 1 DEAF NS(=O)(=O)Cc1ccc(-c2nc3nc(Cl)ccc3[nH]2)cc1 586930970 XXACLQZFGVLUAA-UHFFFAOYSA-N 322.777 2.067 0 1 DEAF COC(=O)c1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2n1 587059065 LSYUBISPFJDIDP-LBPRGKRZSA-N 317.732 2.480 0 1 DEAF CN(C)C(=O)c1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1 586893103 UDKRVNNJQWFDTG-HNNXBMFYSA-N 311.341 2.052 0 1 DEAF O=C(O)Cc1ccc2c(c1)[S@](=O)Cc1ccccc1C2=O 169322799 HNOOKKULMOFVTN-OAQYLSRUSA-N 300.335 2.166 0 1 DEAF O=C1N[C@@H](C(=O)NCc2ccccc2)Cn2c1cc1ccccc12 1772576696 ONJNSCOARBGCHF-OAHLLOKOSA-N 319.364 2.070 0 1 DEAF N#CN1CC[C@@H](CC(=O)Nc2nnc(-c3ccccc3)s2)C1 1857614173 ZFIXWRFMOBNIJI-NSHDSACASA-N 313.386 2.337 0 1 DEAF Nc1nc(NCc2ccc(F)cc2)ccc1N1CCOC1=O 4315 AISFCQGJDHDXJB-UHFFFAOYSA-N 302.309 2.372 0 1 DEAF Cc1nc(N)c2cccc(C(=O)Nc3ccc(N(C)C)nc3)c2n1 66078800 INPIJXDBDSYVCA-UHFFFAOYSA-N 322.372 2.234 0 1 DEAF CC(=O)O[C@@H]1C[C@@H]2[C@H](C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@]2(C)C1=O 2356471571 ZJHBJNUOGDRRCQ-YPSGERMNSA-N 308.374 2.121 0 1 DEAF CC(=O)O[C@@H]1[C@H](C)C[C@@]23[C@@H]4CCCN2CCC[C@@H]3[C@H]1C[C@H]4O 2356696578 GINOADVIBBPBEW-YTUFWOQZSA-N 307.434 2.200 0 1 DEAF O=S(=O)(CCNCCc1ccccc1)NC1CCCCC1 61931119 JGELDIZXKQVRDK-UHFFFAOYSA-N 310.463 2.071 0 3 DEAF C[C@@H]1C[C@@H]2[C@H](C=C[C@@H]3C[C@@H]4C[C@H]5C[C@H](O)[C@@]4(C[C@@H]23)C(=O)O5)C1=O 2356799115 UACBYKIPCIRCPF-DNPZNAGGSA-N 316.397 2.106 0 1 DEAF CC(C)C(=O)N1CCC[C@H](Cn2cnc3ccsc3c2=O)C1 32581861 DDLWUPDHEMZPJT-LBPRGKRZSA-N 319.430 2.353 0 1 DEAF C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@H]1CC(=N)N2 36088342 LLAKESJIQFAQJA-FVWADZMRSA-N 304.434 2.498 0 1 DEAF CS(=O)(=O)OCCNc1ccnc2cc(Cl)ccc12 139676226 XCHVSVATQCDPNN-UHFFFAOYSA-N 300.767 2.276 0 1 DEAF biogenic CO[C@@]1(C2=NCCN2)COc2c(cccc2-c2ccccc2)O1 40423272 NXCHMDJNSMDGIA-SFHVURJKSA-N 310.353 2.469 0 1 DEAF O=C(NCCO)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1 40880356 BMUXKYSNQPRTNH-UHFFFAOYSA-N 300.145 2.106 0 1 DEAF CN1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCCC1 95894023 MCKBGGUJVDZGQD-SQNIBIBYSA-N 314.429 2.372 0 1 DEAF COC(=O)c1cc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2cn1 587151101 QAJHPJUYVHTTGH-ZDUSSCGKSA-N 318.283 2.071 0 1 DEAF FC(F)(F)c1ccn(CCc2nc3cnc(Cl)[nH]c-3n2)n1 587118869 RPMPTBUAHNUSDB-UHFFFAOYSA-N 316.674 2.416 0 1 DEAF COCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587659719 BOMXZVTUWDLVHA-UHFFFAOYSA-N 312.300 2.489 0 1 DEAF CCOC(=O)[C@H](O)[C@H](C)[C@@]1(C)NCCc2cc(C)c(F)cc21 962296398 GHGZCGWSLCEKMC-UXEPBGEESA-N 309.381 2.055 0 1 DEAF Cc1cc2c(cc1O)[C@@](C)(CCCCCCN)N[C@H](C(=O)O)C2 963471362 NWTLLGHIZKAQEX-MAUKXSAKSA-N 320.433 2.424 0 1 DEAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1c[nH]c3nccc-3c1)NCC2 962935459 ZREQWHXOSSUXPY-KRWDZBQOSA-N 320.396 2.451 0 1 DEAF COc1ccnc(NC(=O)c2cc(Oc3cncnc3)ccn2)c1 167573937 KHXDUXWREGJNPD-UHFFFAOYSA-N 323.312 2.320 0 1 DEAF CC(C)N1CCN2[C@@H](CN(C(=O)c3ccccc3)CC2(C)C)C1 2356375720 JNEWGGHFYAIRGV-QGZVFWFLSA-N 315.461 2.316 0 1 DEAF Oc1cc(-c2ccccc2)c2ccc(N3CCNCC3)nc2n1 6582539 SMKDRXVVTQFSGZ-UHFFFAOYSA-N 306.369 2.412 0 1 DEAF CN1[C@@H]2CCC[C@@H]1CC(OC(=O)n1c(=O)[nH]c3ccccc31)C2 100649538 KZVMQYAJSJAUSO-VXGBXAGGSA-N 315.373 2.330 0 1 DEAF O=C1C[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](CO)O1 27186797 FJPJPFKNPQJPIR-JKSUJKDBSA-N 312.321 2.187 0 1 DEAF C[C@](O)(C(=O)Nc1cccc(C(=O)O)c1Cl)C(F)(F)F 26294825 IRKUWIKLNPOAFE-JTQLQIEISA-N 311.643 2.290 0 1 DEAF CC=C1CN2[C@H]3C[C@@H]1[C@H]1C(=O)[C@@]4(C[C@@H]12)c1cccc(OC)c1N[C@H]34 2356765155 UVDAFVKYOBEQPK-DRQOBGKNSA-N 322.408 2.349 0 1 DEAF Cn1cc([C@@H]2CC(=O)NC(=N)N2)c2cc(Br)ccc21 45289381 YWAJALVTTWIKIM-JTQLQIEISA-N 321.178 2.026 0 1 DEAF CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O 40979230 KZKYPADPNWMKMZ-CWSCBRNRSA-N 305.827 2.414 0 1 DEAF Nc1cc(F)c(-c2nc3nc(Br)c[nH]c-3n2)cc1N 587136420 PYHFEERFEZUFRG-UHFFFAOYSA-N 323.129 2.038 0 1 DEAF COc1cc2c3c(c1)O[C@@](Cc1ccco1)(C(=O)O)[C@@H](C2)C3=O 587456458 VNHNKKDHKDREBM-YVEFUNNKSA-N 314.293 2.102 0 1 DEAF C=[S@@](N)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 169729148 MPLZOYCCCNJJLK-JOCHJYFZSA-N 313.378 2.103 0 1 DEAF CC(C)CNC(=O)OCc1cn(Cc2ccc(F)cc2F)nn1 203462271 KFDVIPNGWJQNDA-UHFFFAOYSA-N 324.331 2.487 0 3 DEAF CCn1nc(-c2ccc3scnc3c2)c(C(N)=O)c1NC 1857574096 HDMLUZMVBVBTJX-UHFFFAOYSA-N 301.375 2.320 0 1 DEAF COc1cccc(NC(=O)CN(C)C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)c1 6602029 RXBPENPWWFCZRN-WWGRRREGSA-N 314.385 2.304 0 1 DEAF CC1CCC(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1 6772036 HIFKCPGDCBKEGX-UHFFFAOYSA-N 308.403 2.038 0 3 DEAF CCCCCOc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1 27300576 LPAHNHBDCTXIJM-VXGBXAGGSA-N 306.366 2.065 0 1 DEAF COc1ccc(-c2nnc(N3CCN4CCC[C@@H]4C3)s2)cc1 66258557 WLUXMEPIHPPJSV-CYBMUJFWSA-N 316.430 2.498 0 1 DEAF Cn1nc(-c2ccccc2)c(/C=C/Br)c(N)c1=O 28655290 WSGMYGZGVBDWBW-BQYQJAHWSA-N 306.163 2.395 0 1 DEAF CC(C)=CCCC(C)=C[C@@H]1OC(=O)C[C@]12C[C@@H](O)[C@@H](O)CC2=O 2356597784 UPYNJRPEKOAWTJ-KPEUIFRASA-N 322.401 2.066 0 1 DEAF CCOC(=O)CCCn1nc2c(cc1=O)CCc1ccccc1-2 39026618 YDFSYIQMOSGVKY-UHFFFAOYSA-N 312.369 2.352 0 1 DEAF CO[C@]1(C2=NCCN2)COc2cccc(-c3ccccc3)c2O1 45506011 TVDZYHOTHAFPBR-GOSISDBHSA-N 310.353 2.469 0 1 DEAF CC(C)(O)[C@@H](O)COc1coc2cc3oc(=O)ccc3cc12 238759175 KZHINHKWQXDQQG-AWEZNQCLSA-N 304.298 2.050 0 1 DEAF O=c1c2ccccc2nc2n1C[C@@H](O)c1c-2[nH]c2cccc(O)c12 95099648 KNCUCEUPJILQBH-CYBMUJFWSA-N 319.320 2.297 0 1 DEAF biogenic,in-vitro C[C@]1(c2nc3cc(N)ncc3[nH]2)C=C(c2ccccc2F)NO1 587158856 YDRSZSVUMLJEJH-MRXNPFEDSA-N 311.320 2.470 0 1 DEAF Oc1nc(O)c2cc3c(nc2n1)C(NNc1ccccc1)=CCC3 587556446 WWJIPFALNQCCEZ-UHFFFAOYSA-N 321.340 2.340 0 1 DEAF CCc1ccccc1NC(=O)Cc1ccc2c(O)nc(O)nc2n1 587556456 WYGWSHCVKFRCHQ-UHFFFAOYSA-N 324.340 2.180 0 1 DEAF NS(=O)(=O)Cc1ccc(-c2nc3c(F)cc(F)cc3[nH]2)cc1 586930492 PYDCXKOFVOOMFG-UHFFFAOYSA-N 323.324 2.297 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H]1CN2C 13586867 KAVKRBZLNSOOJY-RULNRJAQSA-N 323.824 2.143 0 1 DEAF CC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3ccccc3)cc21 13603226 UXSREDZRFQXJNX-UHFFFAOYSA-N 311.385 2.206 0 1 DEAF COc1ccc([C@@H](O)c2nc(C(=O)NC(C)C)cs2)cc1 206056924 AGHBVXRBBGYUOD-CYBMUJFWSA-N 306.387 2.372 0 3 DEAF CC(=O)N1C[C@H](F)[C@@H](OCc2nc3cc(C)c(C)cc3[nH]2)C1 2356302187 OBNHSNCHFKEWLH-WFASDCNBSA-N 305.353 2.265 0 1 DEAF C[C@H]1CC=C(N(C)c2ccccc2)c2ncc(C(=O)O)c(=O)n21 100790406 MHSUIEBXDIWSGY-NSHDSACASA-N 311.341 2.384 0 1 DEAF CCN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 102057927 GTQYBFRPQLLPQT-ZOBUZTSGSA-N 303.402 2.321 0 1 DEAF CC(=O)OCCCC1=CCCN(NC(=O)c2ccccc2)C1 26014646 ADISINCNDWXPQH-UHFFFAOYSA-N 302.374 2.307 0 1 DEAF COc1cc(OC)nc(Cc2cccc(Cl)c2C(=O)O)n1 76914464 CZPIEWZXXRONOW-UHFFFAOYSA-N 308.721 2.436 0 1 DEAF CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccnc2)NC(=O)N1 40566832 VWDOSSJQCZLFSD-CQSZACIVSA-N 301.346 2.195 0 1 DEAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cncc(Cl)n1 223481005 YYHZXRWULVCOJU-NSHDSACASA-N 319.748 2.384 0 1 DEAF C[C@H]1C[C@@]2(CCCCN3[C@H]([C@H]4C[C@@H](C)C(=O)O4)CC[C@H]32)OC1=O 85894475 FOGTVYCUHQOMDW-BJXUOIJQSA-N 321.417 2.277 0 1 DEAF NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCNC4)cc3)nc12 49068655 AJHYSGSNCMPGLY-CYBMUJFWSA-N 306.369 2.406 0 1 DEAF CC1(C)C=C(C(=O)NCCCNCc2ccccc2)C(C)(C)N1 40466906 YUVZEQPKYBUCSZ-UHFFFAOYSA-N 315.461 2.369 0 1 DEAF CN(C)C(=O)n1nnc(Cc2ccc(-c3cccc(O)c3)cc2)n1 96258173 ZPTHUPLXPPZCEV-UHFFFAOYSA-N 323.356 2.166 0 1 DEAF CO[C@@H](C)COC1CCC(c2nc3c(N)ncnc3[nH]2)CC1 587952937 YCUWUQOPUHZNLD-WHXUTIOJSA-N 305.382 2.013 0 1 DEAF COC(=O)c1cc2nc(C34CCC(CO)(CC3)CC4)[nH]c2cn1 586895537 LRQQQHKZNJDVDQ-UHFFFAOYSA-N 315.373 2.329 0 1 DEAF CCOC(=O)c1cc(Br)c2[nH]c(CCO)nc2c1 586889743 GVDWGACAEZHPOC-UHFFFAOYSA-N 313.151 2.037 0 1 DEAF CC[C@H](C)C(=O)[C@@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C)OC=C3[C@@H]12 154773486 MZMGICPQNSXAGE-VGSBGKTFSA-N 316.353 2.477 0 1 DEAF COc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCCCC3)cc1 2985521 UUJFHHPYTOKLLX-UHFFFAOYSA-N 300.358 2.206 0 1 DEAF C[C@H]1C[C@@](O)(CO)C[C@H]2C=C[C@@H](C)[C@H](C=CC=CC(=O)O)[C@@H]12 2356463546 DKQRVRCWGGSXND-IAUIDUKPSA-N 306.402 2.391 0 1 DEAF Cn1cc(-c2c[nH]c3ncnc(N4CCC(F)CC4)c23)cn1 210736928 HZOIUUMKYGXMKG-UHFFFAOYSA-N 300.341 2.297 0 1 DEAF Brc1cnc2ccc(NCc3ccncc3)nn12 74387939 NFZSNSSZNYMUBR-UHFFFAOYSA-N 304.151 2.499 0 3 DEAF CCCCNc1ncc(C(=O)NCCOC)c(-c2ccco2)n1 82142818 WXXUGPFBCBUYKZ-UHFFFAOYSA-N 318.377 2.325 0 1 DEAF COc1ccc(Cn2cnc3cc4c(cc3c2=O)OCO4)cc1 299829651 HUJYTHNNMSGCEL-UHFFFAOYSA-N 310.309 2.182 0 1 DEAF O=C(O)c1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1 474609546 QRXGKTAVLDFKIR-UHFFFAOYSA-N 317.253 2.312 0 1 DEAF CCCc1c(O)ccc2c1O[C@H](c1c[nH]nc1C(=O)O)CC2=O 587481804 HROWEADEYRZGQK-ZDUSSCGKSA-N 316.313 2.473 0 1 DEAF COc1cc2c3c(c1)O[C@](C(=O)O)(c1ccco1)[C@@H](C2)C3=O 587455156 JYECPUQHEODZNE-QFYYESIMSA-N 300.266 2.016 0 1 DEAF CN(C)C(=O)c1ccc2nc(-c3cccc(NC(N)=O)c3)[nH]c2c1 587242388 RLBLJUAQFLAEDA-UHFFFAOYSA-N 323.356 2.422 0 1 DEAF Nc1ncnc2[nH]c(-c3cc(C(F)(F)F)ccc3C(=O)O)nc12 587109758 UCPIMAXXDGOTJH-UHFFFAOYSA-N 323.234 2.319 0 1 DEAF Oc1ccc(C2(c3nc4ccnc(O)c4[nH]3)CCOCC2)cc1 586913162 NSYUZJAQZLYYQJ-UHFFFAOYSA-N 311.341 2.466 0 1 DEAF CC(C)c1nn(C)c2c1C1(NCC2)[C@H]2CC[C@H]1CC(C(=O)O)C2 962918953 OETYYZBUOQBHNM-MWDZPIOTSA-N 317.433 2.405 0 1 DEAF CN1CC2(CCN(C(=O)c3c(O)cc(Cl)cc3Cl)C2)C1 1857544633 FVUGOVMISOZYKF-UHFFFAOYSA-N 315.200 2.477 0 1 DEAF Nc1nc(-c2ccccc2)cn2c(=O)n(-c3ccccc3)nc12 1772605455 GLVSANJTKKFAMP-UHFFFAOYSA-N 303.325 2.129 0 1 DEAF CC[C@H](Sc1nc2ncccc2[nH]1)C(=O)NC[C@H]1CCCO1 6877746 DAHUXVIXOZZVAX-PWSUYJOCSA-N 320.418 2.124 0 1 DEAF O=C(C[C@]1(O)C(=O)Nc2ccc(O)cc21)c1ccc(Cl)cc1 103240110 DZGQBOLMKSNZJI-MRXNPFEDSA-N 317.728 2.458 0 1 DEAF O=C1NC(=S)N/C1=C\c1c[nH]c2cccc(Br)c12 101514087 OWKUHSXPAXOZJT-WTKPLQERSA-N 322.187 2.276 0 1 DEAF CC[C@@H]1C(=O)N(CC)[C@@H]2SC(c3ccccc3)=NN2C1=O 28767583 GYDIYJLETUTCME-ABAIWWIYSA-N 303.387 2.096 0 1 DEAF CO[C@@H]1C=C[C@](C)(O)C=CC(=O)O[C@H](C)[C@@H](C)[C@H](O)CC=C1C 2356514372 DTOLXYHWXCVHRL-HBPKQKSZSA-N 324.417 2.144 0 1 DEAF CC(=O)O[C@@H]1[C@H](C)C[C@]23[C@H]4CCCN2CCC[C@H]3C(=O)C[C@H]41 2356527055 UYCTWNLAFGDBDF-DAWOBSAHSA-N 305.418 2.408 0 1 DEAF CC[C@H](C)[C@@H]1NC(=O)C[C@@H]2CCC(=O)[C@@H]2CC=CCCOC1=O 2356864639 VXNXEXBBMYGFHB-ZJOBFFGXSA-N 321.417 2.396 0 1 DEAF Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1 72108993 YOCPSWNLBPSEPL-UHFFFAOYSA-N 318.354 2.237 0 1 DEAF c1cc([C@H]2CCCN(CCc3cn[nH]c3)C2)nc(NC2CC2)n1 40897777 XDMVOJGTQPXEOU-AWEZNQCLSA-N 312.421 2.196 0 1 DEAF in-vitro CC(=O)O[C@@H]1C[C@@H]2C(=O)[C@H](C)C[C@@]34[C@@H]1CCCN3CCC[C@H]24 85760596 RQBRFYQTEDRMAQ-AMSNRHAMSA-N 305.418 2.408 0 1 DEAF CC[C@@]1(c2ccc(C)cc2)C(=O)N(C(=O)OC)N1C(=O)OC 199257099 AGMIEIJSWOZEKF-OAHLLOKOSA-N 306.318 2.192 0 3 DEAF CC(=O)N1CCN(Cc2cc(=O)oc3cc(C)cc(C)c23)CC1 96021119 XFZGOVHPTWCBKH-UHFFFAOYSA-N 314.385 2.074 0 3 DEAF O=c1cc(OC[C@@H](O)CNC2CCCCC2)c2ccccc2o1 299860913 JXQTWFGUVIIEMM-AWEZNQCLSA-N 317.385 2.455 0 1 DEAF COc1ccc2c(c1OC)Cc1cc3c(O)nc(O)nc3nc1-2 587560506 CRELTSOTSIHOOD-UHFFFAOYSA-N 311.297 2.024 0 1 DEAF COC(=O)C(=O)c1c(-c2ccn(C)n2)[nH]c2cc(F)ccc12 587636377 ZASUTFUNEWJURJ-UHFFFAOYSA-N 301.277 2.063 0 1 DEAF COC(=O)c1cc2nc(COc3ccc(F)cc3)[nH]c2cn1 587168652 KIFPDYRFQAJHNH-UHFFFAOYSA-N 301.277 2.463 0 1 DEAF COc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1 1857550791 NGIFSMGODYEFIS-LBPRGKRZSA-N 304.346 2.393 0 1 DEAF O=CN1CCN(C(=O)c2cc(Cl)cc(Cl)c2)C1=S 1655241 MHMABYFXLVIXMZ-UHFFFAOYSA-N 303.170 2.193 0 1 DEAF Cc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)nc1 6887410 DFOXOISQIVBRGD-UHFFFAOYSA-N 314.370 2.377 0 3 DEAF CN1[C@H]2CC[C@H]1CC(OC(=O)n1c(=O)[nH]c3cc(F)ccc31)C2 100649537 WRFPPGUUZOKVPQ-QWRGUYRKSA-N 319.336 2.079 0 1 DEAF [18F]c1cccc(N2CCN(Cc3cc4ccccn4n3)CC2)n1 100076875 CECDNRUCUZFOLS-SQZVAGKESA-N 310.367 2.191 0 1 DEAF O=C(O)COc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 29480861 DABKQFXFZKTRLS-UHFFFAOYSA-N 303.314 2.079 0 1 DEAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSC3)cc21 27320087 UJCHIDHSGILYSI-UHFFFAOYSA-N 322.361 2.369 0 1 DEAF CCCC[C@H](C=C[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O 2356680989 ALTFKBHIGVQJSX-ILXRZTDVSA-N 310.346 2.078 0 1 DEAF CCCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@H]2C1 136418415 LJPDFKRYOKWXMQ-NVXWUHKLSA-N 322.474 2.420 0 1 DEAF in-vitro Cn1c(=O)c2c(cc(Oc3cccc(Cl)c3)n2C)n(C)c1=O 95597735 JQLLWFVPROVRDE-UHFFFAOYSA-N 319.748 2.021 0 1 DEAF C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC[C@H](F)C1 95572302 SNDVZFPXFOMJIC-MNOVXSKESA-N 319.384 2.340 0 1 DEAF C/C=C\C(C)=C\[C@@H](C)C(=O)C[C@H]1C[C@@H](CC(N)=O)CC(=O)O1 238759345 FFZDOSTVPSVWNB-BFKBGLBYSA-N 307.390 2.301 0 1 DEAF Cc1nc(N2CCC[C@H](CO)C2)c2c(n1)[nH]c1ccc(O)cc12 653631616 JLYKCTRUZIRPNS-NSHDSACASA-N 312.373 2.334 0 1 DEAF COc1cc(OC)nc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)n1 587393680 KCKYQLOBDHGXSY-GFCCVEGCSA-N 315.329 2.091 0 1 DEAF CCOC(=O)c1cnc(SCC(=O)c2ccccc2)nc1O 957856795 IFQCXAZDTKGWON-UHFFFAOYSA-N 318.354 2.334 0 1 DEAF CCOCCN1N=C(c2ccc(OC)c(OC)c2)CCCC1=O 1772649653 MQGMULJGEUKUDZ-UHFFFAOYSA-N 320.389 2.457 0 1 DEAF C[C@@H]1Cn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)C(=O)N1 29126054 ANYSOYJFYNRKSS-LLVKDONJSA-N 320.352 2.421 0 1 DEAF CS(=O)(=O)N[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2CC[C@@H]1C2 100805953 UKJKOLWPWUWRND-SCGPXHSNSA-N 315.435 2.152 0 1 DEAF CCCNC(=O)Nc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12 28095199 RWNRPUQJSIDOHP-UHFFFAOYSA-N 319.361 2.385 0 1 DEAF OC[C@H]1CC[C@H](n2cnc3c(NC4CC4)cc(Cl)nc32)O1 27329502 NPHSVQBTMSBPPV-BXKDBHETSA-N 308.769 2.329 0 1 DEAF CC(=CC[C@H](C)C=C1CN2CCC[C@@H]2[C@](C)(O)C1)[C@@H](O)[C@@H](C)O 2356582138 WDSCDQQQRGGVPJ-RSACRBQFSA-N 323.477 2.246 0 1 DEAF N=C(N)c1ccc(-c2ccc(-c3cnc(C(=N)N)nc3)cc2)cc1 29129901 ZIBDYFNJSYZHGK-UHFFFAOYSA-N 316.368 2.379 0 1 DEAF C[C@@]12C[C@H]3C=C[C@@H]1[C@H](O)[C@@H]1[C@H](C[C@]14CC[C@@H](CO)C4)[C@@](O)(C3)C2 2356773445 ZRXAUMZXTUSIRH-KRLMSGHDSA-N 318.457 2.499 0 1 DEAF CN1C(NC2(C)CC2)=NS(=O)(=O)c2sc(Cl)cc21 35823837 YXYRINCWOAITLM-UHFFFAOYSA-N 305.812 2.038 0 1 DEAF CCCc1cn(CCCN2C(=O)COc3ccccc32)nn1 299821876 LHUCJMKJPMKFBJ-UHFFFAOYSA-N 300.362 2.046 0 1 DEAF COc1ccc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2n1 586924122 IAFZRBHCPQNRQM-KTKRTIGZSA-N 315.354 2.411 0 1 DEAF CCOC(=O)CNc1ccc(-c2nc3c(O)nccc3[nH]2)cc1 587224901 LBEJTOQWWRKRNB-UHFFFAOYSA-N 312.329 2.306 0 1 DEAF Nc1nc(Cl)c2[nH]c(C3=Cc4cccc(O)c4OC3)nc2n1 586907712 IWUVIQOYWGPDKJ-UHFFFAOYSA-N 315.720 2.227 0 1 DEAF O=C1COC[C@]2(C1)c1cccc(F)c1CCN2[C@H]1CCSC1 962721537 VUXBNKCZXIBYBT-YVEFUNNKSA-N 321.417 2.374 0 1 DEAF O=C(CO)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2ccccc12 13652907 IQMXPGPSCOVFEZ-UHFFFAOYSA-N 306.321 2.030 0 1 DEAF CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](C)C(=O)N21 205856189 AORFJRDEHPKMGH-UVBJJODRSA-N 323.396 2.447 0 3 DEAF Cc1ccc(CNC(=O)c2nnn(-c3cccc(C)c3)c2N)cc1 424326 LYAWSJNRHUBFSI-UHFFFAOYSA-N 321.384 2.396 0 3 DEAF CC(C)CN1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1 3955755 GVNYOIRBASBAGD-UHFFFAOYSA-N 322.474 2.429 0 1 DEAF CCOC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCSC)[C@H]1C 53598320 YEQPPQKEUICZTH-CABZTGNLSA-N 313.419 2.457 0 1 DEAF COC(OC)[C@H]1OC(C)(C)O[C@H]1Cc1cnc2ccccc2n1 28817347 LVWCNTGHYMPCJG-GJZGRUSLSA-N 318.373 2.311 0 1 DEAF COc1ccc(-n2cc(-c3cc(O)cc(O)c3)nn2)cc1OC 28567547 GQBGFZGXJPQQTL-UHFFFAOYSA-N 313.313 2.363 0 1 DEAF COc1ccc(/C=C/[C@@H](/C=C/CNC=N)NC=N)cc1OC 33831508 JENSDRCOEGISIS-GNKOMDDHSA-N 302.378 2.035 0 1 DEAF biogenic,in-vitro O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(n2cncn2)CC1 43120274 AGJNHDXJGSWJRI-JKSUJKDBSA-N 311.389 2.181 0 1 DEAF C[C@]12CC(=O)[C@@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@H]1CC(N)=N2 90614387 LLAKESJIQFAQJA-LVMLDCBESA-N 304.434 2.289 0 1 DEAF CCOc1n[nH]c(-c2nc3c(N)ccnc3[nH]2)c1Br 586980209 RKXBEFVAPZZCFD-UHFFFAOYSA-N 323.154 2.091 0 1 DEAF O=C1O/C(=C/c2ccc3c(O)nc(O)nc3n2)Nc2ccccc21 587555092 NEICZAHIQFWCMH-KPKJPENVSA-N 322.280 2.017 0 1 DEAF CCOC(=O)[C@H]1CC[C@]2(CO1)CC(=O)c1cc(C)cc(N)c1O2 587412772 OPRZSBHZSRJUFH-RHSMWYFYSA-N 319.357 2.023 0 1 DEAF CS(=O)(=O)/C=C/c1nc2ccc(F)c(Br)c2[nH]1 586926993 RJNRWVFBSGUGAY-SNAWJCMRSA-N 319.155 2.480 0 1 DEAF COC(=O)c1ccc2nc(CSC(C)(C)C(=O)O)[nH]c2c1 586960005 USCLUVDWNSWQAU-UHFFFAOYSA-N 308.359 2.446 0 1 DEAF CN(C)CCOc1ccc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c2c1 586907594 IBKZRQAWBPWSKQ-LBPRGKRZSA-N 317.389 2.312 0 1 DEAF CCOC(=O)C1=C(C)N(CC)C(=S)N[C@H]1c1cccc(O)c1 76234178 VWVMDUMDXIUBNW-AWEZNQCLSA-N 320.414 2.480 0 1 DEAF O=S(=O)(Cc1ccccc1C(F)(F)F)c1ccc(O)nn1 11536207 JRFYKLSZEJYRDE-UHFFFAOYSA-N 318.276 2.175 0 1 DEAF Nc1cccc(-c2nc(N)nc(NC3Cc4ccccc4C3)n2)c1 13800867 DQYZOVKMAQJKBZ-UHFFFAOYSA-N 318.384 2.282 0 1 DEAF O=S1(=O)Cc2c[n+]([O-])n(-c3ccccc3)c2-c2ccccc21 169323431 QFDOHBREZZRMBG-UHFFFAOYSA-N 312.350 2.065 0 1 DEAF CC(C)NC(=O)NC(=O)COc1cccc2c1OC(C)(C)C2 4167174 FKOUZBNSUMKFBW-UHFFFAOYSA-N 306.362 2.013 0 3 DEAF CC(C)(C)NC[C@@H](O)COc1nscc1Br 27754719 GJAZJUXBIJNQOP-SSDOTTSWSA-N 309.229 2.033 0 1 DEAF CC[C@@]12C[C@@H]3CC[C@@]45N(CC[C@@]4(O)c4ccccc4N5[C@H]3O1)C2 2356804339 ABVZAIXFWDNWHU-FLTXXLLZSA-N 312.413 2.415 0 1 DEAF CO[C@]1(C2=NCCN2)COc2c(cccc2-c2ccccc2)O1 40423271 NXCHMDJNSMDGIA-GOSISDBHSA-N 310.353 2.469 0 1 DEAF COc1ccc(-c2c(N)[n+](=O)c3ccccc3n2O)cc1OC 377840131 WMLOHLGMWOYTHW-UHFFFAOYSA-N 314.321 2.060 0 1 DEAF CCOc1n[nH]c(-c2nc3ccc(C(=N)N)cc3[nH]2)c1Cl 587064780 FWHQHLBNJUTMEF-UHFFFAOYSA-N 304.741 2.289 0 1 DEAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2ncncc2[nH]1 587039534 SUBBXXRVJCEZIG-UHFFFAOYSA-N 319.350 2.218 0 1 DEAF CCS(=O)(=O)c1ccc2nc(-c3cncc(N)c3)[nH]c2c1 587253531 BSZYWHJIRYJAPN-UHFFFAOYSA-N 302.359 2.001 0 1 DEAF C/C(=C\CO[P@](=O)(O)OP(=O)(O)O)c1ccccc1 1857587271 DHJHODJQSPDLQF-VQHVLOKHSA-N 308.163 2.316 0 1 DEAF Nc1nc2[nH]c(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2n1 142782512 YLVBQGLIQXQGPH-UHFFFAOYSA-N 315.764 2.121 0 1 DEAF FCCNC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772603817 UYHRQBPXDFYKNL-HAQNSBGRSA-N 316.384 2.439 0 1 DEAF O=C1CC(Nc2ccccc2Nc2ccc(Cl)nn2)=NN1 169310444 PHMLZENNCHXTEC-UHFFFAOYSA-N 302.725 2.119 0 1 DEAF Clc1nc(NC[C@H]2CCCO2)c2ncn([C@@H]3CCCO3)c2n1 1857768400 YTWVFICXGDFDLT-ZJUUUORDSA-N 323.784 2.380 0 1 DEAF COc1c(O)cc2c(c1OC)CN1CC[C@]23C=C[C@H](OC)C[C@H]13 897544 FADGQBPUPGSTJB-GEWABHDNSA-N 317.385 2.210 0 1 DEAF in-vitro COCC1=Nc2ncnn2[C@H](c2cccs2)/C1=C(/O)OC 103885908 AGRWTAUJQARZJL-JPQYHBGPSA-N 306.347 2.078 0 1 DEAF CSC=CC(=O)N[C@@H]1CCCN1C(=O)Cc1ccccc1 2356627952 BGSFJYXXOZUXIG-AWEZNQCLSA-N 304.415 2.171 0 1 DEAF COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(C)C 28012165 TVLCOCCFWUWJQD-UHFFFAOYSA-N 318.377 2.036 0 1 DEAF O[C@H](CNCCCOc1ccccc1)COc1ccccc1 39219043 XTSJSBQAGNSDSW-MRXNPFEDSA-N 301.386 2.485 0 1 DEAF COc1cc(C(=O)OC[C@H]2CCN3CCC[C@@H]23)cc(OC)c1O 14491695 CPGPVAIXENBPDT-YPMHNXCESA-N 321.373 2.051 0 1 DEAF biogenic O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CCCNC1 49113065 SWYSWGCWSQBRGL-SNVBAGLBSA-N 305.765 2.120 0 1 DEAF Nc1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 14824072 KQHBFHIQPPASRA-MRXNPFEDSA-N 323.352 2.176 0 1 DEAF biogenic COc1ccc(-n2cc(-c3ccc(C(N)=O)cc3)c(N)n2)cc1 45355308 RASOBZOYDVIHOU-UHFFFAOYSA-N 308.341 2.229 0 1 DEAF Cc1sc2c(c1C)CCN[C@]2(c1ccccn1)c1nc[nH]n1 963035156 ZSSFUIGYQJPDDK-INIZCTEOSA-N 311.414 2.316 0 1 DEAF Cc1[nH]nc2c1[C@]1(CCC2)N[C@H](C(=O)O)Cc2cccc(F)c21 962919642 KBICUJQPSJAGBS-GUYCJALGSA-N 315.348 2.036 0 1 DEAF COc1cc(OC)c(OC)cc1/C=C/C(=O)N1CCC=CC1=O 1772634648 OCZKAIZTARWRKJ-BQYQJAHWSA-N 317.341 2.041 0 1 DEAF COC(=O)[C@H]1C[C@H]1[C@@H](NC(=O)c1cccnc1)c1ccccc1 13828896 WXSSHHOBHSXBNE-PMPSAXMXSA-N 310.353 2.362 0 3 DEAF CCOC(=O)[C@@H](C)NC(=O)NC12C[C@@H]3C[C@@H](CC(F)(C3)C1)C2 17214444 ZOSXNGVOBGGWPY-TULHTLCESA-N 312.385 2.298 0 1 DEAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC(=O)N2 169349514 SOCAZYJCSMPNPP-ZKKVWLODSA-N 321.461 2.229 0 1 DEAF Cc1ccc2c(c1)[C@H]1CC(=O)N(Cc3ccco3)C(=O)C1=C(N)O2 206391597 DTJHDQUCXNENRR-CYBMUJFWSA-N 324.336 2.193 0 3 DEAF Cc1cccc(-c2cnc(N3C[C@H](C)N[C@H](C)C3)[nH]c2=N)c1C 1857602836 LTKSITXCLGFEBK-BETUJISGSA-N 311.433 2.360 0 1 DEAF CC1(C)[C@H]2CC[C@]1(C)[C@H](O[P@](=O)(O)OP(=O)(O)O)C2 1529602 VZPAJODTZAAANV-QXFUBDJGSA-N 314.211 2.428 0 1 DEAF in-vitro CCOC(=O)C1=C(C)[C@@H](c2ccccc2OC)NC(S)=N1 8665924 VAPHUFPPMTWBID-LBPRGKRZSA-N 306.387 2.462 0 3 DEAF CN1c2cc(C=O)cc(C(=O)O)c2Nc2cccc(C(N)=O)c21 103241595 GUKUCMIJKFLKKJ-UHFFFAOYSA-N 311.297 2.121 0 1 DEAF O=C1N(Cc2ccc(F)cc2)C[C@@H]2CN(C3CCC3)CCN12 2356630870 HWYNHTJWEQUUEI-INIZCTEOSA-N 303.381 2.300 0 1 DEAF CCC[C@@H](O)C[C@@H]1Cc2cc(OC)c(OC)c(O)c2C(=O)O1 15248586 QBCACQPIGRTBHJ-MNOVXSKESA-N 310.346 2.042 0 1 DEAF biogenic Nc1nc(C2CCCCC2)nc2c1nnn2C[C@H]1CCCCO1 84708769 NIRUACPHCQLPCP-GFCCVEGCSA-N 316.409 2.420 0 1 DEAF CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@H](C)O 40979232 KZKYPADPNWMKMZ-KWBADKCTSA-N 305.827 2.414 0 1 DEAF Cc1cc(F)c2[nH]c([C@H](CC(N)=O)NC(=O)CC(C)C)nc2c1 587204927 UYYNNXNIQWXWNR-LBPRGKRZSA-N 320.368 2.089 0 1 DEAF Cn1cc(-c2ncc(-c3nc4ccc(C(N)=O)cc4[nH]3)s2)cn1 587021143 FRRGCFJIWWSYSX-UHFFFAOYSA-N 324.369 2.186 0 1 DEAF Nc1ccc(Cc2nc3cncc(Br)c3[nH]2)cn1 587253188 CXNMZSJXJJECIF-UHFFFAOYSA-N 304.151 2.288 0 1 DEAF COc1ccnc([C@@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963021535 GJHCWXALDVPSAV-BUXKBTBVSA-N 323.396 2.407 0 1 DEAF CN1C(=O)c2cnn(Cc3ccccc3)c2N2C1=N[C@@H]1CCC[C@@H]12 12360764 FTBKIXUICIWBQE-CABCVRRESA-N 321.384 2.114 0 1 DEAF Cc1cc(C)n(-c2nnc3ncc(Sc4ccccc4)n3n2)n1 1857551572 XHQHCBNSEZKXEE-UHFFFAOYSA-N 323.385 2.473 0 1 DEAF CC(=N)N1[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 100664667 XGAFSWSZPYLJOF-INMHGKMJSA-N 316.401 2.298 0 1 DEAF COc1nsnc1OCCOCCOCc1ccccc1 103261337 BFEPESGKTNXUNT-UHFFFAOYSA-N 310.375 2.159 0 1 DEAF C[C@@](O)(CS(C)(=O)=O)c1nc2cc(Cl)c(Cl)cc2[nH]1 28890157 UQCNXMDUKVMMMA-LLVKDONJSA-N 323.201 2.122 0 1 DEAF CO[C@@H]1C=CC2=CCN3CCc4cc5c(cc4[C@@]23C1)OCCO5 2356669025 KPFYWAWKFAGWJV-DNVCBOLYSA-N 311.381 2.426 0 1 DEAF CO[C@@H]1C=C[C@](C)(O)C=CC(=O)O[C@@H](C)[C@](C)(O)CCC=C1C 2356690066 KUOLTQWZPBYKJV-CIRFHOKZSA-N 324.417 2.288 0 1 DEAF COc1ccc2c3n([n+]([O-])c2c1)CCN=C3c1ccc(C)cc1 36387366 BTKUSZVVWPAKHB-UHFFFAOYSA-N 307.353 2.443 0 3 DEAF CC(C)c1nc2nc(N3C[C@H](C)O[C@@H](C)C3)ccc2[nH]c1=O 82232161 BIEOXFVFYLDFJL-QWRGUYRKSA-N 302.378 2.055 0 1 DEAF CCCCO[C@@H]1CNC(=O)c2ncn(Cc3ccccc3)c2N1 96917301 HUGOWTLMQSJMHO-CQSZACIVSA-N 314.389 2.230 0 1 DEAF COCCN1C(=O)CC[C@@]1(C)C(=O)Nc1c(C)cccc1C 95567313 FKFFXRPBBADENX-KRWDZBQOSA-N 304.390 2.269 0 3 DEAF CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)[C@H]1C[C@H]2CC[C@H]1C2 253680050 ANWXKCAWLVVCJP-BQUFFADESA-N 313.419 2.004 0 1 DEAF COc1cc(-c2nc3cc(N)ncc3[nH]2)nn1-c1ccccc1F 587156714 QRLBMUXZAYQTHN-UHFFFAOYSA-N 324.319 2.541 0 1 DEAF CCN(CC)S(=O)(=O)c1ccc2nc(C3=COCC3)[nH]c2c1 586913094 MJJWYOLZEPBMHH-UHFFFAOYSA-N 321.402 2.355 0 1 DEAF Oc1ncnc2[nH]c([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc12 587041609 NVBBOPPAEYQRMV-QWRGUYRKSA-N 313.386 2.005 0 1 DEAF NC(=O)c1ccc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2c1 586879313 KXDLGXSHOWNARW-SOFGYWHQSA-N 307.309 2.427 0 1 DEAF Cc1nc(O)c(Cl)cc1[C@@]1(C)c2nn(C)cc2CCN1C 963954948 NEAOMZQAWMSRII-HNNXBMFYSA-N 306.797 2.234 0 1 DEAF COC(=O)[C@@H]1C[C@@]2(NCCc3c2c(C(C)C)nn3C)C1(C)C 962914291 SHYXSWGTRVJTEO-GTNSWQLSSA-N 305.422 2.104 0 1 DEAF S=C(Nc1cc(-n2cccn2)ncn1)NC1CCCCC1 1772618039 XBMSRQIZRBHZTM-UHFFFAOYSA-N 302.407 2.281 0 1 DEAF O=C(O)CNC(=O)c1c(O)ccc2cc(-c3ccccc3)cnc12 103265006 RDBDVTSVIUFUID-UHFFFAOYSA-N 322.320 2.422 0 1 DEAF COc1cc2c(cc1OC[C@H]1CCN(C)C1)N=C(N)C21CCC1 103244976 JNRMDRJLSGDMSO-LBPRGKRZSA-N 315.417 2.450 0 1 DEAF COc1ccc(OC)c(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]([O-])=C2)c1 101184604 WPRKCHLVBWDEQL-UHFFFAOYSA-N 306.362 2.155 0 1 DEAF CC=C1CN2[C@H]3C[C@]4(Nc5ccccc5C4=O)[C@H]2C[C@H]1[C@H]3CO 2356564341 LQTOLYYQLWIGMJ-IIZUFCTNSA-N 310.397 2.065 0 1 DEAF COc1ccc(S(=O)(=O)N2C[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2)cc1 195408202 NEWMOKGRNPVDLF-BHTHQVBYSA-N 305.399 2.138 0 1 DEAF CC(C)N1CCCCN(C(=O)[C@H]2COc3ccccc3O2)CC1 84672020 ZAIIZQGTDVFPEN-QGZVFWFLSA-N 318.417 2.159 0 1 DEAF CC(C)n1c(=O)c(NCCC(C)(C)C)c2n(c1=O)[C@H](C)CN2 82212190 ZAJJIOYHPCUDPQ-LLVKDONJSA-N 308.426 2.426 0 1 DEAF Cc1nc(Cl)c2c(n1)n(-c1cccc(N(C)C)c1)c(=O)n2C 82152062 RTYAAXVBHJSQCV-UHFFFAOYSA-N 317.780 2.147 0 1 DEAF CC[C@@H](C)NC(=O)c1nc(-c2ccccc2OC)cnc1N 473104292 PAEHQNSGLFXAMD-SNVBAGLBSA-N 300.362 2.263 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2c(C)nccc2[nH]1 587229476 BBAGAAGAIXRKIV-STQMWFEESA-N 316.405 2.303 0 1 DEAF N=c1[nH]c2nc(-c3ccccc3/C=C/C(=O)O)nc-2c(Cl)[nH]1 586881527 XASYYVPIPNPVHA-AATRIKPKSA-N 315.720 2.135 0 1 DEAF Oc1nncc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12 587041961 QQXWIFYBDCGMAC-RYUDHWBXSA-N 313.386 2.005 0 1 DEAF Cc1c(NC(N)=O)cccc1-c1nc2cccc(C(N)=O)c2[nH]1 587239719 NUOKNLAWEWGQEE-UHFFFAOYSA-N 309.329 2.128 0 1 DEAF COC(=O)c1ccc2nc(-c3c(N)cccc3O)[nH]c2c1OC 587250275 LTOYRGISHUAZBW-UHFFFAOYSA-N 313.313 2.313 0 1 DEAF COc1cncc([C@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963021064 GHILQWXRKFRQGX-BUXKBTBVSA-N 323.396 2.407 0 1 DEAF CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C 13805246 NNRWHYYSNAKJDZ-HOTGVXAUSA-N 320.433 2.041 0 1 DEAF CCNC(=O)Nc1ccc2ncc(-c3c(C)n[nH]c3C)nc2n1 200775171 QNCYYKDYYZCTLG-UHFFFAOYSA-N 311.349 2.173 0 1 DEAF FC(F)(F)c1nc2ccccc2c(=NCCc2cnc[nH]2)[nH]1 1857569265 PIWAQDOGOFIUSC-UHFFFAOYSA-N 307.279 2.448 0 1 DEAF CC=Cc1ccc(=O)n2c1[C@H]1C[C@@H](CN(C(=O)CSC)C1)C2 2356309656 ZOSNVVSSUOSTEE-JSGCOSHPSA-N 318.442 2.190 0 1 DEAF C[C@H]1CCC[C@H](NC(=O)CN2C(=O)COc3ccccc32)[C@@H]1C 4687870 YTMLUFUQWQYSHI-MJBXVCDLSA-N 316.401 2.353 0 1 DEAF Cc1ccc(C)n1Nc1ccc(N2[C@@H](C)COC[C@H]2C)nn1 26019364 MSNFFWKEKVQREE-OKILXGFUSA-N 301.394 2.384 0 1 DEAF O=S(=O)(NCCCCc1c[nH]cn1)c1cccc(Cl)c1 26271241 LKBPUDKMARKKOS-UHFFFAOYSA-N 313.810 2.364 0 1 DEAF O=C(/C=C/c1ccccc1)N1C[C@H]2ON=C(c3cccnc3)[C@H]2C1 74377576 OIKBPSDLGMDPAH-IBHATUTGSA-N 319.364 2.356 0 3 DEAF CCOC(=O)c1ncn2c1cc(C(=O)N(C)C)c1ccccc12 653834987 WGNAUICSKGERFC-UHFFFAOYSA-N 311.341 2.366 0 1 DEAF COCCn1ccnc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587390799 OCKOHJXTLRJJIO-AWEZNQCLSA-N 301.346 2.127 0 1 DEAF O=C1C[C@H](c2cnn(CCO)c2)Oc2c1ccc1c2CCCC1 587517287 KJKBBLCLCOZUNJ-QGZVFWFLSA-N 312.369 2.461 0 1 DEAF NS(=O)(=O)Cc1ccc(-c2nc3cc(F)c(F)cc3[nH]2)cc1 586930496 QCFPJYCWOPMHIG-UHFFFAOYSA-N 323.324 2.297 0 1 DEAF C[C@H](CCn1c(=O)[nH]c2c(Cl)cccc2c1=O)n1ccnc1 26381434 PEGRXSYAOLMIDU-SNVBAGLBSA-N 318.764 2.191 0 1 DEAF Cc1nc2c(cnn2-c2ccccc2)c(=O)n1N1CCCCCC1 28951882 DDVYUZDACHYZPV-UHFFFAOYSA-N 323.400 2.403 0 1 DEAF COc1c(C)cc(C(N)=O)c(O)c1C/C=C(\C)CCC(=O)O 27628498 YGJNZDBTJPMHFK-RUDMXATFSA-N 307.346 2.162 0 1 DEAF CN1C(=O)c2cccc(CNCCc3cccs3)c2C1=O 72105540 GRJMFXVNIFVRPC-UHFFFAOYSA-N 300.383 2.306 0 1 DEAF CSCOc1ccc2c(N3CCNCC3)cc(=O)oc2c1C 49942650 ZUIUXONRESFVJM-UHFFFAOYSA-N 320.414 2.210 0 1 DEAF O=C1CS[C@@H](c2cccc(O)c2)N1CCN1CCCCC1 96928640 LLEMNSSTIAAZTJ-INIZCTEOSA-N 306.431 2.452 0 1 DEAF C/C=C1/CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@H]2C[C@H]1[C@@H]3[C@H]5O 256462792 VBEQZFNVRMPLSM-BRIDPBKDSA-N 308.425 2.156 0 1 DEAF CC(C)(CO)NC(=O)c1nn(-c2ccccc2)c2c1C[C@H]1C[C@@H]21 299821054 JQYHRKRHFMYNNN-DGCLKSJQSA-N 311.385 2.033 0 1 DEAF CCCc1c(O)ccc2c1O[C@@]1(C=C(C)N(C)CC1=O)CC2=O 587475154 JSADETMDLOQCTL-SFHVURJKSA-N 315.369 2.467 0 1 DEAF CC(=O)OC[C@@]1(O)CC[C@@H]2[C@@H]3[C@H]1CC[C@@]3(C(=O)O)CC2(C)C 685935902 OXEKRCITAJZJEQ-USXSHJJOSA-N 310.390 2.218 0 1 DEAF biogenic,in-vitro COc1cc(/C=C2\N=C3C=CC=CN3C2=O)cc(OC)c1OC 1772627201 RJQWQFZRUSDKDK-WQLSENKSSA-N 312.325 2.378 0 1 DEAF NC1=CN(Cc2ccccc2)C2=N/C(=C\c3ccccc3)C(=O)N12 102951129 QXAUSNHBKJVORY-WJDWOHSUSA-N 316.364 2.499 0 1 DEAF Cc1ccc2[nH]c3sc(N4CCN(C)CC4)nc3c(=O)c2c1 27734120 MOJOTDZLNBHCEB-UHFFFAOYSA-N 314.414 2.198 0 1 DEAF COC(=O)N[C@@H](Cc1ccc(O)c(CC=C(C)C)c1)C(=O)O 45301068 NOESBYUYAFDXBU-ZDUSSCGKSA-N 307.346 2.253 0 1 DEAF NCCC[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1 49046593 LLONXDMALAUCAK-UHFFFAOYSA-N 305.425 2.326 0 1 DEAF COc1ccc(-c2c(CO)n(C)c3cc4c(cc23)OCO4)cn1 299825472 YLLKRIVXAWRJLS-UHFFFAOYSA-N 312.325 2.470 0 1 DEAF CC[C@@H](N)CN1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 299854455 ZFWWRNPJLZWMSB-CABCVRRESA-N 309.841 2.158 0 1 DEAF CCOC(=O)c1c(-c2nccn2C)[nH]c2c(C(=O)O)cccc12 587637672 FSSYJYOSHWWRLF-UHFFFAOYSA-N 313.313 2.443 0 1 DEAF COc1cc(C[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ncn1 587394187 DDTNODKOZXRHOW-KRWDZBQOSA-N 313.357 2.342 0 1 DEAF O[C@H](CNCCOc1ccccc1F)COc1ccccc1 169347670 WFYFXAHCHNPMFW-CQSZACIVSA-N 305.349 2.234 0 1 DEAF CC1=C[C@@]2(NCCc3c2c(C(C)C)nn3C)C(C(=O)O)=C(C)O1 962923020 XTRCFNQKIZHAAR-QGZVFWFLSA-N 317.389 2.177 0 1 DEAF CC[C@@]1(c2ccccn2)N[C@H](C(=O)O)Cc2cccc(F)c21 962922063 OPUNTJIOWLTPPR-GUYCJALGSA-N 300.333 2.473 0 1 DEAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccc(O)nc1 963636458 QYOXYRYVKMEROQ-BMLIUANNSA-N 300.358 2.428 0 1 DEAF Cc1ccc(C(=O)c2c3ccc(N)cc3nn2CCC(N)=O)cc1 15924834 HRENGHMVHWWPNP-UHFFFAOYSA-N 322.368 2.033 0 3 DEAF NCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1 8954 VNWSJGQXBGKBED-UHFFFAOYSA-N 300.383 2.380 0 1 DEAF COC(=O)[C@@H](CCCC1(c2ccccc2)OCCO1)C(C)=O 1631825 HUBUSXFKKSCIAR-HNNXBMFYSA-N 306.358 2.435 0 1 DEAF Cc1cnc(C)c(N2CCC(C(=O)NCc3ccco3)CC2)n1 4399813 YRGOGLKOPQKOQK-UHFFFAOYSA-N 314.389 2.219 0 3 DEAF CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)[C@@H]1C[C@@H]2CC[C@@H]1C2 100682552 ANWXKCAWLVVCJP-WKSBVSIWSA-N 313.419 2.004 0 1 DEAF COC(=O)NC1=N[C@H]2C=C(Sc3ccccc3)C=C[C@@H]2N1 29321764 HSTSIQIIUYEUQI-STQMWFEESA-N 301.371 2.285 0 1 DEAF CC12CN3CC(C)(CN(C1)C3[C]1C=Cc3ccccc3N1)C2=O 2356872355 BQYYWXRFIZIQRZ-UHFFFAOYSA-N 308.405 2.210 0 1 DEAF COc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1 71294712 PPPFVDDAHQIPCX-UHFFFAOYSA-N 323.809 2.207 0 1 DEAF NC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1 40863434 FYTZKICGKGCOFE-HZPDHXFCSA-N 321.808 2.240 0 1 DEAF C[C@@H](C(=O)c1ccccc1)c1nsnc1N1CCOCC1 49793044 ILXDDWWIFNBJFE-LLVKDONJSA-N 303.387 2.361 0 1 DEAF C[C@@H]1CCCCN1c1n[n+](=O)c2cc3c(cc2n1O)CCC3 95578288 ZUYCWTRFKTWJSX-LLVKDONJSA-N 301.370 2.056 0 1 DEAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cccc(C(N)=O)c2[nH]1 587164404 USGMIBDEEXBCCM-HNNXBMFYSA-N 312.348 2.452 0 1 DEAF COc1cc2c3c(c1)O[C@]1(CC=Cn4c(C=O)cnc41)[C@@H](C2)C3=O 587436567 RFWKXEXJUXVMBD-SCLBCKFNSA-N 322.320 2.222 0 1 DEAF COc1cc2c3c(c1)O[C@H](C(=O)c1ccc(O)cc1)[C@@H](C2)C3=O 587448568 FSVJVOLKLKFXDR-UGSOOPFHSA-N 310.305 2.400 0 1 DEAF CCc1ccc(C(=O)CCc2nc3c(O)nc(O)nc3[nH]2)cc1 587956582 GJOLWTUIFNVTLN-UHFFFAOYSA-N 312.329 2.142 0 1 DEAF CN(C)S(=O)(=O)c1ccc2nc(C(C)(C)Cl)[nH]c2c1 587007738 HJHVFXQLRPHJQY-UHFFFAOYSA-N 301.799 2.287 0 1 DEAF Nc1cccc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1C(=O)O 587250893 VCGKIBLGZUGZGC-UHFFFAOYSA-N 311.297 2.282 0 1 DEAF COc1ccc(CNC(=O)Cn2cc3c(n2)CCCCC3)cc1 5148684 ZKYLEBUPOQAVNH-UHFFFAOYSA-N 313.401 2.477 0 3 DEAF O=C(NC[C@H]1CCCCN1)c1cccc(OCC(F)(F)F)c1 169339360 QMQVDQUQXPGDSJ-GFCCVEGCSA-N 316.323 2.500 0 1 DEAF O=C1C[C@H](CN2CCN(c3ccccn3)CC2)Cc2occc21 13471693 IVSGQJPRVWTHND-AWEZNQCLSA-N 311.385 2.242 0 1 DEAF C[C@H](Cc1c[nH]cn1)NS(=O)(=O)c1ccc2ccccc2c1 29485903 LOQXSSJCGYOAJJ-GFCCVEGCSA-N 315.398 2.472 0 1 DEAF Cn1nc(C(=O)O)c2c1-c1nc(Nc3ccccc3)ncc1CC2 39001795 ZOBRPBVIEUWYJR-UHFFFAOYSA-N 321.340 2.418 0 1 DEAF in-vivo Nc1nc(N[C@H]2CCNC2)c2cc(-c3ccc(F)cc3)[nH]c2n1 95594085 YEINRMPXNIQVIV-NSHDSACASA-N 312.352 2.120 0 1 DEAF Cc1cncn1CCCNC(=S)Nc1ccc2nc[nH]c2c1 96271489 OASJNKBNBWLAJD-UHFFFAOYSA-N 314.418 2.445 0 1 DEAF O=C(O)c1ccc(-n2ncc3ccc(Cl)cc3c2=O)nc1 587652797 KMTWMHWQSCRFSZ-UHFFFAOYSA-N 301.689 2.132 0 1 DEAF COC(=O)c1cc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2cn1 586908360 NNPZITVRIZIBCP-UHFFFAOYSA-N 323.308 2.383 0 1 DEAF Cc1cc(Br)cc2nc(C[C@@H](O)CC(=O)O)[nH]c12 586892638 URZGHTYDMCDUHU-MRVPVSSYSA-N 313.151 2.012 0 1 DEAF CC(C)OC(=O)C1(c2nc3c(N)ccnc3[nH]2)CC(F)(F)C1 587131813 UXIKJBXQRAYJIC-UHFFFAOYSA-N 310.304 2.159 0 1 DEAF Cc1cc(CN)sc1S(=O)(=O)N1CCc2ccccc21 1857545231 VZIZILOOLQXWGR-UHFFFAOYSA-N 308.428 2.267 0 1 DEAF CC[C@H](C)C[C@@H]1C(=O)N[C@H]([C@@H](O)c2c[nH]c3ccccc23)N1C 14587335 GTDFXRKUIBRIBP-FKSAFCJBSA-N 315.417 2.394 0 1 DEAF biogenic CS(=O)(=O)Cc1nc(-c2cc3ccccc3[nH]c2=O)cs1 14974785 XMXPIQYFFZLPFX-UHFFFAOYSA-N 320.395 2.196 0 1 DEAF O=C(NCCC1=CCCCC1)c1c(O)nc2ccccn2c1=O 15943845 NVKPRCFOYHWRDU-UHFFFAOYSA-N 313.357 2.020 0 1 DEAF COC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]1[C@@H](C)C(=O)c1ccccc1 490359 GKFCOOTYWRPLRI-KGYLQXTDSA-N 304.342 2.246 0 1 DEAF O=c1cccc2n1C[C@@H]1C[C@@H]2CN(Cc2ccc3c(c2)OCO3)C1 101392635 VZFXWAWGHQSKOJ-HUUCEWRRSA-N 324.380 2.196 0 1 DEAF Cc1csc2nc(=O)c(C(=O)N[C@@H]3CCCC[C@H]3C)c(O)n12 100562837 BHMBIWIVSJEWIH-PSASIEDQSA-N 321.402 2.079 0 3 DEAF CO[C@@H]1OC[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@]132 100777201 VFJHHENNFQFTOV-KCLTTYGPSA-N 324.417 2.114 0 1 DEAF endogenous,in-man COc1ccccc1CNc1ncnc2c(C(N)=O)cccc12 114344430 DMIBEQVTPKEHBE-UHFFFAOYSA-N 308.341 2.349 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@@H]2CCCN(C2)C1 27750737 ORFRMUFRRDVXRX-WDEREUQCSA-N 323.824 2.145 0 1 DEAF Cc1ccccc1-c1nc(CNCCN2CCOCC2)co1 72181846 VVEMSXXGNZWDCB-UHFFFAOYSA-N 301.390 2.072 0 1 DEAF CC(=O)Nc1ccc(C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)cc1 621476472 AZCPMPYMZJSTDZ-MQMHXKEQSA-N 304.346 2.018 0 1 DEAF Cc1cncc([C@H]2CCCN(C(=O)c3ccc(C)nc3O)C2)n1 299850808 CHJHKMWUGNQLKK-ZDUSSCGKSA-N 312.373 2.214 0 1 DEAF CCC[C@@H](C)Nc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C 299885177 VBDWEVHDAUCFRE-CHWSQXEVSA-N 305.426 2.087 0 1 DEAF Cc1cc(CSc2nc3c(O)nc(N)nc3[nH]2)ccc1F 653880684 TXHHWAFVWZXJEA-UHFFFAOYSA-N 305.338 2.381 0 1 DEAF FC(F)(F)c1cc(C2CC2)n(Cc2nc3cnncc3[nH]2)n1 587117129 DUFJLZNQCDXDMW-UHFFFAOYSA-N 308.267 2.494 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@@H]2[C@H]3C[C@H]4[C@H]2C(=O)[C@@H]2[C@H]4[C@H]3[C@H]21 587407902 LXFNVVBZTPGUNE-BIEQDNLGSA-N 321.376 2.238 0 1 DEAF CCCc1c(O)ccc2c1O[C@H](c1cnc(O)nc1O)CC2=O 587488845 KPURQQOPWKIDED-ZDUSSCGKSA-N 316.313 2.252 0 1 DEAF Cc1ccnc2[nH]c(CNC(=O)[C@@H](C)Oc3ccccc3)nc12 587223140 AFBPMYSZHPRLOH-GFCCVEGCSA-N 310.357 2.350 0 1 DEAF COC(=O)/C(C)=C/Cc1cc2ccc(O)c(OC)c2oc1=O 13337209 VOYTXVCFUOMPAS-RUDMXATFSA-N 304.298 2.169 0 1 DEAF CO[C@H](c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@@H](O)C(=O)N1C 14927471 MNNOPIIJDXUZST-XMTFNYHQSA-N 311.381 2.359 0 1 DEAF endogenous,in-man CC(C)CNC(=O)OCc1cn(Cc2ccccc2F)nn1 203462198 BNGPHMSRDAMTED-UHFFFAOYSA-N 306.341 2.348 0 3 DEAF O=c1ccc2ccc(OC[C@H]3CCCN(CCCO)C3)cc2o1 1857602752 RNMXKJQESIXQCJ-AWEZNQCLSA-N 317.385 2.266 0 1 DEAF COc1ccc([C@@]2(C(F)(F)F)NC(=O)N(C)C(=O)N2C)cc1 3165209 JPJKHBQYAJCTSB-GFCCVEGCSA-N 317.267 2.117 0 3 DEAF Cc1ccc(NC(=O)c2cc(N(C)C)ccc2[P@@H](=O)O)cc1 3263931 CVWCTGMPMUFEII-UHFFFAOYSA-N 318.313 2.406 0 1 DEAF CO[C@@H](c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@@H](O)C(=O)N1C 100772312 MNNOPIIJDXUZST-FJIDUMEYSA-N 311.381 2.359 0 1 DEAF endogenous,in-man CC(C)(C)CC(=O)N1C[C@H]2C[C@H]1C(=O)Nc1ccccc1O2 2356302231 PIFGFFSGTXBUNW-YPMHNXCESA-N 302.374 2.423 0 1 DEAF COc1ccc(OC)c(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3C)c1 100807561 UNKGAMBQFDJHTN-STQMWFEESA-N 319.405 2.451 0 1 DEAF NC(=O)CNCc1ccc(OCc2ccc(Cl)cc2)cc1 28711466 OIWXOGDFIRHEKD-UHFFFAOYSA-N 304.777 2.494 0 1 DEAF in-vivo CC(C)(C)C(=O)Oc1coc(COC2CCOCC2)cc1=O 26007141 HLFOHHJDVLKFEQ-UHFFFAOYSA-N 310.346 2.287 0 1 DEAF O=c1oc2ccccc2n1CCN1CCN(c2ccccc2)CC1 27558680 WZUMWSWYFCGWJZ-UHFFFAOYSA-N 323.396 2.417 0 1 DEAF CC(=O)O[C@@H]1CC(C)=CCC(=O)[C@H](C)C[C@@H]2OC(=O)[C@H](C)[C@@H]21 2356648782 PRGOXDRZYVDBGK-HUEQCLLISA-N 308.374 2.431 0 1 DEAF CC(C)C(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)=C(O)O 69488263 LFKOSJALBPUTMX-LBPRGKRZSA-N 303.362 2.095 0 1 DEAF endogenous,in-vitro COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@@H]2CCCCN2C1 39285481 XVILTQQTMCWFOP-MNOVXSKESA-N 323.824 2.287 0 1 DEAF COc1c2ccoc2cc2oc(=O)c(C[C@H](O)C(C)(C)O)cc12 15150245 DAVFRMKSTZLULF-AWEZNQCLSA-N 318.325 2.222 0 1 DEAF biogenic CCc1c(-c2ccc(N(C)C)cc2F)[nH]c(=O)c(C(=O)O)c1O 142743403 HUMDPGGUGHOODN-UHFFFAOYSA-N 320.320 2.213 0 1 DEAF O=C1OC[C@H](Cc2cccc(O)c2)[C@H]1[C@H](O)c1cccc(O)c1 95620819 NRAPUSPCLWHFAN-RRQGHBQHSA-N 314.337 2.163 0 1 DEAF endogenous,in-man C[C@@]1(c2cc(NCC(F)(F)F)ccc2F)COCC(N)=N1 143037644 FOMKAUKZKZNSRI-LBPRGKRZSA-N 305.275 2.403 0 1 DEAF Cc1nnc(N2C[C@H](Oc3ccccn3)[C@H]3OCCC[C@H]32)s1 96040955 AIUKPSWVJAYLKO-DYEKYZERSA-N 318.402 2.057 0 1 DEAF Oc1nc(=Cc2ccc(Cl)cc2)c(O)nc1=Cc1ccccc1 253863483 HHUPKFZZDPUAAU-UHFFFAOYSA-N 324.767 2.199 0 1 DEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(=O)O)N1 587832495 YZEYSTXKMZATTL-SREIQFSDSA-N 302.143 2.422 0 1 DEAF CCOC(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587559961 QYICWPPIMGIUAD-UHFFFAOYSA-N 311.297 2.280 0 1 DEAF COCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)nn1 587517575 PVELOLCEDPCFPT-MRXNPFEDSA-N 313.357 2.467 0 1 DEAF COc1cc2c3c(c1)O[C@](Cn1cncn1)(C(C)C)[C@@H](C2)C3=O 587432978 UGDRBOXXASKMRG-SUMWQHHRSA-N 313.357 2.129 0 1 DEAF COc1ccc(C[C@@H](C)c2nc3c(N)ncnc3[nH]2)cc1OC 587927378 TXVGDWRDEYLYDP-SECBINFHSA-N 313.361 2.299 0 1 DEAF COCc1ncc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587436770 STJSBMHRQZVRPR-SJKOYZFVSA-N 312.325 2.120 0 1 DEAF O=C(O)[C@@H]1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1 13760792 BUCRNJQHAKLPNZ-INIZCTEOSA-N 318.373 2.033 0 1 DEAF CC(C)CNC(=O)OCc1cn(Cc2c(F)cccc2F)nn1 203462283 JFRQEJHJKHCTTA-UHFFFAOYSA-N 324.331 2.487 0 3 DEAF N#CN1CCO[C@H](C(=O)Nc2ccc(-c3ccccc3)cc2)C1 1857599040 BVHBQNYXBZCWFG-KRWDZBQOSA-N 307.353 2.474 0 1 DEAF CN[C@@H](C)CCNCCCCCCCNCC[C@@H](C)NC 18141045 LXAPBJWJUXHJMY-CALCHBBNSA-N 300.535 2.112 0 1 DEAF O=c1c2c(ncn2CCCO)c2cccnc2n1-c1ccccc1 26720441 VMYLVWIWVUFBJC-UHFFFAOYSA-N 320.352 2.118 0 1 DEAF COc1cccc(NC(=O)[C@@]2(C)CCN2C(=O)CC2CC2)c1 61905383 YZZGAIUQKJMDNL-QGZVFWFLSA-N 302.374 2.425 0 3 DEAF CN1CCC=C([C@H]2CN(C(=O)c3ccc(Cl)cc3)CCO2)C1 49072267 YAKFJWJZVDCLPF-MRXNPFEDSA-N 320.820 2.443 0 1 DEAF COc1cccc(-c2ccc(NC(=O)[C@@](C)(N)CO)cc2)c1 40897939 SAFKXDCLAPKUCP-KRWDZBQOSA-N 300.358 2.010 0 1 DEAF CN1CCN(c2[nH]cnc3c4cc(Cl)ccc4nc2-3)CC1 299858834 HBSMODPHBXIBIK-UHFFFAOYSA-N 301.781 2.468 0 1 DEAF COC(=O)C(=O)c1c(-c2cccnc2)[nH]c2c(C(=O)O)cccc12 587639488 XUWPGBXRFQDQHP-UHFFFAOYSA-N 324.292 2.284 0 1 DEAF Oc1nc(O)c2nc(Cc3ccccc3C(F)(F)F)[nH]c2n1 587109163 YQZQIRCCMURNGJ-UHFFFAOYSA-N 310.235 2.374 0 1 DEAF N[C@@H](c1ccsc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587027498 RKLYWXNRPCQKQQ-ZDUSSCGKSA-N 300.343 2.003 0 1 DEAF Nc1cccc(C(=O)O)c1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 587248338 NMWIPUZCDPDAMZ-UHFFFAOYSA-N 323.234 2.271 0 1 DEAF CCOC(=O)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593078 BVIQUQSWJMNSKP-CJNGLKHVSA-N 314.293 2.286 0 1 DEAF Cc1ccnc2[nH]c(-c3cnc4ncnn4c3C(F)F)nc12 587128875 RXNMQSMQMRVZMT-UHFFFAOYSA-N 301.260 2.309 0 1 DEAF COc1cccc2c3c(cnc12)CCNC31CC(OC(C)=O)C1 963035594 OBNBJQZHQIJTDG-UHFFFAOYSA-N 312.369 2.310 0 1 DEAF CCC[C@@H](OC(C)=O)C1=C(Br)[C@@](C)(OC)OC1=O 13379604 KZVSYNZEHWQHJE-PELKAZGASA-N 321.167 2.287 0 1 DEAF biogenic N#CN1CC[C@H](CC(=O)Nc2nnc(-c3ccccc3)s2)C1 1857557364 ZFIXWRFMOBNIJI-LLVKDONJSA-N 313.386 2.337 0 1 DEAF CC1=C(C(=O)OCC(F)(F)F)[C@@H](c2cccs2)NC(=O)N1 1857572202 SHCFHYGBKTZFLW-SECBINFHSA-N 320.292 2.482 0 1 DEAF COc1cccc(NC(=O)CN(C)C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)c1 6602028 RXBPENPWWFCZRN-DVOMOZLQSA-N 314.385 2.304 0 1 DEAF CCCC(=O)N1CC[C@]1(C)C(=O)Nc1cc(OC)ccc1OC 61927908 WNKZIYCKMIMSKU-QGZVFWFLSA-N 320.389 2.433 0 3 DEAF C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccncn4)cc3c21 28901931 GYLUFIDGYTYMOQ-VIFPVBQESA-N 321.340 2.057 0 1 DEAF CCc1ccc(O)c(OC)c1C(=O)NC[C@@H]1CCCN1CC 64453505 VUTOMIJXJZXCIM-ZDUSSCGKSA-N 306.406 2.177 0 1 DEAF O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(n2ccnn2)CC1 43078287 DIBROLGRIJOMRQ-JKSUJKDBSA-N 311.389 2.181 0 1 DEAF O=C(O)/C=C/c1cccc(-c2cncc(N3CCCNCC3)n2)c1 40846719 BNLMRXUZCYLPPZ-AATRIKPKSA-N 324.384 2.041 0 1 DEAF Cc1nc(N)nc2c1cc(-c1cnn(C)c1)c(=O)n2C1CCCC1 140052653 UWVNMFMZWBKRHY-UHFFFAOYSA-N 324.388 2.198 0 1 DEAF Cc1ccc(CCCNc2cc(Cl)cn3c(=O)[nH]nc23)cn1 96907539 JRCSXGCSTOIVSA-UHFFFAOYSA-N 317.780 2.424 0 1 DEAF CN1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCCC1 95894024 MCKBGGUJVDZGQD-RCCFBDPRSA-N 314.429 2.372 0 1 DEAF CCCN1CC[C@H]2OC[C@H](C(=O)Nc3cccnc3)C[C@@H]2C1 299843870 YYKPQFTXGCNVST-IIAWOOMASA-N 303.406 2.157 0 1 DEAF COc1cncc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c12 587119604 ZZZVKSLQJGZZIO-UHFFFAOYSA-N 311.267 2.425 0 1 DEAF O[C@H](c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C1CCOCC1 586912284 BOLNJWQEHYMROQ-LBPRGKRZSA-N 312.272 2.344 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CNC(=O)C1CCCC1)O2 587387403 PPVPKZVTBGJFLY-LBPRGKRZSA-N 302.374 2.217 0 1 DEAF CCN1CCC([C@]2(C)NCCc3c(C(=O)O)cccc32)CC1 963129455 FDGZYBPDDSDMRU-SFHVURJKSA-N 302.418 2.478 0 1 DEAF C[C@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1 13780485 ZGESLRBWQWRGEC-CJNGLKHVSA-N 309.369 2.381 0 1 DEAF CCN(CC)c1ncccc1CNC(=O)[C@@H](C)n1cccn1 20784739 HSRKPOUGSJFDSK-CYBMUJFWSA-N 301.394 2.002 0 1 DEAF c1c2c(cc3c1OCO3)C[C@H]1NCc3c(ccc4c3OCO4)[C@@H]1C2 2356402622 MJUAQZLHVCULML-DZGCQCFKSA-N 323.348 2.498 0 1 DEAF CC=C1CN2CC[C@]34c5ccccc5N(C(C)=O)[C@@H]3C(=O)[C@H]1C[C@@H]24 2356769100 WNANGLZBLULYIC-XFHUWUJUSA-N 322.408 2.283 0 1 DEAF O=C(N[C@@H](c1ccccn1)C1CC(O)C1)c1cccn1C1CC1 230551381 RTENRCGRMXRVBF-MKTAYPAQSA-N 311.385 2.460 0 1 DEAF O=c1[nH]c(Oc2cnn(-c3ccccc3)c2)nc2cnccc12 653699220 IPDIESXEMULFGM-UHFFFAOYSA-N 305.297 2.296 0 1 DEAF FC(Br)(Br)c1nc2ncc[nH]c-2n1 587087696 STOCAPMYLULWPE-UHFFFAOYSA-N 309.924 2.174 0 1 DEAF COC(=O)C[C@@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445208 XRPRWBAJSCYMOW-PXAZEXFGSA-N 302.326 2.155 0 1 DEAF CCOC(=O)[C@]1(c2ccc[nH]2)CC(=O)c2cc(C)cc(N)c2O1 587396773 PEXSWFMSIQLDPM-QGZVFWFLSA-N 314.341 2.329 0 1 DEAF COc1ccc(Cc2cnc3nc(O)nc(O)c3c2)cc1F 587368050 HHSOLMRYKJCKNH-UHFFFAOYSA-N 301.277 2.175 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(CC=CN(C)C1=O)CC2=O 587490596 YRJWKAKCQRWHAL-QGZVFWFLSA-N 301.342 2.425 0 1 DEAF O=S(=O)(/C=C\c1nc2c(Cl)ncnc2[nH]1)c1ccccc1 586924786 VMAIUWUVTOSMNT-SREVYHEPSA-N 320.761 2.451 0 1 DEAF N=c1ncc2cc(NC(=O)C(Cl)(Cl)Cl)ccc2[nH]1 1857552758 VTGLSNPPJLHGSZ-UHFFFAOYSA-N 305.552 2.351 0 1 DEAF O[C@H]1CCC[C@@H]1Nc1nc(-c2ccncc2)nc2cnccc12 1857561464 KLRVBQBFDCULDA-ZFWWWQNUSA-N 307.357 2.412 0 1 DEAF Cc1ccc(-n2nnc(-c3nc(-c4ccncc4)no3)c2N)cc1 6868116 OKPYTUDRVXUERK-UHFFFAOYSA-N 319.328 2.270 0 1 DEAF O=c1ccc2cc(OC[C@H](O)CNCc3ccccc3)ccc2[nH]1 27184462 ZZRDVYVGKWAZME-MRXNPFEDSA-N 324.380 2.058 0 1 DEAF O=C(NC[C@H]1CCCO1)c1noc2c1CCc1sccc1-2 21915580 AZFZVTOYEGZPEM-SECBINFHSA-N 304.371 2.411 0 1 DEAF O=C1[C@@H]2Cc3ccccc3N2C(=O)N1CCCN1CCCCC1 28523690 QBXCYFQWHFUZDM-INIZCTEOSA-N 313.401 2.256 0 1 DEAF CC(=O)c1ccc(N2C[C@@H](Cn3sccc3=O)OC2=O)cc1 45299781 HNHVBMNUJDZNRO-ZDUSSCGKSA-N 318.354 2.138 0 1 DEAF C[C@H]1CN(c2ccccn2)C[C@]12CCN(Cc1cccnc1)C2=O 299842043 BWENZHZNEISDNX-HNAYVOBHSA-N 322.412 2.352 0 1 DEAF Nc1cc(C(=O)O)ccc1Cc1nc2ccc(Cl)nc2[nH]1 587248881 AOBWWEFZUNUUOV-UHFFFAOYSA-N 302.721 2.483 0 1 DEAF N=c1[nH]c2nc(C[C@H]3OCCc4ccsc43)nc-2c(Cl)[nH]1 587036724 KSYLUCZAQDHLMP-SSDOTTSWSA-N 321.793 2.288 0 1 DEAF O=C(c1cccc(Cl)c1)c1ccc2c(O)nc(O)nc2n1 587368862 QEYXOTUVVIZQNC-UHFFFAOYSA-N 301.689 2.320 0 1 DEAF COC[C@]1(CC(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587524480 RKVDCTTTXXGLQG-QGZVFWFLSA-N 304.342 2.391 0 1 DEAF O[C@H](c1ccc(Br)cc1)c1nc2ncc[nH]c-2n1 586997373 QEVKVNAMQRTSOF-SECBINFHSA-N 305.135 2.149 0 1 DEAF COc1ccc2c(c1)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C(=O)N2 587401926 TWAWEKLNKNXVNP-GOSISDBHSA-N 324.336 2.399 0 1 DEAF CC1(C)OC(=O)C(c2nc3cc(Cl)c(Cl)nc3[nH]2)=C1N 587255643 UPMPYIZOOMWNGE-UHFFFAOYSA-N 313.144 2.270 0 1 DEAF Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccccc3)ccc21 1772657367 MREZOHBMPINXNX-UHFFFAOYSA-N 314.366 2.339 0 1 DEAF CN1CCC[C@]2(CCN(C(=O)C3(c4ccccc4)CC3)C2)C1=O 12439510 HNFQOSSSPILSBW-GOSISDBHSA-N 312.413 2.189 0 1 DEAF COc1cc2ncc(N[C@@H]3CCC[C@@H](N)C3)nc2cc1OC 13538832 VCHKFHNYXXARNR-GHMZBOCLSA-N 302.378 2.329 0 1 DEAF C[C@H](NC1=NS(=O)(=O)c2cc(Cl)cnc2N1)C(C)(C)C 13558200 NYFKYCPCICFRRK-ZETCQYMHSA-N 316.814 2.229 0 1 DEAF COc1ccc(CSc2nc3nc(C)cc(=O)n3[nH]2)cc1 169728249 GTJVBFBPYXYDBN-UHFFFAOYSA-N 302.359 2.027 0 1 DEAF CCOC(=O)Cn1nc(Nc2ccc(Cl)cc2)ccc1=O 103211166 FPOQDROJHUGHSK-UHFFFAOYSA-N 307.737 2.203 0 1 DEAF CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2NC(=O)[C@@H](O)c1ccccc1 103285688 WXBVCFZEAKPKQK-NSIVTLKISA-N 303.402 2.022 0 1 DEAF CCN1CC(C)(C)OC(=O)[C@@H]1CC(=O)NCc1cccc(C)c1 117779337 DVALFPLRBAATQQ-HNNXBMFYSA-N 318.417 2.027 0 1 DEAF Nc1ccc([C@]2(O)C(=O)Nc3cc(C(F)(F)F)ccc32)c(O)c1 29251640 WRSXXZODADYNAH-AWEZNQCLSA-N 324.258 2.181 0 1 DEAF CN1C[C@H]2CN(C(=O)c3ccc(Cl)cc3)CCN2C(C)(C)C1 2356722329 DBGLZBQRTMCMQR-HNNXBMFYSA-N 321.852 2.190 0 1 DEAF Cc1cc(=O)oc2ccc(OC[C@H](O)CN3CCCCC3)cc12 40918270 AEMRYWAFELZCQN-CQSZACIVSA-N 317.385 2.327 0 1 DEAF COc1nn(Cc2ccc(OCc3ccccc3)cc2)c(=O)o1 473121096 FIJCLIUDXNOIRR-UHFFFAOYSA-N 312.325 2.472 0 1 DEAF Sc1nnc(SCc2nc3c(Cl)ncnc3[nH]2)s1 587025517 NRGCMFODMVBIMO-UHFFFAOYSA-N 316.824 2.439 0 1 DEAF COC(=O)c1ccc2nc(-c3c(N)cccc3C(=O)O)[nH]c2c1 587248459 QHBRDMDLDDMVOI-UHFFFAOYSA-N 311.297 2.297 0 1 DEAF CCS(=O)(=O)NCCCc1nc2ccc(Cl)c(C)c2[nH]1 586942913 TUPJHQRKJQYHRG-UHFFFAOYSA-N 315.826 2.397 0 1 DEAF COC(=O)c1ccc2nc(Cc3cccc(NC(C)=O)c3)[nH]c2n1 587241920 FAWUSRQVENNJMA-UHFFFAOYSA-N 324.340 2.294 0 1 DEAF Nc1cc2c(cc1Cl)Cc1cc3c(O)nc(O)nc3nc1-2 587368280 FUEZIUMQOCDFAL-UHFFFAOYSA-N 300.705 2.243 0 1 DEAF O=C1C[C@H](c2c[nH]c3cc(Br)c(F)cc23)C(=O)N1 1772587600 JRYOXPDUKRVFKK-ZCFIWIBFSA-N 311.110 2.200 0 1 DEAF O=C1CCN(Cc2ccccc2)CCN1[C@H](CO)c1ccccc1 12474551 WYLZFVYUTHLFFY-LJQANCHMSA-N 324.424 2.455 0 3 DEAF CC(=O)O[C@@H]1C[C@@H]2C[C@@H](OC(=O)c3ccc(C)cc3)C[C@@H]1N2C 169350413 NTZOZKDURVROTI-VVLHAWIVSA-N 317.385 2.319 0 1 DEAF O=S(=O)(NC[C@H](O)/C=C/c1ccccc1)c1ccc(F)cc1 1857638511 BREGZPLZYYRADC-RZIFZGNASA-N 321.373 2.178 0 1 DEAF C[C@@H]1C[C@@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@H]23)OC1=O 1857648907 ZZJDHIZRVHSRHS-GSRDEEQKSA-N 300.310 2.266 0 1 DEAF COc1ccccc1Sc1c(C)c2c(N)[nH]c(=N)nc2n1C 1857756188 OXBQXSXKYSCHQC-UHFFFAOYSA-N 315.402 2.431 0 1 DEAF O=C(COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)NC(=O)NC1CCCC1 101922475 JAVHWSZUKYOSCI-UPJWGTAASA-N 322.405 2.124 0 1 DEAF O=c1n(-c2ccccc2)nnn1-c1ccccc1Br 53230820 VQFZVOOYOIGSPG-UHFFFAOYSA-N 317.146 2.181 0 1 DEAF CC(C)CNC(=O)[C@]1(C)CCCCCN1C(=O)c1csnn1 61927047 WEBNFKXUCZFHRN-HNNXBMFYSA-N 324.450 2.085 0 3 DEAF COCCNC(=O)[C@]1(C)CCCN(Cc2cccc(F)c2)C1 61904692 HKDOULZJUPDTBE-QGZVFWFLSA-N 308.397 2.190 0 3 DEAF O=c1[nH]ccc2cc(NS(=O)(=O)Cc3ccccc3)ccc12 49037545 INMMQIQAKXYUED-UHFFFAOYSA-N 314.366 2.470 0 1 DEAF C[Si](C)(C)/C(Br)=C\CCN1C(=O)CC[C@H]1O 195457386 BNVUDOZPFQOEMF-HYHWUIIZSA-N 306.276 2.474 0 1 DEAF CN1[C@@H]2CN(C(=O)C3CCCCC3)c3ccccc3[C@@H]2[C@@H]1CO 95894541 WONCUPNUAUXHCN-SQNIBIBYSA-N 314.429 2.372 0 1 DEAF CCOC(=O)c1ncn2c1CN(CC)C(=O)c1cc(F)ccc1-2 95594419 WJTQEUPMSZSJSK-UHFFFAOYSA-N 317.320 2.164 0 1 DEAF CN[C@H](c1cccnc1)c1nc2cc(Br)cnc2[nH]1 587220472 CIOOJAUFHQDDOH-LLVKDONJSA-N 318.178 2.424 0 1 DEAF COc1cc2c3c(c1)O[C@](CC1OCCO1)(C1CC1)[C@@H](C2)C3=O 587451832 BUDORQQPIKORCN-SCLBCKFNSA-N 316.353 2.354 0 1 DEAF NC(=O)NCCC[C@H](N)c1nc2cc(Cl)c(Cl)cc2[nH]1 587260533 YPDCCAQZYMURHV-QMMMGPOBSA-N 316.192 2.318 0 1 DEAF CN(CCO)c1ccc(-c2nc3nc(Cl)c[nH]c-3n2)cc1 587192931 LDALDCRITHSGDN-UHFFFAOYSA-N 303.753 2.053 0 1 DEAF CCOCCOCc1nc2ccc(OCCN(C)C)cc2[nH]1 587777589 BFHOJOINABMLTC-UHFFFAOYSA-N 307.394 2.056 0 1 DEAF COC(=O)C1(C)CC2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587441737 HFNYWFJOIPJKII-LBWKMTJJSA-N 302.326 2.155 0 1 DEAF CCOC(=O)[C@@]1(c2ccccc2F)NCCc2ccc(O)cc21 963341140 LIGAXMVGGFVAIB-SFHVURJKSA-N 315.344 2.484 0 1 DEAF COc1ccc(CN2C[C@@H]3CN(CC(C)C)CCN3C2=O)cc1 2356414183 QSVCPHXJGRHHOZ-INIZCTEOSA-N 317.433 2.273 0 1 DEAF COc1ccc(Cl)cc1Nc1nc(N)nc(N2CCCC2)n1 28824327 MOSKBDMHCGNDDU-UHFFFAOYSA-N 320.784 2.460 0 1 DEAF Fc1ccc(-c2nc(CNCCCN3CCOCC3)co2)cc1 72101759 URSXYMWHEFHTKR-UHFFFAOYSA-N 319.380 2.293 0 1 DEAF COC(=O)c1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1 22939717 MGBUATLXUGLLFO-GOSISDBHSA-N 310.397 2.468 0 1 DEAF NC(=O)c1ccc(OC[C@H]2CN(c3ccccc3)C(=O)O2)cc1 49784721 ZWXFCUZKPFDPGP-OAHLLOKOSA-N 312.325 2.190 0 1 DEAF C[C@H](CCON1C(N)=NC(N)=NC1(C)C)c1ccc(Cl)cc1 45186745 IGIJRSYDNONKDE-SNVBAGLBSA-N 323.828 2.446 0 1 DEAF CNC(=O)c1cc(C(N)=O)cc2c1O[C@H](C)[C@H]2c1ccccc1 1911586495 OMQTZUXVKUMSEE-BMIGLBTASA-N 310.353 2.058 0 1 DEAF CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1F 95566096 FSTPGTUPFFEIFL-JTQLQIEISA-N 318.270 2.082 0 1 DEAF C[C@H](c1nc2ccc(S(C)(=O)=O)cc2[nH]1)n1cc(Cl)cn1 587082115 KQORUXYPLIWUIS-MRVPVSSYSA-N 324.793 2.426 0 1 DEAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](N)C3CC3)[nH]c2c1 587255536 JXBKEIDLMDKVOL-CQSZACIVSA-N 322.434 2.003 0 1 DEAF CCC(=O)C[C@]1(C2CC2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963508711 LWFOAXBIAHBHCE-MAUKXSAKSA-N 317.385 2.274 0 1 DEAF CC(C)Cc1oc(N(C)C)nc1-c1ccc(P(=O)(O)O)o1 169326729 FHGCYBDNPSKLAB-UHFFFAOYSA-N 314.278 2.002 0 1 DEAF O=C(NCc1ccccn1)[C@@H]1CCC(=O)N1C1CCCCC1 220225 DEOCHMDPSILWAZ-HNNXBMFYSA-N 301.390 2.022 0 3 DEAF CSc1nc2sc3c(c2c2nnnn12)CC(C)(C)OC3 495680 SLROFLGNGWTQPZ-UHFFFAOYSA-N 307.404 2.307 0 3 DEAF c1cncc(-c2cnc([C@H]3COCCN3Cc3ccncc3)[nH]2)c1 2356300528 XIJQMUHXWJJNTO-QGZVFWFLSA-N 321.384 2.440 0 1 DEAF Cc1nc(NCC23CCCN2CCC3)cc([C@@H]2CCCNC2)n1 67788856 RVDZAPPSZNAGJN-OAHLLOKOSA-N 315.465 2.292 0 1 DEAF CCCCCn1ncc2c(N)c(C(=O)NCC3CC3)cnc21 26575792 SDRPZTZZGRXYKK-UHFFFAOYSA-N 301.394 2.344 0 1 DEAF CC=C1CN2[C@H]3C[C@]4(Nc5ccccc5C4=O)[C@H]2C[C@H]1[C@@H]3CO 2356564345 LQTOLYYQLWIGMJ-RTOBDTNUSA-N 310.397 2.065 0 1 DEAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CCN2CCCC2)CC[C@@H]1O 2356835842 KUTXKVARPRNUBN-YESZJQIVSA-N 318.417 2.020 0 1 DEAF N=c1nc2ncc(Cc3ccc(Cl)c(Cl)c3)nc2c(N)[nH]1 1911582929 MXSOUXKPWFFDIN-UHFFFAOYSA-N 321.171 2.312 0 1 DEAF COC(=O)[C@H](NC(=O)c1coc(-c2cccs2)n1)C(C)C 82082658 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O=S1(=O)CCO[C@H]2CCCC[C@@H]2N1Cc1cccc(F)c1 36382995 KQVOKHSPZCHFOH-GJZGRUSLSA-N 313.394 2.299 0 1 DEAF O=C(c1ccco1)c1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12 377841255 WXWONPPPISMIGB-UHFFFAOYSA-O 315.696 2.208 0 1 DEAF CN[C@H](c1cccnc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587224182 QFMHDSAWSGVRRQ-SECBINFHSA-N 308.267 2.027 0 1 DEAF Nc1ncccc1Cc1nc2c(Br)ccnc2[nH]1 587255131 ZAGPTZBNLBROOK-UHFFFAOYSA-N 304.151 2.288 0 1 DEAF CCOC(=O)c1[nH]cnc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587396351 JMQVRYAUBLVXRN-GFCCVEGCSA-N 315.329 2.184 0 1 DEAF CCNc1n[nH]c2cc(NC(=O)N[C@@H]3CCC[C@H]3OC)ncc12 1772617324 JJSBHLZEIWUNEP-ZYHUDNBSSA-N 318.381 2.079 0 1 DEAF CN(C)c1nc2c(Cl)cc(Cl)cc2n1COCCO 5849743 HOYSXJWGXWAIIS-UHFFFAOYSA-N 304.177 2.376 0 1 DEAF CC(C)=C[C@H]1[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)C1(C)C 13542930 AORLUAKWVIEOLL-DTWKUNHWSA-N 314.211 2.451 0 1 DEAF in-vitro CCC[C@H](NC(=O)[C@@H](NCc1ccccc1)C(C)C)C(=O)O 13805200 QBBBNVSEILDMQA-GJZGRUSLSA-N 306.406 2.170 0 1 DEAF CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC(N)=O 169333703 ZVBHMJKXFIXDHH-LESCRADOSA-N 302.418 2.182 0 1 DEAF CC(=O)O[C@@H]1C[C@@H]2C[C@@H](C)C[C@@]34[C@@H]1CCCN3C[C@H](O)C[C@H]24 169648236 VJYPESGXLGZRPV-KXICBFRUSA-N 307.434 2.200 0 1 DEAF COc1ccc(CO)cc1-c1cc2nc(N)nc(N)c2cc1C 169706531 QIAAYDXVTJFGSV-UHFFFAOYSA-N 310.357 2.271 0 1 DEAF COC(=O)c1cc(-c2ccc(C(C)=O)cc2)c(=O)n2c1CCC2 203461013 MQXOTVSCSCOXEX-UHFFFAOYSA-N 311.337 2.451 0 3 DEAF C[C@H]1CCC[C@@H](NCC(=O)Nc2ccc(C(N)=O)cc2)[C@@H]1C 6587860 QGYCWXHMMROHGB-YWPYICTPSA-N 303.406 2.138 0 1 DEAF CCOC(=O)C[C@]12N[C@@](O)(Cc3ccccc31)c1ccccc12 100649361 MRANNZWGWIHILJ-RBUKOAKNSA-N 309.365 2.188 0 1 DEAF O=C(Nc1cccnc1)c1ccc2[nH]c3c(c2c1)CCNC3=O 29125445 CYCABWILPXUPKZ-UHFFFAOYSA-N 306.325 2.101 0 1 DEAF COc1cc2c(cc1O)C(=O)C[C@H](C(=O)Nc1ccccc1)O2 28467560 HGOGBZPCRZSMQK-MRXNPFEDSA-N 313.309 2.373 0 1 DEAF CC=C1C[C@H](C)[C@H](C)C(=O)OC[C@@H]2CCN3CC[C@@H](OC1=O)[C@@H]23 2356731447 NSESUDTWEGLOPE-RHMLRGBNSA-N 321.417 2.158 0 1 DEAF COc1ccc2nc(C)c3c(C)nc(-c4cncnc4)n3c2n1 73159858 TZXIXSQRVRXOPF-UHFFFAOYSA-N 306.329 2.360 0 1 DEAF O=C(O)[C@@H]1CC2(CCN(c3nccc4ccccc34)CC2)CN1 82097545 PQXSSMDUXVDIBE-HNNXBMFYSA-N 311.385 2.268 0 1 DEAF CCCCNC(=O)CNC(=O)c1coc(-c2ccccc2C)n1 82072123 UMDMUPUSPFMILL-UHFFFAOYSA-N 315.373 2.296 0 1 DEAF CCOC(=O)CSC1=NN/C(=C2\C=Nc3ccccc32)O1 135822732 KIVMJPGTPOGGEJ-RAXLEYEMSA-N 303.343 2.258 0 3 DEAF NS(=O)(=O)c1ccc(CCc2nc3cccc(F)c3[nH]2)cc1 586929757 IUKOQRNOPPKAFC-UHFFFAOYSA-N 319.361 2.135 0 1 DEAF O=S(=O)(/C=C\c1nc2cnc(Cl)[nH]c-2n1)c1ccccc1 586924061 GCFAEEZWYXHCRO-SREVYHEPSA-N 320.761 2.403 0 1 DEAF O=[S@@](Cc1nc2c(Br)ccnc2[nH]1)CC1CC1 586959813 QUXRCDYMUXOMHR-QGZVFWFLSA-N 314.208 2.379 0 1 DEAF Nc1nc(N)c2cc([S@](=O)c3ccc(F)cc3)ccc2n1 169315045 XSFRKUDPMLMGFO-OAQYLSRUSA-N 302.334 2.100 0 1 DEAF Brc1ccccc1-n1nnc(-c2cccnc2)n1 13545586 DWLJIFSLJCKHFR-UHFFFAOYSA-N 302.135 2.487 0 3 DEAF Nc1nc(O)nc2c1N=C(c1ccc(Br)cc1)CO2 169307716 XGKZGTXJLKGQCW-UHFFFAOYSA-N 321.134 2.040 0 1 DEAF CCOC(=O)c1cn(C)c(-c2ccccc2OCC)nc1=O 169335238 VRRDPGZHTZWGMM-UHFFFAOYSA-N 302.330 2.023 0 1 DEAF CCOC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 100053204 NMPOSNRHZIWLLL-YHUYYLMFSA-N 317.385 2.258 0 1 DEAF endogenous,world COc1ccnc2c1CCCC[C@H]2[S@](=O)c1nnc(C)o1 26648302 MIDYVHYZQAORHS-XUSGNXJCSA-N 307.375 2.357 0 1 DEAF CCNC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(C(C)C)cc1 61907371 ALEHELQKFRGIKO-GOSISDBHSA-N 302.418 2.480 0 3 DEAF COc1ccc2[nH]c3c(c2c1)C[C@H](C(F)(F)F)N[C@@H]3C(=O)O 28948183 HLJKZFNSLBKVMZ-PWSUYJOCSA-N 314.263 2.379 0 1 DEAF COC1=CC(=O)O[C@](C=Cc2ccccc2)(OC)[C@H]1OC(C)=O 2356709709 REYHFHICSRTQSJ-IRXDYDNUSA-N 318.325 2.061 0 1 DEAF CCOC(=O)c1cnc(-c2ccccc2OC(C)C)[nH]c1=O 39243747 HJJTUMWNCSKZNW-UHFFFAOYSA-N 302.330 2.401 0 1 DEAF CCNC(=O)C(C)(C)n1cc(-c2ccc3c(c2)OCCO3)cn1 74387535 CZLSBQFWDAHCDL-UHFFFAOYSA-N 315.373 2.193 0 1 DEAF Cc1nc(CN2CC[C@H]3[C@@H]2CCN3c2ncccn2)cs1 299843544 TZYYEVGCMHJRJX-KBPBESRZSA-N 301.419 2.095 0 1 DEAF COc1ccc([C@@H](C)N2CCOCC2)cc1OC(=O)N(C)C 299832963 UTQPMUZVBAUAEU-GFCCVEGCSA-N 308.378 2.149 0 1 DEAF Fc1ccccc1N=c1[nH]c(N2CCNCC2)nc2ccccc12 473084571 RUFUASLXIKBFNG-UHFFFAOYSA-N 323.375 2.344 0 1 DEAF COc1cc2c3c(c1)O[C@@](C)(c1csc(N)n1)[C@@H](C2)C3=O 587451889 PGQSGMGBUMBEQO-BJOHPYRUSA-N 302.355 2.397 0 1 DEAF COCCc1nc(C)c(-c2ccc3c(O)nc(O)nc3n2)s1 587564958 ZMHYIWZLPLPYOI-UHFFFAOYSA-N 318.358 2.057 0 1 DEAF COC(=O)[C@@]1(/C=C(\C)OC)CC(=O)c2cc(C)cc(N)c2O1 587401877 ZNALRTBAKANAKM-OJXHRBAXSA-N 305.330 2.004 0 1 DEAF N[C@@H](c1ccsc1)c1nc2nc(Br)c[nH]c-2n1 587024637 DCNLILXHYVHWAV-ZETCQYMHSA-N 310.180 2.177 0 1 DEAF Nc1ccnc2[nH]c(CNC(=O)c3cc4c(s3)CCC4)nc12 587035264 QYCUQGJCVDRSLT-UHFFFAOYSA-N 313.386 2.020 0 1 DEAF Cc1cc(NC(=O)NC(C)C)ccc1OC[C@H](O)CNC(C)C 169317364 GTPPPLZCUJXJJH-OAHLLOKOSA-N 323.437 2.263 0 1 DEAF CC(=O)OCCC(=O)[C@]1(C)[C@@H]2CC[C@](C)(O)C[C@H]2C=C[C@]1(C)O 2356334201 BGIMHGNGLYDQMW-SSGTUYFUSA-N 324.417 2.003 0 1 DEAF CN(Cc1ccc2nc(N)nc(N)c2n1)c1cccc(Cl)c1 3814860 YGMFWJRAPSYNFQ-UHFFFAOYSA-N 314.780 2.479 0 1 DEAF C[C@H](O)Cn1cnc2c3cccnc3n(-c3ccccc3)c(=O)c21 26728459 HPWGTOWNNHWDPB-LBPRGKRZSA-N 320.352 2.116 0 1 DEAF Oc1ccccc1-c1nn(-c2ccccc2)cc1-c1nn[nH]n1 103195367 CYMCGGBLNIXTAO-UHFFFAOYSA-N 304.313 2.425 0 1 DEAF O=C1N2CCN=C2c2[nH]cnc2N1Cc1ccc(Cl)cc1 28222287 NZRBTNKBBJYGNF-UHFFFAOYSA-N 301.737 2.266 0 1 DEAF Nc1nc2c(s1)CCc1ccc(OCP(=O)(O)O)cc1-2 45298699 JEICOWXYDPCIDM-UHFFFAOYSA-N 312.287 2.005 0 1 DEAF Fc1cccc2c(-c3nc4cc(-n5cnnn5)ccc4[nH]3)n[nH]c12 587177446 JNTOOXCIPUMCTP-UHFFFAOYSA-N 320.291 2.221 0 1 DEAF CC(=O)OCc1csc(-c2ccc3c(O)nc(O)nc3n2)c1 587564048 NLQBOMXIDDRAJT-UHFFFAOYSA-N 317.326 2.228 0 1 DEAF CN1CCN(c2ccc3nc(-c4cccc(CN)c4)[nH]c3c2)CC1 587247091 VCFGSYNIOPUZNC-UHFFFAOYSA-N 321.428 2.440 0 1 DEAF Cc1c(Cl)ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc12 586930425 SNOZJKUOUYVGNW-UHFFFAOYSA-N 310.766 2.167 0 1 DEAF Cn1cc([C@H]2c3ccsc3CCN2C(N)=O)c(C2CC2)n1 962716779 XPZZMSOTHQDNEU-CQSZACIVSA-N 302.403 2.385 0 1 DEAF COC(=O)C1CC2(C1)CC1(C2)NCCc2c(C(=O)O)cccc21 963129951 HMBLNXCMFVSKSY-UHFFFAOYSA-N 315.369 2.089 0 1 DEAF COC(=O)[C@@H]1[C@H](C)OCC[C@]12NCCc1cc(Cl)ccc12 963390381 ITOKHAVCGHDXPF-JMPLFQLZSA-N 309.793 2.279 0 1 DEAF CC(=O)OC[C@H](C)CCC[C@](C)(O)c1ccc(CO)cc1O 13377543 OODBNKGHLSSSQN-PXAZEXFGSA-N 310.390 2.462 0 1 DEAF biogenic COc1ccc([C@H](C)Cn2cc[nH]c2=O)cc1O[C@H]1CCOC1 13438890 GVGMIPXDLMJJBC-OCCSQVGLSA-N 318.373 2.156 0 1 DEAF CCN1CC(C)(C)OC(=O)[C@@H]1CC(=O)NCC1CCCCC1 117786196 ZYFKKWZWPNJGSP-AWEZNQCLSA-N 310.438 2.099 0 1 DEAF O=C1[C@H](Cc2ccccc2)C(=O)N(CC2CC2)[C@@H]2SC=CN12 28769682 IIGOSFLBSHEZIX-WMLDXEAASA-N 314.410 2.428 0 1 DEAF C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc(O)ccc3O)CCN12 26283997 LGTPNUGNXJHSLS-FRRDWIJNSA-N 304.390 2.233 0 1 DEAF CC(=O)NC[C@H]1CC(c2ccc(-n3cccc3)c(F)c2)=NO1 26820504 KRCIDRUSROEVCS-CYBMUJFWSA-N 301.321 2.246 0 1 DEAF Cn1cc([C@H]2CCN=C(N)N2)c2ccc(Br)cc21 45260168 NKNWCLYTFMLDCS-LLVKDONJSA-N 307.195 2.290 0 1 DEAF O=C(NCc1cccc(Cl)c1)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O 195408283 XVVWNLCXRSGHSB-MHDGFBEUSA-N 305.761 2.479 0 1 DEAF Nc1ncc(-c2cc([C@H]3CCOC3)n([C@@H]3CCOC3)n2)cc1F 146516033 BHBNKIKETDXONB-CMPLNLGQSA-N 318.352 2.132 0 1 DEAF Nc1nc(N)c2c(n1)NC(=O)[C@@H](c1c(Cl)cccc1Cl)C2 299823401 FWYZJQBINTZJFC-RXMQYKEDSA-N 324.171 2.226 0 1 DEAF CCOC(=O)c1ccc2nc(C[C@@H](C)CC(=O)OC)[nH]c2c1 587783883 BIPGKRBQHQYHCP-SNVBAGLBSA-N 304.346 2.481 0 1 DEAF Oc1cc(O)nc(SCc2nc3ccnc(Cl)c3[nH]2)n1 586966271 DDFUKRKPFXAKPF-UHFFFAOYSA-N 309.738 2.105 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(O)cc2[nH]1 587231183 MJPKETOVTXVDQW-STQMWFEESA-N 317.389 2.305 0 1 DEAF CCOC(=O)c1ccccc1-c1ccc(N2CCOCC2)nn1 207513431 UPTKBHDGNKNQQD-UHFFFAOYSA-N 313.357 2.157 0 1 DEAF COc1ccccc1-c1ccc(C[C@H](NC(C)=O)C(=O)O)cc1 13445205 SUBPIKOEMZOEQF-INIZCTEOSA-N 313.353 2.494 0 1 DEAF O=C(O)c1nc2cc(-n3ccnc3)c(C(F)(F)F)cc2nc1O 28345541 KVAJITSGYYRSGQ-UHFFFAOYSA-N 324.218 2.238 0 1 DEAF CC(C)N1CCC(N2CCN(C3CCCC3)C[C@@H]2CCO)CC1 20540596 QIDLVEPHZGZDJI-IBGZPJMESA-N 323.525 2.170 0 3 DEAF Cc1ccc(-c2nc3c(N)cc(C(=O)N4CCCC4)cn3n2)o1 26984544 HFXWHDXIYAZHEK-UHFFFAOYSA-N 311.345 2.116 0 1 DEAF COC[C@H]1CN(c2ccc(OCC[C@@H](C)OC)cc2)C(=O)O1 29219447 CUWUMVYUJLUGRN-IUODEOHRSA-N 309.362 2.462 0 1 DEAF CCN1CCC[C@H]1CNC(=O)c1c(Cl)ccc(O)c1OC 64436421 YRWFDYLZHYEKFL-JTQLQIEISA-N 312.797 2.268 0 1 DEAF CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(N(C)C)cc2)CC1 61897884 UYQIZPAFBXOOID-AWEZNQCLSA-N 317.433 2.131 0 3 DEAF COc1cc([Si](C)(C)c2cccc(O)c2)cc(OC)c1OC 210377792 RGBHYAYFXABZPM-UHFFFAOYSA-N 318.445 2.241 0 1 DEAF Nc1nc2c(CCc3ccccc3)c3nc[nH]c3cc2c(=O)[nH]1 33836604 PBZAIUVFRISTSZ-UHFFFAOYSA-N 305.341 2.167 0 1 DEAF in-vivo CC1(C)N=C(N)N=C(NCCCCOc2ccc(Cl)cc2)N1 71281209 NLBKLWLMUBMIAW-UHFFFAOYSA-N 323.828 2.099 0 1 DEAF CC(C)(O)[C@@H]1CC(=O)c2nccnc2-c2ccccc2C(=O)O1 40584247 PERHALXPFICOOE-ZDUSSCGKSA-N 312.325 2.026 0 1 DEAF CCC[C@H](N)[P@](=O)(O)C(=S)NCc1ccc(OC)cc1 40873920 QTNMWIDJOZRVCC-GFCCVEGCSA-N 316.363 2.425 0 1 DEAF NC(=O)c1cccc(OC[C@@H]2CN(c3ccccc3)C(=O)O2)c1 49115076 ZUNNHLGHFREVAS-HNNXBMFYSA-N 312.325 2.190 0 1 DEAF Cn1ccnc1CN(CCCCN)[C@H]1CCCc2cccnc21 49089038 WFYJYSAVZPHLNS-INIZCTEOSA-N 313.449 2.434 0 1 DEAF CCC[C@H](N)[P@](=O)(O)C(=S)NCCc1ccccc1 40873717 LQIWHBSGUQTHAU-GFCCVEGCSA-N 300.364 2.459 0 1 DEAF O=C1NC(=O)[C@@H](c2cccc(C(F)(F)F)c2)N2CCCC[C@@H]12 299823358 DNFVFVDGWDYZQP-NWDGAFQWSA-N 312.291 2.257 0 1 DEAF CN(C)/C=C1\CCn2c1nc(=O)c1c(Br)cccc12 653859561 FVZQLNLLHHRTHO-CMDGGOBGSA-N 320.190 2.465 0 1 DEAF COc1cc(C)ccc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 587925273 KXCDYGFLZUQQKC-UHFFFAOYSA-N 317.370 2.194 0 1 DEAF Nc1ccc(-c2ccc3nc(CC4OCCO4)[nH]c3c2)cc1N 586908759 QZEXFQQPZOIVNA-UHFFFAOYSA-N 310.357 2.310 0 1 DEAF CS(=O)(=O)/C=C\c1nc2cccc(OC(F)(F)F)c2[nH]1 586927753 VXPFATBNZKRQKN-WAYWQWQTSA-N 306.265 2.477 0 1 DEAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccccc2[nH]1 586951634 SAHBUYXCSYBGNI-UHFFFAOYSA-N 308.388 2.366 0 1 DEAF CCn1ncc(N)c1C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587875203 HNSAAYFUMAXCIT-UHFFFAOYSA-N 313.292 2.282 0 1 DEAF CO[C@](C)(C1CC1)[C@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963523349 HGJNZKDESRZQQG-MORSLUCNSA-N 319.401 2.330 0 1 DEAF Cn1[nH]c(=O)c(C(=O)O)c1COc1cccc(C(F)(F)F)c1 213868139 ZOSMQYUVHWSYCZ-UHFFFAOYSA-N 316.235 2.009 0 1 DEAF O=C(NCc1ccccc1)N(O)C[C@H]1COc2ccccc2O1 13740106 MFFBQUFEVOSUNS-AWEZNQCLSA-N 314.341 2.427 0 1 DEAF CC1=C(C(=O)O[C@H](C)C(F)(F)F)[C@H](c2ccoc2)NC(=O)N1 1857601554 NAKNTDGQZHUBEN-XCBNKYQSSA-N 318.251 2.402 0 1 DEAF COCCOc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1C 1857608284 KPPYFBIFNPXZRL-UHFFFAOYSA-N 306.314 2.062 0 1 DEAF COCCCNC(=O)[C@]1(C)CON=C1c1ccc(Cl)cc1 2462459 RQUFAUDOTOZMRN-OAHLLOKOSA-N 310.781 2.233 0 1 DEAF CCCCC(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1 8605400 RMJYRVPOMNYWJW-UHFFFAOYSA-N 307.375 2.262 0 1 DEAF Oc1cc(CN2CCCCC2)nc2nc(-c3ccccc3)nn12 20898199 UBOIDYLZXBVFDP-UHFFFAOYSA-N 309.373 2.483 0 1 DEAF CCN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@@H]1C 66148372 URLKSPDBISDRCM-QEJZJMRPSA-N 304.390 2.211 0 1 DEAF COc1nc(C[C@@](C)(O)c2ccc(F)cc2)c(C)c(OC)n1 28655581 PGWGFBUYQLTEKA-MRXNPFEDSA-N 306.337 2.392 0 1 DEAF CS/C=C/C(=O)N[C@@H]1CCCN1C(=O)Cc1ccccc1 34422782 BGSFJYXXOZUXIG-MARXPDLDSA-N 304.415 2.171 0 1 DEAF CC[C@H](C)c1nc2nc(N3C[C@H](C)O[C@H](C)C3)ccc2[nH]c1=O 82231545 AQXCRYVNVYJQQC-SDDRHHMPSA-N 316.405 2.445 0 1 DEAF Cn1c(-c2ccc3nccnc3c2)c(-c2ccccn2)c(=O)n1C 45354032 PRJMKADMVLAAQA-UHFFFAOYSA-N 317.352 2.396 0 1 DEAF CCOc1ccccc1[C@@H](C(=O)O)N(C)Cc1nnc(C)o1 95361077 ARBJMXAUTJVIPO-AWEZNQCLSA-N 305.334 2.034 0 1 DEAF C[C@]12CC(=O)[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@]43C)[C@@H]1CC(=N)N2 253664638 LLAKESJIQFAQJA-UHCNLBODSA-N 304.434 2.498 0 1 DEAF NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1cccc(CO)c1 653711416 JBHKYGFZVUIOSS-SFHVURJKSA-N 321.380 2.408 0 1 DEAF N=c1[nH]cc2nc(-c3ccc(Br)cc3F)nc-2[nH]1 587142454 ASDUMEHWCOVHHD-UHFFFAOYSA-N 308.114 2.286 0 1 DEAF CC(=O)c1ccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2c1 587259598 FQCARSAKFLIKOE-AWEZNQCLSA-N 322.368 2.107 0 1 DEAF NC(=O)Nc1cccc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587242002 LCLWZHBKZBMWLU-UHFFFAOYSA-N 308.301 2.302 0 1 DEAF CCOc1cccc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)n1 962918567 IMBSMYZMTTZWKM-GOEBONIOSA-N 316.332 2.308 0 1 DEAF CC(C)NC(=O)C1CCN(C2CCN(C3CCC3)CC2)CC1 12585603 DZSJUTYEJSGSFB-UHFFFAOYSA-N 307.482 2.240 0 1 DEAF COc1ccccc1OC[C@H](O)CNCCOc1ccccc1 169331722 YUHKLDNEAAQEHW-OAHLLOKOSA-N 317.385 2.104 0 1 DEAF CCc1cccc(CC)c1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 2464017 QMLQHGXYAKEYNT-OLZOCXBDSA-N 324.471 2.492 0 1 DEAF CC(C)N1CCN(Cc2ccccc2Cl)[C@@H](C2=NCCN2)C1 58497995 PWDNVKZORHILKX-MRXNPFEDSA-N 320.868 2.236 0 1 DEAF S=C1c2[nH]cnc2N(Cc2ccc(Cl)cc2)C2=NCCN12 28222059 AZIOKNDQIBIBLQ-UHFFFAOYSA-N 317.805 2.430 0 1 DEAF CC(C)(C)c1cc(C[C@@H]2CNCC[C@@H]2CC(=O)NC2CC2)no1 2356809695 ASDNETUSFBGDHQ-CHWSQXEVSA-N 319.449 2.409 0 1 DEAF CC[C@H](C)[C@H](NC(=O)C1=C[C@H](C)C[C@@H]2C(=O)CC[C@@H]12)C(=O)O 2356844032 NRTMSHOVWJHXSI-TVEHIPJCSA-N 307.390 2.163 0 1 DEAF Cc1nc([C@H](C)Nc2ncnc3c2CCNCC3)c(C)s1 72438399 AGVIAYCMDULWGS-VIFPVBQESA-N 303.435 2.411 0 1 DEAF CC(=O)Nc1ccc(C(=O)COc2cc(C)cc(O)n2)cc1 72109699 SNILZMZTNVWFRS-UHFFFAOYSA-N 300.314 2.316 0 1 DEAF Cc1ccc(NC(=O)c2c(C)[nH]n(-c3ccccn3)c2=O)cc1 138108085 WIVTVSXCZHWHGU-UHFFFAOYSA-N 308.341 2.430 0 1 DEAF Cc1cc(Nc2cncc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1 45260233 KIMQVFJKYTXAFU-VIFPVBQESA-N 314.328 2.354 0 1 DEAF NC1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1 45370344 CZDVCQWECKGDSI-UHFFFAOYSA-N 324.432 2.066 0 1 DEAF CCc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1 147936244 ALEBMOUXYDXCNP-UHFFFAOYSA-N 323.400 2.499 0 1 DEAF CN1CCN(c2ccc3nc(COC(F)(F)F)[nH]c3c2)CC1 587126578 YUUGSXCCMAAAJS-UHFFFAOYSA-N 314.311 2.351 0 1 DEAF O=C([C@@H](O)c1ccccc1)n1ncc2ccc(Cl)cc2c1=O 587652182 NLSJIZRSKKIVEI-AWEZNQCLSA-N 314.728 2.424 0 1 DEAF COc1ccc2c(c1)[C@@H](N1CCN(C(=O)C3CC3)CC1)CC2 13488638 IEOWUIZMEVKLQP-KRWDZBQOSA-N 300.402 2.237 0 1 DEAF O=c1[nH]nc2c3c(n(CCN4CCCC4)c4cccc1c34)CCC2 150195729 ASIFNLNMOYRKGY-UHFFFAOYSA-N 322.412 2.462 0 1 DEAF COc1c(F)cc2c(=O)c(C(=O)O)c3scc4n3c2c1OC4 28111853 OBYIQJFRUJJICH-UHFFFAOYSA-N 321.285 2.253 0 1 DEAF COc1ccc([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@H]2O)cc1 14728247 FEKOGNMSBYBYSO-DLBZAZTESA-N 316.309 2.087 0 1 DEAF biogenic COc1cc(OC)c2c(c1)O[C@@H](c1ccccc1)[C@@H](O)C2=O 14806578 RAEBFGPECBAEAA-IRXDYDNUSA-N 300.310 2.381 0 1 DEAF biogenic C[C@@H](NC(=O)Nc1cc2c3c(n1)CCN=C3NN2)c1ccccc1 210731337 IZZFFOHOSIFUOX-SNVBAGLBSA-N 322.372 2.197 0 1 DEAF Cc1nc(N)c2c(n1)sc1c(=O)n(-c3ccccc3)cnc12 49069812 DVAMQOUUXRPACP-UHFFFAOYSA-N 309.354 2.281 0 1 DEAF CC(C)n1c(=O)c(NCc2ccccc2)c2n(c1=O)[C@H](C)CN2 82211351 KUSGLCIMLIWXJZ-GFCCVEGCSA-N 314.389 2.190 0 1 DEAF C[C@@H]1C(=O)[C@@]23C[C@@]14C=CC[C@H]1NC[C@@]2(c2ccccc2NC3=O)[C@@H]14 238750352 SEQOKLZEILJFPO-AVBSLCLYSA-N 320.392 2.020 0 1 DEAF N[C@H]1Cc2cccc3c2c(cn3S(=O)(=O)c2ccccc2)C1 95556132 LMESWUCYEXZYAH-AWEZNQCLSA-N 312.394 2.304 0 1 DEAF O=C(NC1CCC1)[C@H]1C[C@H]2CCN(Cc3cccs3)C[C@@H]2O1 299842594 UQQSSFARCSIFQX-WQVCFCJDSA-N 320.458 2.396 0 1 DEAF O=C(C1CCCC1)N1C[C@]2(CCNC2)OCc2ccccc21 299852095 NIDVFOYEWZOUQH-GOSISDBHSA-N 300.402 2.472 0 1 DEAF C[C@@H](Sc1ncccn1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586961246 GRBYMZDHFZAICS-RXMQYKEDSA-N 307.770 2.014 0 1 DEAF Oc1nncc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587075654 GLFYTIYOCNEGDH-NSHDSACASA-N 315.720 2.329 0 1 DEAF Nc1ccnc2[nH]c([C@H]3CS[C@@H](Cc4ccccc4)N3)nc12 587038547 AMGFXILWUMIZFD-OLZOCXBDSA-N 311.414 2.486 0 1 DEAF Oc1cc(O)nc(SCc2nc3ccc(Cl)nc3[nH]2)n1 586966819 OLOJWMNZMRTNBU-UHFFFAOYSA-N 309.738 2.105 0 1 DEAF O=P(O)(O)O[P@](=O)(O)OC/C=C/C=C/c1ccccc1 1857552308 CHPQHFKMONXCEA-VDESZNBCSA-N 320.174 2.482 0 1 DEAF CC1=C[C@H](O)[C@@H]2C[C@H](CO)C[C@H](C)[C@@H]2[C@@H]1C=CC=CC(=O)O 2356416183 KUVSXNIEVWRYCQ-WUBZUPLASA-N 306.402 2.391 0 1 DEAF CCOC(=O)CCN1N=C2c3ccccc3CC[C@@H]2CC1=O 103301535 RPXORJKHQMUNKB-CYBMUJFWSA-N 300.358 2.139 0 1 DEAF CCOc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)nn1 103223010 QWKBAUJZLCZHSU-UHFFFAOYSA-N 322.271 2.115 0 1 DEAF COCC1=Nc2ncnn2[C@H](c2cccs2)/C1=C(\O)OC 101715649 AGRWTAUJQARZJL-KPMWUXBGSA-N 306.347 2.078 0 1 DEAF CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C[S@@](=O)CCO)C1 36271458 ARKBQPITPAFYCT-ZQGRQUNCSA-N 315.866 2.116 0 1 DEAF Nc1nc(N2CCCNCC2)c2oc3ccc(Cl)cc3c2n1 73196588 SCEQFKVHJHWLKG-UHFFFAOYSA-N 317.780 2.411 0 1 DEAF CN1C(=O)C(=O)c2c1ccc1c2[C@@H](CC(=O)O)Nc2ccccc2-1 299859987 ISPLVTADNADZEL-GFCCVEGCSA-N 322.320 2.454 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2c(C)ccnc2[nH]1 587232293 VYRQVQXQMPCGRG-OLZOCXBDSA-N 316.405 2.303 0 1 DEAF CCCc1c(O)ccc2c1O[C@@](COC)(CC(=O)OC)CC2=O 587483555 RBTAUFRCMFKKMC-QGZVFWFLSA-N 322.357 2.258 0 1 DEAF CC(=O)O[C@@H]1C(C(C)(C)O)=Cc2c(C)ccc3c2[C@@H]1OC3=O 685935638 UOQXRQPEMLHVSY-CABCVRRESA-N 302.326 2.306 0 1 DEAF biogenic,in-vitro COc1ccc2c(c1OC)[C@@](C)(CC(=O)N(C)C)N(C)[C@@H](C)C2 962635513 RWRPYFNICYMNCZ-KPZWWZAWSA-N 320.433 2.274 0 1 DEAF CO[C@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5 5699862 QKWBBJJDJIZUKM-XSSYPUMDSA-N 301.386 2.076 0 1 DEAF COc1ccccc1NC(=O)COC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 169296178 ISEQPMHYYFVBRH-XQQFMLRXSA-N 301.342 2.389 0 1 DEAF O=c1cc(CCc2cc(F)c(C(F)(F)F)c(F)c2)[nH][nH]c1=O 205754668 WNDBVELSJXWVGU-UHFFFAOYSA-N 320.217 2.145 0 1 DEAF Cc1ccc(OCCNc2nc(Cl)nc(N(C)C)n2)cc1 2459174 OIFNZXFFLAQUFV-UHFFFAOYSA-N 307.785 2.390 0 1 DEAF CC(=C[C@H](C)[C@@H](C)O)CC[C@@H](O)Cc1cc(O)c(C)c(=O)o1 2356349068 RIQJTEDKQNLJJQ-IACUBPJLSA-N 310.390 2.301 0 1 DEAF Cc1nc(C)c(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)s1 103247175 RWNZLKBLEMOPPE-GRRXXWKDSA-N 306.431 2.429 0 1 DEAF COc1cc(=O)oc2c1CO[C@@](C)(OC)[C@@]2(C)Br 66112540 VELKRHLRXGRDEF-NWDGAFQWSA-N 319.151 2.151 0 1 DEAF O=C(NC1CCCC1)[C@@H]1c2ccccc2OCC(=O)N1C1CC1 199207752 RHQZWYVDSBEWGV-KRWDZBQOSA-N 314.385 2.170 0 3 DEAF O=C(N[C@@H]1C[C@@H]1c1ccccc1)N1CCC(n2cncn2)CC1 43120275 AGJNHDXJGSWJRI-HZPDHXFCSA-N 311.389 2.181 0 1 DEAF O=C(c1cccc(F)c1)N1CCn2c(nnc2-c2ccccn2)C1 299866950 XCGCKPVIHMCCCT-UHFFFAOYSA-N 323.331 2.135 0 1 DEAF CCOC(=O)[C@@]1(C)[C@H](c2ccc(O)cc2)N(C)C(=S)N[C@@H]1C 473153933 DHAOZGDLHAKUTC-AKWBHNSASA-N 322.430 2.211 0 1 DEAF COC(=O)c1ccnc2[nH]c([C@H]3C[C@H](O)c4ccccc43)nc12 586904528 UYJWAQXHTZVNPQ-STQMWFEESA-N 309.325 2.314 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](Cn1cncn1)(C(C)C)O2 587391190 LKHKHKNEIRMLHW-INIZCTEOSA-N 300.362 2.229 0 1 DEAF CN(C)C(=O)c1ccc2[nH]c(-c3ccc(NC(N)=O)cc3)nc2c1 587244032 VUMPLCFDRFSCPI-UHFFFAOYSA-N 323.356 2.422 0 1 DEAF Cc1ccc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2n1 586948549 IQRNKSNCHSVDII-UHFFFAOYSA-N 316.386 2.229 0 1 DEAF C/C=C(\C)[C@H](O)[C@H](C)/C=C\[C@@H](O)[C@@H](C)c1cc(O)cc(=O)o1 14413387 FDSYJSBLPXPUKP-TXKGYIEPSA-N 308.374 2.329 0 1 DEAF endogenous,in-man c1ccc(CCO[C@]2(C3=NCCN3)COc3ccccc3O2)cc1 25998595 LLZYLXUUBVIJFS-LJQANCHMSA-N 324.380 2.415 0 1 DEAF Cc1c(-c2ccccc2)sc(-c2nnn[nH]2)c1OCC(=O)O 28887012 HVUBOFRGMBCLBB-UHFFFAOYSA-N 316.342 2.367 0 1 DEAF NC[C@H]1C[C@@]1(C(=O)[C@H]1NCCc2ccccc21)c1ccccc1 36093290 QSCRGZVJRUUPPV-IMFGXOCKSA-N 306.409 2.359 0 1 DEAF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=C[C@@H](O)CC[C@@]43C)[C@@H]1CCC(=O)N2 71332652 UARKAHGNAZRTDJ-FILRLIAXSA-N 319.445 2.150 0 1 DEAF COC(=O)c1cc(OC)c(O)c2oc3c(c(=O)c12)COC(C)=C3 13385287 TURYTCNCTQTGRQ-UHFFFAOYSA-N 318.281 2.185 0 1 DEAF biogenic C[C@H](CNC(=O)Cc1ccccc1)NC[C@H](O)c1ccccc1 40828623 CPJOTJVGGVYFEF-QAPCUYQASA-N 312.413 2.057 0 1 DEAF COC(=O)C1=C(C)N(C)C(NCC2CC2)=N[C@@H]1c1ccccc1 199423087 OQCCFGYNGXUTGD-MRXNPFEDSA-N 313.401 2.476 0 3 DEAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(F)cnc2[nH]1 587231584 PHYOZBUXKQATST-NWDGAFQWSA-N 320.368 2.133 0 1 DEAF Nc1ncnc2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c12 587231951 IXLQZSRLECPENM-UHFFFAOYSA-N 320.356 2.485 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1ccc(C(N)=O)cc1)[C@@H](C2)C3=O 587431555 HDKHDHCPSGEPOD-GUYCJALGSA-N 309.321 2.283 0 1 DEAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2c(C)ccnc2[nH]1 587232294 VYRQVQXQMPCGRG-QWHCGFSZSA-N 316.405 2.303 0 1 DEAF O=C1NC(=O)N(c2ccccc2)/C1=C/Nc1ccc(C(=O)O)cc1 109352449 FCKVGBKDXHMKSL-GXDHUFHOSA-N 323.308 2.395 0 1 DEAF Cn1c(=O)c2[nH]c(-c3ccc4ccccc4c3)cc2n(C)c1=O 12405599 IEJITEARAYTUMR-UHFFFAOYSA-N 305.337 2.386 0 1 DEAF O=C(NCC1CC1)C1(S(=O)(=O)c2ccccc2)CC=CC1 15934983 ZMLIJCOBNIOVFY-UHFFFAOYSA-N 305.399 2.075 0 3 DEAF CCOC(=O)c1cccn1[C@H]1C(=O)N(C)c2ccc(F)cc21 206032594 OWFMEXHRCLMVCP-CQSZACIVSA-N 302.305 2.370 0 3 DEAF Cc1nc(=O)n2c(c1C(=O)Nc1ccc(Cl)cc1)NCCC2 1617949 YJCGRUKFMPRBEL-UHFFFAOYSA-N 318.764 2.273 0 1 DEAF Cn1ccnc1[C@@](O)(c1nnc(-c2ccccc2)o1)C(F)(F)F 3249675 QWCWQJWGZVTONY-CYBMUJFWSA-N 324.262 2.268 0 3 DEAF COc1ccc2c3c1O[C@H]1[C@H](OC)C=C[C@@H]4[C@H](C2)N(C)CC[C@@]341 100771626 HGPQAWTZLJXCTC-QYPSXNMPSA-N 313.397 2.155 0 1 DEAF endogenous,in-man Nc1nc(SCCN2CCC(Cc3ccccc3)CC2)n[nH]1 27564149 QBYJJUVRVSZXBY-UHFFFAOYSA-N 317.462 2.434 0 1 DEAF CO[P@@](=O)(N[C@@H](CC(C)C)C(N)=O)Oc1ccccc1 29342665 JDZXIHVCIAZXTO-YUNKPMOVSA-N 300.295 2.310 0 1 DEAF CC[C@@H](c1cc(OC)c(OC)c(OC)c1)c1cnc(N)nc1N 38143458 UMOPJMHCPYLNJQ-JTQLQIEISA-N 318.377 2.209 0 1 DEAF CNCc1ccc(-n2cc3c(F)c(F)cc(C(N)=O)c3n2)cc1 45347835 FZOVFQSNFTTWDK-UHFFFAOYSA-N 316.311 2.122 0 1 DEAF Cc1cnc(N2CCOCC2)nc1NCCNc1ccccc1 82202269 YWBYFUWOTXYSOT-UHFFFAOYSA-N 313.405 2.146 0 1 DEAF CC(C)C(=O)N1CCC[C@]12CCN(c1ncnc3[nH]ccc13)C2 143926253 XLMLLZWWWHCGKL-QGZVFWFLSA-N 313.405 2.185 0 1 DEAF O=S1(=O)C[C@@H]2c3ccc(F)cc3CN2CN1C1CCCC1 96020148 RRWQXHMEAZZPOQ-OAHLLOKOSA-N 310.394 2.228 0 3 DEAF C[C@@H]1C[C@H]([C@@H]2CC[C@@H]3N2CCCC[C@]32C[C@@H](C)C(=O)O2)OC1=O 257417713 FOGTVYCUHQOMDW-YQBONMRBSA-N 321.417 2.277 0 1 DEAF CC(C)Cc1ccc([C@H](C)C(=O)OCON[N+](=O)N(C)C)cc1 379420256 HZDMQPZRUKSBFL-ZDUSSCGKSA-N 324.401 2.181 0 1 DEAF CC(C)CCN=c1[nH]c(=Nc2cccc(O)c2)c2nc[nH]c2[nH]1 473127340 VWHXZOYJXDQVPX-UHFFFAOYSA-N 312.377 2.104 0 1 DEAF COC(=O)c1ccc2nc(CC(C)(C)CC(=O)O)[nH]c2c1OC 587954792 ASNYYFQXLUUKTM-UHFFFAOYSA-N 320.345 2.402 0 1 DEAF CS(=O)(=O)c1cccc(-c2nc3ccc(CO)cc3[nH]2)c1 586925592 HPFGXJYNXVCRIJ-UHFFFAOYSA-N 302.355 2.126 0 1 DEAF NS(=O)(=O)Cc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1 586930167 NKUALARIHLDPHV-UHFFFAOYSA-N 305.334 2.158 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@]1(Cl)CCOC1=O)O2 587375661 NOZBZSDYKDBRFC-HUUCEWRRSA-N 309.749 2.226 0 1 DEAF Oc1nncc2[nH]c(-c3ccc(F)c(Br)n3)nc12 587156123 VQCALQAQDQRHEG-UHFFFAOYSA-N 310.086 2.022 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(CCCN(C(C)=O)CC1)[C@@H](C2)C3=O 587443952 NLDSREGOOKJRNS-KBXCAEBGSA-N 315.369 2.214 0 1 DEAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(Cc1cccs1)CC2 1857771041 FJZDOYRJAXDLOJ-UHFFFAOYSA-N 317.462 2.143 0 1 DEAF O=C(CN1N=C(c2ccccc2)CCC1=O)NCc1ccccc1 219203 GVUQRNKAEQWFMA-UHFFFAOYSA-N 321.380 2.330 0 3 DEAF CC[C@@](C)(C(=O)NC1CCCC1)N(C)C(=O)c1ccccn1 246450 PPZMTRJMOOTVMR-KRWDZBQOSA-N 303.406 2.381 0 3 DEAF CC(=O)Nc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)cc1 101078035 ZFURNLHIJVEJAT-FKGLVLAHSA-N 314.341 2.106 0 1 DEAF Cc1ccccc1-c1nnc(NC(=N)N(C)C[C@H](C)O)s1 28007902 IJXXQTVNMGKSDA-JTQLQIEISA-N 305.407 2.173 0 1 DEAF COc1cccc(CNC(=O)c2c(C)nc3ncc(C)cn23)c1 73277566 JDEIJCGZNFDMEF-UHFFFAOYSA-N 310.357 2.285 0 1 DEAF COc1nc(O)c(C(=O)[C@@H](C)c2ccccc2)c(O)c1OC 49785452 VAVOSTNSAYVXOW-VIFPVBQESA-N 303.314 2.496 0 1 DEAF O=S1(=O)C[C@H](O)c2ccc(OCc3ccccc3)cc2O1 96914359 DVWDORUSQLFFJX-AWEZNQCLSA-N 306.339 2.021 0 1 DEAF CCc1ccccc1NC(=O)c1nc2cc(C(N)=O)ccc2[nH]1 587241314 TXIVHXZHWRHKBB-UHFFFAOYSA-N 308.341 2.477 0 1 DEAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2c(C)nccc2[nH]1 587229471 BBAGAAGAIXRKIV-CHWSQXEVSA-N 316.405 2.303 0 1 DEAF CCCc1sc(N)nc1-c1nc2c(S)nc(S)nc2[nH]1 587012659 DSTMIYAQBHUCFG-UHFFFAOYSA-N 324.460 2.589 0 1 DEAF NC(=O)c1cccc2nc(CCOc3ccc(C=O)cc3)[nH]c12 587566595 VEBFXYCIFBMGMI-UHFFFAOYSA-N 309.325 2.096 0 1 DEAF COc1cccc(C[C@@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)c1 1772639554 LGDWSGQDAWEKPG-KZULUSFZSA-N 317.385 2.361 0 1 DEAF NC(=O)c1c(F)ccc(OCC(=O)OCc2ccccc2)c1F 1772631539 CPQHFJFQSBAWNZ-UHFFFAOYSA-N 321.279 2.186 0 1 DEAF CN(C)Cc1ccc([C@@]2(O)c3ccccc3C3=NCCN32)cc1 13491057 DGZRWRJCFZDZKJ-LJQANCHMSA-N 307.397 2.017 0 1 DEAF C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4ccccc4c3)C[C@H]12 58548119 HBCGUNKESUEQFW-AMKSKSKJSA-N 323.348 2.247 0 1 DEAF Ic1ccc([C@@H]2C[C@@H]3CC[C@@H]2N3)cn1 100008827 HFZMLKBIAFLYRM-GUBZILKMSA-N 300.143 2.294 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)[C@H]1C[C@@H]2CC[C@@H]1C2 100682563 ANWXKCAWLVVCJP-JHEVNIALSA-N 313.419 2.004 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)C[C@@H]2OC(=O)C(C)=C2[C@@H](O)C=C1C 2356549276 XDVSLGQADFJLSF-ZNMIVQPWSA-N 306.358 2.207 0 1 DEAF CC[C@H]1CCC[C@H](CC)N1CCCNC(=O)CN1CCCC1=O 27760630 WVKYCMFQXCGLQL-HOTGVXAUSA-N 323.481 2.158 0 1 DEAF c1ccc(N2CCN(CCOc3ccc4nn[nH]c4c3)CC2)cc1 34532222 JBHBBBHEEGNSIL-UHFFFAOYSA-N 323.400 2.159 0 1 DEAF COc1c(CC(=O)C(C)C)c(=O)[nH]c2c3c(ccc12)OCO3 85998292 ZIPRPYQDBMLUPB-UHFFFAOYSA-N 303.314 2.033 0 1 DEAF O=C(O)c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1 586970405 ZGWXWDRATVDDGL-UHFFFAOYSA-N 301.327 2.187 0 1 DEAF NC[C@@]1(CCC(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587512443 XVKXPDBITVDUEA-QGZVFWFLSA-N 303.358 2.093 0 1 DEAF Oc1nc(S)nc2[nH]c([C@@](F)(Cl)C(F)(F)F)nc12 587090711 WEPHVOLKSNQSFJ-LURJTMIESA-N 302.640 2.271 0 1 DEAF Nc1cc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2cn1 587174801 MJOFLHQBVSWXIT-LLVKDONJSA-N 310.336 2.403 0 1 DEAF COc1ccc2c(c1)CC[C@](N)(c1nc3ccnc(O)c3[nH]1)C2 587247608 UUYSNSWJGWSLKV-QGZVFWFLSA-N 310.357 2.015 0 1 DEAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2c[nH]c(=N)[nH]c-2n1 587926689 LCURYXLMMDFFRG-JTQLQIEISA-N 313.361 2.276 0 1 DEAF O=C(O)C1=CNN2C1=N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 13131022 WTDLPZSFHHHUJX-APPZFPTMSA-N 317.292 2.311 0 3 DEAF Cc1ccc2c(c1[C@H]1C[C@@H](O)C(=O)O1)[C@@](C)(CO)CC2(C)C 13378899 OQVJMFXCPCQPLG-SNUQEOBHSA-N 304.386 2.275 0 1 DEAF CCOC(=O)/C=C1/C(=O)N(C(=O)OC)c2ccc(Cl)cc21 169328898 KCIICXFZECLBTJ-JXMROGBWSA-N 309.705 2.400 0 1 DEAF O=C(O)c1nn(-c2ccc(Cl)cc2)c2c1C[C@H](C(=O)O)CC2 169339704 ONBVWWOHFBLDJX-MRVPVSSYSA-N 320.732 2.413 0 1 DEAF Cc1ccc2c(c1)N([C@@H](C)C(=O)NCc1ccco1)C(=O)CO2 423187 RASMAJVXHXTRTD-LBPRGKRZSA-N 314.341 2.018 0 1 DEAF CC1=CC2=c3ccccc3=N[C@H](c3c[nH]c4ccccc34)N2N1 100489468 RQGWDYKQBQMDNR-IBGZPJMESA-N 300.365 2.332 0 3 DEAF CN1[C@H]2CCC[C@H]1CC(OC(=O)n1c(=O)[nH]c3ccccc31)C2 100649543 KZVMQYAJSJAUSO-RYUDHWBXSA-N 315.373 2.330 0 1 DEAF CCOC(=O)c1nnn(-c2ccc(C)cc2C)c1C(=O)OCC 20182531 OMPXAXLQRHMJAU-UHFFFAOYSA-N 317.345 2.238 0 1 DEAF COc1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1 114344413 BIKYYRLGHVJTHO-UHFFFAOYSA-N 308.341 2.349 0 1 DEAF CC=C(C)[C@H](O)[C@H](C)C=C[C@@H](O)[C@H](C)c1cc(O)cc(=O)o1 2356540628 FDSYJSBLPXPUKP-GNNTXSLPSA-N 308.374 2.329 0 1 DEAF CCN(CC)C(=O)[C@@]1(c2nc3ccccc3s2)C[C@H]1CN 29042982 OCFADYHICWCDMN-ZBEGNZNMSA-N 303.431 2.381 0 1 DEAF CN1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1 95894057 OLJSHOKRTHRQKM-KURKYZTESA-N 323.396 2.497 0 1 DEAF Cc1ccccc1-n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O 263621147 VVMMTCDXQMWVBF-UHFFFAOYSA-N 320.356 2.005 0 1 DEAF in-vitro O=C1NCC[C@]12CN(CC1CCOCC1)C[C@@H]2c1ccccc1 299843769 XUQRURFFSNMRPC-IEBWSBKVSA-N 314.429 2.019 0 1 DEAF CCO[C@H](C)c1nc(C)c(-c2nc3c(O)nc(O)nc3[nH]2)s1 587013757 BXZDSNZKBZJLSI-ZCFIWIBFSA-N 321.362 2.294 0 1 DEAF O=[S@](Cc1nc2cncc(Br)c2[nH]1)CC1CC1 586960988 ZBFNAXSIXGKDTN-KRWDZBQOSA-N 314.208 2.379 0 1 DEAF Cc1c(-c2nc3ncc[nH]c-3n2)sc2c1C(=O)N1CCC=C1N2 587029419 OJEVEJREYFIUDH-UHFFFAOYSA-N 324.369 2.454 0 1 DEAF NC(=O)c1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c1 587058665 HYSAAGXEJAILQV-ZDUSSCGKSA-N 301.733 2.397 0 1 DEAF COC(=O)[C@@H]1[C@@H](OC(=O)Nc2ccccc2)C[C@H]2CC[C@@H]1N2C 5599972 BBRZZTAAAPVISM-QPSCCSFWSA-N 318.373 2.259 0 1 DEAF O=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccccc1 12478623 GNJLDOOLHYNTQX-ZDUSSCGKSA-N 303.339 2.411 0 3 DEAF CCOC(=O)[C@@H](C)Sc1nnc(-c2cc(CC)nn2C)o1 103275680 ISTSLCMIJYISNN-MRVPVSSYSA-N 310.379 2.076 0 1 DEAF CCCCCC(=O)NC[C@H](C)NC[C@H](O)COc1ccccc1 28264350 SSJXDSZSOGYJMJ-HOTGVXAUSA-N 322.449 2.101 0 1 DEAF CCNC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(C(C)C)cc1 61907370 ALEHELQKFRGIKO-SFHVURJKSA-N 302.418 2.480 0 3 DEAF CC[C@H](C)C=C(C)[C@H]1OC(=O)c2c(oc(=O)c(C)c2O)[C@@]1(C)O 2356527183 YBONTDYMZATFHX-LCUABVJFSA-N 322.357 2.393 0 1 DEAF CC(=CCCC1=C[C@H](c2cc(O)ccc2O)OC1=O)C(=O)O 2356717760 DUAREYISMIVGRE-CQSZACIVSA-N 304.298 2.433 0 1 DEAF CC[C@H](C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C 14516949 YPGSBXVZUVIXTK-BNLOLNQZSA-N 315.417 2.052 0 1 DEAF biogenic Cc1coc([C@@H](Oc2c(F)cccc2F)[C@@H]2CNCCO2)n1 40423264 GPVPGABIUWQWLB-JSGCOSHPSA-N 310.300 2.370 0 1 DEAF Cc1nc2nc(N(C)[C@@H](C)[C@H](O)c3ccccc3)ccc2[nH]c1=O 82231282 DGWPVHXPBOCRGI-LRDDRELGSA-N 324.384 2.185 0 1 DEAF COc1cc2c(c(O)c1OC)C(=O)[C@H](O)[C@@H](c1ccccc1)O2 238732005 AIGSRZAEUVTPPQ-JKSUJKDBSA-N 316.309 2.087 0 1 DEAF COC(=O)c1ccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2n1 587177205 CFUVQCWVHRIWJV-UHFFFAOYSA-N 311.276 2.427 0 1 DEAF CC1(C)OC(=O)C(c2nc3cc(Cl)c(F)c(F)c3[nH]2)=C1N 587255732 VFEHZQZMGKLJAA-UHFFFAOYSA-N 313.691 2.500 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1occc1C(=O)O)[C@@H](C2)C3=O 587457045 ZCXYIWGHDRIMIR-ZUZCIYMTSA-N 300.266 2.475 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(C(=O)O)no1)O2 587395096 OJHCIMMFLCZFKG-OAHLLOKOSA-N 302.286 2.144 0 1 DEAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(C(=O)O)cc2[nH]1 587094958 XBUAPLLPQIEEGI-LURJTMIESA-N 315.251 2.391 0 1 DEAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(O)nc1O)CC2=O 587488843 KPURQQOPWKIDED-CYBMUJFWSA-N 316.313 2.252 0 1 DEAF CCCc1c(O)ccc2c1O[C@](COC)(CC(=O)O)CC2=O 587483395 QIZLZKIWMJJUKX-INIZCTEOSA-N 308.330 2.170 0 1 DEAF CCCc1c(O)ccc2c1O[C@](C)(c1c[nH]c(=O)cn1)CC2=O 587492016 VTBOQAFAKCEOLH-KRWDZBQOSA-N 314.341 2.309 0 1 DEAF COC(=O)c1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)[nH]1 587397412 VCEWJEOUTQFNRJ-AWEZNQCLSA-N 300.314 2.398 0 1 DEAF C[C@@H](c1nc2ccc(S(C)(=O)=O)cc2[nH]1)n1cc(Cl)cn1 587082116 KQORUXYPLIWUIS-QMMMGPOBSA-N 324.793 2.426 0 1 DEAF CN1CCc2cnn(C)c2[C@]12CCN(CCc1ccccc1)C2 963953788 DGEPVOWZVRYRBP-LJQANCHMSA-N 310.445 2.052 0 1 DEAF COCCc1ncc([C@@H]2NCCc3ccc(F)c(C)c32)cn1 962088822 GSZWKJHQYTXUDP-KRWDZBQOSA-N 301.365 2.348 0 1 DEAF NS(=O)(=O)Oc1ccc(C(=O)OC2CCCCCC2)cc1 13589228 ZJGRMZILHPHGTJ-UHFFFAOYSA-N 313.375 2.149 0 1 DEAF in-vivo CC1(C)C=C(n2ccccc2=O)c2cc(C(N)=O)ccc2C1=O 13832166 KFAZKKNVBUVTCW-UHFFFAOYSA-N 308.337 2.059 0 1 DEAF Cc1nc2c(ncc3c2ccn3Cc2ccc(F)cc2)c(=O)n1O 169326994 LGYHCXVSMIBQQN-UHFFFAOYSA-N 324.315 2.479 0 1 DEAF CC(=O)[C@@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(C)=O 205861399 NXDADNLLYGTHFH-INIZCTEOSA-N 320.389 2.035 0 3 DEAF O=S1(=O)NN=C(NCc2ccc(Cl)cc2)c2ccccc21 1629785 CVOBPHROGWOMCX-UHFFFAOYSA-N 321.789 2.083 0 1 DEAF CCOC(=O)Nc1cnc(CN)c2cc(OC)c(OC)cc12 29323489 DGWQLSCINRYOFT-UHFFFAOYSA-N 305.334 2.279 0 1 DEAF CC(=O)OC[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2C 100645241 SSYJHBOBILTUDS-VQHPVUNQSA-N 317.385 2.258 0 1 DEAF CCOC(=O)[C@H]1CCCN(C(=O)n2oc(=O)c(C(C)C)c2C)C1 26848022 BOKZNVLQSUWKKZ-LBPRGKRZSA-N 324.377 2.116 0 1 DEAF NC[C@@H]1C[C@@]1(C(=O)[C@@H]1NCCc2ccccc21)c1ccccc1 29127989 QSCRGZVJRUUPPV-ILZDJORESA-N 306.409 2.359 0 1 DEAF C[C@@]1(S(=O)(=O)c2cccc3ccccc23)SC(=O)NC1=O 29214529 URGIFCYPBXJLRH-AWEZNQCLSA-N 321.379 2.313 0 1 DEAF CC(C)NC[C@H](O)COc1ccc(SCn2cccn2)cc1 27556038 XFYYMQBDFLUXDW-AWEZNQCLSA-N 321.446 2.371 0 1 DEAF COc1cc(O)cc([C@@H](C=Cc2ccc(O)cc2)[C@@H](O)CO)c1 2356703778 UODCLUUCDHEHTH-MSOLQXFVSA-N 316.353 2.257 0 1 DEAF Cc1cnc(N(C)CCN(C)C)nc1NCc1cccs1 82202130 SKLACWSCJITZNI-UHFFFAOYSA-N 305.451 2.456 0 1 DEAF COc1ccc2c(c1O)C(=O)C[C@@H]1[C@]2(C)[C@H](O)CC[C@@]1(C)CO 231257112 NXDPHEXBZKRMFI-IHETXDGRSA-N 320.385 2.014 0 1 DEAF c1cc2c(cc1CN1CC[C@H]3[C@@H]1CCN3CC1CC1)OCO2 299841986 HHTIYNUBOGDRRG-HOTGVXAUSA-N 300.402 2.474 0 1 DEAF COc1cncc(N)c1-c1nc2nc(C(F)(F)F)ncc2[nH]1 587252694 JQRQCSFPEPWANB-UHFFFAOYSA-N 310.239 2.025 0 1 DEAF COc1cc2ncc(N[C@H]3CCC[C@@H](N)C3)nc2cc1OC 13538835 VCHKFHNYXXARNR-MNOVXSKESA-N 302.378 2.329 0 1 DEAF CCC(=O)N1CC[C@@](C)(C(=O)Nc2ccc3c(c2)OCO3)C1 61925665 FFRLVWAWDWAHII-MRXNPFEDSA-N 304.346 2.002 0 3 DEAF O=C(O)[C@@H](Oc1ccccc1)[C@@H](Oc1ccccc1)C(=O)O 29461879 MMWYBTFUYRZDBG-OKILXGFUSA-N 302.282 2.051 0 1 DEAF CO[C@@H]1CC=CC=C[C@H](O)[C@H](C)C(=O)Nc2cc(O)cc1c2O 2356832223 JTULUOQLOISFLX-NZVBXONLSA-N 319.357 2.237 0 1 DEAF O=C1O[C@@H](c2cc(O)cc(O)c2)C(c2ccc(O)cc2)=C1O 45498193 BRTMYSZAYPNQEA-HNNXBMFYSA-N 300.266 2.371 0 1 DEAF CCN(C)c1ncc(C(=O)N2CCCC2)c(-c2ccco2)n1 82142751 XILWCRORHVJPEZ-UHFFFAOYSA-N 300.362 2.429 0 1 DEAF CC1(C)C[C@H]2C[C@H]3C(Br)=C[C@]2(CO1)C(=O)[C@]31CO1 95784990 PQWPDYMVSUFCER-VQSQSKOLSA-N 313.191 2.438 0 1 DEAF COc1ncc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(OC)n1 587393117 CGUUMOYSAFGQAY-CYBMUJFWSA-N 315.329 2.091 0 1 DEAF O=C(O)CC[C@@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587529005 HPOSRBZRMHXXQY-KRWDZBQOSA-N 318.325 2.219 0 1 DEAF NC(=O)c1c(O)ncc2c1CCc1c-2nc2cccc3c2c1CC3 587211570 UIPPKHGAAXEWGB-UHFFFAOYSA-N 317.348 2.299 0 1 DEAF COc1cc2nc(-c3c(N)cncc3OC)[nH]c2cc1OC 587254389 OPMIYQBITPANBA-UHFFFAOYSA-N 300.318 2.233 0 1 DEAF Cc1ccc(C)c(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1 587960171 YCRJWTHXBSOBBA-UHFFFAOYSA-N 315.398 2.418 0 1 DEAF CC(=O)c1c(F)cncc1-c1cnc2c(c1)CCCN2C(N)=O 1772581831 VXIAPYKTKQMRKZ-UHFFFAOYSA-N 314.320 2.317 0 1 DEAF CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCCNC2)N=C1N 201962449 SBFPKNQJSOXSGJ-CRAIPNDOSA-N 320.481 2.262 0 1 DEAF CC(=O)O[C@H]1[C@H](O)C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C 13486120 BVVRFLKHDORYLD-DFLVHYAOSA-N 304.342 2.022 0 1 DEAF CC1CCN(C(=O)CSc2nncn2-c2ccccn2)CC1 420387 IXHUSXRSQGTCQJ-UHFFFAOYSA-N 317.418 2.013 0 3 DEAF COc1ccc([C@@H]2CCc3c(cnc4nc(N)nc(N)c34)C2)cc1 1659300 GPEFGEOGGKITPQ-LLVKDONJSA-N 321.384 2.470 0 1 DEAF CC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1 3814923 OSWHAJUIPNBZGO-UHFFFAOYSA-N 308.345 2.004 0 1 DEAF C[C@H](C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)[S@@](=O)c1ccccc1 28107789 AIOAECAXKJDCSC-WHHVYEQFSA-N 321.442 2.351 0 1 DEAF CCCCc1cc2c(=O)n3cc(C(N)=O)ccc3nc2s1 27999369 MPNSBBZDPPLVQZ-UHFFFAOYSA-N 301.371 2.351 0 1 DEAF CC(=O)O[C@@H]1C[C@@H]2[C@H](C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@]2(C)C1=O 2356471568 ZJHBJNUOGDRRCQ-YFLRAYMHSA-N 308.374 2.121 0 1 DEAF CO[C@H]1C=CC2=CCN3CCc4cc5c(cc4[C@@]23C1)OCCO5 2356669026 KPFYWAWKFAGWJV-HNAYVOBHSA-N 311.381 2.426 0 1 DEAF CC(C)=CCc1ccc(O)c2c1[C@H](O)C[C@@H]([C@@H](C)O)OC2=O 2356718675 CEGDGMVESFOELX-HONMWMINSA-N 306.358 2.244 0 1 DEAF N[C@H](C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccc1 84687796 LHYBJJWRBSBLNE-INIZCTEOSA-N 320.352 2.075 0 1 DEAF COc1ccc(-c2oc(C3CC3)nc2C)cc1S(N)(=O)=O 299835897 ZLZHCHVFEUUEFF-UHFFFAOYSA-N 308.359 2.183 0 1 DEAF COc1cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2cn1 587128888 SDTUBWKWOHLBRM-UHFFFAOYSA-N 317.259 2.009 0 1 DEAF C[C@]1(c2sccc2N)N[C@H](C(=O)O)Cc2cccc(F)c21 962904289 VKQNZZYKQJOIPJ-NHYWBVRUSA-N 306.362 2.332 0 1 DEAF CN1C=C[C@]2(NC[C@H]3CC(=O)N(C)c4cccc2c43)C(Cl)=C1 963032824 TVBBIBVWNYVTSU-PIGZYNQJSA-N 315.804 2.475 0 1 DEAF CC(=O)N1CCc2c(sc(NC(=O)C(C)C)c2[C@H](C)O)C1 13442806 KGMHMVVUSOLRLO-VIFPVBQESA-N 310.419 2.301 0 1 DEAF NC(=O)COc1ccc(-c2noc(-c3cccs3)n2)cc1 3642563 UZJYHSSICJAIEC-UHFFFAOYSA-N 301.327 2.329 0 1 DEAF O=C(COC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2)NCc1ccc(F)cc1 104188532 JEUPBRFQQQWCQK-NFAWXSAZSA-N 303.333 2.197 0 1 DEAF Nc1ccc2nc3n(c(=O)c2c1)C[C@@H]1Cc2ccccc2N[C@H]31 28395503 IHNPFDRJOWWROJ-ZBEGNZNMSA-N 304.353 2.318 0 1 DEAF COC(=O)NC1=N[C@H]2C=C(Sc3ccccc3)C=C[C@H]2N1 29321774 HSTSIQIIUYEUQI-OLZOCXBDSA-N 301.371 2.285 0 1 DEAF NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1 113146452 LTXBFJFJUIJOQE-SFHVURJKSA-N 321.380 2.408 0 1 DEAF C=C(C(=O)OC)[C@@H]1C[C@@H]2C(=C)C(=O)C=C[C@@]2(C)C[C@@H]1OC(C)=O 14498111 GJAARPKBDFKHFS-KPEUIFRASA-N 318.369 2.375 0 1 DEAF biogenic COc1cc([C@@H]2COc3cc(O)ccc3C2=O)cc(OC)c1O 14758899 ARALMKJBKZDUMB-LBPRGKRZSA-N 316.309 2.474 0 1 DEAF biogenic Cc1cc2nc(C[C@@H](O)CC(=O)O)[nH]c2cc1Br 586888514 IGUPUJKDUSSXRJ-SSDOTTSWSA-N 313.151 2.012 0 1 DEAF Cc1oc(CCC(=O)O)cc1-c1ccc2c(O)nc(O)nc2n1 587560386 HAHLQQCHWODAQU-UHFFFAOYSA-N 315.285 2.022 0 1 DEAF Cn1cc(-c2ncc(-c3nc4cnc(Cl)[nH]c-4n3)s2)cn1 587022018 SPRFNZBEYLVPKG-UHFFFAOYSA-N 317.765 2.482 0 1 DEAF CCOC(=O)C[C@@]1(C(F)F)CC(=O)c2cc(C)cc(N)c2O1 587381247 DMYGKILZYKBHSZ-OAHLLOKOSA-N 313.300 2.500 0 1 DEAF CS(=O)(=O)/C=C/c1nc2cc(Br)c(F)cc2[nH]1 586927643 UYQATHJFPZXPJI-NSCUHMNNSA-N 319.155 2.480 0 1 DEAF CO[C@H](c1ccccc1)[C@H]1[C@H](c2ccccc2)[C@H](O)C(=O)N1C 13399027 MNNOPIIJDXUZST-XWTMOSNGSA-N 311.381 2.359 0 1 DEAF in-man CC1(C)OCC2=CC[C@H]3[C@@](C)(CC[C@@H](O)[C@@]3(C)CO)[C@@H]2CO1 2356395550 RRYVAIMRWICAQE-DZXRDFMUSA-N 310.434 2.491 0 1 DEAF Cc1ccc(C(=O)O)cc1Nc1nc2ccccc2n2nnnc12 4822035 CYMFDGZHTOHMGN-UHFFFAOYSA-N 320.312 2.423 0 1 DEAF CC[C@@H]1O[C@@]2(C)C[C@@H](S(=O)(=O)c3ccccc3O)C[C@H]1O2 106531912 XLGHHQXPPCKHOR-MUYACECFSA-N 312.387 2.239 0 1 DEAF C/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 28263418 ZWUMGQPKPLFJSY-SNAWJCMRSA-N 300.362 2.282 0 1 DEAF C=CCN1CC[C@]23C=C[C@@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1 15250827 BQESVZIPHFRYNG-SIXWZSSISA-N 313.397 2.407 0 1 DEAF biogenic COc1cc2sc(C(=O)[C@@H]3C[C@@H]3C(=O)O)cc2nc1OC 1911586694 IRQGPUZILJLCLA-RQJHMYQMSA-N 307.327 2.217 0 1 DEAF COc1ccc2c(c1)n(O)c(C)c(C(=O)c1ccccc1)[n+]2=O 198660042 FYYKMANLEYHSNV-UHFFFAOYSA-N 311.317 2.341 0 1 DEAF COC(=O)[C@H](CCSC)NC(=O)c1ccc(OC)c(C)c1 149398973 IMVPFLHSADPTRX-LBPRGKRZSA-N 311.403 2.028 0 1 DEAF Fc1cccc(CCNCCc2ccnc(-n3ccnc3)n2)c1 263621351 ZPTNPJCYGBTULC-UHFFFAOYSA-N 311.364 2.176 0 1 DEAF in-vitro CCCc1c(O)ccc2c1O[C@@]1(C=CN(C)[C@H](C)C1=O)CC2=O 587481995 YMKUSFMSCGHLOI-ZMZPIMSZSA-N 315.369 2.465 0 1 DEAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)NN 587863738 GOAAQSDZYFBIPY-UHFFFAOYSA-N 316.308 2.174 0 1 DEAF C[C@@H](Cc1nc2c(F)cnc(Br)c2[nH]1)N(C)C 587192563 VQFZGPPRZYTRBA-LURJTMIESA-N 301.163 2.352 0 1 DEAF COC(=O)C12CC([C@@H]3NCCc4c3c(C(C)C)nn4C)(C1)C2 962903382 AJTYMOJUXAHBGI-ODIFPOPNSA-N 303.406 2.074 0 1 DEAF Cn1cccc1-c1ncnc2c1cnn2CCN1CCCCC1 207181197 PYTMSMXFBBOXGH-UHFFFAOYSA-N 310.405 2.318 0 1 DEAF COc1cccc(-c2nnc(N(C)C(=O)[C@H]3CCOC3)s2)c1 4355794 ZZHHPZDFAZHUFE-NSHDSACASA-N 319.386 2.213 0 3 DEAF COC1=CC[C@@H](OC)C=C1COc1ccc(O)c(C(=O)O)c1 27325285 LJGZGWLYDULDPC-LLVKDONJSA-N 306.314 2.345 0 1 DEAF CSc1ccc(CNc2nc3nc(C)cc(O)n3n2)cc1 100695370 WIRMGYJXIIKWTM-UHFFFAOYSA-N 301.375 2.472 0 1 DEAF N=C(N)c1ccc(C(=O)Nc2cccc(CCC(=O)O)c2)cc1 25983534 QKICCTXUZWAFQK-UHFFFAOYSA-N 311.341 2.240 0 1 DEAF COc1ccc(-c2ccc(NC(=O)[C@@](C)(N)CO)cc2)cc1 40900380 IWKPJZWIPCWCRP-KRWDZBQOSA-N 300.358 2.010 0 1 DEAF COc1ccc(CNc2nc(N3CCOCC3)ncc2C)cc1 82202272 FVRQTUQTCYOGBQ-UHFFFAOYSA-N 314.389 2.242 0 1 DEAF c1cc2c(cc1-c1ccc3c(c1)OCO3)CNCc1cnnn1-2 95603784 KWSJBQVLIDGPPE-UHFFFAOYSA-N 306.325 2.266 0 3 DEAF Cn1nc(-c2ccc(Cl)cc2)s/c1=N\[C@H]1CN2CC[C@H]1C2 253837935 YPZTUKIIGNIUGR-XMPKOVAPSA-N 320.849 2.407 0 1 DEAF Cc1c(NC(N)=O)cccc1-c1nc2c(Cl)ncnc2[nH]1 587239992 PQGFZKYTGHOMJJ-UHFFFAOYSA-N 302.725 2.472 0 1 DEAF CCc1cc(OCc2nc3c(O)nc(N)nc3[nH]2)ccc1Cl 587052521 DKFMXJVJSFFMMK-UHFFFAOYSA-N 319.752 2.436 0 1 DEAF CN1CCN(C[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587515134 QKMTZRJLXKHUOF-HNNXBMFYSA-N 314.429 2.147 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1C(=S)NCCOC 587872048 GFIFFHGHUBGDQS-UHFFFAOYSA-N 323.393 2.457 0 1 DEAF CCOC(=O)Cc1ccc2nc([C@@H](O)C3CCOCC3)[nH]c2c1 586912804 GUGMSDACWDOVFR-INIZCTEOSA-N 318.373 2.129 0 1 DEAF O=C1CC=C(c2nc3cccnc3[nH]2)NN1Cc1ccc(F)cc1 587163795 LASFBTZMHFCXQV-UHFFFAOYSA-N 323.331 2.375 0 1 DEAF N=c1[nH]c2nc(C(C[C@H]3CCCN3)=C(F)F)nc-2c(Cl)[nH]1 587088807 RZDFABQYUCGASR-RXMQYKEDSA-N 314.727 2.120 0 1 DEAF Cc1[nH]nc2c1[C@@]1(CCC2)N[C@H](C(=O)O)Cc2cccc(F)c21 962919644 KBICUJQPSJAGBS-SUMWQHHRSA-N 315.348 2.036 0 1 DEAF CSCCCNC(=O)c1cn([C@H](C)c2ccccc2)nn1 203475604 YTENQQHISKYIJZ-GFCCVEGCSA-N 304.419 2.370 0 3 DEAF CS(=O)(=O)c1n[nH]c(/C=C\c2ccc(C(F)(F)F)cc2)n1 1857637315 XDYNBPMZOJZBIC-DAXSKMNVSA-N 317.292 2.397 0 1 DEAF CCOc1cc2c(cc1O)-c1cc(=O)c(C(=O)O)cn1[C@@H](C)C2 1857652895 GBTKNXBLPPTZRA-VIFPVBQESA-N 315.325 2.435 0 1 DEAF CCOC(=O)Cc1cc(C(=O)OC)cn1Cc1ccccc1 28470142 MIKYAPYXSOSUDG-UHFFFAOYSA-N 301.342 2.429 0 1 DEAF CC[C@@]12C[C@H]3CC[C@@]45N(CC[C@]4(O)c4ccccc4N5[C@H]3O1)C2 2356804340 ABVZAIXFWDNWHU-RUZYHRDJSA-N 312.413 2.415 0 1 DEAF O=C1[C@@H]2CCCN2C(=O)N1CCCCNCc1cccs1 73197691 MXIMLWFPSFPCBR-ZDUSSCGKSA-N 307.419 2.045 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@]314 40670684 IEBITTOKLTXHMN-RXPWQILFSA-N 313.397 2.179 0 1 DEAF CNc1c(Br)cnc2nc(-c3ccnc(N)c3)[nH]c12 84617999 YOUNKSLLTJRACV-UHFFFAOYSA-N 319.166 2.406 0 1 DEAF CCOc1ccccc1-c1nc(C(=O)N2CCNCC2)cs1 82074963 RGUXSIJDWRAVNB-UHFFFAOYSA-N 317.414 2.254 0 1 DEAF COc1ccc(OC)c(-c2nnc(N3CCOCC3)s2)c1 299855268 AVRUMGDGXBXGJN-UHFFFAOYSA-N 307.375 2.059 0 1 DEAF Nc1nccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12 587042385 SXRFGEHMIARTAY-OLZOCXBDSA-N 311.414 2.486 0 1 DEAF COc1ccc(S(=O)(=O)Cc2nc3c(C)ccnc3[nH]2)cc1 586920326 IMFIXYOHBXGYNG-UHFFFAOYSA-N 317.370 2.249 0 1 DEAF CN[C@H](c1cccnc1)c1nc2ccc(Br)nc2[nH]1 587225982 ZUVHNWDAMGUPAV-LLVKDONJSA-N 318.178 2.424 0 1 DEAF N[C@@H](c1nc2c(Cl)c(Br)cnc2[nH]1)C1COC1 587255394 GLDOZVZGUWFSHS-SSDOTTSWSA-N 317.574 2.020 0 1 DEAF CNc1c(F)cccc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587135958 SZRZWCNHNRMBAX-UHFFFAOYSA-N 320.349 2.058 0 1 DEAF CCCCCCC1=C(P(=O)(O)O)N[C@H](C(=O)O)CS1 1857762929 NWELEFSVGIYATO-QMMMGPOBSA-N 309.324 2.093 0 1 DEAF CC(C)(O)[C@@H](O)COCc1c2ccoc2cc2oc(=O)ccc12 2356329020 PTFCRACBEKVHDG-HNNXBMFYSA-N 318.325 2.188 0 1 DEAF CCOC(=O)CCNC[C@@H](O)COc1cccc2ccccc12 29206592 FJKXRAQZVPCRAI-OAHLLOKOSA-N 317.385 2.122 0 1 DEAF O[C](N=c1snc2n1-c1ccccc1C2)NCc1ccccc1 2356859670 FTJHCZNQJVTTQQ-UHFFFAOYSA-N 323.401 2.348 0 1 DEAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)O)cs1 82070583 DNYBVQMRPSZKRI-SECBINFHSA-N 320.370 2.412 0 1 DEAF CCOC(=O)N1CC[C@@H](OC)c2ccccc2N(C)C(=O)C1 299851659 IAWJRHHLELNKCO-CQSZACIVSA-N 306.362 2.199 0 1 DEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc3cn[nH]c3cc2[nH]1 587255907 UCHHEQANNMMZGE-SNVBAGLBSA-N 315.377 2.041 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(/C=C/N1CCOCC1)O2 587402103 YBNKBICOELLKGM-REMYHPOOSA-N 302.374 2.147 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)nc(N(C)C)n1)O2 587387334 PASJWOQDQPAIJY-HNNXBMFYSA-N 312.373 2.448 0 1 DEAF COc1nccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c12 587118780 PWYQTWOVEILOKU-UHFFFAOYSA-N 311.267 2.425 0 1 DEAF COC(=O)c1ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2n1 586904247 SCKWAAZUZHRAMD-SMDDNHRTSA-N 309.325 2.314 0 1 DEAF Nc1nccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12 587042387 SXRFGEHMIARTAY-STQMWFEESA-N 311.414 2.486 0 1 DEAF O=C(O)CCS/C=C1\NC(=O)c2c(sc3c2CCC3)N1 958059162 WRJAPCUMKBQCJV-RMKNXTFCSA-N 310.400 2.399 0 1 DEAF O=C1COC[C@@]2(C1)c1cccc(F)c1CCN2[C@H]1CCSC1 962721532 VUXBNKCZXIBYBT-SJCJKPOMSA-N 321.417 2.374 0 1 DEAF COC(=O)c1ccc([C@H]2NCCc3c2c(C(C)C)nn3C)o1 962923300 YQYJFHKPQUXZDX-OAHLLOKOSA-N 303.362 2.158 0 1 DEAF O=C(O)CC[C@H](C[P@@](=O)(O)CCc1ccccc1)C(=O)O 13470250 KICIAQRAOHOELP-GFCCVEGCSA-N 314.274 2.065 0 1 DEAF COc1cc2c(c(O)c1OC)[C@@]13CC[C@@H](OC)C[C@H]1N(CC3)C2 14439548 XQFCONVZHYBBOH-RVZJWNSFSA-N 319.401 2.434 0 1 DEAF biogenic O=C(Nc1nn[nH]n1)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 164792309 KYNWYWFUMXNDTN-UHFFFAOYSA-N 323.291 2.134 0 1 DEAF Cc1ccccc1NC(=O)COc1cccc2c1CCNC2=O 4851118 YYIHNCGYCNLDJE-UHFFFAOYSA-N 310.353 2.298 0 3 DEAF COc1c2occc2c(CN2CCOCC2)c2ccc(=O)oc12 25964176 XKGRFSYWRBBZMA-UHFFFAOYSA-N 315.325 2.380 0 1 DEAF CC[C@H]1C(=O)N(CC)[C@@H]2SC(c3ccccc3)=NN2C1=O 28767585 GYDIYJLETUTCME-NHYWBVRUSA-N 303.387 2.096 0 1 DEAF C=CS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 29219078 FBYGZJAJEDIKFP-ZBFHGGJFSA-N 306.431 2.153 0 1 DEAF Nc1nc(N2CCC[C@H](N)C2)c2oc3ccc(F)c(F)c3c2n1 73169680 DNDFDMRHELNXCB-ZETCQYMHSA-N 319.315 2.164 0 1 DEAF CCCn1c(=O)c(NCC(CC)CC)c2n(c1=O)[C@@H](C)CN2 82212047 SANPLRVEOCAUHQ-NSHDSACASA-N 308.426 2.255 0 1 DEAF CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)cc2)s1 84689884 CDPSHQONYNLIBI-UHFFFAOYSA-N 310.400 2.480 0 1 DEAF CN(CCc1ccccc1)Cc1cn([C@@H]2CCCC[C@H]2O)nn1 142073229 NNLMWBITAXSASY-QZTJIDSGSA-N 314.433 2.429 0 1 DEAF COc1cc(C=O)c(OCc2cncc(-c3ccn[nH]3)c2)cn1 146498490 FXNVOFWRXXEWCP-UHFFFAOYSA-N 310.313 2.267 0 1 DEAF N=c1nc(-c2ccccn2)[nH]n1-c1ncnc2cc(Cl)ccc12 653794441 TVLWPCKKRXODOA-UHFFFAOYSA-N 323.747 2.338 0 1 DEAF Cc1c(Br)cnc2[nH]c(Cc3ccc(N)nc3)nc12 587253101 AMHUJNVNAJPTPZ-UHFFFAOYSA-N 318.178 2.597 0 1 DEAF C=CC(=O)Nc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1 587244696 RSCPDRASGLNWMJ-UHFFFAOYSA-N 313.342 2.139 0 1 DEAF Oc1nc(O)c2ccc(-c3c(Cl)ncnc3Cl)nc2n1 587368038 ADJMUVOTBJHVCO-UHFFFAOYSA-N 310.100 2.200 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cnc4[nH]ccnc1-4)[C@@H](C2)C3=O 587442437 WTJLQOQJJZHTQK-MGPLVRAMSA-N 307.309 2.407 0 1 DEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1CC(=O)O 587868992 ZKFWJSJVMUAHIS-UHFFFAOYSA-N 301.224 2.057 0 1 DEAF Cc1c(C(=O)O)sc2c1C(=O)N/C(=C\N1CCCCC1)N2 958054867 RXZJDGSJOXKHSS-VQHVLOKHSA-N 307.375 2.195 0 1 DEAF Nc1ccc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cn1 962728236 DCZWQVSXNXPRSQ-OCCSQVGLSA-N 321.302 2.399 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@@]3(O)C[C@]21C 5767295 GGOAIQOGIKLZRJ-JFOHDYCDSA-N 306.358 2.246 0 1 DEAF biogenic Nc1ncnc2c1N[C@@H](c1ccc(Br)cc1)CO2 169307724 CEBPHYSDSRXUSB-SECBINFHSA-N 307.151 2.367 0 1 DEAF CC(C)(C)NC[C@H](O)COc1nc(-c2ccccc2)ns1 169342375 PLPKCOGMXVHZCA-LBPRGKRZSA-N 307.419 2.333 0 1 DEAF C[C@@H](NC1=NS(=O)(=O)c2cc(Cl)cnc2N1)C(C)(C)C 8693 NYFKYCPCICFRRK-SSDOTTSWSA-N 316.814 2.229 0 1 DEAF COc1cccc(NCc2cnc3nc(N)nc(N)c3c2C)c1 3814979 SZCIRFNJPTVWPC-UHFFFAOYSA-N 310.361 2.118 0 1 DEAF C[C@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(N)c1 100081574 QAQZEGFCIMHNPC-JTQLQIEISA-N 308.341 2.177 0 1 DEAF CNCCN1C(=O)[C@@H](c2ccc(O)cc2)Oc2ccc(C)cc21 2356523012 CPZCZHDJBATIRO-QGZVFWFLSA-N 312.369 2.387 0 1 DEAF COc1ccc(CN2c3c(c(C)nc4ncnn34)C[C@H]2C)cc1 28091441 XCVAEUXHYLLGGN-LLVKDONJSA-N 309.373 2.393 0 1 DEAF Ic1ccc([C@@H]2C[C@H]3CC[C@H]2N3)cn1 253633061 HFZMLKBIAFLYRM-KXUCPTDWSA-N 300.143 2.294 0 1 DEAF COc1ccccc1CC(=O)N1CC[C@@]2(CCCO2)[C@@H](OC)C1 299850821 KNQHNIFDORGKPM-WMZOPIPTSA-N 319.401 2.034 0 1 DEAF Fc1ccc2nc(CC3OCCO3)[nH]c2c1Br 586907408 GIJTZEAWYWBFGN-UHFFFAOYSA-N 301.115 2.380 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1COCCO1 587872011 SNPWQHFLZYPZII-AWEZNQCLSA-N 320.320 2.144 0 1 DEAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cnc(Cl)[nH]c-2n1 587094155 LGEUXSBPCPANRU-SCSAIBSYSA-N 307.663 2.088 0 1 DEAF COc1ccc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c2n1 587094924 WLOHVJPRTYTNTL-ZCFIWIBFSA-N 302.256 2.096 0 1 DEAF Oc1nncc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12 587091971 PUABSSJHZFBFEM-UHFFFAOYSA-N 311.223 2.062 0 1 DEAF CCOC(=O)c1cnc(NCc2cccc(Cl)c2)[nH]c1=O 143612628 FAFBONAZPNVWBP-UHFFFAOYSA-N 307.737 2.212 0 1 DEAF CC(C)CCn1ncc2c1nc(N)n1nc(-c3ccco3)nc21 12405947 FZZFMXVBHKDXMD-UHFFFAOYSA-N 311.349 2.362 0 1 DEAF O=C(O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1C1CCCC1 12479250 GJLUVZFNOVBYJD-LBPRGKRZSA-N 313.350 2.288 0 3 DEAF O=C1c2ccccc2C(=O)N1CCSC(=S)n1ccnc1 103287135 MFILPISXLVGSLD-UHFFFAOYSA-N 317.395 2.046 0 1 DEAF CN[C@@H]1CCN(c2nc(N)nc3c2oc2cccc(Cl)c23)C1 73158763 LJSDZLLEOCBXBC-MRVPVSSYSA-N 317.780 2.410 0 1 DEAF CC(=O)Nc1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)c1 195415349 LYDHQTQMTPXRTF-FKGLVLAHSA-N 314.341 2.106 0 1 DEAF Cc1noc(NS(=O)(=O)c2ccc(NC(=O)O)cc2)c1C 299853498 LPIKQBOLCCVSJQ-UHFFFAOYSA-N 311.319 2.182 0 1 DEAF NS(=O)(=O)c1cccc2nc(/C=C\c3ccsc3)[nH]c12 587026862 ZIGNQUJSVIHVNQ-PLNGDYQASA-N 305.384 2.442 0 1 DEAF O=C(c1ccccc1)[C@@H]1CCc2cc3c(O)nc(O)nc3nc21 587562107 PXLHATSMPQZNMB-LLVKDONJSA-N 307.309 2.349 0 1 DEAF O=C1C[C@H](CN2CCOCC2)Oc2c1ccc1c2CCCC1 587519310 YQVNSKITGZILDV-CQSZACIVSA-N 301.386 2.231 0 1 DEAF NC(=O)c1cc2c(nc1O)CCc1c-2nc2cccc3c2c1CC3 587211257 OAMZIODTGQRNCC-UHFFFAOYSA-N 317.348 2.299 0 1 DEAF NS(=O)(=O)c1ccc(F)c(-c2nc3cccc(F)c3[nH]2)c1 587142354 WMQRHVNYVTWRMA-UHFFFAOYSA-N 309.297 2.156 0 1 DEAF c1c[nH]c(CN(CCCN2CCOCC2)Cc2ccc[nH]2)c1 2178317156 QPLGQAZWTVGNAX-UHFFFAOYSA-N 302.422 2.067 0 1 DEAF COC(=O)/C(=C/c1ccc(F)cc1)CCCP(=O)(O)O 1857648513 MISZZNPZKGOLRI-PKNBQFBNSA-N 302.238 2.340 0 1 DEAF CC(=O)OCC1=CC=C[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]12 13320929 FFTQSQSHAAHCFV-OIISXLGYSA-N 304.342 2.024 0 1 DEAF biogenic C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](C[C@H](C)O)OC(C)=O)=CC[C@@H]12 15118899 JKIKMDJRHDXNEW-QNNNQVLASA-N 308.374 2.143 0 1 DEAF biogenic CC1=NC(=O)N[C@H](c2cccnc2)[C@@H]1C(=O)OC1CCCC1 169719540 CSSVGBURRYHNRX-ZIAGYGMSSA-N 301.346 2.409 0 1 DEAF NC(=O)c1ccc2c(c1)C(=O)C(=O)N2C/C=C/c1ccccc1 3590600 JCHFHMQRCKRLEQ-QPJJXVBHSA-N 306.321 2.028 0 1 DEAF O=c1cc(CCc2ccc(C(F)(F)F)c(F)c2)[nH][nH]c1=O 205766974 LCYPNYGPBYWVPH-UHFFFAOYSA-N 302.227 2.006 0 1 DEAF Cc1ccc(-c2nc(C3CCN(S(C)(=O)=O)CC3)no2)cc1 2910773 ZCMMRKAQIRULAG-UHFFFAOYSA-N 321.402 2.184 0 3 DEAF CCC(CC)Oc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1 27216122 LRXCMYLHVGRXSW-VXGBXAGGSA-N 306.366 2.064 0 1 DEAF CC[C@@H]1C(Cc2cccc(C)c2)=C(N(C)CCO)C(=O)N[C@@H]1C 100082119 XBHXUZVSEVBCGV-ZBFHGGJFSA-N 316.445 2.260 0 1 DEAF O[C@@H]1CC[C@H]2CN3CCc4cc5c(cc4[C@H]3C[C@@H]2C1)OCO5 28765246 UEZSUAXJWCMWEK-TTZDDIAXSA-N 301.386 2.495 0 1 DEAF Nc1ccc2cccc3c2c1C(=O)N([C@@H]1CN2CCC1CC2)C3=O 29339551 SELOZYYVDMLKPP-OAHLLOKOSA-N 321.380 2.112 0 1 DEAF CCCNC(=O)[C@]1(C)CCN(C(=O)c2cc(F)cc(F)c2)C1 61908600 AEILIRNXDREIGW-MRXNPFEDSA-N 310.344 2.343 0 3 DEAF O=C(Nc1nnc(-c2cccnc2)s1)c1ccncc1F 78060798 XWAQCNMDGZWAKC-UHFFFAOYSA-N 301.306 2.387 0 3 DEAF CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@H]2CCC[C@@H](C)[C@@]21C 15055189 YRYLPGBBQAUIFV-GHIOYBRLSA-N 308.374 2.326 0 1 DEAF biogenic CC(C)[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(N)=O 82082448 DBFYLYRFNYBKAS-GFCCVEGCSA-N 318.402 2.126 0 1 DEAF CCC(CC)Nc1nc(N2CC[C@H](NC(C)=O)C2)ncc1C 82203007 BNAQPSGXBODJDZ-AWEZNQCLSA-N 305.426 2.100 0 1 DEAF C[C@H]1CN(c2ccccn2)C[C@]12CCN(c1cccnc1)C2=O 299842101 DBGKFDRLGFEOGS-KBXCAEBGSA-N 308.385 2.356 0 1 DEAF CC[C@H](C)c1[nH]c(O)c(-c2ccc3c(O)nc(O)nc3n2)c1O 587555681 QYJZBAXMPXVLFN-LURJTMIESA-N 316.317 2.356 0 1 DEAF COC(=O)[C@@H](OC)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587520584 FUXAVDUJSYJJAP-AEFFLSMTSA-N 318.369 2.477 0 1 DEAF Cc1cnn(CCC(=O)n2ncc3ccc(Cl)cc3c2=O)c1 587653497 XKFKROGSWFWNGK-UHFFFAOYSA-N 316.748 2.285 0 1 DEAF Cc1c(F)ccc2c1[C@@]1(CCCc3c1cnc1ncnn31)NCC2 962141046 ASCLTUZDUHEVQZ-SFHVURJKSA-N 323.375 2.297 0 1 DEAF CCOC(=O)c1c(OC)c(-c2ccc(OC)cc2)cn(C)c1=O 169322553 PEFIFNMAVNDXLG-UHFFFAOYSA-N 317.341 2.246 0 1 DEAF Cc1cc(NC(=O)Cn2cc(-c3ccc(F)cc3)nn2)no1 169326770 QESBNNRPPNESOI-UHFFFAOYSA-N 301.281 2.019 0 1 DEAF Cc1c(CN2CCC[C@@H](c3nncn3C(C)C)C2)cnn1C 65287941 IKXDVEWWTKSDET-CQSZACIVSA-N 302.426 2.281 0 1 DEAF Cc1ccc(C(=O)O)cc1N1C[C@@](F)(Br)C1=O 27208293 ZMEYGWYAPROCLD-NSHDSACASA-N 302.099 2.101 0 1 DEAF Cc1ccc2nc3n(c2c1)[C@H](CNC(=O)c1ccccn1)COC3 2356746870 XFMFMZHDXRLVOO-CYBMUJFWSA-N 322.368 2.241 0 1 DEAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1OC 14642709 INGGXWWOTDZRPX-SUMWQHHRSA-N 318.325 2.152 0 1 DEAF biogenic Cc1nc2nc(N(C)[C@H](C)[C@H](O)c3ccccc3)ccc2[nH]c1=O 34629408 DGWPVHXPBOCRGI-WBMJQRKESA-N 324.384 2.185 0 1 DEAF CC[C@@H](N)c1ccc(Cl)c(C(=O)c2cnc(N)cn2)c1F 220703204 ZCUDJCCPYUSWSJ-SECBINFHSA-N 308.744 2.492 0 1 DEAF O=C1CS[C@H](c2cccc(O)c2)N1CCN1CCCCC1 96928639 LLEMNSSTIAAZTJ-MRXNPFEDSA-N 306.431 2.452 0 1 DEAF O=C(Cc1ccc(OP(=O)(O)O)cc1)Nc1ccccc1 96932000 AQKQSOQOEDWWON-UHFFFAOYSA-N 307.242 2.339 0 1 DEAF c1cnc(NC[C@@H]2CCC[C@@H]3CN(Cc4cc[nH]n4)C[C@@H]32)nc1 96249024 ZQXASCRHPDPJGK-SQWLQELKSA-N 312.421 2.160 0 1 DEAF CC(=N)N1[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 253952061 XGAFSWSZPYLJOF-YQQAZPJKSA-N 316.401 2.298 0 1 DEAF O=C(Nc1cncc(Oc2cncc(F)c2)n1)c1cccnc1 299827298 XAAUQGPMCLBIGJ-UHFFFAOYSA-N 311.276 2.450 0 1 DEAF CC(=O)c1ccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2c1 587256512 JYTFNTYINVVHNW-GFCCVEGCSA-N 317.389 2.367 0 1 DEAF CC1(C)OC(=O)C(c2nc3cc(Cl)nc(Cl)c3[nH]2)=C1N 587255068 CVBHYERTSHQVGL-UHFFFAOYSA-N 313.144 2.270 0 1 DEAF COC(OC)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591265 BZTRPHPRGBEVIO-CJNGLKHVSA-N 316.309 2.341 0 1 DEAF CN1CCN(C[C@H]2CCc3c(n(C)c4ccccc34)C2=O)CC1 59283667 ONXLTXWSKUBMAG-CQSZACIVSA-N 311.429 2.171 0 1 DEAF O=C(O)c1cccc2c1CCN[C@H]2c1ccc(-n2ccnc2)nc1 963124354 PMXSPIWJYGNFBX-KRWDZBQOSA-N 320.352 2.201 0 1 DEAF CCn1cc(C(=O)NOC)c(=O)c2ccc(-c3ccncc3)cc21 5848323 DYDKJWCWLLSKPU-UHFFFAOYSA-N 323.352 2.375 0 1 DEAF Cn1cccc1C(=O)NCCc1ccc(O)c(Br)c1 167944605 CXUSZZGOLIXYMS-UHFFFAOYSA-N 323.190 2.466 0 3 DEAF Cc1oc2c(c1C(=O)NC1CCCCC1)C1=NCCN1C=N2 6724976 PYVWDRHKNOIETI-UHFFFAOYSA-N 300.362 2.386 0 1 DEAF CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(=O)O)cc1 60282353 KWUITAARNKUOMJ-UHFFFAOYSA-N 319.357 2.361 0 1 DEAF in-vitro c1ccc(CN2CCOC[C@@H]2c2ncc(-c3ccncc3)[nH]2)nc1 2356699301 MLOXIIRBVHXDTD-QGZVFWFLSA-N 321.384 2.440 0 1 DEAF CC(=CCC[C@H](CC(=O)c1cc(O)ccc1O)C(=O)O)C(=O)O 2356728185 AXGVFLQALSABLQ-SNVBAGLBSA-N 322.313 2.183 0 1 DEAF CCCCCn1nnnc1-c1nc2cc(C)c(C)cc2[nH]c1=O 95570705 ACRPXCKOETYZCD-UHFFFAOYSA-N 312.377 2.384 0 1 DEAF C[C@H]1O[C@@H]2C[C@]13CCCN1CC[C@]4(C(=O)c5ccccc5N24)[C@H]13 653721929 MBEJNWOSZHRWKV-RWULDMNWSA-N 310.397 2.431 0 1 DEAF C=CC(=O)Nc1cccc(-c2ccc3c(c2)C(=O)NC(=O)C3)c1 653704567 AONSSEGVBNBUJM-UHFFFAOYSA-N 306.321 2.291 0 1 DEAF COc1ccc(C=O)c2cc(-c3nc4c(O)nncc4[nH]3)oc12 586904542 WNQORXFBZPWOBD-UHFFFAOYSA-N 310.269 2.293 0 1 DEAF Nc1cc2nc(-c3cc(Br)cnc3F)[nH]c2cn1 587178045 NCNZJZJIQIZCNV-UHFFFAOYSA-N 308.114 2.504 0 1 DEAF CCCc1sc(N)nc1-c1nc2cccc(C(N)=O)c2[nH]1 587013168 JEUIKBZMURPFFR-UHFFFAOYSA-N 301.375 2.320 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@H]1CNC=O)O2 587385112 BNLKBFBOIGCSBC-YVEFUNNKSA-N 302.374 2.217 0 1 DEAF CO[C@H](c1ccccc1)[C@H]1[C@@H](c2ccccc2)[C@H](O)C(=O)N1C 13399034 MNNOPIIJDXUZST-ZJPYXAASSA-N 311.381 2.359 0 1 DEAF in-man CCN(CC)C(=O)c1[nH]cnc1C(=O)Nc1ccc(OC)cc1 13657406 ZHVNYMZAWIBNRM-UHFFFAOYSA-N 316.361 2.153 0 3 DEAF O=C(N[C@@H](CO)C1CCCCCC1)[C@@H]1CCOc2ncccc21 205621882 NHBSEELJPOLMEY-ZBFHGGJFSA-N 318.417 2.395 0 1 DEAF CCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1 1857645497 HZLZVLJJVHCLCC-AWEZNQCLSA-N 319.430 2.053 0 1 DEAF OC1C2CC3CC1CC(C2)C3(Cc1ccccc1)Cc1nnn[nH]1 103232203 OAENBRCDIOURBG-UHFFFAOYSA-N 324.428 2.398 0 1 DEAF COC(=O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccc(Cl)cc1 28094058 XIWDKKMLXLWQMI-MROQNXINSA-N 307.733 2.021 0 1 DEAF C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@H]1C[C@@H](O)C2 2356509281 KDTNSGQADCHOAV-PXLNKFJSSA-N 322.445 2.045 0 1 DEAF CC(=O)C[C@@H]1C[C@H](OC(C)=O)c2c(OC(C)=O)cccc2C1=O 2356786166 ZGEIDJBBDGKOCJ-DOMZBBRYSA-N 318.325 2.398 0 1 DEAF CC(=O)O[C@@H]1C=C[C@]23CCN(C)Cc4ccc(O)c(c42)O[C@H]3C1 15250862 LBXRKDGNBSYDML-QIIPPGSGSA-N 315.369 2.118 0 1 DEAF biogenic CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(SC)n2n1 43152813 KBPHBFNJCJZDHJ-UHFFFAOYSA-N 302.403 2.479 0 1 DEAF COc1cccc(-c2sc(NC(=O)[C@@H](C)N)nc2C(C)=O)c1 1911572127 RXAAAHIWJRPSEA-MRVPVSSYSA-N 319.386 2.307 0 1 DEAF CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(N)n2)cc1 43070636 YSWMQMATRUHISF-UHFFFAOYSA-N 317.292 2.148 0 1 DEAF Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(O)ccc2n1 146856155 AQNPGWQZTKLUJN-UHFFFAOYSA-N 306.325 2.074 0 1 DEAF CO/C(O)=C1/C(C)=NC(=S)N[C@H]1c1ccc(C(=O)O)cc1 617966482 FQRLZAGDAURTGF-KBICQTFXSA-N 306.343 2.191 0 1 DEAF CCCC(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C 653827653 BIJRKYUOTWRRBK-UHFFFAOYSA-N 305.378 2.403 0 1 DEAF NC(=O)c1cccc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c12 587154407 FEAYYEZKVCAOCZ-APPDUMDISA-N 310.332 2.142 0 1 DEAF COC(=O)CC[C@H](N)c1nc2cc(Cl)c(Cl)nc2[nH]1 587258538 MQFQTYQLUHDAGE-LURJTMIESA-N 303.149 2.218 0 1 DEAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(Br)c(F)c2[nH]1 587235559 OIFBEECQKMQIRH-WDSKDSINSA-N 312.142 2.314 0 1 DEAF CC(C)N1C(=O)CC[C@H]1C(=O)NCCc1ccc(Cl)cc1 218352 ZVIKMVOLSDONOG-AWEZNQCLSA-N 308.809 2.398 0 3 DEAF CCN(CC)C(=O)CSc1cc(=O)n(C)c2ccccc12 429704 NUEHVTNRTYDQIO-UHFFFAOYSA-N 304.415 2.499 0 1 DEAF CCNC(=O)/N=c1\[nH]c2cc(-c3cccnc3)cc(C(C)=O)c2[nH]1 58631644 KDHATIBQZJAMKQ-UHFFFAOYSA-N 323.356 2.391 0 1 DEAF in-vitro Cc1cccn2c(O)c(C(=O)N[C@H]3CCCC[C@@H]3C)c(=O)nc12 10166610 PRPHESFXUJNUOQ-JQWIXIFHSA-N 315.373 2.017 0 3 DEAF CC(C)[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](C)C(=O)N21 26949638 IOMUWWAXXQOGHQ-OOVXXXAESA-N 311.385 2.137 0 1 DEAF CCCC[C@H](C=C[C@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O 2356680991 ALTFKBHIGVQJSX-QLFBSQMISA-N 310.346 2.078 0 1 DEAF CCCCN1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C1 45364295 JMVVFKZGYWRGHA-OAHLLOKOSA-N 318.417 2.245 0 1 DEAF CC(C)(C)NC[C@H](O)COc1ccc(/C=C/CO)cc1Cl 40465661 NDHKYURTVMGSDC-IHVVCDCBSA-N 313.825 2.473 0 1 DEAF COc1ccc(-c2nnc(N3CCN4CCC[C@H]4C3)s2)cc1 253996215 WLUXMEPIHPPJSV-ZDUSSCGKSA-N 316.430 2.498 0 1 DEAF COc1cc2c3c(c1)O[C@H](CCCNC(=O)C1CC1)[C@@H](C2)C3=O 587430968 WXRLIAYDRLJICH-ZIAGYGMSSA-N 315.369 2.118 0 1 DEAF Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1NC(=O)c1ccco1 957984460 FGEHAWSFBLUVLH-UHFFFAOYSA-N 323.312 2.296 0 1 DEAF COCCNc1cccc(-c2n[nH]c3ccc(C(N)=O)cc23)c1 164814032 PGTMDSBWQHXMBX-UHFFFAOYSA-N 310.357 2.387 0 1 DEAF N[C@@H](C[C@H]1C(=O)Nc2ccccc21)C(=O)OCc1ccccc1 1857655002 UFWZQBCQKHVDKR-CABCVRRESA-N 310.353 2.183 0 1 DEAF CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1 2957729 VYTIHJCAZFZCNH-CRJCFHLZSA-N 311.337 2.314 0 1 DEAF COc1ccccc1-c1cc(=O)n(CC(=O)O)c2c1CCCC2 3913660 QWKPOZYZEWBNPA-UHFFFAOYSA-N 313.353 2.487 0 1 DEAF COc1cccn2nc(CCc3nc(-c4cccnc4)c[nH]3)nc12 117871923 GVRFKYYPMLTTQA-UHFFFAOYSA-N 320.356 2.308 0 1 DEAF Cc1noc2nc(C)n(CCOc3ccc(F)cc3)c(=O)c12 21088928 CGHRAFXSYSJJCR-UHFFFAOYSA-N 303.293 2.219 0 1 DEAF CC(C)C(=O)N1CC[C@]1(C)C(=O)Nc1ccc2cn[nH]c2c1 61905464 MTAFWPFZOFGOMY-MRXNPFEDSA-N 300.362 2.148 0 3 DEAF CS(=O)(=O)Nc1ccc(-c2ccc3n[nH]c(N)c3c2)cc1 63298277 IJVDETPCUCZHTR-UHFFFAOYSA-N 302.359 2.184 0 1 DEAF CC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CC[C@H]2C(=O)OCc1ccccc1 27520626 SINGVCQPRCXOSF-MWNCTCPHSA-N 315.369 2.149 0 1 DEAF CC(C)C[C@H](CO)NC(=O)/C=C/c1cnc(N)c2ccccc12 73310398 QCBXPKZNRQQCPS-HSBSLETESA-N 313.401 2.353 0 1 DEAF COc1ccc2c(c1)[C@H](O)[C@H]1NCCc3cc4c(c-2c31)OCO4 14618034 FNIMTHKEVAWLQL-IRXDYDNUSA-N 311.337 2.325 0 1 DEAF biogenic O=C(Nc1cncc(Oc2cncnc2)c1)c1ccc(F)cn1 96175662 OSHMWXVWQMWSFP-UHFFFAOYSA-N 311.276 2.450 0 1 DEAF CC[C@@H](C)NC(=O)c1nc(-c2cccc(C(C)=O)c2)cnc1N 473106871 YNSSTNPGTJCCKB-SNVBAGLBSA-N 312.373 2.457 0 1 DEAF CC(C)N1CC[C@H]2[C@@H](COCC3CC3)CN(C)C(=O)[C@@H]2CC1 299843649 VUGGOHWKYFRGIG-IXDOHACOSA-N 308.466 2.238 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(CCC[C@H](C(=O)O)C1)[C@@H](C2)C3=O 587451678 QWVBHOFTADGNRW-YALKKGATSA-N 302.326 2.456 0 1 DEAF COc1cc2c3c(c1)O[C@](C)(Cc1nc(C)no1)[C@@H](C2)C3=O 587438036 LLEKJDQDTCZIHV-MEDUHNTESA-N 300.314 2.135 0 1 DEAF COC(=O)c1cc2nc(/C=C/C=C\C(=O)O)[nH]c2cc1OC 587969680 VCFSWQXHQLXTDI-UZNMPDEFSA-N 302.286 2.012 0 1 DEAF CN1C(=O)C[C@]2(C)c3cc(O)cc(Br)c3N(C)[C@@H]12 5551810 WXPHLDITUIHZAP-CHWSQXEVSA-N 311.179 2.050 0 1 DEAF CN(C)CCn1ccc2ccc(C3(O)CCN(C)CC3)cc21 13587952 PHNQDOBOVYNSPB-UHFFFAOYSA-N 301.434 2.116 0 1 DEAF CCCCCCOc1cccc(C[C@@H]2CN=C(N)N=C2N)c1 13757822 JGWRJHQXTPUDRT-CQSZACIVSA-N 302.422 2.490 0 1 DEAF O=C(NCC1CC1)[C@@]1(C(F)(F)F)C[C@H](CCCO)CCCO1 13829171 MWTAYIKQBXVCSN-BXUZGUMPSA-N 323.355 2.403 0 3 DEAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccccc1 2356300140 BDNLNXWPQPJIRK-KKUMJFAQSA-N 308.447 2.085 0 1 DEAF c1ccc2c(c1)nc1n2[C@H](CNCc2nccs2)COC1 2356316612 BIXIZDFNBFDGQF-LLVKDONJSA-N 300.387 2.354 0 1 DEAF COc1ccc(Cn2nnnc2CN2CCCCCC2)cc1 4230691 QBAYGWGGKOVFAZ-UHFFFAOYSA-N 301.394 2.106 0 3 DEAF O=C(Cn1cc2c(n1)CCCC2)N1CCN(c2ccccc2)CC1 6803030 QWVGQIDBBSSGJZ-UHFFFAOYSA-N 324.428 2.111 0 1 DEAF CCOC(=O)c1cnc2nc(N3CCCC3)c(F)cc2c1O 26983284 GXNUMBOODGSJKY-UHFFFAOYSA-N 305.309 2.251 0 1 DEAF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](O)[C@@H](O)CC2=O 28567706 UPYNJRPEKOAWTJ-IIDOJOHISA-N 322.401 2.066 0 1 DEAF CCCCNC(=O)[C@@]1(C)CCN1C(=O)c1ccc(OC)c(F)c1 61926304 DSXGTXRNVUOPRY-QGZVFWFLSA-N 322.380 2.355 0 3 DEAF NCC[C@H]1CNC(CN(Cc2ccccc2)c2ccccc2)=N1 66167070 JWACBOAGMQLXNK-KRWDZBQOSA-N 308.429 2.412 0 1 DEAF COC(=O)c1ccc(-c2ccco2)n1CC(=O)N1CCCC1 20417894 LQARRHUCLFSFKL-UHFFFAOYSA-N 302.330 2.157 0 1 DEAF CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@H]2CCC[C@H](C)[C@@]21C 15055191 YRYLPGBBQAUIFV-MIMFBCBLSA-N 308.374 2.326 0 1 DEAF biogenic CCC[C@@H](O)C[C@@H]1Cc2cc(OC)c(O)c(OC)c2C(=O)O1 15248599 SIEVYCLLWNGKTB-MNOVXSKESA-N 310.346 2.042 0 1 DEAF biogenic N=C(NCCCc1c[nH]cn1)NC(=O)CCCc1ccccc1 45497304 NJDNYPJEXDZZKT-UHFFFAOYSA-N 313.405 2.006 0 1 DEAF O=C(Nc1ccccc1)Nc1ccc2c(c1)S(=O)(=O)N=C2O 84596401 MPAJPESHZUTOJP-UHFFFAOYSA-N 317.326 2.338 0 1 DEAF CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCOC4=O 40943303 DWMRSXBZEPRVJO-IAGOWNOFSA-N 301.386 2.498 0 1 DEAF Nc1cccc(-c2cc(Cl)cc3c2NCNS3(=O)=O)c1 84670098 KOWVLKYYNGCAAT-UHFFFAOYSA-N 309.778 2.251 0 1 DEAF Cc1cc(F)ccc1CSc1nc2c(O)nc(N)nc2[nH]1 653903309 FMGMADOEBPMKGI-UHFFFAOYSA-N 305.338 2.381 0 1 DEAF CC[C@H](O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586900056 ANWFWGQBAGECAN-VIFPVBQESA-N 308.281 2.300 0 1 DEAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(O)cc2[nH]1 586963262 ZCEYTMGUEAOONM-ZCFIWIBFSA-N 303.347 2.200 0 1 DEAF Nc1ccc(Cc2nc3ccc(Br)nc3[nH]2)cn1 587253993 UNGKWAHWUNAHSW-UHFFFAOYSA-N 304.151 2.288 0 1 DEAF COC(=O)c1ccnc2nc(C3=Cc4cccc(O)c4OC3)[nH]c12 586906978 BSLDNDLFDDBNPY-UHFFFAOYSA-N 323.308 2.383 0 1 DEAF CCN1C(=O)C[C@@]2(C=C1C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435165 DCMIAOXXRQTQMM-FZKQIMNGSA-N 313.353 2.337 0 1 DEAF N[C@H](N=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1 957654233 YQYNMLVUSOQNJB-MRXNPFEDSA-N 315.352 2.271 0 1 DEAF NC(=O)c1c(F)ccc(OCCn2cnc3ccccc32)c1F 1772635620 JVAQZJCZYXEROQ-UHFFFAOYSA-N 317.295 2.492 0 1 DEAF COC(=O)c1ccc(OC)c(-n2sc3ncccc3c2=O)c1 13738548 CWDLMPWFJVMMTG-UHFFFAOYSA-N 316.338 2.242 0 1 DEAF NC1=N[C@H](Cc2ccccc2)N(c2ccc(Cl)cc2)C(N)=N1 16951243 QBQRIAMXCSCMTD-AWEZNQCLSA-N 313.792 2.358 0 1 DEAF Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCCC1 150558931 JGLSNQKWEPGLMY-UHFFFAOYSA-N 313.357 2.217 0 1 DEAF Cn1c(=O)cc(SCC(=O)N2CCCC2)c2ccccc21 4435671 KJQNXKMMHSHBHJ-UHFFFAOYSA-N 302.399 2.253 0 3 DEAF O=S1(=O)N=C(NC2CCCC2)Nc2c(O)cc(Cl)cc21 6718560 LNGVBGYRFRMOBK-UHFFFAOYSA-N 315.782 2.048 0 1 DEAF C/C=C1\CN[C@@H]2C[C@@]3(C(=O)Nc4ccccc43)[C@H]3C[C@H]1[C@H]2CO3 103579682 YIOBXNAEUXWNQS-XDZFVHECSA-N 310.397 2.220 0 1 DEAF biogenic,in-vitro O=c1[nH]c(OCCCOc2cccc(F)c2)nc2ncccc12 58583205 RJTAAKMBBDSVNJ-UHFFFAOYSA-N 315.304 2.305 0 1 DEAF CCNC(=O)N1C[C@@H](N)[C@@H](c2ccc(Cl)cc2Cl)C1 28899424 UHKRQTYPJJOITM-ZYHUDNBSSA-N 302.205 2.449 0 1 DEAF Cc1cc(O)c2c(c1)[C@H](O)[C@@H]1OC(=O)[C@]3(C)CC[C@@H]4C[C@]24[C@@H]13 2356537534 VZCXUHPOIGXDPZ-OQMPFBERSA-N 300.354 2.347 0 1 DEAF Cc1ccc(C(N)=O)c(N2Cc3cnc(C(C)(C)C)nc3C2)n1 67884763 ZSAVQLBQBWYBPX-UHFFFAOYSA-N 311.389 2.097 0 1 DEAF Cc1cccc(-c2nc(CNCCCN3CCOCC3)co2)c1 72183606 OEDUFMBUBOZIQE-UHFFFAOYSA-N 315.417 2.462 0 1 DEAF Cc1cc(Nc2ccc(Cl)cc2)n2nc(OCCN)nc2n1 73315276 QYGFOYVLTHTPSN-UHFFFAOYSA-N 318.768 2.167 0 1 DEAF CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CN(C)C4=O 40937782 PDUUSJJPAUMGTJ-IAGOWNOFSA-N 300.402 2.370 0 1 DEAF COC(=O)CCCCC1=[N+](C)CCc2cc(OC)c(OC)cc21 96923188 QGWFILKULHWAKM-UHFFFAOYSA-N 320.409 2.425 0 1 DEAF Nc1ccn2c1[C@@]1(CNC2)CC(=O)c2ccc3c(c2O1)CCCC3 587518857 RHQJGTLVYSBFFN-IBGZPJMESA-N 323.396 2.371 0 1 DEAF C[C@H](Sc1ncccn1)c1nc2ccc(-n3cnnn3)cc2[nH]1 586963806 QLKFYVOIGGNWGG-VIFPVBQESA-N 324.373 2.182 0 1 DEAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C)C(=O)C1)CC2=O 587475133 JNOOSRILFMAIOE-KRWDZBQOSA-N 303.358 2.301 0 1 DEAF Cc1ncc(-c2nc3c[nH]c(=N)[nH]c-3n2)c(C)c1Br 586978895 BSHGUSKVYFUPST-UHFFFAOYSA-N 319.166 2.158 0 1 DEAF CCCCNCCSC(=S)NCCCC[S@@](C)=O 1857534743 QSZAHRCAINNVEJ-GOSISDBHSA-N 310.554 2.143 0 1 DEAF CCCCNCCSC(=S)NCCCC[S@](C)=O 1857534744 QSZAHRCAINNVEJ-SFHVURJKSA-N 310.554 2.143 0 1 DEAF O=C1C[C@@H](CN2CCN(c3ccccn3)CC2)Cc2occc21 13471690 IVSGQJPRVWTHND-CQSZACIVSA-N 311.385 2.242 0 1 DEAF O=C(O)CS(=O)(=O)c1ccc(NCc2ccccc2)cc1 3600362 YIIMFUHHFMAKDZ-UHFFFAOYSA-N 305.355 2.157 0 1 DEAF CCC(=O)O[C@H](c1ccccc1)C1C2CN(C)CC1CN(C)C2 26248221 SDRXOOZBCDZPJH-DLIOQLPESA-N 316.445 2.420 0 1 DEAF COCn1cc([C@@](O)(C(=O)O)C(F)(F)F)c2ccccc21 28961302 INKYTPGYPJJPIA-GFCCVEGCSA-N 303.236 2.080 0 1 DEAF COc1ccc2c(c1O)C(=O)C[C@H]1[C@]2(C)[C@@H](O)CC[C@@]1(C)CO 2356442735 NXDPHEXBZKRMFI-IDCJVQTKSA-N 320.385 2.014 0 1 DEAF CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CC)CCN2C(=O)CN 36215539 MLQFOQMDDVMMNK-QGPMSJSTSA-N 302.418 2.182 0 1 DEAF CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@H](C)C3=CCC(=O)[C@@]31C)OC(=O)[C@H]2C 14507587 RTZXXBPATUWPKS-QMUMJLEQSA-N 306.358 2.041 0 1 DEAF biogenic CC(=O)N1N=C(c2cccs2)O[C@H]1C(=O)Nc1ccccc1 299852482 SQMAXSCALIZUNE-HNNXBMFYSA-N 315.354 2.253 0 1 DEAF CCS(=O)(=O)NCCCc1nc2cc(Cl)c(F)cc2[nH]1 586942201 HZXXWLOOJLQOBI-UHFFFAOYSA-N 319.789 2.227 0 1 DEAF C[C@H](CCC(=O)O)Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1 587962162 ASABHEJLKFKJSO-SECBINFHSA-N 310.375 2.010 0 1 DEAF Oc1nc(S)nc2[nH]c(-c3csc([C@H]4CCCO4)n3)nc12 587016431 ASBKEEKWULUTRC-ZCFIWIBFSA-N 321.387 2.322 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1[C@H]1CCS(=O)(=O)C1 587873305 YJULYCWYHDYYBO-ZDUSSCGKSA-N 324.377 2.448 0 1 DEAF CCOC(=O)/C=C/c1ccccc1S(=O)(=O)NC(C)(C)C 12478979 CBXSWFBKLHINAI-ZHACJKMWSA-N 311.403 2.340 0 3 DEAF COC(=O)[C@H]1[C@@H](OC(=O)Nc2ccccc2)C[C@H]2CC[C@H]1N2C 169338573 BBRZZTAAAPVISM-APIJFGDWSA-N 318.373 2.259 0 1 DEAF CCCN(CCC)C(=O)c1cnn(-c2nc(C)cc(O)n2)c1C 1857581644 IJZUOIOCBAWQRZ-UHFFFAOYSA-N 317.393 2.247 0 1 DEAF CCCNC[C@@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O)[C@@]3(C)C[C@@H]21 1857614742 PWNRPVVWJKSIQJ-FINPUMMZSA-N 309.450 2.351 0 1 DEAF C[C@H](O)[C@@H](CCCc1ccccc1)n1cnc2c(N)ncnc21 13835544 KTRFRUCNFHFSAF-GXTWGEPZSA-N 311.389 2.353 0 1 DEAF in-vivo Nc1c(Cl)cc(C(=O)O[C@@H]2CN3CCC2CC3)c2c1CCO2 3928547 QUSHSFRRPJRJKS-CYBMUJFWSA-N 322.792 2.108 0 1 DEAF CCOC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCSC)[C@H]1C 53598319 YEQPPQKEUICZTH-JOYOIKCWSA-N 313.419 2.457 0 1 DEAF COc1ccc(N)c(C[S@@](=O)c2nc3ccccc3[nH]2)c1 28229013 QTLUGZJTJPWTOA-NRFANRHFSA-N 301.371 2.462 0 1 DEAF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC(=O)N2 71333242 SOCAZYJCSMPNPP-BYOGKOKUSA-N 321.461 2.229 0 1 DEAF NCCNc1ccn2ncc(-c3ccc4scnc4c3)c2n1 96286358 ZOUDTZOMWZWKMO-UHFFFAOYSA-N 310.386 2.377 0 1 DEAF COC(=O)c1cc(OC)c2c3c1OC(C)=CC(O)=C3COC2=O 238761621 UOZNHTRGIJZLAD-UHFFFAOYSA-N 318.281 2.218 0 1 DEAF CCOC(=O)Cc1ccc2[nH]c(/C=C/C=C\C(=O)O)nc2c1 587967375 HMHZSCBLUMMOJY-UZNMPDEFSA-N 300.314 2.323 0 1 DEAF C[C@H]1Oc2ccc(Nc3n[nH]c4cccnc34)cc2N(C)C1=O 1772599039 DCYHZKLIFFCGKM-SECBINFHSA-N 309.329 2.445 0 1 DEAF CC1(C)[C@@H](Cn2cnc3c(Cl)nc(N)nc32)CC[C@@]1(C)CO 5963917 OMDWVCNJBDBBFF-PSLIRLAXSA-N 323.828 2.497 0 1 DEAF C[C@]12CC(=O)[C@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC(=N)N2 169344656 LLAKESJIQFAQJA-OGLQYTFKSA-N 304.434 2.498 0 1 DEAF C[C@@H]1CN(C#N)C[C@H]1NC(=O)c1cnc(-c2ccccc2)s1 1857557082 WEGYNUFPKWBDSC-DGCLKSJQSA-N 312.398 2.341 0 1 DEAF CC(=O)N1CCC(NC(=O)NC23C[C@]4(C)CC2C[C@]4(C)C3)CC1 1857577448 VMPRHKYFAVBABM-DWLODGJJSA-N 319.449 2.265 0 1 DEAF Cc1ccc(-n2c(=O)cc(N3C[C@H](C)C[C@@H](C)C3)[nH]c2=O)cc1 252665 DKBBPXLGDDSLNA-ZIAGYGMSSA-N 313.401 2.317 0 3 DEAF CCCCCCC1=NOC[C@@]1(C)C(=O)N[C@@H]1CCCCNC1=O 4294984 DBGZTFLQUPXYFU-CXAGYDPISA-N 323.437 2.134 0 1 DEAF CCN1C(=O)c2cccn2S(=O)(=O)c2cc(Cl)ccc21 6385219 SDVPPJACXOWNCO-UHFFFAOYSA-N 310.762 2.359 0 1 DEAF CC(C)(C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)N1CCCCC1 101071703 QHTIJRCYQOYDKG-JOKIHUOASA-N 320.477 2.307 0 1 DEAF CC=Cc1ccc(=O)n2c1[C@H]1C[C@@H](CN(C3CCOCC3)C1)C2 2356848479 PFFAIZZAPGPNRA-HOCLYGCPSA-N 314.429 2.480 0 1 DEAF CCOC(=O)[C@]1(C)[C@@H](C)NC(=O)N(C)[C@@H]1c1ccc(O)cc1 473153314 AECXMILBVOOOBV-CKUKBARFSA-N 306.362 2.046 0 1 DEAF COC(=O)c1ccc2nc(Cc3sc(C)nc3C)[nH]c2n1 587011114 GVFNMCUZUOGMPU-UHFFFAOYSA-N 302.359 2.409 0 1 DEAF Nc1ncc(-c2nc3ccc(F)c(Br)c3[nH]2)c(O)n1 587253668 MVNUVUHLBHRDQJ-UHFFFAOYSA-N 324.113 2.209 0 1 DEAF Nc1cc(-c2nc3ccnc(Cl)c3[nH]2)ccc1CC(=O)O 587250696 XDYLPLIZFNRMFC-UHFFFAOYSA-N 302.721 2.488 0 1 DEAF COc1ncc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1F 962919616 JXTQYHXEQZWZEI-JSGCOSHPSA-N 320.295 2.057 0 1 DEAF COc1ccc(-c2ccc3nc[nH]c(=NCCN(C)C)c3c2)cn1 1857585854 SLUYSHXIIKGZAO-UHFFFAOYSA-N 323.400 2.096 0 1 DEAF Cc1cc(O[C@@H]2CCOC2)cc(C(=O)Nc2ccc(F)cn2)n1 1857592539 ZLZMPUQDCRIDEN-GFCCVEGCSA-N 317.320 2.344 0 1 DEAF O=C(/C=C/c1ccccc1)NC[C@@H](O)c1cccc2c1OCO2 1857748191 YDFKWSIUEHIOFJ-BOLDSZDNSA-N 311.337 2.278 0 1 DEAF CCN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1cc(C)cc(C)c1 6803650 VPDVZCXEOINTKF-KBPBESRZSA-N 324.471 2.398 0 1 DEAF COCCO/C(O)=C1\C(C)=Nc2ncnn2[C@@H]1c1ccccc1 101499957 BRDUNNLBQPTZRV-SXWSKBOKSA-N 314.345 2.406 0 1 DEAF CCOC(=O)[C@]12C(=O)OCC=C1CO[C@@H]2c1cccc(Cl)c1 71332517 FANTUJFFRGACFC-CJNGLKHVSA-N 322.744 2.444 0 1 DEAF CCCC[C@@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O 40939157 ALTFKBHIGVQJSX-RTJHIJBXSA-N 310.346 2.078 0 1 DEAF biogenic,in-vitro Cc1ccc(-c2nc(N)nc(C(=O)NCc3ccccn3)c2C)o1 45365889 YRCMAVSQCRYFRB-UHFFFAOYSA-N 323.356 2.261 0 1 DEAF Cc1cnc(N2CCC(N3CCCC3)CC2)nc1NC1CC1 82203053 BHSOZJMCAZHOIN-UHFFFAOYSA-N 301.438 2.424 0 1 DEAF O=C(O)c1c(C[C@H]2c3ccccc3C[C@H]2O)ccc2c1OCO2 95920907 FKYANCWJUDZVNQ-UONOGXRCSA-N 312.321 2.357 0 1 DEAF in-vitro COc1cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2cc1C 587259935 JBZZCLFFKCXSTP-ZDUSSCGKSA-N 324.384 2.221 0 1 DEAF Fc1cc(Br)cc2nc(CC3OCCO3)[nH]c12 586907017 BXRJYVBJNSTLNI-UHFFFAOYSA-N 301.115 2.380 0 1 DEAF O=C(O)[C@H]1C(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]1C(=O)O 587970457 HUAHBDKMTBQYRE-IUCAKERBSA-N 315.112 2.369 0 1 DEAF CN1C(=O)C[C@@H]2CN[C@@](CC(C)(C)C)(C(=O)O)c3cccc1c32 963035223 ZYTVZPAYVFRVGW-ADLMAVQZSA-N 316.401 2.456 0 1 DEAF Cc1ccnc2c1CCN[C@]21CN(C(=O)OC(C)(C)C)C[C@H]1F 963068118 JVRKBCRFTVRIMS-DYVFJYSZSA-N 321.396 2.320 0 1 DEAF COc1cc(-c2c(O)c(=O)oc3cc(O)cc(O)c23)ccc1O 1857556178 KVBROECPKLFFEL-UHFFFAOYSA-N 316.265 2.291 0 1 DEAF N=C(N)c1ccc(OC/C=C\COc2ccc(C(=N)N)cc2)cc1 34072783 MNQAMLJHWQQDHZ-UPHRSURJSA-N 324.384 2.269 0 1 DEAF CC(C)=C[C@@H]([C@H](O)c1ccccc1)S(=O)(=O)c1nccn1C 6244549 CFEOWPZPPTTXTC-LSDHHAIUSA-N 320.414 2.262 0 1 DEAF CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(C)c1OC 64446451 RHHXXLIDDWPLIK-ZDUSSCGKSA-N 306.406 2.226 0 1 DEAF Cc1csc2nc(CNC(=O)COc3ccccc3)cn12 20436892 LOVIWPJTLWZTEO-UHFFFAOYSA-N 301.371 2.399 0 1 DEAF COc1cc2c(C)[nH]c(=O)c(NC(=O)NC(C)C)c2cc1OC 28096607 OIMDAGSLGUSBQO-UHFFFAOYSA-N 319.361 2.384 0 1 DEAF COc1ccc2c3c1OC[C@@H]1C[C@H](O)C=C[C@@]31CCN(C)C2 2356531837 NIZIKPRAUJJONI-IYOUNJFTSA-N 301.386 2.098 0 1 DEAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCc1ccco1 2356766434 GUEKJIOOTWPGOA-IHRRRGAJSA-N 307.463 2.364 0 1 DEAF COC(=O)[C@H]1C[C@@]2(COCc3ccccc3)CC[C@@H]1N2N=O 71277211 ICDVUEMXQAQUNX-OFQRWUPVSA-N 304.346 2.281 0 1 DEAF CC[C@H]1Cn2c(c(NCc3ccoc3)c(=O)n(C(C)C)c2=O)N1 82207523 BLKOAHVVDIFOFM-LBPRGKRZSA-N 318.377 2.000 0 1 DEAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C)CO)cs1 82070585 WBVWWHCHGJHTIP-SNVBAGLBSA-N 306.387 2.319 0 1 DEAF CCN1C(=O)CC[C@H]1C(=O)NCc1c(Cl)ccc(C)c1F 95565446 CBEKAKXUKFANMX-LBPRGKRZSA-N 312.772 2.415 0 1 DEAF CN(C)C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146477146 PCBIWUQKLVPSRJ-UHFFFAOYSA-N 311.332 2.028 0 1 DEAF O[C@H](c1nc2cc(-n3cccn3)c(F)cc2[nH]1)C1CCOCC1 586913629 OBYXQCUPAOUVHZ-HNNXBMFYSA-N 316.336 2.348 0 1 DEAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2c(O)nc(O)nc2[nH]1 587929212 HHKCJUVHCXCUGK-JDNHERCYSA-N 312.329 2.218 0 1 DEAF COCc1ncc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587436769 STJSBMHRQZVRPR-PXAZEXFGSA-N 312.325 2.120 0 1 DEAF COc1ccc2nccc([C@@H]3OC(=O)N4CCC(=O)C[C@@H]34)c2c1 13220646 RXOJZJOWFPUODE-HOTGVXAUSA-N 312.325 2.468 0 1 DEAF CC(=O)O[C@H]1CC=C(CCN2CCCCC2)C[C@@H]1OC(C)=O 169327462 STMIWGQCDPHAHW-IRXDYDNUSA-N 309.406 2.446 0 1 DEAF CC(C)n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1ccccc1 169706949 DLXMONUEAXNKOH-CYBMUJFWSA-N 312.373 2.206 0 1 DEAF CCN(C)C[C@@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O)[C@@]3(C)C[C@@H]21 1857550851 XCDKOEKIJMWANB-FINPUMMZSA-N 309.450 2.303 0 1 DEAF CC1CCN(C(=O)CN2N=C(c3ccccc3)CCC2=O)CC1 219599 GARDSVDGXVKOJW-UHFFFAOYSA-N 313.401 2.272 0 1 DEAF CN(Cc1ccccc1)C(=O)Cn1ncc2ccsc2c1=O 6804623 RCBYBRKELWXSIP-UHFFFAOYSA-N 313.382 2.117 0 1 DEAF CC(=O)Nc1nc(C)c(-c2nc(CC(C)(C)[C@@H](C)O)no2)s1 103255036 GLQCVWRAOZDVOA-MRVPVSSYSA-N 324.406 2.409 0 1 DEAF Cc1noc(C)c1Cn1cc(NC(=O)Cc2ccco2)cn1 116674501 DQGZQRICRWBQQS-UHFFFAOYSA-N 300.318 2.310 0 1 DEAF CCOC[C@@H]1O[C@](COCC)(OCC)[C@@H](OCC)[C@@H]1OCC 2356405951 JDARBQMSFNJFQC-FZKCQIBNSA-N 320.426 2.001 0 1 DEAF Nc1c2c(=O)[nH]c(-c3ccccn3)cc2nn1-c1ccccc1 72105393 VVTHLSUUJVMWCC-UHFFFAOYSA-N 303.325 2.358 0 1 DEAF CN(C)Cc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F 139500073 HCIZHQOQQIHRGZ-UHFFFAOYSA-N 315.392 2.440 0 1 DEAF Nc1nnc(-c2ccc(Cl)c(Br)c2)c(N)n1 45167040 IMVUDEYWOIFLNC-UHFFFAOYSA-N 300.547 2.119 0 1 DEAF CO[C@H](CCC[C@H](C)O)Cc1cc2cc(O)cc(O)c2c(=O)o1 49181701 ZGTIZWOZMKTBET-GXFFZTMASA-N 322.357 2.313 0 1 DEAF CO[C@H](Cc1ccc(O)cc1)C(=O)NCCc1ccc(O)cc1 45386229 FDAAAWXFSPYQKE-QGZVFWFLSA-N 315.369 2.014 0 1 DEAF CC(C)(CO)CNC(=O)c1cc(OCC2CC2)c(Cl)cn1 149220136 WHEZWWWYKOUTIX-UHFFFAOYSA-N 312.797 2.272 0 1 DEAF C[C@@H](O)[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(CC[C@@]31Nc3ccccc3C1=O)C2 238782522 JKKDEJRLSYNDKC-MHRQGSOISA-N 312.413 2.145 0 1 DEAF Cc1cc(NCc2ccccn2)n2ncc(-c3ccn(C)n3)c2n1 473146034 CGWSOIOWRUMXEW-UHFFFAOYSA-N 319.372 2.445 0 1 DEAF COc1ccc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2n1 586950863 OMVXSCPPHNFAMR-UHFFFAOYSA-N 318.358 2.005 0 1 DEAF CC(=O)N[C@@H](Cc1nc2ccnc(N)c2[nH]1)c1ccc(C)cc1 587216530 DRVVRUDVVIVYII-AWEZNQCLSA-N 309.373 2.268 0 1 DEAF C[C@H]1CCc2nn(CC(=O)NCCCN3CCCCC3)cc2C1 5148573 HXMLAJMYQIQMIU-HNNXBMFYSA-N 318.465 2.000 0 3 DEAF COc1c(/C=C/C(C)(C)O)c(=O)n(C)c2c(OC)cccc12 15261882 SXUIUFISUUTEMX-MDZDMXLPSA-N 303.358 2.340 0 1 DEAF O=C1C[C@@H](c2ccccc2)CN1c1cncc(N2CCNCC2)c1 169347293 OSXFJEGEXCJYKC-MRXNPFEDSA-N 322.412 2.012 0 1 DEAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)nn2)cc1 29130258 KDOAZBIBGAETEO-UHFFFAOYSA-N 316.368 2.379 0 1 DEAF N[C@@H](CO)[C@H](O)c1cccc(CCCCCc2ccccc2)n1 26499062 MQMUKZMLYQRLSJ-HKUYNNGSSA-N 314.429 2.390 0 1 DEAF COC(=O)CC1=C(CC(=O)OC)[C@@H]2[C@H]3C[C@@H]([C@@H]4CC=C[C@H]43)[C@@H]12 2356523501 UEOLBPJCWOTTER-QKIDPNPKSA-N 302.370 2.497 0 1 DEAF CC(=O)OCc1ccc([C@@](C)(O)CCC[C@@H](C)CO)c(O)c1 13377547 QIMUAEOFGNMNCW-PXAZEXFGSA-N 310.390 2.462 0 1 DEAF biogenic COc1ccc([C@H]2Oc3cc(O)cc(OC)c3C[C@H]2O)cc1 14727989 WKYDSIJBQQASGS-RHSMWYFYSA-N 302.326 2.447 0 1 DEAF biogenic O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)Cc1ccccc1 45356702 BKPPSOXVXIFHKG-MRXNPFEDSA-N 306.365 2.099 0 1 DEAF O=C1NN(c2ccc(C(F)(F)F)cn2)C(=O)[C@@H]2CCCC[C@H]12 618014285 LQIWSFPVZTZIKP-VHSXEESVSA-N 313.279 2.285 0 1 DEAF Oc1nc(S)nc2[nH]c(-c3csc4c3CCOC4)nc12 587031689 KZGJFVNUJHVWSC-UHFFFAOYSA-N 306.372 2.148 0 1 DEAF COC(=O)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594970 QFFBXUFLIRSWFM-DYVFJYSZSA-N 314.293 2.286 0 1 DEAF CCOC(=O)Cn1cc(-c2cc3c4c(cccc4n2)CC3)nn1 587211173 MVMDYQNKWDPYEQ-UHFFFAOYSA-N 308.341 2.155 0 1 DEAF CCCc1cccc(CC[C@](N)(C(=O)O)[C@H]2C[C@@H]2C(=O)O)c1 13777395 PHTBBUSEHYGWRT-GRDNDAEWSA-N 305.374 2.075 0 1 DEAF COc1cc2c(c3oc(=O)ccc13)[C@@H](OC)[C@@H](O)C(C)(C)O2 15263493 NACAFQOYZHTCHZ-HUUCEWRRSA-N 306.314 2.021 0 1 DEAF endogenous,in-man CCCCn1nnnc1[C@@]1(C)CCC(=O)N1Cc1ccco1 169304346 JIYPRLMZOYICTF-OAHLLOKOSA-N 303.366 2.104 0 3 DEAF CC(C)Oc1cc(C(=O)N2CCN(C)CC2)c2ccccc2n1 1857585639 BZCAGEOGNFOBNT-UHFFFAOYSA-N 313.401 2.410 0 1 DEAF CC(=O)O[C@@H]1CC(C)=CC[C@H](O)C(C)=C[C@@H]2OC(=O)[C@H](C)[C@H]21 2356391621 VVXSXOYENXUNDD-GAUGTXIDSA-N 308.374 2.143 0 1 DEAF CCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3 25784521 VCMZDCZDHKEKQF-UHFFFAOYSA-N 318.446 2.444 0 3 DEAF CCOC(=O)[C@H]1Cc2ccccc2N1C(=O)CC[C@@H](C)C(=O)O 28261867 HSWKRUJJVQSUAB-BXUZGUMPSA-N 319.357 2.008 0 1 DEAF Cc1cc(O)c2c(c1Cl)O[C@H]1C=C(O)C=C(C(=O)O)[C@H]1C2=O 2356846447 ONZFAILUHORVSN-VHSXEESVSA-N 322.700 2.380 0 1 DEAF CCSCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 72108471 ISJVPMGQERUSQR-UHFFFAOYSA-N 316.448 2.126 0 1 DEAF CC(C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](C1)N2 13375087 GIBVDAVQIQFCDX-JJXSEGSLSA-N 317.385 2.304 0 1 DEAF biogenic CCc1nc(C(=O)N(C)CC(=O)NCC2CCCCC2)cs1 82073782 QUWIHNCZRZDURO-UHFFFAOYSA-N 323.462 2.474 0 1 DEAF CN1[C@H]2CC[C@@H]1CN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2 87690223 ODCGJTLYLSASPT-GASCZTMLSA-N 322.474 2.451 0 1 DEAF O=C1NN(c2ccc(C(F)(F)F)cn2)C(=O)[C@H]2CCCC[C@@H]12 618014364 LQIWSFPVZTZIKP-ZJUUUORDSA-N 313.279 2.285 0 1 DEAF O=C1CSC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)N1 587043774 MROMUQWFSQLENE-SECBINFHSA-N 301.293 2.486 0 1 DEAF O=C1OCCN1c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587556501 AXPLEBIJWOSAKU-UHFFFAOYSA-N 324.296 2.060 0 1 DEAF N=c1[nH]cc2nc(C3(c4ccccc4)CCC(=O)CC3)nc-2[nH]1 586877851 SFPMGXIBZUVLCM-UHFFFAOYSA-N 307.357 2.146 0 1 DEAF Cc1[nH]nc2c1[C@@H](c1cccc(F)c1)c1c(O)nc(O)nc1O2 1772570277 MNUUHXNVRYPJAO-SNVBAGLBSA-N 314.276 2.344 0 1 DEAF CS(=O)(=O)Nc1ccc(F)c2c1CCC[C@H]2c1c[nH]cn1 13580216 VSARTHVTGRSGOA-JTQLQIEISA-N 309.366 2.389 0 1 DEAF COCCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21 13644858 BZGRDSWARQAHBO-UHFFFAOYSA-N 313.361 2.290 0 1 DEAF NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 13802475 QMRTVBHNNKWSNL-UHFFFAOYSA-N 324.432 2.104 0 1 DEAF COc1ccc(-n2[nH]c(C)c3nc(-c4cnn(C)c4)nc2-3)cc1 19791470 RGQVFKPWTYTNQC-UHFFFAOYSA-N 308.345 2.418 0 1 DEAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@H]1c1c(C)noc1C 169712577 SFQIXLABARHQFZ-TZMCWYRMSA-N 320.345 2.086 0 1 DEAF CC(=O)c1ccc2c(c1)[C@@H](N1CCCCC1=O)[C@H](O)C(C)(C)O2 26294975 KLUMRFDKRSYNGF-SJORKVTESA-N 317.385 2.475 0 1 DEAF CC[C@@H]1C=C(C(=O)N[C@H](C(=O)O)[C@H](C)CC)[C@@H]2CC[C@@H](O)[C@H]2C1 2356795650 MICLDTZEBPLQFX-NXNLJZTQSA-N 323.433 2.345 0 1 DEAF Cc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)COC2=O 73224786 LPLNUGMCUPRMQZ-UHFFFAOYSA-N 310.309 2.243 0 1 DEAF Cc1cccc(-c2noc(C3CN(C(=O)[C@@H]4CCOC4)C3)n2)c1 95576099 YMBLZUQMBYJKIA-CYBMUJFWSA-N 313.357 2.007 0 1 DEAF CC(=O)OCC1=C2CC/C(C)=C/CC(=O)[C@@H](C)C[C@H]2OC1=O 238764452 SPCAJSVWHVQVEN-UAQWABNPSA-N 306.358 2.497 0 1 DEAF COc1ccc(CN2C[C@H]3C(CC(=O)N4CCCC4)[C@@H]3C2)cc1 299842131 DNBJLMXKUJYVLX-ROUUACIJSA-N 314.429 2.386 0 1 DEAF CS(=O)(=O)c1ccc(C(=O)c2cc3cccnc3[nH]2)cc1 653786539 PTYNOUCERAWTQI-UHFFFAOYSA-N 300.339 2.197 0 1 DEAF CCCc1c(O)ccc2c1O[C@](C)(CS(C)(=O)=O)CC2=O 587485929 KWSJTBXFWNKSMM-HNNXBMFYSA-N 312.387 2.113 0 1 DEAF COC(=O)[C@H]1CSCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587415597 VKSWUDHARCUBGK-BDJLRTHQSA-N 321.398 2.207 0 1 DEAF CN(c1cncnc1)c1ccnc(C(=O)Nc2ccccn2)c1 167509301 OZAALONENRLXEY-UHFFFAOYSA-N 306.329 2.287 0 1 DEAF CN1C[C@H](CCN2CCCCC2)Oc2ncccc2C1=S 26279343 LMARXFGQYAYYQT-ZDUSSCGKSA-N 305.447 2.326 0 1 DEAF Cc1cccc(OC[C@@H](O)CNCCOc2ccccc2)c1 33967688 YRJCAAODCOVEOF-INIZCTEOSA-N 301.386 2.403 0 1 DEAF CC(=O)OC[C@@H]1CC[C@@H]2[C@H](C=C[C@@H]3CO[C@@](O)(C(C)=O)[C@@]32C)C1 14615943 ALEQYCIAROKCCP-WJQMWINMSA-N 322.401 2.082 0 1 DEAF biogenic N=C1NC(=O)C[C@@H](c2c[nH]c3ccc(Br)cc23)N1 45287829 DYVSHFVXKUPATQ-JTQLQIEISA-N 307.151 2.016 0 1 DEAF CCOC(=O)C(=O)Nc1nc(-c2ccc(O)cc2C)cs1 40640499 JQYHTIJPGOYXFD-UHFFFAOYSA-N 306.343 2.326 0 1 DEAF COc1ccc(C2=NNC(=O)C2(C)C)c2cc(C(F)F)nn12 84672425 IJXSFRKWJCEZLP-UHFFFAOYSA-N 308.288 2.141 0 1 DEAF O=C(N[C@H](CO)C1CCCCCC1)[C@H]1COc2ncsc21 223956839 RBTWDGAOSDKVFX-NWDGAFQWSA-N 310.419 2.067 0 1 DEAF CC(C)n1cc(C2=NCc3ccnc(O[C@@H]4CCOC4)c32)cn1 96176090 ZITYXAKKLBUGLQ-CQSZACIVSA-N 312.373 2.378 0 1 DEAF C[C@@H]1CN2C(=O)c3ccccc3[C@](O)(c3ccc(F)cc3)C2=N1 95552003 PXJHDNHOFJJDHI-ADLMAVQZSA-N 310.328 2.318 0 1 DEAF O=C1CC[C@H]2[C@@H](CCN2c2ccccn2)N1CC1CCOCC1 299843091 MEICKBHOAWZJAV-JKSUJKDBSA-N 315.417 2.078 0 1 DEAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(N)c(N)cc3[nH]1)C2 587247032 LVHWLVRGYLEWPF-SFHVURJKSA-N 323.400 2.079 0 1 DEAF O=C([C@@H]1Cc2ccccc2[C@]2(CCC[C@@H](O)C2)N1)C(F)(F)F 962729654 ITNUKOABJHTMBO-OSAQELSMSA-N 313.319 2.463 0 1 DEAF CCCn1c(N)c2cnn(-c3cccc(Cl)c3)c2nc1=O 13824454 JVMNHHOXJWLVCS-UHFFFAOYSA-N 303.753 2.228 0 1 DEAF CC(=O)[C@H]1C(=O)C(=O)N(c2nccs2)[C@H]1c1ccccc1 169688272 IVVPYQZRXDZDON-NEPJUHHUSA-N 300.339 2.005 0 1 DEAF Cn1[nH]c2cn([C@H]3CN4CCC3CC4)c(=O)c3cc(F)cc1c23 169724401 WTFBVGQGFZBITI-HNNXBMFYSA-N 314.364 2.227 0 1 DEAF C[C@]1(C(=O)NC[C@@H](O)c2ccccc2)CON=C1c1ccccc1 767840 FNNFMJURYHMAHU-APWZRJJASA-N 324.380 2.277 0 1 DEAF COC1=CC(=O)O[C@]12Oc1cc(OC)c(O)c(C)c1C[C@H]2C 2356322907 DEOOIOBYRUQOIQ-BCTVWOGZSA-N 306.314 2.064 0 1 DEAF CC1=C2C(=C3[C@H](O)CC[C@H](C)[C@]3(C)[C@@H]2OC(=O)C(C)C)OC1=O 2356759749 UHJXSDSJFWKWKI-SKEKUBRGSA-N 320.385 2.492 0 1 DEAF NC[C@H]1C[C@]1(C(=O)[C@H]1NCCc2ccccc21)c1ccccc1 36093291 QSCRGZVJRUUPPV-KPFFTGBYSA-N 306.409 2.359 0 1 DEAF CC1(C)C=C(Cn2cnc3c(C(N)=O)cccc32)C(C)(C)N1O 40895269 MGPTZADZDRQNMC-UHFFFAOYSA-N 314.389 2.324 0 1 DEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Br)cc(C)c2[nH]1 587235282 MVHJXBKLURAJGJ-RKDXNWHRSA-N 308.179 2.483 0 1 DEAF COC(=O)C(=O)c1c(-c2cn(C)nc2C)[nH]c2cccc(F)c12 587635397 HHLDOOWMPLBUNS-UHFFFAOYSA-N 315.304 2.372 0 1 DEAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(F)cnc2[nH]1 587231588 PHYOZBUXKQATST-VXGBXAGGSA-N 320.368 2.133 0 1 DEAF Nc1nc(O)c2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2n1 587020969 FBOZSWUTWSXIDB-UHFFFAOYSA-N 324.369 2.355 0 1 DEAF Oc1nc(O)c2ccc(Cc3nc(-c4ccccc4)no3)nc2n1 587555454 NWNGFMCETHXJHT-UHFFFAOYSA-N 321.296 2.077 0 1 DEAF CC(C)c1nn(C)c2c1[C@@H](c1ccc(-n3ccnn3)cc1)NCC2 962921655 PHBJAEFUBWECBN-GOSISDBHSA-N 322.416 2.359 0 1 DEAF c1ccc2sc(NC3=NC[C@]4(CN5CC[C@H]4C5)O3)nc2c1 1772576136 OZMMPPFQKQDOQW-ZUZCIYMTSA-N 300.387 2.169 0 1 DEAF COc1cc2cc3c(c(O)c2c(O)c1C)C(=O)C[C@@](C)(O)C3 13480543 YYVFJEFIHRGYRX-KRWDZBQOSA-N 302.326 2.448 0 1 DEAF biogenic COc1ccc2ccccc2c1-c1nc(S(C)(=O)=O)n[nH]1 1857751846 VBBCBXFGFCEXFD-UHFFFAOYSA-N 303.343 2.037 0 1 DEAF Nc1[nH]nc(NCCCCO)c1-c1nc2ccccc2s1 114399393 JHANSAPDVDXTOG-UHFFFAOYSA-N 303.391 2.453 0 1 DEAF COc1cccc(-c2cn([C@H]3CCNC3)c3ncnc(N)c23)c1 27985498 YZMSNPZCAJEYHF-LBPRGKRZSA-N 309.373 2.224 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45C(=O)[C@@H]3[C@H]1C[C@H]2[C@@H]4Nc1c(O)cccc15 2356518330 NEQCLFNJCWCRAH-YKLWNTJMSA-N 308.381 2.046 0 1 DEAF COc1cc2c(cc1OC)[C@@H]1[C@H](CC=C3CCN(C)[C@H]31)OC2=O 14583797 WXZAKVLYZHWSNF-IAOVAPTHSA-N 315.369 2.361 0 1 DEAF biogenic O=S(=O)(O)Oc1cc(O)cc(/C=C\c2ccc(O)cc2)c1 95620822 DULQFFCIVGYOFH-UPHRSURJSA-N 308.311 2.450 0 1 DEAF endogenous,in-man CN1C(=N)N/C(=C/c2c[nH]c3c(Br)cccc23)C1=O 96937900 SSDMBNZIVGRMCO-BJMVGYQFSA-N 319.162 2.268 0 1 DEAF COc1ccccc1-c1cc(C(=O)N(C)C)c2cnn(C)c2n1 299850274 WMMLVKHZFUZRDN-UHFFFAOYSA-N 310.357 2.346 0 1 DEAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(Br)c(F)cc2[nH]1 587234421 FXMZKDCAOLNLHP-RITPCOANSA-N 312.142 2.314 0 1 DEAF COC(=O)c1ccnc2nc(-c3cc(Cl)c(OC)cn3)[nH]c12 587065016 RLBUFDLJTBYJQP-UHFFFAOYSA-N 318.720 2.469 0 1 DEAF FC(F)(F)c1cc(C2CC2)n(Cc2nc3ncc[nH]c-3n2)n1 587119903 YFNPYWOXKMAFOO-UHFFFAOYSA-N 308.267 2.446 0 1 DEAF COc1c(F)ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)c1N 587133196 LTSHTLGMWHEPIX-UHFFFAOYSA-N 300.293 2.059 0 1 DEAF COc1cc2c3c(c1)O[C@]1(C[C@H](C(=O)O)C1(C)C)[C@@H](C2)C3=O 587452473 VCDUUMAIYMAFAM-WVQJBOLRSA-N 302.326 2.312 0 1 DEAF N[C@H](Cc1cscn1)c1nc2ccc(Br)nc2[nH]1 587028820 ZBFNOBLSENYEQJ-SSDOTTSWSA-N 324.207 2.419 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C(=O)N(C)C)[nH]1)O2 587396829 PTJRPKVXLLXUBT-OAHLLOKOSA-N 313.357 2.314 0 1 DEAF C[C@H](C(=O)n1ncc2ccc(Cl)cc2c1=O)n1cccn1 587652450 FFWAUHDTHUXCKG-SECBINFHSA-N 302.721 2.148 0 1 DEAF COc1ccccc1CC(=O)c1nc2c(C(N)=O)cccc2[nH]1 587931813 TWRQCHHCTNLVKE-UHFFFAOYSA-N 309.325 2.096 0 1 DEAF C[C@H](NCc1ccc(NCc2cccc(F)c2)cc1)C(N)=O 13905857 HODIPNPBBMWJEC-LBPRGKRZSA-N 301.365 2.401 0 1 DEAF CCSCCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@H]1C 169712617 KVVMWZXEMDXAJY-BXKDBHETSA-N 313.419 2.457 0 1 DEAF Cc1c(CO)c(CO)c2c3ccccc3c(N3CCCC3)nn12 1857567474 YTWLVYMXAWDSRL-UHFFFAOYSA-N 311.385 2.381 0 1 DEAF CC(C)OCCCNC(=O)[C@H]1CCC(=O)N1C1CCCCC1 6942365 GIAMJNQNVLUSII-OAHLLOKOSA-N 310.438 2.241 0 1 DEAF COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@@H]2O)c1 7998517 DCZXSNAFUJXMBY-IRXDYDNUSA-N 300.310 2.381 0 1 DEAF CCC(=O)[C@@H](C(=O)OC)[C@H](CCc1ccccc1)NC(=O)OC 8860573 ZGJOXRRAVYKUJV-ZFWWWQNUSA-N 321.373 2.112 0 1 DEAF Nc1nc(=O)[nH]c2c1[C@@H](c1ccccc1)c1ccc(O)cc1O2 103290768 PLTXJOIFBNXSAV-ZDUSSCGKSA-N 307.309 2.344 0 1 DEAF CC(C)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)ncnc21 64503754 TVPWCFIAQIHELW-UHFFFAOYSA-N 320.356 2.498 0 1 DEAF COc1ccc2[nH]c3c(c2c1)C[C@@H](C(F)(F)F)N[C@H]3C(=O)O 28948188 HLJKZFNSLBKVMZ-CMPLNLGQSA-N 314.263 2.379 0 1 DEAF N[C@H](Cc1ccccc1)P(=O)(O)[C@@H](N)Cc1ccccc1 28702287 QFVQEDDLBXZXSV-IYBDPMFKSA-N 304.330 2.312 0 1 DEAF CC=C(C)[C@H](O)[C@H](C)C=C[C@@H](O)[C@@H](C)c1cc(O)cc(=O)o1 2356540629 FDSYJSBLPXPUKP-LGIULTMTSA-N 308.374 2.329 0 1 DEAF CNC(=O)c1nc(-c2ccccc2OC)c2cccnc2c1O 1911577931 KEXVBARCTIPYBQ-UHFFFAOYSA-N 309.325 2.371 0 1 DEAF O=S(=O)(c1ccc(F)cc1)c1ccc2c(c1)CCNCC2 40429901 JZGBLZRMUKFLDN-UHFFFAOYSA-N 305.374 2.347 0 1 DEAF Cc1ccc(CNc2nc(N3CCN(C)CC3)ncc2C)cc1 82202118 QLCUSRJKCDRLIN-UHFFFAOYSA-N 311.433 2.457 0 1 DEAF Cn1cc(C(=O)C(=O)Nc2cccc(CO)c2)c2ccccc21 45245285 ZJJKSYOLRZOXTC-UHFFFAOYSA-N 308.337 2.492 0 1 DEAF CCOCCn1c(N2CC[C@H](N(C)C)C2)nc2ccccc21 49054169 VILNAIPEYFWQQH-AWEZNQCLSA-N 302.422 2.213 0 1 DEAF 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CC[C@@]1(c2c[nH]ccc2=N)NC[C@H]2CC(=O)N(C)c3cccc1c32 963037273 XVYJJASJHSEPRZ-CWTRNNRKSA-N 322.412 2.201 0 1 DEAF CCSCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O 13446989 CSEGXLBBROOSDG-UHFFFAOYSA-N 311.427 2.232 0 1 DEAF Cc1cccc(-c2nncn2-c2ccc3c(c2)n(C)c(=O)n3C)c1 14958569 VVMJENURPVWBKA-UHFFFAOYSA-N 319.368 2.433 0 1 DEAF O=C(NCc1cccs1)c1cc2c(s1)CS(=O)(=O)C2 4101805 YCKKYXCBHXQEON-UHFFFAOYSA-N 313.425 2.168 0 3 DEAF O=C(O[C@@H]1CN2CCC1CC2)[C@H](CO)c1ccc(Cl)cc1 29412324 CYYBFCLLGHKJRN-HUUCEWRRSA-N 309.793 2.053 0 1 DEAF CCCC(=O)N1CC[C@@]1(C)C(=O)Nc1ccc(OC)c(OC)c1 61905000 CKMHNQOIBJGJQF-KRWDZBQOSA-N 320.389 2.433 0 3 DEAF COc1cncc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c12 586924083 GPRKMDYWQLWCOM-FPLPWBNLSA-N 315.354 2.411 0 1 DEAF Oc1nc(O)c2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2n1 587078771 BCGOOAWQRJJYRO-UHFFFAOYSA-N 315.720 2.421 0 1 DEAF O=C(NCC1CC1)[C@@]1(C(F)(F)F)C[C@@H](CCCO)CCCO1 13829173 MWTAYIKQBXVCSN-SMDDNHRTSA-N 323.355 2.403 0 3 DEAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)N(N)C2=O 6482697 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QNANFQYJCSSOJT-UHFFFAOYSA-N 307.313 2.212 0 1 DEAF Nc1cc(-c2nc3nc(Br)c[nH]c-3n2)ccc1F 587139368 HTVFTROCIFCJKE-UHFFFAOYSA-N 308.114 2.455 0 1 DEAF O=C1c2ccccc2-c2cc([C@@H](O)CO)nc3ccc(O)c1c23 586992795 XEECVSCKDNBDJH-HNNXBMFYSA-N 307.305 2.178 0 1 DEAF CC(C)(C)[C@]1(CO)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963238669 VUVHVRGEZXUTBM-MAUKXSAKSA-N 314.385 2.067 0 1 DEAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(C)c2ccc(F)cc21 206032611 OWFMEXHRCLMVCP-AWEZNQCLSA-N 302.305 2.370 0 3 DEAF CCOCCC(=O)[C@]1(C)[C@@H]2C(=C[C@H](C)C[C@@H]2O)C=C[C@]1(C)O 2356800254 PWHWKCZDBLCZDK-FSXCVOIBSA-N 308.418 2.253 0 1 DEAF O=C(CCCC(=O)NC1C2CC3CC(C2)CC1C3)NC1CC1 43015883 ZNGMSCZQJRTVLR-UHFFFAOYSA-N 304.434 2.376 0 1 DEAF Oc1nc(O)c2ccc(-c3ccc(-n4cccn4)c(F)c3)nc2n1 587368139 IUWPKZVOKXRXCG-UHFFFAOYSA-N 323.287 2.428 0 1 DEAF COc1cc2c3c(c1)O[C@@H](C1(OC)CCOCC1)[C@@H](C2)C3=O 587454343 SSMFYOKNWWZVEI-BLLLJJGKSA-N 304.342 2.007 0 1 DEAF COC(=O)c1cc2nc(Cc3sc(C)nc3C)[nH]c2cn1 587011092 GNHDSSLFJWYWAP-UHFFFAOYSA-N 302.359 2.409 0 1 DEAF O=C(Nc1cncc(Br)c1Cl)N1CC[C@H](O)C1 96009331 AJCVZDGXGGEYBC-LURJTMIESA-N 320.574 2.096 0 1 DEAF CC[C@@H]1O[C@@]2(C)C[C@H](S(=O)(=O)c3ccccc3O)C[C@@H]1O2 5722198 XLGHHQXPPCKHOR-GVUJHPQVSA-N 312.387 2.239 0 1 DEAF CC[C@@]1(CCC(=O)NC2Cc3ccccc3C2)CCC(=O)N1 14988900 FIVYGGQWZHVUJZ-GOSISDBHSA-N 300.402 2.109 0 1 DEAF CCCc1cc(CNC(C)=O)ccc1OC[C@@H](O)CNC(C)C 169335400 QBKWOWNBIOUEFP-KRWDZBQOSA-N 322.449 2.013 0 1 DEAF CC[C@H](C)NC(=O)[C@]1(C)CCC(=O)N1Cc1ccccc1OC 427067 ZAJBSUSKHYTSOD-UGSOOPFHSA-N 318.417 2.491 0 3 DEAF NC(=O)c1ccc2[nH]c3nc(N)nc(-c4ccccc4)c3c2c1 3961831 RFNVQCANYGFSHV-UHFFFAOYSA-N 303.325 2.459 0 1 DEAF N=C(N)c1ccc(-c2cnc(-c3ccc(C(=N)N)cc3)cn2)cc1 29129573 XILNFJTVRKFUOU-UHFFFAOYSA-N 316.368 2.379 0 1 DEAF CN1CC[C@H]2[C@H](C[C@@H](CN3CCCC3)N2c2nccs2)C1 107203163 SMOMDICIHTXCCV-ILXRZTDVSA-N 306.479 2.138 0 1 DEAF CC(C)(C)OC(=O)C[C@]1(C)C(=O)O[C@H](C(C)(C)C)C[C@@H]1O 2356696631 IQHWWKXONMLOTA-MMPTUQATSA-N 300.395 2.447 0 1 DEAF Cc1cc(=O)c2c(o1)C1=C3C=CN(C)C=C3C(=O)O[C]1C=C2O 2356826707 GFBAMYQRGOAUNL-UHFFFAOYSA-N 310.285 2.046 0 1 DEAF Cc1ccc(C(=O)N2CCO[C@H](C3=CCCN(C)C3)C2)cc1 49089549 QEEAFOYNFWSWBQ-KRWDZBQOSA-N 300.402 2.098 0 1 DEAF COC(=O)[C@]12C[C@@H]3CCN(C(=O)N[C@H]1c1ccccc1)[C@]32C 253861648 CUVSYXJKBOWUQO-CLROSIBMSA-N 300.358 2.095 0 1 DEAF Cc1cc(Br)c2[nH]c(C[C@H](O)CC(=O)O)nc2c1 586887072 DKJMTHYEVFANSF-ZETCQYMHSA-N 313.151 2.012 0 1 DEAF C[C@H](CCc1nc2ccc(S(C)(=O)=O)cc2[nH]1)CC(=O)O 587963155 OYKHITASVAZWTC-SECBINFHSA-N 310.375 2.010 0 1 DEAF NC(=O)c1ccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2c1 587245391 XFNXFVCOKKADBN-CMDGGOBGSA-N 306.325 2.314 0 1 DEAF Oc1nc(O)c2ccc(CCc3n[nH]c4ccccc34)nc2n1 587554196 FVCYWRJPZVKPGV-UHFFFAOYSA-N 307.313 2.098 0 1 DEAF CCN(CC)C(=O)COc1cc(=O)n(CC)c2ccccc12 5067204 QYQRLIKJDPTBIN-UHFFFAOYSA-N 302.374 2.269 0 1 DEAF CCNC(=O)Nc1ccc2ncc(Nc3cccnc3)nc2n1 165758849 OYSDFAWPEZXUOW-UHFFFAOYSA-N 309.333 2.305 0 1 DEAF Fc1ccc(N2CCN=C2c2ccc(C3=NCCN3)cc2)cc1 1857618236 YOMUQESHEVPQPX-UHFFFAOYSA-N 308.360 2.442 0 1 DEAF CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)N1CCOCC1 5415163 HYFJLKPBBCBDAC-GJZGRUSLSA-N 324.465 2.156 0 1 DEAF biogenic CC(=O)N1CCN2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2C1 35075248 RAWQYEZSGCIBLD-FDQGKXFDSA-N 302.418 2.222 0 1 DEAF O=C(OCc1cn(Cc2ccccc2F)nn1)c1cccnc1 1911574684 QDBIIEZZUZNQHJ-UHFFFAOYSA-N 312.304 2.218 0 1 DEAF C[C@H](O)c1c(F)cncc1-c1cnc2c(c1)CCCN2C(N)=O 221451331 VOKWCVZNZAXEQB-VIFPVBQESA-N 316.336 2.167 0 1 DEAF CS(=O)(=O)c1ccc2nc([C@H](N)c3ccsc3)[nH]c2c1 587028691 ZDQFYGKFEOXYMG-GFCCVEGCSA-N 307.400 2.076 0 1 DEAF COC(=O)c1ccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2n1 587088781 RKCORKQABHWELZ-QMMMGPOBSA-N 322.315 2.494 0 1 DEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2nc(Br)c[nH]c-2n1 587963788 SZCXLDAGXGMINJ-RNFRBKRXSA-N 309.167 2.225 0 1 DEAF CC[C@@H](C)OC(=O)C[C@]1(C)NCCc2c(C(=O)O)cccc21 963121675 KSYHNVDKZNYVID-DIFFPNOSSA-N 305.374 2.478 0 1 DEAF O=C(O)CC[C@@H](C[P@@](=O)(O)CCc1ccccc1)C(=O)O 13470249 KICIAQRAOHOELP-LBPRGKRZSA-N 314.274 2.065 0 1 DEAF O=C(NCCC1=CCCCC1)c1c(O)n2ccsc2nc1=O 16690001 DVHIWIUHQUFMOH-UHFFFAOYSA-N 319.386 2.082 0 3 DEAF CC(C)Oc1cccc(-n2nnc3c(=O)[nH]c(C(C)C)nc32)c1 169346582 IKQITPLKBKZYBH-UHFFFAOYSA-N 313.361 2.414 0 1 DEAF C[C@@H]1C[C@@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@H]23)OC1=O 1857652592 ZZJDHIZRVHSRHS-RDVNYEOBSA-N 300.310 2.266 0 1 DEAF O=C(O)c1ccc([C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)cc1 3823180 ZURYARJBOBVMJF-XQLPTFJDSA-N 303.358 2.331 0 1 DEAF C[C@H]1C(=O)NCC/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C 100086372 IHKRERSRACEXBZ-WEHDMVHDSA-N 316.401 2.381 0 1 DEAF O=C1C=C(C(F)(F)F)[C@H]2C=CC(NCC(F)(F)F)=C[C@@H]2N1 101409740 RSTJLZOYVQDEQQ-APPZFPTMSA-N 312.213 2.195 0 1 DEAF O=C(C1CC1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccncc2)cc1 100101656 JYHBKHOQUBETOC-BWTSREIZSA-N 319.408 2.425 0 1 DEAF COc1ccc(-c2noc(C(=O)O)c2[C@H](C)NC(C)=O)cc1 2356301541 BDFKMDJSUTXRBN-QMMMGPOBSA-N 304.302 2.246 0 1 DEAF COc1nc(C[C@](C)(O)c2ccc(F)cc2)c(C)c(OC)n1 28655584 PGWGFBUYQLTEKA-INIZCTEOSA-N 306.337 2.392 0 1 DEAF O=C(CCCCCc1ccccc1)CC(=O)N[C@H]1CCOC1=O 40764042 DETCTWAIBGGRRS-INIZCTEOSA-N 317.385 2.180 0 1 DEAF CCC(=O)N(CCCN)C1CCN(CCc2ccccc2)CC1 66111882 UXMDOEYHHJBBGD-UHFFFAOYSA-N 317.477 2.281 0 1 DEAF C[C@H]1Sc2cc(=O)c3cc(F)c(N4CCNCC4)cc3n21 72178835 FUNGBOLAQYFHTK-SECBINFHSA-N 305.378 2.174 0 1 DEAF CC1CCN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)CC1 34004577 CZMGKENFFXNUOU-UHFFFAOYSA-N 309.373 2.446 0 1 DEAF COc1c2ccoc2c(C(C)(C)[C@@H](O)CO)c2oc(=O)ccc12 13485102 PEIKVIYNHNSILV-NSHDSACASA-N 318.325 2.179 0 1 DEAF biogenic CN1C[C@H](O)C[C@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1 15675032 PYBNPFWUBOBPEP-MNOVXSKESA-N 313.279 2.493 0 1 DEAF biogenic CCC(/C=C/C(=O)NCC(=O)OC)=C\c1ccc2c(c1)OCO2 40391011 LLVRGAWNCFGCTJ-ZOCAGLHBSA-N 317.341 2.054 0 1 DEAF Nc1ncc(-c2cc([C@@H]3CCOC3)n([C@@H]3CCOC3)n2)cc1F 146515636 BHBNKIKETDXONB-ZYHUDNBSSA-N 318.352 2.132 0 1 DEAF O=C(CCc1ccccc1)c1nc2cc(-n3cnnn3)ccc2[nH]1 587954438 VFAGOFFESCUHNR-UHFFFAOYSA-N 318.340 2.354 0 1 DEAF CN(C)c1ncccc1-c1nc2cc3c(cc2[nH]1)NC(=O)CO3 587195846 KYFILXOOPCXTFP-UHFFFAOYSA-N 309.329 2.022 0 1 DEAF COC(=O)c1cc2[nH]c(C3CC4(COC4)C3)nc2cc1OC 586917328 SJHWBFBCROZVHK-UHFFFAOYSA-N 302.330 2.252 0 1 DEAF Cc1c(Br)ccc2nc(-c3cnc(N)nc3O)[nH]c12 587254254 XWNQSKMBUULHFW-UHFFFAOYSA-N 320.150 2.379 0 1 DEAF C[C@@](O)(C(=O)Nc1cccc(C(=O)O)c1Cl)C(F)(F)F 13808682 IRKUWIKLNPOAFE-SNVBAGLBSA-N 311.643 2.290 0 1 DEAF O=C(OCc1cn(Cc2ccc(F)cc2)nn1)N1CCCC1 203463215 JTNULVHXNMTUJC-UHFFFAOYSA-N 304.325 2.198 0 3 DEAF CC(C)[C@H]1CC[C@@H](n2c(O)nc3ncc(N)cc3c2=O)CC1 1857555768 USAUNTAYDSBZJA-KLPPZKSPSA-N 302.378 2.467 0 1 DEAF O=C(Nc1ccccc1)[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)O 2356407556 DZLHLIVRJZZSAU-UKRRQHHQSA-N 310.309 2.129 0 1 DEAF O[C@@H]1CC[C@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]2C1)OCO5 28765814 UEZSUAXJWCMWEK-AYDFFVQHSA-N 301.386 2.495 0 1 DEAF N=C(N)c1ccc(NC(=O)c2[nH]nc(-c3ccccc3)c2O)cc1 40564697 ZEMJVSVGGIHLIF-UHFFFAOYSA-N 321.340 2.319 0 1 DEAF O=C(OCc1cn(Cc2ccc(F)cc2)nn1)c1cccnc1 1911586748 IIZUMDIPZBLEAB-UHFFFAOYSA-N 312.304 2.218 0 1 DEAF CNCc1ccc(-n2cc3cc(F)cc(C(N)=O)c3n2)cc1F 45385023 GYTKIXKPHUQSQP-UHFFFAOYSA-N 316.311 2.122 0 1 DEAF N=C(N)c1ccnc(-c2cccc(-c3cc(C(=N)N)ccn3)c2)c1 96908135 CEXSDGCCPHVHOY-UHFFFAOYSA-N 316.368 2.379 0 1 DEAF Nc1ncc(Cl)nc1-c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587086768 LQEJRVCLJKDSHH-UHFFFAOYSA-N 314.736 2.140 0 1 DEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn[nH]2)N1 587799883 ZPLUKKITTWAWDC-INWYIAFRSA-N 311.158 2.330 0 1 DEAF O=C(c1ccc(Cl)cc1)c1ccc2c(O)nc(O)nc2n1 587368594 MYNZAFRZFFKJPI-UHFFFAOYSA-N 301.689 2.320 0 1 DEAF CC[C@@]1(C[C@@H]2CCCO2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963506899 GEYJBBVFWWWFJS-DEYYWGMASA-N 319.401 2.474 0 1 DEAF COc1ccccc1[C@]12OC(=O)[C@@]1(C)Oc1ccccc1C2=O 5882591 DIFFJHLTSPURHJ-QZTJIDSGSA-N 310.305 2.481 0 1 DEAF COc1ccc2c(c1)[C@@H](n1ccccc1=O)[C@H](O)C(C)(C)C2=O 13832147 UNIJEJZPXUHIFZ-WBVHZDCISA-N 313.353 2.030 0 1 DEAF Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12 205294816 PTHVKCSYXICMAR-UHFFFAOYSA-N 318.340 2.163 0 1 DEAF in-vitro N#CN1CC[C@H](CC(=O)N2CC(c3ccc(F)c(F)c3)C2)C1 1857544981 XLKWTKAHXKPHGV-LLVKDONJSA-N 305.328 2.084 0 1 DEAF O=C(OC1CCNCC1)C(O)(c1ccccc1)c1ccccc1 1485855 CNWMSZBRGJWEKC-UHFFFAOYSA-N 311.381 2.218 0 1 DEAF CCc1c(C(=O)c2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O 6425230 VIRIOIXYBWKNHO-UHFFFAOYSA-N 324.380 2.296 0 1 DEAF c1c2c(cc3c1OCO3)C[C@H]1c3ccc4c(c3CN[C@H]1C2)OCO4 2356402624 MJUAQZLHVCULML-ZFWWWQNUSA-N 323.348 2.498 0 1 DEAF COC(=O)C1=CC(O)=C[C@H]2Oc3cc(C)cc(OC)c3C(=O)[C@H]12 2356798038 OUKNQLCVSXBMES-ZIAGYGMSSA-N 316.309 2.118 0 1 DEAF O=C(CCC(=O)c1ccc(O)cc1O)c1ccc(O)cc1O 13377840 MAACIAXDWACWDX-UHFFFAOYSA-N 302.282 2.355 0 1 DEAF biogenic O=C([C@@H]1CCc2c(Cl)cc(Cl)c(=O)n21)N1CCCC1 40933001 UMOUWIMNGHMUEL-NSHDSACASA-N 301.173 2.265 0 1 DEAF CC[C@@H](C)c1nc2nc(N3C[C@@H](C)O[C@H](C)C3)ccc2[nH]c1=O 82231546 AQXCRYVNVYJQQC-IJLUTSLNSA-N 316.405 2.445 0 1 DEAF Cc1cc2c(-c3cn[nH]c3)cnc(NC3CCNCC3)c2nc1O 473136249 ZUCZIJHLVBFVIE-UHFFFAOYSA-N 324.388 2.198 0 1 DEAF COc1cc2c3c(c1)O[C@@]1([C@H]4C=C[C@H]1C[C@@H]4C(=O)O)[C@@H](C2)C3=O 587453717 ZPXBSBLBDPYKHQ-VVGUOZSOSA-N 312.321 2.088 0 1 DEAF O=C(O)c1cccc2nc(CSc3cccc[n+]3[O-])[nH]c12 586970100 VOWDBWHIXMGINO-UHFFFAOYSA-N 301.327 2.187 0 1 DEAF COCCC(=O)c1c(CO)oc2cc(Br)cnc12 587272849 CMLNKBAWNOAYPR-UHFFFAOYSA-N 314.135 2.302 0 1 DEAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cncc(C)c2[nH]1 587231776 QJEUQRABDVQPDX-QWHCGFSZSA-N 316.405 2.303 0 1 DEAF Nc1nc(Cl)c2[nH]c(C(=O)CCc3ccccc3)nc2n1 587953656 OXSRLPJMYWNALA-UHFFFAOYSA-N 301.737 2.404 0 1 DEAF CC(=O)[C@H](O)[C@@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2C1=O 957820225 LUDYORCWMGSXBC-ULQDDVLXSA-N 324.332 2.138 0 1 DEAF Cc1cc([C@@H]2NCCc3nc4ccccn4c32)cc(C=O)c1O 962992114 XNNFKWAKAUDUIE-INIZCTEOSA-N 307.353 2.396 0 1 DEAF 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)N2Cc1ccc(F)c(F)c1 169296082 YDLWLZDVUCXHBW-XJIMKCNTSA-N 301.336 2.225 0 1 DEAF O=C1N[C@@H](c2cc(Cl)c(Cl)cc2Cl)C(=O)N1CO 169316581 IPISSBCJIPICOF-QMMMGPOBSA-N 309.536 2.190 0 1 DEAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCC3)C(=O)O1 3963124 NHYPRKJYWPQIEZ-INIZCTEOSA-N 302.374 2.417 0 1 DEAF COc1ccc2c(c1)nc1n2[C@H](CNCc2cccnc2)COC1 2356299317 FZCVURZPXAHBGW-CQSZACIVSA-N 324.384 2.301 0 1 DEAF O=C1OC[C@H]([C@@H](O)c2cccc(O)c2)[C@@H]1Cc1cccc(O)c1 2356705718 BCHSVZWEGPUPII-ULQDDVLXSA-N 314.337 2.163 0 1 DEAF CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)OC(C)(C)C 6762347 JQBQFKBTBZDNRL-QWHCGFSZSA-N 300.443 2.232 0 1 DEAF biogenic COc1ccc(C[C@@](O)(c2ccccc2)[C@@H]2CNCCO2)cc1 40563807 SUXMSNIBAHOLFO-RBUKOAKNSA-N 313.397 2.114 0 1 DEAF COc1ccccc1-c1nc2ccc(N3CCN(C)CC3)nc2[nH]1 95581968 OZKMWJBXYJPDNY-UHFFFAOYSA-N 323.400 2.385 0 1 DEAF O[C@@H]1C[C@@H](c2nc3c(S)nc(S)nc3[nH]2)c2ccccc21 586904268 SHHCGOCIJXXQGY-RKDXNWHRSA-N 316.411 2.499 0 1 DEAF Oc1nc(O)c2cc3c(nc2n1)-c1ccc(Cl)nc1CC3 587369050 SCNDQMOLWLKUHI-UHFFFAOYSA-N 300.705 2.250 0 1 DEAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3c(O)nc(S)nc3[nH]2)cc1 586890097 NHWKREJWRTXOJF-LDYMZIIASA-N 316.386 2.493 0 1 DEAF COc1ccc([C@H]2C(=O)Oc3cc(O)ccc3C2=O)cc1OC 957820228 NCOWWDKTXKYHRM-OAHLLOKOSA-N 314.293 2.295 0 1 DEAF CCCCCCOc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1 5973060 SUXOEXDKWQPOGO-QWHCGFSZSA-N 320.393 2.455 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@@H](C)[C@@H]4[C@@H](C2)N(C)CC[C@]341 169309964 XENDXLLQEKTAFL-ULQVTJLJSA-N 313.397 2.179 0 1 DEAF COc1cccc(Cn2cc(COC(=O)NCC(C)C)nn2)c1 203462168 SLQJHRPPYIRWTC-UHFFFAOYSA-N 318.377 2.217 0 3 DEAF COc1ccc2cc(-c3n[nH]c(S(C)(=O)=O)n3)ccc2c1 1857752838 LOKFQXFZCZCYEK-UHFFFAOYSA-N 303.343 2.037 0 1 DEAF Cc1ccc(-c2cc(Cl)cc(C(=O)Nc3nnn[nH]3)n2)cc1 29318592 UCIAWGQHSIKPGX-UHFFFAOYSA-N 314.736 2.476 0 1 DEAF CC(C)NC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21 4676904 YWHFGOSESSVFCA-UHFFFAOYSA-N 304.390 2.234 0 1 DEAF CC(=O)N[C@H](COC1CCCCC1)C(=O)NCc1ccccc1 58541234 PQXDFBRMVFDADW-QGZVFWFLSA-N 318.417 2.157 0 1 DEAF Cc1ccc([C@@H](CN)Nc2ncnc3c(C(N)=O)cccc23)cc1 114346125 QVHGKNYBLQTWEC-OAHLLOKOSA-N 321.384 2.149 0 1 DEAF Nc1nc2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12 28862573 LEOMMCGIZNQEEE-UHFFFAOYSA-N 311.732 2.245 0 1 DEAF Cc1cccc2c1nc1n2[C@H](CNC2CCN(C)CC2)COC1 2356416982 MMSAGORQFYNODB-OAHLLOKOSA-N 314.433 2.100 0 1 DEAF CCNC(=O)[C@]1(C)CCN1Cc1cc(-c2ccccc2)n(C)n1 61907138 PTBRJVQKONVRCE-SFHVURJKSA-N 312.417 2.188 0 3 DEAF COc1cc2c(-c3cccc(N)c3)nn(C)c(=O)c2cc1OC 29546783 LIGYVHGCEUXCAB-UHFFFAOYSA-N 311.341 2.200 0 1 DEAF O=C(O)C[C@H](NC(=O)c1cc(O)ccn1)c1ccccc1Cl 261074629 AQYZRCLKOHITBP-LBPRGKRZSA-N 320.732 2.386 0 1 DEAF CCS(=O)(=O)c1ccc2nc(C[C@@H](C)CC(=O)OC)[nH]c2c1 587785377 NVSIRTULEBMZGE-SNVBAGLBSA-N 324.402 2.098 0 1 DEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCNC2 587595121 MYYLSFDXFTXOGT-QAPCUYQASA-N 311.337 2.476 0 1 DEAF CCOCCOCc1nc2c(F)cnc(Br)c2[nH]1 587778107 HKJRAPRHPJWJSB-UHFFFAOYSA-N 318.146 2.413 0 1 DEAF O=C(Nc1csc(Cc2ccccc2)n1)NN1CCOCC1 13553610 JULLXEHBRRBNPA-UHFFFAOYSA-N 318.402 2.103 0 1 DEAF CCc1cc(Nc2cc(=O)n(CCCOC)c(=O)[nH]2)ccc1C 13674949 QGAHPLAIWRVDDY-UHFFFAOYSA-N 317.389 2.188 0 1 DEAF Cc1cc(OCC2COC2)cc(C(=O)Nc2ccc(F)cn2)n1 1857564052 RHBILYSFSMYTJB-UHFFFAOYSA-N 317.320 2.202 0 1 DEAF c1ccc(-c2cnc3n2C[C@@H](CNC2CCOCC2)OC3)cc1 2356739335 RYIXAAUGDHJGBW-MRXNPFEDSA-N 313.401 2.218 0 1 DEAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@H]2c1cccc(Cl)c1 71332515 FANTUJFFRGACFC-XJKSGUPXSA-N 322.744 2.444 0 1 DEAF Cc1ccc(CN2[C@H]3CCCC[C@@H]3OCCS2(=O)=O)cc1 36383026 PAXLQXYGZGCWIU-HOTGVXAUSA-N 309.431 2.468 0 1 DEAF Cc1ccc(-c2nc(C(=O)N[C@H]3CCCCNC3=O)co2)cc1 82074736 PYVOOHMYEMQGLM-ZDUSSCGKSA-N 313.357 2.049 0 1 DEAF Nc1nc(N)c2cc(NCc3ccc4c(c3)OCCO4)ccc2n1 299860362 JENCNZFUOJCGIZ-UHFFFAOYSA-N 323.356 2.178 0 1 DEAF CCOC(=O)[C@]1(C)[C@@H](C)NC(=O)N(C)[C@@H]1c1ccc(OC)cc1 473153539 BQBAVAODFJJFBQ-JDSLSITLSA-N 320.389 2.349 0 1 DEAF CN(C)S(=O)(=O)CCc1nc2cc(Cl)c(Cl)cc2[nH]1 586929854 BNLMUPJTIFSQCM-UHFFFAOYSA-N 322.217 2.304 0 1 DEAF CCCc1c(O)ccc2c1O[C@@H](CCC(=O)C(=O)O)CC2=O 587488945 LIWMAJQQYPKCAX-VIFPVBQESA-N 306.314 2.112 0 1 DEAF Cn1ncc(Cl)c1C(=O)n1ncc2ccc(Cl)cc2c1=O 587652106 WJCPNPRENUVFMP-UHFFFAOYSA-N 323.139 2.125 0 1 DEAF Cc1nc2[nH]c(Cc3ccc(N)nc3)nc2cc1Br 587253380 KBAMVSFWSNFHJG-UHFFFAOYSA-N 318.178 2.597 0 1 DEAF O=c1[nH]c2ccc3c(c2[nH]1)O[C@H](CNCc1ccccc1)CC3 13586900 NJDDOYGAHXQMEQ-AWEZNQCLSA-N 309.369 2.340 0 1 DEAF CS(=O)(=O)N1CCC2(CCN(c3ccccc3)CC2)CC1 4238154 HNTYYJLGPPMSHC-UHFFFAOYSA-N 308.447 2.329 0 1 DEAF COc1ccc(Nc2nc(N)c(C=O)c(OC(C)C)n2)cc1 103191902 OGUGOHRWQWHRDS-UHFFFAOYSA-N 302.334 2.411 0 1 DEAF CN1CC(=O)[C@@H]2CC[C@H](OC(=O)c3c[nH]c4ccccc34)[C@@H]1C2 100793183 ZTILZHPHHLGRGH-PJQXDXOGSA-N 312.369 2.377 0 1 DEAF NC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccccc1 26484193 YYLBVMSAZMUQPP-QZTJIDSGSA-N 310.397 2.445 0 1 DEAF COc1cccc(CN2CC(=O)N(C)c3ccccc3C2=O)c1 28818464 RFXFPJHCKFRCTM-UHFFFAOYSA-N 310.353 2.314 0 1 DEAF Fc1ccc2c(c1)nc1n2[C@H](CNCc2ccccn2)COC1 2356745225 MSWOXLVUOGGVQH-CQSZACIVSA-N 312.348 2.432 0 1 DEAF OCCNCCn1c2ccccc2c2nc3ccccc3nc21 31848225 ZHCJLYQOTDQYLB-UHFFFAOYSA-N 306.369 2.320 0 1 DEAF C[C@@H](C(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1 45497310 AFTLSANLJDCKNX-GFCCVEGCSA-N 305.426 2.199 0 1 DEAF NC(=O)c1nnc2c3ccccc3c(Oc3ccc(F)cc3)nn12 653725386 OVPOLVYTFODCOJ-UHFFFAOYSA-N 323.287 2.308 0 1 DEAF Cc1ccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2c1 587141476 QWDNSEKZCPDSPB-UHFFFAOYSA-N 305.334 2.325 0 1 DEAF CCOC(=O)c1s/c(=N/C(=O)c2ccccc2)n(C)c1C 13136716 AETXUPHTVOYZKS-FOCLMDBBSA-N 304.371 2.313 0 1 DEAF COc1ccc([C@@H]2Oc3cc(O)c(C)c(O)c3C(=O)[C@@H]2O)cc1 14761137 MWJATNQBNFAVIZ-IRXDYDNUSA-N 316.309 2.092 0 1 DEAF biogenic CN1C(=O)[C@@](CCC2CCCCC2)(C[C@@H]2CCCNC2)N=C1N 201962424 SBFPKNQJSOXSGJ-MAUKXSAKSA-N 320.481 2.262 0 1 DEAF O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccncc1 17168439 SGPWAVOFDZPDOO-UHFFFAOYSA-N 319.364 2.281 0 1 DEAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@H](C)CN 114100790 GRCPJIRMBSANEZ-CQSZACIVSA-N 320.433 2.427 0 1 DEAF CC(=O)c1ccc2c(c1)[C@H](N1CCCC1=O)[C@H](O)C(C)(C)O2 26292402 CWNDIXOXRUSATL-HOTGVXAUSA-N 303.358 2.085 0 1 DEAF C[C@@H](O)c1onc(-c2cccnc2)c1C(=O)NCC(F)(F)F 2356765093 NYAXWPWPXHZXOI-SSDOTTSWSA-N 315.251 2.082 0 1 DEAF O=C1[C@@H]2[C@@H](C(=O)N1N/C=C1\C=Nc3ccccc31)[C@H]1C=C[C@H]2CC1 136488702 XAQUQEUJMZRMKN-RZMZMXAPSA-N 319.364 2.445 0 3 DEAF CCCc1nc(C)c2c([S@](C)=O)nc3ccc(OC)nc3n12 49792584 XCRVMKQOHLZNGM-JOCHJYFZSA-N 318.402 2.284 0 1 DEAF COC(=O)[C@@H](C)Nc1cc(-c2cc(F)ccc2OC)ncn1 82161870 DAKPFCJSVXOHKW-SECBINFHSA-N 305.309 2.265 0 1 DEAF CC[C@@H](O)CNC(=O)c1cc(OCC2CC2)c(C2CC2)cn1 149236534 BKMPZYKSDPNMGZ-CYBMUJFWSA-N 304.390 2.249 0 1 DEAF COC(=O)[C@H]1C[C@@]2(COCc3ccccc3)CC[C@H]1N2N=O 254043104 ICDVUEMXQAQUNX-SQWLQELKSA-N 304.346 2.281 0 1 DEAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cnnc(O)c2[nH]1 587041539 XFYIXIFEEDWYJF-QMMMGPOBSA-N 323.378 2.041 0 1 DEAF CC(=O)[C@@H]1CCCC[C@@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963470954 MJOYIPLCNBOMNM-SUNYJGFJSA-N 317.385 2.274 0 1 DEAF CC(=O)[C@@H]1CCC[C@@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963231866 RQVULWHONJKQNV-POZUXBRTSA-N 324.380 2.418 0 1 DEAF COc1ccc(/C=C\[C@@H](/C=C/CNC=N)NC=N)cc1OC 13304167 JENSDRCOEGISIS-ABZVKNCMSA-N 302.378 2.035 0 1 DEAF O=S(=O)(CC(F)(F)F)c1ccc2c(c1)CN[C@@H](CF)C2 14951729 LWMJHXBKDUTQMC-SNVBAGLBSA-N 311.300 2.006 0 1 DEAF CC(C)CNC(=O)OCc1cn(Cc2cc(F)ccc2F)nn1 203462277 VHGZGJCNYNMBAR-UHFFFAOYSA-N 324.331 2.487 0 3 DEAF C[C@H]1CC[C@@H](C(=O)O)N[C@@H]1c1cccc(N2CCCC2=O)c1 7992009 PCKBVVQCIBVNRH-PJODQICGSA-N 302.374 2.327 0 1 DEAF CC(C)(C)c1ncc(C[C@H](N)C(=O)O)n1Cc1ccccc1 29413267 CQHVDVXHYKHQES-AWEZNQCLSA-N 301.390 2.183 0 1 DEAF CCC1(CC)CN([C@@H]2OC(=O)N(Cc3ccccc3)C2=O)C1=O 28463091 VTLOYEJBWVUZKL-CQSZACIVSA-N 316.357 2.140 0 1 DEAF CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)C(C)C)C(C)C 66101619 WQMYAUZXPLZQMT-KGLIPLIRSA-N 314.426 2.006 0 1 DEAF C[C@@]12CC(=O)C[C@H]1[C@H]1[C@H](C(=O)C2)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]1O 2356594602 WNLTXJGYAZRERY-YUDHGQPISA-N 320.429 2.109 0 1 DEAF CCCCCSc1nc(NCCO)c2sc(N)nc2n1 28569156 IQWZNPGSAYIIQQ-UHFFFAOYSA-N 313.452 2.355 0 1 DEAF CO[C@H](Cc1ccc(O)cc1)C(=O)N/C=C/c1ccc(O)cc1 45365332 PUCADAMLFOYUIP-SXSDINLZSA-N 313.353 2.442 0 1 DEAF CNc1nc(C(=O)NCc2ccccn2)cc(-c2ccc(C)o2)n1 45390043 HBWXRCCGCWQONM-UHFFFAOYSA-N 323.356 2.412 0 1 DEAF CCOC(=O)[C@@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440366 GPTZGUIIFUUVQY-PXAZEXFGSA-N 302.326 2.155 0 1 DEAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 587783984 CDJPKEJHCIMKHO-QWRGUYRKSA-N 310.313 2.002 0 1 DEAF Nc1c(F)cc(-c2ccc3c(O)nc(O)nc3n2)c(F)c1F 587368756 WHHWKQHLEWHGGO-UHFFFAOYSA-N 308.219 2.103 0 1 DEAF CN(C)c1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O 213880595 SMUSCUKOMRFXOQ-UHFFFAOYSA-N 309.300 2.135 0 1 DEAF CCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1 13589225 PJIPMHPXRQOHKO-UHFFFAOYSA-N 301.364 2.006 0 1 DEAF in-vivo CO[C@@H](c1ccccc1)[C@H]1[C@H](c2ccccc2)[C@@H](O)C(=O)N1C 100772316 MNNOPIIJDXUZST-MLHJIOFPSA-N 311.381 2.359 0 1 DEAF endogenous,in-man COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCCN2CCC[C@@H]12 58555438 ZWGFKYGNVXESIP-KBPBESRZSA-N 323.824 2.287 0 1 DEAF O=C(Cn1ccnc1)N[C@@H]1c2ccccc2OCc2ncccc21 27873572 KHIBZGJLDMENJQ-SFHVURJKSA-N 320.352 2.076 0 1 DEAF COc1cc([S@](C)=O)ccc1-c1nc2nccc(OC)c2[nH]1 26295062 BTIDPTHDHPXRCZ-JOCHJYFZSA-N 317.370 2.380 0 1 DEAF CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 27561602 OJRBCZYVLIYUNO-UHFFFAOYSA-N 312.417 2.450 0 1 DEAF NC1=NC(=O)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1 29546036 DGENPWDXWWPTQA-AWEZNQCLSA-N 309.325 2.221 0 1 DEAF Cn1cc(-c2cc(-c3nc4ccccc4[nH]3)c(O)nn2)ccc1=O 43012152 OCVXDCHREWCPLD-UHFFFAOYSA-N 319.324 2.091 0 1 DEAF CCCCOc1ccc(F)c(CCNCC(=O)N(C)C)c1F 144015139 NUAHCZNEPOUXAO-UHFFFAOYSA-N 314.376 2.364 0 1 DEAF CN(C)C(=O)Cc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587197029 GWLHGENQLVQQIK-UHFFFAOYSA-N 309.373 2.025 0 1 DEAF N[C@]1(c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)CCOC1 587247381 QNFBBUPZFQSOMX-SNVBAGLBSA-N 322.237 2.186 0 1 DEAF O=C1CSC[C@H](c2nc3cc(Cl)nc(Cl)c3[nH]2)N1 587043293 KETWQASVPWLBHW-RXMQYKEDSA-N 303.174 2.169 0 1 DEAF CCOC(=O)Cc1ccc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2c1 586908892 KCAFBBZYURXIJS-LLVKDONJSA-N 316.357 2.478 0 1 DEAF NC(=O)/C=C/c1c[nH]c2ncnc(OCc3cccc(F)c3)c12 208118813 KFTLSWHJVMUFGV-SNAWJCMRSA-N 312.304 2.175 0 1 DEAF O=C(NCCc1ccccc1)[C@@H]1CCCN(c2cnccn2)C1 6747230 UOFXDPSTLHQGSE-MRXNPFEDSA-N 310.401 2.052 0 3 DEAF CC[C@H]1C(Cc2cccc(C)c2)=C(N(C)CCO)C(=O)N[C@H]1C 100082112 XBHXUZVSEVBCGV-GOEBONIOSA-N 316.445 2.260 0 1 DEAF NC[C@H]1C[C@@]1(C(=O)[C@@H]1NCCc2ccccc21)c1ccccc1 29127990 QSCRGZVJRUUPPV-YVWKXTFCSA-N 306.409 2.359 0 1 DEAF CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1cccc(OC)c1 40879931 KCFUXTYNOWCQBR-MSOLQXFVSA-N 300.402 2.453 0 1 DEAF Cn1c(OCCOc2ccccc2)nc(-c2ccncc2)cc1=O 146504619 ZEYJBSYRHDWUEA-UHFFFAOYSA-N 323.352 2.300 0 1 DEAF C[C@@]12CC(=O)C[C@H]1[C@@H]1[C@@H](O)C[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C(=O)C2 238730633 WNLTXJGYAZRERY-YUGBDXPCSA-N 320.429 2.109 0 1 DEAF CCOC(=O)[C@@]1(C)[C@H](c2ccc(O)cc2)N(C)C(=O)N[C@@H]1C 473153313 AECXMILBVOOOBV-AKWBHNSASA-N 306.362 2.046 0 1 DEAF O=C1CCC([C@@H]2CCc3nc4nc(O)nc(O)c4cc3C2)CC1 587561328 GPJIAIGOCLRTKI-SNVBAGLBSA-N 313.357 2.300 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(CCC[C@H]1CC(=O)O)[C@@H](C2)C3=O 587453247 XSGFADOGSKZARN-QAGHZCBJSA-N 302.326 2.456 0 1 DEAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccccc2[nH]1 586957528 ACHXSHUBRRPQNZ-HNNXBMFYSA-N 317.370 2.032 0 1 DEAF O=C(O)CC1(CC(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587530925 WWCBRGPRSKBDPI-UHFFFAOYSA-N 318.325 2.219 0 1 DEAF CCNC(=O)N1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587396793 WEDWQXYVGMRHKC-UHFFFAOYSA-N 317.389 2.107 0 1 DEAF CC[C@@H]1COCC[C@]12NC[C@@H]1CC(=O)N(C)c3cccc2c31 963034102 XKCXHCDOVDNWRZ-JCGVRSQUSA-N 300.402 2.382 0 1 DEAF CCc1cccc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 1772622353 UECGRRQOEOGWBC-UHFFFAOYSA-N 312.377 2.074 0 1 DEAF CCCOc1ccc(N)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 13755573 HXPURCXUTVJMPO-UHFFFAOYSA-N 313.361 2.003 0 1 DEAF CCCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C)c1 169317326 VHQANXOZSZBDPO-OAHLLOKOSA-N 323.437 2.264 0 1 DEAF O=C1C[C@H](c2ccccc2)CN1c1cccc(N2CCNCC2)n1 169347292 JTZUMNVMBJLUQJ-INIZCTEOSA-N 322.412 2.012 0 1 DEAF O=CNc1ccccc1OCCOc1ccccc1NC=O 1860411 WIBSPCCUZNDTKQ-UHFFFAOYSA-N 300.314 2.281 0 1 DEAF N[C@H](C(=O)N1CCC[C@H]1C(=O)c1nccs1)C1CCCCC1 3949771 KXWKRWBNMCIPAV-STQMWFEESA-N 321.446 2.224 0 1 DEAF O=C(O)C(CCOc1ccc(Br)cc1)C(=O)O 28016439 WKNLVAFBHNNWQX-UHFFFAOYSA-N 303.108 2.003 0 1 DEAF O=c1c2nccnc2nc(S)n1CCc1c[nH]c2ccccc12 20131780 DVAUCMNVIMQVME-UHFFFAOYSA-N 323.381 2.199 0 1 DEAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COc1ccccc1 2356452950 ITEAQHSQVODTEW-OWCLPIDISA-N 302.418 2.302 0 1 DEAF CC[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1 72107929 KFRXJKMLZFERKO-KSSFIOAISA-N 317.385 2.448 0 1 DEAF CC(C)N1CNc2c(Nc3ccccc3)nc(NCCO)nc21 70719095 BZNJBHJXNNRSDN-UHFFFAOYSA-N 314.393 2.222 0 1 DEAF CC(=O)OCc1ccc([C@](C)(O)CCC[C@H](C)CO)c(O)c1 13377548 QIMUAEOFGNMNCW-YVEFUNNKSA-N 310.390 2.462 0 1 DEAF biogenic Cc1ccc(-c2nc3ccc(CO)cn3c2CC(=O)N(C)C)cc1 196346251 OIIJRMHQIDOMPL-UHFFFAOYSA-N 323.396 2.433 0 1 DEAF Cc1cccc(CN2CCN3C[C@H](Oc4cccnc4)C[C@@H]3C2)n1 299841844 ADRKAIAEQXYDQU-IEBWSBKVSA-N 324.428 2.123 0 1 DEAF CCC[C@H](C)Nc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C 299885087 UXXQOXORTHPGTR-GXTWGEPZSA-N 305.426 2.100 0 1 DEAF COC(=O)c1ccc2nc(Cc3csc4nccn34)[nH]c2n1 587041406 YZMFIJYGMDXDMD-UHFFFAOYSA-N 313.342 2.045 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(C)c2ccccc21 587401681 WFJXZWHUIZVQLK-SFHVURJKSA-N 308.337 2.414 0 1 DEAF Nc1cc(C(=O)O)cc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1 587251177 AQADMCVGYJURIT-UHFFFAOYSA-N 322.324 2.395 0 1 DEAF Nc1nc2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2s1 587563585 KPQUFVVRVKRTHB-UHFFFAOYSA-N 311.326 2.295 0 1 DEAF COc1ncc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1F 962919615 JXTQYHXEQZWZEI-GXTWGEPZSA-N 320.295 2.057 0 1 DEAF CC(C)CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1 12405950 NXSARBYAOXIQJA-UHFFFAOYSA-N 311.349 2.362 0 1 DEAF CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)c3ccc(C)cc3)C[C@@H]1N2C 169350420 NTZOZKDURVROTI-NCOADZHNSA-N 317.385 2.319 0 1 DEAF O=C(c1cccc(-c2ccccc2)c1)c1cc(=O)n(O)c(O)n1 1857552834 INPNKRIYCWWUQZ-UHFFFAOYSA-N 308.293 2.084 0 1 DEAF CC(C)(CO)CNC(=O)[C@@]1(C)CON=C1c1ccc(Cl)cc1 768955 JMYLZZLSWGVQQK-INIZCTEOSA-N 324.808 2.215 0 1 DEAF Cc1ccc2nc(C[C@H]3CN(C)CC[C@@H]3CC(=O)O)[nH]c2c1 2356305999 YAQUJFLFHWOUCJ-OLZOCXBDSA-N 301.390 2.456 0 1 DEAF CC=C1CN2C[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]23)Nc1ccc(O)cc14 2356548831 GZLNLDLLRLGEPL-IOHHAYIISA-N 324.380 2.147 0 1 DEAF Nc1ncc(-c2ccsc2)nc1N1CCC(C(=O)O)CC1 64393111 JXUGAFLZJNWCFB-UHFFFAOYSA-N 304.375 2.088 0 1 DEAF C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@]2(O)C[C@@H]1[C@H]3CO 238739716 JEFLYFHWFMNAAP-VGVDMBJYSA-N 310.397 2.128 0 1 DEAF CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)Nc1ccc(F)cc12 653915660 QJNJHDCEOOIAKT-AMIOVWLRSA-N 301.317 2.401 0 1 DEAF COc1cc2c3c(c1)O[C@@](C(=O)O)(c1ccco1)[C@@H](C2)C3=O 587455155 JYECPUQHEODZNE-MGPLVRAMSA-N 300.266 2.016 0 1 DEAF O[C@H](c1nc2cc(C(F)(F)F)ncc2[nH]1)C1CCOCC1 586913247 KHTZEKZVHHVDCR-NSHDSACASA-N 301.268 2.437 0 1 DEAF COc1ccc(C[C@@H](C)c2nc3cnnc(O)c3[nH]2)cc1OC 587927114 ROXNVQCXTYPLGE-SECBINFHSA-N 314.345 2.422 0 1 DEAF C/C=C/CN1C(=O)c2cccn2S(=O)(=O)c2ccccc21 5833173 VZHVJMODPNMRLE-NSCUHMNNSA-N 302.355 2.261 0 1 DEAF COC(=O)N[C@@H](c1cccc(F)c1)[C@@]1(C(=O)OC)CCCC1=O 7992360 OUTQIVMXKXTDLN-XJKSGUPXSA-N 323.320 2.135 0 1 DEAF Cc1ccc(CN2CCc3nc(N4CCOCC4)ncc3C2)cc1 21639957 LLMWXSGVHWGQOC-UHFFFAOYSA-N 324.428 2.180 0 1 DEAF CC=CC1=C(C)[C@@](O)([C@H](C)C=C2OC(=O)C(O)=C2C)C(=O)O1 2356746268 JEAPGXVBGVXTDF-BCTVWOGZSA-N 306.314 2.033 0 1 DEAF O[C@@H]1[C@H]2C[C@@]34CCCN5C[C@@H]1[C@@]1(c6ccccc6N[C@]21CC3)[C@H]54 257474797 LMSFMPCZKLFSAS-DVENAPKKSA-N 308.425 2.358 0 1 DEAF Cc1ccc(CN2CC[C@H]3[C@@H]2CCN3S(=O)(=O)C2CC2)cc1 299843754 XOFVQIAHDCBSQP-IRXDYDNUSA-N 320.458 2.136 0 1 DEAF Oc1nc(O)c2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2n1 587079187 ASDHQIWZPIISCQ-QMMMGPOBSA-N 304.693 2.094 0 1 DEAF COC(=O)c1cc2nc(/C=C/C=C/C(=O)O)[nH]c2cc1OC 587969679 VCFSWQXHQLXTDI-GGWOSOGESA-N 302.286 2.012 0 1 DEAF CC(C)[C@H](N)c1nc2cc(I)cnc2[nH]1 587258833 LSWHYSVHDAAMNR-QMMMGPOBSA-N 316.146 2.218 0 1 DEAF CCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C 13816429 URLKSPDBISDRCM-VHDGCEQUSA-N 304.390 2.211 0 3 DEAF Nc1ccc(C[C@H](C(=O)O)c2cn(C3CCCC3)cn2)cn1 13985359 IQZKZQSOVLMDRA-ZDUSSCGKSA-N 300.362 2.386 0 1 DEAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)[C@@H](O)C2 14642976 MWTVZZZJXLZCEN-YOEHRIQHSA-N 318.325 2.152 0 1 DEAF endogenous,in-man C[C@H]1CCC[C@H](C)N1CCCNC(=O)CN1C(=O)CCC1(C)C 27756106 NUHCYPSRYYLATE-GJZGRUSLSA-N 323.481 2.157 0 1 DEAF COc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccc(C)c(C)c2)c1 29251916 FPTJKQRYKQNZCZ-UHFFFAOYSA-N 324.344 2.139 0 1 DEAF O=C(C1CC1)N1C[C@H](F)[C@@H](OCc2nc3ccccc3[nH]2)C1 2356570753 VPBSZUMBUGSQLQ-FZMZJTMJSA-N 303.337 2.038 0 1 DEAF COc1cc(NC(=O)[C@]2(C)CCCN2C)cc(OC)c1OC 61927913 KHDQUZXTJTVBLX-INIZCTEOSA-N 308.378 2.135 0 3 DEAF CCc1c(Sc2ccccc2)n(OC(C)C)c(=O)[nH]c1=O 98081869 KNBNUENTYIAJCB-UHFFFAOYSA-N 306.387 2.087 0 1 DEAF Cn1ncc2c1[C@H](COCC1CC1)CN(Cc1nccs1)C2 96086903 BOQXRTDAUAURIL-AWEZNQCLSA-N 318.446 2.403 0 1 DEAF CCOCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3CNC[C@@H]3C2)c1 299820046 GFWIBMSUBMVIDR-SCNOPHJPSA-N 301.434 2.267 0 1 DEAF COc1ncc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(OC)n1 587393122 CGUUMOYSAFGQAY-ZDUSSCGKSA-N 315.329 2.091 0 1 DEAF COC(=O)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594974 QFFBXUFLIRSWFM-SUMWQHHRSA-N 314.293 2.286 0 1 DEAF O[C@H]1C[C@@H](c2nc3c(S)nc(S)nc3[nH]2)c2ccccc21 586904262 SHHCGOCIJXXQGY-BDAKNGLRSA-N 316.411 2.499 0 1 DEAF Cc1c(C)c(O)n(-c2nc(N3CCCCC3)ncc2F)c1O 587945253 MHVRMVNDPXFDGX-UHFFFAOYSA-N 306.341 2.425 0 1 DEAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(F)cccc3[nH]2)o1 586931306 QKBHWKUZVMTVOZ-UHFFFAOYSA-N 309.322 2.212 0 1 DEAF O=C(c1ccccc1F)N1CCC(O)(c2cccnc2)CC1 1347722 KXBVODCKNZBWTM-UHFFFAOYSA-N 300.333 2.345 0 3 DEAF C[C@@H](O)c1onc(-c2cccnc2)c1C(=O)N1CCCCC1 2356302807 CBVLMFVTZRLXSX-LLVKDONJSA-N 301.346 2.416 0 1 DEAF O=C(NC1CC1)[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2)C1 4356337 VPIPSFQXICUSLW-LLVKDONJSA-N 305.353 2.348 0 3 DEAF O=C(NC[C@@H]1CCCO1)c1ccc(-n2cnc3cccnc32)cc1 6900636 WZQNCCKNEQDHQE-HNNXBMFYSA-N 322.368 2.329 0 1 DEAF O=C(O)C(=O)Nc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12 27523723 ZDSVJRNZMRYKTB-UHFFFAOYSA-N 317.084 2.196 0 1 DEAF CSCCNC(=O)[C@]1(C)CCN1C(=O)CCc1ccccc1 61905993 RKTXOUAGMKNIFE-KRWDZBQOSA-N 320.458 2.089 0 3 DEAF CCOC(=O)CC(C)(C)NC[C@@H](O)COc1ccccc1C 29209080 PSZNVDDOTUZSBL-CQSZACIVSA-N 309.406 2.056 0 1 DEAF CCOC(=O)NCCOC(=O)N(O)c1ccc(Cl)cc1 3156801 BABYDPWBUGJCLI-UHFFFAOYSA-N 302.714 2.418 0 1 DEAF biogenic O=C(O)CCCCCC[C@H](O)[C@H](O)CCCCCCCO 33820358 QYFKWJDDTDCJRS-CABCVRRESA-N 304.427 2.466 0 1 DEAF CC(C)n1c(=O)c(C(=O)NC2CCNCC2)cc2ccccc21 42920298 YZRZCKQQPNCBIM-UHFFFAOYSA-N 313.401 2.064 0 1 DEAF CC(=O)O[C@@H]1[C@@H](O)[C@@H]2C[C@@H](C)C[C@@]34[C@@H]1CCCN3CCC[C@H]24 95913392 ZSZTZZJEQFTDFX-OJGBPDNOSA-N 307.434 2.200 0 1 DEAF biogenic,in-vitro O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCC2 299828505 JQHVEQJVOICSCX-UHFFFAOYSA-N 313.401 2.207 0 1 DEAF COc1ccc(OC)c2c1Cc1cc3c(O)nc(O)nc3nc1-2 587561500 QXGQGAZSYUPBHZ-UHFFFAOYSA-N 311.297 2.024 0 1 DEAF C[C@@H](O)c1ncc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)s1 587022363 QDURQEGMIRFGNG-SSDOTTSWSA-N 323.399 2.143 0 1 DEAF CC(=O)O[C@@H](c1ccccc1)[C@H](OC(C)=O)[C@@H]1CC=CC(=O)O1 15262698 JJGQHRYXJBODPH-BHYGNILZSA-N 318.325 2.094 0 1 DEAF CN1CC[C@@H](CN(C)Cn2c(=O)oc3cc(Cl)ccc32)C1 169341741 NYPFMPTZGYSZOO-LLVKDONJSA-N 309.797 2.089 0 1 DEAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@H]1c1c(C)noc1C 169712578 SFQIXLABARHQFZ-GXTWGEPZSA-N 320.345 2.086 0 1 DEAF O=c1cnc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1 4238302 DCBCFMQUCOQZJN-CYBMUJFWSA-N 323.356 2.109 0 1 DEAF CCn1c(COc2ccccc2)nnc1SCCC(=O)O 4169167 OTFKVZDLKCLONX-UHFFFAOYSA-N 307.375 2.444 0 1 DEAF COC(=O)c1cc(=O)n2c(sc3ccccc32)c1C(=O)OC 27863082 OJJGOSKKGZVKEB-UHFFFAOYSA-N 317.322 2.087 0 1 DEAF NC(=O)c1ccc(OC[C@@H]2CN(c3ccccc3)C(=O)O2)cc1 49784722 ZWXFCUZKPFDPGP-HNNXBMFYSA-N 312.325 2.190 0 1 DEAF COc1c(O)c2c3c(c1OC)-c1ccccc1C[C@@H]3NC(=O)C2 14817074 YHTCCMRFBAMGJT-LBPRGKRZSA-N 311.337 2.346 0 1 DEAF biogenic Cc1cccc(-n2nccc2-c2ccc3nc[nH]c(=O)c3c2)n1 84597070 QJNPMPKTEIRZQN-UHFFFAOYSA-N 303.325 2.479 0 1 DEAF CN1CC(=O)[C@H]2CC[C@@H](OC(=O)c3c[nH]c4ccccc34)[C@H]1C2 253636437 ZTILZHPHHLGRGH-UXEPBGEESA-N 312.369 2.377 0 1 DEAF COC(=O)c1cc2nc(-c3cc(CO)ccc3F)[nH]c2cn1 587140172 HQDJCDUPBFBIIS-UHFFFAOYSA-N 301.277 2.043 0 1 DEAF COc1ccc(S(=O)(=O)Cc2nc3cccc(O)c3[nH]2)cc1 586920840 SBEFEUYZQYFUSY-UHFFFAOYSA-N 318.354 2.251 0 1 DEAF COc1nccc2[nH]c(-c3cccnc3SCC(=O)O)nc12 586968483 OVWZGRBNPWELJS-UHFFFAOYSA-N 316.342 2.205 0 1 DEAF O=[S@](Cc1nc2ccc(Br)nc2[nH]1)CC1CC1 586960038 QZEDNXYUOANWBV-KRWDZBQOSA-N 314.208 2.379 0 1 DEAF CCCNc1ncc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587386242 HWCMCAYUBUIIGZ-HNNXBMFYSA-N 312.373 2.896 0 1 DEAF COc1ccc([C@@H]2c3c(n[nH]c3C)Oc3n[nH]c(N)c32)cc1O 1772577737 VBKKAFOEYAYEPD-LLVKDONJSA-N 313.317 2.024 0 1 DEAF COC(=O)C[C@@]12CC[C@@H](O1)[C@](C)(CCC[C@H](C)CO)OC2 27875956 SZEAVYCUSNAAHE-LQKXBSAESA-N 300.395 2.055 0 1 DEAF COc1ccc([C@H]2CC(O)=NC(NC(=S)NC(C)C)=N2)cc1 20135204 QPVSBZPTQVLLME-GFCCVEGCSA-N 320.418 2.325 0 1 DEAF C/C=C1/CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1CCO 146739134 SOADQSVWKXRWGG-FFZYYZRHSA-N 312.413 2.299 0 1 DEAF CCn1cnc2c1c(=O)nc(O)n2Cc1ccc(Cl)cc1 263621364 ZUHFEYWVQFKDLX-UHFFFAOYSA-N 304.737 2.020 0 1 DEAF in-vitro COC(=O)c1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c[nH]1 587396885 QRCVZAIZGGVZSA-AWEZNQCLSA-N 300.314 2.398 0 1 DEAF Oc1nc(O)c2ccc(-c3nc4c(s3)CCCC4)nc2n1 587564793 XAZWMLSTLLAITF-UHFFFAOYSA-N 300.343 2.438 0 1 DEAF COC(=O)c1cc2[nH]c(C[S@@](=O)CC3CC3)nc2cc1OC 586959325 NALPIJKAPPHWRS-QFIPXVFZSA-N 322.386 2.017 0 1 DEAF CCCNc1nc(C)c(-c2ccc3c(O)nc(O)nc3n2)s1 587563437 HIHMJHAYPBMNCY-UHFFFAOYSA-N 317.374 2.690 0 1 DEAF Oc1ncnc2[nH]c([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc12 587076548 MVHIMVVORDWLDL-SNVBAGLBSA-N 315.720 2.329 0 1 DEAF COc1cncc2nc(CSc3ncccc3C(=O)O)[nH]c12 586969107 STKHNJXVISFRRR-UHFFFAOYSA-N 316.342 2.352 0 1 DEAF COc1cccc2cc3c(nc12)[C@@](C)(c1cnc(N)o1)NCC3 963043972 BBXYXXYXRDTAPO-QGZVFWFLSA-N 310.357 2.223 0 1 DEAF O=c1cc(CN2CC[C@@H]3CC[C@H](C2)N3)c2cccc3c2n1CCC3 74502319 ORPIFKUQNDRRKJ-DLBZAZTESA-N 323.440 2.274 0 1 DEAF CO[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)CCC[C@@]2(C)[C@@H]13 5202756 XFWZBMTTXLUWKW-YIUHCBHRSA-N 304.342 2.120 0 1 DEAF C[C@H]1C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@@H]23)OC1=O 1857656734 ZZJDHIZRVHSRHS-QXSSAODVSA-N 300.310 2.266 0 1 DEAF Oc1ccc([C@@H]2C[C@H](O)c3c(cc4c(c3O)OCO4)O2)cc1 2356444034 IACPLVRRLSRKDF-QWRGUYRKSA-N 302.282 2.384 0 1 DEAF O=C(N[C@H]1CCCNC1)c1ccc2[nH]nc(-c3ccncc3)c2c1 145009337 RZBZWRGMKYBNSB-AWEZNQCLSA-N 321.384 2.107 0 1 DEAF O=C(c1ccco1)N1C[C@@H]2[C@H](CCCN2Cc2ccncc2)C1 299843553 UBBAATOVOJTJKZ-HZPDHXFCSA-N 311.385 2.411 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)NCC1(C)C 587483801 LTXYMLQWPXGIGO-QGZVFWFLSA-N 303.358 2.205 0 1 DEAF COC(=O)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2n1 587140497 LUECCDXZYVVEKY-UHFFFAOYSA-N 301.277 2.043 0 1 DEAF Cn1nc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c(F)c1O 587156578 WRBPQJAEPKYKSF-UHFFFAOYSA-N 301.203 2.222 0 1 DEAF CC(=O)c1cnn(C)c1[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587391182 LHVULAQCKIDWKI-QGZVFWFLSA-N 313.357 2.394 0 1 DEAF CSC(=S)N/C=C/c1ccc(OS(=O)(=O)O)cc1 14772525 PHAUGKSFNSKNHT-VOTSOKGWSA-N 305.402 2.076 0 1 DEAF CC(C)NC(=O)[C@H]1CCCN(c2nnc(-n3cccc3)s2)C1 5144285 FJOQBKVRZTUNQT-LBPRGKRZSA-N 319.434 2.070 0 3 DEAF CN(C)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)cc1 13154258 PYTNLSZCOMMFBA-JLUCKKNBSA-N 300.358 2.214 0 1 DEAF CC(C)NC[C@H](O)COc1ccc(CCCn2cccn2)cc1 27558722 ZDOABKCGLWYAPA-KRWDZBQOSA-N 317.433 2.254 0 1 DEAF Cc1cc(/C=C/S(N)(=O)=O)ccc1C(=O)c1ccccc1 27620136 SKZPBTKJTNMESU-MDZDMXLPSA-N 301.367 2.485 0 1 DEAF COc1cc(O)c(OC)c2c1C(=O)[C@@H](O)[C@@H](c1ccccc1)O2 730625 HYJUDFUDRHMLNZ-HUUCEWRRSA-N 316.309 2.087 0 1 DEAF biogenic COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1 73164532 LRBQTFPUUPFJQW-UHFFFAOYSA-N 311.389 2.146 0 1 DEAF in-vitro COc1cccc(NC(=O)c2c(C)[nH]n(-c3ccccn3)c2=O)c1 137764008 KRDNZYBOOGRDSP-UHFFFAOYSA-N 324.340 2.130 0 1 DEAF CCc1cc(OC)c(OC)cc1CCc1cnc(N)nc1N 40980464 GLAOXCGINXQGJD-UHFFFAOYSA-N 302.378 2.006 0 1 DEAF Nc1nc2c(c(N3CCNCC3)n1)CCCC[C@@H]2c1ccccc1 40949698 LTSQOGQDXSXTPV-OAHLLOKOSA-N 323.444 2.327 0 1 DEAF Nc1cnc(-c2nc3cc(-c4ccc(N)c(N)c4)ccc3[nH]2)nc1 587253042 YXKXSWCTLFSJEO-UHFFFAOYSA-N 317.356 2.434 0 1 DEAF COc1ccc(/C=C\Cc2nc3c(N)ncnc3[nH]2)c(OC)c1 587928411 BOPZHGALVMEOFV-ARJAWSKDSA-N 311.345 2.208 0 1 DEAF Cc1cc(O)n(-c2cc(C(=O)O)ncc2Br)c1O 587941358 OIFZWBGOAVEWJQ-UHFFFAOYSA-N 313.107 2.053 0 1 DEAF Nc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)c(C(F)(F)F)c1 587095698 RGAUPFKLYYJMDW-UHFFFAOYSA-N 311.223 2.032 0 1 DEAF Cn1nc(C(F)(F)F)cc1-c1nc2ccc(C(N)=O)cc2[nH]1 587118111 NRBJXZRDUHHOGS-UHFFFAOYSA-N 309.251 2.081 0 1 DEAF COc1ccccc1NC(=O)COC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2 3273075 ISEQPMHYYFVBRH-YNEHKIRRSA-N 301.342 2.389 0 1 DEAF CN(C)CCNC(=O)C1=CC=C[C@H]2Sc3ccccc3N[C@H]12 27994597 WVKIQNAKRIDMAY-HZPDHXFCSA-N 315.442 2.115 0 1 DEAF CCOC(=O)[C@]1(C)CCCN(C(=O)c2ccc3c(c2)OCO3)C1 61926618 CEDYQTTZOPYTFK-QGZVFWFLSA-N 319.357 2.221 0 3 DEAF Nc1ccnc(-c2cc(NC3CCNCC3)nc3[nH]ccc23)c1 72157490 XSVFGBWCMSDTKY-UHFFFAOYSA-N 308.389 2.371 0 1 DEAF COc1cc2c(cc1OC)[C@@H]1[C@H]3C(=CC[C@H]1O[C@@H]2O)CCN3C 34006901 VHYYSQODIQWPDO-RNJTYBCJSA-N 317.385 2.211 0 3 DEAF COc1cc(Cc2cnc(N)nc2N)cc(OC(C)C)c1OC 45192957 LLUYNAQZLJFKNO-UHFFFAOYSA-N 318.377 2.036 0 1 DEAF O=C(O)c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1O 42920129 OZDSTVKQUHMIRA-UHFFFAOYSA-N 315.112 2.071 0 1 DEAF in-vitro CC(=O)N1Cc2ccccc2C(=O)c2ccc(CC(=O)O)cc21 40465187 BOJWQAOCQVABSZ-UHFFFAOYSA-N 309.321 2.411 0 1 DEAF COc1cc2oc(=O)ccc2c(OC)c1C[C@H](O)C(C)(C)OC 14767846 OWHTXFVUUCBRRM-AWEZNQCLSA-N 322.357 2.139 0 1 DEAF biogenic FC(F)c1c(-c2nc3c(Cl)ncnc3[nH]2)cnc2ncnn12 587128763 QHWDFXPUCNDXNG-UHFFFAOYSA-N 322.666 2.049 0 1 DEAF CC(C)NC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc(F)cc32)N1 13901562 SSYYFESJNWVPJI-INIZCTEOSA-N 305.353 2.066 0 1 DEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1c1cc(Cl)ccn1 169364150 IECYGRFBGDRNKP-LZLVENHBSA-N 300.745 2.293 0 1 DEAF Fc1ccc(Cn2cc(Cn3ccc4cncnc43)nn2)cc1 1857549469 MSLZBDYCERRZSY-UHFFFAOYSA-N 308.320 2.259 0 1 DEAF C=CCn1c(=S)[nH]c2sc3c(c2c1=O)[C@@H](C(=O)O)CC3 2509656 GHTRIRRHKBKZGI-LURJTMIESA-N 308.384 2.421 0 1 DEAF CC(C)[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100388887 PYNCUPPCSLHYMX-AWEZNQCLSA-N 303.362 2.095 0 1 DEAF endogenous,in-vitro C[C@]12c3cc4c(cc3C(=O)c3occ(c31)[C@@H](O)C[C@@H]2O)CCC4=O 2356479022 AOWXLLBNNMMZIH-YZVOILCLSA-N 324.332 2.057 0 1 DEAF Cc1cnc(N(C)Cc2cnc3ccccc3n2)nc1N(C)C 65463385 WSDQKHDTZVPGQY-UHFFFAOYSA-N 308.389 2.431 0 1 DEAF COc1c(O)cc2c(c1OC)CN1CC[C@@]23C=C[C@@H](OC)C[C@@H]13 14417724 FADGQBPUPGSTJB-MZKGEVEHSA-N 317.385 2.210 0 1 DEAF biogenic [O-][n+]1nn(-c2ccccc2)c(Br)c1Br 84687282 FRNIQNKDBMLCRF-UHFFFAOYSA-N 318.956 2.031 0 1 DEAF O=c1c2cc(O)ccc2nc2n1C[C@@H](O)c1c-2[nH]c2ccccc12 95099651 GJTGDERZEJHIQA-CQSZACIVSA-N 319.320 2.297 0 1 DEAF biogenic,in-vitro COc1cc2c3c(c1)OC1(CCC4(CC1)OCCO4)[C@@H](C2)C3=O 587454390 TUUOUVAONGHVEL-ZDUSSCGKSA-N 316.353 2.499 0 1 DEAF OC1(c2nc3ccc(F)c(Br)c3[nH]2)CCOCC1 586912910 HSUUQUOIFCGPBA-UHFFFAOYSA-N 315.142 2.463 0 1 DEAF Cc1c(F)ccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c12 587259967 KWESHLJJLSKUGR-ZDUSSCGKSA-N 312.348 2.352 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(C)nc2[nH]1 587231389 NWDPMNRAESUKRZ-STQMWFEESA-N 316.405 2.303 0 1 DEAF COCn1ncc(C)c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430449 FVIJFEQRIRNOTM-PXAZEXFGSA-N 314.341 2.293 0 1 DEAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cn3ccccc3n1)NCC2 962922654 FSMFEHHBSRIZGI-SFHVURJKSA-N 320.396 2.271 0 1 DEAF O=C(O)c1cnc(Nc2ccc(N3CCCCC3)cc2)[nH]c1=O 205742810 WOIOHEUYBGATNW-UHFFFAOYSA-N 314.345 2.202 0 1 DEAF CC(C)(C)c1cc(C[C@H]2CNCC[C@H]2CC(=O)NC2CC2)no1 12481754 ASDNETUSFBGDHQ-STQMWFEESA-N 319.449 2.409 0 1 DEAF biogenic C[C@]1(C(=O)NC[C@H](O)c2ccccc2)CON=C1c1ccccc1 767838 FNNFMJURYHMAHU-LPHOPBHVSA-N 324.380 2.277 0 1 DEAF C1=C[C@H]2OCO[C@H]2C2=CN3CCc4cc5c(cc4[C]3C=C12)OCO5 2356835733 OGXDZPJPMOCMMI-APWZRJJASA-N 322.340 2.289 0 1 DEAF O=C(N[C@@H]1C[C@@H](c2nn[nH]n2)c2ccccc21)c1cccc(F)c1 621430775 AVOXPOBGAAXINB-HUUCEWRRSA-N 323.331 2.346 0 1 DEAF O=S(=O)(O)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1 587140772 QFPARNJDLGPJKE-UHFFFAOYSA-N 322.317 2.108 0 1 DEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CN1CC[C@H]2C1 587587046 FEOMYTCPOOAYSA-MOFZMDFASA-N 323.348 2.428 0 1 DEAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2ncc[nH]c-2n1 587038935 CJFBUDKZAKRNMA-QMMMGPOBSA-N 307.379 2.287 0 1 DEAF O[C@H](c1nc2ccnc(Br)c2[nH]1)C1CCOCC1 586914207 WOPORKKUDBHYSA-JTQLQIEISA-N 312.167 2.180 0 1 DEAF O=C(NCc1c(Cl)cccc1CO)[C@@H]1COc2ncccc21 1772579756 GRDUOGMEQHALMG-CYBMUJFWSA-N 318.760 2.020 0 1 DEAF O=C(O)c1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)O)cc1 13154381 VOKVCOKHKXLBPC-JULQROHOSA-N 303.314 2.070 0 1 DEAF O=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccccc21 13661140 GKJYNLWSBFLPRT-UHFFFAOYSA-N 301.367 2.464 0 3 DEAF CC(=C[C@H](C)[C@@H](C)O)CC[C@H](O)Cc1cc(O)c(C)c(=O)o1 2356349070 RIQJTEDKQNLJJQ-YUTCNCBUSA-N 310.390 2.301 0 1 DEAF CCCC(=O)N1CC[C@]1(C)C(=O)Nc1ccc2c(c1)OCCO2 61895366 OGOCITAAZYEJHN-QGZVFWFLSA-N 318.373 2.187 0 3 DEAF CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C1=Cc1ccccc1 2356453999 UQQIPIPADMCILH-MRXNPFEDSA-N 306.365 2.227 0 1 DEAF CC(=O)O[C@]12C(=O)C[C@@H]3CCC[C@H](C)[C@]3(C)[C@H]1OC(=O)[C@@H]2C 2356751622 YYMLSDZZIONHQX-KGMGOKBGSA-N 308.374 2.265 0 1 DEAF O[C@@H]1CO[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1O 29240252 NTRQBZYSNNMYPH-OPRDCNLKSA-N 323.563 2.247 0 1 DEAF in-vitro Cn1ccnc1[C@@H](O)CNc1cnc2ccc(Cl)cc2n1 32520281 ZWLUMTABULDKEA-LBPRGKRZSA-N 303.753 2.162 0 1 DEAF O=C(O)c1cn(CCO)c2ccc(-c3ccccc3)cc2c1=O 40379322 JOJKEDGFJQHPOU-UHFFFAOYSA-N 309.321 2.359 0 1 DEAF N=C(N)c1ccc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2c1 587244993 UJACZUUJGXVSGJ-HJWRWDBZSA-N 305.341 2.499 0 1 DEAF CCOCc1ccc(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)o1 586903979 WIWAKRPGKGKJBH-UHFFFAOYSA-N 321.358 2.007 0 1 DEAF O[C@H](c1nc2ccc(Br)nc2[nH]1)C1CCOCC1 586912149 AOFNRKMTUFWFGQ-JTQLQIEISA-N 312.167 2.180 0 1 DEAF C[C@H]1C=C(C(=O)NC2CC2)O[C@@H](OCc2ccc(CO)cc2)C1 13657313 PYIMFIKMQFYLIY-YVEFUNNKSA-N 317.385 2.241 0 3 DEAF Cc1c(O)c(C(=O)O)c2c3c1[C@H](C)[C@H](C)O[C@@H]3C[C@](C)(O)O2 2356406947 LXFOIITYEVPGJX-HHQVCXIFSA-N 308.330 2.453 0 1 DEAF CCCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1 29250609 VRTLVQBYJDHJLS-UHFFFAOYSA-N 315.874 2.426 0 1 DEAF CCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccc(OC)cc1 27417288 CMIJNSXIRPTSMF-GYPZGHTGSA-N 321.417 2.127 0 1 DEAF Cc1cc(N(C)C)nc2ccc(Cc3cnc(N)nc3N)cc12 29566448 YJBFILOZJHIMBB-UHFFFAOYSA-N 308.389 2.154 0 1 DEAF Cc1cc2c(nc1C)CCCN2S(=O)(=O)c1c(C)noc1C 199725886 PGKLLSZMLUJLRR-UHFFFAOYSA-N 321.402 2.445 0 3 DEAF N[C@@H](CP(=O)(O)O)c1nc2cc(Cl)cc(Cl)c2[nH]1 586923618 VTMKWYDDNXQJSS-LURJTMIESA-N 310.077 2.047 0 1 DEAF CN(C)c1ncccc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 587195586 JMNHCPJUJKELEU-UHFFFAOYSA-N 308.267 2.451 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(CCN(CCOC)C1)CC2=O 587475237 KQRMOLPRDYTCEP-GOSISDBHSA-N 319.401 2.401 0 1 DEAF CNc1ccc(C(=O)NCCCn2ccnc2C(C)C)cn1 11936614 APKASVANEFLGMK-UHFFFAOYSA-N 301.394 2.263 0 1 DEAF Cc1cc(C2=NNC(=O)[C@H](C)c3cc4c(cc32)OCO4)ccc1N 29124450 SYSVCFRYFBAPAG-SNVBAGLBSA-N 323.352 2.292 0 1 DEAF CN1C2=N[C@@H]3C=CC=C[C@@H]3C2=C(NCCCO)c2ccccc21 103159112 WKJFWZFNXGTCGG-DZGCQCFKSA-N 307.397 2.342 0 1 DEAF CC[C@H]1C(Cc2cccc(C)c2)=C(N(C)CCO)C(=O)N[C@@H]1C 100082115 XBHXUZVSEVBCGV-GDBMZVCRSA-N 316.445 2.260 0 1 DEAF CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)CC1 61926837 KRFMGUJMDMBRGQ-ZDUSSCGKSA-N 317.385 2.427 0 3 DEAF COc1cc2c(c(O)c1OC)C(=O)[C@@H](O)[C@H](c1ccccc1)O2 2356479701 AIGSRZAEUVTPPQ-CVEARBPZSA-N 316.309 2.087 0 1 DEAF CN(C)[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O 13379864 UBAMMGHQGXPKOD-LBPRGKRZSA-N 311.179 2.488 0 1 DEAF biogenic C=C1C(=O)O[C@@H]2C[C@H](C)C(C(=O)C[C@H](C)OC(C)=O)=CC[C@H]12 15118913 IIIVMAIJSDOODP-ITIFCUTMSA-N 306.358 2.351 0 1 DEAF biogenic Nc1ncnc2c1ncn2Cc1nc2ccccc2c2cc[nH]c12 198410901 GUELDSIQHALXCV-UHFFFAOYSA-N 315.340 2.486 0 1 DEAF COC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NCCCc1ccccc1 254011920 JPZIIDWLXKLHRX-NXOAAHMSSA-N 313.397 2.347 0 1 DEAF Cn1nc(C(F)(F)F)cc1-c1nc2c(Cl)ncnc2[nH]1 587117735 LABRJDKXKACWCX-UHFFFAOYSA-N 302.647 2.426 0 1 DEAF Cn1nncc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579846 ABNKJFCOHOTZAL-PBHICJAKSA-N 323.308 2.224 0 1 DEAF C[C@@H](C(=O)O)c1cc2c(O)nc(O)nc2nc1-c1ccccc1 587561743 VKLSFADWRAHOCG-MRVPVSSYSA-N 311.297 2.291 0 1 DEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C=COCC2=O 587618207 SIQBYLWXUMMQDK-CRAIPNDOSA-N 324.288 2.206 0 1 DEAF COCCn1cccc1[C@H]1NCCc2c(C(=O)O)cccc21 963128947 BWEGXBRNIVGEDT-INIZCTEOSA-N 300.358 2.068 0 1 DEAF COc1ccc2c(c1)c(CCN(C(C)=O)C(C)=O)cn2C(C)=O 13781841 YGCMPDNVNSINCG-UHFFFAOYSA-N 316.357 2.248 0 1 DEAF Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1S(N)(=O)=O 1857563184 TYYHCWPLTLATBG-UHFFFAOYSA-N 315.354 2.359 0 1 DEAF O=c1[nH]n(C2CCNCC2)nc1Cc1ccc2ccccc2c1 1857773117 MCOBKOYHSPYFTQ-UHFFFAOYSA-N 308.385 2.240 0 1 DEAF O=C(O)C(Br)=C(Br)Br 14769684 UKFXMSBXHCEXIK-UHFFFAOYSA-N 308.751 2.425 0 1 DEAF biogenic CC(C)N1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl 6941592 JBPACZXKPFNNDS-ZDUSSCGKSA-N 312.772 2.495 0 3 DEAF Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccccc1 26575769 MYORXTDQMAGPOQ-UHFFFAOYSA-N 324.409 2.453 0 1 DEAF Cc1ccc(NC(=O)CCCC(=O)NCCc2c[nH]cn2)cc1 26189840 BRUVXRVRSSLLEL-UHFFFAOYSA-N 314.389 2.186 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45C(=O)[C@@H]3[C@H]1C[C@H]2[C@@H]4Nc1ccc(OC)cc15 2356686209 XAGDMUBPNQGKOC-SCQKCKFDSA-N 322.408 2.349 0 1 DEAF COc1ccc([C@@H]2c3ccc(O)cc3O[C@@H]3N=CNC(=O)[C@H]32)cc1 253917105 FTYGHHOIUQWKAV-NUJGCVRESA-N 324.336 2.026 0 1 DEAF COC(=O)c1ccnc2[nH]c(Cc3cc(N)ccc3F)nc12 587142345 WAWHLXXIBNBQQH-UHFFFAOYSA-N 300.293 2.057 0 1 DEAF COc1cc(N[C@@H](C)C(=O)N2C[C@H](C)O[C@@H](C)C2)cc(OC)c1 13119879 VVZHXXVXEFAKDI-AVGNSLFASA-N 322.405 2.140 0 1 DEAF Nc1ccc2oc(N3CCN(C(=O)c4ccccc4)CC3)nc2c1 1857619655 PAQYQFMEENTNLF-UHFFFAOYSA-N 322.368 2.372 0 1 DEAF O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc(Cl)c3)cnn12 1857756037 SHLOJIAVGWLXBH-UHFFFAOYSA-N 312.720 2.128 0 1 DEAF O=C(OC[C@H]1C[C@@H](C2(O)CCCCC2)C(=O)O1)c1ccccc1 1651489 UUEZLOIPRZRQIB-HUUCEWRRSA-N 318.369 2.470 0 1 DEAF C[C@@H](O)c1onc(-c2cccnc2)c1C(=O)NC1CCCC1 2356302859 GXZMVVCWVLITIL-SNVBAGLBSA-N 301.346 2.462 0 1 DEAF CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccncc1 103252974 MLLIYHBXJGEHDI-AWEZNQCLSA-N 312.325 2.045 0 1 DEAF COc1ccc(-c2nnc3oc(O)c(CCO)c(C)c2-3)cc1 100633937 AXWLVMDPTPBXMT-UHFFFAOYSA-N 300.314 2.399 0 1 DEAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]43C)[C@@H]1CC[C@@H]2C(N)=O 26384831 BLXUFWFNFRBFNQ-XQUWFHLASA-N 316.445 2.385 0 1 DEAF Fc1cc(Oc2cccnc2)cc(-n2nnc(-c3ncc[nH]3)n2)c1 28456244 BMQJQRMTAWFQIQ-UHFFFAOYSA-N 323.291 2.379 0 1 DEAF CCOC(=O)[C@H]1C[C@]12C(=O)Nc1cccc(Br)c12 34817193 UUSGCANMUHGPRL-UHLUBPPHSA-N 310.147 2.222 0 1 DEAF CC(=O)OC[C@]1(C)c2c(c3c(C)c(O)ccc3oc2=O)O[C@H]1C 15257712 JOKCBIMYYFXQLD-XYZCENFISA-N 318.325 2.409 0 1 DEAF biogenic COCC(=O)NCC[C@H]1CC(C)(C)Oc2ccc(OC)cc21 299850219 PXDJOTGHJMNXRC-LBPRGKRZSA-N 307.390 2.493 0 1 DEAF COC(=O)[C@](C)(O)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524982 ORRFNMUJBLOSIW-MSOLQXFVSA-N 318.369 2.213 0 1 DEAF CN[C@H](c1cccnc1)c1nc2c(Br)ccnc2[nH]1 587220970 DWJBYAIXTRDMFP-SNVBAGLBSA-N 318.178 2.424 0 1 DEAF COc1ccnc([C@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963021537 GJHCWXALDVPSAV-HXPMCKFVSA-N 323.396 2.407 0 1 DEAF Cc1[nH]ncc1-c1cc2nc([C@H]3NCC[C@@H]3C)[nH]c(=O)c2s1 143055594 GOXZUATXTVPQJM-MADCSZMMSA-N 315.402 2.354 0 1 DEAF CN(C)C[C@H]1C[C@]23CCN(C)[C@H](Cc4ccccc42)[C@@]3(C)O1 169316861 AQBVLKCWIZXPGJ-NXWXRZEISA-N 300.446 2.294 0 1 DEAF CCCN(CCCC(=O)NC)[C@H]1CCc2c(O)cccc2C1 28002390 FJCBPOLALBONSU-HNNXBMFYSA-N 304.434 2.488 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)C=C1C 2356627515 LCWPLRGURNGJEW-XJBGLIRHSA-N 308.374 2.143 0 1 DEAF CCN(CC)C(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(O)cc1 1911577759 CPEYPLYYEOLPIZ-CQSZACIVSA-N 319.430 2.053 0 1 DEAF COc1ccccc1NC(=O)COC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2 136212581 ISEQPMHYYFVBRH-JHJVBQTASA-N 301.342 2.389 0 1 DEAF CCCCCc1ccc(C(=O)C[C@@H](O)S(=O)(=O)O)cc1 40977219 NVLVIGXOFGDHTI-AWEZNQCLSA-N 300.376 2.198 0 1 DEAF COc1cc2c3c(c1)O[C@@](C)(c1cc(C(=O)O)no1)[C@@H](C2)C3=O 587435678 IIMUBCKESAKMPV-XXFAHNHDSA-N 315.281 2.044 0 1 DEAF CCOC(=O)C[C@@]1(c2ccccc2)c2c(cnn2C)CCN1C 963953691 CJSPYGUCCCCKSM-GOSISDBHSA-N 313.401 2.105 0 1 DEAF Cc1onc2c(=O)n(C/C=C/C(=O)O)nc(-c3ccccc3)c12 13797652 JAHCDYJCCJGKRL-VMPITWQZSA-N 311.297 2.001 0 1 DEAF COc1ccc2c3c1O[C@@H]1[C@H](OC)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314 2383187 HGPQAWTZLJXCTC-SIKVJHAASA-N 313.397 2.155 0 1 DEAF endogenous,in-man Cc1ccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)nc1 4925246 WXIVCGHIIZZHNO-UHFFFAOYSA-N 323.352 2.259 0 1 DEAF O=C(/N=c1\snc(O)n1Cc1ccccc1)c1ccccc1 29124557 JYMRCJPDXYGXOJ-MSUUIHNZSA-N 311.366 2.440 0 1 DEAF CN(C)CCNC(=O)C1=CC=C[C@@H]2Sc3ccccc3N[C@@H]12 27994602 WVKIQNAKRIDMAY-HOTGVXAUSA-N 315.442 2.115 0 1 DEAF F[C@H]1CN(C2CCOCC2)C[C@H]1OCc1nc2ccccc2[nH]1 2356743551 KSRBTWWPOMZKAL-XJKSGUPXSA-N 319.380 2.281 0 1 DEAF CC[C@@]12C[C@@H]3CC[C@@]45N(CC[C@]4(O)c4ccccc4N5[C@H]3O1)C2 2356804337 ABVZAIXFWDNWHU-CTXVOCDESA-N 312.413 2.415 0 1 DEAF CS(=O)(=O)Nc1ccc(Nc2ccc3n[nH]c(N)c3c2)cc1 63539298 YZHOOLPUTYUPEQ-UHFFFAOYSA-N 317.374 2.260 0 1 DEAF CCCCc1nc2nc(O)nc(O)c2cc1CCCC(=O)O 587561629 UHMRRPHIYOZSNC-UHFFFAOYSA-N 305.334 2.186 0 1 DEAF Cc1ccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c(F)c1 587146400 KOHMBMAYYFTIDB-UHFFFAOYSA-N 305.334 2.325 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cc(F)cnc1N)[C@@H](C2)C3=O 587429741 WOLFBXKNRNERLW-BONVTDFDSA-N 300.289 2.300 0 1 DEAF Cc1cncc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c12 586948822 LIQUOWNLKXZZJX-UHFFFAOYSA-N 316.386 2.229 0 1 DEAF COc1cc(C)ccc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587926362 XUFQJFPMFPSXDC-UHFFFAOYSA-N 317.370 2.194 0 1 DEAF NC(=O)c1cccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc12 586907720 JGWFRBHYTPIAIL-UHFFFAOYSA-N 307.309 2.300 0 1 DEAF Oc1nc(O)c2ccc(-c3cnn(-c4ccccc4F)c3)nc2n1 587368461 QHTOESKLPJRTFK-UHFFFAOYSA-N 323.287 2.428 0 1 DEAF CCn1c(=O)ccc2cnc(Nc3ccc(O)c(OC)c3)nc21 13835412 FHINTLXPUAAKTH-UHFFFAOYSA-N 312.329 2.269 0 1 DEAF COc1cccc(CCOCc2nc3ncccc3c(=O)[nH]2)c1 58590712 OEZTVPDZGOMXIC-UHFFFAOYSA-N 311.341 2.086 0 1 DEAF C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@@]2(C)O)[C@]1(C)CO 2356567010 CQVCJRAFQMGRDD-WUKGAEQZSA-N 310.434 2.178 0 1 DEAF CC(C)n1nc2c(cc1=O)CN(c1ncnc3ccccc13)CC2 78931434 NJENIVYKBIEACJ-UHFFFAOYSA-N 321.384 2.330 0 1 DEAF CCCCNC(=O)[C@@]1(C)OC(=O)[C@@H](CCc2ccccc2)C1=O 49851102 DOHVKBJOYCVAFG-KSSFIOAISA-N 317.385 2.036 0 1 DEAF CC(C)C[C@@H](Nc1ncc2ccc(=O)n(C(C)C)c2n1)C(=O)O 473125775 YHJBRZOVWBZYGH-GFCCVEGCSA-N 318.377 2.284 0 1 DEAF Nc1cncc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587253707 GYFDEKSUZRKVNK-UHFFFAOYSA-N 309.373 2.039 0 1 DEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(Br)c(C)c2[nH]1 587234455 GGMFYOFMTKGAHA-HTQZYQBOSA-N 308.179 2.483 0 1 DEAF COc1cncc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc12 586951359 XYLVQSVHRGBGAE-UHFFFAOYSA-N 318.358 2.005 0 1 DEAF O=[S@](Cc1nc2ccnc(Br)c2[nH]1)CC1CC1 586960725 XUGONVDOSFMMDG-KRWDZBQOSA-N 314.208 2.379 0 1 DEAF N[C@H](Cc1c(-c2ccccc2)[nH]c2c(C(=O)O)cccc12)C(=O)O 587638793 VNDAVRDVTBSFSS-CQSZACIVSA-N 324.336 2.488 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cnc4c(c1)ncn4C)[C@@H](C2)C3=O 587432570 QXRWEQWYIMJWMU-YVEFUNNKSA-N 321.336 2.466 0 1 DEAF O=C(NO)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655833 GEHIJQUMCCMKKQ-UHFFFAOYSA-N 317.251 2.289 0 1 DEAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2nc(Br)c[nH]c-2n1 587963787 SZCXLDAGXGMINJ-NKWVEPMBSA-N 309.167 2.225 0 1 DEAF CCOC(=O)[C@H](O)[C@@H](C)[C@@]1(C)NCCc2cc(C)c(F)cc21 962296395 GHGZCGWSLCEKMC-RGYTYGDFSA-N 309.381 2.055 0 1 DEAF COC1=C(Br)[C@]2(CC1)N[C@H]1Cc3c2ccnc3C1=O 963288450 BEKHHEHYIZIHJJ-LKFCYVNXSA-N 321.174 2.034 0 1 DEAF COc1ccc(NC(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)O)cc1OC 355140 MNOZCXRIMSCLGL-UNNXFLIFSA-N 319.357 2.389 0 1 DEAF CCOC(=O)c1c(C)[nH]c(C2=CSC(NC3CC3)=NN2)c1C 3349896 FSZXQFXLXWLIRR-UHFFFAOYSA-N 320.418 2.466 0 1 DEAF O=S1(=O)N=C(NC23C[C@@H]4CC2C[C@H](C4)C3)O[C@H]2CCCC[C@H]21 101690782 JIYNZBBFPKEXSA-LOBCMEDCSA-N 324.446 2.182 0 1 DEAF CC(C)(C)NC(=S)N1Cc2ccccc2-n2nncc2C1 61924142 BBWWVEKXZJSGIT-UHFFFAOYSA-N 301.419 2.256 0 3 DEAF CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 115734802 VZKPRNYGLKTGQY-FZMZJTMJSA-N 317.216 2.407 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1ccc(C(N)=O)cc1)[C@@H](C2)C3=O 587431556 HDKHDHCPSGEPOD-SUMWQHHRSA-N 309.321 2.283 0 1 DEAF CCOC(=O)[C@H](O)[C@@H](C)[C@]1(C)NCCc2cc(C)c(F)cc21 962296392 GHGZCGWSLCEKMC-JGFGOQIWSA-N 309.381 2.055 0 1 DEAF Cc1[nH]nc2c1[C@H](c1cccc(F)c1)c1c(O)nc(O)nc1O2 1772570276 MNUUHXNVRYPJAO-JTQLQIEISA-N 314.276 2.344 0 1 DEAF O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2CC3)S(=O)(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]12 169294183 ZBFAHGPVNZFJMD-QACCBJIKSA-N 304.411 2.146 0 1 DEAF N[C@H](Cc1cc(Cl)c(O)c(-c2cccc(O)c2)c1)C(=O)O 1857760735 YZYWPCADDOEMPM-CYBMUJFWSA-N 307.733 2.373 0 1 DEAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccs1 2356298567 LFYFJKVSXVECHL-AVGNSLFASA-N 314.476 2.147 0 1 DEAF C[C@@H]1CCCC[C@H]1NC(=O)c1cc2c(s1)CS(=O)(=O)C2 4437761 SEDQBKNTBHZJJA-MWLCHTKSSA-N 313.444 2.485 0 3 DEAF CNc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)s1 66102533 CSBMGTCSBDVFHI-UHFFFAOYSA-N 316.319 2.446 0 1 DEAF CCc1ccc(OCCCON2C(=N)NC(=N)NC2(C)C)cc1 45187560 RTJWFIZOCJJCDI-UHFFFAOYSA-N 319.409 2.050 0 1 DEAF CN1C(=O)[C@H](C(=O)NC(C)(C)C)[C@H]2C[C@@]1(C)Oc1ccccc12 227208544 GAAJQQSXBNBRKN-XAYKYTGQSA-N 316.401 2.272 0 1 DEAF O=CN/C=C/c1ccc(O)c(-c2cc(/C=C/NC=O)ccc2O)c1 238744301 VWGGETBJRXKRST-KQQUZDAGSA-N 324.336 2.198 0 1 DEAF O=S(=O)(Cc1nc2cc3c(cc2[nH]1)OCCO3)C1CCCC1 586924395 PRYPSNYBYUTRHK-UHFFFAOYSA-N 322.386 2.192 0 1 DEAF Cc1nc(NC(=O)n2nc3cc2Oc2ccc(F)cc2-3)no1 587875573 RGCHCHDBSGBEON-UHFFFAOYSA-N 301.237 2.567 0 1 DEAF Oc1cccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12 587127920 CWWQKRNAZKBOKN-UHFFFAOYSA-N 302.244 2.311 0 1 DEAF c1cc2nc(C3CC4(COC4)C3)[nH]c2cc1CN1CCOCC1 586915573 OBZNBTMXQONLEU-UHFFFAOYSA-N 313.401 2.289 0 1 DEAF Cc1ccc2nc(CN(C)S(=O)(=O)c3cccnc3)[nH]c2c1 586929613 YVJBEXWWXOPVHD-UHFFFAOYSA-N 316.386 2.087 0 1 DEAF Cc1cc2nc(C[C@H](O)CC(=O)O)[nH]c2cc1Br 586888515 IGUPUJKDUSSXRJ-ZETCQYMHSA-N 313.151 2.012 0 1 DEAF Cc1ccc(SCc2nc3c(O)nc(N)nc3[nH]2)c(C)c1 586964463 DIQUFHNWONRMQE-UHFFFAOYSA-N 301.375 2.550 0 1 DEAF Oc1ncnc2[nH]c(Cn3nc(C(F)(F)F)cc3C3CC3)nc12 587117681 IBRMGOPFNWBLRB-UHFFFAOYSA-N 324.266 2.200 0 1 DEAF BrC1=NC2=NN=C(c3cc4ccccc4o3)CN2N1 1857767609 HMGMQJVSXOUBAC-UHFFFAOYSA-N 318.134 2.078 0 1 DEAF CCCn1c(=O)c2c(nc(C3CCCC3)n2C)n(CCC)c1=O 12405385 IEKYXRLUXURDTP-UHFFFAOYSA-N 318.421 2.374 0 1 DEAF CC(=O)OC[C@@]1(C)c2c(c3c(C)c(O)ccc3oc2=O)O[C@H]1C 15257718 JOKCBIMYYFXQLD-HUTHGQBESA-N 318.325 2.409 0 1 DEAF biogenic CC[C@H]1C=C(C(=O)N[C@@]2(C(=O)O)C[C@H]2CC)[C@H]2CCC(=O)[C@H]2C1 59029497 FMGBNISRFNDECK-OQXSLNJDSA-N 319.401 2.308 0 1 DEAF COc1cc([C@H]2O[C@H]2COC(C)=O)ccc1OC(=O)C(C)C 15156616 IEDUZUDRIOHXNE-LSDHHAIUSA-N 308.330 2.260 0 1 DEAF biogenic O=C(O)c1cccc(N[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1 96939186 LOYGCJOVDMBLBZ-NEBZKDRISA-N 318.373 2.028 0 1 DEAF Oc1nccc(NC2CCNCC2)c1-c1nc2ccccc2[nH]1 653720600 LKKWCBMOOMXUSS-UHFFFAOYSA-N 309.373 2.494 0 1 DEAF Nc1cccc(-c2ccc3oc(N4CCOCC4)nc(=O)c3c2)c1 653687110 RFINHFFEBKEEHW-UHFFFAOYSA-N 323.352 2.274 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1CCS(C)(=O)=O 587873187 WLXMYVJSKPIKEW-UHFFFAOYSA-N 312.366 2.133 0 1 DEAF COC[C@@]1(c2ccccn2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437405 ZPQZMPNVBIUMFJ-FZKQIMNGSA-N 311.337 2.380 0 1 DEAF Nc1cc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2cc1N 587043901 OSTVYACGLRIBFJ-UHFFFAOYSA-N 311.370 2.439 0 1 DEAF Nc1cc2nc(CSc3nnc(S)s3)[nH]c2cc1N 587024439 AHYWPIDLPXXTTR-UHFFFAOYSA-N 310.433 2.160 0 1 DEAF O[C@@]1(c2ccc(Br)cc2)CN2CCCC[C@@H]2CO1 169315915 CIVRBBGRLFBGIF-KGLIPLIRSA-N 312.207 2.479 0 1 DEAF CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)c3ccccc3)C[C@@H]1N2C 207324807 DLIFIQGFJYIOIZ-LVQVYYBASA-N 303.358 2.010 0 1 DEAF COc1cc2ncnc(N3CCC(CCN)CC3)c2cc1OC 34188023 RXPZCNOBZFXSDR-UHFFFAOYSA-N 316.405 2.212 0 1 DEAF NCCCCCN1C(=O)C[C@@]2(CCCc3ccccc32)C1=O 27562777 VAAVNUJVSGGTSF-GOSISDBHSA-N 300.402 2.149 0 1 DEAF CN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1ccccc1 26580282 KNKXKVUFAHAVOL-HDICACEKSA-N 322.408 2.139 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45c6cccc(OC)c6N[C@@H]4[C@H]2C[C@H]1[C@H]3[C@H]5O 2356521672 HTETYMBEAKZXSG-CCLMZATDSA-N 324.424 2.141 0 1 DEAF COc1ccc2ccc(=O)oc2c1C[C@@H](OC(C)=O)C(C)(C)O 13334684 ACUXTFUJXCOKNG-CQSZACIVSA-N 320.341 2.047 0 1 DEAF biogenic O=S(=O)(C[C@@H]1NCc2cc(F)ccc21)NCc1ccccc1 96020255 YPXREYDAJJXHOX-INIZCTEOSA-N 320.389 2.090 0 3 DEAF COc1cc(NS(=O)(=O)c2cccnc2)c2ncccc2c1 141816672 BJFQPVHTQCRBRY-UHFFFAOYSA-N 315.354 2.439 0 1 DEAF CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2 253680062 ANWXKCAWLVVCJP-XYJRDEOASA-N 313.419 2.004 0 1 DEAF C[C@@H]1CC(=O)N[C@@H]2C[C@@H](NC(=O)c3ccccc3F)CC[C@@H]12 618012045 SOMIAZRJTPIWTR-OXJKWZBOSA-N 304.365 2.249 0 1 DEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CC(CO)C2 587607930 IWLXGBDLZXGAOK-AAEPOTHZSA-N 312.321 2.495 0 1 DEAF COc1cccc(CCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1 587929933 ASEYYGHKXCOUBL-UHFFFAOYSA-N 303.753 2.164 0 1 DEAF COC(=O)[C@H]1CC(OC)=C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587402540 FCLZGXVCVQJCJW-SJKOYZFVSA-N 317.341 2.004 0 1 DEAF CCn1nc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1C 587653567 YPCCNYDBJNGRHK-UHFFFAOYSA-N 316.748 2.263 0 1 DEAF CN1C=C[C@@]2(NC[C@H]3CC(=O)N(C)c4cccc2c43)C(Cl)=C1 963032819 TVBBIBVWNYVTSU-DIFFPNOSSA-N 315.804 2.475 0 1 DEAF Fc1cccc(Cn2cc(NCCN3CCCCC3)nn2)c1 209669388 IASGPWUGLFJLOL-UHFFFAOYSA-N 303.385 2.363 0 1 DEAF NS(=O)(=O)Oc1ccc2c(=O)c(C3CCCCC3)coc2c1 13491337 GCOKFGTXAKNBIC-UHFFFAOYSA-N 323.370 2.423 0 1 DEAF O=C1c2ccccc2[C@@]2(O)c3cc4ccccc4cc3O[C@@]12O 1625523 SXPWFHCPILFFNY-MOPGFXCFSA-N 304.301 2.353 0 1 DEAF CO[C@H]1CCN(C)[C@@]23CC(C)=C[C@@H](Cc4nc(O)ccc42)[C@H]13 2356433901 YJQCCPULUOYKEZ-HZCDGDGTSA-N 300.402 2.472 0 1 DEAF COC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1 101682896 AJFDBHJWPGNNPF-AOOOYVTPSA-N 314.349 2.147 0 1 DEAF CCc1[nH]c(=O)[nH]c1C(=O)c1ccc(-n2ccnc2CC)cc1 28258856 HIPDDESJMOLKPG-UHFFFAOYSA-N 310.357 2.245 0 1 DEAF O=C(Nc1ccc([C@H]2CCNC2)cc1)c1cnc(Cl)cn1 117726557 KBECWDSFYCOIGS-NSHDSACASA-N 302.765 2.459 0 1 DEAF COc1cc(OC)c2c(c1)O[C@@H](c1ccccc1)[C@H](O)C2=O 14806574 RAEBFGPECBAEAA-SJORKVTESA-N 300.310 2.381 0 1 DEAF biogenic CCN(C[C@@H]1N[C@H](CO)[C@@H]1c1ccccc1)C(=O)c1ccccc1 95895373 HIPMYJDZQNBCEJ-IPMKNSEASA-N 324.424 2.265 0 1 DEAF NC(=O)c1nnc2c3ccccc3c(Oc3ccccc3F)nn12 653708476 NNDBALCZZGTPOO-UHFFFAOYSA-N 323.287 2.308 0 1 DEAF O=C1C[C@]2(CC[C@@H](C(=O)O)NC2)Oc2c1ccc1c2CCCC1 587521634 CRNMZVFHWWWVJH-KSSFIOAISA-N 315.369 2.106 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1c(N)ncnc1Cl)[C@@H](C2)C3=O 587422798 UTGUYWRNZQUUPB-ISVAXAHUSA-N 317.732 2.210 0 1 DEAF Cc1ccc(/C=C/S(N)(=O)=O)cc1C(=O)c1ccccc1 13438151 UJXJXKNZLMNXGG-MDZDMXLPSA-N 301.367 2.485 0 1 DEAF O=C1CCCN1c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167560754 NGUPYQTYOPNTLK-UHFFFAOYSA-N 323.396 2.366 0 1 DEAF O=C1c2ccccc2[C@]2(O)c3cc4ccccc4cc3O[C@@]12O 1625525 SXPWFHCPILFFNY-OALUTQOASA-N 304.301 2.353 0 1 DEAF CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@H](C)[C@@H]3CCC(=O)[C@@]31C)OC(=O)[C@@H]2C 2356472324 SLDGZDXXRTZQAQ-KAFOAOPZSA-N 308.374 2.121 0 1 DEAF CC(C)N1CCN(Cc2cc3ccccc3[nH]2)C[C@@H]1CCO 20994842 ABQSBEOHNFBWHM-KRWDZBQOSA-N 301.434 2.445 0 3 DEAF COc1ccc2c(OC)c3c(nc2c1OC)OC(C)(C)[C@@H](O)C3 15252849 BGCOBBAEYCPRSW-LBPRGKRZSA-N 319.357 2.335 0 1 DEAF biogenic CN1c2ccccc2C(C(=O)NCCC(=O)O)c2ccccc21 87528851 DGWZJMOFKVMECV-UHFFFAOYSA-N 310.353 2.491 0 1 DEAF in-vitro CCCn1c(=O)c(NCc2ccsc2)c2n(c1=O)[C@H](C)CN2 82211226 NAJUQOURDHZXQB-SNVBAGLBSA-N 320.418 2.080 0 1 DEAF CCCc1c(O)ccc2c1OC1(CCS(=O)(=O)CC1)CC2=O 587489828 DPCWZBRDKKRLDD-UHFFFAOYSA-N 324.398 2.257 0 1 DEAF NC(=O)c1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c1 587124280 MKZFMJYHWXEUDQ-UHFFFAOYSA-N 318.283 2.368 0 1 DEAF COc1ccc(Cc2nc3c(O)nc(S)nc3[nH]2)c(F)c1 587150099 ZFFGZESOQABAEC-UHFFFAOYSA-N 306.322 2.086 0 1 DEAF C[C@]1([C@@H]2C[C@H]3CC[C@H]2O3)N[C@H](C(=O)O)Cc2cc(F)ccc21 962925500 VMZLNROTCDHBPT-AQFIFQLPSA-N 305.349 2.207 0 1 DEAF CCCc1cc(N2C[C@@H](CNC(C)=O)OC2=O)ccc1C(C)=O 11524872 RHBBLIWHPXNREW-OAHLLOKOSA-N 318.373 2.303 0 1 DEAF COc1ccc(-c2no[n+]([O-])c2CN2CCC(C)CC2)cc1 1857642950 RDGHGOJJVGSLAC-UHFFFAOYSA-N 303.362 2.216 0 1 DEAF CC(C)(CO)CNC(=O)[C@]1(C)CON=C1c1cccc(Cl)c1 772427 OPLWKPVZUYRCTL-MRXNPFEDSA-N 324.808 2.215 0 1 DEAF O=CN1CCN(C(=O)c2ccc(Cl)cc2Cl)C1=S 1655239 TZMXUZJMWWWEGL-UHFFFAOYSA-N 303.170 2.193 0 1 DEAF COc1cccc(Oc2ccc(NC(=O)[C@@](C)(N)CO)cc2)c1 38207770 MVCQCKJWYGONEJ-KRWDZBQOSA-N 316.357 2.136 0 1 DEAF CC1=C2CC[C@@]34C[C@@](O)(CC[C@]3(C)[C@@H]2CCC1)[C@@](O)(CO)C4=O 95919178 AZSNSCUFQGFCLR-GYFISPQKSA-N 320.429 2.111 0 1 DEAF biogenic,in-vitro O=C(Nc1ccccc1)OCc1cc(OC[C@@H]2CCN2)on1 95553193 LRAKKOBBQWUEQH-LBPRGKRZSA-N 303.318 2.164 0 1 DEAF NS(=O)(=O)c1ccc(-c2ccc(Cn3cccn3)cc2)cc1 653689012 ISHVKZQPCLEIEP-UHFFFAOYSA-N 313.382 2.246 0 1 DEAF CCCc1c(O)ccc2c1O[C@@]1(CC(=O)NC[C@H]1C)CC2=O 587487361 VJGRCUJSXMQJPT-BMLIUANNSA-N 303.358 2.205 0 1 DEAF Ic1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1 5933590 HFZMLKBIAFLYRM-UTLUCORTSA-N 300.143 2.294 0 1 DEAF COc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc(O)ccc1O)O2 14643439 OKLFAIHKOAWGQC-LBPRGKRZSA-N 318.281 2.224 0 1 DEAF biogenic CCOC(=O)C1=C(C)N(C)C(=S)N(C)[C@H]1c1cccc(O)c1 1857640654 UCSAWEVZVGYKOG-AWEZNQCLSA-N 320.414 2.433 0 1 DEAF COC(=N)c1nc2ccc3ncn(C4CC4)c(=O)c3c2s1 1857649620 YJGOBAYVKWEVDD-UHFFFAOYSA-N 300.343 2.313 0 1 DEAF CC[C@](C)(C(=O)NC1CCCC1)N(C)C(=O)c1ccccn1 246454 PPZMTRJMOOTVMR-QGZVFWFLSA-N 303.406 2.381 0 3 DEAF O=C(O)[C@]1(c2cc3ccccc3[nH]2)COCC=C2CNCC[C@@H]21 2356353397 NCJBMKOLGAKGTI-KBXCAEBGSA-N 312.369 2.056 0 1 DEAF COc1ccc(C)cc1NC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 101706909 XKAKQQOHKFSFDM-FKGLVLAHSA-N 301.342 2.465 0 1 DEAF CCOC(=O)N1CCC[C@](OC(C)=O)(c2ccccc2)C1=O 26169329 IDBPLKKPHXFJLE-INIZCTEOSA-N 305.330 2.224 0 1 DEAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@H]1C=CC(=O)O1 100648130 USMLAOXPTZITDG-IQRRUJBNSA-N 313.397 2.398 0 1 DEAF OCCOCn1c(Sc2ccccc2)cc(=S)nc1O 29204198 IDIQGQWREZQCAO-UHFFFAOYSA-N 310.400 2.436 0 1 DEAF COC(=O)c1ccccc1NC(=O)NC1C[C@@H]2CC[C@H](C1)N2C 29567606 VGUPPYSCZBVZGX-YHWZYXNKSA-N 317.389 2.220 0 1 DEAF COC(=O)CCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O 26025484 SMINXZWOXFIYFV-HQQGHWSLSA-N 311.378 2.241 0 1 DEAF O=C(N[C@H]1CNC1=O)OCc1ccc(OC2CCCCC2)cc1 219335786 MOJQOEPYFWRNBJ-HNNXBMFYSA-N 318.373 2.123 0 1 DEAF CN1CCN(c2cc(SCc3ccccc3)nc(N)n2)CC1 45351065 DMUWOZJSJMBTIM-UHFFFAOYSA-N 315.446 2.103 0 1 DEAF CC(C)(O)CCc1cc(C(=O)O)cc(CCC(C)(C)O)c1O 238772107 QAIAOJWYLOSDMU-UHFFFAOYSA-N 310.390 2.497 0 1 DEAF CN1C(=O)C(=O)c2c1ccc1c2[C@H](CC(=O)O)Oc2ccccc2-1 299868018 ZFGIRTDOCKQENX-ZDUSSCGKSA-N 323.304 2.421 0 1 DEAF NS(=O)(=O)c1ccc2nc(/C=C/c3ccsc3)[nH]c2c1 587025095 GNDZWACAGSQJPJ-DAFODLJHSA-N 305.384 2.442 0 1 DEAF COC(=O)c1ccc2nc([C@@H](N)c3ccsc3)[nH]c2c1OC 587026264 WGIKNPFBEMNNEI-NSHDSACASA-N 317.370 2.468 0 1 DEAF CCOC(=O)C(F)(F)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587380200 CCWGBFUJRVIEIA-CQSZACIVSA-N 313.300 2.500 0 1 DEAF CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1cccc(F)c1 12478938 BEIVWJIOYNJIPM-HNNXBMFYSA-N 315.410 2.402 0 3 DEAF CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1cc(C)ccc1C2=O 13737656 DHAQHPQWIZMARH-UHFFFAOYSA-N 315.350 2.331 0 1 DEAF CCCCCCC1=NOC[C@@]1(C)C(=O)N1CC[C@@H](NC(C)=O)C1 4216308 QADTYKXYJQAMRQ-RHSMWYFYSA-N 323.437 2.086 0 1 DEAF CC(C)=C[C@@H]([C@@H](O)c1ccccc1)S(=O)(=O)c1nccn1C 6244550 CFEOWPZPPTTXTC-GJZGRUSLSA-N 320.414 2.262 0 1 DEAF Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccco2)s1 66101828 QOGYJLKVYJQGDK-UHFFFAOYSA-N 312.243 2.048 0 1 DEAF O=C(c1ccc([C@H]2CCCN2)s1)N1CCN2CCC1CC2 23312093 VLMVMBLYJIYBFN-CYBMUJFWSA-N 305.447 2.093 0 1 DEAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)[C@@H](OC)C2=O 2356688097 LYMBVZZATPTWFW-SJORKVTESA-N 316.309 2.438 0 1 DEAF CCCNC(=S)[P@](=O)(O)[C@@H](N)CCc1ccccc1 49068646 FRSDRISVCNEQKR-GFCCVEGCSA-N 300.364 2.459 0 1 DEAF COc1nccc2[nH]nc(-c3ccc(S(C)(=O)=O)cc3)c12 146694619 HDOKXZSOMQIRPE-UHFFFAOYSA-N 303.343 2.037 0 1 DEAF N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)O 98209304 FXTZKZFWIYSHRP-SQNIBIBYSA-N 313.397 2.251 0 1 DEAF in-vitro CCCc1c(O)ccc2c1O[C@]1(CC(=O)NC[C@@H]1C)CC2=O 587487364 VJGRCUJSXMQJPT-BTDLBPIBSA-N 303.358 2.205 0 1 DEAF CCCS(=O)(=O)N1CCC(c2nc3cccc(O)c3[nH]2)CC1 586953194 QUPPNDUOQPQNTD-UHFFFAOYSA-N 323.418 2.188 0 1 DEAF O=C1c2ccccc2CC[C@@H]1c1ccc2c(O)nc(O)nc2n1 587562286 VABPPEPLYGBCJP-LLVKDONJSA-N 307.309 2.349 0 1 DEAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2ccc(O)cc2F)N1 962915231 BAWTYJZWAWHCIS-DZGCQCFKSA-N 305.280 2.359 0 1 DEAF CC1=C[C@]2(NCCc3c(C)ccnc32)C(C(=O)O)=CN1C1CC1 963064724 CGWHWQFOFLRHPN-SFHVURJKSA-N 311.385 2.081 0 1 DEAF NS(=O)(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1 13086460 NBSRUZQXRUNPNY-UHFFFAOYSA-N 321.314 2.153 0 1 DEAF CCOC(=O)[C@H](C)NC(=O)NC12C[C@@H]3C[C@@H](CC(F)(C3)C1)C2 18284766 ZOSXNGVOBGGWPY-FFYRGOOMSA-N 312.385 2.298 0 1 DEAF O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1ccccn1 429311 KEFLCBOCOHBRES-UHFFFAOYSA-N 320.308 2.176 0 1 DEAF CC(=O)O[C@]1(C)C[C@@H]2OC(=O)C(C)=C2CCC(C)=CC[C@H]1O 2356677315 OVGYDOMDHGXNRX-ZMSDIMECSA-N 308.374 2.431 0 1 DEAF CC(C)CCNc1nccn(-c2ccc3c(c2)OCO3)c1=O 35426887 UDPADSCCPXCRSH-UHFFFAOYSA-N 301.346 2.419 0 1 DEAF c1ccc(OC[C@H]2CC[C@@H]3CN(c4ncccn4)CCN3C2)cc1 36216603 IAMSHZCIGNPBQZ-DLBZAZTESA-N 324.428 2.456 0 1 DEAF CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@@H](C)C[C@@]34[C@@H]1CCCN3CCC[C@H]24 33831176 DQWOXVBLNUYKHM-HYCKJCJPSA-N 307.434 2.200 0 1 DEAF CO[C@H]1CCC[C@@H](C)OC(=O)c2c(O)cc(O)cc2CC(=O)C1 15274354 FALVZFIZJLIGBM-YGRLFVJLSA-N 322.357 2.344 0 1 DEAF biogenic C[C@@H](Nc1nc2nonc2[nH]c1=O)C12CC3CC(CC(C3)C1)C2 1911573410 YKEAGFIXRUSRHP-KYKKZPFNSA-N 315.377 2.323 0 1 DEAF CCCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)C[C@H](CC)N2 82207810 JBPHVZDDYWUHFL-LBPRGKRZSA-N 322.453 2.472 0 1 DEAF CCCN1CC[C@@H]2OC[C@H](C(=O)Nc3cccnc3)C[C@@H]2C1 96066046 YYKPQFTXGCNVST-FMKPAKJESA-N 303.406 2.157 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cnc4c(c1)ncn4C)[C@@H](C2)C3=O 587432569 QXRWEQWYIMJWMU-SJCJKPOMSA-N 321.336 2.466 0 1 DEAF COc1cc(OC)c2[nH]c(-c3nc(Cl)cnc3N)nc2c1 587086464 LBBJOWQKGVSVRV-UHFFFAOYSA-N 305.725 2.273 0 1 DEAF COc1cc(-c2ccccc2C(F)(F)F)nn1C1=NCCN1 587863988 VIGHQUOEKKADFV-UHFFFAOYSA-N 310.279 2.385 0 1 DEAF CC(C)c1nn(C)c2c1[C@](c1cccs1)([C@@H](C)O)NCC2 962913231 BPLVXVQVFBGPMJ-BDJLRTHQSA-N 305.447 2.375 0 1 DEAF c1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ccc2c1 1772620957 KLCVWZMJNQGSJE-SFHVURJKSA-N 308.385 2.497 0 1 DEAF CCCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 14953370 LJPDFKRYOKWXMQ-WBVHZDCISA-N 322.474 2.420 0 1 DEAF in-vitro O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1c1cc(Cl)ccn1)[C@@H]1C[C@H]31 169364147 IECYGRFBGDRNKP-JFZYHPACSA-N 300.745 2.293 0 1 DEAF COc1cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3)cc(OC)c1OC 13407492 MHMGNLHYGAYVJJ-FUNVUKJBSA-N 321.373 2.152 0 1 DEAF biogenic COc1ccnc(C[S@](=O)c2nc3c(F)cccc3[nH]2)c1 13603890 WYWZRXAYFXMLLI-OAQYLSRUSA-N 305.334 2.413 0 1 DEAF O=S(=O)(CCC(F)=C(F)F)c1nnnn1C1CCCCC1 13815211 XJMLDRQJXNDSLN-UHFFFAOYSA-N 324.328 2.420 0 1 DEAF O=[S@](/C=C\c1ccc2no[n+]([O-])c2c1)c1ccc(F)cc1 45245283 LRCWZPPNHFPFNB-NJRZHNRPSA-N 304.302 2.379 0 1 DEAF Cc1nnc(-n2c(C)nn(-c3ccc(Cl)cc3)c2=O)s1 103280870 YJCIQECEBQKJLL-UHFFFAOYSA-N 307.766 2.145 0 1 DEAF CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccc(O)cc1 103639684 FGEWXTJMPQRQBT-BSHRGCEOSA-N 300.318 2.485 0 1 DEAF NS(=O)(=O)Cc1ccc(-c2nc3nccc(Cl)c3[nH]2)cc1 586929302 ARAYOGOHYHWPAQ-UHFFFAOYSA-N 322.777 2.067 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccn1CC(=O)O)O2 587391687 TZZRIPOUULNXIP-CQSZACIVSA-N 300.314 2.170 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(C)(C)CS(=O)(=O)C1)O2 587409976 KCSWEHJKRBTBED-MRXNPFEDSA-N 323.414 2.126 0 1 DEAF Oc1nc(O)c2cc3c(nc2n1)[C@H](Cn1ccnc1)CCCC3 587558063 ONNDQYWLNIKKMY-NSHDSACASA-N 311.345 2.143 0 1 DEAF Cc1cccc2c1N(C)C(=O)[C@]21NCCc2nc3ccccn3c21 962986337 SQHYAYVARQPQTB-IBGZPJMESA-N 318.380 2.008 0 1 DEAF COc1cc([C@@H]2COc3ccc(CO)cc3[C@@H]2O)ccc1O 2356618279 LRSHXCBPHBAELZ-GUYCJALGSA-N 302.326 2.103 0 1 DEAF C[C@]1(C(=O)NCc2ccccc2N)CON=C1c1ccccc1 767830 LPUALAWZGDDSAJ-SFHVURJKSA-N 309.369 2.326 0 1 DEAF Cc1ccc2c(c1)=C(c1ccncc1)NN=C(c1ccccc1)N=2 103883781 CPBAMMNAVSCAOM-UHFFFAOYSA-N 312.376 2.131 0 3 DEAF c1n[nH]cc1-c1nnc(N2CCC(N3CCCCC3)CC2)s1 66258256 RPCFJVPSSRRMRE-UHFFFAOYSA-N 318.450 2.383 0 1 DEAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)NC(C)C 73388079 QOMOGWIWTFYRRF-HNNXBMFYSA-N 315.373 2.186 0 1 DEAF CCN(CC)C(=O)C1=NO[C@@H](CCCC[C@H]2CCC(=O)O2)C1 40976524 UVNZUNBCNJNAFZ-STQMWFEESA-N 310.394 2.266 0 1 DEAF COC(=O)CCCCc1cccc(C(=O)OC)c1OC(C)=O 42989121 FHLNBZXLAZPABN-UHFFFAOYSA-N 308.330 2.284 0 1 DEAF O=c1cc(-c2ccc(O)cc2O)oc2c(CCO)c(O)ccc12 238772115 VOECPPUUAKTIPL-UHFFFAOYSA-N 314.293 2.112 0 1 DEAF COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3CN(C)C[C@@H]3C2)c1 299822466 NYGXGWNSUDZHOQ-SCNOPHJPSA-N 301.434 2.219 0 1 DEAF COc1cc2c3c(c1)O[C@@](C)(C1(C)COCOC1)[C@@H](C2)C3=O 587449305 AYMIOAGFAPULQM-YVEFUNNKSA-N 304.342 2.212 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@H]2[C@@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]1[C@H]5C(=O)[C@H]42 587407925 LXFNVVBZTPGUNE-SUAIFSHSSA-N 321.376 2.238 0 1 DEAF COc1ccc(Cn2cnc3c2[C@@H](OC)N(C)N(C)C=N3)cc1 13559504 JILHXELUCZSNFG-MRXNPFEDSA-N 315.377 2.037 0 1 DEAF CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)CN 169356449 MLQFOQMDDVMMNK-KYJSFNMBSA-N 302.418 2.182 0 1 DEAF C[C@@H]1CC(=O)NN=C1c1ccc(I)cc1 205899703 XWOMTTOIGDQNSS-SSDOTTSWSA-N 314.126 2.151 0 1 DEAF N#CN1C[C@H]2[C@@H](C1)OCCN2c1ccc(-c2ccccc2)cn1 1857613038 GKUCDXCOHJKRQW-DLBZAZTESA-N 306.369 2.119 0 1 DEAF COc1ccccc1CN=c1nc2sc(C)nc2c(N)[nH]1 1857753138 QFOUQHHFGBJWPI-UHFFFAOYSA-N 301.375 2.020 0 1 DEAF COc1cccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1 3814974 NBUSWHDRSYSCKC-UHFFFAOYSA-N 324.388 2.143 0 1 DEAF CC[C@@H]1CCC(=O)N1CC(=O)NCCCN1[C@@H](C)CCC[C@@H]1C 27752772 SIRLKKACYJYWPS-HRCADAONSA-N 323.481 2.157 0 1 DEAF COc1cnc2nc(-c3ccc([S@@](C)=O)cc3OC)[nH]c2c1 26295687 IPCQRXAANJQFOM-QFIPXVFZSA-N 317.370 2.380 0 1 DEAF CC(=O)N(C)c1cccc(-n2cnc3c(Cl)ncnc32)c1 73198147 GCCSSOHFIZLJLS-UHFFFAOYSA-N 301.737 2.452 0 1 DEAF CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)c3ccc(C)cc3)C[C@H]1N2C 253638671 NTZOZKDURVROTI-QBPKDAKJSA-N 317.385 2.319 0 1 DEAF c1cc(-c2nc(N3CCOCC3)c3cccn3n2)c2cn[nH]c2c1 474606080 HEVVHPWXPLRQTD-UHFFFAOYSA-N 320.356 2.109 0 1 DEAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CO 587862694 WCNISJOOEDRBEW-UHFFFAOYSA-N 300.236 2.210 0 1 DEAF N[C@H](Cc1cscn1)c1nc2ccnc(Br)c2[nH]1 587027969 JXKFJEXXXOWRHC-SSDOTTSWSA-N 324.207 2.419 0 1 DEAF Oc1ncnc2[nH]c([C@H]3CS[C@@H](Cc4ccccc4)N3)nc12 587041608 NVBBOPPAEYQRMV-MNOVXSKESA-N 313.386 2.005 0 1 DEAF O=C(c1ccccc1)n1nc(O)n(-c2ccc(Cl)cc2)c1=O 1648824 GEZMVUGKLDZIRR-UHFFFAOYSA-N 315.716 2.082 0 1 DEAF Cn1c2c(c3ccccc31)C(=O)[C@H](CNCc1ncc[nH]1)CC2 27737645 MFBXSLCCQGKTOX-LBPRGKRZSA-N 308.385 2.436 0 1 DEAF CC(=O)S[C@H](C)C(=O)N1Cc2ccccc2C[C@@]1(C)C(=O)O 27871235 VMOXTPQKGHEVEK-HWPZZCPQSA-N 321.398 2.083 0 1 DEAF CCOC(=O)[C@@]1(C)CCCN1C(=O)c1ccc(OC)c(OC)c1 61895314 BWNFLSHQTVYVKQ-QGZVFWFLSA-N 321.373 2.262 0 3 DEAF CN1C(=N)N[C@](c2cccc(-c3cncc(F)c3)c2)(C2CC2)C1=O 35929929 SYCWNJCJKWUGNM-SFHVURJKSA-N 324.359 2.489 0 1 DEAF CCCN1CCN(c2ccc(C(=O)CCN(C)C)cc2)CC1 42922916 UZWGWBJCEHEZMV-UHFFFAOYSA-N 303.450 2.353 0 1 DEAF CC[C@H](CO)Nc1nc(NCC2CC2)c2ncn(C(C)C)c2n1 95561884 YKVSELNZSIXKMV-GFCCVEGCSA-N 318.425 2.412 0 1 DEAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cc(N)ncc2[nH]1 587040348 NFRHKISHZBJTME-JTQLQIEISA-N 321.406 2.523 0 1 DEAF Nc1ncc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc2n1 587068330 QVEHNMXSXBMYBJ-UHFFFAOYSA-N 311.736 2.646 0 1 DEAF Oc1nc(O)c2ccc(/C=C/c3ccc4c(c3)OCO4)nc2n1 587563253 QLSOGXXIWILKGX-HNQUOIGGSA-N 309.281 2.335 0 1 DEAF COC(=O)c1ccc2nc(-c3cc(N)c(N)cc3F)[nH]c2c1 587137427 ZQLREPDJMGNKPF-UHFFFAOYSA-N 300.293 2.320 0 1 DEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CO)C1CC1 587605990 COUUZJGSICCKCG-YJBOKZPZSA-N 312.321 2.495 0 1 DEAF COc1cccc([C@@]2(C)NCCc3nc4ccccn4c32)c1N 962989205 ZJVHWWMWIADBHI-GOSISDBHSA-N 308.385 2.334 0 1 DEAF O=C(C(=S)N1CCOCC1)c1ccccc1Br 1772637391 RJPIVAYJFAQBOA-UHFFFAOYSA-N 314.204 2.291 0 1 DEAF CNCCN1CC(OCc2cccc(OC(F)(F)F)c2)C1 1772635502 AGYGNKYCFCWUIF-UHFFFAOYSA-N 304.312 2.005 0 1 DEAF COc1cccc2c1CCN(C1C[C@@H]3CC[C@H](C1)N3C)C2=O 13832775 KNIJHRVMPDLGPF-PBWFPOADSA-N 300.402 2.319 0 1 DEAF CCN(CC)c1c(C)n(-c2ccccc2)c(=O)n(CC)c1=O 3624189 NLGFLXKEBMNEDE-UHFFFAOYSA-N 301.390 2.174 0 1 DEAF O=C(CCCN1C(=O)CSc2ncccc21)NC1CCCC1 6802635 LYSINMZCDSZWFP-UHFFFAOYSA-N 319.430 2.359 0 1 DEAF C[C@@H]1CC[C@@H](C(=O)O)N[C@@H]1c1cccc(N2CCCC2=O)c1 7992008 PCKBVVQCIBVNRH-WPGHFRTFSA-N 302.374 2.327 0 1 DEAF CC1=C[C@H](c2ccccc2)NC(=S)N1CN1CCOCC1 101917351 NHBNXBYXYBXGML-OAHLLOKOSA-N 303.431 2.111 0 1 DEAF CCCn1c(=O)[nH]c2c(cnn2-c2cccc(Cl)c2)c1=N 100651755 MPQGFCSLKDXLFV-UHFFFAOYSA-N 303.753 2.058 0 1 DEAF C[C@@H](C1CC1)[C@@](O)(Cn1[nH]cnc1=O)c1ccc(Cl)cc1 2356848091 PCNSTTQWJVIKMC-BONVTDFDSA-N 307.781 2.159 0 1 DEAF NC1CCN(Cc2ccn3ncnc(Nc4ccccc4)c23)CC1 66260066 JPKXJWBKGYESKN-UHFFFAOYSA-N 322.416 2.396 0 1 DEAF COCCNC(=O)[C@@H]1CCCN(C(=O)c2sccc2C)CC1 61895527 IUJYSHCSYVVGOU-CYBMUJFWSA-N 324.446 2.061 0 3 DEAF Nc1nc2c(s1)CCc1cccc(OCP(=O)(O)O)c1-2 45245876 SBRMRNDKFIZYMI-UHFFFAOYSA-N 312.287 2.005 0 1 DEAF CO[C@@]1(C2=NCCN2)COc2cccc(-c3ccccc3)c2O1 45506014 TVDZYHOTHAFPBR-SFHVURJKSA-N 310.353 2.469 0 1 DEAF CCOc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2F)nc1 149921766 VOVKYXUPYGFRDC-HNNXBMFYSA-N 318.352 2.419 0 1 DEAF C[C@@H](O)CNCC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1 140310967 IXUUMPVRBNLUMZ-QRWLVFNGSA-N 324.424 2.131 0 1 DEAF CO[C@@H]1OC[C@]2(O)[C@H](OC(C)=O)[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@@]123 257562928 VFJHHENNFQFTOV-BPGHSCTKSA-N 324.417 2.114 0 1 DEAF endogenous,in-man O=C(NC1CC1)N1CC[C@@H](OCC2CC2)[C@@H]1Cc1cccnc1 299843779 YABVJHHLGVUGKS-DLBZAZTESA-N 315.417 2.366 0 1 DEAF CCCC[C@H](C(=O)OCC)c1ccc2c(O)nc(O)nc2n1 587559486 JCPAEMHNLGYLFF-VIFPVBQESA-N 305.334 2.273 0 1 DEAF CC[C@H](O)c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1 586901289 SDMFCRZBBGVCNA-ZDUSSCGKSA-N 311.407 2.037 0 1 DEAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cncc(C)c2[nH]1 587231774 QJEUQRABDVQPDX-CHWSQXEVSA-N 316.405 2.303 0 1 DEAF Nc1nnc(CS(=O)(=O)/C=C\c2ccc(Cl)cc2)s1 1772574516 SMBCGTNQRLVNGC-WAYWQWQTSA-N 315.807 2.359 0 1 DEAF CC1=C(C(=O)OCC(F)(F)F)[C@H](c2ccoc2)NC(=O)N1 1857540530 QJQPDNDVTDVUHM-VIFPVBQESA-N 304.224 2.013 0 1 DEAF COc1cc2ncc(N[C@@H]3C[C@H]4C[C@@H]3C[C@H]4O)nc2cc1OC 25820 FIQQIMWSRXTHTA-ZHSDAYTOSA-N 315.373 2.218 0 1 DEAF CCOCn1c(C)c(CNc2c(C)cccc2C)c(=O)[nH]c1=O 28866812 NUBMPGIGCPNLLC-UHFFFAOYSA-N 317.389 2.068 0 1 DEAF CCCCNc1ncc(-c2ccccn2)c(N2CCNCC2)n1 103242178 RTCOZPJVISFGRP-UHFFFAOYSA-N 312.421 2.160 0 1 DEAF CO[C@@H]1C=C[C@@H]2C=CN3C[C@H](O)c4cc5c(cc4[C@@]23C1)OCO5 2356531601 FXRJGVXSWOZORB-ZLHQLQKESA-N 313.353 2.078 0 1 DEAF CC(C)c1cc(CN2CCN(C3CCCC3)[C@@H](CCO)C2)n[nH]1 22926522 RTJUEJCQVODECS-KRWDZBQOSA-N 320.481 2.344 0 3 DEAF CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CC)CCN2C(=O)CN 36215542 MLQFOQMDDVMMNK-YXJHDRRASA-N 302.418 2.182 0 1 DEAF COc1c(C(=O)N[C@H]2CCN3CCC[C@@H]2C3)ccc(N)c1Cl 33858315 YFUAYKVMQVBSNG-MFKMUULPSA-N 323.824 2.145 0 1 DEAF investigational Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3cccc(Cl)c3c2n1 73170163 DNHKUTPYKNKPKP-YUMQZZPRSA-N 315.764 2.162 0 1 DEAF O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCNCC2 40954086 VHZRORPQUNCOCZ-UHFFFAOYSA-N 302.399 2.176 0 1 DEAF Cc1cccc(NC(=O)c2c(C)[nH]n(-c3ccccn3)c2=O)c1 138107966 UXNMAPQFIJNUSB-UHFFFAOYSA-N 308.341 2.430 0 1 DEAF COc1cccc(Cc2c(C)nc3nc(N)nc(N)c3c2C)c1 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303.317 2.495 0 1 DEAF CC(=O)N1CC=C[C@]1(CC(C)C)C(=O)NCc1ccc(C)o1 7992715 PXDBWGJRACGUGU-KRWDZBQOSA-N 304.390 2.407 0 1 DEAF COCCc1cc2n(c1C(=O)c1ccccc1)CC[C@H]2C(=O)O 27899115 GKFMYPPKOCUVDB-CQSZACIVSA-N 313.353 2.480 0 1 DEAF C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccon4)cc3c21 28901923 SVWGBKUPNDCMTC-QMMMGPOBSA-N 310.313 2.255 0 1 DEAF CCOC(=O)CN1C(=O)[C@]2(OCCC=C[C@H]2C)c2ccccc21 36381885 JRMFJJRCDSGIET-FZKQIMNGSA-N 315.369 2.404 0 3 DEAF CN1CC[C@@H](Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)C1 49070949 MZMNVUWLVNEJLV-GFCCVEGCSA-N 316.426 2.400 0 1 DEAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)CO)cs1 82070584 WBVWWHCHGJHTIP-JTQLQIEISA-N 306.387 2.319 0 1 DEAF CC(=O)NC1=C2CCCN3CCC[C@@]4(O)[C@@H](C1)C[C@H](C)C[C@]234 238771104 CGPDJXHKVJPAFZ-WPPQDWHVSA-N 304.434 2.186 0 1 DEAF CO[C@@H]1OC[C@]2(O)[C@H](OC(C)=O)[C@@H]3CC(C)(C)C[C@@H]3[C@]3(C)C[C@]132 257562929 VFJHHENNFQFTOV-DFSZXBOBSA-N 324.417 2.114 0 1 DEAF endogenous,in-man CC(=O)Nc1nc(O)c2nc(-c3c[nH]c4ccccc34)[nH]c2n1 299868200 RERZHELNSZBVCM-UHFFFAOYSA-N 308.301 2.165 0 1 DEAF C=CC(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1 653704589 GUNDYMQCYSESFI-UHFFFAOYSA-N 306.321 2.291 0 1 DEAF COc1ccc(N2C(=O)N/C(=C\c3ccc(O)cc3)C2=O)cc1 653802170 CHNRPKPVQNTJTH-GDNBJRDFSA-N 310.309 2.498 0 1 DEAF COc1cc2c3c(c1)O[C@]1(CCCC[C@H]1CNC=O)[C@@H](C2)C3=O 587432352 KRYYVYWNHSPMIS-YEWDVWPNSA-N 315.369 2.118 0 1 DEAF O=C(O)c1ccnc(-n2ncc3ccc(Cl)cc3c2=O)c1 587652757 IJMHVBMQVZYPCT-UHFFFAOYSA-N 301.689 2.132 0 1 DEAF O=C(O)[C@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)N1CCc3ccccc31)[C@@H]1C[C@H]21 13152819 SAUZXUNTWRNGJU-UIWYYIFQSA-N 309.365 2.345 0 1 DEAF CS(=O)(=O)c1n[nH]c(-c2ccc(C(F)(F)F)cc2F)n1 1857752340 RJGRWJSYAMXXDB-UHFFFAOYSA-N 309.244 2.033 0 1 DEAF COc1ncc2nc(CCc3ccccc3)c(=O)n(C3CC3)c2n1 4238494 XRPFQMFRTUUOEI-UHFFFAOYSA-N 322.368 2.315 0 1 DEAF COCCn1c(=O)c(-c2cccc(Cl)c2)nc2cncnc21 4238683 PSRLNJNYMHEUTK-UHFFFAOYSA-N 316.748 2.153 0 1 DEAF CNS(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1CCCC2 26007134 LPTSVANVGHPKTB-UHFFFAOYSA-N 309.347 2.058 0 1 DEAF COC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C 27408613 KXYMHOPZXNZJHG-ZOMKSWQUSA-N 319.401 2.443 0 1 DEAF O=C1NC(=O)/C(=C/c2ccc(OCCn3ccnc3)cc2)S1 29389459 KJUXDEYNKVZKRQ-LCYFTJDESA-N 315.354 2.286 0 1 DEAF O=C(O)c1ccc2c3sccc3c(=O)n(CCCO)c2c1 66111795 YITYPCHIVQKNBR-UHFFFAOYSA-N 303.339 2.297 0 1 DEAF C[Si](C)(C)/C(Br)=C\CCN1C(=O)CC[C@@H]1O 195457382 BNVUDOZPFQOEMF-BSKOKIOFSA-N 306.276 2.474 0 1 DEAF COc1cc(-n2nnnc2-c2ccccc2)cc(OC)c1OC 84564624 MVPDBLRMCVTACO-UHFFFAOYSA-N 312.329 2.355 0 1 DEAF Cc1ccc(OCC(=O)N[C@@H]2CCOc3ncccc32)c(C)n1 146523992 LAAPPNRPSRBVPH-CQSZACIVSA-N 313.357 2.112 0 1 DEAF O=C(O)c1cccnc1SCc1nc2nc(Cl)c[nH]c-2n1 586967224 RCDWSUMGRNPNEH-UHFFFAOYSA-N 321.749 2.343 0 1 DEAF O=C(CCN1CCCC1)n1ncc2ccc(Cl)cc2c1=O 587653441 ADWUUFQOWCZIIO-UHFFFAOYSA-N 305.765 2.176 0 1 DEAF CN(C)C(=O)c1ccc2nc([C@H](N)c3ccsc3)[nH]c2c1 587025737 PQSDHMTXRIQBCM-CYBMUJFWSA-N 300.387 2.374 0 1 DEAF C[C@H](O)c1ncc(-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)s1 587022726 WCTRELIXKCIZKP-QMMMGPOBSA-N 316.386 2.442 0 1 DEAF CCCNC1=C(c2cn(C)c3ccccc23)C(=O)N(CC)C1=O 1857569790 KIUVNZPJYWVVRT-UHFFFAOYSA-N 311.385 2.278 0 1 DEAF O=C(NCc1cccs1)[C@H]1CCCN(c2ncccn2)C1 1342096 SSEXVMPWWXHULR-LBPRGKRZSA-N 302.403 2.071 0 3 DEAF CC1=C[C]2C=CC3=C(O[C@@H](C(C)(C)O)C3)C2=CN1CC(=O)O 2356309791 NLVSPTIMIKVHER-CQSZACIVSA-N 302.350 2.132 0 1 DEAF C[C@]12CC(=O)[C@@]3(O)c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2=O 3902484 SFKWNXMCWYTYOQ-IHETXDGRSA-N 300.354 2.100 0 1 DEAF C[C@@H]1O[C@H](OCCCCCCCCCC(=O)O)[C@H](O)C[C@@H]1O 2356345158 KRXDKQWKJIZPMU-AYDFFVQHSA-N 318.410 2.065 0 1 DEAF C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@H]1C[C@@H](O)CC(=O)O1 6416565 WWSNTLOVYSRDEL-TVKPWXLESA-N 306.402 2.353 0 1 DEAF in-vivo CO[C@H]1[C@H](c2ccccc2)[C@H](c2ccccc2)[C@@H](O)C(=O)N1C 100823130 HGOXSQCBJLZRJO-FAJBIJEISA-N 311.381 2.359 0 1 DEAF endogenous,in-man CN1C[C@H](O)c2cc3c(c4c2[C@H]1[C@H](O)c1ccccc1-4)OCO3 14715507 PZXWMNOBRNEMCF-AFAVFJNCSA-N 311.337 2.149 0 1 DEAF biogenic O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1ccccc1 1911575999 YZLFUKRBWTUEJP-UHFFFAOYSA-N 310.332 2.396 0 1 DEAF C=C(c1ccccc1OC[C@H](O)CNC(C)C)n1cccn1 40466976 SEFIDNYXHCEDOB-OAHLLOKOSA-N 301.390 2.140 0 1 DEAF CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 82088008 JXVPPAMKQCLTBQ-NSHDSACASA-N 304.371 2.131 0 1 DEAF CC(=O)N1CCCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2 143926501 PMKVYIZNJIVTDW-KRWDZBQOSA-N 313.405 2.329 0 1 DEAF CC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccc(-c2ccccc2)cc1 299828599 RWJPFAJZRWOANF-MLQCUJFCSA-N 311.381 2.225 0 1 DEAF CC(=O)N(C)c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587369970 SFYWIKMTPPMUTH-UHFFFAOYSA-N 310.313 2.086 0 1 DEAF COC(=O)C[C@H](C)Cc1nc2ccc(OCCN(C)C)cc2[nH]1 587787045 UIZXQHUJGBTEGD-GFCCVEGCSA-N 319.405 2.245 0 1 DEAF Oc1nc(S)nc2[nH]c([C@](F)(Cl)C(F)(F)F)nc12 587090712 WEPHVOLKSNQSFJ-ZCFIWIBFSA-N 302.640 2.271 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C3CC3)C(=O)C1)O2 587393401 HYWHSECVVBALPN-KRWDZBQOSA-N 300.358 2.066 0 1 DEAF O=[S@@](Cc1nc2ccc(Br)nc2[nH]1)CC1CC1 586960039 QZEDNXYUOANWBV-QGZVFWFLSA-N 314.208 2.379 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1ccnc(N(C)C)n1)[C@@H](C2)C3=O 587427644 DRSWDSUVTKZTLO-ZBEGNZNMSA-N 311.341 2.040 0 1 DEAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3nccc(N)c3[nH]2)cc1 587783819 ASDBZJCBJAAPRL-VXGBXAGGSA-N 308.341 2.484 0 1 DEAF Cc1nn([C@@H](C)C(=O)NC(C)C)c(=O)c2cc3sccc3n12 5108602 ARIMZRSVMKUARZ-VIFPVBQESA-N 318.402 2.105 0 1 DEAF O=C(N[C@H](CO)C1CCCCCC1)[C@H]1CCOc2ncccc21 205621895 NHBSEELJPOLMEY-GOEBONIOSA-N 318.417 2.395 0 1 DEAF CNC[C@@H](O)CN1CCc2c(cccc2Nc2ccccc2)C1 1857619448 ILMSCLZXPITTOT-QGZVFWFLSA-N 311.429 2.369 0 1 DEAF N=C(N)c1ccc(OC/C=C/COc2ccc(C(=N)N)cc2)cc1 6535283 MNQAMLJHWQQDHZ-OWOJBTEDSA-N 324.384 2.269 0 1 DEAF COC(=O)[C@H]1C[C@]2(c3ccccc3)C(=O)c3ccccc3N2O1 1633312 GFQYNECCRXYLTN-QAPCUYQASA-N 309.321 2.462 0 1 DEAF COc1ccc(OC)c2c1c(-c1nc(C(N)=O)cs1)cn2C 26165753 RKCOIVMFIVHEQT-UHFFFAOYSA-N 317.370 2.418 0 1 DEAF COc1ccc(-c2noc(CC(=O)Nc3nccs3)n2)cc1 21528002 RWLVGXAEBVIXQY-UHFFFAOYSA-N 316.342 2.383 0 1 DEAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCc1ccco1 2356766435 GUEKJIOOTWPGOA-RDBSUJKOSA-N 307.463 2.364 0 1 DEAF CC(C)NC(=O)[C@]1(C)CCN1C(=O)C1(c2ccccc2)CC1 61925648 RUPJQOGDKODYDC-KRWDZBQOSA-N 300.402 2.234 0 3 DEAF CC1(C)N=C(N)N=C(NOCc2ccc(Cl)c(Cl)c2)N1 45193805 GPSQOHWXPLXAAG-UHFFFAOYSA-N 316.192 2.025 0 1 DEAF O=C(Cc1cccnc1Cl)N[C@@H]1CCOc2ncccc21 146682282 CBVMXLYYCVUPMF-GFCCVEGCSA-N 303.749 2.313 0 1 DEAF CC1=C(C(=O)OC(C)C)[C@@H](c2ccsc2)N2NC=NC2=N1 653735524 DVHQDGGSQYSMJK-GFCCVEGCSA-N 304.375 2.233 0 1 DEAF N=c1[nH]c2nc(-c3cc(F)c(F)c(N)c3F)nc-2c(Cl)[nH]1 587136463 HYOWQFQNHDHFJY-UHFFFAOYSA-N 314.658 2.037 0 1 DEAF CN1CC[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584580 YTMLKBVBMUMSND-MAUKXSAKSA-N 311.337 2.428 0 1 DEAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1 587960739 BBTFMDGCSQPPKQ-UWVGGRQHSA-N 306.387 2.124 0 1 DEAF N=C(N)c1ccc2nc(CC(=O)OCc3ccccc3)[nH]c2c1 587782097 PQBVSUCRTIDNTN-UHFFFAOYSA-N 308.341 2.133 0 1 DEAF COc1c(F)ccc(-c2nc3c(S)nc(S)nc3[nH]2)c1N 587133480 QOUYTUJSMLTQSR-UHFFFAOYSA-N 323.378 2.327 0 1 DEAF COC(=O)c1[nH]c([C@@H]2c3ccsc3CCN2C(N)=O)cc1C 962712273 OFYKJBOHKUCJPZ-ZDUSSCGKSA-N 319.386 2.197 0 1 DEAF O=C1NC[C@H](c2ccccc2)N(CCc2cccc(F)c2)C1=O 13662248 CHSITLOPNZWDQW-MRXNPFEDSA-N 312.344 2.068 0 3 DEAF Cc1cccnc1-n1ccnc1[S@@](=O)Cc1ccccc1N 13746192 XHKQTFFDPMZENU-JOCHJYFZSA-N 312.398 2.466 0 1 DEAF COc1cccc(C2=C(N(C)c3ccccc3)C(=O)NC2=O)c1 14946037 YLYMSLPKAIYQBQ-UHFFFAOYSA-N 308.337 2.199 0 1 DEAF C[C@@](O)(C(=O)Nc1ccc(C(=O)O)cc1Cl)C(F)(F)F 2007462 CFKHTEWRARJPEJ-SNVBAGLBSA-N 311.643 2.290 0 1 DEAF CCc1nc(C(=O)NC2C[C@@H]3CC[C@@H](C2)N3C)c2ccccn12 100023802 LNGJATQMDZFGQN-KBPBESRZSA-N 312.417 2.252 0 1 DEAF CC[C@@H](C)[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100387197 OVVMQLWSQLXCID-MEBBXXQBSA-N 317.389 2.485 0 1 DEAF endogenous,in-vitro Oc1cccc2c1O[C@H]1[C@H](O)CC[C@@H]3CN(CC4CC4)CC[C@@]231 26843427 KTXMLKWFHNEBJM-OLQIXAPSSA-N 315.413 2.278 0 1 DEAF COc1cccc2c1ccn2S(=O)(=O)c1ccc(N)cc1 36093357 ITHFAYACRWTMMR-UHFFFAOYSA-N 302.355 2.469 0 1 DEAF in-vivo COc1c(O)c2c3c(c1OC)-c1ccccc1C[C@H]3NC(=O)C2 14817072 YHTCCMRFBAMGJT-GFCCVEGCSA-N 311.337 2.346 0 1 DEAF biogenic CC(=N)N1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 137299754 XGAFSWSZPYLJOF-ZOBUZTSGSA-N 316.401 2.298 0 1 DEAF Cc1nc(CCCN2CCOCC2)n(Cc2ccc(F)cc2)n1 96162662 IKUNQFZCRATDOT-UHFFFAOYSA-N 318.396 2.039 0 1 DEAF COc1cc2c3c(c1O)[C@]1(C=C[C@@H](O)CC1)C[C@H]3N(C)CC2 95912003 XXPUHUHGYZFFIO-VFVRVIDISA-N 301.386 2.282 0 1 DEAF biogenic,in-vitro O=C(O)c1ccccc1-c1ccc(CN2CC[C@@H](CO)C2)cn1 299850434 GDTAYIKTNXNJKC-CQSZACIVSA-N 312.369 2.261 0 1 DEAF CN[C@@H](c1cccnc1)c1nc2cc(Br)ncc2[nH]1 587220352 AMRVUEPFWHQBEK-LBPRGKRZSA-N 318.178 2.424 0 1 DEAF Cc1ccc2nc(-c3sc(NS(C)(=O)=O)nc3C)[nH]c2n1 586951645 SMSIIYDKQLSFFU-UHFFFAOYSA-N 323.403 2.070 0 1 DEAF N[C@H](Cc1cscn1)c1nc2cc(Br)cnc2[nH]1 587028104 KWPZGCJUFIMSOM-MRVPVSSYSA-N 324.207 2.419 0 1 DEAF CCc1ccc2c(c1)[C@]1(NCCc3ccc(O)cc31)C(=O)N2C 963354369 WWIYNSIMDQDGNU-IBGZPJMESA-N 308.381 2.320 0 1 DEAF CN(C)c1nc2cc(Cl)c(Cl)cc2n1COCCO 5849755 UIFSXLKBIFWSGW-UHFFFAOYSA-N 304.177 2.376 0 1 DEAF CC(=O)NCCCCCCNC(=O)N1Cc2ccccc2C1 165778217 IBQNWCUAQUZFJW-UHFFFAOYSA-N 303.406 2.408 0 1 DEAF CC1=C(C(=O)OCC(F)(F)F)[C@@H](c2ccsc2)NC(=O)N1 1857558650 SXFWYRQVUDRPAY-SECBINFHSA-N 320.292 2.482 0 1 DEAF CC(=O)NC1C[C@H]2CCC[C@H](C1)N2CC(=O)Nc1ccccc1 1371960 SSMSKYKKQKMHSH-IAGOWNOFSA-N 315.417 2.147 0 1 DEAF N=C(N)c1ccc(NC(=O)c2cc3cc(C(=N)N)ccc3o2)cc1 6535277 FZCXJPKKCJYROY-UHFFFAOYSA-N 321.340 2.253 0 1 DEAF COC(=O)Nc1nc2cc(C(=O)Nc3ccncc3)ccc2[nH]1 26024893 BZZAUDXCDVSORA-UHFFFAOYSA-N 311.301 2.389 0 1 DEAF COc1nc(C[C@@]2(c3ccccc3)CCCO2)cc(=O)n1C 27523684 UDYAOUFBALLFSP-QGZVFWFLSA-N 300.358 2.037 0 1 DEAF CC(C)[C@](O)(Cn1cncn1)[C@@](C)(O)c1ccc(Cl)cc1 26008849 BPGRKWCPHNQLPC-LSDHHAIUSA-N 309.797 2.226 0 1 DEAF CC[C@H](O)C(C)=CC[C@H](C)C=C1CN2CCC[C@@H]2[C@@](C)(O)[C@@H]1O 2356518065 DQSBNMJLDZIARX-RKWNZTQVSA-N 323.477 2.246 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)C[C@H]2OC(=O)C(C)=C2[C@H](O)C=C1C 2356549274 XDVSLGQADFJLSF-RBSFLKMASA-N 306.358 2.207 0 1 DEAF CC(C)=CCc1cc(C(=O)O)cc2c1O[C@H](C(C)(C)O)[C@H]2O 70455188 AYTRSZSGVDVZHC-ZFWWWQNUSA-N 306.358 2.459 0 1 DEAF biogenic,in-vitro Nc1nc(C(=O)NCc2ccccn2)cc(-c2ccccc2F)n1 45393416 VYYOZWHQGQCBOI-UHFFFAOYSA-N 323.331 2.190 0 1 DEAF CC(C)NC[C@H](O)COc1ccccc1[C@H](C)n1ccnc1 40631920 ROCGJTLBFJZWOT-GJZGRUSLSA-N 303.406 2.230 0 1 DEAF CNc1nc2sc(N3CC=CCC3)nc2c2c1ncn2C 45505828 FSGFCPRTQRCDIX-UHFFFAOYSA-N 300.391 2.386 0 1 DEAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1 586895492 JRHUSYUFEQMHMR-UHFFFAOYSA-N 302.355 2.126 0 1 DEAF Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nn1 587583491 SMIAVRQGKWZPHX-PBHICJAKSA-N 323.308 2.224 0 1 DEAF CC[C@@H]1OC(=O)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@@H]1C 587452570 FEZMIKOESGVINE-NGBGRFTOSA-N 302.326 2.153 0 1 DEAF CCN(C)c1ccc([C@@H]2NCCc3c(C(=O)O)cccc32)cn1 963124978 RLZUPOCBIXQMLT-KRWDZBQOSA-N 311.385 2.471 0 1 DEAF Cc1cccc(-c2nc(-c3nc(S(C)(=O)=O)n[nH]3)cs2)c1 1857751632 HUIOFZJUNYFMMF-UHFFFAOYSA-N 320.399 2.307 0 1 DEAF CN(C)c1ncc2nc(-c3cccs3)c(=O)n(C3CC3)c2n1 4238404 XYXSSTKFAOJYTM-UHFFFAOYSA-N 313.386 2.316 0 1 DEAF COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cccnc1)c1ccccc1 6145316 WXSSHHOBHSXBNE-HRCADAONSA-N 310.353 2.362 0 3 DEAF C[C@H]1CC[C@H](C(=O)O)N[C@@H]1c1cccc(N2CCOCC2)c1 7992015 DHTWOSUFEXXKBS-MAZHCROVSA-N 304.390 2.037 0 1 DEAF O=C(NCc1ccccc1)[C@H](Cc1ccccc1)N1CCC1=O 28524563 HUADVIIJQLJCII-KRWDZBQOSA-N 308.381 2.146 0 1 DEAF CC[C@@H](c1nnnn1C(C)C)N1CCN(C2CCCC2)CC1 20140359 WZKXYLMCVQJFFS-HNNXBMFYSA-N 306.458 2.265 0 3 DEAF CC=C1CN2C[C@@]34C(=C(C(=O)OC)[C@H]1C[C@@H]23)Nc1ccc(O)cc14 2356548830 GZLNLDLLRLGEPL-HGQUKEQDSA-N 324.380 2.147 0 1 DEAF Cc1cc(C(=O)Nc2nccs2)ccc1NC(=O)CN(C)C 299861475 IGVYBJRSOOWSBP-UHFFFAOYSA-N 318.402 2.204 0 1 DEAF O=C1O/C(=C/c2nc3c(O)nc(S)nc3[nH]2)c2ccccc21 586906418 MJFAUHRKIVMGSJ-VMPITWQZSA-N 312.310 2.016 0 1 DEAF Oc1ncnc2[nH]c(-c3ccnc(OCC(F)(F)F)c3)nc12 587092053 QZXGCBQXBUXGSU-UHFFFAOYSA-N 311.223 2.062 0 1 DEAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)C(C)C)[nH]c2c1 587259584 WOJKSBYNAQOJRB-AWEZNQCLSA-N 324.450 2.297 0 1 DEAF Cc1nccc2[nH]c([C@H](C)Sc3nc(N)cc(O)n3)nc12 586961799 LWNOMIGOLNDFIL-ZETCQYMHSA-N 302.363 2.197 0 1 DEAF Nc1c([C@H]2NCCc3ccc(O)cc32)ccnc1Br 963353765 SMRVAPLXOIXLIK-CYBMUJFWSA-N 320.190 2.367 0 1 DEAF CCNc1nc(Nc2cc(C#N)nn2C)ncc1C(F)(F)F 205729205 KOMFQQLAONLVEH-UHFFFAOYSA-N 311.271 2.276 0 1 DEAF CN(C)C(=O)c1ccc(N(C)C(=O)c2ccc(O)cc2O)cc1 1857628250 WYYBPHLRNTWUII-UHFFFAOYSA-N 314.341 2.076 0 1 DEAF CCn1c(O)cc(=O)nc1SCC(=O)Nc1ccc(C)cc1 101683577 IPHYRYJHNOKJPA-UHFFFAOYSA-N 319.386 2.008 0 3 DEAF CC(=O)SC[C@@H]1CCCN([C@H](C(=O)O)c2ccccc2)C1=O 26026473 MTJIVKJTNIDUPQ-KBPBESRZSA-N 321.398 2.331 0 1 DEAF CCCn1c(=O)c(NCC2CC2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205842 LVYMRZZHYWYOLC-CHWSQXEVSA-N 318.421 2.151 0 1 DEAF Cc1cnc(N2CCOCC2)nc1NCc1cccc(F)c1 82202106 NRFGFJOTESHWQF-UHFFFAOYSA-N 302.353 2.373 0 1 DEAF C=CS(=O)(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1 618020224 NPQJMRMFLPLCSU-UHFFFAOYSA-N 304.774 2.074 0 1 DEAF COC(=O)c1c(C(F)(F)F)[n+](=O)c2cc(C)c(C)cc2n1O 377845655 IYZDSRIIICEAOZ-UHFFFAOYSA-N 317.243 2.215 0 1 DEAF CC1(C)OC(=O)C(c2nc3c(F)c(F)c(F)c(F)c3[nH]2)=C1N 587255807 XSZDZAPAVKOKGQ-UHFFFAOYSA-N 315.226 2.125 0 1 DEAF O=C(NCc1ccccc1)N(O)C[C@@H]1COc2ccccc2O1 13740105 MFFBQUFEVOSUNS-CQSZACIVSA-N 314.341 2.427 0 1 DEAF COc1c(O)c2c3c(c1OC)-c1ccccc1[C@H](O)[C@@H]3NCC2 14688947 JEMOVZHWZNLLFS-CABCVRRESA-N 313.353 2.310 0 1 DEAF biogenic O=C1c2ccccc2C2=NC(=S)N[C@H](c3cccc(CO)c3)[C@@H]12 169726062 JYJNNRRYVHDWRB-HUUCEWRRSA-N 322.389 2.410 0 1 DEAF Nc1nccnc1-c1ccc(C(=O)NCc2ccccc2)cc1 584592165 MBQLFUKZXWUZAR-UHFFFAOYSA-N 304.353 2.656 0 1 DEAF CNC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O 6799454 KGOYXYFPRQWXKK-UHFFFAOYSA-N 315.398 2.446 0 1 DEAF N[C@@H]1CC[C@H](C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)C1 58583865 IHRGTBNHKIUULE-VHSXEESVSA-N 305.765 2.247 0 1 DEAF Cc1ncc2n1CCC[C@H]2c1ccc(NS(C)(=O)=O)cc1 28763349 ONYDLGYJTMEFIT-AWEZNQCLSA-N 305.403 2.489 0 1 DEAF COCCNC(=O)c1onc(-c2ccc(Cl)cc2)c1[C@@H](C)O 2356293781 KEZOYBJXMLNASV-SECBINFHSA-N 324.764 2.425 0 1 DEAF CC(C)N(C[C@H]1CSCCS(=O)(=O)N1)C1CCCCC1 72136558 ATSHUIKJJQAROT-ZDUSSCGKSA-N 320.524 2.064 0 1 DEAF COc1ccc2c(c1)C(OC(C)C)=C(C(=O)NC(C)C)[S@@]2=O 253644127 GIKVVIQWRAECBY-JOCHJYFZSA-N 323.414 2.435 0 1 DEAF Cc1cc(CNC(=O)c2ccno2)cc2c1C(=O)N(C(C)C)C2 299853042 DOHUVWWDPUSMJV-UHFFFAOYSA-N 313.357 2.277 0 1 DEAF COc1ccc(S(=O)(=O)Cc2nc3cncc(C)c3[nH]2)cc1 586920730 PWRSZYKIEPDMCE-UHFFFAOYSA-N 317.370 2.249 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@@H]1S(C)(=O)=O)O2 587409949 OKXXOVQSWTWFFG-GOEBONIOSA-N 323.414 2.268 0 1 DEAF Oc1nc(O)c2ccc(-c3c(F)cccc3-n3ccnc3)nc2n1 587368808 XQPMIQQGDIMAJE-UHFFFAOYSA-N 323.287 2.428 0 1 DEAF CN1CC[C@H](C(=O)c2cncc(-c3ccc(C=O)cc3)c2)C1=O 205747458 YYVNYXRGZCOERI-MRXNPFEDSA-N 308.337 2.222 0 1 DEAF CN(C)c1ccc2[nH]c(=S)n(C[C@@H]3CCCO3)c(=O)c2c1 2970254 KYTWGEZUUGYWHM-NSHDSACASA-N 305.403 2.304 0 1 DEAF COc1ccc(OC)c(-c2c[n+](=O)c3c(n2O)CCCC3)c1 103929489 ICMCSEUWZQNWJP-UHFFFAOYSA-N 303.338 2.203 0 3 DEAF O=c1cc(CSc2ncn[nH]2)nc2sc3c(n12)CCCC3 20982779 VDGLUZMRRSKQPY-UHFFFAOYSA-N 319.415 2.045 0 1 DEAF O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12 26144695 LSFRIVKFHJGLDR-JTQLQIEISA-N 305.687 2.089 0 1 DEAF COc1cc2c(cc1OC)N(C(=O)C(C)C)C[C@H](N(C)C)C2 33980965 RJJXXOHLLLFFKW-CYBMUJFWSA-N 306.406 2.179 0 1 DEAF investigational Fc1ccc(F)c([C@@H]2CCc3n[nH]c(-c4nnn[nH]4)c3C2)c1 43073573 ZSAYGLNSJWSCPU-SSDOTTSWSA-N 302.288 2.141 0 1 DEAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2CO)cc1 238752349 TYRGFXFXCUBZAE-SJCJKPOMSA-N 316.309 2.031 0 1 DEAF CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CCCN4CCC[C@H]1[C@@]34C[C@@H](C)[C@H]2O 257408742 DQWOXVBLNUYKHM-NPBHHCRLSA-N 307.434 2.200 0 1 DEAF Cc1nccn1CC(=O)N1CC[C@]2(C)c3ccccc3N(C)[C@@H]12 653795816 MPUYPJXFTUTSOA-ZWKOTPCHSA-N 310.401 2.158 0 1 DEAF COC(=O)C[C@H](C)Cc1nc2cncc(Br)c2[nH]1 587783022 CNJNLWXAPIUYRN-SSDOTTSWSA-N 312.167 2.462 0 1 DEAF COC(=O)c1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c[nH]1 587396888 QRCVZAIZGGVZSA-CQSZACIVSA-N 300.314 2.398 0 1 DEAF CCOc1ccccc1OCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587780135 LVKRCCINBISXPQ-UHFFFAOYSA-N 319.752 2.348 0 1 DEAF CC(C)[C@]1(c2ncco2)NCCc2ccc(C(=O)N(C)C)cc21 962920411 FLWNJERXWDICMM-SFHVURJKSA-N 313.401 2.422 0 1 DEAF COc1cc2ncc(N[C@@H]3CCC[C@H](N)C3)nc2cc1OC 13538837 VCHKFHNYXXARNR-WDEREUQCSA-N 302.378 2.329 0 1 DEAF CCOC(=O)CN1C(=O)CCN1c1cccc(C(F)(F)F)c1 169344319 WKUFOISOEIAAPG-UHFFFAOYSA-N 316.279 2.222 0 1 DEAF CS(=O)(=O)c1ccc(Nc2n[nH]c3cccnc23)cc1F 166879223 WYVIRJSGYSGZCX-UHFFFAOYSA-N 306.322 2.244 0 1 DEAF C[C@H](O)[C@@H](CCc1cccc(F)c1)n1cnc2c(N)ncnc21 1857762040 OHFGRUNDFRIMOL-GXFFZTMASA-N 315.352 2.102 0 1 DEAF C[C@@H](CN(C)C)NC(=O)[C@@]1(C)CON=C1c1ccc(Cl)cc1 768063 MCAVIOSVSHOLDL-ZBEGNZNMSA-N 323.824 2.147 0 1 DEAF COC(=O)c1c(C)c(C)cc2c(=O)n(-c3ccccn3)c(C)nc12 29217325 ZZPHGRXRKGEJRR-UHFFFAOYSA-N 323.352 2.493 0 1 DEAF O=C(Nc1ncnc2nc(-c3ccccc3)[nH]c12)[C@@H]1CCCCN1 58603288 LQVMAPYGGPJINW-LBPRGKRZSA-N 322.372 2.101 0 1 DEAF COc1cc(O)cc2c1CN1c3ccccc3C(=O)N[C@]1(C)C2 2356829069 IUJJCTODHWNTJY-SFHVURJKSA-N 310.353 2.423 0 1 DEAF c1ccc(Nc2nc3nonc3nc2Nc2ccccn2)nc1 39026178 GLISKJCHKYPMFS-UHFFFAOYSA-N 306.289 2.290 0 1 DEAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1OC 14642706 INGGXWWOTDZRPX-GUYCJALGSA-N 318.325 2.152 0 1 DEAF biogenic COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]314 194969664 IEBITTOKLTXHMN-UNGAVINWSA-N 313.397 2.179 0 1 DEAF O=c1c2ccccc2nc2n1C[C@H](O)c1c-2[nH]c2cc(O)ccc12 95099647 IJFCWEFXJAPTFN-AWEZNQCLSA-N 319.320 2.297 0 1 DEAF biogenic,in-vitro CCCCNC(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1 95553951 ZDPMSFHEMKJZPL-UHFFFAOYSA-N 301.346 2.465 0 1 DEAF CC(C)(SCc1nc2cc(F)cc(C(=O)O)c2[nH]1)C(=O)O 586958377 BYQVNNKTSMUENI-UHFFFAOYSA-N 312.322 2.497 0 1 DEAF C[C@@]1(c2nc[nH]n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592461 HEGMOIKTFGXUHV-CXAGYDPISA-N 323.308 2.387 0 1 DEAF NC(=O)Nc1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1 587244153 XMZZVHIQEGSCPG-UHFFFAOYSA-N 310.313 2.492 0 1 DEAF CN(C)C(=O)Cc1nc2cc(Br)c(F)c(F)c2[nH]1 587197711 UKLLJJWIMQUYRQ-UHFFFAOYSA-N 318.121 2.234 0 1 DEAF CC(C)c1nn(C)c2c1[C@@](c1cccs1)([C@H](C)O)NCC2 962913236 BPLVXVQVFBGPMJ-ZBEGNZNMSA-N 305.447 2.375 0 1 DEAF CN1CC[C@H]2CN(C(=O)c3cccc(Br)c3)C[C@H]21 1857604495 PGXTZVYRQVIGLG-WCQYABFASA-N 309.207 2.225 0 1 DEAF C[C@]12C[C@H](O)[C@H](O)c3coc(c31)C(=O)c1c2ccc2c1CCC2=O 205839194 OMFRFNKENPVEGO-URKNILKWSA-N 324.332 2.057 0 1 DEAF CC(=O)c1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@@H]2C(=O)NC(=O)[C@@H]21 1857544620 PXQVMOUDEVWYEZ-ZJPYXAASSA-N 317.344 2.369 0 1 DEAF CC(C)CC(=O)NCc1ccc(-c2c[nH]cc(C(=O)O)c2=N)o1 1857578727 JGUFXPCRWBRNMT-UHFFFAOYSA-N 317.345 2.115 0 1 DEAF CCCN1C(=O)c2cc(C(=O)NC3CCCC3)ccc2[C@H]1O 4940061 VKAJUJYHFVBSRA-MRXNPFEDSA-N 302.374 2.216 0 3 DEAF aggregator C[C@@H]1CCC[C@H](NCC(=O)Nc2ccc(C(N)=O)cc2)[C@@H]1C 6586351 QGYCWXHMMROHGB-JMSVASOKSA-N 303.406 2.138 0 3 DEAF COc1cc(C=CC(=O)N2CCCCC2=O)cc(OC)c1OC 2356541742 HPXUNEGPCPQBQY-UHFFFAOYSA-N 319.357 2.265 0 1 DEAF C[C@@]12CC(=O)C[C@@H]1[C@H]1[C@H](C(=O)C2)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]1O 2356594600 WNLTXJGYAZRERY-MCLXXZSBSA-N 320.429 2.109 0 1 DEAF CC(=O)OC[C@]1(O)CC[C@@H]2[C@@H]3[C@H]1CC[C@]3(C(=O)O)CC2(C)C 2356693783 OXEKRCITAJZJEQ-NBPCOJJXSA-N 310.390 2.218 0 1 DEAF C[C@H](O)CCCC=CC=CC=CC=CC(=O)NCCC(=O)O 2356802579 SKQMHIZHCBUGRI-HNNXBMFYSA-N 307.390 2.353 0 1 DEAF CNC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1 114344344 KFUGVCOVSKGHMS-OAHLLOKOSA-N 321.384 2.101 0 1 DEAF CC(=O)O[C@@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H](C)[C@H]1O 13486116 KNICLZOLCPFMLS-BRKJHEKRSA-N 304.342 2.022 0 1 DEAF biogenic CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(O)c(OC)c2C(=O)O1 15248602 SIEVYCLLWNGKTB-QWRGUYRKSA-N 310.346 2.042 0 1 DEAF biogenic C[C@@]1(C(=O)NC2CCCCC2)CCC(=O)N1CC(F)(F)F 199398045 GNTNCAXXYYBCLC-ZDUSSCGKSA-N 306.328 2.379 0 3 DEAF COc1ccc(CC(=O)N[C@H]2COc3ncccc32)c(F)c1 146776384 NZUMKVSBPUVRJF-AWEZNQCLSA-N 302.305 2.022 0 1 DEAF COc1cc(OC)c2c(C)c(C(=O)C(=O)N3CCCC3)[nH]c2c1 299859526 FVDFPNVKKOUPSO-UHFFFAOYSA-N 316.357 2.299 0 1 DEAF CC(C)N1CC[C@H]2OC[C@H](C(=O)Nc3cccnc3)C[C@@H]2C1 299842093 CVSQBSYKTCZVFF-IIAWOOMASA-N 303.406 2.156 0 1 DEAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(N)nccc3[nH]2)cc1 587787795 WVJZQCMNUWECMG-NEPJUHHUSA-N 308.341 2.484 0 1 DEAF COCC(=O)Cc1nc2cc(F)cc(Br)c2[nH]1 587563034 LLCNOPYLMVKTIL-UHFFFAOYSA-N 301.115 2.223 0 1 DEAF CCCc1c(O)ccc2c1O[C@@](C)(c1nonc1N)CC2=O 587473423 UQWHCJPJQDLWHP-OAHLLOKOSA-N 303.318 2.191 0 1 DEAF COc1cc2c3c(c1)O[C@](C)([C@]1(Cl)CCOC1=O)[C@@H](C2)C3=O 587424193 XVASENJEJTUOMQ-HNHYXYPQSA-N 322.744 2.126 0 1 DEAF Cc1nn(Cc2nc3ccnc(O)c3[nH]2)c(C)c1Br 586978667 ANKALIDETYZFBU-UHFFFAOYSA-N 322.166 2.288 0 1 DEAF NC(=O)c1cn([C@H](CO)CCc2cccc3ccccc23)cn1 12503754 URGFTPMACWKJKU-HNNXBMFYSA-N 309.369 2.301 0 1 DEAF NC(=O)c1nc(-c2ccncc2)sc1NC(=O)c1ccco1 150063503 MBTMTNMMFIBBGJ-UHFFFAOYSA-N 314.326 2.149 0 1 DEAF NCCOc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1 164828001 UWPQHGUHDIUUAZ-UHFFFAOYSA-N 320.356 2.353 0 1 DEAF CC(=O)Nc1ccc(Oc2ccc3c(c2)B(O)OC3)c(Cl)c1 205712552 MSLMRNYDOGFRMF-UHFFFAOYSA-N 317.537 2.308 0 1 DEAF N=c1cc(-c2ccccc2CO)[nH]c(=NCc2ccccc2)[nH]1 1857554968 BXPCOUFFGLPFEM-UHFFFAOYSA-N 306.369 2.082 0 1 DEAF NC(=O)c1c(N)sc2c1CCCN2C(=O)c1ccccc1 1857560803 BQXJIDRFHMUOCN-UHFFFAOYSA-N 301.371 2.022 0 1 DEAF CCO[C@H](C)n1c(Cc2ccccc2)c(CC)c(=O)[nH]c1=O 6425266 CVOYQTHXTCGABP-GFCCVEGCSA-N 302.374 2.245 0 1 DEAF CC(C)[C@@H](CCC(=O)O)C(=O)N1c2ccccc2C[C@H]1C(=O)O 28263585 DNDWBNPBTHBBHR-OCCSQVGLSA-N 319.357 2.166 0 1 DEAF CN(C)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 103173805 XCYKRGIFMSXQHU-UHFFFAOYSA-N 309.369 2.001 0 1 DEAF CC(C)N1CCN(c2nc3ccc(O)c(C=O)c3s2)CC1 219851169 CHDQUZORSAMHLS-UHFFFAOYSA-N 305.403 2.345 0 1 DEAF O[C@@]1(Cc2ccc(F)cc2F)c2ccccc2C2=NCCN21 72126047 SPXZLWOBLXQSNM-KRWDZBQOSA-N 300.308 2.428 0 1 DEAF COc1c(O)cc2c(c1O)C(=O)[C@H]([C@@H](O)c1ccccc1)CO2 14758443 HQZPRVYXHWQSHG-HZMBPMFUSA-N 316.309 2.031 0 1 DEAF biogenic CN[C@@H]1CCN(c2nc(N)nc3c2CCCCc2ccccc2-3)C1 40422154 IMUKTYZKCHNGJE-CQSZACIVSA-N 323.444 2.403 0 1 DEAF Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)c1 195482478 FFCDJPNNTYBAHH-KFZJALRRSA-N 324.380 2.131 0 1 DEAF Cn1cc([C@@H]2CCN=C(N)N2)c2cc(Br)ccc21 45288523 AYYPHXFBLAUFSF-NSHDSACASA-N 307.195 2.290 0 1 DEAF CN(C)Cc1ccnc([C@H]2CCCN2Cc2ccc(F)cn2)n1 257307800 TUEIVJNTPUSTOS-MRXNPFEDSA-N 315.396 2.409 0 1 DEAF NC(=O)c1ccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2c1 587043734 LWHQNHMCTZBIIW-UHFFFAOYSA-N 324.365 2.373 0 1 DEAF COc1cc(C)c(-c2ccc3c(O)nc(O)nc3n2)cc1OC 587558758 CTBDRPCCQNZFHA-UHFFFAOYSA-N 313.313 2.429 0 1 DEAF CC(C)c1nn(C)c2c1[C@]1(C[C@H](N)c3cc(F)ccc31)NCC2 962923250 YPTMORCPLYZPHG-KBXCAEBGSA-N 314.408 2.475 0 1 DEAF CN1c2ccn(C)c2C(=O)N2CCn3c(cc4cc(O)ccc43)[C@H]21 221751844 ULVIOPLBOIXBPF-KRWDZBQOSA-N 322.368 2.290 0 1 DEAF CC(=O)[C@H]1C(=O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1 169688270 IVVPYQZRXDZDON-VXGBXAGGSA-N 300.339 2.005 0 1 DEAF C[C@H]1C[C@H](C)CN(C(=O)C2CCN(c3cncnc3)CC2)C1 201476770 OWYSTBIXWVHJJD-KBPBESRZSA-N 302.422 2.198 0 3 DEAF O=C1CNc2cc(N3CCN(c4ccccc4)CC3)ccc2N1 1654713 IFPWYJJGAUIPFD-UHFFFAOYSA-N 308.385 2.377 0 1 DEAF CCO[C@@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5 2356319279 SWYNUDMXTNTERF-LMILNIMJSA-N 313.397 2.242 0 1 DEAF C[C@@H](Sc1nnc(N)s1)C(=O)N[C@@H]1CCCC[C@H]1C 7535902 SDMBTWJVIIQXQQ-IWSPIJDZSA-N 300.453 2.296 0 1 DEAF C[C@@H]1CC=C(N(C)c2ccccc2)c2ncc(C(=O)O)c(=O)n21 100790403 MHSUIEBXDIWSGY-LLVKDONJSA-N 311.341 2.384 0 1 DEAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccs1 2356298566 LFYFJKVSXVECHL-AGIUHOORSA-N 314.476 2.147 0 1 DEAF CCNC(=O)[C@@]1(C)CCCN(C(=O)CCc2cccs2)C1 61927447 GCMQAZTZPUKKSD-INIZCTEOSA-N 308.447 2.446 0 3 DEAF COc1ccc(CCC(=O)OC2CCN(C)CC2)cc1OC 29324688 ZCOLMYKTIZLYPL-UHFFFAOYSA-N 307.390 2.274 0 1 DEAF CC[C@@H]1C=C(C(=O)N[C@H](C(=O)O)[C@H](C)CC)[C@@H]2CC[C@H](O)[C@@H]2C1 2356795649 MICLDTZEBPLQFX-GNIGRLLJSA-N 323.433 2.345 0 1 DEAF O=C(CCn1nnnc1-c1ccc2c(c1)OCO2)c1ccccc1 49034934 XZDUJYUYLDTLED-UHFFFAOYSA-N 322.324 2.342 0 1 DEAF Nc1csnc1-c1nnc(Nc2ccc3c(c2)OCCO3)o1 49125146 XFZDWFIZBJVPHJ-UHFFFAOYSA-N 317.330 2.290 0 1 DEAF COc1cc2c(cc1OC)C(=O)[C@@H](O)[C@H](c1ccc(O)cc1)O2 238755385 ALPUHUMCWYKATQ-SJORKVTESA-N 316.309 2.087 0 1 DEAF O=C1CS[C@@H](c2ccc(O)cc2)N1CCN1CCCCC1 96928642 YJWLLMVETFPTCF-INIZCTEOSA-N 306.431 2.452 0 1 DEAF Cc1csc([C@H]2C[C@H]3CN(c4ncc(F)cn4)C[C@@H]3O2)n1 299842122 DITJKXACDYZVEI-WCQGTBRESA-N 306.366 2.347 0 1 DEAF CN(C)C(=O)c1ccc2[nH]c(-c3cccnc3N(C)C)nc2c1 587195409 GYOSXFNOVLJOLP-UHFFFAOYSA-N 309.373 2.393 0 1 DEAF CCS(=O)(=O)NCCCc1nc2cc(Cl)cc(F)c2[nH]1 586942853 QJELDXSNDJXLFD-UHFFFAOYSA-N 319.789 2.227 0 1 DEAF CCOC(=O)c1cc2c3cc(N)c(Cl)cc3nc(O)n2n1 13472580 ZEBVGGGLHJGYRE-UHFFFAOYSA-N 306.709 2.000 0 1 DEAF CC(=O)OC[C@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1 13805658 OAGXWRWIVPHMIF-VNOAQLAMSA-N 312.406 2.472 0 1 DEAF CCN1C(=O)N[C@@H](CCc2ccccc2)C(C(=O)OC)=C1C 13816412 UXTRSMRFENBULZ-AWEZNQCLSA-N 302.374 2.480 0 3 DEAF NC[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1 16051771 MUUVLSCVDXKQQV-OALUTQOASA-N 323.440 2.173 0 1 DEAF in-vivo COc1cc2ccc(=O)oc2c(OC)c1OC[C@H](O)C(C)C 1857766386 OXIPGRGHJYCSPD-NSHDSACASA-N 308.330 2.206 0 1 DEAF CCC(CC)Oc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1 27216114 LRXCMYLHVGRXSW-NWDGAFQWSA-N 306.366 2.064 0 1 DEAF COc1ccc([C@@H]2C(=O)Oc3cc4c(c(OC)c32)OCO4)cc1 101663074 NLCAMZUTWGFUSW-ZDUSSCGKSA-N 314.293 2.483 0 1 DEAF O=C1c2cc(O)cc(Br)c2OC[C@H]1n1ccnc1 27406872 ZKQLEOHBYWSTTC-SNVBAGLBSA-N 309.119 2.168 0 1 DEAF Nc1ncc([C@@](O)(c2ccc(Cl)cc2)c2cccnc2)cn1 72103790 NZLSAHZMJSMKQS-MRXNPFEDSA-N 312.760 2.391 0 1 DEAF CC(=O)N1CCOC[C@H](Cc2ccc3c(ccn3C(C)=O)c2)C1 299850738 KTGQJVBUINOBPQ-MRXNPFEDSA-N 314.385 2.339 0 1 DEAF Nc1nc(O)c2nc(SCc3ccc(F)c(F)c3)[nH]c2n1 653903386 RVLHWXMRHVKCGE-UHFFFAOYSA-N 309.301 2.211 0 1 DEAF CN(C)C(=O)c1ccc2nc(-c3cccc(N)c3C(=O)O)[nH]c2c1 587248058 BGJQSECYWOTITM-UHFFFAOYSA-N 324.340 2.212 0 1 DEAF N#CN1C[C@H]2[C@@H](C1)OCCN2c1cccc(-c2ccccc2)n1 1857552169 KFIIQNCQDKTTBK-DLBZAZTESA-N 306.369 2.119 0 1 DEAF Cc1ccc2nc(C)c(C(=O)NCCNCc3ccccc3)n2c1 1857753019 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Cc1nc(NCC23CCCN2CCC3)cc([C@H]2CCCNC2)n1 67788858 RVDZAPPSZNAGJN-HNNXBMFYSA-N 315.465 2.292 0 1 DEAF CCC(=O)Nc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2 26385335 PFQQOOYYEAZRTJ-UHFFFAOYSA-N 319.320 2.279 0 1 DEAF CCn1cnc2c(Nc3cccc(F)c3)nc(NCCO)nc21 28015840 RYMVLPRCPUDOKH-UHFFFAOYSA-N 316.340 2.133 0 1 DEAF CC[C@@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]1CC(=O)O 2356682960 BRPRSGWSNYXHLT-OLZOCXBDSA-N 311.403 2.198 0 1 DEAF CN1CN(Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O 35070567 SISIMNCXBWLWQE-KRWDZBQOSA-N 323.396 2.239 0 1 DEAF CC1(C)NC(=N)NC(=N)N1OCCCSc1ccccc1 45335127 ZRYUURVQLOBXQS-UHFFFAOYSA-N 307.423 2.201 0 1 DEAF COc1cc(CCC(=O)CC(=O)CCC[C@H](C)O)ccc1O 85627211 DWISDGPYRHJTPX-LBPRGKRZSA-N 308.374 2.413 0 1 DEAF biogenic,in-vitro O=C(N[C@@H]1C[C@@H]1c1ccccc1)N1CCC(n2ccnn2)CC1 43078290 DIBROLGRIJOMRQ-HZPDHXFCSA-N 311.389 2.181 0 1 DEAF Cc1n[nH]c(C)c1CN(C)[C@H](C(=O)O)c1ccc2c(c1)OCO2 95368742 VJDLUBDQDGUONP-HNNXBMFYSA-N 317.345 2.013 0 1 DEAF Cc1ccc(C)c(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)c1 587960231 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CCCCO[C@@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21 4155563 KNYPSITXAJZDKY-MRTXSQPYSA-N 316.394 2.200 0 1 DEAF OCC(CO)OCn1c(=S)[nH]c2c(Cl)cc(Cl)cc21 27996199 KDCFRPZDLDXCBU-UHFFFAOYSA-N 323.201 2.333 0 1 DEAF CCN(CCN(C)C)c1nc(CCN)nc2sc(C)c(C)c12 55283359 NTXGBKSSLPMIBJ-UHFFFAOYSA-N 321.494 2.197 0 1 DEAF O=C(CC(=O)c1ccccc1OCc1ccccc1)c1nnn[nH]1 103139674 BKMIPBNVGZBNCX-UHFFFAOYSA-N 322.324 2.234 0 1 DEAF Cc1cc(NC(=O)c2ccc3cc4n(c3c2)[C@@H](C)CNC4=O)no1 117688572 YHOZDIUEFQOGII-VIFPVBQESA-N 324.340 2.494 0 1 DEAF CS[C@@]1(C)C(=O)Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc21 29414295 PTPOEROYLRTVIA-VXJOIVPMSA-N 303.387 2.077 0 1 DEAF CC(=O)O[C@@H]1[C@@H](C)C[C@@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H]1CC4=O 238785733 UYCTWNLAFGDBDF-AFPVLIRGSA-N 305.418 2.408 0 1 DEAF O=C(O)COc1ccc(NC(=O)COc2ccccc2)cc1F 473083960 DPMLEIWAYKMHIJ-UHFFFAOYSA-N 319.288 2.307 0 1 DEAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(Br)cc(C)c2[nH]1 587235279 MVHJXBKLURAJGJ-BDAKNGLRSA-N 308.179 2.483 0 1 DEAF 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310.419 2.226 0 1 DEAF C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1ncnn1 1772621512 JYGUFOLCVXIULI-CYBMUJFWSA-N 308.341 2.377 0 1 DEAF O=C1C[C@H](c2ccccc2)CN1c1cncc(N2CCNCC2)c1 169347294 OSXFJEGEXCJYKC-INIZCTEOSA-N 322.412 2.012 0 1 DEAF CCCCCCS(=O)(=O)Nc1ccc2[nH]c(=N)ncc2c1 1857583854 INYKGZMTGILKEL-UHFFFAOYSA-N 308.407 2.364 0 1 DEAF CCCN1[CH]NC2=C1CN(CC1CCCCC1)[C@@H](C(=O)OC)C2 2356401823 PMABHPJGRQUMIW-MRXNPFEDSA-N 320.457 2.460 0 1 DEAF CCNc1c(C(=O)OCC)c(=O)n(CC)c2nc(C)ccc12 26377733 KFYHATJTOGCMPT-UHFFFAOYSA-N 303.362 2.333 0 1 DEAF O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CCCNC3=O 29125863 DUGXSNHFGBPCPM-UHFFFAOYSA-N 320.352 2.422 0 1 DEAF O=C(Oc1ccc2c(c1)CN(CC1CC1)CC2)N1CCOCC1 29128607 QWRORQOILYJPJH-UHFFFAOYSA-N 316.401 2.286 0 1 DEAF CCN1CC(C)(C)OC(=O)[C@H]1CC(=O)NCC1CCCCC1 117786199 ZYFKKWZWPNJGSP-CQSZACIVSA-N 310.438 2.099 0 1 DEAF CC(C)[C@H](CCC(=O)O)C(=O)N1c2ccccc2C[C@@H]1C(=O)O 28263581 DNDWBNPBTHBBHR-GXTWGEPZSA-N 319.357 2.166 0 1 DEAF O=C(O)C(=O)CC(=O)c1ccc(NC(=O)c2ccccc2)s1 38882570 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O=C(O)C[C@@H]1c2ccccc2-c2nc3nc(O)nc(O)c3cc21 587561736 VJLGLQLODDWKHG-SECBINFHSA-N 309.281 2.023 0 1 DEAF CCCCS(=O)(=O)N[C@@H](c1nc2cnccc2[nH]1)C(C)C 586933698 WKQQIIPQKXLLKJ-CYBMUJFWSA-N 310.423 2.375 0 1 DEAF COc1cc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2cn1 586924109 HPGCJJMODSUIJN-BQYQJAHWSA-N 315.354 2.411 0 1 DEAF COc1cncc2nc(CSc3nnc(S)s3)[nH]c12 587024572 CJYBTEMMACIEPA-UHFFFAOYSA-N 311.417 2.399 0 1 DEAF CCOC(=O)c1ccc2nc([C@H](NC)c3cccnc3)[nH]c2c1 587227547 ZOBXTINVRRWNPX-OAHLLOKOSA-N 310.357 2.443 0 1 DEAF CC(=O)[C@H](O)[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2C1=O 957820224 LUDYORCWMGSXBC-IKGGRYGDSA-N 324.332 2.138 0 1 DEAF COc1cc2ncnc(-n3nnc4ccccc43)c2cc1OC 5610446 ZGCNHQYKSXJZSD-UHFFFAOYSA-N 307.313 2.381 0 1 DEAF CCC(=O)NCCCn1c(C(=O)OC)cc2ccc(OC)cc21 13763025 WIJVDXLQIUBDDL-UHFFFAOYSA-N 318.373 2.353 0 1 DEAF COc1cc(O)ccc1[C@@H]1COc2cc(O)cc(OC)c2C1=O 14758847 VXWBAOPTFLXYTN-LBPRGKRZSA-N 316.309 2.474 0 1 DEAF endogenous,in-man CCCCCCC1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCO 4213708 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CC[C@H](C)C=C(C)[C@@H]1OC(=O)c2c(oc(=O)c(C)c2O)[C@]1(C)O 2356527182 YBONTDYMZATFHX-GVLSTKRJSA-N 322.357 2.393 0 1 DEAF CC[C@H](C)[C@@H](CO)NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1 2356567260 NNSXLDBLULEPIJ-GXFFZTMASA-N 320.389 2.322 0 1 DEAF CN(C)C1=N[C](Nc2ccc(C(N)=O)cc2)Nc2ccccc21 2356827486 OOSZWBCBKZVAFO-UHFFFAOYSA-N 308.365 2.078 0 1 DEAF NS(=O)(=O)c1ccc(CNc2ccc3ccccc3n2)cc1 25539526 KWJCYXHVLFJISS-UHFFFAOYSA-N 313.382 2.494 0 3 DEAF Cc1c[nH]c2ncnc(N3CC[C@@H](NC(=O)c4ccccc4)C3)c12 53244018 KOXOYCKSGKSAKU-CQSZACIVSA-N 321.384 2.275 0 1 DEAF CN1[C@@H]2CCC[C@@H]1CC(NC(=O)c1c3ccccc3nn1C)C2 100379988 INMQDEMSQWWCSB-ZIAGYGMSSA-N 312.417 2.318 0 1 DEAF CCOc1ccccc1NC(=O)[C@@H](CN(C)CC)N(C)CC 26006523 UFKLAIFNSJRXHJ-OAHLLOKOSA-N 307.438 2.296 0 1 DEAF CC(C)NC[C@@H](O)COc1ccc(SCn2cccn2)cc1 27556036 XFYYMQBDFLUXDW-CQSZACIVSA-N 321.446 2.371 0 1 DEAF CC(C)Nc1nc(N)c(C(=O)Nc2ccccn2)nc1Cl 28128982 INBCSHHGWOUOTC-UHFFFAOYSA-N 306.757 2.180 0 1 DEAF C[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)CCC(=O)O 25109891 CIKHLNZSHRJHDP-SNVBAGLBSA-N 315.262 2.004 0 1 DEAF Nc1ccc2cccc3c2c1C(=O)N([C@H]1CN2CCC1CC2)C3=O 29339553 SELOZYYVDMLKPP-HNNXBMFYSA-N 321.380 2.112 0 1 DEAF c1ccc(CO[C@@H]2CO[C@@H]3[C@H](NCc4ccco4)CO[C@@H]23)cc1 2356809872 ATWWJBCWPMBCRN-TVFCKZIOSA-N 315.369 2.121 0 1 DEAF Nc1nc(N2CCNCC2)c2oc3cccc(Cl)c3c2n1 73195762 CBVVKORODXSLHC-UHFFFAOYSA-N 303.753 2.021 0 1 DEAF O=C(Cn1ccnc1)c1ccc(S(=O)(=O)C(F)(F)F)cc1 82149220 KGMJHINKQMWNES-UHFFFAOYSA-N 318.276 2.060 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@H](C)[C@@H]4[C@H](C2)N(C)CC[C@@]341 195036001 XENDXLLQEKTAFL-AXYLWVHRSA-N 313.397 2.179 0 1 DEAF CC[C@@H]1[C@@H]2[C@H](CCCN3C(=O)CC[C@H]23)O[C@]12C=C(C)C(=O)O2 238747811 DVRWOSGUHQABHJ-UWRURVRSSA-N 305.374 2.012 0 1 DEAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)[C@H](OC)C2=O 238749759 LYMBVZZATPTWFW-IAGOWNOFSA-N 316.309 2.438 0 1 DEAF CN(C)Cc1csc(-c2ccc3c(O)nc(O)nc3n2)c1 587564438 SKHRJKWYBAWSFR-UHFFFAOYSA-N 302.359 2.226 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c[nH]c(C(=O)O)c1)O2 587395705 GKAVITAKRVPDAV-INIZCTEOSA-N 300.314 2.484 0 1 DEAF COC(=O)c1cc2[nH]c([C@@H](N)c3ccsc3)nc2cc1OC 587025779 QPTURRUQCBKNQQ-ZDUSSCGKSA-N 317.370 2.468 0 1 DEAF C[C@@]1(n2nc3cc2Oc2ccc(F)cc2-3)CCS(=O)(=O)C1 587876185 MCFXSLRLKVVHBZ-CQSZACIVSA-N 308.334 2.329 0 1 DEAF Cc1ccnc2[nH]c(CS(=O)(=O)NC3CCC(C)CC3)nc12 586953234 QBVALIPLKFNMOJ-UHFFFAOYSA-N 322.434 2.264 0 1 DEAF CCOC(=O)c1cc2n(n1)[C@H](C(=O)O)Nc1cc(Cl)ccc1-2 13472591 NCWXAUCYOIOINI-GFCCVEGCSA-N 321.720 2.389 0 1 DEAF COC[C@@H](C(=O)Oc1c(OC)cccc1OC)N1CCCCC1 29567385 OUVOBYKDBOWJCZ-ZDUSSCGKSA-N 323.389 2.110 0 1 DEAF N[C@H](C1CCCCCCC1)[C@H](O)C(=O)NOc1ccccc1 27995609 HLBAWLVLHPUIKR-CVEARBPZSA-N 306.406 2.145 0 1 DEAF CC(=O)SC[C@H](C)C(=O)N1CCc2ccccc2[C@H]1C(=O)O 29562362 RQNJZJWVHWXXPD-HZMBPMFUSA-N 321.398 2.113 0 1 DEAF O=C1Nc2ccccc2O[C@H]2C[C@H]1N(Cc1nccs1)C2 2356419097 HKLIHYVFHFDRLL-CMPLNLGQSA-N 301.371 2.117 0 1 DEAF COc1cc([C@H](C)N2CCOCC2)ccc1OC(=O)N(C)C 299827642 GQLRLNHIQDEUHG-LBPRGKRZSA-N 308.378 2.149 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cnn4ncccc14)[C@@H](C2)C3=O 587435535 GTQYOEGVAWZUFJ-GTNSWQLSSA-N 307.309 2.227 0 1 DEAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cncnc2[nH]1 587039575 GWULSLRQTNBGOS-VIFPVBQESA-N 307.379 2.335 0 1 DEAF Cc1cnc2[nH]c(-c3cnc4ncnn4c3C(F)F)nc2c1 587128054 GCAQWUQSJVLTOC-UHFFFAOYSA-N 301.260 2.309 0 1 DEAF Cc1ccc(-c2nc(-c3nc4c(O)nc(N)nc4[nH]3)cs2)o1 587016413 LGLUFIFKRTZLFR-UHFFFAOYSA-N 314.330 2.333 0 1 DEAF COc1ccc2c(c1OC)[C@](C)(c1cnc(N)o1)N(C)[C@@H](C)C2 962571275 OUSYAVBSSNCSHK-BTDLBPIBSA-N 317.389 2.414 0 1 DEAF O=C1Nc2ncccc2[C@]12c1c(F)cccc1C[C@H]1CCCN12 963108349 OTQQGVIVIRAZNQ-XIKOKIGWSA-N 309.344 2.437 0 1 DEAF CCOC(=O)C1=C(C(C)C)NC(=S)N[C@@H]1c1cccc(O)c1 202707338 JGFOKSUOYSGHIT-CQSZACIVSA-N 320.414 2.384 0 1 DEAF CC(C)CN1CCc2c(sc3nc(N(C)C)oc(=O)c23)C1 13678163 NYFSCSHFDXTEPE-UHFFFAOYSA-N 307.419 2.330 0 1 DEAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2CO)cc1 2356426293 TYRGFXFXCUBZAE-SJKOYZFVSA-N 316.309 2.031 0 1 DEAF O=C(CN1C[C@@H](c2ccccc2)CC1=O)NCCc1ccccc1 4924397 QIWWBYRZEUFRBF-SFHVURJKSA-N 322.408 2.361 0 1 DEAF Cc1cccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)n1 4925214 SHBYBDWQEWOFAY-UHFFFAOYSA-N 323.352 2.259 0 1 DEAF COc1ccc2c3c1O[C@H]1[C@@H](OC)C=C[C@@H]4[C@H](C2)N(C)CC[C@@]341 100771628 HGPQAWTZLJXCTC-MGYLJIMESA-N 313.397 2.155 0 1 DEAF endogenous,in-man CS[C@@]1(C)C(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc21 29414302 PTPOEROYLRTVIA-ANRSDYALSA-N 303.387 2.077 0 1 DEAF CC(=N)NCCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 26027753 QGTSGAVLRXOWME-OEMOTLHWSA-N 309.410 2.264 0 1 DEAF O=C([C@@H]1C[C@@H](NCc2ccccc2)CN1)N1Cc2ccccc2C1 40845110 BCZDZAZLTVKVSQ-MOPGFXCFSA-N 321.424 2.049 0 1 DEAF c1ccc2c(c1)=NC1=C3[C@H]4CC[C@H]([C@@H]5CCCN=C54)N3CCC=21 238739610 SEOYRQOJGBVFNO-YQQAZPJKSA-N 303.409 2.031 0 1 DEAF COC(=O)c1ccnc2[nH]c(C(C[C@H]3CCCN3)=C(F)F)nc12 587087037 AOPWDZQFSNJEJR-MRVPVSSYSA-N 322.315 2.494 0 1 DEAF COc1ccc(C=O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1OC 587786094 HMNFMBCLJWNUFO-UHFFFAOYSA-N 324.340 2.344 0 1 DEAF C[C@H](CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)CC(=O)O 587962946 LIMXIWUAMMJMAK-SECBINFHSA-N 301.346 2.491 0 1 DEAF Nc1cc(-c2nc3cc(Cl)ncc3[nH]2)ccc1CC(=O)O 587250719 XWIMWPYWTLMCDY-UHFFFAOYSA-N 302.721 2.488 0 1 DEAF COc1ccc(NC(=O)COC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)cc1 169335042 QSUBLOSXEHSKHX-ZOWXZIJZSA-N 301.342 2.389 0 1 DEAF COc1ccc(O)cc1NC(=O)NC1C[C@@H]2CC[C@H](C1)N2C 29562242 PCDXJHWWEUVUFX-YOGCLGLASA-N 305.378 2.148 0 1 DEAF O=C(COC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2)NCc1ccc(F)cc1 104188539 JEUPBRFQQQWCQK-GZBFAFLISA-N 303.333 2.197 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C=C1C 2356627514 LCWPLRGURNGJEW-MBEZOWKRSA-N 308.374 2.143 0 1 DEAF O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2c(c1)OCC2 35965603 DALYGLORISGCQQ-QGZVFWFLSA-N 300.358 2.043 0 1 DEAF Cc1cccc(C[C@H](C)n2nnc3c(N)nc(C4CC4)nc32)n1 84704010 SXTJZHMGHBEGKL-JTQLQIEISA-N 309.377 2.188 0 1 DEAF O=C(c1ccnn1C(F)F)n1ncc2ccc(Cl)cc2c1=O 587651889 QVQPJCLFRYVTJC-UHFFFAOYSA-N 324.674 2.330 0 1 DEAF CCOC(=O)c1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)[nH]n1 587397996 ZQQGCMWYRYZKKG-AWEZNQCLSA-N 315.329 2.184 0 1 DEAF CS(=O)(=O)Nc1ccc(-c2nc3ncnc(Cl)c3[nH]2)cc1 586950738 KVVCSOHFDQWRLJ-UHFFFAOYSA-N 323.765 2.045 0 1 DEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(N)=O)N1 587745267 DYWUSSWKSCLNLO-UHLUBPPHSA-N 315.186 2.213 0 1 DEAF COC(=O)[C@@]1(C(F)(F)F)NCCc2c(OC)ccc(Cl)c21 963257145 IEUSCWIYMQBVTG-LBPRGKRZSA-N 323.698 2.425 0 1 DEAF COc1cc(O)ccc1[C@@H]1COc2cc(O)cc(O)c2C1=O 5999176 VODZWHSRITUHNI-NSHDSACASA-N 302.282 2.171 0 1 DEAF endogenous,in-man O=c1cc2n(cc1O)CCN(Cc1c(F)cccc1Cl)C2 1857586982 CRHVGSLDKWWNAT-UHFFFAOYSA-N 308.740 2.362 0 1 DEAF O=C(O)c1cccc(CCCCCC(=O)N2CCOC2=O)c1 1857755543 BWUSZSYYPXVRFT-UHFFFAOYSA-N 305.330 2.467 0 1 DEAF Cn1cnc(/C=C/C(=O)O[C@H]2CC=CCC[C@@H]3C=C[C@H]2O3)c1 1857742818 APDYRCFEGORPIQ-RRXKBAEESA-N 300.358 2.409 0 1 DEAF CCCCC[C@H](O)C[C@H](O)[C@H](O)C[C@H]1OCc2c(O)cccc21 2356324679 JPNLCADTWLAJNU-DUOKCRBOSA-N 324.417 2.407 0 1 DEAF C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)C(N)=O 6006501 XXDGCWWPOLJGKI-FIAUESIKSA-N 317.429 2.345 0 1 DEAF O=C1N(c2ccccc2)C[C@@H]2CN(Cc3cccnc3)CCN12 2356288175 XKZYNFGJGVWNIN-KRWDZBQOSA-N 308.385 2.208 0 1 DEAF N=C1NC(c2ccccc2)=C(CC(=O)O)[C@@H](c2cccnc2)N1 103262261 LIRYWBCBUIBNAW-MRXNPFEDSA-N 308.341 2.136 0 1 DEAF Cc1ccc(OCCCOc2nc3ncccc3c(=O)[nH]2)cc1 58583564 VKAWSVKACCEAFW-UHFFFAOYSA-N 311.341 2.474 0 1 DEAF CCOC(=O)c1ccccc1NC(=O)[C@](C)(O)C(F)(F)F 26375510 HGSSEBFUQRBVRN-LBPRGKRZSA-N 305.252 2.115 0 1 DEAF CCOC[C@@H]1O[C@](COCC)(OCC)[C@H](OCC)[C@H]1OCC 2356405953 JDARBQMSFNJFQC-JONQDZQNSA-N 320.426 2.001 0 1 DEAF COc1ccc([C@H]2c3ccc(O)cc3O[C@H]3N=CNC(=O)[C@H]23)cc1 64448472 FTYGHHOIUQWKAV-XYJFISCASA-N 324.336 2.026 0 1 DEAF O=C(NC(=S)N1CCNC1=S)c1cc2ccccc2s1 33978383 CCHBHSUIVKYJHR-UHFFFAOYSA-N 321.452 2.106 0 1 DEAF O=C1CC[C@@H](C(=O)NCc2cc(C(F)(F)F)ccc2Cl)N1 1911570636 IVGWLEWHCUZGCO-JTQLQIEISA-N 320.698 2.254 0 1 DEAF CNc1cc(C(=O)N[C@@H](c2cccs2)C2CC(O)C2)ccn1 230565635 SZLHZPVWGOFSJP-KOHJWAIASA-N 317.414 2.427 0 1 DEAF N=c1[nH]cc2nc(-c3cc(F)cc(Br)c3)nc-2[nH]1 587161196 MSXZNWAFRHZJAF-UHFFFAOYSA-N 308.114 2.286 0 1 DEAF CCc1ccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2c1 587259258 BBGDLLJYGVOLII-AWEZNQCLSA-N 308.385 2.467 0 1 DEAF Oc1nc(O)c2ccc(-c3cncc(Br)c3)nc2n1 587366734 PUUFNMNXNMGQPN-UHFFFAOYSA-N 319.118 2.261 0 1 DEAF COC(=O)c1ccc2nc(COc3ccc(F)cc3)[nH]c2n1 587169174 VCLJIZUQAIGRTP-UHFFFAOYSA-N 301.277 2.463 0 1 DEAF CN(C)CCNC(=O)C1=C(Cc2ccncc2)c2ccccc2C1 13493506 OATWUYJMZFPPQE-UHFFFAOYSA-N 321.424 2.312 0 1 DEAF CN(C)C(=S)SCc1cc(=O)c(O)c(Br)o1 214966 PIJWYYOGVAZFDN-UHFFFAOYSA-N 324.221 2.188 0 1 DEAF CC(=O)N1CCOC[C@@H](Oc2ccc(C(F)(F)F)cc2)C1 2356348036 WLRHXRBYKGCZOR-ZDUSSCGKSA-N 303.280 2.332 0 1 DEAF COc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2)cc1 4079224 NEWMOKGRNPVDLF-HMEQZMJYSA-N 305.399 2.138 0 1 DEAF O=C(c1ccc(-c2ccncc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1 103257325 ISLVRGMQWAJELQ-GASCZTMLSA-N 307.397 2.430 0 1 DEAF CCOC(=O)N1C(=O)[C@@H](CC)[C@H]1Oc1ccc(C(=O)O)cc1 27630422 OLAOLAIUHCCEIE-DGCLKSJQSA-N 307.302 2.115 0 1 DEAF CCOC(=O)N1C(=O)[C@H](CC)[C@H]1Oc1ccc(C(=O)O)cc1 27630410 OLAOLAIUHCCEIE-WCQYABFASA-N 307.302 2.115 0 1 DEAF Cc1cc(C)c(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)c(C)c1 64512038 HVJSJHOFRJRHNU-ZOBORPQBSA-N 303.358 2.429 0 1 DEAF COc1ccccc1-c1ccccc1C[S@@](=O)CC(N)=O 73296009 FWAQFGWLUBKPMY-NRFANRHFSA-N 303.383 2.096 0 1 DEAF COc1c(O)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O 14644691 ONKNGUOZRAKQPG-UHFFFAOYSA-N 316.265 2.291 0 1 DEAF biogenic COC(=O)[C@@H](C)C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442734 LGTCCWRHUSGONT-DKRRZFASSA-N 304.342 2.401 0 1 DEAF O=C(O)CSc1ncccc1-c1nc2ncnc(Cl)c2[nH]1 586967225 REBXLZVDRWTQFR-UHFFFAOYSA-N 321.749 2.245 0 1 DEAF O=c1c2cc(Cl)ccc2cnn1-c1ccc(-n2cccn2)nn1 587653136 QIDPRKDKFWKOEK-UHFFFAOYSA-N 324.731 2.015 0 1 DEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(N)=O)N1 587749630 PUJJCFGQESDFBJ-CPFSXVBKSA-N 315.186 2.213 0 1 DEAF Cn1nnc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1C(F)F 587128773 QAAQYJCYBSRQTR-UHFFFAOYSA-N 319.197 2.056 0 1 DEAF O=C(O)CCC[C@@]1(c2cccnc2)NCCc2ccc(O)cc21 963328784 IVYWZYAUIZLRSV-SFHVURJKSA-N 312.369 2.431 0 1 DEAF O=C(C1CCCCC1)N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 92539377 VJJCXFAESRLSJA-UHFFFAOYSA-N 321.377 2.412 0 1 DEAF Cc1cc(=O)c(O)c([C@H](O)c2ccccc2Br)o1 1857774997 ZLCKQVNBHKFGSD-LLVKDONJSA-N 311.131 2.498 0 1 DEAF CC[C@H]1C[C@@]1(NC(=O)C1=C[C@H](CC)C[C@H]2C(=O)CC[C@@H]12)C(=O)O 14930551 FMGBNISRFNDECK-WUILDGTKSA-N 319.401 2.308 0 1 DEAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]([C@@H]2CCN=C2S)N1 6576346 YHAYSIGUKKXZJH-TVYUQYBPSA-N 315.398 2.156 0 1 DEAF endogenous,in-man CCOC(=O)[C@@H](O)[C@]12N[C@@H](Cc3ccccc31)c1ccccc12 100649184 WNRJBUZJTBAGQQ-SCTDSRPQSA-N 309.365 2.055 0 1 DEAF COCC(=O)Nc1c(C(=O)N2CCCC2)oc2ccccc12 9265603 JOXVMYYEUSUILE-UHFFFAOYSA-N 302.330 2.254 0 3 DEAF CC(=O)OC(C)(C)[C@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 2356713460 JKUBJCFTYIHGOF-LLVKDONJSA-N 304.298 2.144 0 1 DEAF NNc1nnc(-c2ccccc2I)s1 27992371 BGYDOWRLTMDIBC-UHFFFAOYSA-N 318.143 2.095 0 1 DEAF COc1ccc(C(=O)N[C@@H]2N=C(C)c3ccccc3NC2=O)cc1 35899612 QKCFJNNWOSSBGO-INIZCTEOSA-N 323.352 2.212 0 1 DEAF NC[C@@H](C(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1ccccc1 140898802 VRTIYEVICIOFFV-MRXNPFEDSA-N 307.353 2.209 0 1 DEAF Cc1cccc(-c2noc(C3CN(C(=O)[C@H]4CCCO4)C3)n2)c1 95577170 FKAMTDPGIKKBTN-CQSZACIVSA-N 313.357 2.150 0 1 DEAF CCS(=O)(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1 474606212 HTPBUYMKFQZQOW-UHFFFAOYSA-N 302.359 2.387 0 1 DEAF CSc1nc(O)c2c(n1)NC(=O)[C@H](Cc1ccccc1)C2 653718501 MIPYUXJIVZVIDP-SNVBAGLBSA-N 301.371 2.258 0 1 DEAF COC(=O)[C@H](C)C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442736 LGTCCWRHUSGONT-KSYCPYKJSA-N 304.342 2.401 0 1 DEAF COc1ccc2cccc([C@@H](CO)CNC(=O)C(F)F)c2c1 1772633410 XZEYGNFLOALHLU-LLVKDONJSA-N 309.312 2.306 0 1 DEAF CC1(C)C=C(n2ccccc2=O)c2cc(C(=N)NO)ccc2O1 13795395 KEZBCWIGKPWZFZ-UHFFFAOYSA-N 311.341 2.213 0 1 DEAF CC[C@@H](O)CNC(=O)c1c(-c2ccc(OC)cc2)noc1C 774141 BOTZUAZYYRUSDQ-GFCCVEGCSA-N 304.346 2.159 0 1 DEAF O=C(OC[C@@H]1C[C@@H](C2(O)CCCCC2)C(=O)O1)c1ccccc1 1651490 UUEZLOIPRZRQIB-LSDHHAIUSA-N 318.369 2.470 0 1 DEAF [18F]c1cccc(N2CCN(Cc3cnn4ccccc34)CC2)n1 100076874 PWOUQMPSBBVTMJ-SQZVAGKESA-N 310.367 2.191 0 1 DEAF CCCCc1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1 27653581 YHPSOVZUGUVGLS-UHFFFAOYSA-N 314.437 2.052 0 1 DEAF COCCNC(=O)[C@@]1(C)CCCN(Cc2cccc(F)c2)C1 61904691 HKDOULZJUPDTBE-KRWDZBQOSA-N 308.397 2.190 0 3 DEAF COC(=O)[C@H]1Cc2c(n(C)c3ncccc23)[C@@H](c2ccccc2)N1 28867554 CGTODUXMJWXTBC-HZPDHXFCSA-N 321.380 2.350 0 1 DEAF C[C@@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C[C@H](O)CC(=O)O1 4655045 WWSNTLOVYSRDEL-ARAASWILSA-N 306.402 2.353 0 1 DEAF biogenic CC(C)N1C(=O)N(C(C)C)[C@]2(OC(=O)c3ccccc32)C1=O 40763057 PTHBECDTVZPEHG-MRXNPFEDSA-N 302.330 2.091 0 1 DEAF CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1 84726902 FBTWWPKAGBUCIB-UHFFFAOYSA-N 306.391 2.252 0 1 DEAF in-vitro CC(=O)Nc1cc(N2CCC[C@H]2C)nc(-n2nc(C)cc2C)n1 40390984 FINGQUKKTRAYQK-LLVKDONJSA-N 314.393 2.226 0 1 DEAF CCCCc1nc2nc(N3C[C@H](C)O[C@@H](C)C3)ccc2[nH]c1=O 82231598 ZDKFJENMLWGRQC-RYUDHWBXSA-N 316.405 2.274 0 1 DEAF O=C1N=NC(CN2c3cccc4cccc(c34)S2(=O)=O)=N1 618014097 GGJHDZCEWNQIRX-UHFFFAOYSA-N 300.299 2.333 0 1 DEAF CC(C)c1csc(NC(=O)[C@@H]2NNC(=O)[C@@H]3CCCC[C@H]32)n1 618013187 MCVVPZKASLRPJT-CKYFFXLPSA-N 322.434 2.014 0 1 DEAF COc1cc(-c2nc3ccc(CO)cc3[nH]2)cc(OC)c1O 587786945 YXZFXWFWKBKLMW-UHFFFAOYSA-N 300.314 2.445 0 1 DEAF CCCC[C@@H](C(=O)OCC)c1ccc2c(O)nc(O)nc2n1 587559485 JCPAEMHNLGYLFF-SECBINFHSA-N 305.334 2.273 0 1 DEAF NS(=O)(=O)c1ccc(F)c(-c2nc3ccc(F)cc3[nH]2)c1 587141998 IAUMXBOWWIGTNK-UHFFFAOYSA-N 309.297 2.156 0 1 DEAF CCOC(=O)C[C@]1(c2ccco2)NCCc2ccc(O)cc21 963340866 JJRCDFIWPLQSGN-KRWDZBQOSA-N 301.342 2.328 0 1 DEAF COc1ccc(S(=O)(=O)N2C[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2)cc1 13147398 NEWMOKGRNPVDLF-CRJCFHLZSA-N 305.399 2.138 0 1 DEAF CC(=O)NC1=C2CCCN3CCC[C@]4(O)[C@H](C1)C[C@@H](C)C[C@@]234 15216401 CGPDJXHKVJPAFZ-GLFJAGTFSA-N 304.434 2.186 0 1 DEAF C[C@@]1(OCc2ccccc2)OCc2c1[n+]([O-])c1ccccc1[n+]2[O-] 169321351 KUIVMILRJACESS-GOSISDBHSA-N 324.336 2.026 0 1 DEAF CC(C)NC(=O)N1CC[C@@H]2COC(=O)N2c2cc(F)ccc2C1 2356290641 YIQBEVYKGTYVDJ-CYBMUJFWSA-N 321.352 2.475 0 1 DEAF C/C=C1/CN2[C@@H]3C[C@]45C(=O)[C@@H]3[C@@H]1C[C@@H]2[C@@H]4N(C)c1ccccc15 103550912 GUDNSYYCOHLVJR-LDIOKZQSSA-N 306.409 2.364 0 1 DEAF biogenic,in-vitro CNC(=O)[C@H](OC)c1ccccc1COC(=O)c1ccccc1 103177170 UHAFXWBCRJCJND-MRXNPFEDSA-N 313.353 2.477 0 1 DEAF COC(=O)[C@@H]1C2=CC(=O)O[C@]2(OC)C[C@]2(C)[C@H](C)CC[C@@]12C 2356501144 POMFIIVAPHNALP-HDEHWXGRSA-N 308.374 2.448 0 1 DEAF CCC=CC[C@H]1[C@@H](C(=O)N[C@@H](C(=O)O)[C@@H](C)CC)CC[C@H]1O 2356723988 YPKSWVPPHNOWDF-BTFPBAQTSA-N 311.422 2.345 0 1 DEAF CC[C@]12CCCN3C(=O)C(=O)[C@H]4c5ccccc5N(C(=O)CC1)[C@]432 2356765914 YGHNHIQMRLVAJP-MNEFBYGVSA-N 324.380 2.208 0 1 DEAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCC=C3)C(=O)O1 34058695 SUSWLWTZRAXBAV-INIZCTEOSA-N 300.358 2.497 0 1 DEAF CCOC(=O)c1cnc(-c2ccccc2OCC2CC2)[nH]c1=O 39243753 NXRODQNBHNHXBY-UHFFFAOYSA-N 314.341 2.402 0 1 DEAF CNC1CN(c2nc(N)nc3c2CCCC[C@@H]3c2ccccc2)C1 49035627 LOWPMKOPHIPBRS-OAHLLOKOSA-N 323.444 2.325 0 1 DEAF CN1CCCC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O 199261011 OIQHFETYDKJNJZ-LBPRGKRZSA-N 314.307 2.446 0 3 DEAF Cc1nn2c(CCC(=O)c3nc4ccccc4[nH]3)nnc2s1 95588661 FKDKFOSDEFYTCP-UHFFFAOYSA-N 312.358 2.186 0 1 DEAF Cn1ccnc1C(=O)N1CCO[C@@H](Cc2ccccc2Cl)C1 299850780 OEDZTERAOCGVOZ-ZDUSSCGKSA-N 319.792 2.157 0 1 DEAF CCOC(=O)[C@@]1(C(C)=O)CC(=O)c2ccc3c(c2O1)CCCC3 587525224 UBHMBERQAXXBFH-SFHVURJKSA-N 316.353 2.422 0 1 DEAF Brc1cnc2c(-c3nc4ncc[nH]c-4n3)cccn12 587008806 XJBZHOWPFLHDLJ-UHFFFAOYSA-N 315.134 2.382 0 1 DEAF Nc1ccc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cn1 962728237 DCZWQVSXNXPRSQ-TZMCWYRMSA-N 321.302 2.399 0 1 DEAF Cc1cccc(-c2nc(NC(=O)NN3CCOCC3)cs2)c1 13553617 BWFAIBMMDXRSCE-UHFFFAOYSA-N 318.402 2.487 0 1 DEAF NC(=O)c1nc(-c2ccncc2)sc1NC(=O)c1ccoc1 150001191 NGKOVCKIYFQXLM-UHFFFAOYSA-N 314.326 2.149 0 1 DEAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(C)c2ccc(OC)cc21 206032523 ARSDYLSCEDWHPL-HNNXBMFYSA-N 314.341 2.239 0 3 DEAF CC(C)(C)C(=O)[C@@H](Oc1cccc2nonc12)n1cncn1 539736 PODIEYIBRDGSNM-CYBMUJFWSA-N 301.306 2.007 0 3 DEAF Cc1cc(-c2ccsc2)nnc1NCCN1CCOCC1 27623263 OWNCAJBLUVKXDY-UHFFFAOYSA-N 304.419 2.258 0 1 DEAF Cc1cccc(Nc2nc(Cl)nc(OCC(=O)O)n2)c1C 29393254 WOGLFMJJMIRMPR-UHFFFAOYSA-N 308.725 2.349 0 1 DEAF CC(=O)OC[C@]1(O)CC[C@@H]2[C@@H]3[C@@H]1CC[C@@]3(C(=O)O)CC2(C)C 2356693784 OXEKRCITAJZJEQ-RAZVHJQOSA-N 310.390 2.218 0 1 DEAF O=C(NC[C@@H]1CC[C@@H]2[C@@H](CN2Cc2ccccc2F)O1)C1CC1 95869275 ZUIPTVBLKBOPDJ-USXIJHARSA-N 318.392 2.084 0 1 DEAF Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)OCO2 96271507 WKFCICZVYQQZTF-UHFFFAOYSA-N 318.402 2.297 0 1 DEAF O=C(NC[C@H]1CC[C@@H]2[C@@H](CN2Cc2ccccc2F)O1)C1CC1 95797435 ZUIPTVBLKBOPDJ-DJIMGWMZSA-N 318.392 2.084 0 1 DEAF COc1ccc2c3c1O[C@@H]1C(=O)C[C@@H](C)[C@@H]4[C@@H](C2)N(C)CC[C@]314 253636282 XENDXLLQEKTAFL-XZJCFUDXSA-N 313.397 2.179 0 1 DEAF CCC[C@H](C)Nc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C 299885178 VBDWEVHDAUCFRE-QWHCGFSZSA-N 305.426 2.087 0 1 DEAF CNC(=O)c1cnc2c(C)cnn2c1Nc1cccc(OC)c1 653799632 XVTNIVUTUTUQJM-UHFFFAOYSA-N 311.345 2.150 0 1 DEAF COc1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1S 587562606 HMVMJBJUEORUHU-UHFFFAOYSA-N 301.327 2.400 0 1 DEAF COc1cc(-c2nc3nc(Cl)c[nH]c-3n2)cc(OC)c1O 587784921 FJDQFXRXLOWTKO-UHFFFAOYSA-N 306.709 2.348 0 1 DEAF CCCc1sc(N)nc1-c1nc2c(C(=O)OC)ccnc2[nH]1 587013375 NAMSWJUDDYBPDX-UHFFFAOYSA-N 317.374 2.403 0 1 DEAF O=C(N[C@@H]1CCc2ccccc21)[C@@H]1CCCN(c2cnccn2)C1 6746745 NUWBVQGOFNGLEF-NVXWUHKLSA-N 322.412 2.497 0 1 DEAF Cc1cc(C)c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)c(C)c1 28863942 HVJSJHOFRJRHNU-DGAVXFQQSA-N 303.358 2.429 0 1 DEAF COc1cc(C=CC(=O)N2C=CCCC2=O)cc(OC)c1OC 2356422201 JGGPBBZWGYVZLP-UHFFFAOYSA-N 317.341 2.388 0 1 DEAF CN(C)c1ccc(-c2cn(-c3ccc(OCCO)cc3)nn2)cc1 28701640 FMKDBJJRLPNTKU-UHFFFAOYSA-N 324.384 2.371 0 1 DEAF CC(C)(C)NC[C@@H](O)COc1ccc(Cl)cc1/C=C/CO 40620017 UURSDZIPLGIDSV-ISZGNANSSA-N 313.825 2.473 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1-c1nnc(C)c(O)n1 587871336 FTLGUTTUSZVQTB-UHFFFAOYSA-N 315.308 2.276 0 1 DEAF Cc1oc2c(c1-c1nc3[nH]c(=N)[nH]c(Cl)c-3n1)C(=O)CCC2 586904385 UMASAUXBXWWGBU-UHFFFAOYSA-N 317.736 2.458 0 1 DEAF CCOC(=O)CNC(=O)NCc1cccc(-c2ccncc2)c1 584905158 RQULFHOUPQXHRG-UHFFFAOYSA-N 313.357 2.111 0 1 DEAF in-vitro CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cnccc2[nH]1 587194418 SGOLKCKNGDMJLJ-GFCCVEGCSA-N 319.409 2.475 0 1 DEAF Cn1cccc1C(=O)N1C[C@H]2ON=C(c3ccc(F)cc3)[C@H]2C1 74379047 KDHWHRAXKGIURX-DZGCQCFKSA-N 313.332 2.039 0 1 DEAF CC[C@@H](O)CNCCOCCOc1cc(Cl)ccc1C 1857653392 XYEAIWSHGVWAPN-CQSZACIVSA-N 301.814 2.404 0 1 DEAF Cc1cc2cnccc2cc1NC(=O)NCC(=O)N1CCCC1 1772625150 YQQBSHGULIRAED-UHFFFAOYSA-N 312.373 2.287 0 1 DEAF O=C(O)CCc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 5933754 LRHIARXNXZJVQS-UHFFFAOYSA-N 324.340 2.360 0 1 DEAF Fc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1I 13491715 IVSRSMVTILYLMK-QXFUBDJGSA-N 318.133 2.433 0 1 DEAF CC(=O)SC[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)c1ccccc1 13901793 WYYPVZLQPFFZGA-MJVIPROJSA-N 323.414 2.275 0 1 DEAF O=[N+]([O-])/C=C1\NC[C@@H]2CCC[C@@H]2N1Cc1ccc(Cl)nc1 169318934 VICQWKBCNVNRCF-MFJZSDPFSA-N 308.769 2.385 0 1 DEAF O=C1N(CC2CCNCC2)c2ccccc2[C@]1(O)c1ccccc1 1857584064 RQSCBGBCKURFBN-HXUWFJFHSA-N 322.408 2.269 0 1 DEAF NC(=O)N(O)C[C@H]1COc2ccc(Oc3ccccc3)cc2O1 16308 XOLKNHSFXBOXGJ-ZDUSSCGKSA-N 316.313 2.389 0 1 DEAF Cc1c(O)c(C(=O)O)c2c3c1[C@H](C)[C@H](C)O[C@@H]3C[C@@](C)(O)O2 2356406950 LXFOIITYEVPGJX-RDYNXMGTSA-N 308.330 2.453 0 1 DEAF Cc1ccc(NC(=O)CSc2nc(O)[nH]c3ncnc2-3)cc1 9704043 INSAUNCQTJDSFO-UHFFFAOYSA-N 315.358 2.049 0 1 DEAF C[C@@H](c1ccc(Cl)cc1F)[C@H](N)C(=O)N1CC[C@H](F)C1 53132668 SLUCNYSXWVHVHL-FWDPORAESA-N 302.752 2.480 0 1 DEAF CC(C)(C)c1cccc(CC[C@](N)(C(=O)O)[C@H]2C[C@@H]2C(=O)O)c1 27209529 BWFVXAXNOHVGDY-SUNYJGFJSA-N 319.401 2.420 0 1 DEAF CCCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1 29210812 FVZDIWHXXGHACI-MRXNPFEDSA-N 323.433 2.310 0 1 DEAF CSc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc1 64512202 WFWBHLDSJNOGFB-YVECIDJPSA-N 307.371 2.225 0 1 DEAF CC(=O)O[C@@H]1CC(=O)C(C)=C2[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@@]21C 13321056 UIOWPVNQQYCUNQ-RITXTRTKSA-N 306.358 2.185 0 1 DEAF biogenic CCCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@H](C)CN2 82212023 ZLRXFJPFBRSTMO-GFCCVEGCSA-N 320.437 2.399 0 1 DEAF 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)N2Cc1ccc(F)c(F)c1 261188015 YDLWLZDVUCXHBW-XQLPJVOFSA-N 301.336 2.225 0 1 DEAF Oc1nc(S)nc2[nH]c(CCOCc3ccccc3)nc12 587566815 YPFJTNOTMREQNS-UHFFFAOYSA-N 302.359 2.107 0 1 DEAF Nc1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 13672070 GUHVOLIPXZEVIZ-UHFFFAOYSA-N 311.732 2.269 0 1 DEAF CCCn1c(=O)n(C[C@H](C)F)c(=O)c2[nH]c(C3CCCC3)nc21 13778222 CUKFVHUCWRAPGZ-JTQLQIEISA-N 322.384 2.312 0 1 DEAF COc1ccc(OC)c(C(=O)CS(=O)(=O)c2ccccc2)c1 28874694 APFJNTNXCIZPFY-UHFFFAOYSA-N 320.366 2.360 0 1 DEAF COc1cc(-c2cccc(N)n2)c(OC)cc1OCCN(C)C 28377081 QSCHONIREQULLB-UHFFFAOYSA-N 317.389 2.288 0 1 DEAF CC(C)(C)S(=O)(=O)N1C[C@H]2CCC=CCC=C2[C@@H]1CCO 61924368 QTVJYVPFGMWZID-HIFRSBDPSA-N 313.463 2.464 0 3 DEAF CCCCNC(=O)[C@@H]1CCCN1C(=O)c1csc(CC)n1 82073156 YENNBPPWBACXHX-LBPRGKRZSA-N 309.435 2.226 0 1 DEAF Cc1c(O)c(C)c2c(c1O)C(=O)[C@@H](O)[C@H](c1ccccc1)O2 96086447 HDEMWSJTNCFIGR-WBVHZDCISA-N 300.310 2.392 0 1 DEAF in-vitro COc1ccc(O)c(C(=O)[C@H](CO)c2ccc(OC)c(O)c2)c1 238752605 JLYSYPIJNNKUSG-CYBMUJFWSA-N 318.325 2.074 0 1 DEAF CN(C)CCCNc1nc2cccc(N(C)CCN(C)C)c2o1 299839379 RBEKJQYQCUFGRL-UHFFFAOYSA-N 319.453 2.189 0 1 DEAF CC(C)n1c(=O)ccc2cnc(N[C@H]3CC[C@H](O)CC3)nc21 473121555 PTVSTQCTVOIQBP-JOCQHMNTSA-N 302.378 2.088 0 1 DEAF O=C1[C@H]2CN(CC3CCOCC3)C[C@@H]2CN1c1ccsc1 299843188 OAJJWRONVCOEJB-HIFRSBDPSA-N 306.431 2.069 0 1 DEAF COC(=O)Cc1ccccc1-c1nc2cccc(C(N)=O)c2[nH]1 587783711 ZJMUWYAHTQFCII-UHFFFAOYSA-N 309.325 2.044 0 1 DEAF COCCn1ccnc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587432599 XBTNYBIJULNNJZ-MLGOLLRUSA-N 314.341 2.027 0 1 DEAF NC(=O)c1ccc2nc(CCC(=O)c3ccc(N)cc3)[nH]c2c1 587251800 OERPUPWAIDFUBQ-UHFFFAOYSA-N 308.341 2.060 0 1 DEAF NCCOCCOCCc1nc2ccc(C(F)(F)F)cc2[nH]1 587246316 PDOUPDWYWNXFJK-UHFFFAOYSA-N 317.311 2.116 0 1 DEAF CC1(C)C[C@@H](NC[C@H]2CCCO2)c2cc(C(N)=O)ccc2O1 758465 RDHAFFZZZPQCTB-TZMCWYRMSA-N 304.390 2.156 0 1 DEAF Cc1cc(C)n2nc(CC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)nc2n1 4078524 RIJPKCPIJWRPGM-BPNCWPANSA-N 315.421 2.225 0 1 DEAF C[C@@H]1Cc2cccc(C(=O)NC3C[C@@H]4CC[C@@H](C3)N4C)c2O1 101272098 XUKAXJRMTFYJKW-UGFHNGPFSA-N 300.402 2.365 0 1 DEAF CCNc1c(-c2ccn(C)n2)c(-c2ccccc2)nn(C)c1=O 28710311 GKEYIFVNASACHK-UHFFFAOYSA-N 309.373 2.280 0 1 DEAF NS(=O)(=O)c1ccc(-c2nonc2-c2ccccc2)cc1 215949044 OTJYOPHLHVBKRB-UHFFFAOYSA-N 301.327 2.051 0 1 DEAF O[C@H](C[C@H](O)c1ccccc1)C[C@@H](O)C[C@H](O)c1ccccc1 85648434 LZKJEHZOSHVRBN-RDGPPVDQSA-N 316.397 2.346 0 1 DEAF CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccccc2O)cc1 96258184 UTCOHZDYRNCEOG-UHFFFAOYSA-N 323.356 2.166 0 1 DEAF CN[C@H](c1cccnc1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587225015 UVFUNXRXTTXEPO-CYBMUJFWSA-N 300.293 2.104 0 1 DEAF CS(=O)(=O)c1cccc(-c2nc3ccc(CCO)cc3[nH]2)c1 586925656 IHYOABWCGLBCPU-UHFFFAOYSA-N 316.382 2.168 0 1 DEAF C=C(NC(C)=O)c1nc2c(Br)cnc(Cl)c2[nH]1 587203352 MCELVFQODNCPOG-UHFFFAOYSA-N 315.558 2.481 0 1 DEAF O=C(c1ccc(O)cc1O)n1cc2c(=O)oc3ccccc3c2n1 1772624101 QRYBYUNLQFJQSF-UHFFFAOYSA-N 322.276 2.242 0 1 DEAF CN1CCc2cc3c(c4c2[C@H]1[C@@H](O)c1cc(O)ccc1-4)OCO3 5966909 ZGGXXOSROSMGGX-IRXDYDNUSA-N 311.337 2.364 0 1 DEAF biogenic CC(C)=C[C@@H]1[C@H](CO[P@@](=O)(O)OP(=O)(O)O)C1(C)C 13542931 AORLUAKWVIEOLL-BDAKNGLRSA-N 314.211 2.451 0 1 DEAF in-vitro O=C(Nc1ncccc1F)c1cc(Oc2cncnc2)ccn1 167463102 FLOLRZZMIIAAQM-UHFFFAOYSA-N 311.276 2.450 0 1 DEAF COc1ccc(-c2noc(C(=O)NC3CC3)c2[C@@H](C)O)cc1 2356294203 NSVLNHNMSLWBFO-SECBINFHSA-N 302.330 2.296 0 1 DEAF COc1ccc([C@@H]2NN/C(=C3\C=Nc4ccccc43)[C@H]2O)cc1 103918619 RGEOYWGDDDRYKF-RMFBKJGXSA-N 307.353 2.332 0 3 DEAF C[C@@H](O)c1onc(-c2cccs2)c1C(=O)NC1CCOCC1 2356302858 GVABWWMRAFEFTE-SECBINFHSA-N 322.386 2.365 0 1 DEAF CCNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1 64512215 IMXFSNJHDBFECE-CYBMUJFWSA-N 314.389 2.084 0 1 DEAF COc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O 39026908 DSJAJLSGZKHBAW-UHFFFAOYSA-N 316.265 2.291 0 1 DEAF Nc1ncc(Cl)nc1CNC(=S)NC1CCCCCC1 71294320 BLWIZLGSAQUGFO-UHFFFAOYSA-N 313.858 2.399 0 1 DEAF O=c1[nH]c2nonc2nc1Nc1cccc(C(F)(F)F)c1F 1911577679 UZNUVEUYSVZTKR-UHFFFAOYSA-N 315.186 2.208 0 1 DEAF CCCCCS(=O)(=O)Nc1ccc(CP(=O)(O)O)cc1 45506677 IBMGKQVESDYZEL-UHFFFAOYSA-N 321.335 2.296 0 1 DEAF C[C@H](CO)Nc1cc(C(=O)O)nc(SCc2ccccc2)n1 299870405 WFLYFJAGCGTNQW-SNVBAGLBSA-N 319.386 2.260 0 1 DEAF NC(=O)c1cccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c12 587118915 SPLVCZARKVNAPR-UHFFFAOYSA-N 323.278 2.120 0 1 DEAF N[C@H](N=O)c1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2c1 586925290 YLNCZQLSWVGTFT-CQSZACIVSA-N 322.390 2.144 0 1 DEAF CCNC(=O)CCc1nc2cc(Br)c(C)nc2[nH]1 587230962 PRLRGGMSPLQWAG-UHFFFAOYSA-N 311.183 2.098 0 1 DEAF Cc1nc(C)c(C(=O)n2ncc3ccc(Cl)cc3c2=O)o1 587651659 CFRZAMRSPBQDCZ-UHFFFAOYSA-N 303.705 2.343 0 1 DEAF COc1ccc2cc(C(=O)NCc3ccnc(O)c3)cnc2c1 1155154671 LDSXEGZMKUJIFZ-UHFFFAOYSA-N 309.325 2.274 0 1 DEAF CCOC(=O)c1c(NC(=S)NN)sc2c1CC[C@@H](C)C2 958059160 WQDUNURAZMFDMF-SSDOTTSWSA-N 313.448 2.210 0 1 DEAF CN(C)c1nc(NC23CC4CC(CC(C4)C2)C3)nc(N(C)C)n1 5925075 BLXKGLQDXNUWQR-UHFFFAOYSA-N 316.453 2.384 0 1 DEAF CN(C)CC[C@H]1CN(C(=O)c2ccc(Cl)s2)CCO1 11944445 VRIYKZYKBBCXEF-JTQLQIEISA-N 302.827 2.194 0 1 DEAF CCOC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12 27654745 YASJBVRODOBWTR-UHFFFAOYSA-N 310.313 2.162 0 1 DEAF Cc1cccc2c1[nH]c(=O)n2C(=O)OC1C[C@H]2CC[C@H](C1)N2C 100649595 ITSNMEGGEQUGER-VXGBXAGGSA-N 315.373 2.248 0 1 DEAF CCCCC=CC=CC1=C[C@H]1C(=O)NCCCCNC(=N)N 2356574992 WRZQARPREXIILA-OAHLLOKOSA-N 304.438 2.225 0 1 DEAF C[C@H](C1CC1)[C@@](O)(Cn1[nH]cnc1=O)c1ccc(Cl)cc1 2356848090 PCNSTTQWJVIKMC-BMIGLBTASA-N 307.781 2.159 0 1 DEAF COc1ccc(-c2nc(CN(C)CC3OCCO3)co2)cc1 72102053 PKEZXYUFIJRCDC-UHFFFAOYSA-N 304.346 2.155 0 1 DEAF COc1ccc2c(OC)c3c(nc2c1OC)OC(C)(C)[C@H](O)C3 15252846 BGCOBBAEYCPRSW-GFCCVEGCSA-N 319.357 2.335 0 1 DEAF biogenic O=C(NN1C(=O)CCS[C@@H]1c1ccccc1)c1ccncc1 84586891 JRTIJMMIVSXZPT-MRXNPFEDSA-N 313.382 2.391 0 1 DEAF CCOC(=O)C[C@H](C)Nc1nc(N2CCSCC2)ncc1C 82202343 RJFXTFHUIWSLHF-LBPRGKRZSA-N 324.450 2.092 0 1 DEAF CCCCc1nc2nc(N3C[C@@H](C)O[C@H](C)C3)ccc2[nH]c1=O 82231597 ZDKFJENMLWGRQC-VXGBXAGGSA-N 316.405 2.274 0 1 DEAF CC1=C[C@H](O)[C@H]2C[C@@H](CO)C[C@@H](C)[C@@H]2[C@H]1/C=C/C=C/C(=O)O 96927720 KUVSXNIEVWRYCQ-PIOYMUNPSA-N 306.402 2.391 0 1 DEAF O=C(CNC(=O)c1ccc(O)cc1)N[C@H]1CCCc2ccccc21 149263617 MJXKBVJFXOMGJZ-KRWDZBQOSA-N 324.380 2.316 0 1 DEAF Cn1ncc2c(-n3ncc4ccc(Cl)cc4c3=O)ccnc21 587653218 SCDPGYSNQAWJJW-UHFFFAOYSA-N 311.732 2.321 0 1 DEAF O=C(O)[C@H]1[C@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@H]1C(=O)O 587970458 HUAHBDKMTBQYRE-PSVAKVPMSA-N 315.112 2.369 0 1 DEAF COC(=O)c1[nH]c2c(C(=O)O)cccc2c1C(=O)c1ccncc1 587638664 HRSUYABOTZNLNF-UHFFFAOYSA-N 324.292 2.279 0 1 DEAF CCCCS(=O)(=O)n1cc2c(=O)oc3ccccc3c2n1 1857539143 RBIISXVMUODIPA-UHFFFAOYSA-N 306.343 2.121 0 1 DEAF CCOC(=O)C1=C(C(F)(F)F)NC(=O)N[C@@H]1c1ccoc1 1857567766 MOOHQXJUPVCHSS-MRVPVSSYSA-N 304.224 2.013 0 1 DEAF CCOC(=O)C1=CCCC[C@@H]1S(=O)(=O)Nc1ccccc1 28637718 QVLIXIOMZHQBDD-AWEZNQCLSA-N 309.387 2.470 0 1 DEAF COC(=O)NC1=N[C@@H]2C=C(Sc3ccccc3)C=C[C@H]2N1 29321769 HSTSIQIIUYEUQI-CHWSQXEVSA-N 301.371 2.285 0 1 DEAF COc1ccc(C=C2Oc3cc(O)cc(O)c3OC2=O)cc1 2356652801 QPSISEZSKKTUCP-UHFFFAOYSA-N 300.266 2.445 0 1 DEAF Nc1nc(N)c2nc(Cc3ccc(Cl)c(Cl)c3)[nH]c2n1 28462898 KTIBQQKVGFLXAY-UHFFFAOYSA-N 309.160 2.415 0 1 DEAF COc1cc(C)c(C(=O)c2c(O)cc(OC)cc2O)c(O)c1 2356794950 LOFPAAUCBHNGJU-UHFFFAOYSA-N 304.298 2.360 0 1 DEAF COc1ccc2c(c1)[C@@H](O)[C@@H]1NCCc3cc4c(c-2c31)OCO4 14618031 FNIMTHKEVAWLQL-IAGOWNOFSA-N 311.337 2.325 0 1 DEAF biogenic COc1cc([C@H]2COc3cc(O)ccc3C2=O)cc(OC)c1O 14758901 ARALMKJBKZDUMB-GFCCVEGCSA-N 316.309 2.474 0 1 DEAF biogenic COc1c(CC(=O)C(C)(C)O)c2ccc(=O)oc2c2ccoc12 14589610 BINPGDKSILOOII-UHFFFAOYSA-N 316.309 2.430 0 1 DEAF biogenic CN1C[C@H]2CN(c3ccc4c(c3)C(=O)c3cc(N)ccc3-4)C[C@H]2C1 82149856 GPAWMBTXORTPEY-BETUJISGSA-N 319.408 2.478 0 1 DEAF CN1CCC=C([C@H]2CN(C(=S)Nc3ccccc3)CCO2)C1 40874792 VMNUGITWBHMUOY-MRXNPFEDSA-N 317.458 2.346 0 1 DEAF O=C(N[C@H]1CNC1=O)OCc1cccc(C2CCCCC2)c1 653689985 KOPJRUUOULUFFJ-HNNXBMFYSA-N 302.374 2.459 0 1 DEAF COc1cc2c3c(c1)O[C@@](C)(/C=C/N1CCOCC1)[C@@H](C2)C3=O 587445352 VUBWAXUJZOXXPU-MDEMMKGOSA-N 315.369 2.047 0 1 DEAF C[C@@H](C(=O)O)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21 6751707 ALOXKKZSNCFRQT-NSHDSACASA-N 322.386 2.071 0 1 DEAF CN1C(=N)N/C(=C/c2c[nH]c3cc(Br)ccc23)C1=O 13371043 AKOYYWJWILIASW-NYYWCZLTSA-N 319.162 2.268 0 1 DEAF in-vivo CNC1CN(c2nc(N)nc3c2CCCC[C@H]3c2ccccc2)C1 49035625 LOWPMKOPHIPBRS-HNNXBMFYSA-N 323.444 2.325 0 1 DEAF O=C1N(CC2CC2)c2ccccc2[C@@]1(O)c1ccc2c(c1)OCO2 71331455 UHOQPPHPZMAIPU-IBGZPJMESA-N 323.348 2.408 0 1 DEAF Ic1cncc([C@H]2C[C@@H]3CC[C@@H]2N3)c1 100056356 IVUVTGPUTWVVQB-AXFHLTTASA-N 300.143 2.294 0 1 DEAF C[C@H](O)c1ncc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)s1 587022368 QDURQEGMIRFGNG-ZETCQYMHSA-N 323.399 2.143 0 1 DEAF COc1ccc(C(=O)N2CCN(C(=O)C(C)(C)C)C[C@H]2C)cc1 653834939 BVGISGJVXWKLJP-CYBMUJFWSA-N 318.417 2.414 0 1 DEAF Cc1cc(NN)n2nc(SCc3ccc(F)cc3)nc2n1 1857545243 XYMBCEFNMIXIOG-UHFFFAOYSA-N 304.354 2.150 0 1 DEAF COc1ccc2nc(C[C@@H]3CN(C)CC[C@@H]3CC(=O)O)[nH]c2c1 2356666541 BIVQVVZGBAHTBR-VXGBXAGGSA-N 317.389 2.157 0 1 DEAF Cc1cccc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)c1 28647577 QNFIXYGPLIJRGB-UHFFFAOYSA-N 300.749 2.439 0 1 DEAF CN1CC(=O)N(c2ccccc2)Cc2c(NC3CC3)ncnc21 71995872 VZTKQVNMQFNAKZ-UHFFFAOYSA-N 309.373 2.034 0 1 DEAF CCCCN1N=C(C(=O)c2ccccc2N)C[C@@H]1C(=O)OCC 40915337 NQNMTRSTEYEOGI-OAHLLOKOSA-N 317.389 2.245 0 1 DEAF COc1ccc2nc(S(C)(=O)=O)c(NCC(C)C)nc2c1 299858425 RKFZZUBHOBSZAV-UHFFFAOYSA-N 309.391 2.110 0 1 DEAF Nc1nccc2nc([C@H](O)c3ccc(Br)cc3)[nH]c12 586996594 HQWCARJKWHDFPW-LLVKDONJSA-N 319.162 2.384 0 1 DEAF COc1ccc(C)cc1NCCCc1nc2c[nH]c(=N)[nH]c-2n1 587228432 CNJVBJQRCKGPQI-UHFFFAOYSA-N 312.377 2.079 0 1 DEAF CCS(=O)(=O)c1ccc2nc(C3CCC(N)CC3)[nH]c2c1 587256495 JVNZJUFPRILEJQ-UHFFFAOYSA-N 307.419 2.341 0 1 DEAF Oc1nc(O)c2ccc(-c3ccc(N4CCCC4)cc3O)nc2n1 587557535 JRKYLAFLNNCMAE-UHFFFAOYSA-N 324.340 2.409 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H](S(C)(=O)=O)C1)O2 587407698 CGMNRCPUVYWSCW-BDJLRTHQSA-N 323.414 2.268 0 1 DEAF CN1CCc2cn(C)nc2[C@@H]1[C@H]1CCCN1C(=O)OC(C)(C)C 963956603 YZJDRYUULBNHBD-HIFRSBDPSA-N 320.437 2.349 0 1 DEAF Cc1cc2c(cc1O)[C@@H](C(=O)c1cccs1)N[C@H](C(=O)O)C2 963491905 OBZISUSWNRETFO-FZMZJTMJSA-N 317.366 2.285 0 1 DEAF COC(=O)CN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OC)C2 169328654 GZUGCVDGAWAVBI-ZAZJYDDPSA-N 323.414 2.031 0 1 DEAF Cc1ccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)cc1C 1857617764 DGEZWOPHEMOPTB-CQSZACIVSA-N 310.357 2.244 0 1 DEAF O=C(O)CCCCN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 1857633739 ODUKIIIXWWGZBY-KRWDZBQOSA-N 316.357 2.025 0 1 DEAF Cc1ccc(S(=O)(=O)NC[C@@H](O)/C=C/c2ccccc2)cc1 1857750637 OPNVDOFPMXGQCL-SCOAYWHSSA-N 317.410 2.348 0 1 DEAF Nc1nc(-c2cc(F)cc(F)c2)c(Br)c(=O)[nH]1 3653757 DQUGTWPGVHWAGB-UHFFFAOYSA-N 302.078 2.060 0 1 DEAF O[C@H]1CO[C@H](c2c(Cl)nc3cc(Cl)c(Cl)cn23)[C@H]1O 3648190 FYCOLVKEQYLWQY-JMOVZRAMSA-N 323.563 2.088 0 1 DEAF COc1ccc2c3c1O[C@@H]1[C@H](OC)C=C[C@@H]4[C@H](C2)N(C)CC[C@@]341 100580910 HGPQAWTZLJXCTC-KRZFULPNSA-N 313.397 2.155 0 1 DEAF in-man COCCc1ccc(OC(F)(F)[C@H](O)CNC(C)C)cc1 28261949 UXOJFXXDDRFWJR-CQSZACIVSA-N 303.349 2.206 0 1 DEAF C[C@@H]1C[C@@H]2[C@H](C=C[C@@H]3C[C@@H]4C[C@H]5C[C@@H](O)[C@@]4(C[C@@H]23)C(=O)O5)C1=O 2356799117 UACBYKIPCIRCPF-JGVZGMIZSA-N 316.397 2.106 0 1 DEAF CCOc1ccccc1-c1nc(C(=O)N(C)CCO)cs1 82073815 VQIJBQFJADASMU-UHFFFAOYSA-N 306.387 2.273 0 1 DEAF Cc1csc([C@@H]2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3O2)n1 96070475 DITJKXACDYZVEI-ZMLRMANQSA-N 306.366 2.347 0 1 DEAF CC(=O)N1CCO[C@H]2CN(Cc3ccccc3Cl)C[C@@H]2C1 299842746 WYVNWEVDDLDMKJ-ZBFHGGJFSA-N 308.809 2.019 0 1 DEAF CCOC(=O)[C@H]1CC[C@@]2(CO1)CC(=O)c1cc(C)cc(N)c1O2 587412771 OPRZSBHZSRJUFH-PBHICJAKSA-N 319.357 2.023 0 1 DEAF Cc1c(Br)cnc2[nH]c(/C=C/S(C)(=O)=O)nc12 586923550 PNQMLLGCYFRWGN-ONEGZZNKSA-N 316.180 2.044 0 1 DEAF O=C(O)CCN(CCc1nc2cnccc2[nH]1)Cc1ccccc1 587193585 MPSFKXYJRTXZFO-UHFFFAOYSA-N 324.384 2.477 0 1 DEAF COc1cc(Cl)cc(C=O)c1OCc1nc2cncnc2[nH]1 587066559 DVOYAXUPKKMTLQ-UHFFFAOYSA-N 318.720 2.406 0 1 DEAF O=C1CSC[C@@H](c2nc3c(Cl)c(Cl)cnc3[nH]2)N1 587043918 OZBWIFUUGZODGN-YFKPBYRVSA-N 303.174 2.169 0 1 DEAF CCOC(=O)c1coc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)n1 587394751 ZYQGVTURVCUHNP-ZDUSSCGKSA-N 316.313 2.448 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cncc(C)c2[nH]1 587231775 QJEUQRABDVQPDX-OLZOCXBDSA-N 316.405 2.303 0 1 DEAF Cc1ccc(OC[C@H](O)CNCCOc2ccccc2)cc1 169336827 KVXIUDTUGVWUQN-MRXNPFEDSA-N 301.386 2.403 0 1 DEAF COC(=O)[C@H]1[C@@H](c2ccc([S@@](C)=O)cc2)C[C@@H]2CC[C@@H]1N2C 169303790 YBLWMYFOFQPXMI-LAVBZJTDSA-N 321.442 2.163 0 1 DEAF O=C(Nc1cccc(F)n1)c1cc(Oc2cncnc2)ccn1 167494322 GGFLPDBSANBACY-UHFFFAOYSA-N 311.276 2.450 0 1 DEAF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)N(N)C2=O 6482858 YLHNWYILZXTYAZ-KRXQYRFLSA-N 314.385 2.087 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)NC1C[C@H]2CC[C@H](C1)N2C 100570547 HTMNINCXKXABOI-GHMZBOCLSA-N 323.824 2.286 0 1 DEAF in-vivo C[C@@H]1C(=O)[C@@H](C(=O)CCc2ccccc2)C(=O)C(C)(C)C1=O 59774653 CTSXBYQFSBUGKB-BXUZGUMPSA-N 300.354 2.188 0 1 DEAF endogenous,in-man COc1c(C)cc([C@H](C(=O)O)N(C)Cc2cc[nH]n2)cc1C 55244530 CHFVSEFJYXVVST-CQSZACIVSA-N 303.362 2.293 0 1 DEAF CCCCCCOc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1 27303559 SUXOEXDKWQPOGO-CHWSQXEVSA-N 320.393 2.455 0 1 DEAF CC[C@H](C)C=C(C)[C@H]1OC(=O)c2c(oc(=O)c(C)c2O)[C@]1(C)O 2356527184 YBONTDYMZATFHX-PHGJCAOCSA-N 322.357 2.393 0 1 DEAF C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](C[C@@H](C)O)OC(C)=O)=CC[C@@H]12 15118897 JKIKMDJRHDXNEW-NOEVEPMLSA-N 308.374 2.143 0 1 DEAF biogenic CCn1nc(COC)c2cn(-c3ccccc3Cl)nc2c1=O 49073258 YWPXTBLRGSBVTO-UHFFFAOYSA-N 318.764 2.402 0 1 DEAF CN1CCN(c2cc(-c3cccc(Cl)c3)nc(N)n2)CC1 40949705 GOPJKHIZASURGR-UHFFFAOYSA-N 303.797 2.131 0 1 DEAF CC(C)[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O 45261285 BNYWBSPWOHMZNE-SNVBAGLBSA-N 322.748 2.433 0 1 DEAF COc1cc2c(cc1O)[C@@H](O)[C@H](c1ccc(O)cc1OC)CO2 238768857 ZKDBSTVLJNGZAJ-YVEFUNNKSA-N 318.325 2.325 0 1 DEAF Cc1c(O)c(C(=O)O)c2c3c1[C@H](C)[C@@H](C)O[C@H]3C[C@@](C)(O)O2 238783907 LXFOIITYEVPGJX-RILNWLSGSA-N 308.330 2.453 0 1 DEAF Cc1ccc(CN2C[C@H]3CN(c4ncc(F)cn4)C[C@@H]3C2)cc1 299842545 RONMMDDOUFSMFS-HOTGVXAUSA-N 312.392 2.492 0 1 DEAF CCOCCOCCOP(=O)([N@@]1CC1(C)C)[N@@]1CC1(C)C 1857534402 SBQJVJXSYQPLFJ-HOTGVXAUSA-N 320.370 2.353 0 1 DEAF CC(C)(C)SC(=O)C[C@H]1NS(=O)(=O)O[C@@H]2CCCC[C@@H]12 12466289 ZIXMSXABTQBSQX-HBNTYKKESA-N 321.464 2.227 0 1 DEAF O=C1N[C@H](c2cc(Cl)c(Cl)cc2Cl)C(=O)N1CO 169316582 IPISSBCJIPICOF-MRVPVSSYSA-N 309.536 2.190 0 1 DEAF CCOC(=O)CCN1N=C2c3ccccc3CC[C@H]2CC1=O 103301533 RPXORJKHQMUNKB-ZDUSSCGKSA-N 300.358 2.139 0 1 DEAF CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c[nH]n2c1=O 103944717 BAQQCUVSPQDEMB-UHFFFAOYSA-N 311.341 2.104 0 3 DEAF CCOC(=O)Nc1cc2c(c(N)n1)NC(c1ccccc1)=NN2 26824764 CBDVFOBTJXTFAO-UHFFFAOYSA-N 312.333 2.431 0 1 DEAF Cc1cnc2c(NCCN)nc3cc(-c4cn[nH]c4)sc3n12 28950713 WODLEUPOAYNPRS-UHFFFAOYSA-N 313.390 2.013 0 1 DEAF CSC=CC(=O)N1CCC[C@H]1NC(=O)Cc1ccccc1 2356600675 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C[C@@H](NC(=O)Nc1cc2[nH]nc(CO)c2cn1)c1ccccc1 261163279 RGKSEQFIGYKMOL-SNVBAGLBSA-N 311.345 2.333 0 1 DEAF Oc1nc(S)nc2[nH]c(-c3csc([C@@H]4CCCO4)n3)nc12 587016415 ASBKEEKWULUTRC-LURJTMIESA-N 321.387 2.322 0 1 DEAF CO[C@@H](C)COC1CCC(c2nc3cnnc(O)c3[nH]2)CC1 587951688 ILAJYIALZPDTAH-WHXUTIOJSA-N 306.366 2.136 0 1 DEAF CC(C)[C@H](c1nc2c(N)ncnc2[nH]1)N(C)C(=O)OC(C)(C)C 587197804 OTNNCYPGFOSXRG-SNVBAGLBSA-N 320.397 2.499 0 1 DEAF CC(C)=C1C=C(C(F)(F)F)N2NC(CCC(=O)O)=NC2=N1 957615199 FVHLQAOJRXMYBL-UHFFFAOYSA-N 302.256 2.180 0 1 DEAF CC(C)(C)[C@@]1(CO)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963238671 VUVHVRGEZXUTBM-YJBOKZPZSA-N 314.385 2.067 0 1 DEAF COc1cc(-c2ccc(S(C)(=O)=O)cc2)cc(C=O)c1O 169699645 CTKPRICLQIDEBK-UHFFFAOYSA-N 306.339 2.284 0 1 DEAF CC(=O)O[C@@H]1CC(=O)[C@]2(C)CC[C@H]3[C@H](OC(=O)[C@@H]3C)C2=C1C 2356402599 LZTSPGWUSNRINZ-CRKKFTHVSA-N 306.358 2.185 0 1 DEAF CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](O)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO 28969771 KOPHBZXWJSZGMB-HAWFMJENSA-N 324.461 2.170 0 1 DEAF CCN1CC(C)(C)CN(C(=O)CCc2ccccc2)CC1=O 105848020 UXAFTAAKKOSWPF-UHFFFAOYSA-N 302.418 2.336 0 1 DEAF CSc1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 64512205 LRXFHCVDACKJOM-DNIRFERGSA-N 307.371 2.225 0 1 DEAF Cc1nn(C)cc1-c1nc2cnccn2c1NC[C@H]1CCCO1 45368681 GJDSZKHMNIBBQK-GFCCVEGCSA-N 312.377 2.029 0 1 DEAF COc1ccc(CNC(=O)c2ncc3cccnc3c2O)cc1 33967934 ZCQMDDBQTQJTNU-UHFFFAOYSA-N 309.325 2.274 0 1 DEAF CCN(C)Cc1[nH]c2ccc(OC)cc2c1CCNC(C)=O 43079131 JUDFDBKKMBAQSU-UHFFFAOYSA-N 303.406 2.307 0 1 DEAF CCc1csc(N2[C@H](CO)[C@H](c3ccccc3)[C@@H]2CNC)n1 95895580 BFLAKBHSDZANIA-ARFHVFGLSA-N 317.458 2.258 0 1 DEAF N=C(N)c1ccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2c1 587244991 UJACZUUJGXVSGJ-CMDGGOBGSA-N 305.341 2.499 0 1 DEAF COc1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2c1 586930939 VZYHWGVFVQDNIC-UHFFFAOYSA-N 317.370 2.027 0 1 DEAF COc1cc2c3c(c1)O[C@]1([C@H]4C=C[C@H]1C[C@@H]4C(=O)O)[C@@H](C2)C3=O 587453712 ZPXBSBLBDPYKHQ-TXITZMRKSA-N 312.321 2.088 0 1 DEAF NC(=O)Nc1cccc(-c2nc3c(S)nc(S)nc3[nH]2)c1 587242376 RKHDKOOKJXUDFW-UHFFFAOYSA-N 318.387 2.088 0 1 DEAF COC1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C[C@@H](C(=O)O)C1 587402331 BPEVOWCXEOVQLH-BTDLBPIBSA-N 317.341 2.306 0 1 DEAF O=C(Cc1ccccc1)NCCc1nc2ccc(C(=O)O)cc2[nH]1 587228859 SKJUJNWSTWQHLX-UHFFFAOYSA-N 323.352 2.163 0 1 DEAF CCC[C@@]1(CO)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962731741 UBLOPSQCXQCZAQ-OCCSQVGLSA-N 301.308 2.320 0 1 DEAF Cc1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c(N)c1 963553205 RXLYTTJESGAVIF-WMLDXEAASA-N 312.369 2.280 0 1 DEAF CN1CCN([C@@H]2C[C@@H]2CCNCc2ccc(Cl)cc2)CC1 1857574461 XPDQKBVFGXKRBJ-DOTOQJQBSA-N 307.869 2.456 0 1 DEAF Cc1ccc2c(c1)C(=O)[C@]1(O)C[C@H](CO)N(c3ccccc3)C1=N2 1857752003 NNLVDQWWTDXMJC-AUUYWEPGSA-N 322.364 2.224 0 1 DEAF C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1nccs1 100081547 VEEIJXOIIPWFLM-MRVPVSSYSA-N 300.343 2.051 0 1 DEAF N[C@@H](Cc1ccccc1)[P@](=O)(O)[C@@H](O)Cc1ccccc1 28702355 GCAZJEZXGDKVLF-HZPDHXFCSA-N 305.314 2.345 0 1 DEAF CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1 27884723 BFHKXBINBJJTSZ-UHFFFAOYSA-N 316.338 2.013 0 1 DEAF C[C@@H]1[C@@H]2[C@H](CN1Cc1ccccc1)[C@H](CO)[C@H]2N1CCCC1 84668926 YKCXNSAIVWHWKR-IQZDNPOKSA-N 300.446 2.210 0 1 DEAF Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3ccc(C)cc32)c1 40917786 GZDOLLSEGONNFD-UHFFFAOYSA-N 316.382 2.492 0 1 DEAF COc1cc(C[C@H](O)Cc2ccc(O)cc2OC)ccc1O 238746243 UQDYSCNSLDJNAZ-AWEZNQCLSA-N 304.342 2.261 0 1 DEAF CC(=O)Nc1nc(C)c(-c2cnc(N3CCC[C@H](O)C3)o2)s1 95561711 HDVSIMMLUNLLCM-JTQLQIEISA-N 322.390 2.026 0 1 DEAF COc1ccc(C(=O)n2nc(-c3cccnc3)nc2C)cc1OC 95552726 REENFULSDJZUJZ-UHFFFAOYSA-N 324.340 2.354 0 1 DEAF CN[C@@H](c1cccnc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587226490 QSNHNVDDVRNFOT-INIZCTEOSA-N 307.357 2.151 0 1 DEAF CCCc1c(O)ccc2c1O[C@@H](CO[C@H]1CCOC1)CC2=O 587486603 LYOMPRFCXYACDQ-NWDGAFQWSA-N 306.358 2.484 0 1 DEAF O=C(O)CCN(CCc1nc2cccnc2[nH]1)Cc1ccccc1 587193539 LGKJRAKSSROPDG-UHFFFAOYSA-N 324.384 2.477 0 1 DEAF Cc1n[nH]c2ccc(-c3cncc(N4CCCNCC4)n3)cc12 169312617 FWLLRTWYRORQAU-UHFFFAOYSA-N 308.389 2.128 0 1 DEAF Nc1c(Cl)cc(C(=O)O[C@H]2CN3CCC2CC3)c2c1CCO2 21660 QUSHSFRRPJRJKS-ZDUSSCGKSA-N 322.792 2.108 0 1 DEAF Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)NCCC(C)C 6802783 FYSUNAVMOFDNGQ-UHFFFAOYSA-N 321.446 2.299 0 1 DEAF CC(=O)OCC1=C2CC[C@@]3(C)CCC[C@@](C)(O)[C@@H]3[C@H]2OC1=O 38927151 VYAFOQAAJKUWTL-XOSAIJSUSA-N 308.374 2.123 0 1 DEAF COc1ccc(-n2ncc(-c3ccc(C(N)=O)cc3)c2N)cc1 45357010 DLJOTMUYQOUVAT-UHFFFAOYSA-N 308.341 2.229 0 1 DEAF COc1ccc([C@@H](CN2CCNCC2)C2(O)CCCCC2)cc1 40894857 WOVYVTANZSOFJK-GOSISDBHSA-N 318.461 2.379 0 1 DEAF in-vitro CCC[C@@H](C)Nc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C 82203266 VBDWEVHDAUCFRE-OLZOCXBDSA-N 305.426 2.087 0 1 DEAF O=c1cc(-c2ccc(Cl)cn2)[nH]c2c(-c3ncco3)cnn12 143478397 MCIVCCSWLGXGKP-UHFFFAOYSA-N 313.704 2.393 0 1 DEAF Nc1ncnc2[nH]c([C@@H](N)Cc3cccc(C(F)(F)F)c3)nc12 587111870 GKNNHBIZGVWOHU-VIFPVBQESA-N 322.294 2.196 0 1 DEAF Oc1nc(O)c2ccc(-c3ccc(OCCF)cc3)nc2n1 587368155 JIIAYZWUBVIXBJ-UHFFFAOYSA-N 301.277 2.451 0 1 DEAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccnc(N)n1)CC2=O 587472962 OXRDVRXOMGARPF-QGZVFWFLSA-N 313.357 2.598 0 1 DEAF Oc1nc(O)c2ccc(-c3c(F)cccc3-n3cccn3)nc2n1 587368138 ITOKMOVHQGUZJI-UHFFFAOYSA-N 323.287 2.428 0 1 DEAF COc1ccc([C@]2(CO)CC(=O)c3cc(C)cc(N)c3O2)cc1 587403404 LUTAFNBXFYYNEE-GOSISDBHSA-N 313.353 2.439 0 1 DEAF COC(=O)[C@@H]1C[C@@]2(c3ccccc3)C(=O)c3ccccc3N2O1 5843211 GFQYNECCRXYLTN-MAUKXSAKSA-N 309.321 2.462 0 1 DEAF COC(=O)[C@@H]1CCC[C@H]2CCN(Cc3ccccc3)C(=O)N21 13755854 HBIMUDISYFTTQI-GJZGRUSLSA-N 302.374 2.408 0 1 DEAF CCN(CC)CCNC(=O)Nc1cn(C)c(=O)c2ccccc12 6931975 PTRZPPFLXVGSQR-UHFFFAOYSA-N 316.405 2.002 0 1 DEAF COC(=O)[C@@H]1C[C@]2(COCc3ccccc3)CC[C@@H]1N2N=O 102840940 ICDVUEMXQAQUNX-YCPHGPKFSA-N 304.346 2.281 0 1 DEAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1cc(O)nc3ccccc13)C2 100643205 UFYDVRVTAXIMBS-CHWSQXEVSA-N 311.385 2.295 0 1 DEAF COc1ccc(NC(=O)c2c(C)ccc3c(N)nc(C)nc23)cn1 66066350 AFUOQOPEBBSLNV-UHFFFAOYSA-N 323.356 2.485 0 1 DEAF CCn1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2 66099542 JOEZRUWANPRMKY-MRXNPFEDSA-N 310.401 2.106 0 1 DEAF CC(C)N1C(=O)[C@H](C)Oc2ccc(C3=NNC(=O)C[C@H]3C)cc21 27309895 XMIDPHDHXKOIDZ-MNOVXSKESA-N 315.373 2.069 0 1 DEAF CSc1nn2cccnc2c1S(=O)(=O)c1ccccc1 66075971 XGRULCORSXSJMU-UHFFFAOYSA-N 305.384 2.284 0 1 DEAF CS(=O)(=O)c1ccc(OCC(=O)O)c(-c2ccccc2)c1 71341326 VZMHNTGQDLGCKH-UHFFFAOYSA-N 306.339 2.221 0 1 DEAF COc1ccc([C@@H]2COc3cc(O)cc(O)c3C2=O)cc1O 13539029 VCQMNUJRSNCWDM-JTQLQIEISA-N 302.282 2.171 0 1 DEAF biogenic Nc1nc(C(=O)NCc2ccc(F)cc2)cc(-c2ccco2)n1 43121231 DHGGCNFXSNHTEV-UHFFFAOYSA-N 312.304 2.388 0 1 DEAF COc1ccc(CN2[C@@H]3CNc4ccccc4[C@@H]3[C@@H]2CO)cc1 95894604 UXXSKSIMPYZVFE-QYZOEREBSA-N 310.397 2.450 0 1 DEAF O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCCCc1ccncc1)[C@@H]1C[C@@H]31 253673062 PCPOUHKDNCIEQO-UGDFAFBOSA-N 322.408 2.457 0 1 DEAF Cn1cccc1C(=O)N1C[C@H]2CCN(c3cccnc3)C[C@@H]2C1 299842498 HEVNMMMRQONNTO-HUUCEWRRSA-N 310.401 2.019 0 1 DEAF O=C1O[C@@H]2CN3CCC[C@]45CC[C@@]6(Nc7ccccc7[C@@]26[C@@H]34)[C@@H]1C5 653721982 ZTEFAHDCOLVJDL-GXALSZIHSA-N 322.408 2.292 0 1 DEAF Cc1cnn([C@H](C)C(=O)n2ncc3ccc(Cl)cc3c2=O)c1 587653220 SEBQPKWHAASHPI-SNVBAGLBSA-N 316.748 2.456 0 1 DEAF C[C@]1(c2nc[nH]n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592465 HEGMOIKTFGXUHV-GUYCJALGSA-N 323.308 2.387 0 1 DEAF CC1(C)CCc2cc(OC[C@@H]3Cn4ccc(=O)nc4O3)ccc21 116349679 BRHDBFJSMZYTAM-AWEZNQCLSA-N 312.369 2.307 0 1 DEAF CC(C)(C)C(=O)/C=c1/nc(O)/c(=C/c2c(F)cccc2F)s1 103769611 VASOLVBDOHWALA-FFNMSDODSA-N 323.364 2.351 0 1 DEAF COc1ccc(COc2ccc3c(c2)CCc2nnnn2-3)cc1 103219335 GYPXQHWLJPWXIH-UHFFFAOYSA-N 308.341 2.349 0 1 DEAF CC=Cc1cc(=O)c([C@@H]2OC(=O)c3cc(O)cc(OC)c32)c[nH]1 2356599109 NVUHVZUPJHEJGT-INIZCTEOSA-N 313.309 2.382 0 1 DEAF Cn1nccc1-c1coc2c(C(=O)N3CCOCC3)cccc12 61895716 RLFIPSPTNOJDSL-UHFFFAOYSA-N 311.341 2.306 0 3 DEAF C/C=C(/C)C(=O)Oc1cc(C)c(O)cc1[C@]1(COC(C)=O)CO1 34648846 KKGUKMACTMZKOX-VTGFLYEISA-N 320.341 2.361 0 1 DEAF biogenic,in-vitro C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)N=C(N)C[C@H]12 34126850 LLAKESJIQFAQJA-LANOSNAQSA-N 304.434 2.289 0 1 DEAF CC(C)Cc1nc2nc(N3C[C@H](C)O[C@H](C)C3)ccc2[nH]c1=O 82231562 UAAPMYAAXSSCPB-TXEJJXNPSA-N 316.405 2.130 0 1 DEAF O=C(CCc1cnccn1)N[C@@H](c1cccs1)C1CC(O)C1 230513496 WEIMXDNKZWVDDT-IJGSQOGDSA-N 317.414 2.099 0 1 DEAF Oc1ncnc2c(CN3CCN(c4ccccc4)CC3)nccc12 653726543 RLKIMBNWOBEMJO-UHFFFAOYSA-N 321.384 2.053 0 1 DEAF Nc1cc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2cc1N 587117982 HZWOVIGZTUAKKL-UHFFFAOYSA-N 310.283 2.185 0 1 DEAF Cn1nnc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1C(F)F 587128382 LCHQFKOBLCTSGU-UHFFFAOYSA-N 311.223 2.133 0 1 DEAF CN(C)c1ncnc(Cl)c1[C@H]1NCCc2ccc(O)cc21 963342689 RVEIGKDDOPNIJQ-ZDUSSCGKSA-N 304.781 2.137 0 1 DEAF CC(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21 1772605666 VPFMOKLAKWAVBX-CQSZACIVSA-N 315.373 2.335 0 1 DEAF COC(=O)/C(C)=C/Cc1cc2ccc(OC)c(O)c2oc1=O 13337208 KXEJCMRLSGMAAK-RUDMXATFSA-N 304.298 2.169 0 1 DEAF CC(C)NC(=O)[C@H](C1CCCC1)N1C(=O)C(=O)c2ccccc21 206050636 OAYSFUUXBIQDTP-HNNXBMFYSA-N 314.385 2.299 0 3 DEAF Cn1cccc1C(=O)N1CCC2(CC1)CN(c1ccccn1)C2 3955746 UPHNFOVCTXJWQH-UHFFFAOYSA-N 310.401 2.163 0 1 DEAF C[C@H]1C[C@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@H]23)OC1=O 1857764359 ZZJDHIZRVHSRHS-HBBTXXEXSA-N 300.310 2.266 0 1 DEAF COc1ccc2[nH]c3c(c2c1)C[C@H](C(F)(F)F)N[C@H]3C(=O)O 28948185 HLJKZFNSLBKVMZ-ZYHUDNBSSA-N 314.263 2.379 0 1 DEAF O=C(C=Cc1ccccc1)NCC[C@]1(O)C(=O)Nc2ccccc21 2356705483 PIKKQBJTPYJQEK-LJQANCHMSA-N 322.364 2.046 0 1 DEAF CCOc1ccc2nc(C(=O)N3CCN(C)CC3)sc2c1 33717550 HIFNNFDDLZTHEV-UHFFFAOYSA-N 305.403 2.083 0 1 DEAF COc1ccnc2c1nnc1c(C)nc(-c3cccnc3C)n12 84691015 BEQMIMLEDMHHBZ-UHFFFAOYSA-N 306.329 2.360 0 1 DEAF Clc1ccc(-n2ccc(OCCN3CCOCC3)n2)cc1 95553745 UWTHLORRTAIPFF-UHFFFAOYSA-N 307.781 2.237 0 1 DEAF O=c1ccn(CCOc2ccccc2)c(=O)n1Cc1ccccc1 95590503 LBYWSQBYELNJIK-UHFFFAOYSA-N 322.364 2.137 0 1 DEAF Cc1cccc(C)c1-n1nnnc1-c1nc2ccccc2[nH]c1=O 95566823 AUCGLVUEUKCNJU-UHFFFAOYSA-N 318.340 2.183 0 1 DEAF CN(CCc1ccccc1)Cc1cn([C@H]2CCCC[C@H]2O)nn1 254134355 NNLMWBITAXSASY-ZWKOTPCHSA-N 314.433 2.429 0 1 DEAF CCO[C@H]1CO[C@]2(CCN(Cc3ccc4c(c3)OCO4)C2)C1 299843559 UCFHNRSTGZFLHT-RHSMWYFYSA-N 305.374 2.185 0 1 DEAF CCOC(=O)c1cnc(NC2CC2)n2nc(-c3ccco3)nc12 299833215 MBXDLCHXRJJXPM-UHFFFAOYSA-N 313.317 2.135 0 1 DEAF Clc1ncc(Br)c2nc(CC3OCCO3)[nH]c12 586909416 YQEXPAIGICNSPG-UHFFFAOYSA-N 318.558 2.289 0 1 DEAF CCNS(=O)(=O)c1ccc(N[C@H]2C[C@H]3CC[C@H]2C3)c(N)c1 1772619469 YWABSRSWWLIIAD-PGUXBMHVSA-N 309.435 2.168 0 1 DEAF CC(C)(C)C(=O)N1N=CC[C@H]1c1ccc(S(C)(=O)=O)cc1 1857538971 BNEBONHNRMQHEE-ZDUSSCGKSA-N 308.403 2.395 0 1 DEAF CC1=C(C(=O)OCC(F)(F)F)[C@H](c2ccco2)NC(=O)N1 1857624629 BDMVUGLUNORBMC-VIFPVBQESA-N 304.224 2.013 0 1 DEAF CN1CCO[C@@H]([C@@H](NC(=O)c2ccccc2)c2ccccc2)C1=O 1633167 UFQBZUONJLRUPX-IRXDYDNUSA-N 324.380 2.015 0 1 DEAF COc1ccc(CNC(=O)[C@H]2CC(C)=CC[C@@H]2C(=O)O)cc1 6732381 OQLOBTWJWMWXTH-GJZGRUSLSA-N 303.358 2.369 0 3 DEAF COCC1=Nc2ncnn2[C@@H](c2cccs2)/C1=C(/O)OC 103885910 AGRWTAUJQARZJL-NIANNCQZSA-N 306.347 2.078 0 1 DEAF CNC(=S)C1=CC(C)(C)Oc2ccc(S(C)(=O)=O)cc21 29402206 QMUXYMUHSDDRGD-UHFFFAOYSA-N 311.428 2.191 0 1 DEAF Cc1nc2c(cnn2-c2ccccc2)c(=O)n1N1CCCCC1 28951880 XDKXTQKWFPCIMO-UHFFFAOYSA-N 309.373 2.013 0 1 DEAF CN1C[C@H]2C[C@H]1C(=O)N(Cc1ccccn1)c1ccccc1O2 2356561916 JEZPMFJNPPUWGN-ZBFHGGJFSA-N 309.369 2.080 0 1 DEAF CS(=O)(=O)c1ccc(-n2nncc2-c2ccc(F)cc2)cc1 40848039 MANXWVSKLAIORX-UHFFFAOYSA-N 317.345 2.477 0 1 DEAF CC1=NN(C(=O)c2cccc(C)c2O)[C@](O)(C(F)(F)F)[C@@H]1C 96938695 LQQBXLWKOLBSHM-AMIZOPFISA-N 316.279 2.419 0 1 DEAF COc1ccc(CN2C[C@H]3CCC[C@@H](CN(C)C)[C@@H]3C2)cn1 299842529 HUDYFSPPOJKXQG-BBWFWOEESA-N 303.450 2.500 0 1 DEAF O=C1Cc2nc3nc(O)nc(O)c3cc2[C@H](c2ccccc2)C1 587561424 HKKJPXTUFJHTJL-NSHDSACASA-N 307.309 2.083 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Cl)n[nH]c1C(=O)O)O2 587381126 GKXFMJFKKFIXET-VIFPVBQESA-N 321.720 2.358 0 1 DEAF COC(=O)c1ccnc2[nH]c(CCC(=O)c3ccc(N)cc3)nc12 587252396 ZWYBBLSNUNDGCD-UHFFFAOYSA-N 324.340 2.142 0 1 DEAF COC(=O)c1ccnc2[nH]c([C@H](C)n3cc(Cl)cn3)nc12 587081851 HLMHGNRAFWWWNZ-ZETCQYMHSA-N 305.725 2.204 0 1 DEAF CCc1ccc(NS(=O)(=O)c2ccccn2)c(C(=O)O)c1C 14965107 GSFILEPNYNVWFU-UHFFFAOYSA-N 320.370 2.451 0 1 DEAF COP(=O)(OC)[C@@]12CCOCCN1c1ccccc1C2=O 1863830 FMNGSWIMJKVYKV-CQSZACIVSA-N 311.274 2.292 0 1 DEAF COC(=O)/N=c1\[nH]c2ccc(C(=O)OCC(C)(C)C)cc2[nH]1 27632087 TULSXMRNXRYCAM-UHFFFAOYSA-N 305.334 2.366 0 1 DEAF Cc1cccc(-c2[nH]c(-c3ccnc(N)n3)cc2C(N)=O)c1C 63298595 JJJSCYSPSKBQAX-UHFFFAOYSA-N 307.357 2.437 0 1 DEAF CCc1nc(N2CCOCC2)c2cnn(-c3ccccc3)c2n1 35988465 KKQMXXYKRGBTMO-UHFFFAOYSA-N 309.373 2.215 0 1 DEAF O=S1(=O)N[C@@H](Cc2ccccc2)COc2cccc(F)c21 72141918 DMVARQDUBDDYQE-LBPRGKRZSA-N 307.346 2.108 0 1 DEAF O=C1O[C@H](c2cc(O)cc(O)c2)C(c2ccc(O)cc2)=C1O 45498191 BRTMYSZAYPNQEA-OAHLLOKOSA-N 300.266 2.371 0 1 DEAF CN1C(=N)N[C@@](c2cccc(-c3cccnc3)c2)(C2CC2)C1=O 84604720 WPHFNWNNCCSZJG-GOSISDBHSA-N 306.369 2.350 0 1 DEAF CN1C(=O)[C@H](Cc2ccccc2)NC(=O)/C1=C/c1ccccc1 49033274 UQQIPIPADMCILH-MUBYSKIDSA-N 306.365 2.227 0 1 DEAF CC(=O)Oc1cc2c(cc1O)CO[C@H]1CN(C)[C@H]3CCC=C[C@@]231 86033476 LEARGRCILUJBMZ-OKZBNKHCSA-N 315.369 2.118 0 1 DEAF CNS(=O)(=O)c1cc(-c2nc3c(C)ccc(C)c3[nH]2)n(C)c1 586946727 DSFJKXBVDRNQGR-UHFFFAOYSA-N 318.402 2.093 0 1 DEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(C)c(Br)cc2[nH]1 587235103 LBOMDNSCINMCAT-JGVFFNPUSA-N 308.179 2.483 0 1 DEAF NC(=O)c1cccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c12 586909621 YWRNXFPPELCQME-VIFPVBQESA-N 309.325 2.243 0 1 DEAF FC(F)(F)c1ncc2nc(-c3cnc(Cl)nc3)nc-2[nH]1 587085776 HBHFXBXSGWRJLO-UHFFFAOYSA-N 300.631 2.434 0 1 DEAF CN1CCc2cnn(C)c2[C@@]1(c1cccc(N)c1)c1ccccn1 963956846 ZWFYVNLXVVVMPA-LJQANCHMSA-N 319.412 2.177 0 1 DEAF CC[C@@H](C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F 15935016 NTWXDDFQDAIAKC-IUODEOHRSA-N 315.410 2.402 0 3 DEAF C[C@@H]1C[C@@H](NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)CC(C)(C)C1 169688137 GDYZQHMAUYZCAF-YOVYLDAJSA-N 309.406 2.196 0 1 DEAF CCOC(=O)[C@@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1ccccn1 169730670 BJWPFXQZEYSUIO-CABCVRRESA-N 312.325 2.468 0 1 DEAF O=C(O)c1cc(-c2ccc(OC3COC3)c(Cl)c2)ncn1 206194431 NGKACHWJHFFNLF-UHFFFAOYSA-N 306.705 2.273 0 1 DEAF CC(=C[C@H](C)[C@H](C)O)CC[C@@H](O)Cc1cc(O)c(C)c(=O)o1 2356349067 RIQJTEDKQNLJJQ-FPMFFAJLSA-N 310.390 2.301 0 1 DEAF O=C(O)c1cc(CCP(=O)(O)O)c2ccc(Cl)cc2n1 26169050 QHMKKTMBAPKAKZ-UHFFFAOYSA-N 315.649 2.307 0 1 DEAF CCN1[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 102057915 GTQYBFRPQLLPQT-INMHGKMJSA-N 303.402 2.321 0 1 DEAF CS[C@]1(C)C(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc21 29414304 PTPOEROYLRTVIA-GLEZIHRCSA-N 303.387 2.077 0 1 DEAF CCOc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)ccc1O 96273542 JWPMSOATDHFFLB-RHSMWYFYSA-N 318.325 2.239 0 1 DEAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cnnc(O)c2[nH]1 587117577 UREOEWAFNQRKLI-UHFFFAOYSA-N 318.646 2.131 0 1 DEAF O=C(CCN1CCOCC1)n1nc2cc1Oc1ccc(F)cc1-2 587876211 PRBQRZGZXSQNHG-UHFFFAOYSA-N 317.320 2.157 0 1 DEAF COC(=O)[C@@H]1[C@@H](C)OCC[C@]12NCCc1cc(Cl)ccc12 963390380 ITOKHAVCGHDXPF-FUEDEBDSSA-N 309.793 2.279 0 1 DEAF CC1(C)N=C(N)N=C(N)N1c1ccc(Cc2ccccc2)cc1 17039552 PCCSQWIIQMYKAL-UHFFFAOYSA-N 307.401 2.463 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCC[C@@H]1C2 13589966 GZSKEXSLDPEFPT-YGRLFVJLSA-N 323.824 2.145 0 1 DEAF in-man O=C1Nc2nc3ccccn3c2C(=O)[C@H](Cc2ccccc2)N1 103245053 WNSRVMVKWXZCOH-LBPRGKRZSA-N 306.325 2.263 0 1 DEAF CC[C@H](C(=O)Oc1c(OC)cc(C)cc1OC)N1CCOCC1 27180159 ZSNAKILYSGAMRM-CYBMUJFWSA-N 323.389 2.028 0 1 DEAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(O)c2ncccc12 101027907 YCOJBJWTQPSPNW-IDMWTJEOSA-N 306.321 2.252 0 1 DEAF N#Cc1ccc(N2C(=O)OC[C@H]2[C@H](O)C(F)(F)F)cc1Cl 115764097 OCLUFVULSBZQOP-UWVGGRQHSA-N 320.654 2.460 0 1 DEAF CN1CCN(C(=S)[C@]2(c3ccccn3)CCCS2)CC1 26731507 QWVLQEVSYXNDIF-OAHLLOKOSA-N 307.488 2.379 0 1 DEAF CCO[C@@]12CCC(=O)C[C@@]13CCN(C)[C@@H]2Cc1cccc(O)c13 64744219 CHLAGOZHUBOHOU-BHIYHBOVSA-N 315.413 2.419 0 1 DEAF COc1cc(C=O)c(OCc2cccnc2-c2ccn[nH]2)cn1 146087691 REUKYGSZQRYKGY-UHFFFAOYSA-N 310.313 2.267 0 1 DEAF NCCn1cc(-c2ccc3c(O)nc(O)nc3n2)c2ccccc21 587558831 UEVQXFJYLPDCDR-UHFFFAOYSA-N 321.340 2.016 0 1 DEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(C)c(Br)cc2[nH]1 587235102 LBOMDNSCINMCAT-HTQZYQBOSA-N 308.179 2.483 0 1 DEAF C=Cc1c(CNC(=O)OCC)[nH]c2ccc(S(C)(=O)=O)cc12 587651041 ZXDDJQLCFMZWHH-UHFFFAOYSA-N 322.386 2.461 0 1 DEAF N[C@H](NO)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586987030 JFMKSXXVMRAJNE-QGZVFWFLSA-N 307.309 2.088 0 1 DEAF COc1ccc(C=O)c2cc(-c3nc4ncnc(N)c4[nH]3)oc12 586904265 UJZGSWPGXKEMBN-UHFFFAOYSA-N 309.285 2.169 0 1 DEAF CNCCc1c[nH]c(=S)n1[C@H]1COc2ccc(O)cc2C1 13681205 FDILNPIPLDMEKH-GFCCVEGCSA-N 305.403 2.189 0 1 DEAF C/C=C1/CN2[C@H]3C[C@@]45c6cccc(OC)c6N[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@H]5O 14765132 HTETYMBEAKZXSG-XCYILSNOSA-N 324.424 2.141 0 1 DEAF COc1cc([C@H]2Oc3c(O)cc(C=O)cc3[C@H]2CO)ccc1O 15216007 ZOWGLPBEORHEPX-MLGOLLRUSA-N 316.309 2.129 0 1 DEAF biogenic CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1 3814859 XHHIGNSSUDLNQT-UHFFFAOYSA-N 314.780 2.479 0 1 DEAF Cc1cc(-c2cccc(Cl)c2)n[n+](CCCC(=O)O)c1N 26505861 UCNKIPBUAKEWBK-UHFFFAOYSA-O 306.773 2.445 0 1 DEAF COc1ccc2nc(C)cc(-n3cc(CNC4CC4)nn3)c2c1 64503857 YICCCPXLCGJJBB-UHFFFAOYSA-N 309.373 2.385 0 1 DEAF CCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@@H]1C 66148376 URLKSPDBISDRCM-AEGPPILISA-N 304.390 2.211 0 1 DEAF COc1cc2c(cc1O)OC[C@@H]([C@@H](O)c1ccccc1)C2=O 2356665182 XILAJGBHJRFDOR-LRDDRELGSA-N 300.310 2.326 0 1 DEAF Cc1ncc(CNC(=S)Nc2ccc(F)cc2)c(CO)c1O 28378725 XIWQWRMPVJXMTL-UHFFFAOYSA-N 321.377 2.214 0 1 DEAF COc1cc(OC)c2ccc(=O)oc2c1OCC[C@@H](C)CO 14776242 SGGDZIIGURPMAE-SNVBAGLBSA-N 308.330 2.208 0 1 DEAF biogenic Nc1ncc(Cc2cc(Cl)c(N)c3ncccc23)c(N)n1 39316027 WGGSOKXLUIKILB-UHFFFAOYSA-N 300.753 2.016 0 1 DEAF O=c1ccc(C(F)(F)F)cn1Cc1ccc(NCCO)cc1 73294308 MSQBSVGGJQOWLG-UHFFFAOYSA-N 312.291 2.320 0 1 DEAF COCCc1ncc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587393735 KWZDOEMSHPRKCP-HNNXBMFYSA-N 313.357 2.263 0 1 DEAF CC[C@H](Oc1ccccc1F)c1nc2c(O)nc(O)nc2[nH]1 587155607 MSWKETWRKPZYDY-QMMMGPOBSA-N 304.281 2.433 0 1 DEAF CC[C@@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)n(C)c3C2=N1 13475232 CJKUBRUCGUVLII-GFCCVEGCSA-N 309.373 2.498 0 1 DEAF COCc1ccc(C=O)n1[C@@H](Cc1ccc(O)cc1)C(=O)OC 205554133 DASFXFQOTADKEI-INIZCTEOSA-N 317.341 2.109 0 1 DEAF Nc1ccc2nc3n(c(=O)c2c1)C[C@@H]1Cc2ccccc2N[C@@H]31 101018510 IHNPFDRJOWWROJ-MEDUHNTESA-N 304.353 2.318 0 1 DEAF COc1ccc(CCOCc2nc3ncccc3c(=O)[nH]2)cc1 58591168 MANYQZJVHLLHAI-UHFFFAOYSA-N 311.341 2.086 0 1 DEAF Cn1nc(-c2cccnc2)c2ncc(OCc3ccccn3)nc21 103261395 PKHUDNJMPFOIEY-UHFFFAOYSA-N 318.340 2.399 0 1 DEAF Cc1ccc2nc(C[C@@H]3CN(C)CC[C@@H]3CC(=O)O)[nH]c2c1 2356305998 YAQUJFLFHWOUCJ-CHWSQXEVSA-N 301.390 2.456 0 1 DEAF CC1=C[C@H]([C@@H]2CCCN2CCCC[C@@H]2C[C@@H](C)C(=O)O2)OC1=O 2356428365 JLFBHOJKNSFNNB-DMRZNYOFSA-N 321.417 2.444 0 1 DEAF Cc1cc(O)c2c(c1)[C@H](O)[C@H]1OC(=O)[C@]3(C)CC[C@@H]4C[C@@]24[C@H]13 72112689 VZCXUHPOIGXDPZ-MYCDKFDCSA-N 300.354 2.347 0 1 DEAF N=C(N)Nc1ccc(Nc2ccc(NC3=NCCN3)cc2)cc1 49035749 GXQPERHCXQQYKS-UHFFFAOYSA-N 309.377 2.107 0 1 DEAF CCCn1c(=O)c(NCC(CC)CC)c2n(c1=O)C[C@H](CC)N2 82207802 QGKOFCCATBURRJ-ZDUSSCGKSA-N 322.453 2.472 0 1 DEAF C[C@@H]1CC[C@@H](C(=O)O)N[C@H]1c1cccc(N2CCCC2=O)c1 253986930 PCKBVVQCIBVNRH-DIOULYMOSA-N 302.374 2.327 0 1 DEAF Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OC(C)C)c2nc1O 473108549 NEWLOPRPVKNEGM-ZIAGYGMSSA-N 316.405 2.211 0 1 DEAF CN(C)Cc1cnc([C@@H]2CCN(C(=O)c3ccc(F)cc3)C2)[nH]1 299850338 AETNHDFOEYPEAE-CYBMUJFWSA-N 316.380 2.240 0 1 DEAF Nc1ncnc2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc12 587120551 OPUGYMJFXXBVBI-UHFFFAOYSA-N 319.250 2.497 0 1 DEAF NC(=O)c1ccc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2c1 587245392 XFNXFVCOKKADBN-HJWRWDBZSA-N 306.325 2.314 0 1 DEAF CCS(=O)(=O)c1ccccc1-c1nc2c(N)ccnc2[nH]1 586921935 IKNMZJGULMBBNA-UHFFFAOYSA-N 302.359 2.001 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1-c1nc(N)cc(O)n1 587871899 PFOXYONHNONWSV-UHFFFAOYSA-N 315.308 2.155 0 1 DEAF COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc32)c1C 200043880 IKGRZHVFOMUXCQ-UHFFFAOYSA-N 318.768 2.131 0 1 DEAF COC(=O)c1ccccc1NC(=O)NC1C[C@H]2CC[C@H](C1)N2C 101208677 VGUPPYSCZBVZGX-CHWSQXEVSA-N 317.389 2.220 0 1 DEAF C[C@H](CCn1c(=O)[nH]c2ccc(Cl)cc2c1=O)n1ccnc1 26382619 NIGSSJWGUMEOJO-SNVBAGLBSA-N 318.764 2.191 0 1 DEAF COC(=O)Cc1cc2n(c(=O)c1)Cc1cc3ccccc3nc1-2 27413567 AIYNXLVPFLCLOM-UHFFFAOYSA-N 306.321 2.141 0 1 DEAF CO[C@@H]1C=C[C@](C)(O)C=CC(=O)O[C@H](C)[C@H](C)C[C@@H](O)C=C1C 2356437762 GZJQDFBTMCOBJG-YGSJXBCNSA-N 324.417 2.144 0 1 DEAF C[C@H]1CC=CC(=O)O[C@H](C)CC=CC(=O)O[C@H](C)CC(=O)O1 2356816618 DDFFUOPVHNPKKO-FRRDWIJNSA-N 310.346 2.078 0 1 DEAF COc1cccc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c1O 314998366 DLAFAONFPRZCDE-UHFFFAOYSA-N 318.354 2.348 0 1 DEAF Oc1cccc(CNc2ncnc3c2ncn3[C@@H]2CCCO2)c1 40918274 MNVLWJDPBMIJCW-ZDUSSCGKSA-N 311.345 2.453 0 1 DEAF Cc1cnc(N2C[C@H](C)O[C@H](C)C2)nc1NCc1ccccn1 82203403 NJIZYKVQNLRKJD-OKILXGFUSA-N 313.405 2.406 0 1 DEAF COC(=O)[C@@H]1CSCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587415601 VKSWUDHARCUBGK-ZBEGNZNMSA-N 321.398 2.207 0 1 DEAF Cn1c(-c2ccc3c(O)nc(O)nc3n2)ccc1C(F)(F)F 587368471 QKPVYJPZIPNBJG-UHFFFAOYSA-N 310.235 2.460 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC=Cn3c(C=O)cnc31)O2 587394522 WWLZYWYVRAEBDT-KRWDZBQOSA-N 309.325 2.321 0 1 DEAF O[C@H]1C[C@@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)c2ccccc21 586900854 DZCSTDRYTWKIAH-CJNGLKHVSA-N 318.340 2.108 0 1 DEAF COc1cncc([C@@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963021065 GHILQWXRKFRQGX-CWTRNNRKSA-N 323.396 2.407 0 1 DEAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cnn3ccccc13)NCC2 962928677 SKLLYKDWFXUIQO-SFHVURJKSA-N 320.396 2.271 0 1 DEAF CC(C)[C@@]1(c2ncco2)NCCc2ccc(C(=O)N(C)C)cc21 962920410 FLWNJERXWDICMM-GOSISDBHSA-N 313.401 2.422 0 1 DEAF CC(=O)NCc1cc(Br)ccc1-n1c(C)nnc1C 1857593365 GMAJOKNXUXTWNC-UHFFFAOYSA-N 323.194 2.283 0 1 DEAF Cc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(=O)[nH]2)cc1 1772602674 RUPZPROWHNBXDI-UHFFFAOYSA-N 318.336 2.149 0 1 DEAF CC(C)(O)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1C(C)(C)O 2356375306 YSHXHVWYYZHNIP-UKRRQHHQSA-N 304.342 2.179 0 1 DEAF COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C)s1 59722016 LCWHWYSPDUIODF-OSRDXIQISA-N 309.431 2.333 0 3 DEAF CCOC(=O)CCCOc1cc([C@H]2CNC(=O)C2)ccc1OC 29236188 IYKCJPHQRHPCQS-CYBMUJFWSA-N 321.373 2.021 0 1 DEAF COC1=C2C[C@H](C(C)(C)O)O[C]2N(C)c2c1ccc1c2OCO1 2356821024 MLZBFJAWQXQJKN-GFCCVEGCSA-N 318.349 2.272 0 1 DEAF CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC)cc2)CC1 61903608 INCZVRMHPIITSH-CYBMUJFWSA-N 304.390 2.074 0 3 DEAF c1cc2c(OCCCN3CCNCC3)nc3ccsc3n2c1 40894190 MQSWFVRVDXAXJQ-UHFFFAOYSA-N 316.430 2.223 0 1 DEAF CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@](C)(CN(C)C)[C@]1(C)C2=O 141354149 OEJXMOMPWKYSNQ-UPBZQQHVSA-N 307.434 2.367 0 1 DEAF CCOC(=O)c1ccc2nc(C[S@](=O)CC3CC3)[nH]c2c1 586958835 JKOXIJLMZYJBIH-OAQYLSRUSA-N 306.387 2.398 0 1 DEAF COc1cc2c3c(c1)O[C@@](CCC(=O)O)(C1CC1)[C@@H](C2)C3=O 587447590 SXROOOVRKRXPNI-SJCJKPOMSA-N 302.326 2.456 0 1 DEAF COc1ccc2c(c1)OCCc1cc3c(O)nc(O)nc3nc1-2 587562507 CUMHSBZEPNOGFU-UHFFFAOYSA-N 311.297 2.047 0 1 DEAF Sc1nnc(SCc2nc3nc(Cl)c[nH]c-3n2)s1 587025967 TWCDABFVLCIGQM-UHFFFAOYSA-N 316.824 2.390 0 1 DEAF C[C@@H]1c2c(nc3cccc4c3c2CC4)C[C@@H](C(=O)O)[C@H]1C(=O)O 587215603 QXWQLBAFVNLTED-UQHVFFSPSA-N 311.337 2.395 0 1 DEAF CNc1nc(Cl)ncc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587381087 ZZQDEOWGWHGGKY-GFCCVEGCSA-N 318.764 2.769 0 1 DEAF COC(=O)Nc1ccc(-c2nc3nc(N)nc(Cl)c3[nH]2)cc1 587243228 GRODSNDYOJYLSJ-UHFFFAOYSA-N 318.724 2.434 0 1 DEAF COC1=C(Br)[C@@]2(CC1)N[C@H]1Cc3c2ccnc3C1=O 963288451 BEKHHEHYIZIHJJ-XPTSAGLGSA-N 321.174 2.034 0 1 DEAF O=C(O)C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1 12482674 SCYKYNNHSPPUNT-GOEBONIOSA-N 304.342 2.437 0 3 DEAF Cc1ccc2nc(C)c(C(=O)NCCOc3ccncc3)n2c1 1857579665 HZKREWNIWUWWKL-UHFFFAOYSA-N 310.357 2.155 0 1 DEAF CCCOc1ccc(C(=O)OC[C@@H](O)CNC(C)(C)C)cc1 25970898 CNJAICHTXNOWGW-AWEZNQCLSA-N 309.406 2.381 0 1 DEAF CC[C@H]1CC(=O)[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@@H]13 29471858 QSKKOOHSRYUZQA-VBODYAQVSA-N 313.397 2.266 0 1 DEAF CCOC(=O)[C@@]1(C)CCCN1C(=O)c1ccc(C(=O)OC)cc1 61907249 MBHHKJYXMIPNPE-QGZVFWFLSA-N 319.357 2.031 0 3 DEAF CCn1cncc1CNC(=O)c1ccc([C@H]2CCCN2)s1 23215100 OOZLJZVTXXVIRD-GFCCVEGCSA-N 304.419 2.319 0 1 DEAF COc1cc(CO)c(-c2ccccc2CO)c(OC)c1OC 40916558 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COc1cc2c3c(c1)O[C@H](c1ccc(C(N)=O)s1)[C@@H](C2)C3=O 587449211 FVJORHJAMKLXOR-VFZGTOFNSA-N 315.350 2.344 0 1 DEAF N[C@H](C[C@H](Cc1cccc(-c2ccccc2)c1)C(=O)O)C(=O)O 13491577 GWXQTWTUPRZKIB-JKSUJKDBSA-N 313.353 2.399 0 1 DEAF COc1cc(Br)c2c(c1)C(=O)[C@@H](n1ccnc1)CO2 27407058 LENDZKXYIUSZEQ-NSHDSACASA-N 323.146 2.471 0 1 DEAF C[C@H](O)[C@H](O)c1ccc(O[C@H](C)[C@@H](O)c2ccc(O)cc2)cc1 2356616348 UEAFFWUXCNBJFR-PUTMMCKPSA-N 318.369 2.307 0 1 DEAF COC1=C(O)[C@H](O)C=C2O[C@@H](c3ccc(OC)c(O)c3)C=C[C@H]21 2356853603 RHUBFJBICMMZLK-RAIGVLPGSA-N 318.325 2.319 0 1 DEAF CNCCc1cnc(C)n1[C@H]1COc2c(F)cc(F)cc2C1 49803398 HYABXPKHAMITSE-CQSZACIVSA-N 307.344 2.408 0 1 DEAF O=C1Nc2ccccc2[C@@]12CN[C@@H](CNCc1ccccc1)C2 95576339 SPJMWJKOUJIOAD-DNVCBOLYSA-N 307.397 2.028 0 1 DEAF Cc1ccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2c1C 587203539 KWNZCQMWUJMEJO-CYBMUJFWSA-N 316.405 2.259 0 1 DEAF CC(C)c1nn(C)c2c1[C@]1(CCOc3cc(O)ccc31)NCC2 962917794 GNEGKIPMEQKGCJ-GOSISDBHSA-N 313.401 2.421 0 1 DEAF CCS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2 1857605151 IOISQGUDZKQODJ-JYRVWZFOSA-N 317.370 2.269 0 1 DEAF Cc1ccc(NC(=O)Cn2c(C)cc(=O)n3nc(C)cc23)cc1 6817477 XUGNGBOHOYZAFQ-UHFFFAOYSA-N 310.357 2.060 0 1 DEAF COCCN1C(=S)N[C@@H]2c3ccccc3O[C@@]13CCC[C@H]23 100290284 UYCNUHHBEWAARD-XNRPHZJLSA-N 304.415 2.453 0 1 DEAF O=C(C1CC1)N1C[C@H](F)[C@H](OCc2nc3ccc(F)cc3[nH]2)C1 2356302238 PLCQFBGYYXCZOS-SMDDNHRTSA-N 321.327 2.178 0 1 DEAF O=C1c2ccccc2[C@@](O)(c2ccc(Cl)cc2)C2=NCCN12 27077395 KDPTYFBBNKUBEZ-KRWDZBQOSA-N 312.756 2.444 0 1 DEAF CC[C@@H]1OC(=O)CCCCC=CC[C@H](O)[C@H]2[C@@H]3[C@@H]1C[C@@H](O)[C@@H]23 2356820402 FKMZROJSTNLXSH-UGWZEAKESA-N 308.418 2.432 0 1 DEAF CC(C)CN1CCC[C@@H]1c1nc(C2=CN[C](N(C)C)C=C2)no1 2356872427 WSATXHSDKRLOKW-CQSZACIVSA-N 316.429 2.414 0 1 DEAF COc1cc(CC(=O)c2cc(OC)c(O)cc2O)ccc1O 64559005 ZSQMKVCLOKVAOM-UHFFFAOYSA-N 304.298 2.246 0 1 DEAF N[C@H]1CCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1 68204121 NJYIOPRYGAGQCB-ISAHRAOESA-N 323.805 2.201 0 1 DEAF Cc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1 148301573 MJNKWEKYYDCPIA-UHFFFAOYSA-N 309.373 2.245 0 1 DEAF C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@H](C)CC)[C@H]12 238741522 HCWYTYBGRVJHCP-CWAPYDSKSA-N 321.417 2.468 0 1 DEAF Cc1noc([C@@H]2CC[C@@H]3[C@@H](CCN3c3nnc(C)s3)O2)n1 96040883 ZKZCZMUOZBTSPM-MXWKQRLJSA-N 307.379 2.037 0 1 DEAF Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cc(F)ccc1F 299850749 LXVVYSIVJWLSHS-CYBMUJFWSA-N 307.300 2.210 0 1 DEAF Nc1cc(C(=O)O)ccc1Cc1nc2cc(Cl)ncc2[nH]1 587249902 PRNGUETXJKCCOB-UHFFFAOYSA-N 302.721 2.483 0 1 DEAF C[C@@H]1c2c(nc3cccc4c3c2CC4)C[C@@H](C(=O)O)[C@@H]1C(=O)O 587215600 QXWQLBAFVNLTED-BGFNQPPGSA-N 311.337 2.395 0 1 DEAF COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1N(C(=O)OCc1ccccc1)C2 5922552 GPLGSAJHGIIYOS-RRFJBIMHSA-N 301.342 2.373 0 1 DEAF Cn1cnc([C@@H]2CCCc3c(NS(C)(=O)=O)cccc32)c1 13580256 LYWFNHZAKZKEFI-CYBMUJFWSA-N 305.403 2.260 0 1 DEAF NC(=O)c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2 13584540 NEVYJPLDJMLMLV-UHFFFAOYSA-N 323.327 2.290 0 1 DEAF C[C@]12C=CC(=O)N[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2C(N)=O 169369942 BLXUFWFNFRBFNQ-SHIMKEDZSA-N 316.445 2.385 0 1 DEAF O=C1N[C@H](Cc2ccccc2)C(=O)[C@@H]1SCc1ccco1 169693676 SQCHLYQFUCFPLQ-HIFRSBDPSA-N 301.367 2.192 0 1 DEAF CC1=C(C(=O)OCC(F)(F)F)[C@H](c2ccsc2)NC(=O)N1 1857558651 SXFWYRQVUDRPAY-VIFPVBQESA-N 320.292 2.482 0 1 DEAF C[C@@H](NC(=O)COC(=O)c1ccccc1O)[C@@H]1C[C@@H]2CC[C@@H]1C2 102482891 WHIOSCOFBHGYBV-BHPKHCPMSA-N 317.385 2.490 0 1 DEAF C[C@]12C[C@@H](O)[C@@H](O)c3coc(c31)C(=O)c1c2ccc2c1CCC2=O 2356431386 OMFRFNKENPVEGO-ACWOFJMJSA-N 324.332 2.057 0 1 DEAF CC(C)[C@H]1[C@H]2C(=O)O[C@H]1C(=O)[C@@]1(C)[C@H]2CC[C@]1(C)CN(C)C 2356686666 OEJXMOMPWKYSNQ-HBRAGZAPSA-N 307.434 2.367 0 1 DEAF O=C(NCCCCn1cncn1)c1ccc(Br)cc1 27617417 PYAIDNFKYNGVIT-UHFFFAOYSA-N 323.194 2.251 0 1 DEAF COc1cc(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)ncn1 45253995 FAOXIYDHCLRGIR-UHFFFAOYSA-N 310.313 2.096 0 1 DEAF COCCn1c(CC(C)C)nc2c(NCC3CC3)ncnc21 82184936 NZLMBZNEFGAEAM-UHFFFAOYSA-N 303.410 2.493 0 1 DEAF c1cc2c(N3CCOCC3)nc(-c3cc[nH]c4nccc3-4)nn2c1 474607653 JTNADXJHKVBEBJ-UHFFFAOYSA-N 320.356 2.061 0 1 DEAF N=c1[nH]c2nc([C@@H]3Cc4cc(F)ccc4O3)nc-2c(Cl)[nH]1 587174656 QSWRVQHZNLTZMC-QMMMGPOBSA-N 305.700 2.186 0 1 DEAF O=C(O)C(=O)CC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587528508 AJNICDVUZZDISG-NSHDSACASA-N 302.326 2.333 0 1 DEAF CN(C)c1ncccc1-c1nc2cc(S(C)(=O)=O)ccc2[nH]1 587196473 WONOXAUGWYFHHN-UHFFFAOYSA-N 316.386 2.094 0 1 DEAF NNc1cccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c1 587652716 FVGBEJRVPOKPSC-UHFFFAOYSA-N 314.732 2.024 0 1 DEAF O=C([C@@H]1Cc2ccccc2[C@]2(CCC[C@H](O)C2)N1)C(F)(F)F 962729653 ITNUKOABJHTMBO-CORIIIEPSA-N 313.319 2.463 0 1 DEAF CCS(=O)(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 1772584381 JLGPAIMHGHXMTL-UHFFFAOYSA-N 302.735 2.483 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@@H]2CC[C@@H]1N(C)C2 169313459 RQOGVFZHGMQLBX-HERUPUMHSA-N 323.824 2.143 0 1 DEAF O=c1on(CCO)c(-c2ccncc2)c1-c1ccc(F)cc1 29055423 LXHFYZYBNGGCAT-UHFFFAOYSA-N 300.289 2.302 0 1 DEAF COc1ccc(C=CC(=O)[N+](=O)[C@H]2CCN3CCC[C@@H]23)cc1 2356751118 TTYICXLLAHLEJL-HOTGVXAUSA-N 301.366 2.251 0 1 DEAF C[C@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)C[C@H]2O)CCC4=O 14829761 SWJBYJJNDIXFSA-AUUYWEPGSA-N 322.316 2.206 0 1 DEAF biogenic O=C1CSC(Nc2nc3ccc4oc(=O)ccc4c3s2)=N1 40977100 MDIZZRFCSWNJMT-UHFFFAOYSA-N 317.351 2.444 0 1 DEAF CC1CCN(C2=N/C(=C\c3c[nH]c4ncccc34)C(=O)N2)CC1 40976481 UUVJFJINYPCNQV-ZROIWOOFSA-N 309.373 2.122 0 1 DEAF O=C(CC1CC1)N[C@H]1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1 147010398 WGMYRGHJAVXGMI-NEPJUHHUSA-N 324.388 2.158 0 1 DEAF CC[C@]1([C@@H](C)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444129 RVGXYRZOUVOZJZ-DKRRZFASSA-N 304.342 2.401 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(CCCc4nn(C)cc41)[C@@H](C2)C3=O 587438623 QGIWTDXWUOQNGF-SGTLLEGYSA-N 310.353 2.408 0 1 DEAF O=C(O)c1cc(-n2ncc3ccc(Cl)cc3c2=O)ccn1 587652383 DAELCSYGSDFVRJ-UHFFFAOYSA-N 301.689 2.132 0 1 DEAF CN1C(=O)C[C@H]2CN[C@H](c3cccc4nonc34)c3cccc1c32 963033714 UJHYPWGDVOVXOZ-BTDLBPIBSA-N 320.352 2.366 0 1 DEAF N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccs1 166184879 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O=c1[nH]nc(Cc2ccncc2Br)c2c1CCCC2 167686672 YOZFRAVBYVPVQD-UHFFFAOYSA-N 320.190 2.397 0 1 DEAF CCCCCCC1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCO 4213702 BLOZVKPPZBLADG-CABCVRRESA-N 308.378 2.402 0 1 DEAF Cc1ccccc1C(=O)N[C@@H]1[C@H](c2ccccc2)C[C@@H](O)[C@H]1O 2356286914 SKIFVFWVFBVSMY-BSDSXHPESA-N 311.381 2.003 0 1 DEAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)NC1CCCCC1 59852302 SREXTSVSRFJHIF-MDZDMXLPSA-N 313.423 2.126 0 3 DEAF COc1ccc(C=C[C@@H](C=CCNC=N)NC=N)cc1OC 2356586646 JENSDRCOEGISIS-CQSZACIVSA-N 302.378 2.035 0 1 DEAF O=C(O)CCC(=O)N1CCC(CCCC2CCNCC2)CC1 29205855 WMKVEHWWBVYIBE-UHFFFAOYSA-N 310.438 2.260 0 1 DEAF CC(=O)OC[C@H](OC(C)=O)C(C)(C)[C@H](C=C(C)C)OC(C)=O 14822591 YCPRKSWWEMVOBC-GJZGRUSLSA-N 314.378 2.405 0 1 DEAF biogenic c1ccc(CN[C@@H]2[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@@H]2[C@H]6C2(OCCO2)[C@@H]35)cc1 195266847 QTKJASAPCAYRLB-UUOPEYFDSA-N 309.409 2.276 0 1 DEAF CC(C)n1c(=O)c(NCCC(C)(C)C)c2n(c1=O)C[C@H](C)N2 82207172 PPYXXSVPKHWQDX-NSHDSACASA-N 308.426 2.253 0 1 DEAF C[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@]2(C)O)[C@@]1(C)CO 238752817 CQVCJRAFQMGRDD-WNBRMHEOSA-N 310.434 2.178 0 1 DEAF CN1CC(=O)[C@H]2CC[C@H](OC(=O)c3c[nH]c4ccccc34)[C@@H]1C2 95613352 ZTILZHPHHLGRGH-KCTSRDHCSA-N 312.369 2.377 0 1 DEAF COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cccc(OC)n1 261131747 LIFSDZGKXFGCCE-YIOUMMOSSA-N 314.385 2.129 0 1 DEAF CCc1ncccc1Oc1cc(CCO)cnc1NC(=O)NC 299839590 SPICMKUIWMSNAR-UHFFFAOYSA-N 316.361 2.117 0 1 DEAF COCn1ncc(C)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587390437 HLSQRPXMOTYXOZ-AWEZNQCLSA-N 301.346 2.393 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)NCCOC 587871117 ALRHJNJLYRFSHG-UHFFFAOYSA-N 307.325 2.292 0 1 DEAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2c(N)ncnc2[nH]1 587927082 NWEDHTGEOCYZEN-JTQLQIEISA-N 313.361 2.494 0 1 DEAF COC(=O)c1cc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2cn1 586905789 CEDCFMHPVHFPEL-AUWJEWJLSA-N 321.292 2.413 0 1 DEAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2c(N)ccnc2[nH]1 587070583 QXSDKZHJTJYJIQ-JTQLQIEISA-N 301.781 2.479 0 1 DEAF COCn1ncc(C)c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430450 FVIJFEQRIRNOTM-SJKOYZFVSA-N 314.341 2.293 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(CC[C@H]4OC(C)(C)O[C@H]41)[C@@H](C2)C3=O 587453337 NRKDNXCOAGUXBH-IOSJPCBOSA-N 316.353 2.495 0 1 DEAF CN(C)c1ncccc1-c1nc2c(S)nc(S)nc2[nH]1 587195935 PHKCRJMXWOFJSF-UHFFFAOYSA-N 304.404 2.058 0 1 DEAF COc1cc(C)cc(OC)c1OC(=O)C(C)(C)N1CCOCC1 13864502 MZXVVRPCXJMXIT-UHFFFAOYSA-N 323.389 2.028 0 1 DEAF CC(=O)O[C@@H](Cc1c(O)c2c(C)cccc2oc1=O)C(C)(C)O 17250601 OQCKBRDJMIBKJT-ZDUSSCGKSA-N 320.341 2.052 0 1 DEAF CC1=C(C(=O)OCC(F)(F)F)[C@H](c2cccs2)NC(=O)N1 1857572203 SHCFHYGBKTZFLW-VIFPVBQESA-N 320.292 2.482 0 1 DEAF NNc1c2c(nc3nc(SCc4ccccc4)nn13)CCC2 1857619354 NXUBMUJWYZTGMN-UHFFFAOYSA-N 312.402 2.191 0 1 DEAF COc1cc(C[C@H](C)N)c(OC)cc1[125I] 100057088 BGMZUEKZENQUJY-BQBVGGIKSA-N 319.159 2.198 0 1 DEAF in-vitro CC1=C2C(=C3[C@H](O)CC[C@H](C)[C@]3(C)[C@H]2OC(=O)C(C)C)OC1=O 2356759750 UHJXSDSJFWKWKI-UORAGTSESA-N 320.385 2.492 0 1 DEAF COc1c(O)c2c3c(c1OC)-c1ccccc1[C@@H](O)[C@H]3NCC2 14688949 JEMOVZHWZNLLFS-LSDHHAIUSA-N 313.353 2.310 0 1 DEAF biogenic COC(=O)[C@H](C)NC(=O)c1csc(Nc2ccccc2)n1 82084047 AJZRIWCSPDVPRT-VIFPVBQESA-N 305.359 2.178 0 1 DEAF CC(=O)O[C@@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)O[C@@H](O)[C@@H]3[C@]21C 95908924 CEKDKDCPOVSUBX-VNSSVHEPSA-N 308.374 2.182 0 1 DEAF biogenic,in-vitro NS(=O)(=O)c1cccc2nc(CCc3ccccc3F)[nH]c12 587150931 VBZCLWCVBUDKJQ-UHFFFAOYSA-N 319.361 2.135 0 1 DEAF Cn1nc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c(F)c1O 587156694 XXNFAVPBIQLIAH-UHFFFAOYSA-N 301.203 2.222 0 1 DEAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4ncc[nH]c-4n1)(C3)C2 587950956 PFQJOXSVFVSCGT-GKUGFIGPSA-N 312.373 2.458 0 1 DEAF Cc1ncoc1C(=O)N[C@@H](CCn1cncn1)c1ccccc1 19113340 XPABAVQSEZXWIH-AWEZNQCLSA-N 311.345 2.136 0 1 DEAF COC(=O)NC1=N[C@@H]2C=C(C(Cl)=C(Cl)Cl)C=C[C@@H]2N1 29322214 ALHGINBWNWLJBA-NKWVEPMBSA-N 322.579 2.421 0 1 DEAF COc1c(O)cc2c(c1O)C(=O)[C@@H](c1ccc(O)cc1)CO2 2356603914 OYUJPVCKGSEYDD-SNVBAGLBSA-N 302.282 2.171 0 1 DEAF CCC=C(C)C=CCC(C)=C[C@H](O)C(=O)N1CC[C@H](O)[C@@H]1OC 2356859481 SVDGTPCLQKGRJP-BQFCYCMXSA-N 323.433 2.162 0 1 DEAF N=c1nc(-c2ccc3c(=NCc4ccccc4)[nH][nH]c3c2)cc[nH]1 1911577378 GRXNWNNMLADFSX-UHFFFAOYSA-N 316.368 2.466 0 1 DEAF CSc1c(NCCCCC(=O)Nc2ccccc2)c(=O)c1=O 40568430 CBIIOKNYWUWKSD-UHFFFAOYSA-N 318.398 2.225 0 1 DEAF NC(=O)N1CCCc2cc(-c3cncc([C@@H]4CCCN4)c3)cnc21 221403714 GVMXVKGAYWEUJG-INIZCTEOSA-N 323.400 2.399 0 1 DEAF CN1CC[C@H]2CCC[C@@H](NS(=O)(=O)c3ccccc3)[C@@H]2C1 95851351 ZMPRHSBZVUVCRF-FVQBIDKESA-N 308.447 2.085 0 1 DEAF CCS(=O)(=O)c1ccccc1-c1nc2ccnc(O)c2[nH]1 586921962 ISKXNOHKIHFAGJ-UHFFFAOYSA-N 303.343 2.124 0 1 DEAF CC(=O)NC1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587389764 MAHNNXGHTXLXQW-UHFFFAOYSA-N 302.374 2.360 0 1 DEAF CC(C)(C)c1noc([C@@H]2c3ccsc3CCN2C(N)=O)n1 962712168 OBQXVZSNGKRCDY-JTQLQIEISA-N 306.391 2.455 0 1 DEAF CN1[C@H]2CC[C@@H]1CC(OC(=O)c1c[nH]c3ccccc3c1=O)C2 13825913 YQUHQGUROPITGF-FUNVUKJBSA-N 312.369 2.310 0 1 DEAF COC(=O)c1ccc(CN2C(=O)[C@H](N=O)c3ccccc32)o1 169687867 NHSLINFDDMEWSI-CYBMUJFWSA-N 300.270 2.421 0 1 DEAF OC1(c2ccc3c(c2)OCO3)CCN(Cc2ccccn2)CC1 4092517 ZIGPBNGAJFGEMT-UHFFFAOYSA-N 312.369 2.294 0 3 DEAF CCN(CC)C(=O)[C@@H](C)OC(=O)c1ccccc1OC(C)=O 27842872 OHSFPCVLIJXOLL-LLVKDONJSA-N 307.346 2.026 0 1 DEAF Cc1cn(-c2cc(C)c3c(c2)CN2C(=NC(=O)[C@@H]2C)N3)c(C)n1 26170083 LBEIGDQOYJKUKC-NSHDSACASA-N 309.373 2.310 0 1 DEAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)CC(C)(C)CC(=O)O 2356309361 ZEKJVLSZMQWMDZ-IHRRRGAJSA-N 310.438 2.114 0 1 DEAF O=C(c1cc2c(Cl)ccc3c2n1CCO3)N1CCOCC1 20560041 NEPCSUWIHINVAH-UHFFFAOYSA-N 306.749 2.160 0 1 DEAF CC=C1CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@]2(O)C[C@H]1[C@H]3CO 2356545368 JEFLYFHWFMNAAP-RRIFGTCXSA-N 310.397 2.128 0 1 DEAF CC[C@H](c1nnnn1C(C)C)N1CCN(C2CCCC2)CC1 20140356 WZKXYLMCVQJFFS-OAHLLOKOSA-N 306.458 2.265 0 3 DEAF CC(=CC[C@H](C)C=C1CN2CCC[C@@H]2[C@](C)(O)C1)[C@@H](O)[C@H](C)O 2356582141 WDSCDQQQRGGVPJ-UDWWXSAWSA-N 323.477 2.246 0 1 DEAF CC(C)=CCCC(C)=C[C@@H]1OC(=O)C[C@]12C[C@@H](O)[C@H](O)CC2=O 2356597782 UPYNJRPEKOAWTJ-DEICHXMPSA-N 322.401 2.066 0 1 DEAF COCn1c(=O)c2c(c3cc(CCN(C)C)ccc31)NCCC2 118734409 SQKJYRRCTGPWGN-UHFFFAOYSA-N 315.417 2.068 0 1 DEAF CC(C)CCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O 71329771 HAIPUHCLABEHHT-ZDUSSCGKSA-N 314.426 2.208 0 1 DEAF COc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1 43010447 YFRHZCQZSUBSEY-UHFFFAOYSA-N 324.340 2.257 0 1 DEAF CC(=O)O/C(C)=C1\CO[C@]2(C)C=C(Br)[C@H](O)C[C@H]12 84730254 LOXJACZENPBOOO-NOYPMVQPSA-N 317.179 2.272 0 1 DEAF Cn1c(N)nc([C@H]2C[C@H]2c2cccc(Br)c2)cc1=O 95557721 FNZZUITVFBKILF-QWRGUYRKSA-N 320.190 2.396 0 1 DEAF CNC(=O)c1ccc2[nH]nc(Cc3ccc4cnn(C)c4c3)c2c1 653722018 KBXKPZZOWBAGTC-UHFFFAOYSA-N 319.368 2.400 0 1 DEAF CCn1nc(C)cc1C(=O)n1ncc2ccc(Cl)cc2c1=O 587653080 PNWSYZVZIOQZDH-UHFFFAOYSA-N 316.748 2.263 0 1 DEAF COC(=O)Cn1cccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587392088 WFUFFWNIISOJLE-HNNXBMFYSA-N 314.341 2.258 0 1 DEAF Nc1ccc(/C=C\c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 587251282 AYMAYDPVSTXONO-BAQGIRSFSA-N 303.329 2.291 0 1 DEAF Nc1cc(F)c(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1N 587136932 ZIAMNFAUDBPASU-UHFFFAOYSA-N 312.230 2.294 0 1 DEAF Nc1nc(O)c2nc(-c3ccc(-c4nccs4)cc3)[nH]c2n1 587023384 KEGQELUBAZMJAH-UHFFFAOYSA-N 310.342 2.431 0 1 DEAF Nc1ccnc2[nH]c(C3(O)CCC(C(F)(F)F)CC3)nc12 587125921 HKFDZDRAWRGBCK-UHFFFAOYSA-N 300.284 2.480 0 1 DEAF Cc1cc2[nH]c(CSc3nc(O)cc(O)n3)nc2c(C)n1 586966291 DTBAYDGTHHXBSZ-UHFFFAOYSA-N 303.347 2.068 0 1 DEAF CC[C@H](C)[C@@H](C(=O)OCc1ccccc1)[N@@]1C[C@@H]1C(=O)OC 1857546964 KISPSGAZUSAHKJ-OGIUKLMXSA-N 305.374 2.002 0 1 DEAF O=C(Nc1nnn[nH]1)c1cc(Cl)cc(-c2ccccc2)n1 29312986 VPCOHKJQVTVESK-UHFFFAOYSA-N 300.709 2.167 0 1 DEAF C[C@]1(C(=O)NCCCN2CCCC2)CON=C1c1ccccc1 2500660 SAAFLPFPUMIFOJ-SFHVURJKSA-N 315.417 2.029 0 1 DEAF CCOC(=O)c1cnc(CNC)c2cc(OC)c(OC)cc12 29331349 LQJWUMKMSHDVDA-UHFFFAOYSA-N 304.346 2.148 0 1 DEAF Cc1ccc2c(c1)Nc1nn(C)cc1C(N1CCN(C)CC1)=N2 26576186 YTNUVPKKCXITHQ-UHFFFAOYSA-N 310.405 2.111 0 1 DEAF C[C@H]1CCCN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)C1 33977768 ISMVAOOABVYSOH-JTQLQIEISA-N 309.373 2.446 0 1 DEAF COc1cc([C@H](Cc2ccc(C)cc2)NC(C)=O)oc(=O)c1 1911583248 PHLLJPSYNSYLIZ-HNNXBMFYSA-N 301.342 2.377 0 1 DEAF O=C(CNC(=O)c1nc(-c2ccccc2)no1)Nc1ccccc1 40829071 YDHJAQDJUICDGY-UHFFFAOYSA-N 322.324 2.105 0 1 DEAF CC(=O)O[C@@H]1C/C(C)=C/C[C@@H](O)/C(C)=C/[C@H]2OC(=O)[C@H](C)[C@H]21 238743318 VVXSXOYENXUNDD-ZRSKBYDBSA-N 308.374 2.143 0 1 DEAF NC[C@H](C(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1ccccc1 140898987 VRTIYEVICIOFFV-INIZCTEOSA-N 307.353 2.209 0 1 DEAF O=C(O)Cc1ccc2c(c1)CCc1ccccc1S2(=O)=O 82101956 FKQYXPFQAQRNRZ-UHFFFAOYSA-N 302.351 2.245 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cnn4cccnc14)[C@@H](C2)C3=O 587437440 ZQUVTWVOWISKJW-ZBEGNZNMSA-N 307.309 2.227 0 1 DEAF Cc1cc(C)c2[nH]c(CS(=O)(=O)Cc3ccnn3C)nc2c1 586923525 OVMYQUQHGUFANB-UHFFFAOYSA-N 318.402 2.028 0 1 DEAF Cn1nncc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579847 ABNKJFCOHOTZAL-RHSMWYFYSA-N 323.308 2.224 0 1 DEAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2c(O)ncnc2[nH]1 586963373 LWCXTRWILSORIX-ZETCQYMHSA-N 318.362 2.106 0 1 DEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn[nH]2)N1 587799888 ZPLUKKITTWAWDC-SREIQFSDSA-N 311.158 2.330 0 1 DEAF COc1ccc2c(c1)C[C@@H](c1nc3c(O)nc(O)nc3[nH]1)CC2 587947360 WEHOEKRGDBINPS-VIFPVBQESA-N 312.329 2.045 0 1 DEAF CC(C)(C)c1cccc2nc(CCOCCOCCN)[nH]c12 587245662 CEXSISDMFMKNOR-UHFFFAOYSA-N 305.422 2.395 0 1 DEAF C[C@@H]1O[C@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586917741 VVZSCNIPRMJSLA-SSDLBLMSSA-N 306.265 2.316 0 1 DEAF CC1CCC(NC(=O)C[C@H]2Oc3ccccc3NC2=O)CC1 5036073 HTSWESRMKUPRRG-KOHJWAIASA-N 302.374 2.471 0 3 DEAF COc1ccc(-n2nc(C(N)=O)c3ccc4[nH]ncc4c32)cc1 14945795 QKWMIPQJODDALR-UHFFFAOYSA-N 307.313 2.009 0 1 DEAF COc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C)C2 1857649334 VHCNOPPFTFYATE-SECBINFHSA-N 315.325 2.348 0 1 DEAF CC(C)(C)n1c(=O)n2n(c1=O)Cc1cccc3cccc(c13)C2 1652847 MKDKENCGNNFLNB-UHFFFAOYSA-N 309.369 2.130 0 1 DEAF CC[C@@H](C(=O)Oc1c(OC)cc(C)cc1OC)N1CCOCC1 27180165 ZSNAKILYSGAMRM-ZDUSSCGKSA-N 323.389 2.028 0 1 DEAF C[C@H]1Cc2cccc(C(=O)NC3C[C@@H]4CC[C@@H](C3)N4C)c2O1 101272099 XUKAXJRMTFYJKW-CQDKDKBSSA-N 300.402 2.365 0 1 DEAF C[C@@]12CC3(O)CC([C@H](N)C(=O)N4CCCCC4)(C1)C[C@](C)(C3)C2 28824965 YLRHWRRAEWUILR-LVJCMDJASA-N 320.477 2.438 0 1 DEAF C[C@@H]1CCCN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)C1 33977767 ISMVAOOABVYSOH-SNVBAGLBSA-N 309.373 2.446 0 1 DEAF COC(=O)[C@@H]1[C@@H](C(=O)NCCCc2ccccc2)[C@@H]2C=C[C@H]1C2 195351455 JPZIIDWLXKLHRX-QZWWFDLISA-N 313.397 2.347 0 1 DEAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccccc2[nH]1 586946453 YDFLNSZGGMCTFF-UHFFFAOYSA-N 305.359 2.181 0 1 DEAF CC[C@@H]1OC(=O)[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H]1C 587452572 FEZMIKOESGVINE-UUKAKKQJSA-N 302.326 2.153 0 1 DEAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(F)cc(Br)c2[nH]1 587234413 FVEHIQIROWRNLD-RQJHMYQMSA-N 312.142 2.314 0 1 DEAF COC(OC)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591267 BZTRPHPRGBEVIO-XJKSGUPXSA-N 316.309 2.341 0 1 DEAF CC[C@@H]1COCC[C@@]12NC[C@H]1CC(=O)N(C)c3cccc2c31 963034105 XKCXHCDOVDNWRZ-SNUQEOBHSA-N 300.402 2.382 0 1 DEAF CCc1c(-c2ccc(N(C)C)c(F)c2)[nH]c(=O)c(C(=O)O)c1O 206164379 HRAKPGLZGSDJAC-UHFFFAOYSA-N 320.320 2.213 0 1 DEAF CC(C)(C)NC(=O)N[C@H]1CCC[C@H](NC(=O)NC(C)(C)C)C1 13493781 VHEAYKNXDIRQPZ-RYUDHWBXSA-N 312.458 2.493 0 1 DEAF CCC[C@@H](C)C[C@H](CNC(=O)[C@@H](N)CC(C)C)CC(=O)O 13981000 GBBBNUCUKSFNFV-RDBSUJKOSA-N 300.443 2.393 0 1 DEAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC(=O)N2 169349512 SOCAZYJCSMPNPP-MBPKCPQOSA-N 321.461 2.229 0 1 DEAF O=C(OCc1cn(Cc2cccc(F)c2F)nn1)N1CCCC1 203463250 PFUVYSUJSYEOFW-UHFFFAOYSA-N 322.315 2.337 0 3 DEAF COc1ccc2c(c1)NC(=O)CN2c1nccc2c1NC=CN2 1857611858 PVDXVFOMKOMFIZ-UHFFFAOYSA-N 309.329 2.489 0 1 DEAF NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)CCNC4)nc12 1857649423 RVBDGUXYQPDTTD-UHFFFAOYSA-N 316.361 2.175 0 1 DEAF Cc1ccn2c(=O)nc(SCC(=O)c3ccccc3)nc2c1 4503934 WOGFSXLUJZWVQR-UHFFFAOYSA-N 311.366 2.373 0 3 DEAF CCc1[nH]c(=O)[nH]c1C(=O)c1ccc(-n2ccnc2C)c(C)c1 28765265 HTMROPKSXIEKQQ-UHFFFAOYSA-N 310.357 2.299 0 1 DEAF 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COc1cc2c(c(O)c1OC)[C@]13CC[C@@H](OC)C[C@H]1N(CC3)C2 14439544 XQFCONVZHYBBOH-DFHBCGBQSA-N 319.401 2.434 0 1 DEAF Clc1ccc(Nc2ccc(N3C[C@@H]4C[C@H](C3)N4)nn2)cc1 1857749507 SQGZNMICJPEXPU-BETUJISGSA-N 301.781 2.424 0 1 DEAF CN=c1[nH]cc2c(=O)n(CCc3ccc(Cl)cc3)cc-2[nH]1 1857598105 CAEWECVQRZCDAT-UHFFFAOYSA-N 302.765 2.036 0 1 DEAF CS(=O)(=O)Nc1ccc2nccc(-c3ccncc3)c2n1 1857752204 BICGFOQJAFLFIL-UHFFFAOYSA-N 300.343 2.063 0 1 DEAF O=C(c1cccc(F)c1)N1CCC(O)(c2cccnc2)CC1 1347880 KOQYTFMYBQHWRY-UHFFFAOYSA-N 300.333 2.345 0 3 DEAF N=C(N)c1cccc(Cn2c(C(=O)O)cc3cc(O)ccc32)c1 8552717 HGWWPCTZACGUIL-UHFFFAOYSA-N 309.325 2.377 0 1 DEAF CN[C@](C)(CNC(=O)c1cnc2ccccc2n1)c1ccccc1 28882345 KMPHJTXHZGRBFG-LJQANCHMSA-N 320.396 2.494 0 1 DEAF CC(=O)Nc1nc2ccc(F)cc2n2c(C(F)(F)F)nnc12 26296927 KVBPPOHPVSAROZ-UHFFFAOYSA-N 313.214 2.394 0 1 DEAF COC(=O)C=Cc1ccc(OC(C)=O)c(CC=C(C)CO)c1 2356469864 DJSPAYAVADGYBF-UHFFFAOYSA-N 304.342 2.279 0 1 DEAF COc1ccc([C@@H]2CC(O)=NC(NC(=S)NC(C)C)=N2)cc1 20135199 QPVSBZPTQVLLME-LBPRGKRZSA-N 320.418 2.325 0 1 DEAF CC(=O)NC[C@H]1CN(c2ccn(-c3cccc(F)c3)c2)C(=O)O1 29323347 KUOHUIZNJJSZQI-HNNXBMFYSA-N 317.320 2.078 0 1 DEAF Clc1cccc2c(NCCCN3CCOCC3)cnnc12 20574550 CVLXDNCMURLKPC-UHFFFAOYSA-N 306.797 2.417 0 1 DEAF COc1cc(C[C@H](CO)c2ccc(O)c(OC)c2)ccc1O 13377998 UALDQSUIGCFUNY-CYBMUJFWSA-N 304.342 2.434 0 1 DEAF biogenic CC(=O)SC[C@H](C)C(=O)N1C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)O 261094900 FDPJYNQIWCWYSE-FTYKPCCVSA-N 313.419 2.004 0 1 DEAF Nc1nc(Cl)c2[nH]c(-c3ccc(Br)o3)nc2n1 587007828 PJPVEYDWWIPUNS-UHFFFAOYSA-N 314.530 2.611 0 1 DEAF COC(=O)c1cccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)n1 587393470 HBTGVSDQQJSOGK-HNNXBMFYSA-N 312.325 2.465 0 1 DEAF O=C1CCc2cc3nc([C@H](O)c4cccc(O)c4)[nH]c3cc2N1 586891015 MEUXQSZAGHBBLQ-MRXNPFEDSA-N 309.325 2.235 0 1 DEAF O=C(O)c1ccnc(-n2nccc2OCc2cccc(O)c2)c1 146799750 SCDSPJVQVVSKER-UHFFFAOYSA-N 311.297 2.250 0 1 DEAF C[C@H](CNC(=O)Nc1cc2[nH]nc(N)c2cn1)c1ccccc1 1772657044 VGYVYWDTWSRYET-SNVBAGLBSA-N 310.361 2.465 0 1 DEAF Oc1ccc([C@H]2C[C@H](O)c3c(cc4c(c3O)OCO4)O2)cc1 2356444035 IACPLVRRLSRKDF-WDEREUQCSA-N 302.282 2.384 0 1 DEAF O=c1c(=O)n(Cc2ccccc2F)ccn1Cc1ccccc1 6840156 UEXCMQADPQLGQT-UHFFFAOYSA-N 310.328 2.246 0 1 DEAF N=C(N)Nc1cccc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)c1 29246699 GXNRMXKXTHPZDX-RMKNXTFCSA-N 324.340 2.342 0 1 DEAF Cc1ccc(C(=O)O)cc1N1C[C@](F)(Br)C1=O 27208296 ZMEYGWYAPROCLD-LLVKDONJSA-N 302.099 2.101 0 1 DEAF O=C1N[C@@H](Cc2ccccc2)C(=O)[C@@H]1SCc1ccco1 35995009 SQCHLYQFUCFPLQ-ZFWWWQNUSA-N 301.367 2.192 0 1 DEAF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC(=O)N2 71333238 SOCAZYJCSMPNPP-VXWCTMBASA-N 321.461 2.229 0 1 DEAF CC(C)C[C@H]1C[C@H]([C@@H](O)CC(=O)Cc2ccccc2)C(=O)N1 40394465 KACACYYTPVUKSL-UAGQMJEPSA-N 303.402 2.100 0 1 DEAF C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1C[C@H](O)C2 238731194 KDTNSGQADCHOAV-LCTGDVFESA-N 322.445 2.045 0 1 DEAF N=c1[nH]c2nc(-c3ccccc3/C=C\C(=O)O)nc-2c(Cl)[nH]1 586881537 XASYYVPIPNPVHA-WAYWQWQTSA-N 315.720 2.135 0 1 DEAF N=c1[nH]c2nc(C3(c4ccc(O)cc4)CC3)nc-2c(Cl)[nH]1 586896734 WOHIOQRVGILERH-UHFFFAOYSA-N 301.737 2.156 0 1 DEAF CCCc1c(O)ccc2c1O[C@@](C)(c1c[nH]c(=O)cn1)CC2=O 587492020 VTBOQAFAKCEOLH-QGZVFWFLSA-N 314.341 2.309 0 1 DEAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2c(N)ccnc2[nH]1 586881629 HQOQXIWCLKHXNZ-UHFFFAOYSA-N 308.341 2.469 0 1 DEAF CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N[C@@H](C)C(=O)N12 205856224 AORFJRDEHPKMGH-KNXALSJPSA-N 323.396 2.447 0 3 DEAF CCc1ccc(CNc2nc3nc4c(c(O)n3n2)CCC4)cc1 8200749 DYTMRZFYKCMFHY-UHFFFAOYSA-N 309.373 2.493 0 1 DEAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc2c(c1)OCO2 2356300091 ASIFYASGCITDEV-YDHLFZDLSA-N 316.401 2.266 0 1 DEAF COc1ccnc2c1CCCC[C@@H]2[S@@](=O)c1nnc(C)o1 26648288 MIDYVHYZQAORHS-QKVFXAPYSA-N 307.375 2.357 0 1 DEAF O=C(O)[C@@H](Oc1ccccc1)[C@H](Oc1ccccc1)C(=O)O 29461885 MMWYBTFUYRZDBG-KBPBESRZSA-N 302.282 2.051 0 1 DEAF C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)C2 2356509280 KDTNSGQADCHOAV-HUGRDQTMSA-N 322.445 2.045 0 1 DEAF CCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(F)cc1 36383147 SYGVGOXDRUDQQI-AWEZNQCLSA-N 301.383 2.156 0 1 DEAF Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(CO)ccc23)[nH]n1 35905869 LHFMCPATRIPRDO-UHFFFAOYSA-N 313.361 2.245 0 1 DEAF O[C@]12CCN3CCC[C@@]45C=CN(c6ccccc61)[C@@]2(OCC4)[C@@H]35 14721615 IXNNCXADLCLBCJ-WJFTUGDTSA-N 310.397 2.193 0 1 DEAF biogenic COc1ccc(-n2cc(-c3ccc4c(c3)CNC4=O)c(N)n2)cc1 45336917 WMSFWSYGCTUSCV-UHFFFAOYSA-N 320.352 2.374 0 1 DEAF Cc1cnc(N2CCN(c3ccccn3)CC2)nc1NCC1CC1 82212864 SUBZCWOPIJPCRR-UHFFFAOYSA-N 324.432 2.329 0 1 DEAF O=c1[nH]c(=S)[nH]c2nc(-c3ccc(C(F)(F)F)cc3)nn12 96282957 CWFWFTSEVWVAFP-UHFFFAOYSA-N 313.264 2.161 0 1 DEAF CC[C@@H](C)NC(=O)c1nc(-c2ccc(C(C)=O)cc2)cnc1N 473097978 DVHWVRRGASMDSR-SNVBAGLBSA-N 312.373 2.457 0 1 DEAF Nc1nc(O)c2nc(-c3cc(Cl)nc4ccccc34)[nH]c2n1 587085099 KBMRWHNIAPTTOD-UHFFFAOYSA-N 312.720 2.509 0 1 DEAF COC(=O)[C@H]1C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1(C)C 587442820 MEFFQXROBHDKKP-FMTVUPSXSA-N 316.353 2.401 0 1 DEAF CC(C)(C)OC(=O)CN1C(=O)C[C@@H]1CC(=O)c1ccccc1 5950369 OIADQEMDTKMPCS-ZDUSSCGKSA-N 303.358 2.202 0 1 DEAF COc1cc(C[C@H]2COc3cc(O)cc(O)c3C2=O)ccc1O 2356342714 CYYQUXXBVFGDHL-JTQLQIEISA-N 316.309 2.246 0 1 DEAF CN(C)CCNC(=O)C1=CC=C[C@H]2Sc3ccccc3N[C@@H]12 27994607 WVKIQNAKRIDMAY-CVEARBPZSA-N 315.442 2.115 0 1 DEAF COc1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C(=O)O)cc1OC 138705568 MNOZCXRIMSCLGL-XEQNPHJVSA-N 319.357 2.389 0 1 DEAF c1ccc(CN[C@@H]2[C@H]3[C@H]4C[C@@H]5[C@@H]3C3(OCCO3)[C@H]3[C@H]5[C@H]4[C@H]32)cc1 195266875 QTKJASAPCAYRLB-PAHCEIPQSA-N 309.409 2.276 0 1 DEAF Nc1ccc2c3c(n(CCCO)c(=O)c2c1)-c1ccccc1[C@H]3O 95554247 ODRBKAAIDQQMAQ-GOSISDBHSA-N 322.364 2.028 0 1 DEAF Oc1nc(S)nc2[nH]c(-c3ccc(Br)o3)nc12 587006341 GYNOAYGWBBULPD-UHFFFAOYSA-N 313.136 2.370 0 1 DEAF NC1CC(Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C1 587255261 KTUKXMJTFRGARD-UHFFFAOYSA-N 305.691 2.257 0 1 DEAF Oc1ccc([C@H]2CCc3nc4nc(O)nc(O)c4cc3C2)cc1 587561028 MDGMAWMHHHYAKJ-JTQLQIEISA-N 309.325 2.414 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(C(=O)O)OC(C)(C)C1)O2 587411448 JGMJOMBXTGXBAM-QGZVFWFLSA-N 317.341 2.449 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCC[C@@H]1C2 13589965 GZSKEXSLDPEFPT-QMTHXVAHSA-N 323.824 2.145 0 1 DEAF in-man COc1cc2c(cc1OC)C(c1ccc(F)cc1)=NNC(=O)C2 29489675 PGQAXKQVVAHPQR-UHFFFAOYSA-N 314.316 2.268 0 1 DEAF Cc1ccc2c(c1)N([C@H](C)C(=O)NCc1ccco1)C(=O)CO2 423188 RASMAJVXHXTRTD-GFCCVEGCSA-N 314.341 2.018 0 1 DEAF CCOC(=O)c1ccc2c(n1)C(=O)c1nccc3ccnc-2c13 27106876 UNPDHZXKRIZCEV-UHFFFAOYSA-N 305.293 2.413 0 1 DEAF CC[C@@H](O)/C(C)=C/C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)[C@@H]1O 27548344 DQSBNMJLDZIARX-NWTFMBHESA-N 323.477 2.246 0 1 DEAF CCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O 28222108 DUIUQVMNEORCSH-MNOVXSKESA-N 301.394 2.325 0 1 DEAF CO[C@@H]1C=C[C@@H]2C=CN3C[C@H](O)c4cc5c(cc4[C@]23C1)OCO5 2356531600 FXRJGVXSWOZORB-IMPJKCEKSA-N 313.353 2.078 0 1 DEAF C[C@H](CCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O 2356696823 UMKVAMCFIAMCAV-AQDIXCGQSA-N 318.410 2.064 0 1 DEAF CCCc1nn(C)c(C(N)=O)c1NC(=O)/C=C/c1ccccc1 299866014 VAXHZCKTCQGTNZ-ZHACJKMWSA-N 312.373 2.123 0 1 DEAF Cc1ccnc2[nH]c(Cc3ccccc3NS(C)(=O)=O)nc12 586948175 FFFNCHAIQGFUJR-UHFFFAOYSA-N 316.386 2.229 0 1 DEAF Nc1ccnc2[nH]c(Cc3cc(F)cc4c3OCOC4)nc12 587170529 BZAMFHAOFAOXEU-UHFFFAOYSA-N 300.293 2.137 0 1 DEAF Cc1nc(C)c(Cc2nc3ccc(-n4cnnn4)cc3[nH]2)s1 587011192 IIAYRAONAYVTQQ-UHFFFAOYSA-N 311.374 2.203 0 1 DEAF NC(=O)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586987640 PMNDYPWHDWVQML-UHFFFAOYSA-N 304.305 2.180 0 1 DEAF COc1cc2nc(CSc3nc(O)cc(O)n3)[nH]c2cc1C 586966573 JEXGESODVOKUED-UHFFFAOYSA-N 318.358 2.373 0 1 DEAF CCNCCOc1c(NC(C)=O)c(OC)c2ccoc2c1OC 1854340 PSWRWELWOWMTPF-UHFFFAOYSA-N 322.361 2.397 0 1 DEAF COc1cccc(Nc2ncc3ncc(=O)n(C4CC4)c3n2)c1 4238492 BYVSBOOTZAZYHJ-UHFFFAOYSA-N 309.329 2.274 0 1 DEAF CC(C)c1ccc(NC(=O)C[C@@H]2NCC(C)(C)OC2=O)cc1 117785246 LWPITVPZDJICJI-AWEZNQCLSA-N 304.390 2.432 0 1 DEAF C[C@H](O)CCC[C@H](O)[C@@H](O)CCCCCCCCC(=O)O 2356520128 ARXHRJOPXJCRMN-KKUMJFAQSA-N 304.427 2.465 0 1 DEAF COc1c(O)cc(O)c2c1OC[C@H](Cc1ccc(O)cc1)C2=O 14811063 ZAZTVPBMNCLNOB-JTQLQIEISA-N 316.309 2.246 0 1 DEAF biogenic CC1(C)Oc2ccncc2[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1O 40791262 JYNLALVXIZQBEF-GJZGRUSLSA-N 316.332 2.224 0 1 DEAF C[C@H]1CCCCN1S(=O)(=O)c1ccccc1N1CCCC1=O 95587665 XGCISRFVESWQHH-ZDUSSCGKSA-N 322.430 2.377 0 1 DEAF Cc1ccc2c(c1)[C@H]1CS(=O)(=O)N(C3CCCC3)CN1C2 96020139 NERFGZITUPYEDM-MRXNPFEDSA-N 306.431 2.397 0 3 DEAF CN(C)S(=O)(=O)c1cccc2nc(-c3cncc(F)c3)[nH]c12 587177144 RTMWVXYKMGAGLB-UHFFFAOYSA-N 320.349 2.014 0 1 DEAF COc1cc2c3c(c1)O[C@](CNC=O)(c1ccccc1)[C@@H](C2)C3=O 587428107 HOVYZZHUKFRXPV-HNAYVOBHSA-N 323.348 2.084 0 1 DEAF COc1cc2c3c(c1)O[C@](C)(c1csc(N)n1)[C@@H](C2)C3=O 587451893 PGQSGMGBUMBEQO-VFZGTOFNSA-N 302.355 2.397 0 1 DEAF CCO[C@@H]1C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H]1OC 587443409 QFTSQXDGXDOMSE-HQQPKKBNSA-N 304.342 2.005 0 1 DEAF Nc1cc(C(=O)O)ccc1Cc1nc2ccc(C(=O)O)cc2[nH]1 587249333 HYOXBVWHZBDFKX-UHFFFAOYSA-N 311.297 2.132 0 1 DEAF CC[C@]1(C(N)=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587751164 WPCHYQYTKUDLMU-UHLUBPPHSA-N 315.186 2.213 0 1 DEAF Cc1cnc2[nH]c(CS(=O)(=O)NC3CCC(C)CC3)nc2c1 586952936 OCAXWAFTSKHAAA-UHFFFAOYSA-N 322.434 2.264 0 1 DEAF COc1cc2c3c(c1)O[C@H]([C@@H](C)Cc1ccnn1C)[C@@H](C2)C3=O 587432147 NVCNWCCDLQYUNW-MWJQBAMBSA-N 312.369 2.424 0 1 DEAF O=c1[nH]nc(Cc2ccnc(Br)c2)c2c1CCCC2 168461275 PWSZYPXZFUGDOA-UHFFFAOYSA-N 320.190 2.397 0 1 DEAF CCOC(=O)C1=C(C(F)(F)F)NC(=O)N[C@@H]1c1cccs1 1857589627 UAKCRQYKUNBTIA-MRVPVSSYSA-N 320.292 2.482 0 1 DEAF O=c1ccc2ccc(OCC3CCN(CCCO)CC3)cc2o1 1857607952 LGTQQJJXLDEFBV-UHFFFAOYSA-N 317.385 2.266 0 1 DEAF O=C(NCCC1CCCCC1)[C@H]1Cc2ccc(O)cc2CN1 1857744760 RTFXDYVXCXNAFV-QGZVFWFLSA-N 302.418 2.493 0 1 DEAF CCOC(=O)C1=C(C)N[C@@H](SCC)N[C@H]1c1cccc(O)c1 28827178 QLFQURJYORJXHL-GOEBONIOSA-N 322.430 2.500 0 1 DEAF CC(C)Cc1noc(-c2ccc(NC[C@@H]3COCCO3)nc2)n1 20920369 XOHWGXPETJXPBK-CYBMUJFWSA-N 318.377 2.157 0 1 DEAF CC(=O)S[C@@H](C)C(=O)N1[C@@H](C(=O)O)C(C)(C)SC1(C)C 27891313 XYRCIJOHOZMEBP-CBAPKCEASA-N 319.448 2.198 0 1 DEAF CN(C)C(=S)Sc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-] 34082517 FPDJNRIFSAIVCO-UHFFFAOYSA-N 312.332 2.313 0 1 DEAF COc1ccc(/C=C2\N=C3SCCCN3C2=O)c(OC)c1 36407857 VJGBJSCFWTWOIR-WQLSENKSSA-N 304.371 2.380 0 1 DEAF NC(=O)C1CCN(c2nc(-c3ccccc3N)cs2)CC1 36380800 AEZVXIJUEQMWAL-UHFFFAOYSA-N 302.403 2.094 0 3 DEAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 194969684 IEBITTOKLTXHMN-VSZVQDECSA-N 313.397 2.179 0 1 DEAF CC(C)N1CCO[C@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2C1 299842647 IDGNPVIJIHWEGP-ZBFHGGJFSA-N 322.474 2.248 0 1 DEAF COC(=O)c1ccc2nc(-c3cnc(N(C)C)nc3C)[nH]c2c1 587195154 RQAZXXSHRINCIF-UHFFFAOYSA-N 311.345 2.181 0 1 DEAF CCOC(=O)C1CC2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587444280 YWNPYBVNTHTNJZ-JKIHBJTHSA-N 302.326 2.155 0 1 DEAF C[C@]1(c2nc3c(N)ccnc3[nH]2)C=C(c2ccccc2F)NO1 587159165 ZXJQNQTXFZXDBH-MRXNPFEDSA-N 311.320 2.470 0 1 DEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCNC2 587595120 MYYLSFDXFTXOGT-MAUKXSAKSA-N 311.337 2.476 0 1 DEAF COCCC[C@]1(COC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441568 LFCXDMNLNZLJRL-CXAGYDPISA-N 306.358 2.254 0 1 DEAF O=C(O)CSc1ncccc1-c1nc2nc(Cl)c[nH]c-2n1 586967213 QPMJDNSGRFYMQY-UHFFFAOYSA-N 321.749 2.197 0 1 DEAF CC(C)n1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cn1 962892560 GGWHGZUIVNXSPG-ZFWWWQNUSA-N 303.337 2.291 0 1 DEAF CCCn1c(=O)c2[nH]c(/C=C/c3ccccc3)nc2n(C)c1=O 13821389 WRDKPUYKOZMDLW-MDZDMXLPSA-N 310.357 2.004 0 1 DEAF CCOC(=O)[C@@H]1C(=N)Oc2c(O)cccc2[C@@H]1c1cccnc1 169730706 WXKLOPABZNHWEV-KBPBESRZSA-N 312.325 2.468 0 1 DEAF C[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]12 100626491 IJJKBPBTDMSNKT-YFCNSXCBSA-N 307.708 2.312 0 1 DEAF O=C(O)[C@H]1SCCN1C(=O)c1cccc(C(F)(F)F)c1 103322507 NBSWLFAFZWYHJI-SNVBAGLBSA-N 305.277 2.305 0 1 DEAF CC(C)N1CC[C@H](CC(=O)O)[C@@H](Cc2nc3cnccc3[nH]2)C1 2356302695 PKVLPVVVGDSYOO-OLZOCXBDSA-N 316.405 2.322 0 1 DEAF Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 28360379 IHXGBCCXWBTPRR-DOTOQJQBSA-N 316.309 2.098 0 1 DEAF CCN1CC[C@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1 28231227 GMTJIBBPWHBBFL-JTQLQIEISA-N 311.813 2.214 0 1 DEAF C[C@H](N)CN1CCc2cc(F)c(I)cc21 26402694 KZFPTLZBQZDFHT-ZETCQYMHSA-N 320.149 2.140 0 1 DEAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1 26651311 CXRZQTPRIWKZAG-IBGZPJMESA-N 324.424 2.464 0 1 DEAF Cc1cc(O)c2c(c1Cl)O[C@@H]1C=C(O)C=C(C(=O)O)[C@H]1C2=O 2356846445 ONZFAILUHORVSN-NXEZZACHSA-N 322.700 2.380 0 1 DEAF CCOC(=O)c1cnc(-c2cc(OC)ccc2OCC)[nH]c1=O 39243764 SZAPQCRZWBQNCT-UHFFFAOYSA-N 318.329 2.021 0 1 DEAF COc1ccccc1C(=O)N[C@@H]1CCCCN(C(C)C)C1=O 199719472 RDXKRIBHACWKBL-CQSZACIVSA-N 304.390 2.215 0 3 DEAF NC(=O)N1CCCc2cc(-c3cncc(-c4ccn[nH]4)c3)cnc21 221397365 PLLJMAZFFSMLJG-UHFFFAOYSA-N 320.356 2.365 0 1 DEAF CCNCc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F 473235175 PIZKNBFXVMTBBX-UHFFFAOYSA-N 310.300 2.107 0 1 DEAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2c(O)nc(O)nc2[nH]1 587929208 HHKCJUVHCXCUGK-ABKXIKBNSA-N 312.329 2.218 0 1 DEAF Oc1nncc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c12 587164995 HUDWYCCKGHSMHI-UHFFFAOYSA-N 310.292 2.109 0 1 DEAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(CCO)cc2[nH]1 587094740 UTEYCZNLOBUHMR-MRVPVSSYSA-N 315.295 2.227 0 1 DEAF Cc1c(Br)ccc2nc(C[C@@H](O)CC(=O)O)[nH]c12 586888509 IDELFPMZPBBHHV-SSDOTTSWSA-N 313.151 2.012 0 1 DEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(F)c(Br)c2[nH]1 587235359 NYZDHDSZGRIRPM-NTSWFWBYSA-N 312.142 2.314 0 1 DEAF C/C=C(\C)[C@@H](O)[C@@H](C)/C=C\[C@H](O)[C@@H](C)c1cc(O)cc(=O)o1 13307637 FDSYJSBLPXPUKP-YNLQPNKPSA-N 308.374 2.329 0 1 DEAF in-man CC(=O)N1CCc2c(sc(NC(=O)C(C)C)c2[C@@H](C)O)C1 13442803 KGMHMVVUSOLRLO-SECBINFHSA-N 310.419 2.301 0 1 DEAF O=S(=O)(c1ccsc1)N1CCC[C@H](c2ccncn2)C1 14958855 IETACENDRSMHMB-NSHDSACASA-N 309.416 2.106 0 1 DEAF O=C1[C@@H]2[C@H]3C=C[C@H](CC3)[C@H]2S(=O)(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]12 169294182 ZBFAHGPVNZFJMD-YAXQUZNVSA-N 304.411 2.146 0 1 DEAF O=C(O)c1ccc2[nH]c(CCNC(=O)c3cccs3)nc2c1 169349753 WKDCOKVCLMYCHZ-UHFFFAOYSA-N 315.354 2.295 0 1 DEAF C[C@@H](c1ccccc1)[C@@H]1C(=O)O[C@@](C)(C(=O)NC(C)(C)C)C1=O 169718166 QMJOQEYXEKTISD-RRUGBERISA-N 317.385 2.206 0 1 DEAF COc1nc(C)sc1C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 103247139 RMXGPFJITJCYDV-XDTLTXQJSA-N 322.430 2.130 0 1 DEAF COc1ccc2cc([C@@H](CCN(C)C)n3ncnn3)ccc2c1 64380866 SLSGGVPSCGVWNP-QGZVFWFLSA-N 311.389 2.376 0 1 DEAF CCNC(=O)[C@]1(C)CCCN(C(=O)CCc2cccs2)C1 61927445 GCMQAZTZPUKKSD-MRXNPFEDSA-N 308.447 2.446 0 3 DEAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(C)cc1 2356300579 QMRXBISRTQUWQM-PMPSAXMXSA-N 322.474 2.394 0 1 DEAF O=C(c1cccnc1)N1CC(=O)N2CCCc3ccccc3[C@H]2C1 26170730 DTHWUBCMZBNWJL-QGZVFWFLSA-N 321.380 2.054 0 1 DEAF COc1ccc(OCc2nn3c(=O)cc(C)nc3s2)cc1 66258392 OOEDMOKWFYRVSN-UHFFFAOYSA-N 303.343 2.047 0 1 DEAF Cc1ccc2c(c1[C@@H]1C[C@H](O)C(=O)O1)[C@@](C)(CO)CC2(C)C 13378898 OQVJMFXCPCQPLG-ZJNRKIDTSA-N 304.386 2.275 0 1 DEAF biogenic COc1c2c(c(OC)c3ccccc13)[C@H](O)[C@H](C(C)(C)O)O2 13374878 ZIFQTGAHILVMCO-BLLLJJGKSA-N 304.342 2.422 0 1 DEAF biogenic NCCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1 40848071 KCXFEPOPVGRWEO-VOTSOKGWSA-N 312.373 2.392 0 1 DEAF COC(=O)c1ccc2c(c1)nc(SCCn1ccnc1)n2C 96924268 VEGRUVBOBALDPB-UHFFFAOYSA-N 316.386 2.349 0 1 DEAF C[C@@H](O)CC[C@H](O)C[C@@H](O)CCCCCCCCC(=O)O 231929890 SVZYWAXPIAVKCO-ILXRZTDVSA-N 304.427 2.465 0 1 DEAF CCOn1c(Sc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O 98084584 FEIRMQKAKWAAFJ-UHFFFAOYSA-N 320.414 2.316 0 1 DEAF N=c1[nH]c2nc(C[C@@H](N)c3ccccc3Cl)nc-2c(Cl)[nH]1 587058498 WGNTVSPXMHGNGQ-MRVPVSSYSA-N 323.187 2.266 0 1 DEAF Brc1cnc2c(-c3nc4cnncc4[nH]3)cccn12 587008371 VASFLELPZGCQKK-UHFFFAOYSA-N 315.134 2.430 0 1 DEAF Cc1cccc(NC(=O)Cc2ccc3c(O)nc(O)nc3n2)c1C 587556766 ZVUHMLCYKBMPAF-UHFFFAOYSA-N 324.340 2.234 0 1 DEAF CC(=O)OC[C@@]1(CO)C/C(=C/C=C(C(C)C)C(C)C)C(=O)O1 13805625 OFYCUSOHEDNJOT-ZRBJYGNNSA-N 310.390 2.392 0 1 DEAF CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](C[S@@](=O)CCO)C1 169359770 ARKBQPITPAFYCT-AFBRZQFHSA-N 315.866 2.116 0 1 DEAF O=C1c2cc3c(cc2N[C@@H](c2ccccc2F)[C@@H]1O)OCO3 1861910 VRYVHYNUXXKSBQ-HOCLYGCPSA-N 301.273 2.265 0 1 DEAF COc1cccc(C(N)=O)c1OC(=O)Cc1ccccc1F 6560641 UKRPWLQFGNRRNZ-UHFFFAOYSA-N 303.289 2.081 0 3 DEAF C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@]5(O)C[C@]43CO5)[C@H]1CC(=O)C2 2356507055 ONICYSBMOZSVKS-HDPXPVFHSA-N 320.429 2.268 0 1 DEAF CC(C)(C)c1ccc(C(=O)NC(=S)N2CCNC2=S)cc1 34041806 HQFXRXNHDUZYTJ-UHFFFAOYSA-N 321.471 2.189 0 1 DEAF COc1cc(O)c([C@H]2COc3cc(O)ccc3C2=O)cc1OC 14758867 ZYXYMRVGBSMJHI-GFCCVEGCSA-N 316.309 2.474 0 1 DEAF biogenic CC(=O)OCC1=CC(C)=C[C@@]2(C)C[C@]3(C[C@H]12)C(=O)O[C@H]1O[C@H]13 40950272 CASYRJOEEQJNGF-VJDWVQAOSA-N 304.342 2.120 0 1 DEAF COC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2F)CO1 146786658 UTWDCJAHDBOHPF-RWSFTLGLSA-N 310.394 2.134 0 1 DEAF COc1cccc(CCCCCc2cccc(OC)[n+]2C)[n+]1C 96938821 GTFWBEHRMVTXPK-UHFFFAOYSA-N 316.445 2.308 0 1 DEAF O=C1[C@@H]2CCC[C@@H](O)[C@H]2N=C2c3[nH]c4ccccc4c3C=CN12 238772478 IHKOKXIVONUPSU-YUELXQCFSA-N 307.353 2.271 0 1 DEAF Cc1c(F)cc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1F 587135224 VQSWSFOYZJXIJS-UHFFFAOYSA-N 323.324 2.464 0 1 DEAF COc1ccc2nc(-c3cnc(-c4cnn(C)c4)s3)[nH]c2n1 587022032 SSWUYHQGQWJPAI-UHFFFAOYSA-N 312.358 2.491 0 1 DEAF Cn1nncc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579848 ABNKJFCOHOTZAL-WMLDXEAASA-N 323.308 2.224 0 1 DEAF CN(C)c1ccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CO4)nc1 587194484 GTXTTWZOHHOOMM-UHFFFAOYSA-N 309.329 2.022 0 1 DEAF NCCOCCOCCc1nc2cccc(C(F)(F)F)c2[nH]1 587246862 XLJCPJVQCZOLPT-UHFFFAOYSA-N 317.311 2.116 0 1 DEAF COc1cc(-c2c(C(=O)O)c3ccccn3c2CN)ccc1O 1772646023 HIJBRFHQKXLPCA-UHFFFAOYSA-N 312.325 2.477 0 1 DEAF COc1ccc(-c2[nH]ncc2CN(C)[C@H]2CCOC2)c(OC)c1 12302395 SVIBYYUAFQGMPG-ZDUSSCGKSA-N 317.389 2.315 0 3 DEAF COc1cc(NC(=S)NCCCn2ccnc2)cc(OC)c1 13679610 DSGYCCLPERQUIB-UHFFFAOYSA-N 320.418 2.277 0 1 DEAF CCOC(=O)c1nc(NCc2ccccn2)c2c(C)noc2n1 15784200 CJFATZHUWQEGDW-UHFFFAOYSA-N 313.317 2.110 0 1 DEAF COc1cccc(/C=C2\N=C3SCCCN3C2=O)c1OC 169329787 BEJABIGGCSYDJF-LUAWRHEFSA-N 304.371 2.380 0 1 DEAF C/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H](O)[C@@H](C)c1cc(O)cc(=O)o1 209288988 FDSYJSBLPXPUKP-VDWZXDGQSA-N 308.374 2.329 0 1 DEAF CC1=C(C(=O)O[C@H](C)C(F)(F)F)[C@@H](c2ccco2)NC(=O)N1 1857553181 OWZMMDJVUCZIRN-GMSGAONNSA-N 318.251 2.402 0 1 DEAF Cc1ccccc1CS(=O)(=O)CCC(=O)NCc1ccco1 220092 YMIGPCAIPQKTAL-UHFFFAOYSA-N 321.398 2.209 0 1 DEAF CSCCc1nc2nc(N3CCC[C@@H]3C)ccc2[nH]c1=O 2498000 MHULEGGKXUKBQI-JTQLQIEISA-N 304.419 2.212 0 1 DEAF Cc1ccnc(NC(=O)COc2cc(=O)n(C)c3ccccc23)c1 4925250 JCLGGMWUCBQZRM-UHFFFAOYSA-N 323.352 2.259 0 3 DEAF CN1C(=O)N[C@H](Cc2c[nH]c3cc(Br)ccc23)C1=O 2356795595 MHDMIMLUOVNJBD-LLVKDONJSA-N 322.162 2.023 0 1 DEAF Cc1csc(CN2CC[C@H]3C[C@H](c4n[nH]c(C)n4)O[C@@H]3C2)n1 96046225 XGMWFEAAYUVYKT-YNEHKIRRSA-N 319.434 2.230 0 1 DEAF Cc1ccc(Oc2nn3c(C(N)=O)nnc3c3ccccc23)cc1 653709740 XPHUPWLDCKTPGU-UHFFFAOYSA-N 319.324 2.477 0 1 DEAF Nc1ncc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c(O)n1 587253229 FEIMIMOKLQIZQE-UHFFFAOYSA-N 313.214 2.466 0 1 DEAF COC(=O)c1cc(Cl)c2[nH]c(Cc3ccc(N)nc3)nc2c1 587253107 ARUCYXYQQZXOSC-UHFFFAOYSA-N 316.748 2.571 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2cc(O)ccc21 587398545 FDQZFWIZUYPJQY-KRWDZBQOSA-N 310.309 2.096 0 1 DEAF NS(=O)(=O)c1ccc2nc(-c3ccc(F)c(F)c3)[nH]c2c1 587144811 BFENPVBKYJMKCW-UHFFFAOYSA-N 309.297 2.156 0 1 DEAF O=C1CCCN1c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587558463 SDBFTBBXQMFMDK-UHFFFAOYSA-N 322.324 2.230 0 1 DEAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(COCc3ccccc31)NCC2 962932484 QFQQDHSPXYJHSW-FQEVSTJZSA-N 322.408 2.308 0 1 DEAF CCCc1cc(O)n2nc(NCc3ccccc3OC)nc2n1 16977779 RVDGITLFQQCARD-UHFFFAOYSA-N 313.361 2.403 0 1 DEAF CCN(C)C(=O)Oc1cccc2c1CCN2CCCN(C)C 169327215 ZHULUJCBINFPHM-UHFFFAOYSA-N 305.422 2.451 0 1 DEAF CC1(C)Oc2cc(CC(=O)O)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21 1857616667 FBRJOSKSCYKYLF-QJPTWQEYSA-N 306.358 2.435 0 1 DEAF COc1cc2c(cc1O)C[C@@H](C)n1cc(C(=O)O)c(=O)cc1-2 1857653965 QREBAOPVXNNHIA-MRVPVSSYSA-N 301.298 2.045 0 1 DEAF Cc1cccc2c1nc1n2[C@H](CNC(=O)c2ccncc2)COC1 2356328234 QNNOHKJVFMTUSC-CQSZACIVSA-N 322.368 2.241 0 1 DEAF CCOC[C@@H]1O[C@](COCC)(OCC)[C@@H](OCC)[C@H]1OCC 2356405954 JDARBQMSFNJFQC-VGWMRTNUSA-N 320.426 2.001 0 1 DEAF CCc1cccc(CC)c1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 4597644 QMLQHGXYAKEYNT-STQMWFEESA-N 324.471 2.492 0 1 DEAF COc1ccc(-c2cn([C@@H]3CCNC3)c3ncnc(N)c23)cc1 27990930 WDYVDTYEQJWMHJ-GFCCVEGCSA-N 309.373 2.224 0 1 DEAF COc1cc(O)c2c(c1)C(=O)O[C@H]2c1c(O)cc(C)cc1O 2356801946 RVLHRFJFFPBMEO-OAHLLOKOSA-N 302.282 2.380 0 1 DEAF CCCc1sc(N)nc1-c1ccc(P(=O)(O)O)s1 66102097 RPKTZPHRMLUFTG-UHFFFAOYSA-N 304.333 2.209 0 1 DEAF CCCNC(=O)[C@@]1(C)CCCN(C(=O)c2c(C)noc2C)C1 61930358 JBGQUYGJSWHMAA-INIZCTEOSA-N 307.394 2.060 0 3 DEAF COCCc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 48640535 BUTFMNYRGJOIIX-UHFFFAOYSA-N 312.416 2.371 0 1 DEAF CCOCn1c(Sc2cccc(Cl)c2)cc(=O)[nH]c1=O 84714199 NENLSUXQTJJLJN-UHFFFAOYSA-N 312.778 2.335 0 1 DEAF CCOC(=O)c1c(-c2ccc(C)cc2)[n+]([O-])c2ccccc2[n+]1[O-] 40860968 GHHGCADQNWWOAT-UHFFFAOYSA-N 324.336 2.259 0 1 DEAF O=C(O)Cc1cc(O)cc2oc(-c3ccc(O)cc3)cc(=O)c12 142257195 HJARIJMNOKTLGY-UHFFFAOYSA-N 312.277 2.498 0 1 DEAF O=c1cc(O)n(CCCc2ccccc2)c(=O)n1C1CCCC1 96270110 FMGXQRKBCXKUCI-UHFFFAOYSA-N 314.385 2.464 0 1 DEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CN1CC[C@H]2C1 587587051 FEOMYTCPOOAYSA-XGINMYPSSA-N 323.348 2.428 0 1 DEAF CC(=O)NC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587755333 NIYMHDTYOYNWRE-UHLUBPPHSA-N 315.186 2.300 0 1 DEAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cnncc2[nH]1 587040197 LMVAXZSPNDVJRB-JTQLQIEISA-N 307.379 2.335 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cnc4n1C=CCC4=O)[C@@H](C2)C3=O 587436739 SJILLBHUSWOQRH-APPDUMDISA-N 322.320 2.438 0 1 DEAF Cn1cccc1[C@]1(C)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963233710 PYRJJORQFQMMEZ-QFBILLFUSA-N 321.380 2.436 0 1 DEAF COC(=O)c1cc([C@]2(C)NCCc3cccc(Cl)c32)c(N)[nH]1 963391106 QCSUPBLCICOKPF-INIZCTEOSA-N 319.792 2.446 0 1 DEAF COCc1[nH]n2c3cccc(=O)c-3nnc2c1-c1ccccc1 136395640 DANJUHXMECZROW-UHFFFAOYSA-N 306.325 2.336 0 1 DEAF CCn1c(C)c(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21 5847916 TYEJQNPHLZQVJS-UHFFFAOYSA-N 307.353 2.491 0 1 DEAF Cn1c(=O)c2c(cc(-c3cccc4ccccc34)n2C)n(C)c1=O 12405601 OYNAOIYNDULPHF-UHFFFAOYSA-N 319.364 2.396 0 1 DEAF COC(=O)Cc1ccc(-n2cc(C3(O)CCCCC3)nn2)cc1 169339774 UQALCMKQMGHQDQ-UHFFFAOYSA-N 315.373 2.135 0 1 DEAF CC(C)[C@H]1CC[C@H](n2c(O)nc3ncc(N)cc3c2=O)CC1 1857544123 USAUNTAYDSBZJA-UMSPYCQHSA-N 302.378 2.467 0 1 DEAF Cc1ccc2c(c1)nc1n2[C@H](CNC(=O)c2cccnc2)COC1 2356342367 RIZXTEZJUYURPA-CQSZACIVSA-N 322.368 2.241 0 1 DEAF O=C(O)COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1 6096126 JYDIAJDHQDOTLF-UHFFFAOYSA-N 316.309 2.377 0 1 DEAF COc1cc2c(cc1O)CC[C@@H](C(=O)NCc1ccccc1)O2 28476085 YRINCKMSAYHVJP-HNNXBMFYSA-N 313.353 2.411 0 1 DEAF Cc1c(OCc2ccccc2)c(=O)ccn1[C@H]1CC[C@@H](CO)O1 28564308 HVOGFZYOQKPAMT-DOTOQJQBSA-N 315.369 2.406 0 1 DEAF COC(=O)c1cc2c(CCCNC(C)=O)c(OC)ccc2[nH]1 26165241 NHFQFVQESSUCCX-UHFFFAOYSA-N 304.346 2.032 0 1 DEAF CCC[C@H](C)Oc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)O1 27214824 ALLVIYXPTATQST-SRVKXCTJSA-N 306.366 2.064 0 1 DEAF COc1c(C(=O)N[C@@H]2CCN3CCC[C@@H]2C3)ccc(N)c1Cl 33858314 YFUAYKVMQVBSNG-ZWNOBZJWSA-N 323.824 2.145 0 1 DEAF investigational CO[C@H]1C=CC2=CC(=O)N3C=Cc4cc5c(cc4[C@@]23C1)OCO5 13411659 NZMLLYZLUYBOGO-SCLBCKFNSA-N 309.321 2.338 0 1 DEAF biogenic CC(=O)Nc1sc2c(c1Cc1n[nH]c(=S)n1N)CCCC2 72174703 RTECFPIGBVOCPH-UHFFFAOYSA-N 323.447 2.144 0 1 DEAF CN(C)Cc1ccc(CN(C)C)c(I)c1 196627489 QZMCMXUKHQBTSA-UHFFFAOYSA-N 318.202 2.414 0 1 DEAF NC(=O)c1cccc2nc([C@@H](O)c3ccccc3Cl)[nH]c12 587059438 QBTZMWLXURWGQG-ZDUSSCGKSA-N 301.733 2.397 0 1 DEAF COc1ccccc1CC(=O)c1nc2nc(Cl)ncc2[nH]1 587928914 DOZHUEIZLKQRGP-UHFFFAOYSA-N 302.721 2.440 0 1 DEAF CC(C)n1nc(NC(=O)c2cccs2)c2c(N)ncnc21 1772636855 GAEROVDUVAKHMK-UHFFFAOYSA-N 302.363 2.303 0 1 DEAF CCN1C(=S)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C 15935303 TYWRDBJWOFIPEM-VHDGCEQUSA-N 320.458 2.376 0 3 DEAF C[C@]1(C(=O)NC2CCCCC2)CCC(=O)N1Cc1cccnc1 427022 BDELWGRSEYJHEJ-GOSISDBHSA-N 315.417 2.412 0 3 DEAF aggregator CC(=O)O[C@H]1C(C(C)(C)O)=Cc2c(C)ccc3c2[C@@H]1OC3=O 2356341681 UOQXRQPEMLHVSY-GJZGRUSLSA-N 302.326 2.306 0 1 DEAF COc1ccc(CNC(=O)[C@@H]2CC(C)=CC[C@H]2C(=O)O)cc1 6732380 OQLOBTWJWMWXTH-HUUCEWRRSA-N 303.358 2.369 0 3 DEAF Cc1cccc2[nH]c(=O)n(C(=O)OC3C[C@H]4CC[C@H](C3)N4C)c12 100649504 UIVVGGKFSAUWEK-VXGBXAGGSA-N 315.373 2.248 0 1 DEAF COc1cc(OC)nc(Sc2cccc(OC)c2C(=O)O)n1 103190235 WPESGLYPWJOKPM-UHFFFAOYSA-N 322.342 2.352 0 1 DEAF Cc1ccc2c(c1)nc1n2[C@H](CNC2CCOCC2)COC1 2356471453 XFHZCOKVJKLGPB-CQSZACIVSA-N 301.390 2.185 0 1 DEAF COc1ccc(C2=C(N(C)c3ccccc3)C(=O)NC2=O)cc1 27721813 LVYTUNOTZRMGBA-UHFFFAOYSA-N 308.337 2.199 0 1 DEAF CCOC(=O)c1nn(C(=O)c2cccc(N)c2)c2ccccc12 72177746 OUUNIHBXOBBSQY-UHFFFAOYSA-N 309.325 2.484 0 1 DEAF c1ccc(C2(c3ccccc3)COC[C@H](C3=NCCN3)O2)cc1 73313931 VMIZIRROPNWIIU-QGZVFWFLSA-N 308.381 2.347 0 1 DEAF CCOC(=O)COc1cc(C)c2ccc(OC(C)=O)cc2n1 49802932 BLPPWUIIJCARLA-UHFFFAOYSA-N 303.314 2.410 0 1 DEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)O)co1 82072820 HMHAVBXLYIHQMT-CYBMUJFWSA-N 300.314 2.339 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2 253680057 ANWXKCAWLVVCJP-LPTSXCQYSA-N 313.419 2.004 0 1 DEAF CC[C@@]1([C@H](F)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421334 JUMZHNFPWBXXAT-QSGSBWRWSA-N 308.305 2.103 0 1 DEAF O=C(O)Cc1ccc(Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1 587959847 QVPFXHDFFPIXOF-UHFFFAOYSA-N 322.324 2.363 0 1 DEAF O=C1CCCN1c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587558021 ODNWPRNDHBAMIX-UHFFFAOYSA-N 322.324 2.230 0 1 DEAF COC(=O)c1ccnc2[nH]c(/C=C/C(=O)Nc3ccccc3)nc12 587245339 WBXUEOYUXJCOBN-BQYQJAHWSA-N 322.324 2.396 0 1 DEAF N=c1[nH]c2nc(/C=C\C(=O)Nc3ccccc3)nc-2c(Cl)[nH]1 587243400 DBHMJLPYNAPEDI-SREVYHEPSA-N 314.736 2.022 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cncc(C)c2[nH]1 587231777 QJEUQRABDVQPDX-STQMWFEESA-N 316.405 2.303 0 1 DEAF Oc1c([C@H](c2cnccn2)N2CCOCC2)ccc2cccnc12 144856342 QQQYRFKIAWLFSX-QGZVFWFLSA-N 322.368 2.152 0 1 DEAF C[C@H](CN)C(=O)NCCCCc1ccc(CCCCN)s1 28652643 NILCGOAKNCPCHT-CYBMUJFWSA-N 311.495 2.063 0 1 DEAF CCOC(=O)[C@H](C)NC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12 26508329 FVNYBUBYCVDKII-QMMMGPOBSA-N 322.748 2.072 0 1 DEAF CC=C1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@H]1CCO 2356572925 SOADQSVWKXRWGG-DKSSEZFCSA-N 312.413 2.299 0 1 DEAF C[C@H]1NC(=O)c2ccccc2-n2c1nc1ccc(F)cc1c2=O 61931324 CCKAAQSNCWGRAP-SECBINFHSA-N 309.300 2.329 0 3 DEAF COc1cc(C(=N)N)ccc1-c1cc2ccc(C(=N)N)cc2[nH]1 136507823 JXGRFUGWGBDYAQ-UHFFFAOYSA-N 307.357 2.412 0 1 DEAF Clc1ccc(CN2CCO[C@H](COc3ncccn3)C2)cc1 653728696 NQOOGGGFWTVQHQ-HNNXBMFYSA-N 319.792 2.410 0 1 DEAF CCS(=O)(=O)c1cccc(Cc2nc3cccnc3[nH]2)c1 586921377 HEWCEWIXDSUYOB-UHFFFAOYSA-N 301.371 2.342 0 1 DEAF COC(=O)c1[nH]c2cccc(F)c2c1C(=O)c1cn(C)nc1C 587636094 QIDAEHBTZAWNBP-UHFFFAOYSA-N 315.304 2.367 0 1 DEAF NC(=O)c1cccc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c12 587166742 HXIFEZSMJGCYJL-HJWRWDBZSA-N 324.315 2.453 0 1 DEAF O=C1OCCC1=COCCCCCCOC=C1CCOC1=O 1857623476 NRQWKXBEBCJMGJ-UHFFFAOYSA-N 310.346 2.242 0 1 DEAF O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc3c(c2)OCO3)C1 19882172 VZFXWAWGHQSKOJ-LSDHHAIUSA-N 324.380 2.196 0 1 DEAF CC[C@](C)(CO)NC(=O)c1cnc(C2CC2)c(OCC2CC2)n1 207345238 IVRTZDOMRFSJNK-QGZVFWFLSA-N 319.405 2.034 0 1 DEAF CS(=O)(=O)Nc1cc(-c2ccc(O)cc2)cc2n[nH]cc12 1857584210 IORSPJDJAZSUDL-UHFFFAOYSA-N 303.343 2.307 0 1 DEAF Cc1ccc(NC(=O)NS(=O)(=O)[C@@H]2CCCCC2=O)c(C)c1 103215797 YMNHXFMQKVLTPX-CQSZACIVSA-N 324.402 2.266 0 1 DEAF CN1C(=O)c2ccc(OC(=O)CCc3ccccc3)cc2C1=O 53243424 CQAQJASCORSDFU-UHFFFAOYSA-N 309.321 2.451 0 1 DEAF COc1ccccc1C(=O)NC(=O)OC1C[C@@H]2CC[C@@H](C1)N2C 101463175 ZGVSCPHVLWZKRL-RYUDHWBXSA-N 318.373 2.187 0 1 DEAF OC1CCN(CC2CCN(CCOc3ccccc3)CC2)CC1 72181788 VCWRPWIDUAUXNI-UHFFFAOYSA-N 318.461 2.234 0 1 DEAF CC(=O)NCc1cc(C(=O)Nc2nc3c(s2)CCC3)c(C)o1 72177449 MNXUVMRZUSDIGK-UHFFFAOYSA-N 319.386 2.422 0 1 DEAF Cc1nccn1C1(C(=O)O)CCN(Cc2ccsc2)CC1 72419313 SAEUGNNNTWZXKS-UHFFFAOYSA-N 305.403 2.329 0 1 DEAF Cc1ccccc1CN1C(=O)CSC[C@@]1(C)C(=O)NC(C)C 199231234 HETIHXXEFQFYFX-KRWDZBQOSA-N 320.458 2.354 0 3 DEAF CCOC(=O)c1c(O)c2ncc(Cc3ccccc3)cc2[nH]c1=O 45506618 XICPQXZXVNBVGU-UHFFFAOYSA-N 324.336 2.396 0 1 DEAF CC(C)N1C(=O)N(C(C)C)[C@@]2(OC(=O)c3ccccc32)C1=O 40763055 PTHBECDTVZPEHG-INIZCTEOSA-N 302.330 2.091 0 1 DEAF OC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1 96270794 UGFAJWBMCYHJFG-CYBMUJFWSA-N 300.362 2.444 0 1 DEAF O=C(Nc1ccccc1Cl)c1nc2c(O)nc(S)nc2[nH]1 587060176 DIGDZSJKWDNYBV-UHFFFAOYSA-N 321.749 2.253 0 1 DEAF CCOCCOCc1nc2cncc(Br)c2[nH]1 587778462 KVFBXMKQMKSOPA-UHFFFAOYSA-N 300.156 2.274 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1ccnn1CCF)[C@@H](C2)C3=O 587424743 UCTVHSHEFSUDPB-MEDUHNTESA-N 302.305 2.350 0 1 DEAF NS(=O)(=O)c1cccc2[nH]c(-c3ccc(CN=O)cc3)nc12 587190545 PKARDIZOOZJXPX-UHFFFAOYSA-N 316.342 2.144 0 1 DEAF Oc1nc(O)c2ccc(-c3ccc(Br)cn3)nc2n1 587366476 NUDSEKKKWRFLGU-UHFFFAOYSA-N 319.118 2.261 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1[C@@H]1CCS(=O)(=O)C1 587873304 YJULYCWYHDYYBO-CYBMUJFWSA-N 324.377 2.448 0 1 DEAF CCNC(=O)N1CCN([C@H]2CCc3ccc(OC)cc32)CC1 13488641 SIGOPOHNYSSSMV-INIZCTEOSA-N 303.406 2.030 0 1 DEAF CCN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C 13816532 URLKSPDBISDRCM-SNPRPXQTSA-N 304.390 2.211 0 3 DEAF Cc1cc(O)cc2oc(=O)c(C(=O)CCN3CCCC3)cc12 1857592509 VLFQCHXAFFUKOT-UHFFFAOYSA-N 301.342 2.476 0 1 DEAF CC(C)[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100388883 PYNCUPPCSLHYMX-CQSZACIVSA-N 303.362 2.095 0 1 DEAF endogenous,in-vitro Cc1cccc(CN2CCc3nc(N4CCOCC4)ncc3C2)c1 21639951 LHSXPENTZIZUAM-UHFFFAOYSA-N 324.428 2.180 0 1 DEAF COc1ccc(C[C@]2(O)COc3cc(OC)ccc3[C@H]2O)cc1 14444044 QDPLHGPYMRPACW-MSOLQXFVSA-N 316.353 2.103 0 1 DEAF biogenic COC(=O)c1c(O)[nH]c2cc(Cc3ccccc3)cnc2c1=O 42891543 JNHPMLMZPGXEBT-UHFFFAOYSA-N 310.309 2.006 0 1 DEAF CN1Cc2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O 95574451 MUQCGKPYCUDNMX-UHFFFAOYSA-N 317.370 2.465 0 1 DEAF in-vitro N[C@@]1(c2nc3cnc(Cl)[nH]c-3n2)C[C@@H]1c1ccccc1F 587158909 YZCWSCUJTIRYLH-CLAHSXSESA-N 303.728 2.439 0 1 DEAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2cnc(Cl)cc2O)N1 962897936 LXSSDEQQMMRSOH-HZMBPMFUSA-N 322.723 2.268 0 1 DEAF CCc1c(-c2ccc3c(ccn3C)c2)[nH]c(=O)c(C(=O)O)c1O 142839627 FSGXGTJPMLSLMV-UHFFFAOYSA-N 312.325 2.500 0 1 DEAF COc1cc([C@H]2[C@H]3C(=CC[C@H]2O)CCN3C)cc(OC)c1OC 1772573361 AZUFQJKDBHEFBA-KBRIMQKVSA-N 319.401 2.191 0 1 DEAF c1ccc(-c2cc(NCCc3cccnc3)n3ncnc3n2)nc1 1772611713 QUCTXNJRJUVLLO-UHFFFAOYSA-N 317.356 2.236 0 1 DEAF CCc1c(-c2ccc(N(C)C)cc2)[nH]c(=O)c(C(=O)O)c1O 206152962 SZYIZCMONXXWNB-UHFFFAOYSA-N 302.330 2.074 0 1 DEAF CC[C@H](O)CNC(=O)c1c(-c2ccc(OC)cc2)noc1C 774140 BOTZUAZYYRUSDQ-LBPRGKRZSA-N 304.346 2.159 0 1 DEAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@H](C)CC)[C@H]12 2356412077 HCWYTYBGRVJHCP-DAXOMENPSA-N 321.417 2.468 0 1 DEAF c1ccc(-c2nnc3sc(CN4CCOCC4)cn23)cc1 34856101 ZDDRZMUUDPJDJP-UHFFFAOYSA-N 300.387 2.290 0 1 DEAF CCNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1 34093108 NVALCPKQWJAPMU-IBGZPJMESA-N 321.380 2.426 0 1 DEAF NC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1 85637398 WRHGFSYRCKIXSB-JQIJEIRASA-N 307.305 2.409 0 1 DEAF CC(C)n1nc(C2=CC3=C[C](O)C=CC3=N2)c2c(N)ncnc21 377848953 ZMNAVDIMFMELKA-UHFFFAOYSA-N 307.337 2.186 0 1 DEAF Cc1cnn2c1[nH][n+](=O)c1ccc(OCc3ccncc3)cc12 377845417 XBJDCIQYNQXEDW-UHFFFAOYSA-N 308.321 2.013 0 1 DEAF Nc1ccnc2[nH]c([C@H](O)c3ccc(Br)cc3)nc12 586996644 INDKCPYDNGLOBB-LLVKDONJSA-N 319.162 2.384 0 1 DEAF Cc1cc(C)cc(NC(=O)Cc2ccc3c(O)nc(O)nc3n2)c1 587556602 XVQCLYXJTBBYCH-UHFFFAOYSA-N 324.340 2.234 0 1 DEAF COC(=O)[C@H]1CC(OC)=C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587402538 FCLZGXVCVQJCJW-PXAZEXFGSA-N 317.341 2.004 0 1 DEAF COC(=O)C[C@H](C)Cc1nc2cc(Br)ncc2[nH]1 587783650 YAGUFJTUHMDAMF-SSDOTTSWSA-N 312.167 2.462 0 1 DEAF CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(N)ncc3[nH]2)cn1 587244601 GVTLQVYHSORAQP-UHFFFAOYSA-N 310.361 2.587 0 1 DEAF Cc1ccnn1[C@@H](C)C(=O)n1ncc2ccc(Cl)cc2c1=O 587652911 NTJMZADDGUWLGE-JTQLQIEISA-N 316.748 2.456 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cn4cccnc4n1)[C@@H](C2)C3=O 587435090 BPFGUWHDKMNCDJ-MEDUHNTESA-N 307.309 2.227 0 1 DEAF C[n+]1ccc(NC(=O)C2=C(O)CCn3c2nc2ccccc23)cc1 100039987 ZYGNSSNAEPZNGN-UHFFFAOYSA-O 321.360 2.172 0 1 DEAF CC[C@H](O)C(C)=CC[C@H](C)C=C1CN2CCC[C@@H]2[C@](C)(O)[C@@H]1O 2356518064 DQSBNMJLDZIARX-QZCFVMSDSA-N 323.477 2.246 0 1 DEAF CC(C)[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](C)C(=O)N21 26949633 IOMUWWAXXQOGHQ-JMPLFQLZSA-N 311.385 2.137 0 1 DEAF CN1CCN(c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)CC1 72118794 RNZVZKMMNKCPIK-UHFFFAOYSA-N 320.400 2.286 0 1 DEAF CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cs1 82069254 TZKONDSDYFZSDR-LBPRGKRZSA-N 318.398 2.220 0 1 DEAF Nc1scc2c(C(=O)O)nn(-c3ccccc3Cl)c(=O)c12 84703798 ZOUKZYRLMPXBCY-UHFFFAOYSA-N 321.745 2.381 0 1 DEAF C[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603574 NTTISADVSNCYPW-MLGOLLRUSA-N 300.266 2.197 0 1 DEAF CCCCCCN1C=N[C@@H]2C(=O)NC(Cc3ccccc3)=N[C@H]21 1857571768 CDNNPPWXTFIBEW-IRXDYDNUSA-N 312.417 2.376 0 1 DEAF OCc1nc2ccc(-c3ccccc3)cn2c1CN1CCOCC1 1857765464 ZSGLTDALTJMIMI-UHFFFAOYSA-N 323.396 2.326 0 1 DEAF Oc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1 19354 GBIHCCAAGLOCEZ-UHFFFAOYSA-N 308.385 2.200 0 1 DEAF CC(=O)O[C@@H]1CC=C2CC(=O)[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]21C 2356383932 FIJRDFAJYORCOE-STULDTHDSA-N 306.358 2.185 0 1 DEAF CCC(CC)C[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O 64574023 VQEXADMJUBNECC-JSGCOSHPSA-N 317.437 2.159 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45C(=O)[C@@H]3[C@H]1C[C@H]2[C@@H]4Nc1c(OC)cccc15 2356765156 UVDAFVKYOBEQPK-DVWIJKHTSA-N 322.408 2.349 0 1 DEAF CCNC(=O)[C@]1(C)CCCN(C(=O)/C=C/c2ccccc2)C1 61896535 OASYAAHQEWRBBV-DOJUMQAQSA-N 300.402 2.465 0 3 DEAF COC(=O)c1cc(OC)c(=O)c2c(OC)c(OC)ccc2c1 3198920 MCWFXQXXVFZOIE-UHFFFAOYSA-N 304.298 2.012 0 3 DEAF biogenic,in-vitro COc1cc2sc(C(=O)[C@@H]3C[C@H]3C(=O)O)cc2nc1OC 1911586693 IRQGPUZILJLCLA-RNFRBKRXSA-N 307.327 2.217 0 1 DEAF NC1=NC2(CCCCCC2)N(OCc2ccccc2)C(N)=N1 72106003 LXZPHHUFWWKDGR-UHFFFAOYSA-N 301.394 2.114 0 1 DEAF CCOC(=O)c1sc(NC(=O)[C@@H](C)N(CC)CC)nc1C 84653197 OVGAXFCSBSFGNM-SNVBAGLBSA-N 313.423 2.297 0 1 DEAF CC(=O)O[C@H]1CCN2CCC[C@H]3C(=O)C[C@@H]4C[C@@H](C)C[C@@]32[C@@H]41 238777355 KHPXQJZHVIQFTG-PLABTITMSA-N 305.418 2.408 0 1 DEAF CN1C(=O)CC[C@H]1C(=O)NCc1cccc(F)c1C(F)(F)F 95565049 ASXGWFGEKHKXNT-JTQLQIEISA-N 318.270 2.082 0 1 DEAF COc1cc(Cc2cc3c(O)nc(O)nc3nc2C)ccc1O 587559744 MVGPPFTVNFBNAK-UHFFFAOYSA-N 313.313 2.049 0 1 DEAF C[C@@H](NC[C@@H](O)Cn1nnnc1-c1ccccc1)c1ccccc1 6822685 BIUHECKZKPAGDH-RHSMWYFYSA-N 323.400 2.052 0 1 DEAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(O)c2ncccc12 28126761 YCOJBJWTQPSPNW-LMHVJCSRSA-N 306.321 2.252 0 1 DEAF CCO[C@@H]1C=C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5 2356319280 SWYNUDMXTNTERF-SIKVJHAASA-N 313.397 2.242 0 1 DEAF CC(C)=CCCC(C)=CCn1c(O)nc2c(O)nc(=O)n(C)c21 2356632444 BTFUWYCAQYPMPS-UHFFFAOYSA-N 318.377 2.234 0 1 DEAF C[C@H]1C[C@@H]([C@@H]2CC[C@@H]3N2CCCC[C@]32C[C@@H](C)C(=O)O2)OC1=O 35282376 FOGTVYCUHQOMDW-QANXDEHQSA-N 321.417 2.277 0 1 DEAF CC(C)c1nc2nc(N3C[C@@H](C)O[C@H](C)C3)ccc2[nH]c1=O 82232162 BIEOXFVFYLDFJL-GHMZBOCLSA-N 302.378 2.055 0 1 DEAF COc1cc2c3c(c1)O[C@@H]([C@@H](C)Cc1ccnn1C)[C@@H](C2)C3=O 587432146 NVCNWCCDLQYUNW-KCJDHBRGSA-N 312.369 2.424 0 1 DEAF Nc1cc2nc(CSc3ncccc3C(=O)O)[nH]c2cc1N 586969661 YWCSJJQLYCIAFY-UHFFFAOYSA-N 315.358 2.113 0 1 DEAF OC1(c2nc3ccc(Br)c(F)c3[nH]2)CCOCC1 586913598 NPJXEHPFSKBOCS-UHFFFAOYSA-N 315.142 2.463 0 1 DEAF O=C1CCC(c2ccccc2)(c2nc3c(O)nc(O)nc3[nH]2)CC1 586877733 MSDYXGITNOROMO-UHFFFAOYSA-N 324.340 2.193 0 1 DEAF CCOC(=O)c1ccc2c(c1)N(CC)C(=O)/C(=C/CC(=O)O)N2 957698459 XZMFAXYDNDBPQO-GHXNOFRVSA-N 318.329 2.000 0 1 DEAF CC(C)(CO)N=c1cc(-c2ccncc2F)[nH]c2cnccc12 1857555873 KKANJZHYFIITLX-UHFFFAOYSA-N 312.348 2.436 0 1 DEAF Cc1cc(NN)n2nc(SCCCc3ccccc3)nc2n1 1857555079 RYVGTPKYZRGWQO-UHFFFAOYSA-N 314.418 2.443 0 1 DEAF C[C@H](CCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)n1ccnc1 26382126 DXMDRUHEUPTIEX-SNVBAGLBSA-N 318.764 2.191 0 1 DEAF NC(N)c1ccc(-c2ccc(-c3ccc(C(N)N)cc3)o2)cc1 27523090 LVLAFOVQKALIOI-UHFFFAOYSA-N 308.385 2.446 0 1 DEAF O=C1NCCc2[nH]c(-c3ccnc(NCc4ccccc4)n3)cc21 28970722 HTWUSXSGVAIWJP-UHFFFAOYSA-N 319.368 2.370 0 1 DEAF CCN1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 29463001 GTQYBFRPQLLPQT-WFVVYAPDSA-N 303.402 2.321 0 1 DEAF CCOC(=O)C1=CN(C)c2cccc(OC(=O)N(C)C)c2C1 64479791 XLACNYANFVDSES-UHFFFAOYSA-N 304.346 2.186 0 1 DEAF COC[C@H]1CN(c2ccc(OCCC[C@H](C)O)cc2)C(=O)O1 29219825 CXRXVUQDTWNWIV-SWLSCSKDSA-N 309.362 2.198 0 1 DEAF COc1cccc([C@]2(c3ccccc3)N=C(N)N3CCCN=C32)c1 45245769 XIYBKNUQOILLJU-IBGZPJMESA-N 320.396 2.371 0 1 DEAF Nc1scc2c(C(=O)O)nn(-c3ccc(Cl)cc3)c(=O)c12 49125468 UAGYSCKMUQXMOT-UHFFFAOYSA-N 321.745 2.381 0 1 DEAF COC(=O)c1ccc2nc(COC(F)(F)F)[nH]c2c1OC 587126120 VKFBVFPZOHRXRG-UHFFFAOYSA-N 304.224 2.395 0 1 DEAF Oc1nc(S)nc2[nH]c([C@H](O)c3ccccc3Cl)nc12 587060068 ZYGRGMZUFWXPCJ-MRVPVSSYSA-N 308.750 2.082 0 1 DEAF O=C(S[C@]12CCC[C@H]1C(=O)NC2=O)c1ccccc1Cl 1772640958 KRARLGMFUOWNFM-LKFCYVNXSA-N 309.774 2.409 0 1 DEAF Cn1cnc(/C=C/C(=O)O[C@H]2C/C=C\CC[C@@H]3C=C[C@H]2O3)c1 169323639 APDYRCFEGORPIQ-YIKRDQDVSA-N 300.358 2.409 0 1 DEAF COc1ccc(C2=NCCn3c2c2ccc(OC)cc2[n+]3[O-])cc1 206061722 GCAMLCUHKUAFQQ-UHFFFAOYSA-N 323.352 2.143 0 3 DEAF COc1cc([S@](C)=O)ccc1-c1cn2ccnc(OC)c2n1 4626814 YKUBOCRRRWAZOM-JOCHJYFZSA-N 317.370 2.151 0 1 DEAF CN1CCN(c2nc3c(=O)c4cc(F)ccc4[nH]c3s2)CC1 27740474 ZJIBBMDDPWUUQH-UHFFFAOYSA-N 318.377 2.029 0 1 DEAF COc1ccc(-c2cn(-c3ccc(O)c(C(=O)O)c3)nn2)cc1 53295321 HPFUMQOXWJXTDX-UHFFFAOYSA-N 311.297 2.347 0 1 DEAF COC(OC)[C@@H]1OC(C)(C)O[C@@H]1Cc1cnc2ccccc2n1 28817342 LVWCNTGHYMPCJG-HUUCEWRRSA-N 318.373 2.311 0 1 DEAF CC[C@H](c1cc(OC)c(OC)c(OC)c1)c1cnc(N)nc1N 38143459 UMOPJMHCPYLNJQ-SNVBAGLBSA-N 318.377 2.209 0 1 DEAF CCOC(=O)/C=C\n1nnc(-c2cccc(Br)c2)n1 40421790 WWNKORFCWDKXIM-SREVYHEPSA-N 323.150 2.136 0 1 DEAF COc1ccc2c3c1O[C@H]1[C@@H](OC)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]341 135863707 HGPQAWTZLJXCTC-VULJSJLBSA-N 313.397 2.155 0 1 DEAF C[C@]12CC[C@@]3(O)[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@H]1[C@H](O)CC2=O 255285416 YVGXBEOWQKYMHO-DEVPWCPHSA-N 320.429 2.253 0 1 DEAF COC(=O)N1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587392506 AQWCRBIHCGGJMS-UHFFFAOYSA-N 304.346 2.143 0 1 DEAF O=C(O)/C=C/C=C\c1nc2cc(CN3CCOCC3)ccc2[nH]1 587969776 WTNZSVJUOCPXAM-HSFFGMMNSA-N 313.357 2.049 0 1 DEAF COc1ccc2c(c1)CCC=C2Cc1nc2c[nH]c(=N)[nH]c-2n1 587934274 IJEJOHXJEKIMAA-UHFFFAOYSA-N 307.357 2.298 0 1 DEAF COc1ccc2c(c1)CC[C@](N)(c1nc3cncc(OC)c3[nH]1)C2 587245954 BKURHLPOANSQDF-GOSISDBHSA-N 324.384 2.318 0 1 DEAF O=C(O)/C=C/c1ccnc2c1NC(=O)c1cccnc1N2C1CC1 5933746 TZKKEXNPCUMKKH-ZZXKWVIFSA-N 322.324 2.441 0 1 DEAF COc1ccc(C2=C(N3CCc4ccccc43)C(=O)NC2=O)cc1 14946046 OXYHNOHLBLUYKQ-UHFFFAOYSA-N 320.348 2.125 0 1 DEAF CC[C@H](C)c1nc2nc(N3CCC[C@@H](O)C3)ccc2nc1O 232899 DWCVHGKJANDNFW-WDEREUQCSA-N 302.378 2.205 0 1 DEAF CCOC(=O)[C@@H](NC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C 103219747 VVKZWDRXVAHWGP-DYLHUKMJSA-N 321.373 2.118 0 1 DEAF CO[P@@](=O)(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](N)CC(C)C 29341353 DVUILYJTDAXKGY-ZPMVXHMNSA-N 322.342 2.451 0 1 DEAF Oc1cccc(-c2nc(N3CCOCC3)nc3cccnc23)c1 103255507 YVLVIUASDJALDE-UHFFFAOYSA-N 308.341 2.234 0 1 DEAF CCC[C@H](C)Oc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1 27214830 ALLVIYXPTATQST-SDDRHHMPSA-N 306.366 2.064 0 1 DEAF CO[C@@H]1[C@@H](c2ccccc2)[C@H](c2ccccc2)[C@@H](O)C(=O)N1C 100823131 HGOXSQCBJLZRJO-IMBTUZDBSA-N 311.381 2.359 0 1 DEAF endogenous,in-man C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cnccn4)cc3c21 28901936 SCZSZUZHNGMDLI-SECBINFHSA-N 321.340 2.057 0 1 DEAF CN(C)CCOCCOC(=O)c1coc(-c2cccs2)n1 82086409 MPJQHCJUGFMUBS-UHFFFAOYSA-N 310.375 2.138 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@@H]2CC[C@@H]1CN2C 144273849 KAVKRBZLNSOOJY-ISTVAULSSA-N 323.824 2.143 0 1 DEAF CS(=O)(=O)c1ccc2nc([C@@H](N)c3ccsc3)[nH]c2c1 587028692 ZDQFYGKFEOXYMG-LBPRGKRZSA-N 307.400 2.076 0 1 DEAF CNS(=O)(=O)c1cc(-c2nc3c(Cl)cccc3[nH]2)n(C)c1 586947609 WBJXMOGHNGOPBY-UHFFFAOYSA-N 324.793 2.130 0 1 DEAF Oc1nc(O)c2ccc(-c3ccc(Br)o3)nc2n1 587365494 DESUEXWBOWGAAH-UHFFFAOYSA-N 308.091 2.459 0 1 DEAF COc1cncc2nc(-c3cnc(-c4cnn(C)c4)s3)[nH]c12 587021736 OKARKONCIHIXKV-UHFFFAOYSA-N 312.358 2.491 0 1 DEAF Oc1ccc([C@@H]2CCc3nc4nc(O)nc(O)c4cc3C2)cc1 587561030 MDGMAWMHHHYAKJ-SNVBAGLBSA-N 309.325 2.414 0 1 DEAF CCn1cc(C(=O)NC)c(=O)c2ccc(-c3ccncc3)cc21 5848275 MRDMMDBPKKZRCW-UHFFFAOYSA-N 307.353 2.443 0 1 DEAF O=C(NCCCCc1ccccc1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 28863888 ZHAVTJBCKFQSNU-ZJIFWQFVSA-N 317.385 2.004 0 1 DEAF Cc1cnc2c(Br)c(NC3=NCCN3)ccc2n1 26376820 ICROYPJYNVAMQF-UHFFFAOYSA-N 306.167 2.072 0 1 DEAF CC(=O)OCC1=CC=C[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@@H]12 15057615 FFTQSQSHAAHCFV-USXIJHARSA-N 304.342 2.024 0 1 DEAF biogenic CSc1nnc(-c2cccc(NC(=S)NN(C)C)c2)o1 73391240 QQILLPAJWAQGGD-UHFFFAOYSA-N 309.420 2.222 0 1 DEAF C[C@@H]1NC(=O)[C@@H]2c3[nH]c4ccccc4c3CCN3CCC=C1[C@H]23 14855337 PLEVOJMDNFPZJV-LIXBPZJASA-N 307.397 2.327 0 1 DEAF biogenic N=C(N)Oc1ccc(Sc2ccc(OC(=N)N)cc2)cc1 40977194 ZGGVDICGLNLAGP-UHFFFAOYSA-N 302.359 2.382 0 1 DEAF O=C(O)Cc1ccn(-c2cncc(-n3cnc4ccccc43)n2)c1 84671046 NQRJHCATAHJZHP-UHFFFAOYSA-N 319.324 2.233 0 1 DEAF Cc1csc2c(N3CCNCC3)nc(-c3ccncc3)nc12 223681752 VZBKUSSUTPFSHZ-UHFFFAOYSA-N 311.414 2.471 0 1 DEAF O=C1Cc2cnc(Nc3cccc(O)c3)nc2-c2cnccc2N1 45368689 NFBRGEFBURVIHX-UHFFFAOYSA-N 319.324 2.482 0 1 DEAF O=C(NC[C@H]1CCCCN1)c1ccccc1OCC(F)(F)F 142427428 TUQCCNZEEFFLGJ-LLVKDONJSA-N 316.323 2.500 0 1 DEAF CN(C)CCOc1ccc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2c1 586907580 IBKZRQAWBPWSKQ-GFCCVEGCSA-N 317.389 2.312 0 1 DEAF CCn1c(O)nc(-n2nc3cc2Oc2ccc(F)cc2-3)cc1=O 587876708 WJYPANYILAMJHO-UHFFFAOYSA-N 314.276 2.066 0 1 DEAF COc1ncnc(OC)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587394129 CSKWNXZEPXXHHJ-LBPRGKRZSA-N 315.329 2.091 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1c(C)nn(C)c1F)[C@@H](C2)C3=O 587430114 YDIOYTAUDXXLKE-ZUZCIYMTSA-N 302.305 2.365 0 1 DEAF COC(=O)c1cc(Cl)c2[nH]c(-c3nn(C)c(O)c3F)nc2c1 587154198 AEBRJJBDPFMNFM-UHFFFAOYSA-N 324.699 2.248 0 1 DEAF CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F 12479104 IQFVEUXRJYKISG-AWEZNQCLSA-N 315.410 2.402 0 3 DEAF CCC[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F 15934998 MPFMCGHSQHZKGA-ZDUSSCGKSA-N 301.383 2.156 0 3 DEAF O=c1c(-c2cccnc2)c[nH]n1-c1ccc(Cn2cccc2)cn1 169698788 PBRKOSUPEWJEDP-UHFFFAOYSA-N 317.352 2.472 0 1 DEAF COc1cccc(-c2cncc(C(=O)[C@H]3CCN(C)C3=O)c2)c1 205747493 XUCGQILFZRWKBV-MRXNPFEDSA-N 310.353 2.418 0 1 DEAF CC[C@@H](C)C(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)=C(O)O 69488205 JEAFINUQKJHGRK-ZWNOBZJWSA-N 317.389 2.485 0 1 DEAF endogenous,in-vitro COc1cc2c(cc1OC)C(c1ccccc1)=NN(C)C(=O)C2 28256335 LCALESXPYALXPS-UHFFFAOYSA-N 310.353 2.471 0 1 DEAF COc1cc(O)cc([C@@H]2OC(=O)c3c(O)cc(C)c(O)c32)c1O 2356795880 MPDPWYSAZMUSCG-HNNXBMFYSA-N 318.281 2.086 0 1 DEAF CN1CCN(C(=O)N2CC[C@@H](c3cn[nH]c3)C2)c2ccccc21 71329268 BZXHBXVWXIMYMX-CYBMUJFWSA-N 311.389 2.275 0 1 DEAF CCN1C(=O)N(c2ccccc2)C(=O)[C@@]12OC(=O)c1ccccc12 40763356 KBNYHBAVGKCRPE-GOSISDBHSA-N 322.320 2.499 0 1 DEAF CC(=O)N[C@H](C)c1nc(C(=O)NCCc2ccccc2)cs1 238762432 MEBSKLSELLTMAT-LLVKDONJSA-N 317.414 2.313 0 1 DEAF Nc1ccc(Cc2nc3c(F)cnc(Br)c3[nH]2)cn1 587254552 MNXPSAJLCQUESC-UHFFFAOYSA-N 322.141 2.428 0 1 DEAF CCOC(=O)Cc1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2c1 587967371 HMHZSCBLUMMOJY-GGWOSOGESA-N 300.314 2.323 0 1 DEAF O=C1COc2ccccc2N1Cc1cn(Cc2ccccc2)nn1 1772583879 QSMXQSXQRYKYKP-UHFFFAOYSA-N 320.352 2.252 0 1 DEAF N[C@@H](Cc1ccc(-c2ccccn2)cc1)C(=O)N1CCSC1 14947637 FTKQKMKIXLDMPZ-HNNXBMFYSA-N 313.426 2.151 0 1 DEAF CCOC(=O)c1n[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O 104337058 ZKRVNAPNKKCNOY-UHFFFAOYSA-N 302.117 2.044 0 3 DEAF CCCn1c(=O)c2nc(NC3CCCC3)[nH]c2n(CCC)c1=O 29548401 IPQNBNAKZYRBHN-UHFFFAOYSA-N 319.409 2.061 0 1 DEAF CC(=O)N[C@H](C(=O)NCc1cc(F)ccc1F)c1ccco1 26672147 SXBRZCOVAGUKJV-AWEZNQCLSA-N 308.284 2.051 0 1 DEAF CC(C)(C)c1cc(C[C@H]2CNCC[C@@H]2CC(=O)NC2CC2)no1 2356809696 ASDNETUSFBGDHQ-OLZOCXBDSA-N 319.449 2.409 0 1 DEAF C[C@@H](O)C1=CN2CCc3c([nH]c4ccccc34)[C@@H]2C=C1C(=O)O 2356863339 VFKKNMBKHNLYHN-HWPZZCPQSA-N 310.353 2.356 0 1 DEAF Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3F)c2n1 34019585 BNLXLVWITDZVIM-UHFFFAOYSA-N 310.292 2.251 0 1 DEAF Cc1cnc(N2CCN(C)CC2)nc1NCc1cccc(F)c1 82202127 QDFRSURQGFHLOI-UHFFFAOYSA-N 315.396 2.288 0 1 DEAF COc1ccc2c(c1)c(CCNC(C)=O)c1n2CCCN(C)C1 43121153 AJXXAUPRLYVAPM-UHFFFAOYSA-N 315.417 2.164 0 1 DEAF NC(=O)NCCC[C@H](N)c1nc2cc(Cl)cc(Cl)c2[nH]1 587259925 PFIAACMQFWTFTP-QMMMGPOBSA-N 316.192 2.318 0 1 DEAF COc1cc(-c2nc3cnc(Cl)[nH]c-3n2)cc(OC)c1O 587787875 XGOUXSHCTGXGDP-UHFFFAOYSA-N 306.709 2.348 0 1 DEAF COc1ccc(Cl)c2c1CCN[C@@H]2c1ccn(C)c(=O)c1 963269397 IXBVXXBBSGSRBC-MRXNPFEDSA-N 304.777 2.282 0 1 DEAF O=C(O)c1cccc2c1CCN[C@@H]2c1ccn(CC(F)F)n1 963128538 BMCDMYIAFAGAGG-AWEZNQCLSA-N 307.300 2.082 0 1 DEAF C[C@]1(CCC(=O)NC2C3CC4CC(C3)CC2C4)CCC(=O)N1 11978862 OCOYIQPTFAKMAJ-MKFPHEQSSA-N 304.434 2.376 0 1 DEAF CC[C@H](C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F 15935017 NTWXDDFQDAIAKC-SWLSCSKDSA-N 315.410 2.402 0 3 DEAF COc1ccc2c3c1O[C@@H]1C(=O)C[C@H](C)[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169310915 XENDXLLQEKTAFL-INSMRFCASA-N 313.397 2.179 0 1 DEAF COc1cccc(N2CCC(=O)N2CCCCCC(=O)O)c1 169344323 CLAKALLJFYHSGH-UHFFFAOYSA-N 306.362 2.294 0 1 DEAF NC(=O)c1cc2cccnc2n1-c1cccc(CCC(=O)O)c1 1857633602 WGJGCJSOCCOPEN-UHFFFAOYSA-N 309.325 2.142 0 1 DEAF CC(C)(C)c1ccc(OCCOCCN2CCNCC2)cc1 22577165 MFJBPBNODUZZSD-UHFFFAOYSA-N 306.450 2.285 0 1 DEAF c1cc(-c2ccc(NC3=NCCN3)cc2)ccc1NC1=NCCN1 26395597 GGCCDJVSDCVJJM-UHFFFAOYSA-N 320.400 2.096 0 1 DEAF C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@@]2(C)O)[C@@]1(C)CO 2356567009 CQVCJRAFQMGRDD-PHMJRTGGSA-N 310.434 2.178 0 1 DEAF O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1CN2C(=O)C[C@H]2O1 2356677423 CEEBXOCAKPHCTA-DOTOQJQBSA-N 323.348 2.276 0 1 DEAF O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1 39027350 YORRBWTUKLVIIU-UHFFFAOYSA-N 322.713 2.006 0 1 DEAF O=C(/C=C/c1ccccc1)N1C[C@@H]2ON=C(c3cccnc3)[C@H]2C1 74377585 OIKBPSDLGMDPAH-AFYXXPPBSA-N 319.364 2.356 0 3 DEAF COc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1 210729611 QZZMUIJVVAGHJA-UHFFFAOYSA-N 310.357 2.470 0 1 DEAF c1cc(CN2CCO[C@@H]3[C@@H](OCC4CCOCC4)CC[C@@H]32)co1 299842693 IUNMSLSLKAFEQI-BZSNNMDCSA-N 321.417 2.455 0 1 DEAF COC(=O)c1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587393610 JIKZJQCZWAMVGQ-OAHLLOKOSA-N 312.325 2.465 0 1 DEAF Oc1cc(O)nc(SCc2nc3ccc(F)c(F)c3[nH]2)n1 586967387 ZQYJZSYVAHEMGX-UHFFFAOYSA-N 310.285 2.335 0 1 DEAF COc1ccc(CNC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1 169364110 KTTVWAHNHWBAHY-FMKPAKJESA-N 315.369 2.067 0 1 DEAF CN1CCN(c2cc3c(cc2F)c(=O)ccn3C2CC2)CC1 26190143 LADBVDNTUCNKRT-UHFFFAOYSA-N 301.365 2.227 0 1 DEAF O=C1C=C(C(F)(F)F)[C@@H]2C=CC(NCC(F)(F)F)=C[C@@H]2N1 101409735 RSTJLZOYVQDEQQ-CBAPKCEASA-N 312.213 2.195 0 1 DEAF COc1ccccc1OC[C@@H]1SCCN1C(=O)CSC 27560051 GMVKKBDHESPYRR-AWEZNQCLSA-N 313.444 2.339 0 1 DEAF CC[C@@H](C(=O)NCc1ccccc1)N(C=O)Cc1ccco1 2356849362 PVOFKDYSYMMBHK-INIZCTEOSA-N 300.358 2.333 0 1 DEAF CC[C@H](C(=O)NCc1ccccc1)N(C=O)Cc1ccco1 2356849363 PVOFKDYSYMMBHK-MRXNPFEDSA-N 300.358 2.333 0 1 DEAF CO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@](C)(O)CC/C=C/1C 238761175 KUOLTQWZPBYKJV-AQEDSSKSSA-N 324.417 2.288 0 1 DEAF CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3O)cc2)n1 96258174 OXWGKTYDTVPIJT-UHFFFAOYSA-N 323.356 2.166 0 1 DEAF Cc1ccc(F)c(CSc2nc3c(O)nc(N)nc3[nH]2)c1 653903437 XTCDPCJDYGYKCB-UHFFFAOYSA-N 305.338 2.381 0 1 DEAF C=CN1CC[C@H]([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587438948 SCYLCASRRASBBK-VEVIJQCQSA-N 313.353 2.193 0 1 DEAF CCCc1c(O)ccc2c1O[C@@]1(CCN3CCO[C@H]1C3)CC2=O 587480581 DFNRAYUALFFJCI-WMZOPIPTSA-N 317.385 2.153 0 1 DEAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cccc(O)c2[nH]1 587230976 KVKAAEBZDLGPGH-NWDGAFQWSA-N 317.389 2.305 0 1 DEAF O=C1CSC[C@@H](c2nc3cccc(C(F)(F)F)c3[nH]2)N1 587042783 GYDCFWTZTAZVRP-QMMMGPOBSA-N 301.293 2.486 0 1 DEAF Cc1n[nH]cc1[C@@]1(C)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963237417 YEUWVPOOBOAISA-SJLPKXTDSA-N 322.368 2.129 0 1 DEAF CCNC(=O)N1CCN([C@@H]2CCc3ccc(OC)cc32)CC1 53070634 SIGOPOHNYSSSMV-MRXNPFEDSA-N 303.406 2.030 0 1 DEAF CC(C)(C)[C@H]1OC(=O)[C@@]2([C@H](O)c3ccccc3)CCC(=O)N12 28708758 NESVJXRJFSBYSC-CPUCHLNUSA-N 303.358 2.010 0 1 DEAF O=C1CCCN1CCCNc1[nH]cnc2c3ccccc3nc1-2 101870187 HHLINFBNTZXNGE-UHFFFAOYSA-N 309.373 2.487 0 1 DEAF CN(C)CCN1C(=O)c2cccc3nc(Cl)cc(c23)C1=O 26376347 HNPVBPJZVXXTPO-UHFFFAOYSA-N 303.749 2.046 0 1 DEAF CCCNC(=O)[C@]1(C)CCCN(C(=O)c2ccccc2OC)C1 61902716 JDPPIAPCQXPIEB-GOSISDBHSA-N 318.417 2.464 0 3 DEAF CS(=O)(=O)N1C[C@H](c2ccc(O)cc2)Cc2ccc(O)cc21 28865938 XGPNHJVXUUCNCC-CYBMUJFWSA-N 319.382 2.204 0 1 DEAF CC(C)N1CCC[C@H]1c1nc(C2=CN[C](N(C)C)C=C2)no1 2356833231 QTTVKESWZHPCSV-ZDUSSCGKSA-N 302.402 2.166 0 1 DEAF COc1cc2sc(C(=O)[C@H]3C[C@@H]3C(=O)O)cc2nc1OC 1911586691 IRQGPUZILJLCLA-BQBZGAKWSA-N 307.327 2.217 0 1 DEAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C(C)(C)C[C@H]3[C@H]1C5 40737560 XVXRLVQZZHOHFA-MSSRQSJBSA-N 313.397 2.266 0 1 DEAF CCCN1CCCC[C@H](NC(=O)c2ccccc2OC)C1=O 199261914 KZFYAEKGSRGKDQ-AWEZNQCLSA-N 304.390 2.216 0 3 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H]1NC(=O)c3ccccc3N1)O2 587400804 OWAFWKUPJHKQLP-RDJZCZTQSA-N 323.352 2.093 0 1 DEAF COC(=O)c1ccc2nc([C@@H]3COc4ccccc4O3)[nH]c2n1 586918990 VTFNSRQKCVDERI-ZDUSSCGKSA-N 311.297 2.257 0 1 DEAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cnnc(O)c2[nH]1 587234035 VLNDJZGYAIDSMV-DTWKUNHWSA-N 319.365 2.219 0 1 DEAF C[C@@]12c3ccccc3C[C@@H]1[C@H]2C(=O)Nc1ccc(C(=O)O)cn1 1857582617 GUFOHZPRTCURNN-QIIPPGSGSA-N 308.337 2.478 0 1 DEAF O=C(O)c1ccc(CCCCCC(=O)N2CCOC2=O)cc1 1857639006 XAJKPJYDRGUNEY-UHFFFAOYSA-N 305.330 2.467 0 1 DEAF N=c1[nH]cc(/C=C/CNC(=O)c2cc3cc(Cl)ccc3[nH]2)[nH]1 1857755602 KZGCMSHMRDZXCJ-OWOJBTEDSA-N 315.764 2.400 0 1 DEAF C[C@H]1CCCC[C@@H]1NC(=O)C[C@@H]1Oc2ccccc2NC1=O 13131413 VENJSIDPDOHHQY-HUBLWGQQSA-N 302.374 2.471 0 1 DEAF Cc1cccnc1-n1ccnc1[S@](=O)Cc1ccccc1N 13746194 XHKQTFFDPMZENU-QFIPXVFZSA-N 312.398 2.466 0 1 DEAF CC(=O)S[C@H](C)C(=O)N1Cc2ccccc2C[C@]1(C)C(=O)O 27871248 VMOXTPQKGHEVEK-QLJPJBMISA-N 321.398 2.083 0 1 DEAF Cc1c([131I])c(=O)n(-c2ccccc2)n1C 100522156 ZZOBLCHCPLOXCE-HJSJVHDISA-N 318.128 2.089 0 1 DEAF in-man COc1cc(OC)c2[nH]c(-c3nnn(C)c3C(F)F)nc2c1 587128100 GCKCXFDBXOFWOC-UHFFFAOYSA-N 309.276 2.313 0 1 DEAF Nc1nc(O)c2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2n1 587153131 WIUHXABXIBLQQZ-BQBZGAKWSA-N 303.272 2.190 0 1 DEAF CNC(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587868981 ZEKLAXUQGOATGD-UHFFFAOYSA-N 300.240 2.160 0 1 DEAF Cc1cc(N2CCNCC2)n2nc(C)c(-c3ccccc3)c2n1 621432722 KFUPKKLMTLAUTN-UHFFFAOYSA-N 307.401 2.423 0 1 DEAF CC[C@@]1(c2cnccn2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963036487 SYQMZUZLKOOGJQ-KZULUSFZSA-N 308.385 2.184 0 1 DEAF Cc1ccnc2c1CCN[C@@H]2c1cccc(O[C@H](C)C(=O)O)c1 963073619 WNDGVSSSBLGKFD-MLGOLLRUSA-N 312.369 2.477 0 1 DEAF NS(=O)(=O)Oc1ccc(NC(=O)C2CCCCCC2)cc1 1911571842 ASEWRBXAXITRCR-UHFFFAOYSA-N 312.391 2.178 0 1 DEAF CCOc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)[C@@H](O)[C@@H]2O 2356733177 CLGJSAXHDCXYOC-QLFBSQMISA-N 318.325 2.025 0 1 DEAF CC[C@H]1NC(=O)c2cccnc2-n2c1nc1cc(F)ccc1c2=O 61921401 BFWLETCICVUVTF-GFCCVEGCSA-N 324.315 2.114 0 3 DEAF CC1(C)C[C@H](NC[C@H]2CCCO2)c2cc(C(N)=O)ccc2O1 758466 RDHAFFZZZPQCTB-OCCSQVGLSA-N 304.390 2.156 0 1 DEAF Nc1cc([C@@H]2CCCNC2)nc2c(-c3cccc(O)c3)cnn12 66111788 RWSPFDBBGIBPIF-GFCCVEGCSA-N 309.373 2.151 0 1 DEAF CC=CC1=C(C)[C@](O)([C@@H](C)C=C2OC(=O)C(O)=C2C)C(=O)O1 2356746271 JEAPGXVBGVXTDF-ZKANADHPSA-N 306.314 2.033 0 1 DEAF CC(C)(C)c1nc(O)c(O)c(C(=O)NCC2CCCCC2)n1 1911578229 CPTNTIZGADDHSM-UHFFFAOYSA-N 307.394 2.495 0 1 DEAF CCc1nc(C(=O)N[C@@H](CO)COCc2ccccc2)cs1 82074317 WRVHNENVPZXHQD-ZDUSSCGKSA-N 320.414 2.013 0 1 DEAF CC1(C)C[C@H](c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1O 40894021 VSHLSBGNWXPKGS-SNVBAGLBSA-N 302.378 2.398 0 1 DEAF CCC[C@@H]1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1 653819810 AIRSWJDXNYSCHD-CQSZACIVSA-N 309.386 2.053 0 1 DEAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccccc2[nH]1 586929388 BCTHUSVQMBSQTN-UHFFFAOYSA-N 317.370 2.098 0 1 DEAF COc1cc2c3c(c1)O[C@@](C)([C@@]1(Cl)CCOC1=O)[C@@H](C2)C3=O 587424185 XVASENJEJTUOMQ-AMKSKSKJSA-N 322.744 2.126 0 1 DEAF O=C(Cc1ccccc1)NCCc1nc2cc3c(cc2[nH]1)OCO3 587228954 VCQQOQFFJLPGDZ-UHFFFAOYSA-N 323.352 2.193 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1nc(Cl)cnc1N)[C@@H](C2)C3=O 587422077 PCGLGJMIBKRRFG-RMLUDKJBSA-N 317.732 2.210 0 1 DEAF C[C@@H]1O[C@H]1c1nc2cc(I)cnc2[nH]1 586916793 DKEINQRCKGRKRM-MHTLYPKNSA-N 301.087 2.022 0 1 DEAF O=S(=O)(/C=C/c1nc2ccnc(O)c2[nH]1)c1ccccc1 586924236 MIZOQARDJBANNM-VQHVLOKHSA-N 301.327 2.108 0 1 DEAF c1nc(N2CCCCC2)c2cnn(CCN3CCCCC3)c2n1 208725067 QJWMLQMNHOOAJB-UHFFFAOYSA-N 314.437 2.303 0 1 DEAF NS(=O)(=O)Oc1ccc2oc(C3CCCCC3)cc(=O)c2c1 13491332 OYMIFXAOXACNLG-UHFFFAOYSA-N 323.370 2.423 0 1 DEAF O=CN1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1=S 1655240 RNGCNESAOOPKFX-UHFFFAOYSA-N 303.170 2.193 0 1 DEAF C[C@@H]1CC[C@H](C(=O)O)N[C@@H]1c1cccc(N2CCCC2=O)c1 7992006 PCKBVVQCIBVNRH-XFJVYGCCSA-N 302.374 2.327 0 1 DEAF CC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N1C[C@@H]1C(=O)OC 28564284 KISPSGAZUSAHKJ-KEAFFXMMSA-N 305.374 2.002 0 1 DEAF CC(=O)S[C@H](C)C(=O)N(C1CCCC1)C(C)(C)C(=O)O 27628540 RHBJOIAXXXIYJA-SECBINFHSA-N 301.408 2.289 0 1 DEAF CC(=O)O[C@@H]1C=C[C@@]23CCN(C)Cc4ccc(O)c(c42)O[C@H]3C1 15250859 LBXRKDGNBSYDML-XUWXXGDYSA-N 315.369 2.118 0 1 DEAF biogenic COC(=O)[C@]12C[C@@H]3CCN(C(=O)N[C@@H]1c1ccccc1)[C@@]32C 72134069 CUVSYXJKBOWUQO-RMHZUWNSSA-N 300.358 2.095 0 1 DEAF OC1CCC(Nc2ccc3ncc(Br)n3n2)CC1 74387811 YWPRESMDEWBIIR-UHFFFAOYSA-N 311.183 2.207 0 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VFMMMIYNLXXETQ-JTQLQIEISA-N 313.405 2.184 0 1 DEAF COc1ccccc1[C@]12OC(=O)[C@]1(C)Oc1ccccc1C2=O 1618540 DIFFJHLTSPURHJ-ZWKOTPCHSA-N 310.305 2.481 0 1 DEAF CCCCCCC1=NOC[C@]1(C)C(=O)N[C@H]1CCCCNC1=O 4294988 DBGZTFLQUPXYFU-GUYCJALGSA-N 323.437 2.134 0 1 DEAF COc1cc(-c2cn(-c3ccc4c(c3)OCO4)nn2)ccc1O 28567418 LLTOFIJKNFDNIZ-UHFFFAOYSA-N 311.297 2.377 0 1 DEAF CCCNc1ncnc2c1c(C(=N)S)cn2COCCOC 27103243 WVVJDGXFFOBNFN-UHFFFAOYSA-N 323.422 2.129 0 1 DEAF C[C@@H]1C(=O)[C@H](C(=O)CCc2ccccc2)C(=O)C(C)(C)C1=O 59774636 CTSXBYQFSBUGKB-RISCZKNCSA-N 300.354 2.188 0 1 DEAF endogenous,in-man CCCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C 27738680 NNRWHYYSNAKJDZ-CVEARBPZSA-N 320.433 2.041 0 1 DEAF C[C@]1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)CC1CC1 61907921 ZXENKQRENCVHCH-QGZVFWFLSA-N 316.357 2.145 0 3 DEAF F[C@H]1CN(C2CCOCC2)C[C@@H]1OCc1nc2ccccc2[nH]1 2356743549 KSRBTWWPOMZKAL-BBRMVZONSA-N 319.380 2.281 0 1 DEAF COc1nc(O)c(C(=O)[C@H](C)c2ccccc2)c(O)c1OC 49785453 VAVOSTNSAYVXOW-SECBINFHSA-N 303.314 2.496 0 1 DEAF Cc1cn2c3c(cccc13)C(=O)N([C@@H]1CN3CCC1CC3)CC2 198048742 UYSKPMCDNLQXLI-QGZVFWFLSA-N 309.413 2.500 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(-c3nn[nH]n3)c1)O2 587397100 SACYPLFFMXTMKV-OAHLLOKOSA-N 321.340 2.464 0 1 DEAF COC(=O)CCCC[C@H](C)c1ccc2c(O)nc(O)nc2n1 587558851 CYPIESDEXXEPLL-VIFPVBQESA-N 305.334 2.273 0 1 DEAF CN1C(=O)C[C@@H]2CN[C@](C)(c3cccnc3O)c3cccc1c32 963017383 CLGWPMCCOGYPFL-ZMZPIMSZSA-N 309.369 2.104 0 1 DEAF COc1ccc2c(c1OC)[C@@](C)(CC(=O)N(C)C)N(C)[C@H](C)C2 962635514 RWRPYFNICYMNCZ-KZULUSFZSA-N 320.433 2.274 0 1 DEAF C[C@]1(c2cn3ccccc3n2)NCCc2nc3ccccn3c21 962984917 OOZYEQTVCWMSCK-GOSISDBHSA-N 303.369 2.391 0 1 DEAF O=Cc1cc(-c2cccc(C(=O)N3CCOCC3)c2)ccc1O 169699670 HXDYQAKGKOSARP-UHFFFAOYSA-N 311.337 2.344 0 1 DEAF O=C(O)CCCC(=O)Nc1cc(Nc2ccccc2)ncn1 1857765637 ACTXRPZBCPTJSQ-UHFFFAOYSA-N 300.318 2.414 0 1 DEAF C[C@@]1(C(=O)NCc2ccccc2N)CON=C1c1ccccc1 767829 LPUALAWZGDDSAJ-GOSISDBHSA-N 309.369 2.326 0 1 DEAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccncc4)cc3C[C@@H]12 3798199 OGHYLUDSVWHHNB-IRXDYDNUSA-N 323.352 2.135 0 1 DEAF O=C(O)CN1C(=O)[C@H](Oc2ccccc2)CCc2ccccc21 53293374 BCIJHNOFUHQYNH-MRXNPFEDSA-N 311.337 2.498 0 1 DEAF O=C1NC(=O)[C@]2(CCOc3c2cc(Cl)c2ccccc32)N1 26492053 GJGLCJLRKAQION-OAHLLOKOSA-N 302.717 2.310 0 1 DEAF CCc1nc(-c2ncn3c2CN(C)C(=O)c2ccccc2-3)no1 26383713 YQIYLEUPEWUVAB-UHFFFAOYSA-N 309.329 2.070 0 1 DEAF COc1ncnc2c1ncn2C[C@@H]1C[C@H](CO)c2ccccc21 28635934 HATNTMOOUUHEPV-NWDGAFQWSA-N 310.357 2.098 0 1 DEAF CC(=O)O[C@@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)O[C@H](O)[C@H]3[C@]21C 15053875 CEKDKDCPOVSUBX-VBWUIIQKSA-N 308.374 2.182 0 1 DEAF biogenic COc1cccc(-c2nc(CN(C)CC(OC)OC)co2)c1 72102810 PJXUXGVXYKVOBC-UHFFFAOYSA-N 306.362 2.401 0 1 DEAF COCC(=O)Cc1nc2cc(Br)c(F)c(F)c2[nH]1 587562629 ABTRCGKMXSFRLR-UHFFFAOYSA-N 319.105 2.362 0 1 DEAF N[C@H](c1nc2cc3nc(O)[nH]c3cc2[nH]1)c1ccc(F)cc1F 587150162 KPYYSTJAIWSULD-ZDUSSCGKSA-N 315.283 2.471 0 1 DEAF O=C1CC=C(c2nc3cnccc3[nH]2)NN1Cc1ccc(F)cc1 587163865 MFEDAYOMVQDSQF-UHFFFAOYSA-N 323.331 2.375 0 1 DEAF COc1ccnc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c1 587652333 PDHALBQALZCSAK-UHFFFAOYSA-N 315.716 2.142 0 1 DEAF C[C@@H](O)Cc1nc2cccc(I)c2[nH]1 586889925 IIMQJWREDQCJBM-ZCFIWIBFSA-N 302.115 2.091 0 1 DEAF O[C@@H](c1nc2ccc(Br)nc2[nH]1)C1CCOCC1 586912151 AOFNRKMTUFWFGQ-SNVBAGLBSA-N 312.167 2.180 0 1 DEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(N)=O)N1 587745251 DYWUSSWKSCLNLO-CPFSXVBKSA-N 315.186 2.213 0 1 DEAF COC(=O)[C@@H]1C[C@]2(c3ccccc3)C(=O)c3ccccc3N2O1 5843197 GFQYNECCRXYLTN-YJBOKZPZSA-N 309.321 2.462 0 1 DEAF COc1ccc([C@@H](C)Cn2cc[nH]c2=O)cc1O[C@H]1CCOC1 13438887 GVGMIPXDLMJJBC-JSGCOSHPSA-N 318.373 2.156 0 1 DEAF CN(C)CCCNCCCCCCCCNCCCN(C)C 28769270 MWFBQAYGRZNMLJ-UHFFFAOYSA-N 314.562 2.410 0 1 DEAF CCCN1CCN(Cc2ccccc2Cl)[C@H](C2=NCCN2)C1 55799453 VYDKGPCAAMBPOC-INIZCTEOSA-N 320.868 2.238 0 1 DEAF CSc1nc(OC(C)C)n2ncc(Br)c2n1 26502505 AOHHAKHNNOJGRY-UHFFFAOYSA-N 303.185 2.396 0 1 DEAF COc1cccc(-n2c(Cc3ccccc3OC)n[nH]c2=O)c1 103201643 RQPOFLCVAROJKD-UHFFFAOYSA-N 311.341 2.169 0 1 DEAF CCOC(=O)[C@@]1(C)CCCN(C(=O)c2ccc3c(c2)CCO3)C1 61895433 QHMHJOYOFYVPIU-SFHVURJKSA-N 317.385 2.427 0 3 DEAF CCN(C[C@H](c1ccccc1F)N1CCN(C)CC1)C(=O)OC 28528716 ZFXUNJVJCCZXPN-MRXNPFEDSA-N 323.412 2.203 0 1 DEAF CC[C@H](C(=O)OCc1ccccc1)[C@H](CO)Cc1cncn1C 28095075 XYNWXDVDFHVYHW-RDJZCZTQSA-N 316.401 2.341 0 1 DEAF CCC=CCC=C[C@@H]1CC(=O)NCCCCN(C=O)CCCN1 2356747262 FLCIFMWYBHXPJG-QGZVFWFLSA-N 321.465 2.006 0 1 DEAF c1ccc2c(c1)c1ccccc1n2CCCNCc1nnn[nH]1 73164108 IKFPEGAHYFKNKK-UHFFFAOYSA-N 306.373 2.488 0 1 DEAF COCON1C(=O)C(Cc2ccccc2)=N/C(=C\C(C)C)C1=O 33818898 POPSAVZIWYKDQD-ZROIWOOFSA-N 316.357 2.114 0 1 DEAF CCN(CC)C[C@H](O)COc1ccc2oc(=O)cc(C)c2c1 40379386 XISVELZPBQONBR-ZDUSSCGKSA-N 305.374 2.183 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@@H]1CNC=O)[C@@H](C2)C3=O 587432348 KRYYVYWNHSPMIS-UVBSCNOISA-N 315.369 2.118 0 1 DEAF CN(C)c1ccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)nc1 587195662 ZOUSPEMDCPFQQL-UHFFFAOYSA-N 308.267 2.451 0 1 DEAF COc1cc2[nH]c(-c3c(C=O)ccc(OC)c3OC)nc2cn1 587786077 GWODPOMESXGXGM-UHFFFAOYSA-N 313.313 2.463 0 1 DEAF CCOC(=O)N1CCC2(CC1)N=C(N)c1c(Cl)cccc1N2 13493549 UTCXKRXHURSMMU-UHFFFAOYSA-N 322.796 2.419 0 1 DEAF CC(=O)OC[C@]1(CO)C/C(=C/C=C(C(C)C)C(C)C)C(=O)O1 13805623 OFYCUSOHEDNJOT-JJKQHFEOSA-N 310.390 2.392 0 1 DEAF Cc1nc2c(c3c4ccccc4n(CCN(C)C)c13)CNC2=O 14945861 QKOYRSUMPFMDSF-UHFFFAOYSA-N 308.385 2.303 0 1 DEAF CCN=c1[nH]cc(C(=O)c2cc3ccccc3oc2=O)s1 1857556774 VQWWPZAGUJXWAT-UHFFFAOYSA-N 300.339 2.334 0 1 DEAF O=c1[nH]c2ccc(Nc3cc(N4CCCCC4)ncn3)cc2[nH]1 6793410 ZUAJBMLRCSWPBM-UHFFFAOYSA-N 310.361 2.380 0 1 DEAF c1ccc(Nc2nc3c(N4CCNCC4)ncnc3s2)cc1 103287377 UIOXTFHJUQBRAP-UHFFFAOYSA-N 312.402 2.240 0 1 DEAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC(=O)[C@@]4(O)CCCC[C@]34C)[C@H]1CC[C@@H]2O 2356461243 YZAUWAJUMSUXFZ-DUMDLMNHSA-N 322.445 2.045 0 1 DEAF COC(=O)[C@@H]1C2=CC(=O)O[C@]2(OC)C[C@]2(C)[C@H](C)CC[C@]12C 2356501142 POMFIIVAPHNALP-BZPDLYDJSA-N 308.374 2.448 0 1 DEAF CN1C(=O)NC[C@@H](C(=O)Nc2ccccc2-c2ccccc2)C1=O 213410432 CVXOVXDLNUPWBN-AWEZNQCLSA-N 323.352 2.090 0 1 DEAF C[C@@H](c1ccccc1)[C@H]1C(=O)O[C@@](C)(C(=O)NC(C)(C)C)C1=O 49864928 QMJOQEYXEKTISD-WHWRDJHUSA-N 317.385 2.206 0 1 DEAF CC(C)c1cc(C=O)c2c(c1O)O[C@@H](O)[C@H]1C[C@@H](O)CC[C@]21C 95918862 NQMPCAOCQZDOHD-IAOQFVPISA-N 320.385 2.458 0 1 DEAF biogenic,in-vitro NC(=O)c1cccc2nc(-c3cc(N)nc4ccccc34)[nH]c12 587253860 MTVKQNKEIVDHSJ-UHFFFAOYSA-N 303.325 2.459 0 1 DEAF NS(=O)(=O)c1c[nH]c(-c2nc3c4c(ccc3[nH]2)CCCC4)c1 586929803 JWEKGJSQUSZQKX-UHFFFAOYSA-N 316.386 2.084 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(C(=O)O)n(C)c1)O2 587390178 KXPBCQPRPWGSSU-KRWDZBQOSA-N 314.341 2.495 0 1 DEAF COc1cc(-c2ccc(N3CCOCC3)nc2)cc(C=O)c1O 169699666 CECZDQAZDANSFX-UHFFFAOYSA-N 314.341 2.112 0 1 DEAF C[S@](=O)CCn1c(=N)sc2cc(OC(F)(F)F)ccc21 101468164 LRGODYPLNAVOAD-HXUWFJFHSA-N 324.349 2.459 0 1 DEAF COc1nc(C[C@]2(c3ccccc3)CCCO2)cc(=O)n1C 27523685 UDYAOUFBALLFSP-KRWDZBQOSA-N 300.358 2.037 0 1 DEAF O=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCC2 103187111 DEVMZWUQVDJCIR-UHFFFAOYSA-N 312.192 2.336 0 1 DEAF CC(C)Cc1noc(-c2ccc(NC[C@H]3COCCO3)nc2)n1 20920376 XOHWGXPETJXPBK-ZDUSSCGKSA-N 318.377 2.157 0 1 DEAF O=C1Cc2nc3nc(O)nc(O)c3cc2[C@@H](c2ccccc2)C1 587561421 HKKJPXTUFJHTJL-LLVKDONJSA-N 307.309 2.083 0 1 DEAF O=c1c2cc(Cl)ccc2cnn1-c1cnnc(O)c1Cl 587651395 IQXVZFAIYKLAOJ-UHFFFAOYSA-N 309.112 2.188 0 1 DEAF COc1cccc2cc3c(nc12)[C@](C)(c1cnc(N)o1)NCC3 963043970 BBXYXXYXRDTAPO-KRWDZBQOSA-N 310.357 2.223 0 1 DEAF C[C@@H](c1ccccc1)n1c(=O)[nH]c2ncc(Br)nc21 113925831 WAXQRVPDPGLRKE-QMMMGPOBSA-N 319.162 2.491 0 1 DEAF Cc1cc(C)n2nc(CCN=c3ccc4ccccc4[nH]3)nc2n1 1857548019 GAAIMHFFJZPUGG-UHFFFAOYSA-N 318.384 2.366 0 1 DEAF CCCCN[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857628948 ONGKYXRAXIVARM-MLGOLLRUSA-N 324.375 2.222 0 1 DEAF COc1ccccc1[C@@]12OC(=O)[C@]1(C)Oc1ccccc1C2=O 1618539 DIFFJHLTSPURHJ-ROUUACIJSA-N 310.305 2.481 0 1 DEAF C[C@@]1(C(=O)NCCCN2CCCC2)CON=C1c1ccccc1 2500658 SAAFLPFPUMIFOJ-GOSISDBHSA-N 315.417 2.029 0 1 DEAF CC(C)c1cc2c(=O)n3cc(-c4nnn[nH]4)ccc3nc2s1 27993062 HHOIFTVMFBNXTF-UHFFFAOYSA-N 312.358 2.213 0 1 DEAF CSc1nccc(NC[C@H]2CC(=O)N(C3CCCC3)C2)n1 32553344 LEPRQHKREBCUFB-LLVKDONJSA-N 306.435 2.402 0 1 DEAF COC(=O)c1ccc2nc(-c3cc(OC)cc(C)c3N)[nH]c2n1 587250116 TYPLPBAHHMRRET-UHFFFAOYSA-N 312.329 2.311 0 1 DEAF NC(=O)c1ccc2nc(Cc3c(F)cncc3Cl)[nH]c2c1 587175411 CYKHAQXXPDYOPT-UHFFFAOYSA-N 304.712 2.440 0 1 DEAF C=CN1CC[C@H]([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)C1=O 587392717 CBIOXHAGFRIAEY-YVEFUNNKSA-N 300.358 2.293 0 1 DEAF Nc1cc(C(=O)O)ccc1Cc1nc2cc3nc(O)[nH]c3cc2[nH]1 587248948 CHWFVBDSIPRVNO-UHFFFAOYSA-N 323.312 2.016 0 1 DEAF Cc1cnc2nc(-c3ccc(NS(C)(=O)=O)cc3)[nH]c2c1 586950824 NFOZJAHPBVFWCS-UHFFFAOYSA-N 302.359 2.305 0 1 DEAF Cc1nn(Cc2nc3c(N)ccnc3[nH]2)c(C)c1Br 586978974 MXTOBOGOPHDPBZ-UHFFFAOYSA-N 321.182 2.164 0 1 DEAF CCOC(=O)Cc1ccc2nc(Cc3cccnc3N)[nH]c2c1 587253948 NXVUYGJTYQKUIW-UHFFFAOYSA-N 310.357 2.237 0 1 DEAF COc1nc(OC)c([C@@H]2NCCc3nc4ccccn4c32)s1 962991980 WHERXCVORYZSFO-LLVKDONJSA-N 316.386 2.043 0 1 DEAF CCc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccc(C)cc2)c1 29316080 AJKWYTWOUHQNPY-UHFFFAOYSA-N 308.345 2.385 0 1 DEAF CC(C)[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](C)C(=O)N21 26949647 IOMUWWAXXQOGHQ-FUEDEBDSSA-N 311.385 2.137 0 1 DEAF Cc1ccc2c(c1)[nH]c(=O)n2C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C 100649630 VRNQKPVHCINZQC-RYUDHWBXSA-N 315.373 2.248 0 1 DEAF CNc1ccc(Oc2nc(OC)cc(OC)n2)c(C(=O)O)c1 103190556 CFLCZUBTNVLOPF-UHFFFAOYSA-N 305.290 2.026 0 1 DEAF COc1ccnc2c1CCCC[C@H]2[S@@](=O)c1nnc(C)o1 26648293 MIDYVHYZQAORHS-GTJPDFRWSA-N 307.375 2.357 0 1 DEAF CC=C1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@H]2C[C@@H]1CCO 2356572927 SOADQSVWKXRWGG-POZUXBRTSA-N 312.413 2.299 0 1 DEAF Nc1cc(C(=O)N2CCCC2)cc2nc(-c3cccs3)nn12 26989744 PESDGYXYPRKHOS-UHFFFAOYSA-N 313.386 2.276 0 1 DEAF C[C@]12CC[C@@]3(O)[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1[C@@H](O)CC2=O 2356700777 YVGXBEOWQKYMHO-WWFAAMDBSA-N 320.429 2.253 0 1 DEAF CC(C)Sc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 66111504 PHDBXOWKACHZFP-UHFFFAOYSA-N 320.332 2.289 0 1 DEAF COc1c2c(c(OC)c3ccccc13)[C@@H](O)[C@@H](C(C)(C)O)O2 13374876 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DEAF O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccccc1 49053278 ICKFLQAGATZMFM-UHFFFAOYSA-N 301.411 2.349 0 1 DEAF Cc1ccc2c(c1)[C@H](CS(=O)(=O)NCc1ccccc1)NC2 96020240 XWZLIURYFLUHTI-KRWDZBQOSA-N 316.426 2.259 0 3 DEAF CCCc1c(O)ccc2c1O[C@@]1(CC(=O)NC1(C)C)CC2=O 587483779 LNOZMGJTCYOAQM-QGZVFWFLSA-N 303.358 2.347 0 1 DEAF COc1ccc(C=O)c(-c2nc3nc(Cl)c[nH]c-3n2)c1OC 587787750 XWJDAYJLCUUDNP-UHFFFAOYSA-N 318.720 2.455 0 1 DEAF COC(=O)[C@]1(/C=C(\C)OC)CC(=O)c2cc(C)cc(N)c2O1 587401876 ZNALRTBAKANAKM-JCVNQNCUSA-N 305.330 2.004 0 1 DEAF COc1cc2c3c(c1)O[C@](C(=O)O)(c1ccccc1)[C@@H](C2)C3=O 587447197 NLAUJLLEYNEJGS-SCLBCKFNSA-N 310.305 2.423 0 1 DEAF O=c1[nH]n2c(=O)cc(-c3ccc(F)cc3)[nH]c2c1-c1ccccn1 208563013 IXNZNUBUCJTPHK-UHFFFAOYSA-N 322.299 2.184 0 1 DEAF CCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)C[S@](=O)C2 6559452 MNUUPLFXXFHXEW-NRFANRHFSA-N 307.350 2.122 0 3 DEAF Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1 103255539 MFXSRQDXRUJPEB-UHFFFAOYSA-N 307.357 2.111 0 1 DEAF C[C@@H](NC(=O)COC(=O)c1ccccc1O)[C@H]1C[C@@H]2CC[C@@H]1C2 102482900 WHIOSCOFBHGYBV-RGCMKSIDSA-N 317.385 2.490 0 1 DEAF Cc1cccc(NC(=O)c2cc(CN3CCOCC3)on2)c1C 21236421 WWXMFMWSWSWXIP-UHFFFAOYSA-N 315.373 2.376 0 1 DEAF CCC1(CC)CN([C@H]2OC(=O)N(Cc3ccccc3)C2=O)C1=O 28463095 VTLOYEJBWVUZKL-AWEZNQCLSA-N 316.357 2.140 0 1 DEAF C[C@@H](O)c1onc(-c2cccnc2)c1C(=O)NCc1ccncc1 2356302989 ITFHHWGNVURMDX-LLVKDONJSA-N 324.340 2.115 0 1 DEAF Cc1ccc(-n2nnnc2-c2ccc(S(C)(=O)=O)cc2)cc1 66066108 GKODQHNPXIVYCV-UHFFFAOYSA-N 314.370 2.041 0 1 DEAF COc1ccc2c(c1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N2 2356785680 AMMJBNICHKNQTL-INIZCTEOSA-N 310.353 2.331 0 1 DEAF O=C(O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(O)cc1 39189525 MTSPIFFMYHIYCY-UHFFFAOYSA-N 314.249 2.275 0 1 DEAF CC(=O)c1cccc(-n2c(=O)[nH]c3c(Cl)nc(C)nc32)c1 45300023 CPCRGWIFHUUSGQ-UHFFFAOYSA-N 302.721 2.273 0 1 DEAF NC(=O)c1cccc2nc(-c3ccc(-c4nnc(O)o4)cc3)[nH]c12 45299444 WTEFBFCLSKUJIB-UHFFFAOYSA-N 321.296 2.084 0 1 DEAF Cc1nn(-c2ccc(Br)cc2)cc1-c1nnn[nH]1 96938523 DCLQJDPUQRUWIY-UHFFFAOYSA-N 305.139 2.123 0 1 DEAF COC(=O)c1ccc([C@@H]2NC(=S)N=C(C)/C2=C(\O)OC)cc1 621475066 QOCHKQYTSFNKSQ-PBBNAPBQSA-N 320.370 2.279 0 1 DEAF O[C@@]1(c2ccc(C3=NCCS3)cc2)CN2CCCC[C@H]2CO1 473111611 ARZGBFIEJBCGKY-RDJZCZTQSA-N 318.442 2.210 0 1 DEAF CN(C)Cc1cnc([C@H]2CCN(C(=O)c3ccccc3F)C2)[nH]1 299851532 OUESXMYVHQBYEG-LBPRGKRZSA-N 316.380 2.240 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ncnn1C)(C(C)C)O2 587389521 BGHWDULOQQNLGO-INIZCTEOSA-N 300.362 2.222 0 1 DEAF CC[C@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)n(C)c3C2=N1 13475233 CJKUBRUCGUVLII-LBPRGKRZSA-N 309.373 2.498 0 1 DEAF C[C@@H](O)C(C)(C)N=c1nc(-c2ccncc2)[nH]c2cnccc12 1857605399 IPIGEINTEQDZHN-LLVKDONJSA-N 309.373 2.080 0 1 DEAF COC(=O)N[C@H](c1cccc(F)c1)[C@@]1(C(=O)OC)CCCC1=O 7992359 OUTQIVMXKXTDLN-CZUORRHYSA-N 323.320 2.135 0 1 DEAF O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1C[S@@]2=O 28569093 ZQUAPANMGGNMLV-OAQYLSRUSA-N 300.335 2.166 0 1 DEAF C[C@]12CC(=O)[C@]3(O)c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O 27531138 SFKWNXMCWYTYOQ-USJZOSNVSA-N 300.354 2.100 0 1 DEAF C[C@H]1CC(=O)O[C@@H](C)CC=CC(=O)O[C@H](C)CC=CC(=O)O1 2356816617 DDFFUOPVHNPKKO-AGIUHOORSA-N 310.346 2.078 0 1 DEAF O=S(=O)(c1ccccc1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21 73387910 XQMQGYSMGFFZSH-RDJZCZTQSA-N 315.394 2.357 0 1 DEAF COc1cccc([C@@H]2NCCc3cc4oc(=O)n(C)c4cc32)c1 45392293 SEOHYIBAJFFZNY-KRWDZBQOSA-N 310.353 2.375 0 1 DEAF COc1ccc2[nH]c(-c3ccc[nH]3)c([C@@H]3CC(=O)NC3=O)c2c1 95551764 TVMZPRZOIQCBCL-NSHDSACASA-N 309.325 2.302 0 1 DEAF CCc1nnc(N2C[C@@H](NC(C)=O)[C@H](c3ccc(C)o3)C2)s1 95527448 WFOBMJPQVKRASV-VXGBXAGGSA-N 320.418 2.110 0 1 DEAF CO[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](O)[C@@H](C)[C@@]21C 257451986 JCGMJARSAZGXHM-SHANNWEGSA-N 310.390 2.034 0 1 DEAF endogenous,in-man C[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603575 NTTISADVSNCYPW-WBMJQRKESA-N 300.266 2.197 0 1 DEAF Cc1nccc2[nH]c([C@@H](C)Sc3nc(N)cc(O)n3)nc12 586961798 LWNOMIGOLNDFIL-SSDOTTSWSA-N 302.363 2.197 0 1 DEAF CCCc1sc(N)nc1-c1nc2ccc(C(=O)OC)nc2[nH]1 587013531 PHQCJASTBJCERZ-UHFFFAOYSA-N 317.374 2.403 0 1 DEAF O=C1N[C@H](C(=O)Nc2ccccc2)Cn2c1cc1ccccc12 1772588181 VNPNRESYINGTAA-AWEZNQCLSA-N 305.337 2.392 0 1 DEAF Cc1nc2sc3c(=O)nn[nH]c3c2c(C)c1Br 12510203 ZNHPOYJLRXCPAA-UHFFFAOYSA-N 311.164 2.307 0 3 DEAF Cc1noc(C)c1-c1ccc(C(=O)N[C@H]2CCN(C#N)C2)cc1 1857582765 XIZQSEMKOBOYED-HNNXBMFYSA-N 310.357 2.244 0 1 DEAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2CO)cc1 2356426294 TYRGFXFXCUBZAE-YVEFUNNKSA-N 316.309 2.031 0 1 DEAF COc1ccccc1-c1nnc(N(C)C(=O)[C@@H]2CCCO2)s1 4399766 ZZFIBQYYSQSOJY-LBPRGKRZSA-N 319.386 2.356 0 3 DEAF CC(C)(C)S(=O)(=O)N1C[C@H]2CC/C=C/CC=C2[C@@H]1CCO 104159631 QTVJYVPFGMWZID-XSZOBNHISA-N 313.463 2.464 0 1 DEAF CC(=O)COc1c2occ(C)c2cc2c(CO)cc(=O)oc12 27871948 VJHFRCXBWKDZAR-UHFFFAOYSA-N 302.282 2.308 0 1 DEAF COc1ccc(Cc2nc3ccccc3c3nc(N)nn23)cc1 116236640 KIXIVVHLJBNVBY-UHFFFAOYSA-N 305.341 2.459 0 1 DEAF COC(=O)C1=C(c2cccc(NC(C)=O)c2)C[C@@H]2CC[C@H]1N2C 36384349 AIHOLFNNNRCHRK-GOEBONIOSA-N 314.385 2.438 0 3 DEAF CN1CC(C(=O)NCc2ccccc2-c2ccccc2)=C(O)C1=O 219140428 QHGPOXBNQRFGFY-UHFFFAOYSA-N 322.364 2.254 0 1 DEAF COc1c(C)c(OCC=C(C)C)c(CO)c(C=O)c1C(=O)O 238766925 QSBAJBQLULMYKU-UHFFFAOYSA-N 308.330 2.352 0 1 DEAF CCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)NC(C)C 299859558 FXCZZGMFRIAJTD-UHFFFAOYSA-N 320.798 2.135 0 1 DEAF Nc1ncc(Cl)nc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 587087418 PXAWXVFUUHIXEF-UHFFFAOYSA-N 315.646 2.016 0 1 DEAF COCCC[C@@]1(COC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441583 LFCXDMNLNZLJRL-DYVFJYSZSA-N 306.358 2.254 0 1 DEAF COCn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)nn1 587517574 PVELOLCEDPCFPT-INIZCTEOSA-N 313.357 2.467 0 1 DEAF FC(F)(F)OCc1nc2ccc(CN3CCOCC3)cc2[nH]1 587122846 DZSQEUAAZBOGQU-UHFFFAOYSA-N 315.295 2.432 0 1 DEAF COC(=O)CCCC[C@@H]1N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963549042 IPYODWFETDSMFW-KBPBESRZSA-N 321.373 2.074 0 1 DEAF O=C(O)c1cccc2c1CCN[C@@H]2Cn1c(=O)oc2ccccc21 963126561 VUOLVSFJVTYAQI-CQSZACIVSA-N 324.336 2.180 0 1 DEAF CN1CCC[C@@H]1[C@@H]1CCCC[C@]12c1nn(C)cc1CCN2C 963953667 BYUICDRKWMQVOC-LZLYRXPVSA-N 302.466 2.388 0 1 DEAF O=c1cc2n(cc1O)CCN(Cc1ccc(F)cc1Cl)C2 1857549267 BHGUOOJIUAHDIT-UHFFFAOYSA-N 308.740 2.362 0 1 DEAF O=[N+]([O-])C1=C2N(Cc3ccc(Cl)cc3)CCN2[C@H]2CC[C@@H]1O2 103207648 QCSJDGKVIIDILQ-QWHCGFSZSA-N 321.764 2.422 0 1 DEAF O=C1NC(=O)C2(Cc3ccccc3C2)N1c1ccc2[nH]cnc2c1 116914495 SOCSUCKHKHAOMU-UHFFFAOYSA-N 318.336 2.157 0 1 DEAF COc1cccc(CNC(=O)[C@@]2(C)CCCN2C(=O)C(C)C)c1 61904779 NCWNSQNPSHYQKM-GOSISDBHSA-N 318.417 2.349 0 3 DEAF COC(=O)NC1=N[C@H]2C=C(C(Cl)=C(Cl)Cl)C=C[C@@H]2N1 29322218 ALHGINBWNWLJBA-BQBZGAKWSA-N 322.579 2.421 0 1 DEAF CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@]3(C)CCC[C@](C)(O)[C@@H]13)OC(=O)[C@H]2C 2356449236 GGEHGIPZDUKHHM-UCYCMBDXSA-N 310.390 2.057 0 1 DEAF O=C(NCCc1ccccc1)c1cc(=O)c2c(O)cccc2o1 28637142 PGOKMDPLKIGJHW-UHFFFAOYSA-N 309.321 2.471 0 1 DEAF CCc1cc(=O)oc2nc(OCCc3ccccc3)[nH]c(=O)c12 73161647 HSLTVDNZBLPISF-UHFFFAOYSA-N 312.325 2.060 0 1 DEAF CC1(C)Cc2nc(N3CCOc4ncccc43)sc2C(=O)N1 40405515 HRJJENVAXDZQFJ-UHFFFAOYSA-N 316.386 2.133 0 1 DEAF Clc1ccccc1CCOc1cncc(N2CCNCC2)n1 45284986 SJCOZNMAFPWOOQ-UHFFFAOYSA-N 318.808 2.161 0 1 DEAF CC(C)[C@H]1CN(c2cccc(-c3n[nH]c4ncccc34)n2)CCN1 95583860 WVLMGPVSSPPHSJ-OAHLLOKOSA-N 322.416 2.454 0 1 DEAF CO[C@@H](c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@H](O)C(=O)N1C 653795360 MNNOPIIJDXUZST-OWSLCNJRSA-N 311.381 2.359 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cccc4ncnn14)[C@@H](C2)C3=O 587437056 WGJDUWYXMMEKIP-APPDUMDISA-N 307.309 2.227 0 1 DEAF O=C1CSC[C@@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)N1 587043776 MROMUQWFSQLENE-VIFPVBQESA-N 301.293 2.486 0 1 DEAF Oc1cc(O)nc(SCc2nc3cncc(Cl)c3[nH]2)n1 586966566 IVTJNRMGTWALHL-UHFFFAOYSA-N 309.738 2.105 0 1 DEAF Oc1nc(-c2ccccc2)c2cc(N3CCNCC3)ccc2n1 1772643493 YWQJGVOCMMPKTO-UHFFFAOYSA-N 306.369 2.412 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCCN2CCC[C@@H]12 169366854 ZWGFKYGNVXESIP-KGLIPLIRSA-N 323.824 2.287 0 1 DEAF COC(=O)[C@H]1[C@@H](c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@@H]1N2C 169372182 KXYMHOPZXNZJHG-LOUJCGABSA-N 319.401 2.443 0 1 DEAF CCOC(=O)CCCN1N=C2c3ccccc3C[C@H]2CC1=O 103301526 KMWBWAJFSROQPE-ZDUSSCGKSA-N 300.358 2.139 0 1 DEAF COCCNC(=O)c1c(-c2ccc(Cl)cc2)noc1[C@@H](C)O 2356289868 BYQACXWMMKVXFF-SECBINFHSA-N 324.764 2.425 0 1 DEAF Cc1nccn1CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1 26266392 IFMNPLRXAIMAFR-LJQANCHMSA-N 320.396 2.448 0 1 DEAF COC(=O)C[C@@H]1C[C@]12C(=O)Nc1ccc(Br)cc12 28572142 WSYCBADDYIAWCU-UHLUBPPHSA-N 310.147 2.222 0 1 DEAF COc1cc(NC(=O)[C@@]2(C)CCCN2C)cc(OC)c1OC 61927911 KHDQUZXTJTVBLX-MRXNPFEDSA-N 308.378 2.135 0 3 DEAF Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C2CCC2)s1 66113401 CFUKADGETNMIPE-UHFFFAOYSA-N 300.276 2.056 0 1 DEAF O=c1c2ccccc2ncn1Cc1nc(-c2ccccc2)n[nH]1 32590485 XBUMQUDNKYLCIP-UHFFFAOYSA-N 303.325 2.230 0 1 DEAF CC(=O)NCCn1c(C(C)C)nc2c(NCC(C)C)ncnc21 82178130 IIJUDYIBPOPZLP-UHFFFAOYSA-N 318.425 2.154 0 1 DEAF Oc1c(Br)ccc2nc(C3(O)CCOCC3)[nH]c12 586913244 KGIPGXXSUBQUQO-UHFFFAOYSA-N 313.151 2.029 0 1 DEAF C[C@H](CCc1nc2ccc(C(=O)N(C)C)cc2[nH]1)CC(=O)O 587963448 WPFCLKJMMRFGAT-SNVBAGLBSA-N 303.362 2.308 0 1 DEAF CCOC(=O)N1CC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439127 UDYXUBWOCHVSPY-PXAZEXFGSA-N 317.341 2.044 0 1 DEAF Nc1cccc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1C(=O)O 587249172 CXYUGRAOPSWDOZ-UHFFFAOYSA-N 309.285 2.092 0 1 DEAF CCOC(=O)C[C@@]1(C2CC2)c2ccsc2CCN1C(N)=O 962710551 MHBKSGXAIIRRFN-OAHLLOKOSA-N 308.403 2.243 0 1 DEAF O=C(C1CCC1)N1CCC2(CC1)NCCc1nc3ccccn3c12 962986759 KBQFRRJTQRJVQB-UHFFFAOYSA-N 324.428 2.098 0 1 DEAF Cc1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)sn1 1772629786 KISKHUBNHHURGR-UHFFFAOYSA-N 301.375 2.226 0 1 DEAF COCCN1C(=S)N[C@H]2c3ccccc3O[C@@]13CCC[C@H]23 5005776 UYCNUHHBEWAARD-IVMMDQJWSA-N 304.415 2.453 0 1 DEAF COc1ccc([C@H]2Oc3cc(OC)ccc3[C@H](O)[C@@H]2O)cc1 14727939 DROLZNWFTXNVAI-YESZJQIVSA-N 302.326 2.232 0 1 DEAF COc1ccc(CN(CCN(C)C)c2ccc(N)cn2)cc1 1857544086 DJBMWPBTVBJITR-UHFFFAOYSA-N 300.406 2.241 0 1 DEAF COc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](C)C2 1857649335 VHCNOPPFTFYATE-VIFPVBQESA-N 315.325 2.348 0 1 DEAF CCc1cc(-c2nsc(=O)o2)c(S(=O)(=O)CC)s1 1653666 ISZFPBSHNMKTTE-UHFFFAOYSA-N 305.402 2.181 0 1 DEAF CCOC(=O)c1c(C)c(C(=O)NC[C@@H]2CCCO2)c(C)n1CC 4077099 QMHVCUWBARROGQ-ZDUSSCGKSA-N 322.405 2.210 0 3 DEAF CCOC(=O)C1=C(N)Oc2c(O)cccc2[C@H]1c1cccnc1 103251863 LIUSFHISCOLWBV-CYBMUJFWSA-N 312.325 2.045 0 1 DEAF CC(=O)SC[C@H](C)C(=O)N1Cc2ccccc2[C@H]1C(=O)O 29562349 AGUASHNUCSCZGU-ZANVPECISA-N 307.371 2.070 0 1 DEAF O=c1c(-c2ccc(O)cc2)coc2cc(OCCO)cc(O)c12 66251882 QXHYUMKSHGDVOK-UHFFFAOYSA-N 314.293 2.242 0 1 DEAF COC(=O)CCCCC[C@@H]1NC(=S)N[C@H]1CCSC 34500334 YFIKKJICOIKHTA-QWRGUYRKSA-N 304.481 2.078 0 1 DEAF CC1(C)C=C(C(=O)NCCNCc2cccs2)C(C)(C)N1 40466944 LJPLVEQBDBTTSB-UHFFFAOYSA-N 307.463 2.041 0 1 DEAF CN1CCc2cc3c(c4c2[C@@H]1[C@@H](O)c1cccc(O)c1-4)OCO3 14683255 FLHXAIAHLDVIQI-SJORKVTESA-N 311.337 2.364 0 1 DEAF biogenic O=C(NCCn1sc(Cl)cc1=O)OCc1ccccc1 40950375 BFHUPJVBMNRYFJ-UHFFFAOYSA-N 312.778 2.490 0 1 DEAF O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)CCc1ccccc1 45357175 HASNVWZRUJIGDO-KRWDZBQOSA-N 320.392 2.489 0 1 DEAF O=C(c1ccc[nH]1)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F 96938591 YPKMVWXHNRHBDW-QPUJVOFHSA-N 301.268 2.268 0 1 DEAF CO[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@H](O)C(=O)N1C 257434128 HGOXSQCBJLZRJO-VXIBKDFQSA-N 311.381 2.359 0 1 DEAF endogenous,in-man O=C(C[C@H]1COC[C@H]2CN(C3CCCC3)C[C@@H]12)N1CCCCO1 299843298 PZFLWZLUUUAOHE-UXLLHSPISA-N 322.449 2.068 0 1 DEAF CNC(=O)c1c(C)[nH]c2c1c(Br)cc1n[nH]cc12 587623117 LIKLESJSPJMBHK-UHFFFAOYSA-N 307.151 2.475 0 1 DEAF COc1cc2c3c(c1)O[C@H](CNC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587433503 RLUWRGSMAQTZEJ-DGCLKSJQSA-N 319.357 2.336 0 1 DEAF Cn1cnnc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580665 YSTSONRFFYIEAJ-CZUORRHYSA-N 323.308 2.224 0 1 DEAF COC(=O)c1ccc2nc(CCc3scnc3C)[nH]c2n1 587027309 BBKWINYIIYNSDF-UHFFFAOYSA-N 302.359 2.295 0 1 DEAF CCOC(=O)[C@@H]1C[C@H]1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440756 IAKYEYZVCIFWGP-QHSOUUPTSA-N 302.326 2.010 0 1 DEAF CCCCNc1nc(N)nc(C)c1CCCCN1CCOCC1 1772571044 WPPDFMYGICLQOC-UHFFFAOYSA-N 321.469 2.234 0 1 DEAF CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccc(C)cc3)C[C@@H]1N2C 169350416 NTZOZKDURVROTI-YVSFHVDLSA-N 317.385 2.319 0 1 DEAF CC(C)OCCCNC(=O)Nc1cn(C)c(=O)c2ccccc12 6932157 QEKARFAVIGBXRZ-UHFFFAOYSA-N 317.389 2.475 0 1 DEAF C[C@H]1C/C=C/CCNC(=O)[C@@H](C)N(C)C(=O)c2ccccc2O1 100085122 IHKRERSRACEXBZ-OOPLNXAUSA-N 316.401 2.381 0 1 DEAF COc1ccc(Cc2noc(-c3ccnc(N)c3)n2)cc1OC 20774131 YVUOAAUGDSKEPB-UHFFFAOYSA-N 312.329 2.322 0 1 DEAF Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1I 100047879 IVSRSMVTILYLMK-NQMVMOMDSA-N 318.133 2.433 0 1 DEAF C[C@H](O)C[C@@H]1CC[C@]23C(=O)C[C@@H]4C[C@H](C)C[C@H](O)[C@]42CCCN13 2356673057 ADOVHGGEHQBHMV-LUJOEAJASA-N 321.461 2.121 0 1 DEAF Cc1cc(O)cc2c1[C@]1(OC2=O)O[C@H](C)C(C)(C)[C@@H]1C(=O)O 2356792490 JTWVZPQWDQTAQQ-JIYNIHLBSA-N 306.314 2.170 0 1 DEAF C[C@@H]1C(C(=O)NCCCN)=C[C@@]2(C)CC[C@H]3[C@H](C)CC(=O)[C@@]132 2356792728 KCCLORXIQMQLHI-MTDNKHLASA-N 304.434 2.039 0 1 DEAF CS/C=C/C(=O)NCCCCNC(=O)Cc1ccccc1 38927058 HHDWASZUEPJCND-FMIVXFBMSA-N 306.431 2.118 0 1 DEAF biogenic,in-vitro C[C@]12CC(=O)[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@H]1CC(=N)N2 138914434 LLAKESJIQFAQJA-POJKXJFTSA-N 304.434 2.498 0 1 DEAF CCCCNC(=O)[C@]1(C)CCC(=O)N1CCOc1ccccc1 199397899 SHVVAKBAQWRLEV-SFHVURJKSA-N 318.417 2.363 0 3 DEAF CCCC(=O)NCCc1ccc2[nH]cc(CCNC(C)=O)c2c1 89456147 OYBADESTXHMBMD-UHFFFAOYSA-N 315.417 2.305 0 1 DEAF NC(=O)C[S@@](=O)Cc1ccccc1Oc1ccc(F)cc1 84713261 ZDTPHEJLUZSLGU-OAQYLSRUSA-N 307.346 2.352 0 1 DEAF O=C(O)c1ccc(N[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)cc1 96939189 ANJUDBNUALUEKJ-NEBZKDRISA-N 318.373 2.028 0 1 DEAF COc1cc(C=O)c(OCc2cncc(-c3ccn(C)n3)c2)cn1 146050776 MVYFZULSOHSKNB-UHFFFAOYSA-N 324.340 2.277 0 1 DEAF N=C(N)c1ccc(-c2cccc(-c3ccc(C(=N)N)nc3)c2)cn1 96908130 FLPCAAHFNNEVEM-UHFFFAOYSA-N 316.368 2.379 0 1 DEAF COc1cc2c3c(c1)O[C@](C)(C(C)(C)n1cncn1)[C@@H](C2)C3=O 587433609 ZOFSXMBCALZEOA-SJCJKPOMSA-N 313.357 2.228 0 1 DEAF C[C@]1(c2nc3cc(N)ncc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173561 DYRLCSAUXYVMOK-MRXNPFEDSA-N 312.304 2.308 0 1 DEAF N=c1[nH]c2nc(C3(c4cccc(Cl)n4)CC3)nc-2c(Cl)[nH]1 587084510 ODUJWQOOYFISCU-UHFFFAOYSA-N 321.171 2.499 0 1 DEAF O=C(N1CCSCC1)n1ncc2ccc(Cl)cc2c1=O 587653578 JKRHJIWHIQTZLA-UHFFFAOYSA-N 309.778 2.067 0 1 DEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(=O)O)N1 587832494 YZEYSTXKMZATTL-QTTZVWFDSA-N 302.143 2.422 0 1 DEAF CCOC(=O)[C@H]1CSC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587416005 ZZUABBRFGYIPEM-BZNIZROVSA-N 321.398 2.207 0 1 DEAF C[C@@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)[C@]5(O)C[C@@]43CO5)[C@@H]1CC(=O)C2 685935951 ONICYSBMOZSVKS-POOOGCIESA-N 320.429 2.268 0 1 DEAF biogenic,in-vitro COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2CC[C@@H](C2)[C@@H]1CNC(C)=O 1772598607 QHWUCVFOOKJRNN-LLXPTAGJSA-N 314.385 2.067 0 1 DEAF CC(C)=C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N[C@H](C)C(=O)N21 205856210 AORFJRDEHPKMGH-HFBAOOFYSA-N 323.396 2.447 0 3 DEAF Cc1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1 13835543 VVISVMDMFZVYMH-GXTWGEPZSA-N 311.389 2.272 0 1 DEAF in-vivo CC(=O)N1[C@H]2CN(C)C[C@H]1C2c1ccc(Br)cc1 100084210 JGMYORAZLUMVBN-STQMWFEESA-N 309.207 2.077 0 1 DEAF CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccs2)NC(=O)N1 103170701 MGDFNBYHCVCIJR-ZDUSSCGKSA-N 314.370 2.410 0 1 DEAF CC(=O)c1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1O 116342723 LVXCCGGMWXAAQM-UHFFFAOYSA-N 302.334 2.465 0 1 DEAF CC[C@@]12C[C@H]3CC[C@@]45N(CC[C@@]4(O)c4ccccc4N5[C@H]3O1)C2 2356804338 ABVZAIXFWDNWHU-DTBDJWGBSA-N 312.413 2.415 0 1 DEAF COC1=C(O)[C@H](O)C=C2O[C@H](c3ccc(OC)c(O)c3)C=C[C@H]21 2356853604 RHUBFJBICMMZLK-RTXFEEFZSA-N 318.325 2.319 0 1 DEAF Cc1cccc(OC[C@H](O)CNCCOc2ccccc2)c1 33967687 YRJCAAODCOVEOF-MRXNPFEDSA-N 301.386 2.403 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@@H]2CCCCN2C1 39285482 XVILTQQTMCWFOP-QWRGUYRKSA-N 323.824 2.287 0 1 DEAF CNCc1ccc(-n2cc3cc(Cl)cc(C(N)=O)c3n2)cc1 45365950 RRHIPMGZRDBDIQ-UHFFFAOYSA-N 314.776 2.497 0 1 DEAF O=C(O)c1cn(CCO)c2ccc(-c3cccs3)cc2c1=O 84690460 RBFRPLPGECNYMA-UHFFFAOYSA-N 315.350 2.421 0 1 DEAF COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)CC[C@H]3O 238732423 VSWBKQFFEPLVJX-SNVBAGLBSA-N 316.309 2.356 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@H]1CNC=O)O2 587385108 BNLKBFBOIGCSBC-SJCJKPOMSA-N 302.374 2.217 0 1 DEAF N=c1[nH]cc2nc(-c3cnc(Cc4ccccc4)s3)nc-2[nH]1 587022129 VBZRADWSTPWXLW-UHFFFAOYSA-N 308.370 2.431 0 1 DEAF COC(=O)c1ccc2nc(-c3cc(N)cc(C(=O)O)c3)[nH]c2c1 587250013 WGENBGMVVJZZMN-UHFFFAOYSA-N 311.297 2.297 0 1 DEAF COc1cc2c(c3oc(=O)ccc13)[C@@H](OC)[C@H](O)C(C)(C)O2 15263497 NACAFQOYZHTCHZ-CABCVRRESA-N 306.314 2.021 0 1 DEAF endogenous,in-man CC(=O)S[C@@H](C)C(=O)N1Cc2ccccc2C[C@]1(C)C(=O)O 27871255 VMOXTPQKGHEVEK-MGPLVRAMSA-N 321.398 2.083 0 1 DEAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccn3)cc21 26254687 DLCUWEWHASVWBA-UHFFFAOYSA-N 301.277 2.044 0 1 DEAF COc1cc2c3c(c1OC)C1=CC[C@H](O)CC=C(O1)[C@H]3NCC2 15212411 BUZBSXYAGNQBAZ-APPDUMDISA-N 315.369 2.300 0 1 DEAF biogenic Cc1ccccc1CNC(=O)c1cc(-c2ccnc(N)n2)c[nH]1 71788623 ONLJPNLGUILABI-UHFFFAOYSA-N 307.357 2.292 0 1 DEAF Cc1[nH]ncc1-c1nc(N[C@@H]2CCNC2)c2sccc2n1 149475628 SOGUUUWAKMZIBD-SECBINFHSA-N 300.391 2.164 0 1 DEAF CC(C)c1csc(NC(=O)[C@@H]2NNC(=O)[C@@H]3CCCC[C@@H]32)n1 618013188 MCVVPZKASLRPJT-HOSYDEDBSA-N 322.434 2.014 0 1 DEAF O=c1[nH]nc2[nH]c(-c3ccc4c(c3)OCO4)nc3cccc1c32 299861591 LPSYLWPVZOQCNT-UHFFFAOYSA-N 306.281 2.195 0 1 DEAF Oc1nc(S)nc2[nH]c(C(C[C@H]3CCCN3)=C(F)F)nc12 587089046 WNUWZTBRKBZCRX-RXMQYKEDSA-N 313.333 2.097 0 1 DEAF Oc1cc(O)nc(SCc2nc3cc(Cl)cnc3[nH]2)n1 586967291 WNHJCDDXVLGNAB-UHFFFAOYSA-N 309.738 2.105 0 1 DEAF COc1cc(-c2nc3ccc(CCO)cc3[nH]2)cc(OC)c1O 587786487 URGRLKPFLUYGCI-UHFFFAOYSA-N 314.341 2.488 0 1 DEAF Cc1cc(F)c2[nH]c([C@@H](CC(N)=O)NC(=O)CC(C)C)nc2c1 587204926 UYYNNXNIQWXWNR-GFCCVEGCSA-N 320.368 2.089 0 1 DEAF CCC[C@@]1(CO)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962731740 UBLOPSQCXQCZAQ-JSGCOSHPSA-N 301.308 2.320 0 1 DEAF COc1cc(O)ccc1[C@H]1COc2cc(O)cc(O)c2C1=O 5999177 VODZWHSRITUHNI-LLVKDONJSA-N 302.282 2.171 0 1 DEAF endogenous,in-man CCO[C@H]1OC(C(N)=O)=C[C@@H](C2CCCCC2)[C@@H]1CCCO 13656403 BDHKBJOWVLQPMI-ZQIUZPCESA-N 311.422 2.334 0 3 DEAF COc1ccc([C@@H]2Oc3cc(OC)ccc3[C@H](O)[C@@H]2O)cc1 14727938 DROLZNWFTXNVAI-ULQDDVLXSA-N 302.326 2.232 0 1 DEAF biogenic O=S(=O)(/C=C/CS(=O)(=O)c1ccccc1)c1ccccc1 1617488 RSTGVZDDFHPCLL-KPKJPENVSA-N 322.407 2.448 0 1 DEAF COC(=O)[C@@H](OC(=O)N(C)CCc1ccccc1)C(F)(F)F 205122332 IWEIHTZCUXXTIT-LLVKDONJSA-N 319.279 2.401 0 1 DEAF CCOC(=O)C1=C(C(F)(F)F)NC(=O)N[C@@H]1c1ccsc1 1857566044 OQOPTLFZTNULIZ-MRVPVSSYSA-N 320.292 2.482 0 1 DEAF CCn1cnc2c(Nc3cccc(F)c3)nc(NCCN)nc21 28014413 WADPIXLSLDNKJV-UHFFFAOYSA-N 315.356 2.100 0 1 DEAF CC(C)CN(Cc1ccc(O)c(C(=O)O)c1)Cc1cnn(C)c1 55392831 UAQGVIKQZUOTTA-UHFFFAOYSA-N 317.389 2.482 0 1 DEAF C[C@@H](N)CC(=O)NCCCCc1ccc(CCCCN)s1 28652631 NNQGIIJDDHEYLH-CYBMUJFWSA-N 311.495 2.206 0 1 DEAF O=c1c2ccc(Cl)cc2nnn1CCCCn1ccnc1 26388624 WKPSIDPOWNLFAK-UHFFFAOYSA-N 303.753 2.122 0 1 DEAF COc1cccc(Cn2cc(C3=CCN(CCO)CC3)cn2)c1 67714075 FILJCRFRFDPARB-UHFFFAOYSA-N 313.401 2.021 0 1 DEAF CCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O 34609958 WAINREHATCVFJU-UHFFFAOYSA-N 320.301 2.383 0 1 DEAF CCCCc1nc2nc(N3C[C@H](C)O[C@H](C)C3)ccc2[nH]c1=O 82231596 ZDKFJENMLWGRQC-TXEJJXNPSA-N 316.405 2.274 0 1 DEAF CO[C@H]1C(=O)N(c2ncc(C#Cc3ccccc3)cn2)CC1(C)C 145065879 FDPZXSSSWMDIMG-INIZCTEOSA-N 321.380 2.264 0 1 DEAF O=C(NCc1ccco1)[C@H]1CC[C@@H]2[C@@H](CCN2C2CCC2)O1 96187280 DDTXNYFCAHAVBT-BZUAXINKSA-N 304.390 2.070 0 1 DEAF CC(=O)SC[C@H](C)C(=O)N1C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)O 261094897 FDPJYNQIWCWYSE-BQUFFADESA-N 313.419 2.004 0 1 DEAF Cc1ccc(N2C[C@H]3CCN(Cc4ccncc4)C[C@@H]3C2)nn1 299842350 MVGPSHIEWDVSQS-IAGOWNOFSA-N 309.417 2.138 0 1 DEAF Oc1ccc(C2(c3nc4ccc(-n5cnnn5)cc4[nH]3)CC2)cc1 586899455 XKGFVOUSAWVXLV-UHFFFAOYSA-N 318.340 2.324 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3c1ccc(=O)n3C)O2 587397497 BBPVKEBSTSMVFS-LJQANCHMSA-N 324.380 2.473 0 1 DEAF Cc1cncc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c12 586961478 JHXYUGQQFWXWLS-SSDOTTSWSA-N 302.363 2.197 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn(CCO)c1C)O2 587388954 CHJVDFYMWHBGTH-OAHLLOKOSA-N 315.373 2.089 0 1 DEAF CC[C@@H](C)c1nc2nc(N3CCC[C@H](CO)C3)ccc2[nH]c1=O 19134801 NOOUSUVLSOJUIE-NEPJUHHUSA-N 316.405 2.040 0 1 DEAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c(Cl)cccc32)CCN1 205473647 JSTNBKVECVAHEM-GFCCVEGCSA-N 321.852 2.258 0 1 DEAF Cc1ccc(-n2c(=O)cc(N3C[C@@H](C)C[C@H](C)C3)[nH]c2=O)cc1 252658 DKBBPXLGDDSLNA-KBPBESRZSA-N 313.401 2.317 0 3 DEAF CC(C)CCn1cnc([C@@H](Cc2ccc(N)nc2)C(=O)O)c1 3817778 FUZLEHIZFGSVSF-CYBMUJFWSA-N 302.378 2.317 0 1 DEAF CC(=O)O[C@@H]1CCN2CCC[C@@H]3C(=O)C[C@H]4C[C@H](C)C[C@]32[C@@H]41 2356392635 KHPXQJZHVIQFTG-BCAFQQORSA-N 305.418 2.408 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@H]1CN2C 100808320 KAVKRBZLNSOOJY-RBZYPMLTSA-N 323.824 2.143 0 1 DEAF CCC[C@@H](C)Oc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)O1 27214821 ALLVIYXPTATQST-WOPDTQHZSA-N 306.366 2.064 0 1 DEAF COC(=O)[C@@H]1[C@@H](OC(=O)Nc2ccccc2)C[C@H]2CC[C@H]1N2C 100655101 BBRZZTAAAPVISM-KBXIAJHMSA-N 318.373 2.259 0 1 DEAF CN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1 84466401 KOHHGIMNTRTWRH-KBPBESRZSA-N 308.447 2.061 0 1 DEAF COc1ccc(OC)c(-c2nc3cc(N)ncc3[nH]2)c1OC 587927813 UZOOSLXFHBLHCZ-UHFFFAOYSA-N 300.318 2.233 0 1 DEAF COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(OC)nc3[nH]1)C2 587246205 DQRHDZHLWVNRHD-SFHVURJKSA-N 324.384 2.318 0 1 DEAF COc1ccc(/C=C/Cc2nc3cnnc(O)c3[nH]2)c(OC)c1 587929358 NYLCKTIGGWKVCA-ONEGZZNKSA-N 312.329 2.332 0 1 DEAF Nc1ncc(Cl)cc1[C@H]1NCCc2c(C(=O)O)cccc21 963125763 UAKHVJRODXRARQ-ZDUSSCGKSA-N 303.749 2.251 0 1 DEAF CCc1cccc(CC)c1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 2463078 QMLQHGXYAKEYNT-CHWSQXEVSA-N 324.471 2.492 0 1 DEAF COc1cc(/C=C\C(=O)N2CCCCC2=O)cc(OC)c1OC 7998042 HPXUNEGPCPQBQY-FPLPWBNLSA-N 319.357 2.265 0 1 DEAF Nc1cc([C@H]2CCCNC2)nc2c(-c3cccc(O)c3)cnn12 66111789 RWSPFDBBGIBPIF-LBPRGKRZSA-N 309.373 2.151 0 1 DEAF CCOc1ccccc1-c1nc(C(=O)NCC(=O)O)cs1 82072048 MZDRRULQPXMKSG-UHFFFAOYSA-N 306.343 2.023 0 1 DEAF CNC(=O)c1ccc2c(c1)/C(=C\c1ccc3cn[nH]c3c1)C(=O)N2 96273712 MDYWOSMFBZFSBX-MKMNVTDBSA-N 318.336 2.415 0 1 DEAF Nc1nc2c3ccccc3nc(Cc3ccc4c(c3)OCO4)n2n1 98209469 GPDFQUXFCMBYJK-UHFFFAOYSA-N 319.324 2.179 0 1 DEAF in-vitro Cc1cccc(CN2C[C@H]3CN(C4CCOCC4)C[C@@H]3C2=O)c1 299843289 PWFIHTCYOQPYEE-AEFFLSMTSA-N 314.429 2.064 0 1 DEAF CN(C)CCOc1ccc2nc(CCOCC3CC3)[nH]c2c1 587783542 UULPHAGDIBXURU-UHFFFAOYSA-N 303.406 2.472 0 1 DEAF Nc1ccc(-c2ccc3nc(C[C@@H]4COCCO4)[nH]c3c2)cc1N 586910540 QSRURYOFZZKPEX-CYBMUJFWSA-N 324.384 2.352 0 1 DEAF COC(=O)c1ccnc2[nH]c(/C=C\C(=O)Nc3ccccc3)nc12 587245340 WBXUEOYUXJCOBN-FPLPWBNLSA-N 322.324 2.396 0 1 DEAF NC(=O)c1ccc2nc(-c3cc(N)nc4ccccc34)[nH]c2c1 587253150 AUPZQAFGICMLOK-UHFFFAOYSA-N 303.325 2.459 0 1 DEAF COCC(=O)Cc1nc2ccc(Br)c(F)c2[nH]1 587563560 UOAUUAIAMRMHHB-UHFFFAOYSA-N 301.115 2.223 0 1 DEAF CCCc1c(O)ccc2c1O[C@](C)(c1nonc1N)CC2=O 587473422 UQWHCJPJQDLWHP-HNNXBMFYSA-N 303.318 2.191 0 1 DEAF NCCOCCOCCc1nc2cc(Cl)c(F)c(F)c2[nH]1 587245956 IJWDEPYOGCVHGF-UHFFFAOYSA-N 319.739 2.029 0 1 DEAF COC(=O)[C@@H](C)NC(=O)c1cc(-c2ccccc2)sc1N 1772644030 VTGRBPMOQTZXAO-SECBINFHSA-N 304.371 2.289 0 1 DEAF O=C(O)C[C@@H]1CC(c2ccc(OCC3CCNCC3)cc2)=NO1 13760790 UTJCVIZXVOTCDJ-HNNXBMFYSA-N 318.373 2.033 0 1 DEAF C[C@@H]1C[C@@H](NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)CC(C)(C)C1 169688138 GDYZQHMAUYZCAF-FAYOZSNISA-N 309.406 2.196 0 1 DEAF CC[C@H](C)[C@@H](C(=O)OCc1ccccc1)[N@]1C[C@@H]1C(=O)OC 1857546966 KISPSGAZUSAHKJ-WLLUSJSYSA-N 305.374 2.002 0 1 DEAF CCCN(CCOC)c1ccc2[nH]c(=O)c(CC(C)C)nc2n1 2497890 GMQNFPBWMUOSQJ-UHFFFAOYSA-N 318.421 2.379 0 1 DEAF O=C(Nc1nccs1)[C@H]1C(=O)N2CCCc3cc(F)cc1c32 100658641 UJXVJWUETVSPES-NSHDSACASA-N 317.345 2.297 0 1 DEAF CCNCCCNCCCNCCCNCC1CCCCC1 26576446 JKSHBYHNORGFSC-UHFFFAOYSA-N 312.546 2.115 0 1 DEAF Cc1cccc(CN2C[C@H]3C[C@H]2C(=O)N(C)c2ccccc2O3)n1 2356561045 NPKSZXOMUCGXLP-WBVHZDCISA-N 323.396 2.388 0 1 DEAF COC(OC)[C@H]1OC(C)(C)O[C@@H]1Cc1cnc2ccccc2n1 28817343 LVWCNTGHYMPCJG-CABCVRRESA-N 318.373 2.311 0 1 DEAF CC1(C)C=C(C(=O)NCCCNCc2ccsc2)C(C)(C)N1 40641531 AFMCIEBFOKWJTQ-UHFFFAOYSA-N 321.490 2.431 0 1 DEAF COc1ccc(-c2c3cc4c(cc3cc(=O)n2N)OCO4)cc1 45356705 BNKGRGSYPOHWKB-UHFFFAOYSA-N 310.309 2.120 0 1 DEAF O=C1OC[C@H](Cc2cccc(O)c2)[C@H]1[C@@H](O)c1cccc(O)c1 40897283 NRAPUSPCLWHFAN-JQFCIGGWSA-N 314.337 2.163 0 1 DEAF endogenous,in-man CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCNCC2 40430560 DIZZADVCOPMWQC-UHFFFAOYSA-N 316.426 2.200 0 1 DEAF CC(C)OC(=O)c1ncn2c1CN(C)C(=O)c1c(F)cccc1-2 95595398 HPSKCHKLLZVTJK-UHFFFAOYSA-N 317.320 2.162 0 1 DEAF Cn1ccnc1C(=O)N1CCO[C@H](Cc2ccc(Cl)cc2)C1 299851119 XYMUUIBWMVSITI-CQSZACIVSA-N 319.792 2.157 0 1 DEAF COc1ccccc1CC(=O)c1nc2cc(C(N)=O)ccc2[nH]1 587932175 VGQSVDMTCXVNNE-UHFFFAOYSA-N 309.325 2.096 0 1 DEAF O=[S@@](Cc1nc2cncc(Br)c2[nH]1)CC1CC1 586960990 ZBFNAXSIXGKDTN-QGZVFWFLSA-N 314.208 2.379 0 1 DEAF O=C1COc2cc3[nH]c([C@@H]4C[C@@H](O)c5ccccc54)nc3cc2N1 586901815 IKSWXDXTOPOGCH-IAQYHMDHSA-N 321.336 2.463 0 1 DEAF CCS(=O)(=O)c1ccc2nc(CCOCC3CC3)[nH]c2c1 587783550 UXOOQBZSBUDCKR-UHFFFAOYSA-N 308.403 2.326 0 1 DEAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3nccc(N)c3[nH]2)cc1 587783818 ASDBZJCBJAAPRL-RYUDHWBXSA-N 308.341 2.484 0 1 DEAF OC[C@H](O)[C@@H](O)c1nc2ccc(Sc3ccccc3)cc2[nH]1 586892739 VQGSBHUZRSPXGQ-LSDHHAIUSA-N 316.382 2.101 0 1 DEAF CCOC(=O)N1CCc2cc(OC)c(OC)c3c2[C@@H]1CC3=O 5830113 JGYRDCDLJVCFQP-JTQLQIEISA-N 305.330 2.346 0 1 DEAF CC(C)NC1=NS(=O)(=O)c2cc(Cl)c(Cl)cc2N1 13648636 IYXFBLABOZUIDN-UHFFFAOYSA-N 308.190 2.462 0 1 DEAF NC1=NC[C@H](Cc2ccc(O)cc2)N1CCc1cccc(F)c1 13662165 HGIXOWRTMNJUDI-INIZCTEOSA-N 313.376 2.315 0 3 DEAF Nc1ccc([C@@H]2NN=C(S)Cc3cc4c(cc32)OCO4)cc1 27523915 CYHFKTKHTSRTFW-INIZCTEOSA-N 313.382 2.476 0 1 DEAF COc1cnc2nc(-c3ccc([S@](C)=O)cc3OC)[nH]c2c1 26295693 IPCQRXAANJQFOM-JOCHJYFZSA-N 317.370 2.380 0 1 DEAF c1ccc(OC[C@@H]2CC[C@@H]3CN(c4ncccn4)CCN3C2)cc1 27856291 IAMSHZCIGNPBQZ-IAGOWNOFSA-N 324.428 2.456 0 1 DEAF COC(=O)c1c(C)nc2c(c1N)c1ccccc1n2C(=O)OC 29559596 BSZIGVODBMPKAH-UHFFFAOYSA-N 313.313 2.481 0 1 DEAF CCCNC(=O)[C@]1(C)CCCN(C(=O)c2c(C)noc2C)C1 61930356 JBGQUYGJSWHMAA-MRXNPFEDSA-N 307.394 2.060 0 3 DEAF Cc1nc([C@@H](C)Nc2ncnc3c2CCNCC3)c(C)s1 72438396 AGVIAYCMDULWGS-SECBINFHSA-N 303.435 2.411 0 1 DEAF COc1ccc(C2=NN(CN3CCCCC3)C(=O)CC2)cc1 49803372 FYPLUPZAOHVTIU-UHFFFAOYSA-N 301.390 2.465 0 1 DEAF C#Cc1ccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1 142206468 XYZMQGQDCDCBRQ-CQSZACIVSA-N 318.384 2.049 0 1 DEAF Cc1ccc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)cc1 587561693 VCTQYPJNDQSOEB-UHFFFAOYSA-N 311.297 2.039 0 1 DEAF O=C(O)[C@H]1[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)[C@H]1C(=O)O 587970596 LAVQRLPWKXXPIM-PSVAKVPMSA-N 314.219 2.081 0 1 DEAF O=C(c1n[nH]cc1Cl)n1ncc2ccc(Cl)cc2c1=O 587651048 AEAJGHJWCABELD-UHFFFAOYSA-N 309.112 2.115 0 1 DEAF O=C(O)[C@H]1C(c2nc3cccc(C(F)(F)F)c3[nH]2)[C@@H]1C(=O)O 587971262 XONAKPLAMIADEV-YUMQZZPRSA-N 314.219 2.081 0 1 DEAF NC(=O)c1cccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c12 587044364 UNGHCHFGKGGDLM-UHFFFAOYSA-N 324.365 2.373 0 1 DEAF CCCc1c(O)ccc2c1O[C@@](C)(C(=O)C(=O)OCC)CC2=O 587476887 BIPTWQKNOLXWCB-QGZVFWFLSA-N 320.341 2.201 0 1 DEAF CCO[C@@H](C)c1nc(C)c(-c2nc3c[nH]c(=N)[nH]c-3n2)s1 587013832 CMDNLFNYKOMMGJ-ZETCQYMHSA-N 304.379 2.246 0 1 DEAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(OC)ncc3[nH]1)C2 587247384 QRBDYNMAMVWNSH-GOSISDBHSA-N 324.384 2.318 0 1 DEAF CCCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)cc1 169317322 WNRHOEKBKOZPEW-CQSZACIVSA-N 323.437 2.346 0 1 DEAF N[C@H](COCc1ccc(Br)cc1)Cc1c[nH]cn1 13796541 LTKZWDKJUHANCP-LBPRGKRZSA-N 310.195 2.259 0 1 DEAF CC[C@@]1(c2ccccc2C)C(=O)N(C(=O)OC)N1C(=O)OC 15924754 BISVJFXFICDRKQ-OAHLLOKOSA-N 306.318 2.192 0 3 DEAF CC(=O)c1c(N2CCOCC2)nc2c(F)cc(F)cc2c1O 1857667928 LTEOVFRLEZWQNT-UHFFFAOYSA-N 308.284 2.258 0 1 DEAF CCOC(=O)c1cn2c3c(nc(O)c2n1)-c1ccc(F)cc1C3 21036 CZLVQJFVEXNREL-UHFFFAOYSA-N 313.288 2.322 0 1 DEAF CCCCCCOc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)O1 27303547 SUXOEXDKWQPOGO-STQMWFEESA-N 320.393 2.455 0 1 DEAF CC(C)(C(=O)N[C@@H]1[C@H]2C[C@@H]3C[C@@H]1C[C@](O)(C2)C3)N1CCCCC1 101071708 QHTIJRCYQOYDKG-RSZFRGPISA-N 320.477 2.307 0 1 DEAF C[C@]12C=CC(=O)N[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](C(N)=O)CC[C@@H]12 40676743 BLXUFWFNFRBFNQ-GGNCVXHSSA-N 316.445 2.385 0 1 DEAF CN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@H]2[C@@H](O3)C(=O)CC[C@H]21 49036059 VRIULMSJRSWRDW-JBYDNAENSA-N 313.397 2.482 0 1 DEAF C[C@]12C[C@@H](O)[C@H]3[C@@H](CC(=O)[C@@]4(O)CCCC[C@]34C)[C@@H]1CC[C@@H]2O 238734589 YZAUWAJUMSUXFZ-LZPUMUNXSA-N 322.445 2.045 0 1 DEAF O=C(N[C@@H]1C[C@H](c2nn[nH]n2)c2ccccc21)c1cccc(F)c1 621430161 AVOXPOBGAAXINB-LSDHHAIUSA-N 323.331 2.346 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC1OCCO1)(C1CC1)O2 587407752 DYHBOCOJVXVBRC-QGZVFWFLSA-N 303.358 2.454 0 1 DEAF CN(C)C(=O)Cc1nc2cc(F)cc(Br)c2[nH]1 587196965 DQJIKKDFGXLYLW-UHFFFAOYSA-N 300.131 2.095 0 1 DEAF COC(=O)C(=O)C[C@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1 587400749 SSGWWPANVDGLPK-KRWDZBQOSA-N 319.357 2.069 0 1 DEAF CCS(=O)(=O)c1ccccc1-c1nc2cc(OC)ncc2[nH]1 586923109 YOPPQLQUYABYRC-UHFFFAOYSA-N 317.370 2.427 0 1 DEAF Oc1nc(O)c2ccc(C(F)(F)[C@@H](F)C(F)(F)F)nc2n1 587369124 WBCTUBZRQSMEMN-SSDOTTSWSA-N 313.157 2.428 0 1 DEAF COC(=O)[C@@H]1CC(OC)=C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587402543 FCLZGXVCVQJCJW-YVEFUNNKSA-N 317.341 2.004 0 1 DEAF COc1ccc(C=O)c(-c2nc3c(OC)nccc3[nH]2)c1OC 587787186 RATHOCSYITXIMP-UHFFFAOYSA-N 313.313 2.463 0 1 DEAF Cc1cncc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c12 586961480 JHXYUGQQFWXWLS-ZETCQYMHSA-N 302.363 2.197 0 1 DEAF C=C1Nc2c(Br)c(O)nn2C(C)=C1CCC(=O)O 957569329 JQTPTEKIZCGCRW-UHFFFAOYSA-N 314.139 2.386 0 1 DEAF CN1CCC[C@@H]1[C@@H]1CCCC[C@@]12c1nn(C)cc1CCN2C 963953658 BYUICDRKWMQVOC-JZXOWHBKSA-N 302.466 2.388 0 1 DEAF O[C@@H](Cn1ccnc1)c1ccc(I)cc1 1857633620 DBDZNNAJCCTVIA-NSHDSACASA-N 314.126 2.221 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N(C)C2 12356053 RQOGVFZHGMQLBX-FZQKWOKYSA-N 323.824 2.143 0 1 DEAF CC(=O)N1CCc2c(c(=Nc3ccccc3)[nH]n2CC2CC2)C1 1857761381 KMZUZVOMPHYZRW-UHFFFAOYSA-N 310.401 2.363 0 1 DEAF O=C(Cc1ccc(O)cc1)N1CCCC[C@@H]1CN1CCCC1 13861054 ZXDHAKBZZDCMGU-MRXNPFEDSA-N 302.418 2.412 0 1 DEAF CN(C)CCn1nc(N)c2nc3cc(C(F)(F)F)ccc3nc21 1860050 PMHIGNGCXWUSEW-UHFFFAOYSA-N 324.310 2.142 0 1 DEAF CC(=O)O[C@@H]1CC(C)=CC[C@H](O)C(C)=C[C@@H]2OC(=O)[C@@H](C)[C@@H]21 2356391622 VVXSXOYENXUNDD-HVQZGBDUSA-N 308.374 2.143 0 1 DEAF Cc1noc(C)c1-c1nc(N2CCNCC2)c2ccccc2n1 4267169 UIDLKYJNVBZCHJ-UHFFFAOYSA-N 309.373 2.311 0 1 DEAF CC(C)(C)OC(=O)COc1ccc2c(c1)[C@H](O)[C@H](N)CCC2 26649682 MBXKGJLQPDURPE-ZBFHGGJFSA-N 307.390 2.104 0 1 DEAF Oc1cccc(-c2nc(N3CCOCC3)c3cccnc3n2)c1 103255555 BAUJGAAVCKPEHQ-UHFFFAOYSA-N 308.341 2.234 0 1 DEAF C/C(=N\NS(=O)(=O)c1ccccc1)c1nc2ccccc2[nH]1 17372208 YPILXUDUKWSLRQ-WOJGMQOQSA-N 314.370 2.265 0 1 DEAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@@H]2c1ccc(Cl)cc1 71332792 JTURMADTTUEYJL-CZUORRHYSA-N 322.744 2.444 0 1 DEAF CC[C@H](C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C(C)OC=C3[C@@H]12 14594824 MZMGICPQNSXAGE-MHDFIVLYSA-N 316.353 2.477 0 1 DEAF biogenic COc1ccc([C@H]2c3ccccc3O[C@@H]3NC(=O)N=C(N)[C@H]32)cc1 195387989 DJGVYKDMNFHZCZ-UXLLHSPISA-N 323.352 2.242 0 1 DEAF COc1cc2c(cc1OC)[C@H]1[C@H](CC=C3CCN(C)[C@@H]31)O[C@H]2O 238747420 VHYYSQODIQWPDO-XDKFSHSGSA-N 317.385 2.211 0 1 DEAF O=C1N=NC(C(=O)N(Cc2cccc(F)c2)C[C@H]2CCCO2)=N1 618012489 LZVXTZYANACMLU-GFCCVEGCSA-N 318.308 2.318 0 1 DEAF Nc1ncnc2[nH]c(-c3cc(Br)cc(C=O)c3)nc12 586982648 NJSJTWSHMOPZSC-UHFFFAOYSA-N 318.134 2.177 0 1 DEAF Nc1cc(F)c(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1N 587136102 BMHUWGIHGISHNM-CYBMUJFWSA-N 300.297 2.257 0 1 DEAF COC(=O)c1ccc2nc(Cc3cc(N)ccc3F)[nH]c2n1 587142239 PAFVBYOOLOXJDW-UHFFFAOYSA-N 300.293 2.057 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1-c1cc(O)nc(O)n1 587872410 XIPGNBPXJRGNNP-UHFFFAOYSA-N 316.292 2.278 0 1 DEAF OCc1cccc(-c2nc3nc(Br)c[nH]c-3n2)c1 586894974 IYXMILAFOUWAPO-UHFFFAOYSA-N 305.135 2.226 0 1 DEAF NC(=O)c1ccc2nc(CCOc3ccc(C=O)cc3)[nH]c2c1 587566309 FZJZETQWWNOUGN-UHFFFAOYSA-N 309.325 2.096 0 1 DEAF COCCn1nc(C)c([C@@]2(C)NCCc3ccc(O)cc32)c1C 963328197 DTFWIGAFAGYKNF-SFHVURJKSA-N 315.417 2.261 0 1 DEAF CCn1ccnc1CN1CCC(CO)(C[C@@H]2CCCCO2)CC1 12299807 VLIQTGYTBCVTFE-INIZCTEOSA-N 321.465 2.437 0 1 DEAF C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)c(Br)cc2O1 13456220 LXOANXZWLVCTKO-SREIQFSDSA-N 319.126 2.422 0 1 DEAF C[S@](=O)c1ccc(C(=O)c2ccc3n2CC[C@H]3C(=O)O)cc1 25998113 ABAYTZCAEMGBIQ-VERVWZFWSA-N 317.366 2.028 0 1 DEAF COc1cc(NS(=O)(=O)C2CC2)ccc1-c1cncnc1C 114028695 WRSPITPURAGTLY-UHFFFAOYSA-N 319.386 2.365 0 1 DEAF CCC1=C(C)N[C@H](OC)C(CN2C(=O)c3ccccc3C2=O)=C1 27206550 QCJQPTOMFDPWQC-MRXNPFEDSA-N 312.369 2.469 0 1 DEAF Cc1cc(NC(=O)c2ccc3cc4n(c3c2)[C@H](C)CNC4=O)no1 117688571 YHOZDIUEFQOGII-SECBINFHSA-N 324.340 2.494 0 1 DEAF COc1ccc([C@@H](O)C(Cn2ccnc2)Cn2ccnc2)cc1 28874502 KUBUUSRJNIHSFT-QGZVFWFLSA-N 312.373 2.138 0 1 DEAF O=C(O)c1c(C[C@@H]2C(=O)Nc3ccccc32)ccc2c1OCO2 95920892 KPBCEHCDLYYWDE-NSHDSACASA-N 311.293 2.392 0 1 DEAF in-vitro CCCCOc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1 95771693 LMDKJUSJXVBPCI-UHFFFAOYSA-N 309.391 2.400 0 1 DEAF CCOC(=O)[C@H]1c2c(c3ccccc3n2C)CCN1C(=O)OC 95555451 KTLAJBVDBHGUSI-OAHLLOKOSA-N 316.357 2.407 0 1 DEAF COCCNC(=O)c1[nH]cc(C(=O)O[C@H]2C[C@H]3CC[C@H]2C3)c1C 253654733 CWXZLJAAOACKQS-OBJOEFQTSA-N 320.389 2.045 0 1 DEAF Cc1nccc2[nH]c(Cc3ccccc3NS(C)(=O)=O)nc12 586948974 NYOXEDBHBCMPSF-UHFFFAOYSA-N 316.386 2.229 0 1 DEAF CN[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1 13561248 HXNFGUJHXGRFAY-INIZCTEOSA-N 323.868 2.420 0 1 DEAF C[C@H](O)[C@@]12CN(C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1 169654714 WWJBPXXKMPCCIZ-XGAFQWQQSA-N 324.424 2.130 0 1 DEAF CCOC(=O)Nc1ccc(=NCc2ccc(OC)cc2)[nH]c1N 1857628018 SWZATAOGLHBHPO-UHFFFAOYSA-N 316.361 2.275 0 1 DEAF O=C(Nc1nccs1)[C@H]1C(=O)N2CCSc3cccc1c32 3797699 IJIVXEHFNPRYKA-JTQLQIEISA-N 317.395 2.318 0 1 DEAF CC(C)c1cc(C=O)c2c(c1O)O[C@H](O)[C@@H]1C[C@H](O)CC[C@@]21C 2356368745 NQMPCAOCQZDOHD-NZAYIMIOSA-N 320.385 2.458 0 1 DEAF CCc1nc(-c2ccc(NC(=O)N3CCN(C)CC3)cc2)no1 33257347 NVZWJUFKGDWKAC-UHFFFAOYSA-N 315.377 2.078 0 1 DEAF Cc1cccc([C@@H]2CC(=O)Cc3nc4nc(O)nc(O)c4cc32)c1 587562171 QQIFNFQWDRUTHN-LBPRGKRZSA-N 321.336 2.392 0 1 DEAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ncc[nH]c-2n1 586964062 UABKCRCPBIDYLJ-MRVPVSSYSA-N 302.363 2.352 0 1 DEAF NS(=O)(=O)c1ccc2[nH]c(-c3ccc(CN=O)cc3)nc2c1 587190816 RVNSYWSTDLZGAS-UHFFFAOYSA-N 316.342 2.144 0 1 DEAF CCOCCOCc1nc2ccnc(Br)c2[nH]1 587777576 AWZMYCMTKHJIJX-UHFFFAOYSA-N 300.156 2.274 0 1 DEAF COC(=O)[C@@H]1CSCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587415600 VKSWUDHARCUBGK-MEDUHNTESA-N 321.398 2.207 0 1 DEAF Cc1cc2c(cn1)[C@]1(CC2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963526847 OTXUZPCBTHGRMH-QFBILLFUSA-N 324.380 2.193 0 1 DEAF CC[C@@H](CO)NCCOCCOc1cc(C)ccc1Cl 1857649767 SOEOWBPQCQLJGI-ZDUSSCGKSA-N 301.814 2.404 0 1 DEAF CCc1cc(C(=O)O)c(=O)n(C)c1-c1ccc(N(C)C)cc1 1772613199 KHILKGCQTVTENO-UHFFFAOYSA-N 300.358 2.379 0 1 DEAF COC(=O)[C@@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2)no1 1857557356 XXPMMFPCOSFQBE-MRVPVSSYSA-N 308.721 2.286 0 1 DEAF Cc1cc(O[C@H]2CCOC2)cc(C(=O)Nc2ccc(F)cn2)n1 1857621277 ZLZMPUQDCRIDEN-LBPRGKRZSA-N 317.320 2.344 0 1 DEAF Cc1ccc(S(=O)(=O)NC(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1 3901047 OIVXUMQUGIRBLH-RDBSUJKOSA-N 320.414 2.195 0 1 DEAF COc1c(C)c2c(c(O)c1CSCCC(=O)O)C(=O)OC2 27897557 BUZWMDXPOUNAOE-UHFFFAOYSA-N 312.343 2.088 0 1 DEAF CN(C)[C@H]1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1 84668742 PRQMWOGCLLGXFR-CJAAZZPWSA-N 317.414 2.151 0 1 DEAF COc1cccc(NC(=O)CN(C)C(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)c1 169355758 RXBPENPWWFCZRN-WOSRLPQWSA-N 314.385 2.304 0 1 DEAF COc1cccc([C@@H]2Oc3ccc(OC)cc3[C@@H](O)C2=O)c1 169688423 PXZGUWYQNRYYMJ-WBVHZDCISA-N 300.310 2.440 0 1 DEAF Cc1ccnc2[nH]c(CNC(=O)[C@H](C)Oc3ccccc3)nc12 587223147 AFBPMYSZHPRLOH-LBPRGKRZSA-N 310.357 2.350 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H](S(C)(=O)=O)C1)O2 587407699 CGMNRCPUVYWSCW-BZNIZROVSA-N 323.414 2.268 0 1 DEAF CC[C@@H]1OC(=O)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)[C@H]1C 587452571 FEZMIKOESGVINE-UGIYMOITSA-N 302.326 2.153 0 1 DEAF CCCOc1cccc(Cc2nc3c(O)nc(O)nc3[nH]2)c1 587778570 NDSWJWCJGQTRMK-UHFFFAOYSA-N 300.318 2.144 0 1 DEAF C[C@@H](NCc1ccc(NCc2cccc(F)c2)cc1)C(N)=O 6177 HODIPNPBBMWJEC-GFCCVEGCSA-N 301.365 2.401 0 1 DEAF CC=C1C[C@H]2[C@H](OCC)Nc3cc(O)c(OC)cc3C(=O)N2C1 2356412764 AMIWECFVSMGDJK-BBRMVZONSA-N 318.373 2.350 0 1 DEAF COc1ccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3C)c(OC)c1 100809310 MWFNZIIWVLTIQV-STQMWFEESA-N 319.405 2.451 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)c1ccc(C)cc1 27725801 SGBISVZAEWIZDT-LLVKDONJSA-N 309.387 2.328 0 1 DEAF CC[C@H](O)c1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3 2356312881 MACWOJWSUDQSTJ-XPTSAGLGSA-N 320.341 2.016 0 1 DEAF COC(=O)[C@H]1Cc2c([nH]c3ncccc23)[C@@H](c2ccccc2)N1 28867480 FVPFADMVMDIVPP-HUUCEWRRSA-N 307.353 2.340 0 1 DEAF CC(C)(C)[C@@H]1C[C@H](O)[C@H]([C@H](O)C=Cc2ccccc2)C(=O)O1 2356703276 VDEPJOPRTGQGOG-UGUYLWEFSA-N 304.386 2.399 0 1 DEAF c1ccc2sc(NC3=NC[C@@]4(CN5CCC4CC5)N3)nc2c1 210824076 IXJYVLNPJZDTEH-INIZCTEOSA-N 313.430 2.132 0 1 DEAF CN(C)C(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 84597121 ZPZKWVOWBPNQFC-NOLJZWGESA-N 319.405 2.014 0 1 DEAF COC(=O)C(=O)c1c(-c2cn(C)nc2C)[nH]c2cc(F)ccc12 587635522 JJSQCGQZNRIEHA-UHFFFAOYSA-N 315.304 2.372 0 1 DEAF COc1ccc(CCCc2nc3cnnc(O)c3[nH]2)cc1OC 587925365 NKLKVQLQRFHXHS-UHFFFAOYSA-N 314.345 2.251 0 1 DEAF COc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)c(OC)c1C 587787525 KWBJHOBHFUQHHF-UHFFFAOYSA-N 318.358 2.340 0 1 DEAF CCOC(=O)c1c(-c2ccn(C)n2)[nH]c2c(C(=O)O)cccc12 587639467 XBNMSYVIJIYAFX-UHFFFAOYSA-N 313.313 2.443 0 1 DEAF CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(C[C@H](C)F)c1=O 13778209 ZBEQSWXOIWDHLX-JTQLQIEISA-N 322.384 2.312 0 1 DEAF O=C(O)[C@@H]1[C@@H](C(=O)N2CCc3ccccc32)[C@H]2C=C[C@H]1[C@H]1C[C@H]12 169300182 SAUZXUNTWRNGJU-NSIDCIDZSA-N 309.365 2.345 0 1 DEAF COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2Sc2ncccc21 1857749096 GCOLUVJOVWVQQQ-JQWIXIFHSA-N 306.387 2.252 0 1 DEAF Nc1nc(-c2cc(F)ccc2F)c(Br)c(=O)[nH]1 3653762 PPJUTIWEKWGPCG-UHFFFAOYSA-N 302.078 2.060 0 1 DEAF CCn1c(SCC(=O)NCc2ccco2)nc2cccnc21 4092857 CZTVKPWLNIRYHV-UHFFFAOYSA-N 316.386 2.453 0 3 DEAF C[C@H]1CCCC[C@H]1NC(=O)c1cc2c(s1)CS(=O)(=O)C2 4437763 SEDQBKNTBHZJJA-GXSJLCMTSA-N 313.444 2.485 0 3 DEAF O=C(O)[C@H]1[C@H]2c3ccccc3C(=O)[C@@]1(C(=O)O)c1ccccc12 104347703 PJNAHQDXNCOGAI-PMUMKWKESA-N 308.289 2.052 0 3 DEAF COc1ccccc1CCOCc1nc2ncccc2c(=O)[nH]1 58468584 NWMGGRXEIYAUBC-UHFFFAOYSA-N 311.341 2.086 0 1 DEAF O=C(N[C@H](CO)C1CCCCC1)[C@@H]1CCOc2ncsc21 223972613 COFOVKYVFIPGIV-VXGBXAGGSA-N 310.419 2.067 0 1 DEAF COc1ccc2nnc3c(C)nc(-c4cnccc4C)n3c2n1 84687720 WLARZYDGOHEBCG-UHFFFAOYSA-N 306.329 2.360 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(O)cc(O)cc1O)O2 587405368 WJUQCPGDMCDXDW-CQSZACIVSA-N 301.298 2.401 0 1 DEAF Nc1ncc(-c2nc3cc(Br)c(F)cc3[nH]2)c(O)n1 587253395 KJNXWEQOQDLCNQ-UHFFFAOYSA-N 324.113 2.209 0 1 DEAF CCOc1cc(N2CCCNCC2)cnc1Br 13703975 UGNNTIXQGYYUAP-UHFFFAOYSA-N 300.200 2.043 0 1 DEAF in-vitro O=C(c1cc(Cn2ccc3ccccc32)[nH]n1)N1CCC[C@H](O)C1 12444571 FQTGZZITSZSZSA-HNNXBMFYSA-N 324.384 2.010 0 1 DEAF CCCN1CCC(N2CCN(c3cccc(C)n3)CC2)CC1 19773582 ZPFRHELSUBWZPM-UHFFFAOYSA-N 302.466 2.386 0 1 DEAF CC(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1 169108418 VMYNMIVIUVJIHY-GFCCVEGCSA-N 322.372 2.053 0 1 DEAF c1ccc(CN[C@@H]2[C@@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3C3(OCCO3)[C@H]6[C@@H]52)cc1 169294567 QTKJASAPCAYRLB-PLQVUKJCSA-N 309.409 2.276 0 1 DEAF CC(C)CNC(=O)OCc1cn(Cc2ccc(F)cc2)nn1 203462182 PIOYMFHYTALVAG-UHFFFAOYSA-N 306.341 2.348 0 3 DEAF Nc1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c1 1857621773 YAUDKOYRVVWRKD-UHFFFAOYSA-N 313.376 2.366 0 1 DEAF CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)C(C)C 27738694 NNRWHYYSNAKJDZ-JKSUJKDBSA-N 320.433 2.041 0 1 DEAF COc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cn1 138618375 IDAKMDHTFHKJTR-UHFFFAOYSA-N 309.329 2.148 0 1 DEAF CC[C@@H]1Cc2[nH]c(=O)[nH]c(=O)c2[C@H](c2ccc(Cl)cc2)O1 199212000 PNPRNHYTFJZACN-MFKMUULPSA-N 306.749 2.157 0 3 DEAF O=C1N2Cc3ccccc3[C@H]2CS(=O)(=O)N1C1CCCC1 96020212 SWJVQHXDDPUYNR-CQSZACIVSA-N 306.387 2.251 0 3 DEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(Br)c(F)c2[nH]1 587235554 OIFBEECQKMQIRH-PHDIDXHHSA-N 312.142 2.314 0 1 DEAF CC1(C)OC(=O)C[C@H]1c1nc2cnc(C(F)(F)F)[nH]c-2n1 586911279 RBLJSVVMKRWOSM-YFKPBYRVSA-N 300.240 2.132 0 1 DEAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2c[nH]c(=N)[nH]c-2n1 587926693 LCURYXLMMDFFRG-SNVBAGLBSA-N 313.361 2.276 0 1 DEAF Cc1cncc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1C 963525323 LYXYPOMFKCAIRD-WMLDXEAASA-N 312.369 2.401 0 1 DEAF N=C(N)c1ccc2oc(C(=O)NCCCCCC(=O)O)cc2c1 13764989 GFQAPUZYDNPDIP-UHFFFAOYSA-N 317.345 2.092 0 1 DEAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1cccc(OC)n1 169368414 LIFSDZGKXFGCCE-FPQSWVDVSA-N 314.385 2.129 0 1 DEAF O=C1N[C@H](Cc2ccccc2)C(=O)[C@H]1SCc1ccco1 169693678 SQCHLYQFUCFPLQ-UKRRQHHQSA-N 301.367 2.192 0 1 DEAF CN(C1CCCCC1)S(=O)(=O)CCNC(=O)c1ccccc1 4940854 FECCDZJAIPUEFO-UHFFFAOYSA-N 324.446 2.011 0 3 DEAF CCOc1cc(C)[n+]([O-])c(-c2cc(OCC)cc(C)[n+]2[O-])c1 238809478 URJLKMZPLYJYQC-UHFFFAOYSA-N 304.346 2.035 0 1 DEAF O=c1c(O)cccn1CCCCn1cc(-c2ccccc2)nn1 103255689 MVABGRDHHNQHPX-UHFFFAOYSA-N 310.357 2.293 0 1 DEAF O=S(=O)(NCCc1ccccc1)Nc1cncc(Cl)c1 26648027 XBBPKOJBZRQTLP-UHFFFAOYSA-N 311.794 2.224 0 1 DEAF COC(=O)[C@@H]1Cc2c(n(C)c3ncccc23)[C@@H](c2ccccc2)N1 28867553 CGTODUXMJWXTBC-JKSUJKDBSA-N 321.380 2.350 0 1 DEAF O=S(=O)(c1ccccc1)C1(CCCN2CCOCC2)CCC1 28571503 LSDHSRPRRFJFNS-UHFFFAOYSA-N 323.458 2.495 0 1 DEAF CO[C@H]1CC[C@H](C(=O)Nc2ccc([C@@H]3CNCCO3)cc2)CC1 117718173 RDXXYXXWUBKOSU-UAGQMJEPSA-N 318.417 2.491 0 1 DEAF O=C(C1CC1)N1C[C@H](F)[C@H](OCc2nc3ccccc3[nH]2)C1 2356570754 VPBSZUMBUGSQLQ-SMDDNHRTSA-N 303.337 2.038 0 1 DEAF COC1=CC(=O)O[C@@](C=Cc2ccccc2)(OC)[C@H]1OC(C)=O 2356709707 REYHFHICSRTQSJ-DLBZAZTESA-N 318.325 2.061 0 1 DEAF COc1cccc(Cn2c(=O)oc3ccc(O)cc32)c1OC 64540895 QZPMKGFHOHTVBE-UHFFFAOYSA-N 301.298 2.366 0 1 DEAF CCNC(=O)c1nc(NCc2cccnc2)nc2ccsc12 49034023 WSHPWYGGKQYRRF-UHFFFAOYSA-N 313.386 2.448 0 1 DEAF COC(=O)C1=C(NCc2ccccc2)C(=O)N(c2ccccc2)C1 84712662 BOMXAMIBCNMZPZ-UHFFFAOYSA-N 322.364 2.250 0 1 DEAF N[C@@H](c1nc2c(Br)cnc(Cl)c2[nH]1)C1COC1 587255712 OHLMJAMFEAYXDR-ZCFIWIBFSA-N 317.574 2.020 0 1 DEAF Oc1ncnc2[nH]c([C@H]3CS[C@H](Cc4ccccc4)N3)nc12 587041607 NVBBOPPAEYQRMV-GHMZBOCLSA-N 313.386 2.005 0 1 DEAF Cc1c(-c2nc3c(O)nc(S)nc3[nH]2)oc2c1[C@@H](O)CCC2 586902584 CDHVEGODUFJXOT-LURJTMIESA-N 318.358 2.285 0 1 DEAF COC(=O)c1cc2[nH]c(CC[C@@H](C)CC(=O)O)nc2cc1OC 587963463 XCCBPBBQTARUJZ-SECBINFHSA-N 320.345 2.402 0 1 DEAF CCCCNc1nc(N)nc(C)c1CCCN(C)CCOC 1772607566 VDPBSLCNBPIBGQ-UHFFFAOYSA-N 309.458 2.090 0 1 DEAF C1=NN2C(c3ccccc3)=NO[C@@H]2[C@H]2C(c3ccccc3)=NO[C@H]12 5923912 WOACHLMQEODUGR-IIDMSEBBSA-N 318.336 2.425 0 1 DEAF CC(=O)[C@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(C)=O 205861419 NXDADNLLYGTHFH-MRXNPFEDSA-N 320.389 2.035 0 3 DEAF CCCCN1Cc2c(nc3cc(-c4ccco4)[nH]n3c2=O)C1=O 100496404 IAMQDHXAFJKPDX-UHFFFAOYSA-N 312.329 2.039 0 3 DEAF CCOC(=O)C1=C(C)N[C@H](SCC)N[C@@H]1c1cccc(O)c1 28827177 QLFQURJYORJXHL-ZBFHGGJFSA-N 322.430 2.500 0 1 DEAF COc1cc(CC(=O)c2cc(O)c(OC)cc2O)ccc1O 64540914 XJSKBNCITXBZGF-UHFFFAOYSA-N 304.298 2.246 0 1 DEAF CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1ccccc1 26579341 KNKXKVUFAHAVOL-ROUUACIJSA-N 322.408 2.139 0 1 DEAF COc1cc2c(cc1[C@@H]1COc3cc(O)ccc3C1=O)OCO2 14758875 DZXJXYRRENIUNP-LBPRGKRZSA-N 314.293 2.488 0 1 DEAF biogenic CC(=O)O[C@H]1C=C[C@]23CCN(C)Cc4ccc(O)c(c42)O[C@H]3C1 137511552 LBXRKDGNBSYDML-DHSIGJKJSA-N 315.369 2.118 0 1 DEAF Cc1c(C(=O)OCc2ccccc2)[n+](=O)c2ccccc2n1O 139315034 DGHKHUXAKXLMDU-UHFFFAOYSA-N 311.317 2.459 0 1 DEAF Cc1cccc(CNc2nc(N3CCN(C)CC3)ncc2C)c1 82202120 PJAUCSSPTSULGV-UHFFFAOYSA-N 311.433 2.457 0 1 DEAF COC(=O)c1cc2nc(-c3ccc(OC)nc3Cl)[nH]c2cn1 587083579 BAOQRSWDIHPXCK-UHFFFAOYSA-N 318.720 2.469 0 1 DEAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1ccncc1N 963637577 STXYFDAMJNOYFU-ZMZPIMSZSA-N 313.401 2.479 0 1 DEAF CCOC(=O)Cn1c(=O)c(-c2ccccc2N)nc2ccccc21 357848 VTVYTLIFBHYCPV-UHFFFAOYSA-N 323.352 2.209 0 3 DEAF COc1ccc([S@@](=O)Cc2ccc(C(=O)NC3CC3)o2)cc1 6895614 HJYULPNFCSBGFI-JOCHJYFZSA-N 319.382 2.488 0 3 DEAF COc1ccc(-n2ncc3cc(OC)c(OC)cc3c2=O)cc1 28756348 RLQLIDLSYFDKSN-UHFFFAOYSA-N 312.325 2.412 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@H](C)[C@@H]4[C@@H](C2)N(C)CC[C@@]341 29463973 XENDXLLQEKTAFL-YBDKPAFMSA-N 313.397 2.179 0 1 DEAF CC(=O)N1CC[C@H]2CC(=O)N(Cc3ccccc3)CC[C@H]2C1 15672970 LDWCAHMIYBVDKH-IRXDYDNUSA-N 300.402 2.294 0 1 DEAF biogenic CC(=O)Oc1cccc(C(=O)Nc2ccn3ccnc3n2)c1C 74388063 AFRAHRHXHWSAOR-UHFFFAOYSA-N 310.313 2.215 0 3 DEAF NS(=O)(=O)c1ccc(-c2nonc2Oc2ccccc2)cc1 299838848 OILMPUOTXUVFBJ-UHFFFAOYSA-N 317.326 2.176 0 1 DEAF CC(C)[C@@H](N)CN1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 299853504 LTNFALQLHNTITQ-HOTGVXAUSA-N 323.868 2.404 0 1 DEAF CC1(C)COC(c2cccc(-n3c(O)cc(C(=O)O)c3O)c2)=N1 587934578 IKDTWZQVBCCQCR-UHFFFAOYSA-N 316.313 2.142 0 1 DEAF CS(=O)(=O)/C=C\c1nc2ccc(Br)cc2[nH]1 586923268 IBCGSCCQXZXBHG-PLNGDYQASA-N 301.165 2.341 0 1 DEAF O=c1c2cc(Cl)ccc2cnn1-c1nnnn1-c1ccccc1 587652946 PHUQZRKEIVNNCO-UHFFFAOYSA-N 324.731 2.015 0 1 DEAF COc1ccc(C)cc1NCCCc1nc2cnnc(O)c2[nH]1 587229247 SQPGVXPMILQDQB-UHFFFAOYSA-N 313.361 2.420 0 1 DEAF C[C@]1([C@H]2C[C@H]3CC[C@H]2O3)N[C@H](C(=O)O)Cc2cc(F)ccc21 962925505 VMZLNROTCDHBPT-QVXJJGPISA-N 305.349 2.207 0 1 DEAF O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCCO 13644854 RUUNIFOEEDCHEV-UHFFFAOYSA-N 313.361 2.026 0 1 DEAF COCC(=O)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1ccccc1 1370487 BSEMGHWNBOAXMN-IRXDYDNUSA-N 302.418 2.335 0 1 DEAF O=C(Cn1c(=O)oc2cc(Cl)ccc21)Nc1ccccn1 223970 XLNWAEYZOZREMQ-UHFFFAOYSA-N 303.705 2.282 0 1 DEAF Cc1ccc(S(=O)(=O)NC(=O)NC[C@H]2C[C@@H]3C=C[C@H]2C3)cc1 3901048 OIVXUMQUGIRBLH-HZSPNIEDSA-N 320.414 2.195 0 1 DEAF O=c1[nH][nH]c2nc(CNCCc3ccccc3)nc3cccc1c32 59276434 ZFPCIGDKXFZGSI-UHFFFAOYSA-N 319.368 2.132 0 1 DEAF C[C@@H](CCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)n1ccnc1 26382123 DXMDRUHEUPTIEX-JTQLQIEISA-N 318.764 2.191 0 1 DEAF CC(=O)c1ccc2c(c1)[C@H](N1CCCCC1=O)[C@H](O)C(C)(C)O2 26294970 KLUMRFDKRSYNGF-IRXDYDNUSA-N 317.385 2.475 0 1 DEAF Cc1ccc2c(c1)-c1onc(C(=O)NC[C@@H]3CCCO3)c1CO2 20509838 CQMOYAQMDQCYMO-NSHDSACASA-N 314.341 2.451 0 1 DEAF COc1ccc(C2=C(O)Oc3cc(O)ccc3[C@@H]2O)c(O)c1 2356675453 WLXXVDGFMDTXNJ-HNNXBMFYSA-N 302.282 2.459 0 1 DEAF COc1cc2ncnc(-n3[nH]c4ccccc4c3=O)c2cc1OC 139686574 LOYLABSIVUCOJF-UHFFFAOYSA-N 322.324 2.279 0 1 DEAF O=S1(=O)N=C(NCC2CCCCC2)O[C@H]2CCCC[C@H]21 96273951 CKAGPMGBPYGQNC-QWHCGFSZSA-N 300.424 2.184 0 1 DEAF CCOC(=O)[C@@H](F)[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424547 ZPYHSVHLPUQDQR-RGYTYGDFSA-N 322.332 2.493 0 1 DEAF COc1c(F)cc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1F 587134204 BJXJIUOMOGDPAZ-UHFFFAOYSA-N 311.679 2.324 0 1 DEAF Nc1ncnc2[nH]c(-c3ccc(C(F)(F)F)cc3C(=O)O)nc12 587109687 SBWNTZQKPIBZSS-UHFFFAOYSA-N 323.234 2.319 0 1 DEAF COC(=O)C(C)(C)C[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442215 JAFMWVSNIXLYAI-AAEUAGOBSA-N 304.342 2.401 0 1 DEAF COC(=O)c1ccnc2[nH]c([C@@H](O)c3ccccc3Cl)nc12 587059477 RCMSRRCOCRWSTJ-LBPRGKRZSA-N 317.732 2.480 0 1 DEAF CC(=O)NC1(c2nc3nc(Cl)c[nH]c-3n2)CCC(C)CC1 587234247 IDJPQKMXCOSVTQ-UHFFFAOYSA-N 307.785 2.499 0 1 DEAF COc1ccc(Cl)c2c1CCN[C@H]2c1ccn(C)c(=O)c1 963269395 IXBVXXBBSGSRBC-INIZCTEOSA-N 304.777 2.282 0 1 DEAF Cc1[nH]ncc1-c1cc2nc([C@@H]3CCCN3C)[nH]c(=O)c2s1 145135626 PRXMEYCQWOBILD-NSHDSACASA-N 315.402 2.450 0 1 DEAF C/C=C(\C)[C@H](O)[C@H](C)/C=C\[C@H](O)[C@@H](C)c1cc(O)cc(=O)o1 13307639 FDSYJSBLPXPUKP-FIOAMLEASA-N 308.374 2.329 0 1 DEAF endogenous,in-man NC(=O)c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1 13737674 BJZMEUSWMMARSO-UHFFFAOYSA-N 322.324 2.070 0 1 DEAF C[C@@H]1C[C@@H](C)CN(C(=O)C2CCN(c3cncnc3)CC2)C1 201476805 OWYSTBIXWVHJJD-ZIAGYGMSSA-N 302.422 2.198 0 3 DEAF Cc1ccc2c(c1)N1C(=O)OC[C@H]1CCN(C(=O)C1CC1)C2 2356290463 TUSNVCKFIFAWPY-CQSZACIVSA-N 300.358 2.463 0 1 DEAF CO[C@H]1OC[C@]2(O)[C@H](OC(C)=O)[C@@H]3CC(C)(C)C[C@@H]3[C@]3(C)C[C@]132 104361664 VFJHHENNFQFTOV-CULOCNKJSA-N 324.417 2.114 0 1 DEAF in-man Nc1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1 299838215 MJFABEQIQOQHDC-UHFFFAOYSA-N 312.300 2.469 0 1 DEAF Nc1c(O)cccc1-c1[nH]c2cccc(F)c2c1[C@H](N)C(=O)O 587634872 AHSVGJFZJULPKF-AWEZNQCLSA-N 315.304 2.346 0 1 DEAF CC(C)[C@@H](c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)N(C)C 587198923 QUASEQOUVYWRIR-AWEZNQCLSA-N 324.450 2.072 0 1 DEAF COc1cc2c3c(c1)O[C@]1(C(=O)Oc4ccccc41)[C@@H](C2)C3=O 587449520 BUIJVXULSQETLI-SGTLLEGYSA-N 308.289 2.257 0 1 DEAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cnnc(O)c2[nH]1 586917334 SJKGJDVIDKWJQG-GTNSWQLSSA-N 324.340 2.275 0 1 DEAF CC[C@H](Oc1ccccc1F)c1nc2c(O)nc(N)nc2[nH]1 587156229 QUQVWSCDOFKIDC-QMMMGPOBSA-N 303.297 2.310 0 1 DEAF CCCn1cc(C(=O)NC2CCC(n3cnnc3)CC2)c(C)n1 67819219 LPTZVZAGCXFHFS-UHFFFAOYSA-N 316.409 2.107 0 1 DEAF CN1CCc2cn(C)nc2[C@]1(C)c1ccc2c(c1)OC(F)(F)O2 963954505 KZULIICSDYMSRB-HNNXBMFYSA-N 321.327 2.493 0 1 DEAF O=C(N[C@@H]1CN2CCC1CC2)c1cccc2c1OCCCC2 13451242 UXHABOFSTXDQAD-MRXNPFEDSA-N 300.402 2.226 0 1 DEAF COC(=O)/C(=C/c1ccc(OC)cc1)CCCP(=O)(O)O 1857656373 IDRGIWRMWLPKTL-ZRDIBKRKSA-N 314.274 2.210 0 1 DEAF Cc1ccc(C2=C(CC(=O)O)[C@@H](c3cccnc3)NC(=N)N2)cc1 103262488 XRSYPSMLNZJXOW-QGZVFWFLSA-N 322.368 2.445 0 1 DEAF COC(=O)COc1ccc(NC(=O)c2ccc(F)cc2)cn1 29310991 STUJFSIJLYQOCY-UHFFFAOYSA-N 304.277 2.025 0 1 DEAF Cc1cnc(NC(=O)CN2CCN(c3ccccc3)CC2)s1 84714160 UDGMKLYSEKJYPD-UHFFFAOYSA-N 316.430 2.212 0 1 DEAF CCCCC[C@@H](O)CN1CCN(C[C@H](O)CCCCC)CC1 87613282 JUYYPTTYXLFBNI-QZTJIDSGSA-N 314.514 2.486 0 1 DEAF Cc1cccc(S(=O)(=O)Oc2cccc3oc(=O)[nH]c23)c1 95605897 YQQORFBELJWBLK-UHFFFAOYSA-N 305.311 2.197 0 1 DEAF N=C(O)c1cc[n+](COCN2C=C/C(=C\N=O)C(F)=C2)cc1 141196850 HAEPWQSEVSLQIZ-KPKJPENVSA-O 305.289 2.080 0 1 DEAF Cn1nc(-c2ccc(Cl)cc2)s/c1=N\[C@@H]1CN2CC[C@H]1C2 253837932 YPZTUKIIGNIUGR-KQDATDAWSA-N 320.849 2.407 0 1 DEAF O=C(c1ccc(O)cc1)n1ncc2ccc(Cl)cc2c1=O 587652394 QULOSAIADRJNGA-UHFFFAOYSA-N 300.701 2.444 0 1 DEAF COc1cnc([C@@H]2NCCc3cc4cccc(OC)c4nc32)cn1 963036879 PDTMJHZPXIPNCV-SFHVURJKSA-N 322.368 2.277 0 1 DEAF CCOC(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)cc1 13808666 PJFBDTOAKAUQPG-GFCCVEGCSA-N 305.252 2.115 0 1 DEAF Cn1nc(C2CC2)c2ccc(N=c3[nH]nc4[nH]ccnc3-4)cc21 1857768603 ZARNJMQSBTYULB-UHFFFAOYSA-N 305.345 2.234 0 1 DEAF C[C@@H]1CC(C)(C)NC(=S)N1CC(=O)N(C)Cc1ccccc1 8829995 KHNUYXOYAXEWAK-CYBMUJFWSA-N 319.474 2.392 0 3 DEAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1cnc3ccccc3c1O)C2 100743203 ZPEDRMCLQWINAG-CHWSQXEVSA-N 311.385 2.295 0 1 DEAF CN(C)CCNCC(=O)[C@](O)(c1ccccc1)C1CCCCC1 22940508 XCNFLIZTJRYONA-IBGZPJMESA-N 318.461 2.175 0 1 DEAF CN1[C@H]2CCC[C@@H]1CC(NC(=O)c1c3ccccc3nn1C)C2 22056359 INMQDEMSQWWCSB-AGUYFDCRSA-N 312.417 2.318 0 1 DEAF CCNCc1cc(OCC)c2c3c(c(=O)[nH]c2c1)CCCN3 118735338 UTORGBHFLOVLDJ-UHFFFAOYSA-N 301.390 2.394 0 1 DEAF O=c1[nH]c2cc(Cl)ccc2c(=O)n1CCCCn1ccnc1 26382817 VWAZPNBIDHNYOO-UHFFFAOYSA-N 318.764 2.020 0 1 DEAF CCCNC(=O)[C@]1(C)CCN1C(=O)C1(c2ccccc2)CC1 61906674 QOOQMUURJRWFHP-KRWDZBQOSA-N 300.402 2.235 0 3 DEAF Cc1nc2c(cc1Cl)C(=S)N(C)C[C@H](CCN(C)C)O2 26279137 CFQSYMOQEZGXQM-JTQLQIEISA-N 313.854 2.363 0 1 DEAF CCN(CC)c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1 40833602 WGINQISWUSBVEU-UHFFFAOYSA-N 302.382 2.084 0 1 DEAF O=C(COc1ccc(-c2cc3ccccc3[nH]2)cc1)NCCO 82157055 JJWONFUYHDVOOG-UHFFFAOYSA-N 310.353 2.322 0 1 DEAF COC(=O)[C@@]1(CC(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440807 BGRDJJBVOAYQDJ-PXAZEXFGSA-N 304.342 2.401 0 1 DEAF Cc1nc(N(C)C)ncc1-c1nc2ccc(C(=O)N(C)C)cc2[nH]1 587194940 PIFHRKDICHKUOX-UHFFFAOYSA-N 324.388 2.096 0 1 DEAF O=c1cc(Sc2ccc(C(F)(F)F)cc2)nc(O)n1O 1857649564 JJECKSIAAGWBER-UHFFFAOYSA-N 304.249 2.356 0 1 DEAF COC(=O)CSc1nc2sc3c(c2c(=O)o1)CCCC3 13779500 VWNNYDTZUQQBBD-UHFFFAOYSA-N 311.384 2.393 0 1 DEAF N[C@@H]1CCN[C@H]([C@H]2COC(c3ccccc3)(c3ccccc3)O2)C1 169329375 PCJQCKMOFICROT-CEXWTWQISA-N 324.424 2.382 0 1 DEAF CC1=C(C(=O)OCC(F)(F)F)[C@@H](c2ccoc2)NC(=O)N1 1857540529 QJQPDNDVTDVUHM-SECBINFHSA-N 304.224 2.013 0 1 DEAF O=C(O)CS(=O)(=O)c1cccc(COc2ccccc2)c1 3600358 WZPSQGDXNRBFPS-UHFFFAOYSA-N 306.339 2.124 0 1 DEAF COc1c(O)cc2c(c1OC)CN1CC[C@@]23C=C[C@@H](OC)C[C@H]13 6453533 FADGQBPUPGSTJB-PSZVPEGOSA-N 317.385 2.210 0 1 DEAF biogenic CCCNC(=O)c1cnn(-c2ccccc2)c1C1CCNCC1 6943293 VULCKUQGYJESGV-UHFFFAOYSA-N 312.417 2.479 0 1 DEAF O=P(O)(O)C(F)(F)CCCCC(F)(F)P(=O)(O)O 13556026 VRUBWHKAOWAOCG-UHFFFAOYSA-N 318.096 2.088 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)c1cccc(C)c1 27732578 KYLMCMYDQDSVTM-LLVKDONJSA-N 309.387 2.328 0 1 DEAF CC(C)(C)NC[C@H](O)COc1nscc1Br 27754727 GJAZJUXBIJNQOP-ZETCQYMHSA-N 309.229 2.033 0 1 DEAF O=C1c2ccccc2C(=O)N1c1ccc(CCO[N+](=O)[O-])cc1 72179130 VJGIERIGJQLTLN-UHFFFAOYSA-N 312.281 2.238 0 1 DEAF Cc1ccc(Nc2ccnc(NCCN3CCOCC3)n2)cc1 96688983 PFQXKJSAYSSXHR-UHFFFAOYSA-N 313.405 2.273 0 1 DEAF C[C@H]1CCCC[C@H]1Oc1nc(-c2ccncn2)cc(=O)n1C 205415434 LQBNPNDLQZJJOK-SMDDNHRTSA-N 300.362 2.195 0 1 DEAF NC(=O)Nc1ccc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)cc1 587243503 NFRNMKWZJAAAOZ-UHFFFAOYSA-N 308.301 2.302 0 1 DEAF COC(=O)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1 1772634600 LCDMDPFDOSECCQ-UHFFFAOYSA-N 323.352 2.075 0 1 DEAF COc1ccc2c(c1)NC(=O)CN2c1nccc2nccnc12 1857545131 BPMMYNBOGIQMEY-UHFFFAOYSA-N 307.313 2.124 0 1 DEAF CCN(CC)c1nc(CN2CCOCC2)nc2sccc12 1857617716 QITRYPAGCGCLNH-UHFFFAOYSA-N 306.435 2.370 0 1 DEAF Nc1[nH]c(=NCc2ccccn2)nc2sc(-c3ccco3)nc12 1857746413 WEHYNQFWCGHDQS-UHFFFAOYSA-N 324.369 2.358 0 1 DEAF CC1=CC[C@@H](C(C)(C)OC(=O)CSC[C@@H](O)CO)CC1 1857747369 RVDWSMMLQWPSQS-OLZOCXBDSA-N 302.436 2.141 0 1 DEAF CC(C)[C@H]1[C@H]2C(=O)O[C@H]1C(=O)[C@@]1(C)[C@H]2CC[C@@]1(C)CN(C)C 2356686667 OEJXMOMPWKYSNQ-UQBFBZJBSA-N 307.434 2.367 0 1 DEAF CC(C)(C)[C@H]1CC[C@@H](N2CCOc3ncnc(N)c3C2=O)CC1 103140699 IYJJMAZMGOHZMR-HAQNSBGRSA-N 318.421 2.498 0 1 DEAF CCN1CCC[C@@H]1CNC(=O)c1cccc(OC)c1OCCF 26383148 HIMNZPDOJYAPJQ-CYBMUJFWSA-N 324.396 2.258 0 1 DEAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(C)cc1 2356300576 QMRXBISRTQUWQM-JYJNAYRXSA-N 322.474 2.394 0 1 DEAF NCCCCCN1C(=O)C[C@]2(CCCc3ccccc32)C1=O 27562780 VAAVNUJVSGGTSF-SFHVURJKSA-N 300.402 2.149 0 1 DEAF COCCCNC1=NS(=O)(=O)C(c2ccc(C)cc2)=C1C 20465517 FEIDGSNODLTGRP-UHFFFAOYSA-N 308.403 2.094 0 1 DEAF CN1CC(=O)[C@H]2CC[C@@H](OC(=O)c3c[nH]c4ccccc34)[C@@H]1C2 29344378 ZTILZHPHHLGRGH-XNJJOIOASA-N 312.369 2.377 0 1 DEAF COC1=CC(=O)O[C@](C=Cc2ccccc2)(OC)[C@@H]1OC(C)=O 2356709710 REYHFHICSRTQSJ-SJORKVTESA-N 318.325 2.061 0 1 DEAF CC(=O)N1CC[C@@H](CC(=O)O)[C@H](Cc2nc3ccccc3[nH]2)C1 2356741552 YKMNBFRPYZMLGB-QWHCGFSZSA-N 315.373 2.065 0 1 DEAF Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C2CCCC2)s1 66113403 IKTJCNUIUOCSHK-UHFFFAOYSA-N 314.303 2.446 0 1 DEAF NC(=O)N1CCCc2cc(-c3cncc([C@H]4CCCN4)c3)cnc21 221403763 GVMXVKGAYWEUJG-MRXNPFEDSA-N 323.400 2.399 0 1 DEAF O=S1(=O)CC(c2ccc(O)cc2)=C(c2ccc(O)cc2)C1 584905466 WTIPNJGTHSVJRN-UHFFFAOYSA-N 302.351 2.437 0 1 DEAF in-vitro COC(=O)C1([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587444781 UUMGIXRBTIQLCB-BZNIZROVSA-N 302.326 2.155 0 1 DEAF Nc1cc(-c2nc3cccc(C(=O)O)c3[nH]2)ccc1CC(=O)O 587249822 NNXDHTQSTDOWDZ-UHFFFAOYSA-N 311.297 2.137 0 1 DEAF N[C@@](CCC12CC3CC(CC(C3)C1)C2)(C(=O)O)[C@H]1C[C@@H]1C(=O)O 13777350 MPKHVTSOJQASTK-KWNANAKASA-N 321.417 2.486 0 1 DEAF N[C@@H]1CCN[C@H]([C@@H]2COC(c3ccccc3)(c3ccccc3)O2)C1 169329372 PCJQCKMOFICROT-QYZOEREBSA-N 324.424 2.382 0 1 DEAF N#CN1C[C@H]2[C@@H](C1)OCCN2c1cc(-c2ccccc2)ccn1 1857558954 KUIFFOHZPMMCOQ-DLBZAZTESA-N 306.369 2.119 0 1 DEAF Cc1nc(N)cc(-c2nccnc2Nc2cccc3[nH]ncc23)n1 113237262 APYCMPKHGJDDQJ-UHFFFAOYSA-N 318.344 2.444 0 1 DEAF CC(=CC[C@@]1(c2ccccc2N(C)C)CCN(C)C1=O)C(=O)O 2356585981 HVGGIBSRIUYNNK-SFHVURJKSA-N 316.401 2.274 0 1 DEAF COC(=O)CC[C@H](N)c1nc2cc(Cl)nc(Cl)c2[nH]1 587258312 GNTLTMWQQRXKHQ-YFKPBYRVSA-N 303.149 2.218 0 1 DEAF CN(C)C(=O)c1ccc2nc(-c3cc(N)cc(C(=O)O)c3)[nH]c2c1 587248686 AWFIIROLAPRROK-UHFFFAOYSA-N 324.340 2.212 0 1 DEAF NNc1cccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)n1 587875660 UDMGSHRWMYIZDB-UHFFFAOYSA-N 311.276 2.164 0 1 DEAF CC[C@@]1(C(N)=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587747580 MMDHIBCBAPXGSD-WPPNPWJKSA-N 315.186 2.213 0 1 DEAF N=C(N)NCc1ccc(OCCCF)c(Br)c1 140983506 ZYULQCDNUYJBRI-UHFFFAOYSA-N 304.163 2.171 0 1 DEAF CCCCN(C)C(=O)Cn1ncc2c(=O)oc3ccccc3c21 5004020 ZORWRTUOZIGNRO-UHFFFAOYSA-N 313.357 2.401 0 1 DEAF CCc1nc(C(=O)NC[C@@H]2CCN3CCC[C@@H]23)c2ccccn12 13681099 IPHCPNIQDFAJPA-KBPBESRZSA-N 312.417 2.111 0 1 DEAF COc1ccccc1NC(=O)COC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2 169296177 ISEQPMHYYFVBRH-UPJWGTAASA-N 301.342 2.389 0 1 DEAF COc1cccc(N2CCN([C@@H]3CN4CCC3CC4)C2=O)c1 3782649 QPVQJOFSWMSOFS-MRXNPFEDSA-N 301.390 2.031 0 1 DEAF O=C1c2ccccc2[C@](O)(c2ccc(Cl)cc2)C2=NCCN12 27077390 KDPTYFBBNKUBEZ-QGZVFWFLSA-N 312.756 2.444 0 1 DEAF COc1cc(CN2CCCC2)cc2[nH]c(=O)c3c(c12)NCCC3 118733775 DCKXLFWHFSOZPY-UHFFFAOYSA-N 313.401 2.491 0 1 DEAF CCCn1c(=O)c(NCC(C)C)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205839 DHXQNZQUWNIZRJ-CHWSQXEVSA-N 320.437 2.397 0 1 DEAF CC(C)CN1C(=O)N2CCc3ccccc3[C@@H]2CS1(=O)=O 96019122 HMSWPLWQBANMDC-AWEZNQCLSA-N 308.403 2.007 0 3 DEAF O=S1(=O)N=C(NC2CCC(F)(F)CC2)O[C@H]2CCCC[C@H]21 96273964 MAGOZMSDCYVYQB-WDEREUQCSA-N 322.377 2.181 0 1 DEAF O=C1C[C@]2(CCN3CCO[C@H]2C3)Oc2c1ccc1c2CCCC1 587527922 VLOSHBKRIALFND-HKUYNNGSSA-N 313.397 2.374 0 1 DEAF CCOCCOCc1nc2c(Br)ccnc2[nH]1 587778497 LJDLUKLAGWJIQK-UHFFFAOYSA-N 300.156 2.274 0 1 DEAF COc1cc2c3c(c1)O[C@](CN)(c1ccc(F)cc1)[C@@H](C2)C3=O 587429469 UVNVJEOGQCUYGU-KBXCAEBGSA-N 313.328 2.436 0 1 DEAF NC(=O)Nc1ccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CO4)cc1 587244276 ZQCYRPFFEGGTRM-UHFFFAOYSA-N 323.312 2.051 0 1 DEAF Oc1nncc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12 587041959 QQXWIFYBDCGMAC-NEPJUHHUSA-N 313.386 2.005 0 1 DEAF Oc1nc(-c2ccc(Cn3cncn3)nc2)nc2ccccc12 1772654905 IQHJFJGIIXFAJO-UHFFFAOYSA-N 304.313 2.037 0 1 DEAF COC[C@@H](C)NC1=NN/C(=C2/C=Nc3ccccc32)CS1 13121880 PBTWGEZPLUPCHO-XUXSRRMHSA-N 302.403 2.346 0 3 DEAF O=C(O)C1=CNN2C1=N[C@H](c1cccs1)C[C@H]2C(F)(F)F 13131020 WTDLPZSFHHHUJX-CBAPKCEASA-N 317.292 2.311 0 3 DEAF CNC(=O)c1nc(C)c(C)nc1C(=O)Nc1cc(F)ccc1C 103169462 ZDIYYSALCBESOZ-UHFFFAOYSA-N 316.336 2.153 0 1 DEAF CC(C)(CO)CN[C@@H]1CCCN(C2Cc3ccccc3C2)C1 32534787 RPLWIBHDMPLLFI-QGZVFWFLSA-N 302.462 2.226 0 3 DEAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cn3)cn2)cc1 29129817 KQDQULFJFXVOJK-UHFFFAOYSA-N 316.368 2.379 0 1 DEAF COc1cc2c(c(O)c1OC)[C@@]13CC[C@@H](OC)C[C@@H]1N(CC3)C2 6017679 XQFCONVZHYBBOH-UVBSCNOISA-N 319.401 2.434 0 1 DEAF biogenic Oc1c2c(nc3nc(NCc4ccccc4F)nn13)CCCC2 35562362 QHNUSJNEBBIMJZ-UHFFFAOYSA-N 313.336 2.460 0 1 DEAF CC(=O)O[C@H]1[C@@H](C)C[C@@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H]1CC4=O 238786997 UYCTWNLAFGDBDF-JSCXCZMFSA-N 305.418 2.408 0 1 DEAF COc1cc2c(c(O)c1OC)C(=O)[C@@H](c1ccc(O)cc1)CO2 238789888 BSXXCIOYXFPKRS-LLVKDONJSA-N 316.309 2.474 0 1 DEAF COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CC1 95579806 JZOMZTBBAILTQJ-UHFFFAOYSA-N 322.386 2.408 0 1 DEAF Cc1nccc2[nH]c(CNC(=O)[C@@H](C)Oc3ccccc3)nc12 587223775 GANGSUALSUJWGK-GFCCVEGCSA-N 310.357 2.350 0 1 DEAF CCO[C@H](C)c1nc(C)c(-c2nc3c[nH]c(=N)[nH]c-3n2)s1 587013826 CMDNLFNYKOMMGJ-SSDOTTSWSA-N 304.379 2.246 0 1 DEAF COC(=O)c1ccc2nc(C[C@H](C)CCC(=O)O)[nH]c2c1OC 587963380 UQQKSQCSTWNHOF-SECBINFHSA-N 320.345 2.402 0 1 DEAF COC(=O)C[C@@]1(c2ccc(F)cc2)NCCc2ccc(O)cc21 963331140 XYTAESKLZISWIJ-SFHVURJKSA-N 315.344 2.484 0 1 DEAF C[C@@H]1C[C@]2(CN1Cc1ccccc1)c1c(cnn1C)CCN2C 963954222 ILMCOYHWJHCSBR-BEFAXECRSA-N 310.445 2.398 0 1 DEAF O=c1/c(=C\c2ccccc2)sc2nnc(-c3cccs3)n12 1036566 JWBIWVFNCJPTCB-FMIVXFBMSA-N 311.391 2.427 0 1 DEAF CCN(CC)C(=O)c1[nH]c(C=O)c(C(=O)N(CC)CC)c1C 14957355 VNOGOOMBJZXTRR-UHFFFAOYSA-N 307.394 2.100 0 1 DEAF CC(C)(C)NC[C@@H](O)COc1nc(-c2ccccc2)ns1 169342373 PLPKCOGMXVHZCA-GFCCVEGCSA-N 307.419 2.333 0 1 DEAF Cn1nc(C2CC2)c2ncc(N=c3[nH][nH]c4cccnc34)cc21 1857766789 DVODXJFUGUAVQQ-UHFFFAOYSA-N 305.345 2.283 0 1 DEAF Nc1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc12 3816765 KMXMXMDAOYGXPT-ZDUSSCGKSA-N 301.415 2.308 0 1 DEAF CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)c3ccc(C)cc3)C[C@H]1N2C 101026586 NTZOZKDURVROTI-TWMKSMIVSA-N 317.385 2.319 0 1 DEAF C[C@@H](C(=O)O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1 67947078 FBHHBOWKQUETRA-QMMMGPOBSA-N 308.284 2.451 0 1 DEAF CC=CCCCCC(=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)OC 2356708100 DOXJLUOLFLRQHW-KBPBESRZSA-N 309.406 2.492 0 1 DEAF CCCCNC(=O)[C@@]1(C)CCN1C(=O)c1ccc2c(c1)CCO2 61908565 ZWWAHAVTEAXNFQ-GOSISDBHSA-N 316.401 2.142 0 3 DEAF O=C1[C@H]2CCCN2C(=O)N1CCCCNCc1cccs1 73197692 MXIMLWFPSFPCBR-CYBMUJFWSA-N 307.419 2.045 0 1 DEAF O=C(NCC1CCNCC1)c1c2n(c3ccccc13)CCCO2 33981235 XCEAESKIYSJHOH-UHFFFAOYSA-N 313.401 2.153 0 1 DEAF CNc1c(Br)cnc2[nH]c(-c3cnn(C)c3)nc12 84604697 CLBQXIZOZFIPRS-UHFFFAOYSA-N 307.155 2.163 0 1 DEAF O=C1COc2cc3[nH]c([C@@H]4COc5ccccc5O4)nc3cc2N1 586917388 DADOZEUEIKVKDR-HNNXBMFYSA-N 323.308 2.406 0 1 DEAF COc1ccc(CCCc2nc3c(N)ncnc3[nH]2)c(OC)c1 587928323 CXMAWWHLBRSETH-UHFFFAOYSA-N 313.361 2.128 0 1 DEAF COc1cnc(-c2nc3c(O)nc(S)nc3[nH]2)cc1Cl 587064935 JDGMYNJKOYADMN-UHFFFAOYSA-N 309.738 2.071 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C(C)(C)n1cncn1)O2 587391053 KGQWWBYOSCLMBZ-MRXNPFEDSA-N 300.362 2.328 0 1 DEAF c1nc(-c2cnsc2)c2cnn(CCN3CCCCC3)c2n1 207187167 OBOSSIOQXBMJCW-UHFFFAOYSA-N 314.418 2.436 0 1 DEAF CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C[S@](=O)CCO)C1 13584836 ARKBQPITPAFYCT-RCDCFZSISA-N 315.866 2.116 0 1 DEAF O=S(=O)(NCCc1ccccc1)Nc1ccc(Cl)cn1 14943857 IRLHNUIQMVCVKP-UHFFFAOYSA-N 311.794 2.224 0 1 DEAF Cc1cc2c[nH]nc2cc1-c1cccc2c(=O)c(C(N)=O)c[nH]c12 1857592171 RNUHVQJIZJWGAP-UHFFFAOYSA-N 318.336 2.479 0 1 DEAF CC(=O)NC1C[C@@H]2CCC[C@@H](C1)N2CC(=O)Nc1ccccc1 1371957 SSMSKYKKQKMHSH-IRXDYDNUSA-N 315.417 2.147 0 1 DEAF C/C=C1/CN[C@H]2C[C@@]3(C(=O)Nc4ccccc43)[C@H]3C[C@H]1[C@@H]2CO3 103551163 YIOBXNAEUXWNQS-VBXXQIBMSA-N 310.397 2.220 0 1 DEAF biogenic,in-vitro CNC[C@@H](O)[C@H](c1ccc(OC)cc1)N(C)c1ccccc1 40880381 BJBCUOODXPAOKN-MSOLQXFVSA-N 300.402 2.453 0 1 DEAF O=C(CCNC[C@H](O)COc1ccccc1)Oc1ccccc1 29209663 FCPIJLUKDDPKQA-HNNXBMFYSA-N 315.369 2.012 0 1 DEAF COc1ccc([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@H]2O)cc1 14728249 FEKOGNMSBYBYSO-IAGOWNOFSA-N 316.309 2.087 0 1 DEAF biogenic COc1ccc(Cl)cc1NC(=O)Nc1ccc(C(N)=O)cn1 89469203 ZAWGKDAGUAGVRD-UHFFFAOYSA-N 320.736 2.487 0 1 DEAF COc1ccc(CN2[C@H](CO)[C@H]3c4ccccc4NC[C@H]32)cc1 95568351 UXXSKSIMPYZVFE-QRVBRYPASA-N 310.397 2.450 0 1 DEAF CCCCNc1nc2ccc(OC)cc2nc1S(C)(=O)=O 299857337 NEJZOICBAZUUDZ-UHFFFAOYSA-N 309.391 2.254 0 1 DEAF Cn1nc(C(F)(F)F)cc1-c1nc2cnc(Cl)[nH]c-2n1 587118673 UBKQSGFGVUMHJL-UHFFFAOYSA-N 302.647 2.377 0 1 DEAF CC(C)(C)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1 587970892 OCEDLJMMADYPFT-CNDDSTCGSA-N 302.330 2.359 0 1 DEAF CN[C@H](c1cccnc1)c1nc2cc(Br)ncc2[nH]1 587220350 AMRVUEPFWHQBEK-GFCCVEGCSA-N 318.178 2.424 0 1 DEAF COc1cccc(C)c1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587788088 VHCJQQSNKPRVBC-UHFFFAOYSA-N 317.370 2.194 0 1 DEAF O=c1[nH]c(Nc2cccc(Br)c2)nc2[nH]cnc12 5580602 BUNAHRVWOLPOOR-UHFFFAOYSA-N 306.123 2.152 0 1 DEAF Cc1cc(C)n2nc(CC(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)nc2n1 13147385 RIJPKCPIJWRPGM-HONMWMINSA-N 315.421 2.225 0 1 DEAF COc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3c2C)c1 7486 JGJKINSQWJXDJD-UHFFFAOYSA-N 324.388 2.427 0 1 DEAF CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCC[18F])c1=O 101649775 GGGMDKJPUXTDAW-SJPDSGJFSA-N 321.387 2.314 0 1 DEAF CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1cccc(O)c1 103633311 HEOLRALMFAAWQE-NXXVSJRMSA-N 300.318 2.485 0 1 DEAF CCNCc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F 27323248 HGEAQZDJCANJRT-UHFFFAOYSA-N 322.311 2.422 0 1 DEAF NC[C@@H]1C[C@@]1(C(=O)[C@H]1NCCc2ccccc21)c1ccccc1 36093292 QSCRGZVJRUUPPV-XKGZKEIXSA-N 306.409 2.359 0 1 DEAF COc1cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc(OC)c1OC 71340712 MPYWFBMTJXTAGS-TXEJJXNPSA-N 317.341 2.168 0 1 DEAF Clc1ccc(OCc2nnc3snnn23)c(Cl)c1 49053688 LYUXXPPPXZCFOC-UHFFFAOYSA-N 302.146 2.467 0 1 DEAF O=C(Nc1cncc(Oc2cncnc2)c1)c1cc(F)ccn1 96175654 GVJRHFHKMKOHAL-UHFFFAOYSA-N 311.276 2.450 0 1 DEAF CCCNC(=S)NCC[C@H](O)c1cc(Cl)ccc1N 653853912 FLBREAQKZAHIJS-LBPRGKRZSA-N 301.843 2.220 0 1 DEAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(C)ccnc2[nH]1 586951717 WGZKRQGPBJMWBO-UHFFFAOYSA-N 323.403 2.070 0 1 DEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(N)=O)N1 587745265 DYWUSSWKSCLNLO-FUXBKTLASA-N 315.186 2.213 0 1 DEAF COC(=O)[C@H]1C[C@@]2(c3ccccc3)C(=O)c3ccccc3N2O1 5843217 GFQYNECCRXYLTN-CRAIPNDOSA-N 309.321 2.462 0 1 DEAF Cc1c(CNc2cc(F)ccc2F)cnc2nc(N)nc(N)c12 5891469 ZBFSOJBOWAMDLZ-UHFFFAOYSA-N 316.315 2.388 0 1 DEAF CCCN1CCN(c2ncc3c(n2)CCN(CC(C)C)C3)CC1 15779535 KBYKLLHXKIJESF-UHFFFAOYSA-N 317.481 2.023 0 1 DEAF COC(=O)N1C(=O)[C@@](c2ccsc2)(C(C)C)N1C(=O)OC 203290499 JVWBEDOJCYZLKX-ZDUSSCGKSA-N 312.347 2.191 0 3 DEAF O=C(N[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc2[nH]c3c(c2c1)CCNC3=O 101112319 AGAIKUOCMSBANK-GLKRBJQHSA-N 323.396 2.372 0 1 DEAF CCOC(=O)[C@@H](C)NC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12 26508324 FVNYBUBYCVDKII-MRVPVSSYSA-N 322.748 2.072 0 1 DEAF CN1C(=O)N(c2ccccc2)C(=O)[C@@]12OC(=O)c1ccccc12 40567917 CVMGWEFIYTYAPM-QGZVFWFLSA-N 308.293 2.108 0 1 DEAF O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCC2 299828542 JURKPKKPJKIBGL-UHFFFAOYSA-N 310.357 2.008 0 1 DEAF COC(=O)[C@@H]1SC[C@@H](C)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587415575 UWJGLJUSEFMBGS-WKFLNTIRSA-N 321.398 2.206 0 1 DEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(F)cc(F)c2[nH]1 587257077 YPVBENKRWLIPTD-SNVBAGLBSA-N 311.332 2.443 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(=O)N(C)C)[nH]1)O2 587396828 PTJRPKVXLLXUBT-HNNXBMFYSA-N 313.357 2.314 0 1 DEAF COC1CCC(C(=O)NC[C@@H]2NCCc3ccccc32)CC1 1772576511 DBKWIYMYHXTNRR-DQPZFDDXSA-N 302.418 2.195 0 1 DEAF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC(=O)N(N)C2=O 5850634 YLHNWYILZXTYAZ-BORJPKMPSA-N 314.385 2.087 0 1 DEAF COc1cccc(CN2C[C@H](C(=O)NC3CCC3)CCC2=O)c1 12315023 IIUORDCEHVPLTI-CQSZACIVSA-N 316.401 2.103 0 3 DEAF O=C(NCc1ccccc1)c1nc(-c2ccccc2)nc(O)c1O 14979595 ITGIJXNVDRVUAD-UHFFFAOYSA-N 321.336 2.485 0 1 DEAF Cc1ccc(NC(=O)N(Cc2ccccn2)n2cnnc2)cc1 1857751325 XGGJBNRZKROCPV-UHFFFAOYSA-N 308.345 2.352 0 1 DEAF CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O 3591124 RTBMLCLTYAPKIF-UHFFFAOYSA-N 310.309 2.103 0 1 DEAF in-vivo Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\C1CCCCC1 3972553 ILHCAAUBKXDWAM-VLGSPTGOSA-N 316.430 2.481 0 1 DEAF COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cncnc21 4238330 LRYHATFXHAUZHM-UHFFFAOYSA-N 316.748 2.153 0 1 DEAF Cc1c(O)c(C)c2c(c1O)C(=O)[C@@H](O)[C@H](c1ccc(O)cc1)O2 28360384 IHXGBCCXWBTPRR-WBVHZDCISA-N 316.309 2.098 0 1 DEAF Cc1nc(C)n(-c2cc(C)c3[nH]c(=O)ccc3c2)c1[S@](C)=O 29337533 HXUOICASLBFLCA-JOCHJYFZSA-N 315.398 2.376 0 1 DEAF NC1=NC(=O)[C@H](Cc2ccccc2)N1C(=O)OCc1ccccc1 29488042 QKGALXISRDCRSW-HNNXBMFYSA-N 323.352 2.091 0 1 DEAF O=c1[nH]c(OCCCOc2ccc(F)cc2)nc2ncccc12 58591024 NGVOGOVQIXUFSR-UHFFFAOYSA-N 315.304 2.305 0 1 DEAF COc1cc2c(cc1O)CN1CC[C@@]23C=C[C@@H](OC(C)=O)C[C@H]13 96085998 PYDMGSCBOZAZJX-BVGQSLNGSA-N 315.369 2.118 0 1 DEAF O=C(NC[C@@H]1CCCCN1)c1ccc(O)c2nc(C3CC3)[nH]c12 118658359 JQLOJXHUSKTZSN-NSHDSACASA-N 314.389 2.018 0 1 DEAF CNc1nc(Nc2cc3n(n2)CCOC3)ncc1C(F)(F)F 205911255 XCCUEYIMZSXZGB-UHFFFAOYSA-N 314.271 2.007 0 1 DEAF NC(=O)N1CCCc2cc(-c3cncc(C4COC4)c3)cnc21 221403459 TUSYNBLNAPSJBD-UHFFFAOYSA-N 310.357 2.089 0 1 DEAF Cc1nc(Br)sc1-c1nc2c(N)ncnc2[nH]1 587010811 GVHRPAPAWXYBHO-UHFFFAOYSA-N 311.168 2.130 0 1 DEAF O=c1[nH]c2ccccc2nc1-n1ncc2ccc(Cl)cc2c1=O 587653391 VDCYOWLFRSAQIP-UHFFFAOYSA-N 324.727 2.276 0 1 DEAF CC(C)(CC(=O)O)Cc1nc2nc(Br)c[nH]c-2n1 587955500 LAXNVBSAYHGTMN-UHFFFAOYSA-N 313.155 2.110 0 1 DEAF CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(N)=O)n3C)cc1 653856195 GBSRCBQTEFSKDR-UHFFFAOYSA-N 323.356 2.083 0 1 DEAF O=C(O[C@@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1C2=O)N1CCCCC1 263590925 GMAXSIJKOYVDKO-LXTVHRRPSA-N 306.406 2.398 0 3 DEAF Nc1ccc2c3c(cccc13)C(=O)N([C@@H]1CN3CCC1CC3)C2=O 3782127 GGQMXMGHFNPCQV-MRXNPFEDSA-N 321.380 2.112 0 1 DEAF NCCCN1CCN(CCCCCOc2ccccc2)CC1 103193908 OUJZJEJZSXVZDN-UHFFFAOYSA-N 305.466 2.202 0 1 DEAF c1ccc(CO[C@@]2(C3=NCCN3)COc3ccccc3O2)cc1 26005779 APFXOJOOVSZMMY-SFHVURJKSA-N 310.353 2.373 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)c1ccccc1C 27727376 NXOWMKUZYDYGFZ-LLVKDONJSA-N 309.387 2.328 0 1 DEAF COC(=O)[C@H](Cc1ccc(OCC=C(C)C)cc1)NC(C)=O 38603574 RPQFJXKTLAVARI-INIZCTEOSA-N 305.374 2.252 0 1 DEAF Cc1cc(C(=O)NCC(C)C)c2c([C@H]3CCCN3)noc2n1 71995664 VKMIFAJNMDJNHN-GFCCVEGCSA-N 302.378 2.342 0 1 DEAF C[C@H]1CC(=O)NN=C1c1ccc(OCCCN2CCCC2)cc1 73219915 SMIRNBCIQIPOFS-AWEZNQCLSA-N 315.417 2.411 0 1 DEAF CCCC[C@@H]1OC(=O)c2cc(NC(=O)CO[N+](=O)[O-])ccc21 95601130 HAKCMYBBZABLNH-LBPRGKRZSA-N 308.290 2.235 0 1 DEAF C[C@@]1(c2cccc3ccccc23)NC(=O)N(CCCCN)C1=O 473083934 DINSTSPDQZSIQK-SFHVURJKSA-N 311.385 2.346 0 1 DEAF CO[C@@H](C)COC1CCC(c2nc3cc(N)ncc3[nH]2)CC1 587951285 GRZBVHSCAZWNJU-UNXYVOJBSA-N 304.394 2.618 0 1 DEAF CC(C)(C)c1cccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c12 587970546 JZMHDQVHKZGKOF-QWRGUYRKSA-N 302.330 2.359 0 1 DEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CN1CC[C@H]2C1 587587044 FEOMYTCPOOAYSA-JOKNJTHLSA-N 323.348 2.428 0 1 DEAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(C)cc(Br)c2[nH]1 587234435 GBKUXRJFAIDWBS-SFYZADRCSA-N 308.179 2.483 0 1 DEAF CCCc1c(O)ccc2c1O[C@](C)(C(=O)C(=O)OCC)CC2=O 587476884 BIPTWQKNOLXWCB-KRWDZBQOSA-N 320.341 2.201 0 1 DEAF CCOC(=O)Cc1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1 586912805 GUGMSDACWDOVFR-MRXNPFEDSA-N 318.373 2.129 0 1 DEAF CCOc1cccc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)n1 962918569 IMBSMYZMTTZWKM-HOCLYGCPSA-N 316.332 2.308 0 1 DEAF CC(=O)O[C@H]1CC=C(CCN2CCCCC2)C[C@H]1OC(C)=O 169327465 STMIWGQCDPHAHW-DLBZAZTESA-N 309.406 2.446 0 1 DEAF Fc1c[nH]ccc1=Nc1nc(-c2ccccn2)nn2cccc12 1857646564 IRIRGFCFAMOTLN-UHFFFAOYSA-N 306.304 2.491 0 1 DEAF CNNc1[nH]nc(-n2nc(C)cc2C)c2nc3ccccc3c1-2 100648490 IKRMUKXFELRXGB-UHFFFAOYSA-N 307.361 2.412 0 1 DEAF C/C(=C\C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1)[C@H](O)[C@H](C)O 27546382 WDSCDQQQRGGVPJ-NGBGNZCZSA-N 323.477 2.246 0 1 DEAF Cc1nc(C)n(-c2ccc(C(=O)c3[nH]c(=O)[nH]c3C)cc2)c1C 28764851 FVMCGCLQFHVWFV-UHFFFAOYSA-N 310.357 2.353 0 1 DEAF O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12 26144702 LSFRIVKFHJGLDR-SNVBAGLBSA-N 305.687 2.089 0 1 DEAF Cc1c([C@@H](O)[C@H](C)O)cc2n(c1=O)Cc1cc3ccccc3nc1-2 14586866 HKRZUIMRGRZSMM-VOJFVSQTSA-N 322.364 2.148 0 1 DEAF biogenic OC[C@H](Cc1ccc(O)cc1)[C@H](CO)Cc1ccc(O)cc1 238761806 AOJXPBNHAJMETF-HOTGVXAUSA-N 302.370 2.100 0 1 DEAF N=C(N)c1ccc(-c2cncc(-c3ccc(C(=N)N)cc3)n2)cc1 96938466 PGVBYMSTZJEWBM-UHFFFAOYSA-N 316.368 2.379 0 1 DEAF COc1ccc2c3c1O[C@@H]1[C@@H](OC)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314 256080887 HGPQAWTZLJXCTC-ZGPDXJMCSA-N 313.397 2.155 0 1 DEAF endogenous,in-man C=CS(=O)(=O)N1CCN(c2ccc(Cl)c(F)c2)CC1 618020206 KFWQUJIEBBIYKF-UHFFFAOYSA-N 304.774 2.074 0 1 DEAF CCOC(=O)[C@]1(C)[C@H](C)NC(=O)N(C)[C@@H]1c1ccc(OC)cc1 473153535 BQBAVAODFJJFBQ-FABXCBLPSA-N 320.389 2.349 0 1 DEAF CC[C@H](C)NC(=O)c1nc(-c2ccccc2C(C)=O)cnc1N 473097032 BRPRTOCCKADFJG-JTQLQIEISA-N 312.373 2.457 0 1 DEAF O=C(Cc1nc2ccc(CCO)cc2[nH]1)OCc1ccccc1 587782173 HAXCPSSSZJZXJV-UHFFFAOYSA-N 310.353 2.384 0 1 DEAF COc1cc(OC)nc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)n1 587393681 KCKYQLOBDHGXSY-LBPRGKRZSA-N 315.329 2.091 0 1 DEAF COc1ccccc1CC(=O)c1nc2cc(C(=N)N)ccc2[nH]1 587932657 XNIDLYSXDUGIED-UHFFFAOYSA-N 308.341 2.281 0 1 DEAF Oc1nc(S)nc2[nH]c(-c3cncc(C(F)(F)F)c3)nc12 587115637 SUZFAAAZYXAYJA-UHFFFAOYSA-N 313.264 2.428 0 1 DEAF Cc1cccc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc12 586931631 ZZVNONXKZJQSJN-UHFFFAOYSA-N 305.359 2.382 0 1 DEAF COC(=O)c1ccnc2[nH]c([C@@H](C)Sc3ncccn3)nc12 586962926 CIFYQKFXBXTSIQ-MRVPVSSYSA-N 315.358 2.388 0 1 DEAF c1csc(-c2ncnc3c2cnn3CCN2CCCCC2)n1 207181579 JUAXCSCTDXSQIO-UHFFFAOYSA-N 314.418 2.436 0 1 DEAF CC(=O)N[C@@H](C(=O)O)[C@@H]1CCC(=C2SCCCS2)C1 29560487 HKWKGXXRAPZOMQ-MWLCHTKSSA-N 301.433 2.458 0 1 DEAF O=C1OCC(c2ccc(-c3nnn[nH]3)cc2)=C1c1ccccc1 34867400 YIBBBUDMCSMNAO-UHFFFAOYSA-N 304.309 2.334 0 1 DEAF in-vivo C/C(=C\c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)O 144363332 LZENIMADVPMVOA-CMDGGOBGSA-N 314.297 2.271 0 1 DEAF CC[C@H](C)NC(=O)c1nc(-c2ccc(C(C)=O)cc2)cnc1N 473097975 DVHWVRRGASMDSR-JTQLQIEISA-N 312.373 2.457 0 1 DEAF CC(=O)N[C@H](Cc1nc2ccnc(O)c2[nH]1)c1ccc(C)cc1 587216732 KVXQBAXZARFJOI-CQSZACIVSA-N 310.357 2.392 0 1 DEAF COCCCNC(=O)[C@@]1(C)CON=C1c1cccc(Cl)c1 2470685 AEXVDHFUGXGHBC-HNNXBMFYSA-N 310.781 2.233 0 1 DEAF COc1ccc(CNC(=O)[C@@H]2CC(C)=CC[C@@H]2C(=O)O)cc1 6732379 OQLOBTWJWMWXTH-LSDHHAIUSA-N 303.358 2.369 0 3 DEAF O=C(O)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081258 PRQUPYJLUHJPEG-SECBINFHSA-N 306.343 2.340 0 1 DEAF Cc1cccc([C@H]2CC(=O)Cc3nc4nc(O)nc(O)c4cc32)c1 587562170 QQIFNFQWDRUTHN-GFCCVEGCSA-N 321.336 2.392 0 1 DEAF Cc1cc2c(O)nc(O)nc2nc1-c1cc(C(=O)O)ccc1F 587368771 WQBGANXBIPXBAS-UHFFFAOYSA-N 315.260 2.249 0 1 DEAF CCCc1c(O)ccc2c1O[C@](C)(c1ccnc(N)n1)CC2=O 587472961 OXRDVRXOMGARPF-KRWDZBQOSA-N 313.357 2.598 0 1 DEAF O=C(c1ccccc1)[C@H]1CCc2cc3c(O)nc(O)nc3nc21 587562111 PXLHATSMPQZNMB-NSHDSACASA-N 307.309 2.349 0 1 DEAF FC(Br)(Br)c1nc2cncnc2[nH]1 587087350 OYPNWKKLIYMLFY-UHFFFAOYSA-N 309.924 2.223 0 1 DEAF Cc1cc(-c2nn[nH]n2)ccc1-c1ccc(-n2ccnc2)cn1 1857771637 ZTLHQSDNQMDBTI-UHFFFAOYSA-N 303.329 2.423 0 1 DEAF CC(=O)S[C@@H](C)C(=O)N(C1CCCC1)C(C)(C)C(=O)O 27628546 RHBJOIAXXXIYJA-VIFPVBQESA-N 301.408 2.289 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)C[C@H]4[C@H](C2)N(C)CC[C@]314 100786721 IEBITTOKLTXHMN-GBHRWGGQSA-N 313.397 2.179 0 1 DEAF CC(C=C[C@@]1(O)[C@]2(C)CC(=O)C[C@]1(C)CO2)=CC(C)(C)C(=O)O 2356441773 DVBJHEMNWVAVBN-SQNIBIBYSA-N 322.401 2.489 0 1 DEAF COC(=O)[C@@H]1CN1[C@@H](CC(C)C)C(=O)OCc1ccccc1 28530083 LRRRCAOYLQZAKO-INHRHCAVSA-N 305.374 2.002 0 1 DEAF CC(C)C(=O)N1CCC[C@]1(C)C(=O)Nc1ccc2c(c1)OCO2 61907156 ZBUQLAPHVPFGPY-QGZVFWFLSA-N 318.373 2.391 0 3 DEAF CCN(C)C(=O)c1cnc(NCCOC)nc1-c1ccccc1 82134245 MCHLPTKKOZMYJX-UHFFFAOYSA-N 314.389 2.294 0 1 DEAF CCCCc1nc(=O)cc(O)n1-c1c(OC)cccc1OC 1911583798 ZRQGGDRZOPVOSL-UHFFFAOYSA-N 304.346 2.298 0 1 DEAF O=C(N[C@H](CO)C1CCCCC1)[C@H]1CCOc2ncsc21 223972665 COFOVKYVFIPGIV-NWDGAFQWSA-N 310.419 2.067 0 1 DEAF C[C@@H]1[C@@H](CO)[C@@H]2C[C@H]3c4[nH]c5ccccc5c4C[C@@H]([C@H]2CO)N31 238759784 PBLXNPSLWYWTKM-LFCBWKOASA-N 312.413 2.075 0 1 DEAF CC(C)N1CCN(Cc2cc3ccccc3[nH]2)C[C@H]1CCO 253966508 ABQSBEOHNFBWHM-QGZVFWFLSA-N 301.434 2.445 0 3 DEAF CC(C)OC(=O)C1(c2nc3cc(N)c(N)cc3[nH]2)CC(F)(F)C1 587131795 UAJLBXNTKHAPMY-UHFFFAOYSA-N 324.331 2.346 0 1 DEAF COC(=O)c1cccc2nc(CSc3cccc[n+]3[O-])[nH]c12 586970102 VPLLAUXRRBVFQD-UHFFFAOYSA-N 315.354 2.275 0 1 DEAF COC(=O)Cc1ccccc1-c1nc2cnc(Cl)[nH]c-2n1 587782996 BVJVKDRZUAJNTI-UHFFFAOYSA-N 302.721 2.340 0 1 DEAF CCC[C@]1(CCC(=O)O)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963487802 DKOAOHAKTLKFHJ-SUMWQHHRSA-N 321.373 2.160 0 1 DEAF O[C@@](Cc1ccccn1)(Cn1cncn1)c1ccc(F)cc1F 5940653 VFIFNMAQGVZPFW-INIZCTEOSA-N 316.311 2.082 0 1 DEAF CC1=NC(=O)N[C@@H](c2cccnc2)[C@@H]1C(=O)OC1CCCC1 169719539 CSSVGBURRYHNRX-KGLIPLIRSA-N 301.346 2.409 0 1 DEAF CC(C)C[C@H](CO)NC(=O)C=Cc1c[nH]c(=N)c2ccccc12 1857623904 QCBXPKZNRQQCPS-CQSZACIVSA-N 313.401 2.184 0 1 DEAF COC(=O)c1ccc2c(c1)NC(=O)[C@@H](N1CCCCC1)S2 216608 VBQCZZTXBGVUNM-AWEZNQCLSA-N 306.387 2.329 0 3 DEAF CC(C)NC(=O)N1C[C@@H](F)[C@H](OCc2nc3ccccc3o2)C1 2356302506 XFAFEHLCNKKYRQ-BXUZGUMPSA-N 321.352 2.485 0 1 DEAF Cc1nc(SCCC(=O)O)[nH]c(=O)c1Cc1ccccc1 6752735 SUZXHTCQNNJJHQ-UHFFFAOYSA-N 304.371 2.236 0 1 DEAF CC(C)=CCN1CCN(Cc2cc(C(C)C)[nH]n2)C[C@@H]1CCO 22918682 MUOIARMFNHSXQI-KRWDZBQOSA-N 320.481 2.368 0 3 DEAF CSc1ccc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1 64512200 WFWBHLDSJNOGFB-XQHKEYJVSA-N 307.371 2.225 0 1 DEAF CCNC(=O)[C@H]1CCCN(C(=O)c2cc(F)cc(F)c2)CC1 61927559 XFBCIEYRNJOSFS-NSHDSACASA-N 310.344 2.343 0 3 DEAF COc1ccc2[nH]c3c(c2c1)CCN1OCSC[C@H](N)[C@@H]31 5540 MPFANRNNAVICML-WFASDCNBSA-N 305.403 2.039 0 1 DEAF biogenic CCCCN1C(=O)C(Br)=C(Br)C1=O 13450906 FPJHCPKZGXLXHU-UHFFFAOYSA-N 310.973 2.157 0 1 DEAF biogenic CS(=O)(=O)c1ccc(-c2ccc3[nH]c(=N)sc3c2)cn1 474606085 HGFZYBDLZYGJML-UHFFFAOYSA-N 305.384 2.174 0 1 DEAF COC(=O)[C@@H](C)N1C(=O)c2ccccc2N[C@H]1c1ccco1 473135363 OJXDSRRTHMAVNJ-QMTHXVAHSA-N 300.314 2.408 0 1 DEAF CCc1c(C)nc(-n2ncc3ccc(Cl)cc3c2=O)nc1O 587653655 ZZMPXNMQZVDYCP-UHFFFAOYSA-N 316.748 2.406 0 1 DEAF Cc1nc2ccncc2cc1-c1ccc2c(O)nc(O)nc2n1 587555472 ONGSITODRPPUOP-UHFFFAOYSA-N 305.297 2.355 0 1 DEAF COc1ccc2[nH]c(-c3cccnc3SCC(=O)O)nc2n1 586969327 WFEOGMFVIODSLP-UHFFFAOYSA-N 316.342 2.205 0 1 DEAF CC(C)[C@H](c1nc2c[nH]c(=N)[nH]c-2n1)N(C)C(=O)OC(C)(C)C 587197309 DUWDQDFPOCYKIF-SNVBAGLBSA-N 320.397 2.281 0 1 DEAF CCOC(=O)C(=O)Nc1ccccc(Oc2ccccc2)c1=O 169316477 SKIMLYJJSVYQKG-UHFFFAOYSA-N 313.309 2.341 0 1 DEAF Cc1cnc(-c2ccncc2N2CCC(C(=O)N(C)C)CC2)o1 1857595207 NRVUXFJRRGZAMD-UHFFFAOYSA-N 314.389 2.350 0 1 DEAF CCN1CC[C@@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1 28231223 GMTJIBBPWHBBFL-SNVBAGLBSA-N 311.813 2.214 0 1 DEAF CCCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O 29214620 WNRFIJKGCDYTQG-WBVHZDCISA-N 322.474 2.420 0 1 DEAF c1ccc2c(c1)=NC1=C3[C@H]4CC[C@@H]([C@H]5CCCN=C45)N3CCC=21 2356577807 SEOYRQOJGBVFNO-VYDXJSESSA-N 303.409 2.031 0 1 DEAF CCN(CC)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccco1 2356599900 QEYHVTNPDUSNFV-XHSDSOJGSA-N 319.449 2.062 0 1 DEAF O=c1cc(-c2ccc(O)cc2O)oc2cc3c(c(O)c12)OCO3 2356626050 IQGBFKOEUCYHOC-UHFFFAOYSA-N 314.249 2.306 0 1 DEAF COC(=O)C1=CC=COc2oc3cc(C)cc(O)c3c(=O)c21 14490933 SEBVTYCKKTZQMP-UHFFFAOYSA-N 300.266 2.270 0 1 DEAF biogenic Cc1cnc(N2CCOCC2)nc1NCCOc1ccccc1 82202276 SMRWZXIFLDXGAV-UHFFFAOYSA-N 314.389 2.113 0 1 DEAF COc1cc2sc(C(=O)C[C@H](C)C(=O)O)nc2nc1OC 1911586166 XLORXJTXWZTTNE-LURJTMIESA-N 310.331 2.002 0 1 DEAF CN(CCCN1C(=O)c2cccnc2C1=O)Cc1ccccc1 49109775 SCVRXTSZGJCBHY-UHFFFAOYSA-N 309.369 2.200 0 1 DEAF Cc1ccc2[nH]c(=O)n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1 40407195 KJZBBBUIVGKYQP-UHFFFAOYSA-N 324.308 2.153 0 1 DEAF NC1=NC2(CCCCC2)N(OCCCc2ccccc2)C(N)=N1 89454940 CSZGLILTNKZVIX-UHFFFAOYSA-N 315.421 2.156 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H](S(C)(=O)=O)C1)O2 587407700 CGMNRCPUVYWSCW-MEDUHNTESA-N 323.414 2.268 0 1 DEAF COc1cc(OC)c2[nH]c([C@@H](O)c3cccc(O)c3)nc2c1 586891995 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COc1ccc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1 144772709 WHVSZEYDZMOBQD-AWEZNQCLSA-N 312.373 2.480 0 1 DEAF CC(=O)O[C@@H]1[C@@H](C)C[C@]23[C@H]4CCCN2CCC[C@@H]3[C@H]1C[C@H]4O 238773073 GINOADVIBBPBEW-XFCWKACOSA-N 307.434 2.200 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)O[C@H]1CN2CCC1CC2 13761085 HBNLYLTXNASDDE-AWEZNQCLSA-N 310.781 2.182 0 1 DEAF CC(=O)O[C@H]1CC(CCN2CCCCC2)=CC[C@H]1OC(C)=O 169327460 STMIWGQCDPHAHW-SJORKVTESA-N 309.406 2.446 0 1 DEAF NC(=O)c1c(-c2ccc3scnc3c2)nn2c1NCCCC2 1857589051 GBGIZMVLABTYKN-UHFFFAOYSA-N 313.386 2.464 0 1 DEAF CC1=C[C@H](O)[C@@H]2C[C@H](CO)C[C@H](C)[C@H]2[C@H]1C=CC=CC(=O)O 2356416182 KUVSXNIEVWRYCQ-WKEQQPHFSA-N 306.402 2.391 0 1 DEAF CNCC[C@@H](c1ccc(Cl)c(Cl)c1)n1nnc(C)n1 58592631 ZLRRLSAVNUFCQT-LBPRGKRZSA-N 300.193 2.487 0 1 DEAF COc1ccc([Si](C)(C)c2ccc(OC)c(OC)c2)cc1O 210387338 NMUPSOYALOUNRJ-UHFFFAOYSA-N 318.445 2.241 0 1 DEAF COc1ccc2c(c1)C(=O)C(c1ccc(NC(C)=O)cc1)=[N+]2[O-] 45301147 YILMLRAHCOWCJW-UHFFFAOYSA-N 310.309 2.481 0 1 DEAF O=C1CCc2c(cccc2NC(=O)CNCc2ccccc2)N1 84687486 SKJWQLRZQACLBO-UHFFFAOYSA-N 309.369 2.300 0 1 DEAF CCCN1CCCC[C@@H](NC(=O)c2ccccc2OC)C1=O 199261929 KZFYAEKGSRGKDQ-CQSZACIVSA-N 304.390 2.216 0 3 DEAF CCN(C)C(=O)Oc1ccc2c(c1)N(CCC(=O)OC)CC2 95565822 KGRQRJIFKYCPEE-UHFFFAOYSA-N 306.362 2.063 0 1 DEAF COC(=O)N[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1 261072654 AJFDBHJWPGNNPF-MGCOHNPYSA-N 314.349 2.147 0 1 DEAF COc1ccc(OC)c(-c2nc3ccnc(N)c3[nH]2)c1OC 587927890 VUBUAWOFMPALHF-UHFFFAOYSA-N 300.318 2.233 0 1 DEAF Nc1ncc(Cl)nc1-c1nc2cc3c(cc2[nH]1)OCCCO3 587086414 JGDFXKURSMJJMQ-UHFFFAOYSA-N 317.736 2.417 0 1 DEAF C[C@@H](NC1=NS(=O)(=O)c2cccnc2N1)C1CCCCC1 13558191 XYDVGDNYVNKAIY-SNVBAGLBSA-N 308.407 2.110 0 1 DEAF Cc1nc2c(N3CCNCC3)ccnc2n1Cc1ccccc1 1857630726 DZOZZDQGFXKWDC-UHFFFAOYSA-N 307.401 2.198 0 1 DEAF O=c1oc2ccc(Cl)cc2n1S(=O)(=O)c1ccccc1 984144 GMPGXHIGMDUFNB-UHFFFAOYSA-N 309.730 2.485 0 1 DEAF Cc1ccc(C(=O)Nc2cccc([C@@]3(C)COCC(N)=N3)c2)nc1 113658958 WBJSDDKRXQAZRI-GOSISDBHSA-N 324.384 2.245 0 1 DEAF COc1cccc(CN[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@@H]2O)c1 2356625970 GWISBYNYXBBDQT-MANSERQUSA-N 313.397 2.063 0 1 DEAF Cc1ccc2c(c1)C[C@@H](C(=O)O)N2C(=O)[C@H](C)C[C@@H](C)C(=O)O 28263973 NPQDICLNLGQFLG-GYSYKLTISA-N 319.357 2.084 0 1 DEAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)Cc1ccccc1 2356859787 TYMYMRMOJGZUPG-IXDOHACOSA-N 322.474 2.226 0 1 DEAF COC(=O)c1ccc(NC(=O)c2cc(O)ccc2OC)c(O)c1 238740238 AYCPYUDKRBDMNX-UHFFFAOYSA-N 317.297 2.145 0 1 DEAF COc1cccc(CC(=O)c2cc(Oc3cncnc3)ccn2)n1 96178202 DUIFCAAULYCIDR-UHFFFAOYSA-N 322.324 2.493 0 1 DEAF COc1ccc2nc(CSc3nnc(S)s3)[nH]c2n1 587026105 URJOMDYOWWFNRH-UHFFFAOYSA-N 311.417 2.399 0 1 DEAF Cc1nc(Br)sc1-c1nc2c(O)ncnc2[nH]1 587012210 UZEKYMXCSDFAGN-UHFFFAOYSA-N 312.152 2.253 0 1 DEAF COc1nccc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c12 586924118 HXKQTIMXQUGSDL-CSKARUKUSA-N 315.354 2.411 0 1 DEAF O=C1COc2cc3[nH]c([C@H]4C[C@@H](O)c5ccccc54)nc3cc2N1 586901817 IKSWXDXTOPOGCH-XHDPSFHLSA-N 321.336 2.463 0 1 DEAF CC(=O)Nc1ccc(Cl)c(-c2nc3c(N)ncnc3[nH]2)c1 587051583 YWEUVURWLJZLDF-UHFFFAOYSA-N 302.725 2.214 0 1 DEAF COc1cccc([C@H](C)Cc2nc3c(O)nc(O)nc3[nH]2)c1 587930983 LGLDNUIJZMXPMC-MRVPVSSYSA-N 300.318 2.119 0 1 DEAF COc1ccc2c(c1)[C@]1(CSC[C@H]1C(N)=O)N(C(C)C)CC2 962090593 LTYORMWQWFKDDT-RDJZCZTQSA-N 320.458 2.005 0 1 DEAF Cn1cccc1[C@]1(C)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963233711 PYRJJORQFQMMEZ-VQIMIIECSA-N 321.380 2.436 0 1 DEAF COc1ccc(-c2cnnc(NCc3cnc(C)cn3)n2)cc1 12466428 BWBLXDUZOPKOEK-UHFFFAOYSA-N 308.345 2.258 0 1 DEAF CN1[C@H]2CC[C@@H]1CC(n1cnc3cc(N)c(Cl)cc3c1=O)C2 10169 ITQCFPMOKWMQBM-ZACCUICWSA-N 318.808 2.430 0 1 DEAF COc1cccc(CCN[C@@H]2CC(=O)N(c3ccccc3)C2=O)c1 336818 WIPRFUKMMSZMDI-QGZVFWFLSA-N 324.380 2.159 0 1 DEAF CC[C@@H]1CCCCN1CCCNC(=O)[C@@H]1CCC(=O)N1C(C)C 4676518 MGRYODOYTBAHBE-CVEARBPZSA-N 323.481 2.157 0 1 DEAF CN1C(=O)[C@@H](C(=O)NC(C)(C)C)[C@H]2C[C@@]1(C)Oc1ccccc12 100310427 GAAJQQSXBNBRKN-WPKBUWHJSA-N 316.401 2.272 0 1 DEAF COc1cc([S@@](C)=O)ccc1-c1nc2nccc(OC)c2[nH]1 26295060 BTIDPTHDHPXRCZ-QFIPXVFZSA-N 317.370 2.380 0 1 DEAF CC[C@]1(c2ccccc2C)C(=O)N(C(=O)OC)N1C(=O)OC 66138392 BISVJFXFICDRKQ-HNNXBMFYSA-N 306.318 2.192 0 1 DEAF C[C@@]12CCC(=O)[C@]1(O)CC[C@@H]1[C@@](C)(CC(=O)O)C(=O)CC[C@]12C 38305038 PUZKHWFCLGKPQB-VGLCKJCNSA-N 322.401 2.347 0 1 DEAF Cc1cccc(C[C@@H](C)n2nnc3c(N)nc(C4CC4)nc32)n1 84704008 SXTJZHMGHBEGKL-SNVBAGLBSA-N 309.377 2.188 0 1 DEAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587235831 QIRRFDJYCDEIJI-RYUDHWBXSA-N 321.384 2.244 0 1 DEAF Cc1ccc(OCc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 587565376 DXWUTPLLLUOQDA-UHFFFAOYSA-N 306.329 2.426 0 1 DEAF CO[C@H](C)COC1CCC(c2nc3c(N)ncnc3[nH]2)CC1 587952934 YCUWUQOPUHZNLD-KPPDAEKUSA-N 305.382 2.013 0 1 DEAF CN1CCN(c2ccc3nc([C@H]4CC[C@@H](O)CC4)[nH]c3c2)CC1 586895853 AGGSCIRXQCESFS-OTVXOJSOSA-N 314.433 2.333 0 1 DEAF COc1ncc(F)cc1-c1nc2cc(S(=O)(=O)O)ccc2[nH]1 587175815 IGQKGHQQRIHBOY-UHFFFAOYSA-N 323.305 2.019 0 1 DEAF CN(C)c1ncnc(Cl)c1[C@@H]1NCCc2ccc(O)cc21 963342688 RVEIGKDDOPNIJQ-CYBMUJFWSA-N 304.781 2.137 0 1 DEAF CC(=O)N1C[C@H](NC(=O)OCCCCC2CCCCC2)C1=O 1772643481 YFGQQEXFADUFBO-AWEZNQCLSA-N 310.394 2.221 0 1 DEAF COC(=O)C(C)=CCc1cc2ccc(OC)c(O)c2oc1=O 2356384543 KXEJCMRLSGMAAK-UHFFFAOYSA-N 304.298 2.169 0 1 DEAF CCOn1c(Sc2ccccc2)c(C2CC2)c(=O)[nH]c1=O 103199292 XURMYERZLLKDKL-UHFFFAOYSA-N 304.371 2.014 0 1 DEAF C[C@@H]1CCCC=C[C@@H]2C[C@H](OC=O)C[C@@H]2[C@H](O)C=CC(=O)O1 2356715206 FYSPUNXLASVJRH-RBGFHDKUSA-N 308.374 2.143 0 1 DEAF COc1ccc([C@@H]2c3ccccc3O[C@H]3N=CNC(=O)[C@@H]32)cc1 64453831 RJHVLDPMTXYZLZ-SOLBZPMBSA-N 308.337 2.320 0 1 DEAF CCC(=O)N1CC[C@@](C)(C(=O)Nc2ccc3c(c2)OCCO3)C1 61926872 ZMOLBRSQPSMOLY-QGZVFWFLSA-N 318.373 2.045 0 3 DEAF CCC[C@@H]1C[C@@H]2OC(=O)c3c(O)c(OC)c(OC)c(O)c3[C@@H]2O1 14594809 PENJPRTUMCYFEC-BFHDXFOESA-N 324.329 2.284 0 1 DEAF biogenic O=C(c1ccccn1)c1cccc(-c2nnn3ccccc23)n1 221035165 NYYXPCCPMFLASS-UHFFFAOYSA-N 301.309 2.417 0 1 DEAF C[C@H]1[C@H]2[C@@H](CN1Cc1ccccc1)[C@@H](CO)[C@@H]2N1CCCC1 84668927 YKCXNSAIVWHWKR-UJCHZGTJSA-N 300.446 2.210 0 1 DEAF CN(C(=O)N(C)c1cccc(NC(=O)CN)c1)c1ccccc1 653831369 FBWYCXWCHSJMCT-UHFFFAOYSA-N 312.373 2.276 0 1 DEAF COC(=O)c1cc2nc([C@H](C)Sc3ncccn3)[nH]c2cn1 586963786 PKHDMLKGRCAWOU-QMMMGPOBSA-N 315.358 2.388 0 1 DEAF COc1ccc(S(=O)(=O)Cc2nc3ccc(O)cc3[nH]2)cc1 586919971 BFNARGHNZVJWRS-UHFFFAOYSA-N 318.354 2.251 0 1 DEAF COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@H]2C[C@@H]2C)c1C 5700685 MHXMUCFSPHYNNO-WHGOUJPWSA-N 307.346 2.189 0 1 DEAF Cc1cc(C)n2nc(CC(=O)N[C@H]3CCC[C@H](C)[C@H]3C)nc2n1 13147386 RIJPKCPIJWRPGM-GDLCADMTSA-N 315.421 2.225 0 1 DEAF COc1cc(CNC(=O)C(=O)c2c[nH]c3ccccc23)ccc1O 13760658 KOTFZRCPKVQWPP-UHFFFAOYSA-N 324.336 2.381 0 1 DEAF COc1cccc(NC(=O)CCC(=O)NCc2ccco2)c1 421691 FBXDQOSNQLACFM-UHFFFAOYSA-N 302.330 2.323 0 3 DEAF Cc1csc2c(=O)n(COCc3ccccc3)c(=O)[nH]c12 1645974 FOFNRUSBIDHFPY-UHFFFAOYSA-N 302.355 2.234 0 1 DEAF COc1ccc(Cn2ccc3nc(C)c(C(=O)O)cc3c2=O)cc1 6769854 HHLBOSISSVJZKB-UHFFFAOYSA-N 324.336 2.460 0 1 DEAF CC(C)(C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCCCC1 101071717 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CC1CCC(NC(=O)N(Cc2ccccn2)n2cnnc2)CC1 1857752694 UYDLFBKWYAQTOA-UHFFFAOYSA-N 314.393 2.100 0 1 DEAF CC(C)(CO)CNC(=O)[C@]1(C)CON=C1c1ccc(Cl)cc1 768954 JMYLZZLSWGVQQK-MRXNPFEDSA-N 324.808 2.215 0 1 DEAF Cc1ccc2c3c(c(=O)oc2c1)CN(C[C@H](C)N(C)C)CC3 27743057 YYWVICMEBPUGPU-ZDUSSCGKSA-N 300.402 2.410 0 1 DEAF CCN(CC)c1ncccc1CNC(=O)[C@H](C)n1cccn1 20784742 HSRKPOUGSJFDSK-ZDUSSCGKSA-N 301.394 2.002 0 1 DEAF COc1ccc(C=C[C@H](C=CCNC=N)NC=N)cc1OC 2356586645 JENSDRCOEGISIS-AWEZNQCLSA-N 302.378 2.035 0 1 DEAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@@H]2c1cccc(Cl)c1 71332519 FANTUJFFRGACFC-CZUORRHYSA-N 322.744 2.444 0 1 DEAF Cn1cc([C@@H](NC(=O)CCc2ccsc2)C2CC(O)C2)cn1 230565393 VFRVPQJTLASTBS-PXCJXSSVSA-N 319.430 2.043 0 1 DEAF C[C@@H](C(=O)n1ncc2ccc(Cl)cc2c1=O)n1cccn1 587652451 FFWAUHDTHUXCKG-VIFPVBQESA-N 302.721 2.148 0 1 DEAF O=C(C[C@]1(C(=O)O)NCCc2ccc(O)cc21)c1ccccc1 963341132 LBTQCIWGUSAPDV-SFHVURJKSA-N 311.337 2.091 0 1 DEAF COC(=O)c1cc([C@@]2(C)NCCc3cccc(Cl)c32)c(N)[nH]1 963391107 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0 1 DEAF O=C(Cn1ncc2c3ccccc3nc-2c1O)Nc1cccnc1 101788952 IHSBIEPWFXMRSJ-UHFFFAOYSA-N 319.324 2.275 0 1 DEAF O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)C1(N2CCCCC2)CC1 101070617 CEZQNMXBDYZVET-RQUIFVOESA-N 318.461 2.061 0 1 DEAF COc1ccc2[nH]c3c(c2c1)C[C@@H](C(F)(F)F)N[C@@H]3C(=O)O 28948187 HLJKZFNSLBKVMZ-JQWIXIFHSA-N 314.263 2.379 0 1 DEAF COc1cc(C[C@](C)(O)Cc2ccccc2F)nc(OC)n1 28655593 IIVVPEZBVUSKJC-MRXNPFEDSA-N 306.337 2.169 0 1 DEAF O=C1CCc2cccc(c2)Oc2ccc(cc2)CCNC(=O)CN1 26569823 JFOIPPALXBKVEX-UHFFFAOYSA-N 324.380 2.200 0 1 DEAF N#Cc1ccc(COc2ccc([C@H]3CC[C@@H](C(N)=O)N3)cc2)cc1 145536830 MZKCYGFIAOHCFN-MSOLQXFVSA-N 321.380 2.416 0 1 DEAF COc1cc(CC(=O)Nc2sccc2C(N)=O)cc(OC)c1 71318839 GXVXRLHYFHKHNU-UHFFFAOYSA-N 320.370 2.045 0 1 DEAF COC(=O)/C=C1\C=C(c2ccc(Br)cc2)C(=O)O1 45364055 XZMHDDJJPRXUOW-JXMROGBWSA-N 309.115 2.446 0 1 DEAF O=C(NCc1ccc(F)cc1Cl)[C@H]1CC(=O)N(C2CC2)C1 95565046 SLDGLTYRAJJVSE-JTQLQIEISA-N 310.756 2.106 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(C[C@@H](C(=O)O)C1(C)C)[C@@H](C2)C3=O 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COC(=O)C(C)=CCc1cc2ccc(O)c(OC)c2oc1=O 2356638205 VOYTXVCFUOMPAS-UHFFFAOYSA-N 304.298 2.169 0 1 DEAF Cc1ccc(-c2nnc(N3CCC(C(N)=O)CC3)s2)cc1 66136506 NFGBSXLARAJBBS-UHFFFAOYSA-N 302.403 2.215 0 1 DEAF Nc1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1 29048119 XBESCJVITPKCJA-UHFFFAOYSA-N 306.329 2.299 0 1 DEAF in-vivo CC[C@H](C)[C@@H]1NC(=O)C[C@@H]2CCC(=O)[C@H]2CC=CCCOC1=O 2356864638 VXNXEXBBMYGFHB-WSMBLCCSSA-N 321.417 2.396 0 1 DEAF C/C=C1/CN2[C@H]3C[C@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4Nc1c(OC)cccc15 238752035 UVDAFVKYOBEQPK-QIGHCPNRSA-N 322.408 2.349 0 1 DEAF COC(=O)c1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2n1 587059063 LSYUBISPFJDIDP-GFCCVEGCSA-N 317.732 2.480 0 1 DEAF Clc1ncc(-c2nc3nc(Br)c[nH]c-3n2)cn1 587086257 ZNMPJCCWDMSBGN-UHFFFAOYSA-N 311.530 2.177 0 1 DEAF CCOC(=O)Cc1ccc2nc(-c3csc(O)n3)[nH]c2c1 587017980 QSEHEQLQGPUFQY-UHFFFAOYSA-N 303.343 2.498 0 1 DEAF Cn1cc(-c2ncc(-c3nc4cccc(C(N)=O)c4[nH]3)s2)cn1 587021690 NRLOWTKJBQPGKF-UHFFFAOYSA-N 324.369 2.186 0 1 DEAF N=c1[nH]c2nc(/C=C3\OC(=O)c4ccccc43)nc-2c(Cl)[nH]1 586907804 XOWHVJQFFWNUPR-YVMONPNESA-N 313.704 2.039 0 1 DEAF Cc1c(C(=O)O)sc2c1C(=O)N/C(=C/N1CCCCC1)N2 958054866 RXZJDGSJOXKHSS-CLFYSBASSA-N 307.375 2.195 0 1 DEAF Cc1ccnc2c1CCN[C@H]2c1cccc(O[C@@H](C)C(=O)O)c1 963073617 WNDGVSSSBLGKFD-LRDDRELGSA-N 312.369 2.477 0 1 DEAF O=C(Nc1ccccc1F)c1cncc(N2C[C@@H]3C[C@H](C2)N3)c1 1857553218 UQFKSUCKQFVMKL-BETUJISGSA-N 312.348 2.024 0 1 DEAF CNC(=O)CCN[C@]1(c2ccccc2Cl)CCCCC1=O 1857567973 JLBVZJAELYXGBI-INIZCTEOSA-N 308.809 2.404 0 1 DEAF CCCCN1C(=O)COc2cc(CN3CCOCC3)ccc21 103245206 HXPQOKOFGYGMFO-UHFFFAOYSA-N 304.390 2.044 0 1 DEAF C=CC[C@@H]1N(c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@]12O3 101776137 CVIIEVKDNDVREO-PQKJENKHSA-N 311.337 2.002 0 1 DEAF CC(=O)Nc1nc(C)c(-c2nc(CC(C)(C)[C@H](C)O)no2)s1 103255039 GLQCVWRAOZDVOA-QMMMGPOBSA-N 324.406 2.409 0 1 DEAF C[C@H]1[C@H]2Cc3ccc(C(N)=O)c(N)c3[C@@]1(C)CCN2CC1CC1 101198862 MUEWNLFTXXPHJW-CQOVVYFZSA-N 313.445 2.302 0 1 DEAF CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3CCC(=O)[C@]31C)OC(=O)[C@@H]2C 73140300 SLDGZDXXRTZQAQ-WUYYVTOLSA-N 308.374 2.121 0 1 DEAF CCOC(=O)[C@@]12C(=O)OCC=C1CO[C@H]2c1ccc(Cl)cc1 71332788 JTURMADTTUEYJL-XJKSGUPXSA-N 322.744 2.444 0 1 DEAF O=c1oc2ccccc2c(O)c1C1=NN[C@H](c2cccnc2)C1 49053349 WFCPJLWXUKXDGW-LBPRGKRZSA-N 307.309 2.332 0 1 DEAF C[C@H]1CCCCN1S(=O)(=O)c1cccc(N2CCCC2=O)c1 95587928 FCKFTJUSWBCXQG-ZDUSSCGKSA-N 322.430 2.377 0 1 DEAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2c(N)ccnc2[nH]1 587070584 QXSDKZHJTJYJIQ-SNVBAGLBSA-N 301.781 2.479 0 1 DEAF COC(=O)[C@@H]1CCCC[C@]12NCCc1c2c(C(C)C)nn1C 962915713 AXMOGFLOFYBVIX-SJCJKPOMSA-N 305.422 2.248 0 1 DEAF NC[C@@]1(Cc2ccc(F)cc2)NCCc2nc3ccccn3c21 962984279 MOBGIFUKSVVFIP-GOSISDBHSA-N 310.376 2.016 0 1 DEAF N[C@H]1CCc2c(cccc2NS(=O)(=O)c2ccccc2)C1 1772596869 QFXGQSWPJWQNJP-ZDUSSCGKSA-N 302.399 2.303 0 1 DEAF CC(C)=C[C@H]1[C@H](CO[P@@](=O)(O)OP(=O)(O)O)C1(C)C 13542932 AORLUAKWVIEOLL-IUCAKERBSA-N 314.211 2.451 0 1 DEAF in-vitro O=C(NCc1ccccc1F)[C@@H]1CCCN(c2cnccn2)C1 6746781 NIISQWSECSBQDO-CQSZACIVSA-N 314.364 2.149 0 3 DEAF Brc1cnc2ccc(NCc3ccccn3)nn12 74387973 XHLXTEOPOBFFFJ-UHFFFAOYSA-N 304.151 2.499 0 3 DEAF Cn1cc([C@@H]2CCN=C(N)N2)c2ccc(Br)cc21 45260165 NKNWCLYTFMLDCS-NSHDSACASA-N 307.195 2.290 0 1 DEAF CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccc(C)cc2[n+]1[O-] 40979998 XJLDIBFLNGWHHX-UHFFFAOYSA-N 324.336 2.259 0 1 DEAF Cc1nnc([C@H]2CC[C@H]3[C@@H](CCN3Cc3ccccn3)O2)o1 299842583 UABZBXIZQAJSDR-RRFJBIMHSA-N 300.362 2.268 0 1 DEAF Oc1ccccc1C1(c2nc3c(O)nc(S)nc3[nH]2)CC1 586897300 ZKNPHBCZBUCKNH-UHFFFAOYSA-N 300.343 2.133 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cnc3nncn3c1C)O2 587394635 XGIQLKQRDJONED-QGZVFWFLSA-N 323.356 2.204 0 1 DEAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C[C@@H]1C=CC(=O)O1 13823416 USMLAOXPTZITDG-FAAYRAOTSA-N 313.397 2.398 0 1 DEAF CN(Cc1cccc(Cl)c1)c1ccc2nc(N)nc(N)c2n1 26501644 FALFSKIAIYDYRZ-UHFFFAOYSA-N 314.780 2.479 0 1 DEAF C/C=C1/CN2[C@H]3C[C@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4Nc1ccc(OC)cc15 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O=C1OCCN1c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587556649 BZDLRJRZSCCBTH-UHFFFAOYSA-N 324.296 2.060 0 1 DEAF O=C(O)CCC[C@]1(c2cccnc2)NCCc2ccc(O)cc21 963328783 IVYWZYAUIZLRSV-GOSISDBHSA-N 312.369 2.431 0 1 DEAF O=C1CCC2(C[C@H]1CC[S@@](=O)c1ccccc1)OCCO2 5924591 LQCLCMHZLROSCH-ASSNKEHSSA-N 308.399 2.297 0 1 DEAF CCNc1cc(=Nc2cc(C)cc(C)c2)[nH]n2c(C(N)=O)cnc12 1857772940 PBUBVSRCSMBPLK-UHFFFAOYSA-N 324.388 2.042 0 1 DEAF O=C(Nc1nccs1)c1nc(-c2cccs2)nc(O)c1O 28820270 ZTEAMFIIAFKJSO-UHFFFAOYSA-N 320.355 2.325 0 1 DEAF OC[C@@H]1CC[C@H](n2cnc3c(NC4CCCC4)ccnc32)O1 27318007 GPJWNZKHYBTVFX-GXTWGEPZSA-N 302.378 2.456 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21 28107315 MVSLAIDPVNAJAA-IXOXFDKPSA-N 313.419 2.147 0 1 DEAF OC[C@@H]1Cc2cc3c(cc2O1)OC[C@H]1c2ccc(O)cc2O[C@H]31 2356708601 VWAZLAYRGVPSQN-KQYVJACZSA-N 312.321 2.298 0 1 DEAF CN1CCc2cc3c(c4c2[C@H]1[C@H](O)c1cc(O)ccc1-4)OCO3 14618045 ZGGXXOSROSMGGX-DLBZAZTESA-N 311.337 2.364 0 1 DEAF biogenic 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COc1c(C)c(O)cc2c1C(=O)[C@H](O)[C@H](c1ccc(O)cc1)O2 14761131 ACBMIOXLRKBKCN-RDJZCZTQSA-N 316.309 2.092 0 1 DEAF biogenic C[C@]12C[C@@H]3C=C[C@H]1[C@H](O)[C@@H]1[C@@H](C[C@@]14CC[C@@H](CO)C4)[C@@](O)(C3)C2 85547498 ZRXAUMZXTUSIRH-CVKGAUIHSA-N 318.457 2.499 0 1 DEAF biogenic,in-vitro CC(=O)Nc1ccc(-c2cccc(CN(C)C(=O)CN)c2)cc1 143804952 RNONPWSPJFXTTB-UHFFFAOYSA-N 311.385 2.229 0 1 DEAF Cc1ccnc2[nH]c([C@@H](C)Sc3nc(N)cc(O)n3)nc12 586963178 XXSOUTBRLXFRTC-SSDOTTSWSA-N 302.363 2.197 0 1 DEAF Cc1nc(N(C)C)ncc1-c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587195850 LBFZASXOIRMYQY-UHFFFAOYSA-N 322.372 2.279 0 1 DEAF COC(=O)c1cc(Cl)c2[nH]c(/C=C\S(C)(=O)=O)nc2c1 586922929 DVJWKTPNYARBPP-ARJAWSKDSA-N 314.750 2.018 0 1 DEAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccc(O)nc1 963636462 QYOXYRYVKMEROQ-QGHHPUGFSA-N 300.358 2.428 0 1 DEAF CO[C@@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC[C@H]2O[C@@]12C 13310014 DWPSZWXJNGIASS-ZACBEJGHSA-N 324.417 2.384 0 1 DEAF CC1=C[C@]2(C)O[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3[C@H]2N=C1 169342763 NULHMWKTFNYPIV-AGKAMYEXSA-N 324.380 2.289 0 1 DEAF Cc1ccc(Cn2cc(COC(=O)N3CCCC3)nn2)cc1 203463188 ILQONMAGICXIBH-UHFFFAOYSA-N 300.362 2.367 0 3 DEAF Cc1cc(NC(=O)c2sc(N)c(C(N)=O)c2C)ccc1F 1857584789 DEVSGYYAIXXPFF-UHFFFAOYSA-N 307.350 2.437 0 1 DEAF CC(=O)NCCN(C)c1cccc(OCCCCCCN)c1 1857640316 DKUAXKVDMIDYOC-UHFFFAOYSA-N 307.438 2.157 0 1 DEAF CC(=O)N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O 26375550 FODYDAHPOMAFJC-INIZCTEOSA-N 311.316 2.077 0 1 DEAF O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1COC1 115887518 ZESIBRZOSQEVRT-PLNGDYQASA-N 305.721 2.011 0 1 DEAF O=C(O)CNC1CCC2(CC1)CCN(c1ccncc1)CC2 28755455 SOVYOPFEGIGRIO-UHFFFAOYSA-N 303.406 2.285 0 1 DEAF COC(=O)CNC(=O)c1ncc(-c2ccc(Cl)cc2)cc1O 117534645 BYGKIXAXITXFDW-UHFFFAOYSA-N 320.732 2.010 0 1 DEAF CC(C)(CO)CN[C@H]1CCCN(C2Cc3ccccc3C2)C1 32534788 RPLWIBHDMPLLFI-KRWDZBQOSA-N 302.462 2.226 0 3 DEAF CCCCCn1nnnc1[C@]1(C)CCC(=O)N1Cc1ccco1 95602651 NPCOZDMVGXTVPU-INIZCTEOSA-N 317.393 2.494 0 3 DEAF C1=CC2=NC1=Cc1ccc([nH]1)Cc1ccc([nH]1)C=c1ccc([nH]1)=C2 263636799 IQDRAVRWQIIASA-UHFFFAOYSA-N 312.376 2.236 0 1 DEAF Oc1nc(O)c2cc3c(nc2n1)C[C@@H]3Cc1ccc2c(c1)OCO2 587562577 GFUZURAIOZZHEP-VIFPVBQESA-N 323.308 2.047 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@H]1CNC=O)[C@@H](C2)C3=O 587432350 KRYYVYWNHSPMIS-XAYKYTGQSA-N 315.369 2.118 0 1 DEAF CN(C)c1ccc(NC(=S)NCCCn2ccnc2)cc1 13679596 PUIJIUXPKVPGNU-UHFFFAOYSA-N 303.435 2.326 0 1 DEAF Cc1cc2cc(C(=O)N3CC[C@H](O)[C@]4(CCCO4)C3)ccc2o1 299850840 YMACPJUCWMMSHT-WMZOPIPTSA-N 315.369 2.497 0 1 DEAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2c(O)nc(S)nc2[nH]1 587164397 UPQQDBVGXWVSOZ-JTQLQIEISA-N 319.365 2.137 0 1 DEAF COc1cc(OC)c2nc(-c3c(N)cncc3OC)[nH]c2c1 587254445 QEPZZIMEIQYJFG-UHFFFAOYSA-N 300.318 2.233 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1-c1nccn(C)c1=O 587873271 XDJGSUPRVHERSZ-UHFFFAOYSA-N 314.320 2.171 0 1 DEAF Nc1cc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2cc1N 586924431 QDMRRVGUPRFKBB-SREVYHEPSA-N 314.370 2.172 0 1 DEAF N[C@]1(c2nc3nc(Cl)c[nH]c-3n2)C[C@H]1c1ccccc1F 587156466 NSLPCUIXZYYQRK-RMLUDKJBSA-N 303.728 2.439 0 1 DEAF O[C@H](CNCCOc1ccc(F)cc1)COc1ccccc1 169336817 GXBMHJREHDVXCY-OAHLLOKOSA-N 305.349 2.234 0 1 DEAF CN1CCN(C(=O)c2nc3c(Cl)cc(Cl)cc3[nH]2)CC1 13678220 VJLNEEAKLMXGQX-UHFFFAOYSA-N 313.188 2.257 0 1 DEAF CC(C)(CN)CNc1nc(-c2ccncc2)nc2cnccc12 1857548583 LISLXKHKNUTYFU-UHFFFAOYSA-N 308.389 2.484 0 1 DEAF COC(=O)N[C@H](c1cccc(C)c1)[C@@]1(C(=O)OC)CCCC1=O 7992454 MVBCUYWFYQDDSF-RHSMWYFYSA-N 319.357 2.305 0 1 DEAF CCCSc1nc2c(O)n[nH]c(=O)c2n1Cc1ccccc1 8686004 YKVBIJZNYSXOSP-UHFFFAOYSA-N 316.386 2.376 0 3 DEAF COc1cc2c(cc1CO)CC[C@@H]1[C@]2(C)CC[C@H](O)[C@@]1(C)CO 27102579 OHZUHAHPIDQSNL-HCXYKTFWSA-N 320.429 2.161 0 1 DEAF O=C1NC(=O)N(c2ccc3[nH]cnc3c2)[C@@H]1c1ccc(F)cc1 113894497 CEZNAXCARYIAEU-CQSZACIVSA-N 310.288 2.500 0 1 DEAF CC(=O)NCc1ccc(CN2CCN(c3ccccn3)CC2)cc1 28003187 SGSCFZRCBNZVLZ-UHFFFAOYSA-N 324.428 2.040 0 1 DEAF N=C(N)c1ccc(-c2nnc(-c3ccc(C(=N)N)cc3)s2)cc1 27646986 KCMHEORKRQLKQQ-UHFFFAOYSA-N 322.397 2.440 0 1 DEAF CC(C)[C@H](NC(=O)/C=C/C=C/c1ccc2c(c1)OCO2)C(=O)O 64373202 LUPVYLXDMAVPDR-ZBBXFQFBSA-N 317.341 2.210 0 1 DEAF COC(=O)C[C@@H]1C[C@@]12C(=O)Nc1ccc(Br)cc12 28572140 WSYCBADDYIAWCU-FUXBKTLASA-N 310.147 2.222 0 1 DEAF CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(OC)cc2)CC1 61903609 INCZVRMHPIITSH-ZDUSSCGKSA-N 304.390 2.074 0 3 DEAF Cc1cc(Nc2cccc(Cl)c2)n2nc(OCCN)nc2n1 73294827 QUDUHKFNQCSGIX-UHFFFAOYSA-N 318.768 2.167 0 1 DEAF O=C(NCc1cn(Cc2ccccc2F)nn1)c1ccccc1 1911571294 FZWUQRVFOWQRKW-UHFFFAOYSA-N 310.332 2.396 0 1 DEAF O=C(N1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@H]2C1 49072283 IBFVSVMMGQSHEP-MRXNPFEDSA-N 313.401 2.034 0 1 DEAF COc1cccc2c1NC(=O)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587400196 LKKRBZNQSKCENZ-GOSISDBHSA-N 324.336 2.399 0 1 DEAF C[C@@H]1C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@H]23)OC1=O 1857648910 ZZJDHIZRVHSRHS-MVBCEDKMSA-N 300.310 2.266 0 1 DEAF COc1cccc(Nc2cc(NC(=O)CCC(=O)O)ncn2)c1 1857772394 YJWUATLBYVYAPA-UHFFFAOYSA-N 316.317 2.032 0 1 DEAF O=C(COc1nnnc2ccccc12)N1CCCc2ccccc21 2643694 DVZIPCOTDZSUJI-UHFFFAOYSA-N 320.352 2.383 0 3 DEAF CN1CCN(C(=O)c2ccc(COc3ccccc3)o2)CC1 50079716 JUAPIXCERUGAJP-UHFFFAOYSA-N 300.358 2.246 0 1 DEAF O=C(O)c1ccc2c(c1)CCCN2C(=O)c1ccc(O)cc1O 319802280 JEHYKCUEGVTVPG-UHFFFAOYSA-N 313.309 2.389 0 1 DEAF CCNC(=O)[C@]1(C)CCCN(CCOc2ccc(OC)cc2)C1 61898033 PGRWIZATDWGAHM-GOSISDBHSA-N 320.433 2.312 0 3 DEAF Cc1cc(-c2cnnc(NCc3cn4cccnc4n3)n2)c(C)o1 39387947 WICHURNNXQBUDD-UHFFFAOYSA-N 321.344 2.403 0 1 DEAF C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(C)=O)C=C(C)CCC1=O 17003359 PWCPLQYPMUQINQ-HRCADAONSA-N 304.342 2.271 0 1 DEAF biogenic CC[C@H](ON1C(N)=NC(N)=NC1(C)C)c1ccc(Cl)cc1 45227013 FTMCXKAMRDFGFQ-NSHDSACASA-N 309.801 2.404 0 1 DEAF CCN(CC)CCCNCCCCNCCCN(CC)CC 40506061 DLZJAFZWCIIMLO-UHFFFAOYSA-N 314.562 2.410 0 1 DEAF O=C(NCCc1ccc(O)cc1)c1cc(=O)oc2ccccc12 238733357 NDGBLTXHLFJWAK-UHFFFAOYSA-N 309.321 2.471 0 1 DEAF CC(=O)C[C@H](OC(C)=O)C1=CC[C@@H]2[C@H](C[C@@H]1C)OC(=O)[C@@H]2C 254239113 XXKCCBFCBFYRGB-MKBGHXCMSA-N 308.374 2.431 0 1 DEAF Cn1c(=O)c2c(-c3cccc4ccccc34)c[nH]c2n(C)c1=O 653692168 ZTGDEVMNYIMYSS-UHFFFAOYSA-N 305.337 2.386 0 1 DEAF COC(=O)C[C@@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445480 ZKJFKHQLUBQJHR-PXAZEXFGSA-N 304.342 2.401 0 1 DEAF Nc1ccn2c1[C@]1(CNC2)CC(=O)c2ccc3c(c2O1)CCCC3 587518858 RHQJGTLVYSBFFN-LJQANCHMSA-N 323.396 2.371 0 1 DEAF Oc1nc(O)c2ccc(-c3cccc(Br)n3)nc2n1 587367349 WHCWGNACQXDSPR-UHFFFAOYSA-N 319.118 2.261 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(O)cc2[nH]1 587231180 MJPKETOVTXVDQW-OLZOCXBDSA-N 317.389 2.305 0 1 DEAF COc1ccc(CNC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1 5870123 KTTVWAHNHWBAHY-IJEWVQPXSA-N 315.369 2.067 0 1 DEAF COC(=O)[C@H](CNC(C)=O)c1cccc2ccc(OC)cc12 13738657 XPDVXTZDBRTBDR-MRXNPFEDSA-N 301.342 2.241 0 1 DEAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2OC)cc1 2356581357 SVWWOYQFWYYDLH-DLBZAZTESA-N 316.309 2.438 0 1 DEAF C[C@@H]1CNC(=O)c2c(C(=O)Nc3cccc(Cl)c3)ncn21 61921857 MMAUTUHGSCRMRK-MRVPVSSYSA-N 304.737 2.093 0 3 DEAF COc1cc(Cc2cnc(N)nc2N)c(C2CC2)cc1OC 40430286 BOIPSMBURQLWPD-UHFFFAOYSA-N 300.362 2.126 0 1 DEAF O=S1(=O)N[C@H](Cc2ccccc2)COc2cc(F)ccc21 96021291 IPYAXWUVRUNRKZ-CYBMUJFWSA-N 307.346 2.108 0 3 DEAF CC(C)n1nc(-c2ccc3c(N)noc3c2)c2c(N)ncnc21 142642764 NAZLRAXQCLGWTD-UHFFFAOYSA-N 309.333 2.380 0 1 DEAF CN1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1 95894058 OLJSHOKRTHRQKM-RCCFBDPRSA-N 323.396 2.497 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(CC(=O)NC[C@H]1C)CC2=O 587487373 VJGRCUJSXMQJPT-QGHHPUGFSA-N 303.358 2.205 0 1 DEAF COc1cc(OC)c2[nH]c([C@H](N)Cc3cscn3)nc2c1 587029620 RRGKEHPONGYEHS-SNVBAGLBSA-N 304.375 2.279 0 1 DEAF Nc1nc(O)c2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2n1 587153132 WIUHXABXIBLQQZ-NKWVEPMBSA-N 303.272 2.190 0 1 DEAF N=C(N)c1ccc2nc(CCOc3ccc(C=O)cc3)[nH]c2c1 587566479 OEIYYCVOKJWVCU-UHFFFAOYSA-N 308.341 2.281 0 1 DEAF COc1ccc2ccc3c(c2c1)[C@H](CNS(C)(=O)=O)CC3 1857650106 HVMQNZKJECYRTM-ZDUSSCGKSA-N 305.399 2.427 0 1 DEAF O=C(N[C@@H]1CCc2ccccc21)[C@H]1CCCN(c2cnccn2)C1 6746749 NUWBVQGOFNGLEF-DOTOQJQBSA-N 322.412 2.497 0 1 DEAF C[C@]12c3cc4c(cc3C(=O)c3occ(c31)[C@H](O)C[C@@H]2O)CCC4=O 2356479023 AOWXLLBNNMMZIH-ZRGWGRIASA-N 324.332 2.057 0 1 DEAF C[C@H](O)C1=CN2CCc3c([nH]c4ccccc34)[C@@H]2C=C1C(=O)O 2356863341 VFKKNMBKHNLYHN-QFYYESIMSA-N 310.353 2.356 0 1 DEAF CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN(C)c2ccccc2)C1 12481680 HCMDUEXIQXNBLO-HOTGVXAUSA-N 318.417 2.472 0 1 DEAF biogenic CCCN1CCC(c2nc3c(C(N)=O)cccc3n2C)CC1 40861904 PYCOJOVNVSUACM-UHFFFAOYSA-N 300.406 2.262 0 1 DEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)O)co2)cc1 82072757 LPNCKJRVJWSRDS-ZDUSSCGKSA-N 300.314 2.339 0 1 DEAF Nc1nccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12 587042386 SXRFGEHMIARTAY-QWHCGFSZSA-N 311.414 2.486 0 1 DEAF COc1cccc(CCc2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587932061 VYCDVCGYVUXAKW-UHFFFAOYSA-N 320.356 2.332 0 1 DEAF Cc1nc(N(C)C)ncc1-c1nc2cc3c(cc2[nH]1)OCCO3 587194972 PRTLXRASLOXDEG-UHFFFAOYSA-N 311.345 2.166 0 1 DEAF O=S(=O)(c1c(O)cc(F)cc1F)N1CCC2(CCC2)C1 1857568415 QHZZRFFHKCXGCS-UHFFFAOYSA-N 303.330 2.235 0 1 DEAF O[C@@H](c1cncnc1Nc1ccc(F)cc1)C1CCNCC1 1772587637 MFOPOLKVPVWJLF-OAHLLOKOSA-N 302.353 2.392 0 1 DEAF C[C@@H]1[C@@H]2C(=O)c3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1 169292741 UZBPHRWPBOWFLU-RWTORFTKSA-N 312.413 2.360 0 1 DEAF CC(C)CCN1C[C@@H]2C[C@H](C(=O)Nc3cccnc3)[C@H](C1)O2 1857617876 HHLIVXQIIDPOOH-JYJNAYRXSA-N 303.406 2.156 0 1 DEAF COc1ccc2cc(C(=O)CCN3CCCC3)c(=O)oc2c1 1857563377 BBBNKRPRXRBRGI-UHFFFAOYSA-N 301.342 2.470 0 1 DEAF COc1ccc(CN2C[C@H]3[C@H](CC(=O)N4CCCC4)[C@H]3C2)cc1 503812222 DNBJLMXKUJYVLX-NNZMDNLPSA-N 314.429 2.386 0 1 DEAF CCCCC[C@H](O)C[C@H](O)[C@@H](O)C[C@@H]1OCc2c(O)cccc21 2356324685 JPNLCADTWLAJNU-JUKXBJQTSA-N 324.417 2.407 0 1 DEAF CCN1CC(C)(C)OC(=O)[C@@H]1CC(=O)N(C)c1ccccc1 117783302 RXAUAWBFFZEKEY-AWEZNQCLSA-N 304.390 2.065 0 1 DEAF COc1ccc2c3c1OC[C@@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 2356531836 NIZIKPRAUJJONI-DEYYWGMASA-N 301.386 2.098 0 1 DEAF COc1cc2c(cc1O)OC[C@H]([C@H](O)c1ccccc1)C2=O 2356665183 XILAJGBHJRFDOR-MLGOLLRUSA-N 300.310 2.326 0 1 DEAF COc1ccc(F)cc1C[C@](O)(C1CCCC1)[C@@H]1CNCCO1 28641004 RKSAEPSMCMRCOK-ROUUACIJSA-N 323.408 2.287 0 1 DEAF CCN1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1ccccc1 65169438 QGQHAIUCHYRBEZ-GOSISDBHSA-N 308.381 2.449 0 1 DEAF COc1c(C)c(O)cc2c1C(=O)[C@@H](O)[C@@H](c1ccc(O)cc1)O2 14761135 ACBMIOXLRKBKCN-NVXWUHKLSA-N 316.309 2.092 0 1 DEAF biogenic COc1cc2c(c(O)c1OC)C(=O)C[C@](O)(c1ccccc1)O2 14728112 GDGDGXJBOLVFBL-QGZVFWFLSA-N 316.309 2.220 0 1 DEAF biogenic CCn1ncc2c(Cl)c(C(=O)NCc3cncs3)cnc21 49112481 OAORNZNPBGBOJS-UHFFFAOYSA-N 321.793 2.491 0 1 DEAF CC(/C=C/C(=O)N1CCN(C)CC1)=C\c1ccc2c(c1)OCO2 40866388 IUZMVNQENVQMHU-JIXBEWIISA-N 314.385 2.149 0 1 DEAF Fc1ccc(-c2csc(-n3cc(-c4nn[nH]n4)cn3)n2)cc1 473135821 LKMCFTQDIARYFG-UHFFFAOYSA-N 313.321 2.315 0 1 DEAF COc1ncc(F)cc1-c1nc2cc3c(cc2[nH]1)NC(=O)CO3 587175731 GGPJIYCPLAZKII-UHFFFAOYSA-N 314.276 2.104 0 1 DEAF CCOC(=O)[C@@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439587 BTFMYUDRUKMTRP-PXAZEXFGSA-N 304.342 2.401 0 1 DEAF O=C(O)c1cccc2c1CCN[C@]21CCc2c(C(=O)O)cccc21 963126663 WNXJMEILJOZHMZ-IBGZPJMESA-N 323.348 2.419 0 1 DEAF CSc1nncc(-c2cnnc(SC3CCCC3)n2)n1 1857576240 PDJDEDGQBUBZNF-UHFFFAOYSA-N 306.420 2.480 0 1 DEAF CC1=CC[C@H](C(C)(C)OC(=O)CSC[C@@H](O)CO)CC1 1857747371 RVDWSMMLQWPSQS-STQMWFEESA-N 302.436 2.141 0 1 DEAF Cc1cc(N(C)C)nc2c(C)cc(Cc3cnc(N)nc3N)cc12 29561329 BADIQHYQUJTUCI-UHFFFAOYSA-N 322.416 2.463 0 1 DEAF CC(C)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21 64499218 LMVAHLFZGWUGNF-UHFFFAOYSA-N 311.345 2.428 0 1 DEAF OC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1 39396858 IANAHQSGGKAAFD-HZPDHXFCSA-N 322.792 2.273 0 1 DEAF COc1c(O)cc2c(c1OC)CN1CC[C@@]23C=C[C@H](OC)C[C@H]13 14417721 FADGQBPUPGSTJB-GYOIFBIXSA-N 317.385 2.210 0 1 DEAF biogenic O=C(O)c1ccccc1[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1 40639524 PBHRALVQOWJUFL-OHTBPHCPSA-N 303.358 2.331 0 1 DEAF O=C(NCc1nnc2n1CCC2)c1ccc([C@@H]2CCCO2)s1 91907891 QOJLSUVFNMAYDN-JTQLQIEISA-N 318.402 2.067 0 1 DEAF CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccc(O)cc2)cc1 96258181 MAVYDRYLWFEHAH-UHFFFAOYSA-N 323.356 2.166 0 1 DEAF COc1cc2c3c(c1)O[C@](C)([C@@]1(Cl)CCOC1=O)[C@@H](C2)C3=O 587424192 XVASENJEJTUOMQ-CIISACIHSA-N 322.744 2.126 0 1 DEAF COC(=O)c1cc2nc(CCC(=O)c3ccc(N)cc3)[nH]c2cn1 587251723 MBZNFTHGCOQSRD-UHFFFAOYSA-N 324.340 2.142 0 1 DEAF COC(=O)C(=O)c1c(-c2cnn(C)c2)[nH]c2cccc(F)c12 587635755 MTDUWZKNWUIMGJ-UHFFFAOYSA-N 301.277 2.063 0 1 DEAF CN1C(=O)c2cc3ccccc3n2C[C@H]1C(=O)NCc1ccco1 1772578171 DCWSQTFJFXYGRB-INIZCTEOSA-N 323.352 2.005 0 1 DEAF OC1CN(c2ccc3ncc(-c4cc5ccccc5o4)n3n2)C1 205254228 PDXOUQHDCBQOGR-UHFFFAOYSA-N 306.325 2.323 0 1 DEAF O=C(O)CCCNc1nc(-c2ccncc2)nc2cnccc12 1857556934 VYRJRYCLYLJOLN-UHFFFAOYSA-N 309.329 2.364 0 1 DEAF CC(C)(O)[C@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)O 2356375305 YSHXHVWYYZHNIP-DZGCQCFKSA-N 304.342 2.179 0 1 DEAF CC(=O)N1C[C@@H]2[C@H](c3ccc(Br)cc3)[C@H](C1)N2C 100086241 GNIIGIJKRHLNNP-WDNDVIMCSA-N 309.207 2.077 0 1 DEAF Cn1c2c(c3ccccc31)C(=O)[C@@H](CNCc1ncc[nH]1)CC2 27737653 MFBXSLCCQGKTOX-GFCCVEGCSA-N 308.385 2.436 0 1 DEAF C/C=C1/C(=O)N2C(C(=O)O)=C3[C@H](OCCCC)CCC[C@H]3[C@H]12 28710918 ZZWPJCNMJSBJDZ-UHEBKQLESA-N 305.374 2.481 0 1 DEAF CC(=O)N[C@@H]1CSCON2CCc3c([nH]c4ccccc34)[C@@H]12 2356797862 ONUHVJOEDKXNBI-GDBMZVCRSA-N 317.414 2.208 0 1 DEAF COc1c2c(c(OC)c3ccccc13)[C@@H](O)[C@H](C(C)(C)O)O2 3965845 ZIFQTGAHILVMCO-MLGOLLRUSA-N 304.342 2.422 0 1 DEAF biogenic COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(F)cc2)C[C@@H]2CC[C@@H]1N2C 139370171 JRPRINGETIYVSV-ZQDZILKHSA-N 321.348 2.007 0 1 DEAF CCOc1cc(C(F)F)ccc1OC(=O)[C@@H](N)CCC(=O)O 89456218 IVQPARXQTISWCB-VIFPVBQESA-N 317.288 2.120 0 1 DEAF CCOc1ccccc1-c1nc(C(=O)N(C)CC(=O)O)cs1 82073812 ZKMGWHWCRBSWSN-UHFFFAOYSA-N 320.370 2.365 0 1 DEAF COC(=O)c1ccc2nc(SCCn3ccnc3)n(C)c2c1 96924266 MCPNSJNKAUCYTD-UHFFFAOYSA-N 316.386 2.349 0 1 DEAF O=C1[C@H]2C(=O)N3CCC[C@]45CC[C@@]6(Nc7ccccc7[C@@]26[C@@H]34)[C@H]1C5 95910792 CMSYVVVIPSVAIQ-ZQWMEVDHSA-N 320.392 2.092 0 1 DEAF biogenic,in-vitro Nc1ncc(Cl)nc1-c1nc(=Nc2ccccc2)s[nH]1 473154660 JXJLNHZWOSXBQU-UHFFFAOYSA-N 304.766 2.396 0 1 DEAF NC(=O)c1ccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2c1 587087208 CAWYCVVZNNWBOH-VIFPVBQESA-N 306.316 2.412 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cc(F)cnc1N)[C@@H](C2)C3=O 587429742 WOLFBXKNRNERLW-ZUZCIYMTSA-N 300.289 2.300 0 1 DEAF COCCc1ncc([C@H]2NCCc3ccc(F)c(C)c32)cn1 962088824 GSZWKJHQYTXUDP-QGZVFWFLSA-N 301.365 2.348 0 1 DEAF COC(=O)c1cccc2c1cnn2-c1cncc(C(C)(C)O)c1 1772614283 PKLUUQCHFDVAHE-UHFFFAOYSA-N 311.341 2.435 0 1 DEAF COc1ccccc1[C@@]12OC(=O)[C@@]1(C)Oc1ccccc1C2=O 5882594 DIFFJHLTSPURHJ-MSOLQXFVSA-N 310.305 2.481 0 1 DEAF CN(C)C(=O)c1ccc2c(c1)Oc1ccccc1S2(=O)=O 13606069 SJRWTJORAHZGII-UHFFFAOYSA-N 303.339 2.327 0 1 DEAF CCO[C@@H](C)n1c(Cc2ccccc2)c(CC)c(=O)[nH]c1=O 6425276 CVOYQTHXTCGABP-LBPRGKRZSA-N 302.374 2.245 0 1 DEAF CC[C@H](Sc1nc2ncccc2[nH]1)C(=O)NC[C@@H]1CCCO1 6877744 DAHUXVIXOZZVAX-JQWIXIFHSA-N 320.418 2.124 0 1 DEAF COc1ccc2nc(CN3CCN(c4ccccn4)CC3)[nH]c2c1 27301484 HNIJXTLLMCGMBB-UHFFFAOYSA-N 323.400 2.289 0 1 DEAF CCSc1nc(-n2cccn2)nc(N)c1Br 72317395 VXYGLBSNBUIORN-UHFFFAOYSA-N 300.185 2.119 0 1 DEAF CCOCCCNc1nc(N2C[C@@H](C)O[C@H](C)C2)ncc1C 82203174 XHFBIZYJLFRVNC-ZIAGYGMSSA-N 308.426 2.237 0 1 DEAF N#Cc1cccc(-c2c[nH]c3ncnc(N4CCC[C@H](N)C4)c23)c1 224888264 GCHHHYMKNXQPDG-AWEZNQCLSA-N 318.384 2.424 0 1 DEAF C[C@H]1C[C@]2(CCCCN3[C@H]([C@H]4C[C@@H](C)C(=O)O4)CC[C@H]32)OC1=O 257417712 FOGTVYCUHQOMDW-BOIDDXRWSA-N 321.417 2.277 0 1 DEAF OCc1ccc(-c2cnc3ccc(-c4cncnc4)nn23)cc1 653775793 SHZQFDRBHKMQBZ-UHFFFAOYSA-N 303.325 2.346 0 1 DEAF COC(=O)c1cc(Br)c2[nH]c(C[C@H](C)O)nc2c1 586888075 HEAGBXMIZNJPPL-LURJTMIESA-N 313.151 2.035 0 1 DEAF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2c(O)ncnc2[nH]1 587109403 OPEVOHDAODVGLL-UHFFFAOYSA-N 324.218 2.443 0 1 DEAF N=c1[nH]cc2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)nc-2[nH]1 587109675 RTLROWCYDRZCLY-UHFFFAOYSA-N 323.234 2.101 0 1 DEAF COc1cc2c3c(c1)O[C@@](c1ncnn1C)(C(C)C)[C@@H](C2)C3=O 587430715 GHMOHEAHIGAJIS-SJCJKPOMSA-N 313.357 2.123 0 1 DEAF Cc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3cc(F)ccc32)cn1 962920927 NEOXLGHHNUJSFQ-DOTOQJQBSA-N 300.333 2.392 0 1 DEAF O=C(N1CCOCC1)N1C[C@@H]2C[C@@H]1CN2c1ccc(Cl)cc1 169308374 XJKIQOQEOXVDDW-LSDHHAIUSA-N 321.808 2.055 0 1 DEAF Cc1cccc(-c2nc(N=c3cc[nH]cc3F)c3nc[nH]c3n2)n1 1857754899 VTTVMOPKTBXKIB-UHFFFAOYSA-N 321.319 2.423 0 1 DEAF CCCCCCC1=NOC[C@@]1(C)C(=O)N1CC[C@H](NC(C)=O)C1 4216305 QADTYKXYJQAMRQ-WMLDXEAASA-N 323.437 2.086 0 1 DEAF O=CN1CCc2cc3c(c4c2[C@H]1Cc1cc(O)ccc1-4)OCO3 13366139 OQSMRCAJSMEOKL-CQSZACIVSA-N 309.321 2.400 0 1 DEAF biogenic COc1ccc2nc(S(C)(=O)=O)c(NCCC(C)C)nc2c1 299856553 JSRQOCKDKSEVKL-UHFFFAOYSA-N 323.418 2.500 0 1 DEAF COc1ccc([C@H](C)N2CCOCC2)cc1OC(=O)N(C)C 299832966 UTQPMUZVBAUAEU-LBPRGKRZSA-N 308.378 2.149 0 1 DEAF CCCS(=O)(=O)N1CCC(c2nc3cncc(C)c3[nH]2)CC1 586951930 BVGBOISPOAJIGA-UHFFFAOYSA-N 322.434 2.186 0 1 DEAF CC[C@@H](C(=O)OC)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445203 XRCAUWBKQXSZQH-XWCIJXRUSA-N 304.342 2.401 0 1 DEAF COc1cc(C)c(OC)n1-c1c[nH]cc(Br)c1=O 587939418 DOGVVSYRINNZEL-UHFFFAOYSA-N 313.151 2.254 0 1 DEAF Cc1cc(C)nc(SCc2ccc3c(O)nc(O)nc3n2)n1 587562506 CQPQVJICZWPPBQ-UHFFFAOYSA-N 315.358 2.135 0 1 DEAF O=C(O)CCCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13725605 YPHCBCITNUKYGP-UHFFFAOYSA-N 315.329 2.428 0 1 DEAF COc1ccccc1Cc1nnc(C(=O)NC2CCCC2)o1 6821296 GOFUTXRSMAFSFD-UHFFFAOYSA-N 301.346 2.341 0 1 DEAF CCCCOc1cccc2c(C[C@@H]3NC(=O)N(C)C3=O)c[nH]c12 28528469 VKTVAYIBCSCKAA-ZDUSSCGKSA-N 315.373 2.440 0 1 DEAF COC1=C2C[C@@H](C(C)(C)O)O[C@@H]2N(C)c2c(OC)cccc21 2356811075 BDUXTIXPIIMLHH-BBRMVZONSA-N 305.374 2.388 0 1 DEAF CCOc1cc(CN(C)C)cc2[nH]c(=O)c3c(c12)NCCC3 118734339 AHLCIOSKHNCVFG-UHFFFAOYSA-N 301.390 2.347 0 1 DEAF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)CC)[C@](C)(O)[C@@H]1CC=C(C)[C@H]21 15059694 OXWLHKRASBQLAR-WDNLRXQSSA-N 320.385 2.143 0 1 DEAF biogenic CC[C@H](CO)NC(=O)/C=C/C(C)=C/c1ccc2c(c1)OCO2 40914711 ACCPWLBNMKZORI-YACPKLCPSA-N 303.358 2.262 0 1 DEAF C[C@@H](Nc1nc(-n2cc(C(=O)O)cn2)cnc1N)c1ccccc1 96284819 PQAWWYNRMSWYKC-SNVBAGLBSA-N 324.344 2.116 0 1 DEAF N#Cc1ccc(CC(=O)N[C@H]2COc3ncccc32)c(Cl)c1 146645796 SPQKNRMKVBNVBV-AWEZNQCLSA-N 313.744 2.399 0 1 DEAF C[C@@H]1C(=O)[C@]23C[C@]14C=CCN1CC[C@@]2(c2ccccc2NC3=O)[C@@H]14 238746686 RVVXEECWQBKQNP-IYUACPJDSA-N 320.392 2.116 0 1 DEAF O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccncc1 299851355 FODQFPLTJUCKRH-UHFFFAOYSA-N 302.311 2.027 0 1 DEAF Nc1ncnc2[nH]c(C[C@H](N)c3cccc4ccccc34)nc12 587258585 OLHFUKIBEUPSMG-ZDUSSCGKSA-N 304.357 2.331 0 1 DEAF COc1ccc(-c2cnnc(NCCOc3cccnc3)n2)cc1 11667962 WVWOLAHHRDFIBB-UHFFFAOYSA-N 323.356 2.433 0 1 DEAF CCSCCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@@H]1C 169712615 KVVMWZXEMDXAJY-JOYOIKCWSA-N 313.419 2.457 0 1 DEAF CCOc1ccc2cc(-c3n[nH]c(S(C)(=O)=O)n3)ccc2c1 1857638311 VMQGBCWQLUCYLO-UHFFFAOYSA-N 317.370 2.427 0 1 DEAF CC(=O)N[C@@H](SC(=S)N(C)C)C(Cl)(Cl)Cl 2271402 DFTATZQBDBNHLQ-YFKPBYRVSA-N 309.671 2.399 0 3 DEAF CO[C@H]1OC[C@]2(O)[C@@H](OC(C)=O)[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@@]123 100777204 VFJHHENNFQFTOV-LGLJPOHYSA-N 324.417 2.114 0 1 DEAF endogenous,in-man C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)NC1CCOCC1 2356294300 ODKHCCOERULMIU-LLVKDONJSA-N 316.357 2.304 0 1 DEAF COc1cccc2c1[C@H](O)Oc1c(O)cc(C(C)=O)c(O)c1-2 103209304 VCSBQDYZRLMMNP-MRXNPFEDSA-N 302.282 2.359 0 1 DEAF C[C@@H]1[C@@H]2C(=O)c3ccc(C(N)=O)cc3[C@]1(C)CCN2CC1CC1 101187453 UZBPHRWPBOWFLU-CYXMAGCYSA-N 312.413 2.360 0 1 DEAF CSc1ccc(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)cc1 28863983 WFWBHLDSJNOGFB-QNWHQSFQSA-N 307.371 2.225 0 1 DEAF CC(=O)OC[C@]12C(=O)CC[C@@H]1[C@H](C)CC[C@H]1[C@@H]2OC(=O)[C@@H]1C 2356639476 RRFWQKAQYSNZEU-PZBOEOLDSA-N 308.374 2.123 0 1 DEAF CO[C@@H]1CC=CC=C[C@@H](O)[C@H](C)C(=O)Nc2cc(O)cc1c2O 2356832222 JTULUOQLOISFLX-COLVAYQJSA-N 319.357 2.237 0 1 DEAF OCC[C@H]1CN(Cc2ccncc2)CCN1Cc1ccsc1 20451486 ZASZYFDYOWOCSE-KRWDZBQOSA-N 317.458 2.212 0 1 DEAF COc1cc2sc(C(=O)[C@H]3C[C@H]3C(=O)O)cc2nc1OC 1911586692 IRQGPUZILJLCLA-NKWVEPMBSA-N 307.327 2.217 0 1 DEAF C=C(c1ccccc1OC[C@H](O)CN1CCCC1)n1ccnc1 40466783 LKTXWODSKCMTEQ-MRXNPFEDSA-N 313.401 2.238 0 1 DEAF N#Cc1cccc(-c2c[nH]c3ncnc(N4CCC[C@@H](O)C4)c23)c1 224864932 CTQLDDHACGXLAE-CQSZACIVSA-N 319.368 2.458 0 1 DEAF CC(C)[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(N)=O 82082447 DBFYLYRFNYBKAS-LBPRGKRZSA-N 318.402 2.126 0 1 DEAF C[C@@H](C(=O)n1ncc2ccc(Cl)cc2c1=O)N1CCCC1 587655244 YCIICDZRQYOHJF-JTQLQIEISA-N 305.765 2.174 0 1 DEAF Nc1ccc2[nH]c3c(c2c1)CCc1cc2c(O)nc(O)nc2nc1-3 587554201 GBQYPTMNKYRXPV-UHFFFAOYSA-N 319.324 2.265 0 1 DEAF COc1cc(-c2nc3cc(N)c(N)cc3[nH]2)cc(OC)c1O 587785184 IRBTZOIPPRGYBN-UHFFFAOYSA-N 300.318 2.117 0 1 DEAF Nc1ncccc1Cc1nc2ccnc(Br)c2[nH]1 587253752 DHAWRSLBMVSQMN-UHFFFAOYSA-N 304.151 2.288 0 1 DEAF CCOC(=O)Cc1c(CCC(=O)O)nc2cccc3c2c1CC3 587212734 UMRFTUYFOYTPRU-UHFFFAOYSA-N 313.353 2.456 0 1 DEAF Cc1nc(-n2ncc3ccc(Cl)cc3c2=O)nc(O)c1C 587652289 BHMFNMULFKGFDE-UHFFFAOYSA-N 302.721 2.152 0 1 DEAF Cc1nn(C)cc1[C@@]1(C(F)F)NCCc2c1c(C(C)C)nn2C 962924256 WYSFHZHVUHDHTG-MRXNPFEDSA-N 323.391 2.240 0 1 DEAF CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1CN(C)C 5809701 LCKSWSNWBPDSBZ-UHFFFAOYSA-N 306.362 2.423 0 1 DEAF Cc1cc(C(=O)N[C@@H]2CCN(C#N)C2)nn1[C@H](C)c1ccccc1 1857579337 YJNBVLPRGJAYOP-GDBMZVCRSA-N 323.400 2.086 0 1 DEAF O=c1cnc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1 4238220 JJFZYNSOAUDERE-CYBMUJFWSA-N 324.340 2.158 0 1 DEAF CC[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(CC)CCN2C(=O)CN 100707003 MLQFOQMDDVMMNK-QILLFSRXSA-N 302.418 2.182 0 1 DEAF Cc1cc(C)nc(-n2[nH]c(C)c3c(C(F)(F)F)cc(=O)nc2-3)n1 103672646 DZXNWTIOTOIORW-UHFFFAOYSA-N 323.278 2.399 0 3 DEAF CO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccccc1Cl 101960677 PSVDPWPYDNRGQD-KPMWUXBGSA-N 305.725 2.438 0 1 DEAF CCOC(=O)[C@]1(C)CCCN1C(=O)c1ccc(OC)c(OC)c1 61895312 BWNFLSHQTVYVKQ-KRWDZBQOSA-N 321.373 2.262 0 3 DEAF CCNC(=O)[C@@]1(C)CCN1C(=O)CCc1cccc(Cl)c1 61907570 UCSGYJWWOZIWDT-MRXNPFEDSA-N 308.809 2.400 0 3 DEAF COC(=O)[C@H]1[C@@H](c2ccc([S@](C)=O)cc2)C[C@@H]2CC[C@H]1N2C 45285615 YBLWMYFOFQPXMI-WFODEKKSSA-N 321.442 2.163 0 1 DEAF CCCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)C[C@H](C)N2 82207013 IKOBIDOMDVHKOQ-LBPRGKRZSA-N 320.437 2.226 0 1 DEAF Cn1nccc1CNc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1 653717855 PREOFGLQTARTHH-UHFFFAOYSA-N 324.340 2.498 0 1 DEAF NS(=O)(=O)c1cccc2[nH]c(-c3cc4c(s3)CCC4)nc12 587036946 PPQFYRMFJGPOOY-UHFFFAOYSA-N 319.411 2.428 0 1 DEAF NC(=O)c1ccc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2c1 587137293 XWSOSPQPYCPDDK-UHFFFAOYSA-N 306.247 2.328 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cncc3c1NCCO3)O2 587400306 MOXJYBICARNBTJ-AWEZNQCLSA-N 311.341 2.483 0 1 DEAF Oc1ccc(C2(c3nc4c(O)nc(S)nc4[nH]3)CC2)cc1 586899052 RUWINVLOVUNXLQ-UHFFFAOYSA-N 300.343 2.133 0 1 DEAF O=C(O)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1 13634592 SCYKYNNHSPPUNT-ZBFHGGJFSA-N 304.342 2.437 0 3 DEAF COc1ccccc1[C@@H](Cc1ccccc1)N(CCO)CCO 169317931 WKMZLPSNLUNTDB-GOSISDBHSA-N 315.413 2.266 0 1 DEAF Cc1ccc2c(c1[C@@H]1C[C@@H](O)C(=O)O1)[C@@](C)(CO)CC2(C)C 105576502 OQVJMFXCPCQPLG-FHSNZYRGSA-N 304.386 2.275 0 1 DEAF C[C@@H]1CC=C(Nc2cccc(F)c2)c2ncc(C(=O)O)c(=O)n21 101186357 VJCHDXIQJGBWSI-SECBINFHSA-N 315.304 2.498 0 1 DEAF Cc1ccc([C@@H]2CNC(=O)N2S(=O)(=O)c2ccccc2)cc1 26575357 ZLPIUSSFBUXPOL-HNNXBMFYSA-N 316.382 2.450 0 1 DEAF CN1C(=N)NC(=O)C1=Cc1c[nH]c2cc(Br)ccc12 2356541468 DLMWCHNLJCOUQC-UHFFFAOYSA-N 319.162 2.268 0 1 DEAF CCC[C@H](O)C[C@H]1Cc2cc(OC)c(O)c(OC)c2C(=O)O1 15248608 SIEVYCLLWNGKTB-WDEREUQCSA-N 310.346 2.042 0 1 DEAF biogenic CO[C@@H]1C=CC2=CC(=O)N3C=Cc4cc5c(cc4[C@]23C1)OCO5 13411668 NZMLLYZLUYBOGO-ACJLOTCBSA-N 309.321 2.338 0 1 DEAF biogenic COc1ccc2c3c1O[C@@H]1[C@@H](OC)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 40422208 HGPQAWTZLJXCTC-UPCNGNSLSA-N 313.397 2.155 0 1 DEAF endogenous,in-man O=C1[C@H]2[C@H]([C@@H]3C=C[C@H]2CC3)S(=O)(=O)[C@@H]2[C@H]3C=C[C@H](CC3)[C@H]12 195445983 ZBFAHGPVNZFJMD-HSEYXCDISA-N 304.411 2.146 0 1 DEAF CCc1nc(C(=O)NCC(=O)NCC2CCCCC2)cs1 82071997 FGWPERWENRECBZ-UHFFFAOYSA-N 309.435 2.132 0 1 DEAF C/C(=C\C[C@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1)[C@H](O)[C@H](C)O 141460694 WDSCDQQQRGGVPJ-TWUQSZGESA-N 323.477 2.246 0 1 DEAF CCc1c(CO)c(CO)c2n1Cc1c(c3ccccc3n1C)C2 95590291 MDIFAFOXEZRNAX-UHFFFAOYSA-N 310.397 2.479 0 1 DEAF Cc1ccc(CNC(=O)c2c(C)n(O)c3ccccc3[n+]2=O)cc1 140981796 RFFNFUPRVJGOCT-UHFFFAOYSA-O 324.360 2.340 0 1 DEAF O=C(O)C[C@H]1c2ccccc2-c2nc3nc(O)nc(O)c3cc21 587561737 VJLGLQLODDWKHG-VIFPVBQESA-N 309.281 2.023 0 1 DEAF CCOc1ccc(OCC)c(-c2nc3c(O)nc(O)nc3[nH]2)c1 587778524 OSXHISWIHFYTKO-UHFFFAOYSA-N 316.317 2.229 0 1 DEAF Oc1c2c(nc3nc(NCc4cccs4)nn13)CCCC2 15668950 NZSNGMXPJXKTBR-UHFFFAOYSA-N 301.375 2.382 0 1 DEAF COC(=O)/C=C/CNC(=O)c1csc(-c2cccs2)n1 169345867 AOAIDNVQWHLPPM-GORDUTHDSA-N 308.384 2.331 0 1 DEAF Cc1cc(-n2ccnc2)cnc1-c1ccc(-c2nn[nH]n2)cc1 1857773055 TWMNPTFTEQFILB-UHFFFAOYSA-N 303.329 2.423 0 1 DEAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)C1(N2CCCCC2)CC1 101070607 CEZQNMXBDYZVET-WEGWLRLESA-N 318.461 2.061 0 1 DEAF CCCc1nc2n(Cc3ccccc3Cl)[nH]nc-2c(=O)n1 104179897 UNUPHQONCINPMY-UHFFFAOYSA-N 303.753 2.120 0 3 DEAF O=S(=O)(NCCCCc1c[nH]cn1)c1ccc(Cl)cc1 26271628 MVPWJPFOERRNKK-UHFFFAOYSA-N 313.810 2.364 0 1 DEAF C[C@]12CC[C@H](O)C[C@H]1CC[C@H]1[C@@H]3CC(=N)N[C@]3(C)CC(=O)[C@H]12 26145757 LLAKESJIQFAQJA-UDOLYQDGSA-N 304.434 2.498 0 1 DEAF COC1=C(O)[C@H](O)C=C2O[C@H](c3ccc(OC)c(O)c3)C=C[C@@H]21 2356853605 RHUBFJBICMMZLK-UHTWSYAYSA-N 318.325 2.319 0 1 DEAF Clc1ccccc1-c1nc(CNCCN2CCOCC2)co1 72102405 FVMHKPIVRBYFKU-UHFFFAOYSA-N 321.808 2.417 0 1 DEAF Clc1ncnc2c1ncn2C[C@@H]1COc2ccccc2O1 72179298 HUVUUIOYNJUVPP-SECBINFHSA-N 302.721 2.320 0 1 DEAF COC[C@@]1(C2CCOCC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587451573 IJCOCPKAXYYACB-KDOFPFPSSA-N 318.369 2.254 0 1 DEAF C=C(NC(C)=O)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587203340 LQNSDIPABXTIIG-UHFFFAOYSA-N 324.134 2.130 0 1 DEAF O=C(O)[C@@H]1[C@@H](C(=O)O)[C@H]2C[C@H]1c1nc3cccc4c3c(c12)CC4 587215396 MYNMXYMIAFYSIB-OWLDWWDNSA-N 309.321 2.320 0 1 DEAF COCCNc1ccc2ncc(-c3ccc4onc(N)c4c3)n2n1 1772657218 DVCUVYZXNUESIJ-UHFFFAOYSA-N 324.344 2.178 0 1 DEAF COc1ccccc1Nc1c(C(N)=O)cnc2c1c(C)nn2C 13588200 DZODJYSTBGCNLF-UHFFFAOYSA-N 311.345 2.128 0 1 DEAF Cc1cccc2[nH]c(=O)n(C(=O)OC3C[C@@H]4CC[C@@H](C3)N4C)c12 100649500 UIVVGGKFSAUWEK-RYUDHWBXSA-N 315.373 2.248 0 1 DEAF 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(C)=O 2356802042 QZLFNHWQHIOFQR-KDGIVYDMSA-N 320.429 2.175 0 1 DEAF CCCc1nc(C)c2c(C)nn(CC(=O)c3ccccc3)c(=O)n12 29414670 AHKOKSXGUAQWQO-UHFFFAOYSA-N 324.384 2.343 0 1 DEAF COC(=O)[C@@H]1Cc2c(n(C)c3ncccc23)[C@H](c2ccccc2)N1 28867555 CGTODUXMJWXTBC-HOTGVXAUSA-N 321.380 2.350 0 1 DEAF CCOC(=O)c1c(N2CCCC2)c2ccc(C)nc2n(C)c1=O 26383761 WQTSYSNDWXHCHT-UHFFFAOYSA-N 315.373 2.019 0 1 DEAF CC[C@@H](C)/C=C(\C)[C@@H]1OC(=O)c2c(oc(=O)c(C)c2O)[C@]1(C)O 85593623 YBONTDYMZATFHX-YFEKSAIXSA-N 322.357 2.393 0 1 DEAF C[C@H]1C=C[C@H]2C[C@@H](O)CC[C@H]2[C@@H]1c1cc(N)c(C=O)c(=O)o1 137717773 XSVKAYYNFNXTDA-BGCDDMGFSA-N 303.358 2.101 0 1 DEAF CC(=O)O[C@]1(C)C[C@@H]2OC(=O)C(C)=C2CC/C(C)=C/C[C@@H]1O 238783246 OVGYDOMDHGXNRX-GLIJQNDBSA-N 308.374 2.431 0 1 DEAF CCN1C(=O)NC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl 95566094 JGUVTNJUVMRDPW-NSHDSACASA-N 316.188 2.023 0 1 DEAF Cn1cc(N2C(=O)CC[C@@H]3[C@@H]2CCN3CCc2ccccc2)cn1 299842913 KDCCLDJHYFZTFP-MSOLQXFVSA-N 324.428 2.233 0 1 DEAF CN(C)[C@H](c1ccc(F)cc1)c1nc2ccc(C(N)=O)cc2[nH]1 587164591 XCZYLGOGLGQTHJ-OAHLLOKOSA-N 312.348 2.452 0 1 DEAF CCCc1c(O)ccc2c1O[C@@]1(CCN(CCOC)C1)CC2=O 587475239 KQRMOLPRDYTCEP-SFHVURJKSA-N 319.401 2.401 0 1 DEAF O=C1O/C(=C\c2nc3c(O)nc(S)nc3[nH]2)c2ccccc21 586906419 MJFAUHRKIVMGSJ-YVMONPNESA-N 312.310 2.016 0 1 DEAF C[C@@]1(c2nc3ccnc(O)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587174514 QBSGQZRRRWURTM-INIZCTEOSA-N 313.288 2.431 0 1 DEAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2c(N)ccnc2[nH]1 587042600 NHAHKCZGFADCRB-SECBINFHSA-N 305.407 2.160 0 1 DEAF CC(C)[C@](C)(O)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 586889967 OJTSUOQLMFQVBQ-KRWDZBQOSA-N 302.422 2.178 0 1 DEAF O=C(c1cc(COc2cncc(Cl)c2)on1)N1CCCCO1 12594010 KNKZBYWEMWEPOB-UHFFFAOYSA-N 323.736 2.470 0 1 DEAF CCc1cc(C(=O)N[C@H](CO)c2ccc(Cl)cc2)n(C)n1 103170000 QWUOYXPNKLDFNN-CYBMUJFWSA-N 307.781 2.099 0 1 DEAF O=S1(=O)NCN(CCF)c2c(Cl)sc(Cl)c21 103285505 FYPCKCBJIZCILV-UHFFFAOYSA-N 305.183 2.080 0 1 DEAF Cc1ccccc1-c1nnc(NC(=N)N2CCN(C)CC2)s1 27998284 LBFCSUTXWLPLTM-UHFFFAOYSA-N 316.434 2.108 0 1 DEAF COc1ccc2oc3c(=O)[nH]c([C@@H]4C[C@@H](F)CN4)nc3c2c1 43206170 FZIXDSBXXBDCIU-XCBNKYQSSA-N 303.293 2.050 0 1 DEAF CCCCNC(=O)CNC(=O)c1csc(-c2ccccc2)n1 82072051 BATZEPKCBRMNHZ-UHFFFAOYSA-N 317.414 2.456 0 1 DEAF COc1ccc([C@@H]2c3ccccc3O[C@@H]3N=CNC(=O)[C@H]32)cc1 253917913 RJHVLDPMTXYZLZ-NUJGCVRESA-N 308.337 2.320 0 1 DEAF Cc1cc(C(=O)N2CC[C@H](N(C)C)[C@H]2Cc2ccccc2)no1 299843071 LTMAPQWKDUJHLA-DLBZAZTESA-N 313.401 2.370 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(C)c2ccccc21 587401680 WFJXZWHUIZVQLK-GOSISDBHSA-N 308.337 2.414 0 1 DEAF Nc1nc(O)c2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2n1 587085184 MRSAIPOSWIWWDC-UHFFFAOYSA-N 312.720 2.509 0 1 DEAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2c(O)ncnc2[nH]1 587117198 QPBFCIHHQJKVFO-UHFFFAOYSA-N 318.646 2.131 0 1 DEAF Cc1cccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc12 586931021 ZGJPZVHKWNUEFT-UHFFFAOYSA-N 301.371 2.327 0 1 DEAF Nc1cc(F)c(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1N 587136104 BMHUWGIHGISHNM-ZDUSSCGKSA-N 300.297 2.257 0 1 DEAF CC(=O)NC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587753608 HQSGFZJKBYHXEJ-CPCISQLKSA-N 315.186 2.300 0 1 DEAF COc1cccc(CN2C[C@H](C(=O)N3CCCC3)CCC2=O)c1 11662792 WABILSVLFGVWFE-OAHLLOKOSA-N 316.401 2.056 0 3 DEAF CC(C)(C)SC(=O)C[C@@H]1NS(=O)(=O)O[C@@H]2CCCC[C@H]12 12472805 ZIXMSXABTQBSQX-OUAUKWLOSA-N 321.464 2.227 0 3 DEAF CCOC(=O)/C=C1\C[C@@H](C(=O)OCC)Oc2c(OC)cccc21 13813917 KBTGWBWSLXJFIT-VNDWYCCKSA-N 320.341 2.356 0 3 DEAF O=c1[nH]n2c(=O)cc(-c3ccccc3)[nH]c2c1-c1cccnc1 208559164 QSKSWCCQKSTNOL-UHFFFAOYSA-N 304.309 2.045 0 1 DEAF CCOCCCNC(=O)Nc1c[nH]c2cc(OC)ccc2c1=O 6747147 QNHSZXBFEMJHHR-UHFFFAOYSA-N 319.361 2.085 0 1 DEAF CO[P@](=O)(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](N)CC(C)C 29341350 DVUILYJTDAXKGY-HJTOQOCKSA-N 322.342 2.451 0 1 DEAF CCN1CC(C)(C)OC(=O)[C@H]1CC(=O)NCc1cccc(C)c1 117779340 DVALFPLRBAATQQ-OAHLLOKOSA-N 318.417 2.027 0 1 DEAF COC(=O)Cn1c(=N)sc2cc(OC(F)(F)F)ccc21 26674507 OTDIGRNSFZGKOI-UHFFFAOYSA-N 306.265 2.254 0 1 DEAF COc1c(O)cc2c(c1O)C(=O)[C@H](c1ccc(O)cc1)CO2 2356603913 OYUJPVCKGSEYDD-JTQLQIEISA-N 302.282 2.171 0 1 DEAF CC(C)(C)c1cccc(CC[C@](N)(C(=O)O)[C@@H]2C[C@@H]2C(=O)O)c1 27209525 BWFVXAXNOHVGDY-PMUMKWKESA-N 319.401 2.420 0 1 DEAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)[C@H](OC)C2=O 2356688095 LYMBVZZATPTWFW-DLBZAZTESA-N 316.309 2.438 0 1 DEAF COc1cc(O)cc([C@@H](C=Cc2ccc(O)cc2)[C@H](O)CO)c1 2356703779 UODCLUUCDHEHTH-QZTJIDSGSA-N 316.353 2.257 0 1 DEAF COc1c2ccoc2c(O[C@H](O)C(C)(C)O)c2oc(=O)ccc12 2356724918 CZEIOEFOLBYBKW-HNNXBMFYSA-N 320.297 2.016 0 1 DEAF O=C1c2ccccc2C(=O)N1c1n[nH]c(Cc2ccc(F)cc2)n1 64728455 TZHAVBVISBOJPI-UHFFFAOYSA-N 322.299 2.335 0 1 DEAF O[C@@H]1C[C@@H](c2nc(-c3ccccc3)no2)N(Cc2ccccn2)C1 15674097 ZJWAPMKOCDPDIH-CVEARBPZSA-N 322.368 2.440 0 1 DEAF biogenic O=S(=O)(Nc1ccc2c(c1)CCNCC2)c1ccccc1F 40952548 AWEPBWKTCLCYHD-UHFFFAOYSA-N 320.389 2.315 0 1 DEAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc3c(cc2[nH]1)OCO3 587094751 UXWDQYCLYXDQMK-ZCFIWIBFSA-N 315.251 2.421 0 1 DEAF CC(=O)Nc1ccc2c(c1)CCc1cc3c(O)nc(O)nc3nc1-2 587554186 KCTWRSOHNOGDNR-UHFFFAOYSA-N 322.324 2.160 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCN1CCOCC1)O2 587399577 KNAZMCKUDMWEHQ-QGZVFWFLSA-N 304.390 2.023 0 1 DEAF O=C1OCCN1c1ccccc1-c1ccc2c(O)nc(O)nc2n1 587557269 HPQVCCPFIQBQMM-UHFFFAOYSA-N 324.296 2.060 0 1 DEAF O=c1cc(Sc2ccccc2C(F)(F)F)nc(O)n1O 1857651420 BKBNLEXXXSBYJC-UHFFFAOYSA-N 304.249 2.356 0 1 DEAF Cn1cc(C[C@@H]2C(=O)NN=C2c2nccs2)c2ccccc21 101037708 BDYMZMIYOGSTFW-LBPRGKRZSA-N 310.382 2.328 0 1 DEAF O=[N+]([O-])C1=C2N(Cc3ccc(Cl)cc3)CCN2[C@@H]2CC[C@H]1O2 103207628 QCSJDGKVIIDILQ-OLZOCXBDSA-N 321.764 2.422 0 1 DEAF C[C@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1 100081582 CYMBWEFLCHYQDR-JTQLQIEISA-N 309.325 2.300 0 1 DEAF CCOC(=O)[C@H](C)NC(=O)c1noc2c1CCc1sccc1-2 20988108 WRJQCBLQYFEDAC-QMMMGPOBSA-N 320.370 2.183 0 1 DEAF CSc1c(Cl)nc(N2CCNCC2)nc1NC(C)C 28771642 DQVPSULWVNBIMG-UHFFFAOYSA-N 301.847 2.082 0 1 DEAF NC[C@H](O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 29560236 WMOLJGDKFGEPJJ-ZDUSSCGKSA-N 311.337 2.158 0 1 DEAF COCCNC(=O)[C@@H]1CCCN(Cc2ccc(C)cc2)CC1 61905389 COUFERXSLRMEMD-QGZVFWFLSA-N 304.434 2.360 0 3 DEAF CC(C)c1c(C(=O)NC(=N)N)cnn1-c1cccc2ncccc12 33978424 ILFGQIXDWBVCFS-UHFFFAOYSA-N 322.372 2.167 0 1 DEAF O=C(O)c1cc2c([nH]c3ccc(O)cc32)c(C(=O)c2c[nH]cn2)n1 49525620 LOTMSHGHGRCVGP-UHFFFAOYSA-N 322.280 2.074 0 1 DEAF Cn1c(OCCNc2ccccc2)nc(-c2ccncc2)cc1=O 146569531 SXFOPLYDZIVACR-UHFFFAOYSA-N 322.368 2.333 0 1 DEAF O=S(=O)(C[C@H]1NCc2ccccc21)NCc1ccc(F)cc1 96020264 WQOFGHSZKKUOBY-MRXNPFEDSA-N 320.389 2.090 0 3 DEAF O=C(c1cocn1)N1C[C@H]2CCC[C@@]2(COc2ccccn2)C1 96109387 LMQDCGMFSYOCNH-DYVFJYSZSA-N 313.357 2.391 0 1 DEAF CCOC(=O)[C@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439589 BTFMYUDRUKMTRP-SJKOYZFVSA-N 304.342 2.401 0 1 DEAF C[C@H](CCC(=O)O)Cc1nc2cnc(C(F)(F)F)[nH]c-2n1 587963469 XLHCGKUMMQVEMS-ZCFIWIBFSA-N 302.256 2.367 0 1 DEAF Oc1nc(O)c2nc(Cc3csc(-c4ccco4)n3)[nH]c2n1 587018039 UMQHUQZECVYRHD-UHFFFAOYSA-N 315.314 2.071 0 1 DEAF Clc1ncc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)s1 587023116 KSYDVTZJQKFOBD-UHFFFAOYSA-N 303.738 2.316 0 1 DEAF Nc1ccnc2[nH]c([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc12 587038550 AMGFXILWUMIZFD-STQMWFEESA-N 311.414 2.486 0 1 DEAF C[C@H](CCC(=O)O)Cc1nc2ccc(C(=O)N(C)C)cc2[nH]1 587962347 FBZJPCSYXQLCIV-SNVBAGLBSA-N 303.362 2.308 0 1 DEAF COc1ncc([C@H]2NCCc3c2sc(C)c3C)c(OC)n1 963016501 ZHUFJDLYXBLNBM-GFCCVEGCSA-N 305.403 2.407 0 1 DEAF COC(=O)[C@@H]1C(=O)c2c([nH]c3c2C(=O)c2ccccc2-3)C[C@H]1C 6488672 UPIALNJHXLIBKU-PELKAZGASA-N 309.321 2.390 0 1 DEAF CCOCn1c(CC2=CC=CCC2)c(C(C)C)c(=O)[nH]c1=O 27650728 UMCQECXWZKVFCZ-UHFFFAOYSA-N 304.390 2.473 0 1 DEAF COc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1 34802294 KYIYAJAPKLUBQX-UHFFFAOYSA-N 306.435 2.490 0 1 DEAF O=C(Nc1ccccn1)c1ccc2cc3n(c2c1)CCCNC3=O 73166486 LHRDCIRKYUFYOY-UHFFFAOYSA-N 320.352 2.422 0 1 DEAF C=C(c1ccccc1OC[C@@H](O)CN1CCCC1)n1ccnc1 40466784 LKTXWODSKCMTEQ-INIZCTEOSA-N 313.401 2.238 0 1 DEAF COCCNc1cc(-c2ccc(OC)c(OC)c2OC)ncn1 82160199 IVVYOPXNGIPGDS-UHFFFAOYSA-N 319.361 2.228 0 1 DEAF CC(=O)OCC1=C2CC/C(C)=C/CC(=O)[C@H](C)C[C@H]2OC1=O 523041801 SPCAJSVWHVQVEN-NVCHPXCFSA-N 306.358 2.497 0 1 DEAF biogenic C=CS(=O)(=O)N1CCN(c2ccc3c(c2)CCCC3)CC1 618020230 NWFKOXKHJXUROI-UHFFFAOYSA-N 306.431 2.161 0 1 DEAF CN[C@H](c1cccnc1)c1nc2cncc(Br)c2[nH]1 587221216 GFCBDPJOKVENAO-LLVKDONJSA-N 318.178 2.424 0 1 DEAF CC(=O)N1CCC[C@]2(CC1)CC(=O)c1cc(C)cc(N)c1O2 587393172 GMSQLNZJHWULBX-KRWDZBQOSA-N 302.374 2.314 0 1 DEAF CC(=O)[C@@H]1CCC[C@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963231865 RQVULWHONJKQNV-FNHZYXHNSA-N 324.380 2.418 0 1 DEAF Cc1cc2ncc([C@]3(C)NCCc4c(C)ccnc43)c(C)n2n1 963069342 MCEFXSHZHLUPLO-SFHVURJKSA-N 307.401 2.459 0 1 DEAF CCOCCOCCOP(=O)([N@]1CC1(C)C)[N@]1CC1(C)C 1857534403 SBQJVJXSYQPLFJ-HZPDHXFCSA-N 320.370 2.353 0 1 DEAF CCOC(=O)/C=C1/C(=O)N(C(=O)OCC)c2ccc(F)cc21 169328905 WPNCXTININHBLG-DHZHZOJOSA-N 307.277 2.275 0 1 DEAF O=C1C=C(C(F)(F)F)[C@H]2C=CC(NCC(F)(F)F)=C[C@H]2N1 101409737 RSTJLZOYVQDEQQ-VXNVDRBHSA-N 312.213 2.195 0 1 DEAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@H](C)N 114100060 BPTAAQREAVEWPU-ZDUSSCGKSA-N 306.406 2.180 0 1 DEAF COc1cc([C@@H]2CC(=O)Oc3cc(O)cc(O)c32)ccc1O 148783734 NLRZBGHGSUWXSH-JTQLQIEISA-N 302.282 2.253 0 1 DEAF CC(=O)[C@@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1 73222267 ULVDXYXKRNQCCO-HOCLYGCPSA-N 314.293 2.063 0 1 DEAF CCCCC(=O)OCCOCCOCCOC(=O)CCCC 95794037 ZLBRIKBFTAESRO-UHFFFAOYSA-N 318.410 2.486 0 1 DEAF CCS(=O)(=O)NCCCc1nc2ccc(C(C)(C)C)nc2[nH]1 586944423 VJRNVCMXZRBMRE-UHFFFAOYSA-N 324.450 2.127 0 1 DEAF COC(=O)c1ccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2n1 586884423 HVXUATMRHYLYHE-OUAUKWLOSA-N 311.341 2.383 0 1 DEAF O=C1C[C@@H](c2c(O)ncnc2O)Oc2c1ccc1c2CCCC1 587515997 SORMRMJINXBOTR-ZDUSSCGKSA-N 312.325 2.473 0 1 DEAF COC(=O)c1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccn1 587394735 ZUGHZNAHBJKUKX-OAHLLOKOSA-N 312.325 2.465 0 1 DEAF O=C(Cc1ccccc1)NCCc1nc2cccc(C(=O)O)c2[nH]1 587228131 GQYGFTSQDQVOSZ-UHFFFAOYSA-N 323.352 2.163 0 1 DEAF CC(=O)OC[C@@H]1C=C(c2ccc(Br)cc2)C(=O)O1 5857168 XZRNATZEECEZKA-NSHDSACASA-N 311.131 2.321 0 1 DEAF Nc1nc2c(cnn2-c2ccccc2)c2nc(-c3ccco3)nn12 12405953 KJPNSZSRTOORTA-UHFFFAOYSA-N 317.312 2.305 0 1 DEAF COc1ccc(C[S@](=O)c2ccc(N)c3nonc23)cc1 1857560311 MPOQKRRSVBEDRX-NRFANRHFSA-N 303.343 2.121 0 1 DEAF Cc1ccccc1CCNC(=O)[C@@H]1CCCN(c2cnccn2)C1 6746751 DLNNPIBRKXGQJO-QGZVFWFLSA-N 324.428 2.360 0 3 DEAF COc1ccc([C@H]2c3ccccc3O[C@@H]3N=CNC(=O)[C@@H]32)cc1 64453836 RJHVLDPMTXYZLZ-BQFCYCMXSA-N 308.337 2.320 0 1 DEAF Cc1cccc(NC(=O)c2cncc(N3C[C@@H]4CNC[C@@H]4C3)c2)c1 73157173 CHTSJDWGPXNYCW-IYBDPMFKSA-N 322.412 2.298 0 1 DEAF CC(C)c1nc2nc(N3C[C@H](C)O[C@H](C)C3)ccc2[nH]c1=O 82232160 BIEOXFVFYLDFJL-PHIMTYICSA-N 302.378 2.055 0 1 DEAF CC(=O)NC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587753615 HQSGFZJKBYHXEJ-WRWORJQWSA-N 315.186 2.300 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc3c(c1)OCCO3)O2 587394575 HRYYTWBHDLTSFJ-AWEZNQCLSA-N 312.325 2.450 0 1 DEAF COc1cccc(CN2C[C@@H](C(=O)N3CCCC3)CCC2=O)c1 11662793 WABILSVLFGVWFE-HNNXBMFYSA-N 316.401 2.056 0 3 DEAF O=C(O)[C@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)NCCc1ccccc1)[C@@H]1C[C@H]21 13116359 FXAYKETVPJKOOZ-NEXGVSGLSA-N 311.381 2.114 0 1 DEAF COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 13389006 KLUOKEFZKFKDQD-AGCIHXOGSA-N 311.337 2.175 0 1 DEAF N#CN1CCC[C@@](F)(C(=O)Nc2cn(-c3ccccc3)cn2)C1 1857615221 PRXXTXLLQZKRMW-INIZCTEOSA-N 313.336 2.096 0 1 DEAF COc1ccc2ccc3c(c2c1)[C@@H](CNS(C)(=O)=O)CC3 1857650105 HVMQNZKJECYRTM-CYBMUJFWSA-N 305.399 2.427 0 1 DEAF CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)Nc1cccnc1 20574827 HBHBFMYKUXFYBD-UHFFFAOYSA-N 323.374 2.004 0 1 DEAF COC(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1 29043155 WRKVYSBKZOSYFV-UHFFFAOYSA-N 308.341 2.104 0 1 DEAF CNC(=O)Nc1cc2c(c(N)n1)N=C(c1ccccc1)[C@H](C)N2 26404988 PERGIEIIDMGHOD-VIFPVBQESA-N 310.361 2.350 0 1 DEAF C[C@@]1(c2nc3cc(N)ncc3[nH]2)C=C(c2ccccc2F)NO1 587158853 YDRSZSVUMLJEJH-INIZCTEOSA-N 311.320 2.470 0 1 DEAF CCNC(=O)CCc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587229676 BECDRMSQMISXEX-UHFFFAOYSA-N 323.400 2.463 0 1 DEAF CC(C)(C)c1noc([C@H]2c3ccsc3CCN2C(N)=O)n1 962712170 OBQXVZSNGKRCDY-SNVBAGLBSA-N 306.391 2.455 0 1 DEAF CCOC(=O)C[C@@H]1Nc2ccccc2S(=O)(=O)n2cccc21 5844070 MLXJTQJFXPGNTO-LBPRGKRZSA-N 320.370 2.145 0 1 DEAF C[C@@H](O)c1cc2cccnc2n1S(=O)(=O)c1ccccc1 169321960 JSYGCTKFUQHNOL-LLVKDONJSA-N 302.355 2.327 0 1 DEAF O=C1C[C@@H](c2ccccc2)CN1c1cccc(N2CCNCC2)n1 169347291 JTZUMNVMBJLUQJ-MRXNPFEDSA-N 322.412 2.012 0 1 DEAF C[C@H](O)CNC(=O)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 166742754 KBHMLWZFGUUFHK-JTQLQIEISA-N 313.332 2.480 0 1 DEAF COc1ccc(Cn2c(=O)c(C(=O)O)cc3c(N)cccc32)cc1 1857635456 YJICCQNVQHFTIK-UHFFFAOYSA-N 324.336 2.339 0 1 DEAF CCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1 1857757220 MKBYAWDEEDOZAJ-UHFFFAOYSA-N 309.362 2.141 0 1 DEAF COC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1)C2 3955797 ODTPBMYPITVXAQ-UHFFFAOYSA-N 303.362 2.383 0 1 DEAF NC(=O)C[S@](=O)C(c1cccc(F)c1)c1cccc(F)c1 103246723 NNHUOBDLUAOWEA-OAQYLSRUSA-N 309.337 2.288 0 1 DEAF N[C@@H](Cc1ccccc1)P(=O)(O)[C@@H](N)Cc1ccccc1 28702286 QFVQEDDLBXZXSV-HZPDHXFCSA-N 304.330 2.312 0 1 DEAF COC(=O)c1cc(OCC2=C[C@@H](OC)CC=C2OC)ccc1O 27331178 KGBUGQNGTLMMHA-LBPRGKRZSA-N 320.341 2.433 0 1 DEAF COc1ccccc1C(=O)NC(=O)OC1C[C@H]2CC[C@H](C1)N2C 101463170 ZGVSCPHVLWZKRL-VXGBXAGGSA-N 318.373 2.187 0 1 DEAF O=S(=O)(Nc1ccccc1F)c1ccc2c(c1)CCNCC2 40972253 QHWXSLUJCJOQFF-UHFFFAOYSA-N 320.389 2.315 0 1 DEAF Cc1cc2c(cc1C)[n+](=O)c(C(=O)NC(C)(C)C)c(C)n2O 139316307 QXIVZEXDJFZKPR-UHFFFAOYSA-O 304.370 2.247 0 1 DEAF CC(/C=C/C(=O)N1CCC(O)CC1)=C\c1ccc2c(c1)OCO2 40845168 IRUHBETVWACUFR-KOCYTZDNSA-N 315.369 2.358 0 1 DEAF O=S(=O)(C[C@H]1NCc2cc(F)ccc21)NCc1ccccc1 96020254 YPXREYDAJJXHOX-MRXNPFEDSA-N 320.389 2.090 0 3 DEAF OCc1ccc(-c2nc3nc(Br)c[nH]c-3n2)cc1 586895459 IHLICFQDTHCDPQ-UHFFFAOYSA-N 305.135 2.226 0 1 DEAF COc1cc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c2cn1 587094271 OMOFEWCXWOUUIS-ZCFIWIBFSA-N 302.256 2.096 0 1 DEAF Nc1cnc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)nc1 587252932 UHXVJDNJUQANJM-UHFFFAOYSA-N 315.646 2.016 0 1 DEAF COC(=O)c1ccnc2[nH]c(/C=C3\OC(=O)c4ccccc43)nc12 586907739 WFRZNQBPWYVPGB-WQLSENKSSA-N 321.292 2.413 0 1 DEAF Cc1ccnc2c1CCN[C@H]2c1cccc(O[C@H](C)C(=O)O)c1 963073620 WNDGVSSSBLGKFD-WBMJQRKESA-N 312.369 2.477 0 1 DEAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)C[C@H]1CCC(=O)N1 963632653 GLBQYEBONJPNNF-IUUKEHGRSA-N 318.417 2.122 0 1 DEAF CCOC(=O)[C@@H]1C(=N)Oc2cc(O)ccc2[C@@H]1c1ccncc1 169730656 ABQSWMHKTGJCGC-GJZGRUSLSA-N 312.325 2.468 0 1 DEAF C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cnccn4)cc3c21 28901940 SCZSZUZHNGMDLI-VIFPVBQESA-N 321.340 2.057 0 1 DEAF CSc1nccc(NC[C@@H]2CC(=O)N(C3CCCC3)C2)n1 32553345 LEPRQHKREBCUFB-NSHDSACASA-N 306.435 2.402 0 1 DEAF CC(=O)Nc1nc(C)c(-c2csc(N3CCOCC3)n2)s1 34502201 VOCDWXLVIUEOAK-UHFFFAOYSA-N 324.431 2.370 0 1 DEAF COC(=O)[C@@H](C)NC(=O)c1csc(Nc2ccccc2)n1 82084049 AJZRIWCSPDVPRT-SECBINFHSA-N 305.359 2.178 0 1 DEAF Cn1ncc(NC(=O)c2ccccc2)c1N1CCC[C@@H](O)CC1 473134418 CCBFNXSOFLYHOC-CQSZACIVSA-N 314.389 2.024 0 1 DEAF Nc1ccc(N2CCCC2)cc1-c1ccc2c(O)nc(O)nc2n1 587556359 ALAAEOQAEXILCH-UHFFFAOYSA-N 323.356 2.285 0 1 DEAF O=C(CCO)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661360 XUSCTSZKZWUORF-UHFFFAOYSA-N 312.300 2.225 0 1 DEAF Cc1ncsc1CCc1nc2c(S)nc(S)nc2[nH]1 587027711 HCWTVXDMGOBFGZ-UHFFFAOYSA-N 309.445 2.480 0 1 DEAF COCn1ncc(C)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587390441 HLSQRPXMOTYXOZ-CQSZACIVSA-N 301.346 2.393 0 1 DEAF COc1cc(C)c(O)n1-c1nc(N2CCCCC2)ncc1F 587946620 XBMAXAYDKLCFRU-UHFFFAOYSA-N 306.341 2.419 0 1 DEAF O=S1(=O)CCC[C@@]2(C1)c1ccc(F)cc1C[C@@H]1CCCN12 963113542 UPWHBAGSULVCQP-GOEBONIOSA-N 309.406 2.250 0 1 DEAF CC(C)C[C@@H](CO)N1CCN(CCc2ccccc2)CCC1=O 15937251 YPZCJQYJTLLFEP-SFHVURJKSA-N 318.461 2.170 0 3 DEAF COc1ccc2c3c1OC[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 200120167 NIZIKPRAUJJONI-GLJUWKHASA-N 301.386 2.098 0 1 DEAF CC(C)COC(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1 1857653848 HEKOQDACDARSSX-GFCCVEGCSA-N 317.393 2.261 0 1 DEAF O=C1c2ccccc2[C@@](O)(c2ccc(F)cc2)C2=NCCCN12 27079556 DVPLBHPYFDGVRR-SFHVURJKSA-N 310.328 2.320 0 1 DEAF COc1ccc(-c2noc([C@@H]3C[C@@H](N(C)C)CN3C)n2)cc1 2356304895 GSGQDEXTEZCKTR-OCCSQVGLSA-N 302.378 2.052 0 1 DEAF COCCNC(=O)c1sccc1NC(=O)Cc1ccccc1 64573387 MSKPVRYQLLTJOD-UHFFFAOYSA-N 318.398 2.306 0 1 DEAF COc1ccc(-c2[nH]nc3c2C(=O)c2c(C(N)=O)cccc2-3)cc1 27561383 MACDRHGLBBTIAK-UHFFFAOYSA-N 319.320 2.396 0 1 DEAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=C[C@@H](O)CC[C@@]43C)[C@@H]1CCC(=O)N2 71332656 UARKAHGNAZRTDJ-NWUDHDOISA-N 319.445 2.150 0 1 DEAF CN(C)c1ccc(-c2[nH]nc(O)c2NC(=O)c2ccccn2)cc1 72141037 ZKFZMWUGQHIQSA-UHFFFAOYSA-N 323.356 2.496 0 3 DEAF O=C(NCc1nc2ccccc2[nH]1)NCc1nc2ccccc2[nH]1 43031742 LJBNBKSCXAYOKX-UHFFFAOYSA-N 320.356 2.439 0 1 DEAF O=C(CCc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O 40878239 RZEZMFGPIBIOGS-NSHDSACASA-N 301.264 2.070 0 1 DEAF CC(C)n1c(=O)c(NCc2ccsc2)c2n(c1=O)[C@H](C)CN2 82224509 RMGFSNXSGZLKQX-SNVBAGLBSA-N 320.418 2.251 0 1 DEAF CC(C)NC(=O)[C@H]1C[C@H]2OCCN(Cc3ccsc3)[C@@H]2C1 299842217 LWPAUBNUNZBZPR-RBSFLKMASA-N 308.447 2.252 0 1 DEAF COc1ccc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c2n1 587094923 WLOHVJPRTYTNTL-LURJTMIESA-N 302.256 2.096 0 1 DEAF COc1ccc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c(OC)c1C 587788133 QEEJOOOIKCHHOP-UHFFFAOYSA-N 319.752 2.363 0 1 DEAF O=C(O)C[C@@H](O)Cc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586889392 LAQJRBFRXHALRT-YFKPBYRVSA-N 306.215 2.099 0 1 DEAF Cn1nncc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579849 ABNKJFCOHOTZAL-YOEHRIQHSA-N 323.308 2.224 0 1 DEAF Nc1n[nH]c2cc(NC(=O)N[C@@H]3CCOc4ccccc43)ncc12 1772571904 CLNPTJRWKNKNED-LLVKDONJSA-N 324.344 2.185 0 1 DEAF CC(C)(C)C1CS(=O)(=O)C(c2ccccc2)S(=O)(=O)C1 13733454 KUPAWYROSQCCHK-UHFFFAOYSA-N 316.444 2.191 0 1 DEAF Nc1nc(C(=O)NCc2ccccc2F)cc(-c2ccco2)n1 13983335 ZDZMRYFYFIQSFZ-UHFFFAOYSA-N 312.304 2.388 0 1 DEAF C=CS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2 1857597829 CFTHLQMJCVYMBB-JYRVWZFOSA-N 315.354 2.393 0 1 DEAF CN(C)c1ccc(CC(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)cc1 103230653 SWMZVLIDCPVMLX-FVQHAEBGSA-N 302.418 2.464 0 1 DEAF C[C@]12CC(=O)[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC(=N)N2 58548364 LLAKESJIQFAQJA-XOFRPURXSA-N 304.434 2.498 0 1 DEAF CC[C@H]1CCC(=O)N1CC(=O)NCCCN1[C@@H](C)CCC[C@@H]1C 27752784 SIRLKKACYJYWPS-JYJNAYRXSA-N 323.481 2.157 0 1 DEAF CCN1[C@H]2CC[C@@H]1CC(OC(=O)n1c(=O)[nH]c3ccccc31)C2 26252222 JXIFDWXYOCRXNH-FUNVUKJBSA-N 315.373 2.330 0 1 DEAF CNc1nc(C)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1 71315924 QVKFMCDAOONIMX-UHFFFAOYSA-N 321.348 2.027 0 1 DEAF in-vivo O=C(/C=C/c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1 42251089 OYJMKOUULWENGZ-XCVCLJGOSA-N 323.320 2.483 0 1 DEAF O=C1NC(NCc2ccccc2)=N/C1=C\c1c[nH]c2ncccc12 40974476 GLRIVULYJSHSON-DHDCSXOGSA-N 317.352 2.179 0 1 DEAF CCOP(=O)(CC(=O)Nc1cccc(CO)c1)OCC 96907979 VRIXYKJMSNDFBG-UHFFFAOYSA-N 301.279 2.384 0 1 DEAF O=c1c2ccccc2nc2n1C[C@@H](O)c1c-2[nH]c2ccc(O)cc12 95099644 IGSUEVHISOORSI-CQSZACIVSA-N 319.320 2.297 0 1 DEAF biogenic,in-vitro COc1ccc(C[C@@H](C)c2nc3c[nH]c(=N)[nH]c-3n2)cc1OC 587926758 PANZSJYLCQJXOS-SECBINFHSA-N 313.361 2.080 0 1 DEAF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Br)cc(F)c2[nH]1 587234631 HLLIVNJORANRRL-BQBZGAKWSA-N 312.142 2.314 0 1 DEAF O=C(C(=O)n1nc2cc1Oc1ccc(F)cc1-2)N1CCCC1 587876200 PMIZXAWEKXRFGY-UHFFFAOYSA-N 301.277 2.058 0 1 DEAF O=C(c1cc(C2CC2)[nH]n1)n1ncc2ccc(Cl)cc2c1=O 587653438 ADPLDVMNQLBVOV-UHFFFAOYSA-N 314.732 2.339 0 1 DEAF N[C@@H](Cc1cccc(Br)c1)c1nc2cnncc2[nH]1 586984169 NOJQJHABLGIJSS-JTQLQIEISA-N 318.178 2.358 0 1 DEAF COC(=O)C(C)(C)C[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442218 JAFMWVSNIXLYAI-WCQYABFASA-N 304.342 2.401 0 1 DEAF COCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1 584905749 PDIACSYIIWCGFI-UHFFFAOYSA-N 300.406 2.235 0 1 DEAF in-vitro COc1cc2c3c(c1)O[C@@]1(Cc4ccccc4OC1=O)[C@@H](C2)C3=O 587452299 KOZVZDLQEUAHRC-DJJJIMSYSA-N 322.316 2.343 0 1 DEAF COc1c(O)cccc1[C@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962898969 PJJOAOWRGWDYQD-ZFWWWQNUSA-N 317.316 2.228 0 1 DEAF CC(C)(C)[C@@H]1C=C(C(N)=O)O[C@H](OCc2ccc(CO)cc2)C1 13656396 GZSRNPICEQERNT-ZBFHGGJFSA-N 319.401 2.473 0 3 DEAF NC(=O)c1cccc(-c2ccc3c(=NC(=O)C4CC4)[nH][nH]c3c2)c1 1857549040 YSYJFFPJFHCWSH-UHFFFAOYSA-N 320.352 2.099 0 1 DEAF CC=C1CN2[C@H]3Cc4c(n(C)c5ccccc45)[C@@]2(O)C[C@H]1[C@@H]3CO 2356401589 JQILJROVLDSOTD-JMVFIXPQSA-N 324.424 2.138 0 1 DEAF COCn1cc([C@](O)(C(=O)O)C(F)(F)F)c2ccccc21 28961307 INKYTPGYPJJPIA-LBPRGKRZSA-N 303.236 2.080 0 1 DEAF COc1ccc(OC)c(NC(=O)Nc2nc(CN)cs2)c1 61895898 VXLJNRPFJWIPIZ-UHFFFAOYSA-N 308.363 2.263 0 3 DEAF COc1ccc(CCc2c[nH]c(=O)c3cncnc23)cc1OC 36380989 CVIZXGYYZOZGGN-UHFFFAOYSA-N 311.341 2.121 0 1 DEAF COc1cc(O)c(C(=O)c2ccc3c(c2)OCO3)c(OC)c1 14639702 AQJQSRIPTCPUDA-UHFFFAOYSA-N 302.282 2.369 0 1 DEAF biogenic CSc1ncc2c(n1)-c1c(c(C(N)=O)cn1C(C)C)CC2 144912891 JCICCACMYITOCI-UHFFFAOYSA-N 302.403 2.445 0 1 DEAF COc1ccc(OC)c(-c2nnc(N3CCC[C@H](O)C3)s2)c1 299865148 NKHXPFTYDBSZSE-JTQLQIEISA-N 321.402 2.183 0 1 DEAF COC(=O)[C@@H]1C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1(C)C 587442825 MEFFQXROBHDKKP-SOZUMNATSA-N 316.353 2.401 0 1 DEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(=O)O)N1 587825457 DKYLPHGRIGCLNS-PWCHPLFNSA-N 302.143 2.422 0 1 DEAF COc1nccc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc12 586951355 XQVSPHCBUCWUDC-UHFFFAOYSA-N 318.358 2.005 0 1 DEAF Cc1oc(-c2ccsc2)nc1Cc1nc2c[nH]c(=N)[nH]c-2n1 587027067 OMLMFVIBFNKISS-UHFFFAOYSA-N 312.358 2.333 0 1 DEAF COC(=O)c1ccc2nc([C@@H](C)n3cc(Cl)cn3)[nH]c2n1 587082324 OMLATCAPQULHMJ-SSDOTTSWSA-N 305.725 2.204 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cnn4ncccc14)[C@@H](C2)C3=O 587435533 GTQYOEGVAWZUFJ-APPDUMDISA-N 307.309 2.227 0 1 DEAF CCC(=O)N1c2ccc(S(=O)(=O)N[C@@H](C)CC)cc2C[C@@H]1C 428920 ZFBGPLMNZWFBHF-RYUDHWBXSA-N 324.446 2.451 0 1 DEAF Cc1cccn2c(O)c(C(=O)N[C@@H]3CCCC[C@H]3C)c(=O)nc12 10166611 PRPHESFXUJNUOQ-ZYHUDNBSSA-N 315.373 2.017 0 3 DEAF CO[C@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1OC 138897233 RCRQUNONAXMKLF-VGWMRTNUSA-N 315.369 2.057 0 1 DEAF COc1ccc(C(C)=O)c(OS(=O)(=O)c2ccc(N)cc2)c1 299862169 MONHOKIHNNKHFL-UHFFFAOYSA-N 321.354 2.248 0 1 DEAF COc1ccccc1Cc1nnc(Cn2nnc3ccccc32)o1 653727877 FJQNETHFGJPMRI-UHFFFAOYSA-N 321.340 2.462 0 1 DEAF N=c1[nH]c2nc([C@@H](O)c3ccccc3Cl)nc-2c(Cl)[nH]1 587059668 SYKSDVZOUTXGEC-QMMMGPOBSA-N 310.144 2.106 0 1 DEAF CN[C@@H](c1cccnc1)c1nc2c(Br)ccnc2[nH]1 587220969 DWJBYAIXTRDMFP-JTQLQIEISA-N 318.178 2.424 0 1 DEAF O=c1cc(Sc2ccc(Br)cc2)nc(O)n1O 1857765609 UOZVOMMJZUEBTP-UHFFFAOYSA-N 315.148 2.100 0 1 DEAF O=C1N=C(Nc2ccccc2)N/C1=C/c1ccc2c(c1)OCO2 149885186 PGPHHJBZEGSUNE-MDWZMJQESA-N 307.309 2.354 0 1 DEAF CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C=O)c3)n2n1 1772594210 OHARPIGKJAKOCM-AWEZNQCLSA-N 310.357 2.392 0 1 DEAF N[C@H]1CN(c2cnccn2)CC[C@@H]1c1cc(F)c(F)cc1F 28707326 AZXSMSNEBXEWAJ-OTYXRUKQSA-N 308.307 2.215 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)CCC2=C(CO)C(=O)O[C@@H]2C=C1C 2356462236 KHGWZYVQWFPLPX-HZPDHXFCSA-N 306.358 2.209 0 1 DEAF Cc1ccccc1CN1[C@H]2CCCC[C@@H]2OCCS1(=O)=O 36383025 JSHGGFYONQCMJS-HOTGVXAUSA-N 309.431 2.468 0 1 DEAF O=C(NCc1ccncc1)c1ccc2c(c1)[nH]c(=O)c1cccn12 43014420 PJGDESUDTQSVBS-UHFFFAOYSA-N 318.336 2.106 0 1 DEAF N=C(N)c1ccc(-c2ncc(-c3ccc(C(=N)N)nc3)s2)cc1 49784938 GAVWQYZGIJXSLR-UHFFFAOYSA-N 322.397 2.440 0 1 DEAF O=C(N[C@@H](CCO)C1CC1)c1cc(OCC2CC2)c(Cl)cn1 146301188 PDPLGIJQHUVTMP-ZDUSSCGKSA-N 324.808 2.415 0 1 DEAF O=C(NCCCN=c1[nH]c2ccccc2[nH]1)C1CCCCC1 473171632 UAVKBOOUXCAYPW-UHFFFAOYSA-N 300.406 2.483 0 1 DEAF O=S(=O)(O)Oc1ccc(CCc2cc(O)cc(O)c2)cc1 473094057 VPKVLRCNQRSXLW-UHFFFAOYSA-N 310.327 2.065 0 1 DEAF Cc1cc(C)c2[nH]c([C@@H](CC(N)=O)NC(=O)CC(C)C)nc2c1 587204271 OLYAOJNNGKCZNU-CYBMUJFWSA-N 316.405 2.259 0 1 DEAF Oc1nc(S)nc2[nH]c(-c3ncccc3C(F)(F)F)nc12 587109606 ZVHHNGLZPLFJAR-UHFFFAOYSA-N 313.264 2.428 0 1 DEAF N=c1[nH]c2nc(/C=C\c3ccccc3C(=O)O)nc-2c(Cl)[nH]1 586881541 XFSDFYKNGVNIQN-WAYWQWQTSA-N 315.720 2.239 0 1 DEAF Cc1ccc(-c2nc(NC(=O)NN3CCOCC3)cs2)cc1 13553618 DVUXVRDCSZTBBH-UHFFFAOYSA-N 318.402 2.487 0 1 DEAF N=c1ccc(-c2ccc(Cl)cc2)nn1Cc1cc(O)no1 13728894 HRTSOMLTEJFUCO-UHFFFAOYSA-N 302.721 2.425 0 1 DEAF CCN(CC)CCn1nc(C)c(=O)c2c1CC(C)(C)CC2=O 169335454 GETCOFUDUUCIRE-UHFFFAOYSA-N 305.422 2.049 0 1 DEAF CC(C)(CCOCCCOCCC(C)(C)C(=O)O)C(=O)O 1911733 CZVNDAPFBQMWQZ-UHFFFAOYSA-N 304.383 2.412 0 1 DEAF Nc1nc(N)c2nc(CNc3cccc(Cl)c3)ccc2n1 3814907 UYTSDXNCTIAVMW-UHFFFAOYSA-N 300.753 2.455 0 1 DEAF O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccccn1 4056363 ZFOQZJJDNKHQDT-UHFFFAOYSA-N 319.364 2.431 0 3 DEAF CCc1cccc(CC)c1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 4597646 QMLQHGXYAKEYNT-QWHCGFSZSA-N 324.471 2.492 0 1 DEAF Cc1ccccc1CCNC(=O)[C@H]1CCCN(c2cnccn2)C1 6746753 DLNNPIBRKXGQJO-KRWDZBQOSA-N 324.428 2.360 0 3 DEAF CCc1cccc(NC[C@@H](O)Cn2nnnc2-c2ccccc2)c1 6786295 WOMJMCRRUTUZAN-QGZVFWFLSA-N 323.400 2.376 0 1 DEAF OCc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1 103255533 STKQYCIYWSDBHR-UHFFFAOYSA-N 322.368 2.021 0 1 DEAF C[C@H]1CNC(=O)c2c(C(=O)Nc3cccc(Cl)c3)ncn21 61921855 MMAUTUHGSCRMRK-QMMMGPOBSA-N 304.737 2.093 0 3 DEAF COC(=O)c1[nH]c(Br)c(Br)c1C#N 13450897 KBANTYKXUIGMLY-UHFFFAOYSA-N 307.929 2.198 0 1 DEAF biogenic CC[C@@H]1Cn2c(c(NCc3ccoc3)c(=O)n(C(C)C)c2=O)N1 82207521 BLKOAHVVDIFOFM-GFCCVEGCSA-N 318.377 2.000 0 1 DEAF CCOC(=O)c1cnc(NC(C)C)n2nc(-c3ccco3)nc12 299834755 UCGUGXYLRHNYAX-UHFFFAOYSA-N 315.333 2.381 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cnn4cccnc14)[C@@H](C2)C3=O 587437437 ZQUVTWVOWISKJW-MEDUHNTESA-N 307.309 2.227 0 1 DEAF COc1ccc(C)cc1C(=O)CCc1nc2cnnc(O)c2[nH]1 587787974 UAALBZSJKWLQEU-UHFFFAOYSA-N 312.329 2.191 0 1 DEAF CC[C@]1(C(N)=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587747579 MMDHIBCBAPXGSD-UHLUBPPHSA-N 315.186 2.213 0 1 DEAF CN(C)[C@@H]1CCCC[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962904123 BXDVGVKLJDOPKU-UXLLHSPISA-N 306.381 2.124 0 1 DEAF CCCCCN=c1[nH]n2c(=O)cc(C(F)(F)F)nc2s1 1857768471 QZKUQPKSEOBXFM-UHFFFAOYSA-N 306.313 2.194 0 1 DEAF NCCCc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 116053313 DXGJIEOCVJSZKN-UHFFFAOYSA-N 306.347 2.195 0 1 DEAF COc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1 1496418 DMGCJIJOLXFFLX-UHFFFAOYSA-N 310.306 2.482 0 1 DEAF CCN(CC)CCNC(=O)c1ccc(-n2ccnc2C)cc1 26029256 WURGCAZMPPVCIN-UHFFFAOYSA-N 300.406 2.252 0 1 DEAF COc1ccc(C(=O)Nc2c(OC)cccc2C(N)=O)cc1 27564531 YEFRTJKIGDHPQR-UHFFFAOYSA-N 300.314 2.055 0 1 DEAF C[C@@H]1C(=O)[C@@]23C[C@@]14C=CC[C@@H]1NC[C@@]2(c2ccccc2NC3=O)[C@@H]14 2356497587 SEQOKLZEILJFPO-IYSMAMODSA-N 320.392 2.020 0 1 DEAF COc1ccc([C@@H](C(=O)NC2CCCC2)N2CCOCC2)cc1 20848101 QUXWYPQSRUTHMW-KRWDZBQOSA-N 318.417 2.127 0 1 DEAF CCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O 29214616 DJBVWDYYVVZFDS-ZBFHGGJFSA-N 308.447 2.030 0 1 DEAF COC(=O)[C@@H]1[C@@H](c2ccc(NC(C)=O)cc2)C[C@H]2CC[C@@H]1N2C 36177160 VZDGLCMFFRBUGI-WCXIOVBPSA-N 316.401 2.384 0 1 DEAF CCCN1CCCC[C@H](NC(=O)c2ccc(F)c(F)c2)C1=O 199262247 ZITVHVIVFKUOSZ-AWEZNQCLSA-N 310.344 2.486 0 3 DEAF O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2S(=O)(=O)[C@@H]2[C@H]3C=C[C@H](CC3)[C@H]12 195445993 ZBFAHGPVNZFJMD-QIZBKAFBSA-N 304.411 2.146 0 1 DEAF COC(=O)c1cc2[nH]c(COC(F)(F)F)nc2cc1OC 587124731 NXWKNBMSIHPFJG-UHFFFAOYSA-N 304.224 2.395 0 1 DEAF COC(=O)CC[C@H](N)c1nc2ccc(Br)cc2[nH]1 587258841 UQYKERMGRLULKY-QMMMGPOBSA-N 312.167 2.278 0 1 DEAF COc1cccc(OCC(N)COc2cccc(OC)c2)c1 2178320196 NYSJEDYVDGKMMQ-UHFFFAOYSA-N 303.358 2.489 0 1 DEAF NC1CCC(c2nc3ccc(CN4CCOCC4)cc3[nH]2)CC1 587256742 QIZDSEGPRPJPLU-UHFFFAOYSA-N 314.433 2.380 0 1 DEAF COc1ncc(F)cc1-c1nc2c(S)nc(S)nc2[nH]1 587176119 NYAIIHPNZJOSTK-UHFFFAOYSA-N 309.351 2.140 0 1 DEAF CC(=O)N[C@H](Cc1nc2cc(N)ncc2[nH]1)c1ccc(C)cc1 587217576 XIWDIJFCAFCWCN-CYBMUJFWSA-N 309.373 2.268 0 1 DEAF C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1cnnn1 1772577800 XTOTXBIGGQQPAM-ZDUSSCGKSA-N 308.341 2.377 0 1 DEAF CC(C)C(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](C1)N2 13375088 GIBVDAVQIQFCDX-JONQDZQNSA-N 317.385 2.304 0 1 DEAF biogenic COc1nccc(-c2c(-c3ccccc3)nc3nc(N)ccn23)n1 13487232 YGBTVRUWFYRCNE-UHFFFAOYSA-N 318.340 2.444 0 1 DEAF O=C(CNc1ncnc2[nH]cc(-c3ccccc3)c12)NC1CC1 13676918 QUQPIIFVNXHZMN-UHFFFAOYSA-N 307.357 2.315 0 1 DEAF C/C(=C\c1ccc(OCC(N)=O)c(Cl)c1Cl)[N+](=O)[O-] 169340572 IETXHRKIIKRLBK-GQCTYLIASA-N 305.117 2.495 0 1 DEAF O=C(COC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2)NCc1ccc(F)cc1 104188534 JEUPBRFQQQWCQK-GUTXKFCHSA-N 303.333 2.197 0 1 DEAF CC(C)CNCCCNCCCCNCCCNCC(C)C 26492277 XYZHZVCFLBVZMN-UHFFFAOYSA-N 314.562 2.217 0 1 DEAF COc1c(C)c2c(c(O)c1C=C[C@]1(C)CCC(=O)O1)C(=O)OC2 2356625763 YRCZYVVTZJUYBJ-QGZVFWFLSA-N 318.325 2.489 0 1 DEAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CC=C[C@H](C1)[C@H]23 2356712681 KQRZXSFABBICGL-JLBUNGTFSA-N 308.381 2.441 0 1 DEAF CCOC(=O)c1cc2c(c3c1[nH]c1ccccc13)C(=O)NC2=O 40392638 LRYMJPZVOLYMPA-UHFFFAOYSA-N 308.293 2.381 0 1 DEAF CCCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@@H](C)CN2 82212024 ZLRXFJPFBRSTMO-LBPRGKRZSA-N 320.437 2.399 0 1 DEAF CCCNc1nc(N2CCN(c3ccccn3)CC2)ncc1C 82212862 GQSXDKLFQHCCQF-UHFFFAOYSA-N 312.421 2.329 0 1 DEAF CCCn1c(=O)c(NCc2ccsc2)c2n(c1=O)[C@@H](C)CN2 82211227 NAJUQOURDHZXQB-JTQLQIEISA-N 320.418 2.080 0 1 DEAF O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2c[nH]cn2)CC1 253665478 JWZHWVAGAWXGGF-RHNCMZPLSA-N 313.401 2.289 0 1 DEAF O=C1NC(=O)[C@H]2CCCCN2[C@H]1c1cccc(C(F)(F)F)c1 299823355 DNFVFVDGWDYZQP-NEPJUHHUSA-N 312.291 2.257 0 1 DEAF O=c1ccc(OCCCN2CCCCC2)nn1-c1ccccc1 653856972 BULWSHQRXIXQCZ-UHFFFAOYSA-N 313.401 2.487 0 1 DEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587235832 QIRRFDJYCDEIJI-VXGBXAGGSA-N 321.384 2.244 0 1 DEAF FC(F)(F)c1nn(Cc2nc3cnncc3[nH]2)c2c1CCCC2 587119341 BLUABLLXQMMINC-UHFFFAOYSA-N 322.294 2.495 0 1 DEAF CC(=O)[C@H](O)[C@@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2C1=O 957820223 LUDYORCWMGSXBC-BBWFWOEESA-N 324.332 2.138 0 1 DEAF CN1CCc2cnn(C)c2[C@]1(c1cccc(N)c1)c1ccccn1 963956845 ZWFYVNLXVVVMPA-IBGZPJMESA-N 319.412 2.177 0 1 DEAF CCOC(=O)C[C@]1(C2CC2)c2ccsc2CCN1C(N)=O 962710550 MHBKSGXAIIRRFN-HNNXBMFYSA-N 308.403 2.243 0 1 DEAF Cc1ccc(CN2CCC(n3cc(C)c(O)nc3=O)CC2)cc1 1772593576 RXCMTGOWYQIJCI-UHFFFAOYSA-N 313.401 2.403 0 1 DEAF COc1ccc(Cn2cnc3c2[C@H](OC)N(C)N(C)C=N3)cc1 13559503 JILHXELUCZSNFG-INIZCTEOSA-N 315.377 2.037 0 1 DEAF O=c1[nH]c(Nc2cccc(OC(F)(F)F)c2)nc2[nH]cnc12 13740072 WZTKEJACURKJOE-UHFFFAOYSA-N 311.223 2.288 0 1 DEAF Cc1ccc(-n2nc(C(=O)O)c3c2CC[C@H](C(=O)O)C3)cc1 169339710 SUFNMSKFGUKTMC-JTQLQIEISA-N 300.314 2.068 0 1 DEAF Oc1ncnc2nc(-c3ccccn3)c(-c3ccccn3)nc12 28346689 YGQMARMGDPAJIF-UHFFFAOYSA-N 302.297 2.249 0 1 DEAF Cc1c(O)c(C)c2c(c1O)C(=O)[C@@H](O)[C@@H](c1ccc(O)cc1)O2 28360388 IHXGBCCXWBTPRR-NVXWUHKLSA-N 316.309 2.098 0 1 DEAF CN1C[C@@H](CCN2CCCCC2)Oc2ncccc2C1=S 26279337 LMARXFGQYAYYQT-CYBMUJFWSA-N 305.447 2.326 0 1 DEAF CC[C@@H](C(N)=O)N1C[C@H](c2ccccc2C(F)(F)F)CC1=O 34041409 PNEZPRIKYVUDIR-SKDRFNHKSA-N 314.307 2.285 0 1 DEAF COc1cc2c(cc1O)C(=O)O[C@@H]1CC=C3CCN(C)[C@@H]3[C@H]21 900880 VLDOBKJPRUQEEC-BMFZPTHFSA-N 301.342 2.058 0 1 DEAF biogenic COc1cc([Si](C)(C)c2ccc(O)cc2)cc(OC)c1OC 210377931 JGCIBZWDRMFBES-UHFFFAOYSA-N 318.445 2.241 0 1 DEAF CC(=O)O[C@H]1C=C[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@H]3C1 85924479 YEIGSYFTXGPBIB-DOPJRALCSA-N 313.353 2.133 0 1 DEAF CN1CCN(c2nccc3c2ncn3Cc2ccccc2)CC1 82082179 QEHFIUMEAUBMLP-UHFFFAOYSA-N 307.401 2.231 0 1 DEAF CCCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)C[C@@H](C)N2 82207015 IKOBIDOMDVHKOQ-GFCCVEGCSA-N 320.437 2.226 0 1 DEAF NC(=O)c1cccc2[nH]c([C@@]3(N)CCc4ccccc4C3)nc12 40934798 KFCGQVDSANSMGG-GOSISDBHSA-N 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320.385 2.398 0 1 DEAF CS(=O)(=O)N1C[C@@H](c2ccc(O)cc2)Cc2ccc(O)cc21 28865935 XGPNHJVXUUCNCC-ZDUSSCGKSA-N 319.382 2.204 0 1 DEAF CC(C)[C@@](O)(Cn1cncn1)[C@@](C)(O)c1ccc(Cl)cc1 26008843 BPGRKWCPHNQLPC-GJZGRUSLSA-N 309.797 2.226 0 1 DEAF COc1cccc2nc(C[C@H]3CN(C)CC[C@@H]3CC(=O)O)[nH]c12 2356459929 DZSPXOVIKZENKE-NEPJUHHUSA-N 317.389 2.157 0 1 DEAF C[n+]1cn(Cc2ccccc2)c2c(NOC(C)(C)C)ncnc21 28816414 ZWJGOFRVEHBNBM-UHFFFAOYSA-N 312.397 2.446 0 1 DEAF C[C@@H](O)CC[C@H](O)C[C@H](O)CCCCCCCCC(=O)O 33820360 SVZYWAXPIAVKCO-KFWWJZLASA-N 304.427 2.465 0 1 DEAF C/C=C(/C)C(=O)Oc1cc(C)c(O)cc1[C@@]1(COC(C)=O)CO1 34648847 KKGUKMACTMZKOX-OCKNTNFFSA-N 320.341 2.361 0 1 DEAF biogenic,in-vitro COc1cc(OC)c2c(c1)O[C@H](c1ccccc1)[C@H](O)C2=O 14806570 RAEBFGPECBAEAA-IAGOWNOFSA-N 300.310 2.381 0 1 DEAF biogenic Cc1cncc(-c2c[nH]c3ncnc(N4CCC[C@H](O)C4)c23)c1 224875489 PQXAADSTABWHNC-ZDUSSCGKSA-N 309.373 2.289 0 1 DEAF CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CC1 45245692 BZGJXNGJNPKUIC-UHFFFAOYSA-N 303.406 2.351 0 1 DEAF COc1ccc(-c2[nH][nH]c(=O)c2NC(=O)c2ccccn2)cc1 199392334 WTMQTMVLVJGBMU-UHFFFAOYSA-N 310.313 2.026 0 3 DEAF COc1c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)nn1C 587391588 SKSSCFOGMKKMKM-CYBMUJFWSA-N 301.346 2.334 0 1 DEAF N[C@@]1(c2nc3c(Cl)ncnc3[nH]2)C[C@H]1c1ccccc1F 587154361 DQVRPAYIMAXPBU-RTHLEPHNSA-N 303.728 2.487 0 1 DEAF COc1cc2c3c(c1)O[C@]1(CCCc4nn(C)cc41)[C@@H](C2)C3=O 587438621 QGIWTDXWUOQNGF-KPZWWZAWSA-N 310.353 2.408 0 1 DEAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2c(O)nc(O)nc2[nH]1 587929210 HHKCJUVHCXCUGK-FVMDXXJSSA-N 312.329 2.218 0 1 DEAF COC(=O)c1ccnc2[nH]c([C@@H]3C[C@H](O)c4ccccc43)nc12 586904526 UYJWAQXHTZVNPQ-OLZOCXBDSA-N 309.325 2.314 0 1 DEAF CC(C)(C)SC(=O)C[C@@H]1NS(=O)(=O)O[C@@H]2CCCC[C@@H]12 12466285 ZIXMSXABTQBSQX-GARJFASQSA-N 321.464 2.227 0 3 DEAF CC(C)(C)SC(=O)C[C@@H]1NS(=O)(=O)O[C@H]2CCCC[C@@H]12 12466293 ZIXMSXABTQBSQX-DCAQKATOSA-N 321.464 2.227 0 3 DEAF CC(=O)OC[C@]1(CO)C/C(=C\C=C(C(C)C)C(C)C)C(=O)O1 13805628 OFYCUSOHEDNJOT-VNOAQLAMSA-N 310.390 2.392 0 1 DEAF O=c1[nH]nc(Cc2cccc(CNC3CC3)c2)c2c1CCCC2 167824521 UZHCBQPKVCOYKN-UHFFFAOYSA-N 309.413 2.492 0 1 DEAF NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)CNCC4)nc12 1857769283 DAIMOGAYMHVUBZ-UHFFFAOYSA-N 316.361 2.175 0 1 DEAF CCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)C[S@@](=O)C2 212268 MNUUPLFXXFHXEW-OAQYLSRUSA-N 307.350 2.122 0 3 DEAF C[S@](=O)c1ccc(Cc2c(O)n[nH]c2C(F)(F)F)cc1 27305124 YLXNNDAIIWAPNK-HXUWFJFHSA-N 304.293 2.462 0 1 DEAF COc1ccc(C(=O)CC(=O)C(=O)NC2CCCCC2)cc1 102306104 BRNSLOJYSFQENO-UHFFFAOYSA-N 303.358 2.286 0 1 DEAF CCn1cnc2c(Nc3ccc(F)cc3)nc(NCCN)nc21 28019402 UWAPZEZKRLPWNK-UHFFFAOYSA-N 315.356 2.100 0 1 DEAF CC(=CCC[C@@H](CC(=O)c1cc(O)ccc1O)C(=O)O)C(=O)O 2356728184 AXGVFLQALSABLQ-JTQLQIEISA-N 322.313 2.183 0 1 DEAF COc1ccc2[nH]c3c(c2c1)CCN1OCSC[C@@H](N)[C@@H]31 3782518 MPFANRNNAVICML-DOMZBBRYSA-N 305.403 2.039 0 1 DEAF biogenic C[C@@H]1CCCCN1S(=O)(=O)c1cccc(N2CCCC2=O)c1 95587927 FCKFTJUSWBCXQG-CYBMUJFWSA-N 322.430 2.377 0 1 DEAF O=S1(=O)[C@@H](c2ccccc2)[C@H](CO)CN1c1ccccc1 299852495 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323.295 2.263 0 1 DEAF C[C@@H](NCc1ccco1)C(=O)N1CCN(c2ccccc2)CC1 206491292 DNNAWLHAHJDYHF-OAHLLOKOSA-N 313.401 2.107 0 3 DEAF Cc1ccc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)cc1 28647580 VZNZEKCGZVAUNT-UHFFFAOYSA-N 300.749 2.439 0 1 DEAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccco1 2356766433 GUEKJIOOTWPGOA-HZSPNIEDSA-N 307.463 2.364 0 1 DEAF CCCN1CCC[C@H]1c1nc(C2=CN[C](N(C)C)C=C2)no1 2356840839 OKQSILKIDJHNHY-ZDUSSCGKSA-N 302.402 2.168 0 1 DEAF Cc1ccc(C2([n+]3nnnn3CCCc3ccccc3)CC2)cc1 38149899 NUSJZMACDQUCOD-UHFFFAOYSA-N 320.420 2.439 0 1 DEAF OC[C@@H]1CN(CCc2ccccc2)CCN1Cc1ccccc1 96271769 FBMYKPUAQAWIQE-FQEVSTJZSA-N 310.441 2.408 0 1 DEAF Cc1cc(CN2CC[C@@H]3O[C@@H](c4nnc(C)o4)C[C@H]3C2)no1 96092786 DEPFWVRCKWEDEK-FPMFFAJLSA-N 304.350 2.027 0 1 DEAF Nc1ncc(-c2nc3ccc(Br)c(F)c3[nH]2)c(O)n1 587253913 SLPNJCNYJXNICA-UHFFFAOYSA-N 324.113 2.209 0 1 DEAF N[C@@H](c1nc2ccc(F)c(Br)c2[nH]1)C1COC1 587255529 JNJZZEVADZZJIF-SECBINFHSA-N 300.131 2.111 0 1 DEAF NC(=O)c1ccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c2c1 586879314 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VACIJIZWEAKOEA-HNNXBMFYSA-N 317.385 2.104 0 1 DEAF CCc1nc(C(=O)NC2C[C@H]3CC[C@H](C2)N3C)c2ccccn12 100023807 LNGJATQMDZFGQN-ZIAGYGMSSA-N 312.417 2.252 0 1 DEAF CCOC(=O)C1=C(C)N[C@H](SCC)N[C@H]1c1cccc(O)c1 28827179 QLFQURJYORJXHL-HOCLYGCPSA-N 322.430 2.500 0 1 DEAF CCNC(=O)N1C[C@H](F)[C@H](OCc2nc3ccc(C)cc3[nH]2)C1 2356382272 UVDWEMUBCKEUFO-SMDDNHRTSA-N 320.368 2.140 0 1 DEAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)nc3)cn2)cc1 29129820 PIJLYNMXMLHPDY-UHFFFAOYSA-N 316.368 2.379 0 1 DEAF CC(=CC[C@H](C)C=C1CN2CCC[C@@H]2[C@](C)(O)C1)[C@H](O)[C@@H](C)O 2356582136 WDSCDQQQRGGVPJ-NQRYUEEHSA-N 323.477 2.246 0 1 DEAF O=C(CCCCCCO[N+](=O)[O-])Oc1ccccc1C(=O)O 29133464 OTWPLFWTKCAIDC-UHFFFAOYSA-N 311.290 2.449 0 1 DEAF CC(C)C[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)OC(C)(C)C 6762421 JQBQFKBTBZDNRL-OLZOCXBDSA-N 300.443 2.232 0 1 DEAF biogenic CNc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 71330268 OZULYIIGBMRTMW-UHFFFAOYSA-N 318.283 2.441 0 1 DEAF Cn1cncc1CN(CCCCN)[C@@H]1CCCc2cccnc21 49115900 PWHRXAWEHKKATI-QGZVFWFLSA-N 313.449 2.434 0 1 DEAF CC(C)c1nc2nc(N3CCCC[C@@H]3CCO)ccc2[nH]c1=O 82232188 PDXKKNCZTMQCSD-GFCCVEGCSA-N 316.405 2.183 0 1 DEAF Nc1ncccc1Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587253844 LYHGNBLUAUAHBD-UHFFFAOYSA-N 304.256 2.452 0 1 DEAF OCc1cn(CCNc2ccnc3cc(Cl)ccc23)nn1 199099242 ZLIVKSWBPSHEBX-UHFFFAOYSA-N 303.753 2.084 0 1 DEAF O=C1N=C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)CNN1 1772639302 BZCPFXVYKNCKQC-UHFFFAOYSA-N 306.329 2.268 0 1 DEAF Cc1ccc(-c2cnnc(N3CCC[C@@H]3c3nonc3C)n2)o1 12430586 IFYNHEKDWYECDT-GFCCVEGCSA-N 312.333 2.473 0 1 DEAF O=C1[C@@H]2[C@H](C(=O)N1c1cc(Cl)ccn1)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12 13138746 IECYGRFBGDRNKP-NEHUSCGHSA-N 300.745 2.293 0 1 DEAF N#CN1CC[C@@H](NC(=O)N2CC(c3ccc(Cl)cc3)C2)C1 1857545644 ZSPMQFBHTJEIDE-CQSZACIVSA-N 304.781 2.004 0 1 DEAF Cc1ccc(S(=O)(=O)NC[C@H](O)/C=C/c2ccccc2)cc1 1857750638 OPNVDOFPMXGQCL-ZNFPLGDCSA-N 317.410 2.348 0 1 DEAF CCCCCC(=O)NC[C@@H](C)NC[C@H](O)COc1ccccc1 28264345 SSJXDSZSOGYJMJ-CVEARBPZSA-N 322.449 2.101 0 1 DEAF CCC(=O)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 26013288 QMWKGNRPEVOGJO-ZDUSSCGKSA-N 314.172 2.452 0 1 DEAF CCCC[C@H](C=C[C@@H]1OC(=O)C=C[C@H]1OC(C)=O)OC(C)=O 2356680990 ALTFKBHIGVQJSX-KFWWJZLASA-N 310.346 2.078 0 1 DEAF COc1ccc(O)c(C(=O)[C@@H](CO)c2ccc(OC)c(O)c2)c1 2356731869 JLYSYPIJNNKUSG-ZDUSSCGKSA-N 318.325 2.074 0 1 DEAF COc1ccc([C@H]2Oc3cc(O)c(C)c(O)c3C(=O)[C@@H]2O)cc1 14761139 MWJATNQBNFAVIZ-DLBZAZTESA-N 316.309 2.092 0 1 DEAF biogenic C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](OC(C)=O)[C@@H]12 14502167 MLXCWANLSPBFEG-MQEKWNBNSA-N 306.358 2.351 0 1 DEAF biogenic CCSCCNc1nc(N2CCCN(C)CC2)ncc1C 82202003 BDIZPLTUWOWBTA-UHFFFAOYSA-N 309.483 2.092 0 1 DEAF Cn1cc(-c2c[nH]c3ncnc(N4CCC[C@H](F)C4)c23)cn1 224891491 RGEQUVWPMKHSRY-NSHDSACASA-N 300.341 2.297 0 1 DEAF CN1CC(=O)[C@H]2CC[C@H](OC(=O)c3c[nH]c4ccccc34)[C@H]1C2 253636436 ZTILZHPHHLGRGH-CXMBCZLWSA-N 312.369 2.377 0 1 DEAF CC[C@H](C)NC(=O)c1nc(-c2ccccc2OC)cnc1N 473104286 PAEHQNSGLFXAMD-JTQLQIEISA-N 300.362 2.263 0 1 DEAF NC[C@H]1CC[C@H](NC(=O)c2ccnc3[nH]c(C4CC4)nc23)CC1 653667307 WJYRIBQMIKRCKW-UMSPYCQHSA-N 313.405 2.083 0 1 DEAF CC1(C)O[C@H]2O[C@H]3C[C@@H](Cc4ccccc4)C(=O)O[C@H]3[C@H]2O1 2178317126 CDTUBDGFVGQWKU-JTTNIQEDSA-N 304.342 2.037 0 1 DEAF O=[S@](Cc1nc2cc(Br)ncc2[nH]1)CC1CC1 586960634 XADNHIWRTOXXBV-KRWDZBQOSA-N 314.208 2.379 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(C(=O)Oc4ccccc41)[C@@H](C2)C3=O 587449514 BUIJVXULSQETLI-KPZWWZAWSA-N 308.289 2.257 0 1 DEAF COC(=O)c1cc2nc([C@@H](C)n3cc(Cl)cn3)[nH]c2cn1 587082878 YFMZHUKIANAXFT-SSDOTTSWSA-N 305.725 2.204 0 1 DEAF CN(C)C(=O)c1ccc2c(c1)[C@]1(COCc3ccccc31)NCC2 962932486 QFQQDHSPXYJHSW-HXUWFJFHSA-N 322.408 2.308 0 1 DEAF CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(C[C@@H](C)F)c1=O 13778207 ZBEQSWXOIWDHLX-SNVBAGLBSA-N 322.384 2.312 0 1 DEAF O=N[C@H](CCN1CCN(c2ncccn2)CC1)c1ccccc1 169719698 FKOBEVKULNSOOA-MRXNPFEDSA-N 311.389 2.496 0 1 DEAF O=C(N1CCOCC1)N1CCC[C@@H]1c1noc2ccccc12 206030406 PGJLVGMCRXYCDC-CYBMUJFWSA-N 301.346 2.417 0 3 DEAF CCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1cccc(O)c1 6385584 RQRFWGMMFZZAKV-CYBMUJFWSA-N 306.387 2.090 0 1 DEAF CC(=N)N1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 26251768 XGAFSWSZPYLJOF-WFVVYAPDSA-N 316.401 2.298 0 1 DEAF O[C@]12CCN3CCC[C@@]45C=CN(c6ccccc61)[C@@]2(OCC4)[C@H]35 105577689 IXNNCXADLCLBCJ-NCXUSEDFSA-N 310.397 2.193 0 1 DEAF CCOC(=O)C[C@@H](c1nnn[nH]1)c1c[nH]c2cccc(Cl)c12 27842826 ZAGWIGVQWKPCAJ-MRVPVSSYSA-N 319.752 2.420 0 1 DEAF CC(=O)N1CC[C@H](CC(=O)O)[C@H](Cc2nc3ccccc3[nH]2)C1 2356741550 YKMNBFRPYZMLGB-CHWSQXEVSA-N 315.373 2.065 0 1 DEAF CC=CC1=C(C)[C@](O)([C@H](C)C=C2OC(=O)C(O)=C2C)C(=O)O1 2356746270 JEAPGXVBGVXTDF-VPTHRUTESA-N 306.314 2.033 0 1 DEAF COc1ccc([C@@H]2c3ccc(O)cc3O[C@H]3N=CNC(=O)[C@@H]32)cc1 64448470 FTYGHHOIUQWKAV-SOLBZPMBSA-N 324.336 2.026 0 1 DEAF NCCN(CCN)CCNC1CCCCCCCCCCC1 22443103 JZBOEIXWVMIAFW-UHFFFAOYSA-N 312.546 2.469 0 1 DEAF COc1cc([C@@H]2Oc3c(O)cc(C=O)cc3[C@H]2CO)ccc1O 15216005 ZOWGLPBEORHEPX-WBMJQRKESA-N 316.309 2.129 0 1 DEAF biogenic CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NC1CCCC1 72109162 QCVHGXFDDAVZBK-JYRVWZFOSA-N 313.357 2.116 0 1 DEAF O=S1(=O)N[C@H](Cc2ccccc2)COc2cccc(F)c21 72141916 DMVARQDUBDDYQE-GFCCVEGCSA-N 307.346 2.108 0 3 DEAF CO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)[C@@H](O)C/C=C/1C 85543770 DTOLXYHWXCVHRL-YOCIXGONSA-N 324.417 2.144 0 1 DEAF CNCCN1C(=O)[C@H](c2ccc(O)cc2)Oc2ccc(C)cc21 238772319 CPZCZHDJBATIRO-KRWDZBQOSA-N 312.369 2.387 0 1 DEAF O=C(O)Cn1c(=O)c(/C=C/c2ccc(O)cc2)nc2ccccc21 299867647 QMFLCQBSTXRDCH-JXMROGBWSA-N 322.320 2.357 0 1 DEAF COC(=O)[C@H](C)N1C(=O)c2ccccc2N[C@H]1c1ccco1 473135361 OJXDSRRTHMAVNJ-IINYFYTJSA-N 300.314 2.408 0 1 DEAF Cc1ncsc1CCc1nc2ccc(-n3cnnn3)cc2[nH]1 587027306 AYXSJADOBCWJHZ-UHFFFAOYSA-N 311.374 2.089 0 1 DEAF C[C@H](CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)CC(=O)O 587962931 LBRLSSSBPCNELJ-ZCFIWIBFSA-N 302.256 2.367 0 1 DEAF NC(=O)c1cccc2nc(Cc3c(F)cncc3Cl)[nH]c12 587175400 CTZPQAOBMLTJRM-UHFFFAOYSA-N 304.712 2.440 0 1 DEAF C[C@]1(C(N)=S)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587614360 RZPYAMMFGWGJTB-WBMJQRKESA-N 315.350 2.399 0 1 DEAF COc1cc(C[C@H](O)c2cc(OC)c(O)c(OC)c2)ccc1O 15113700 SCNNIVKGPABBOM-ZDUSSCGKSA-N 320.341 2.400 0 1 DEAF biogenic CCCCCCn1c(Br)nc2c(=O)[nH]c(N)nc21 27092395 IOMVHDZOPJPBBB-UHFFFAOYSA-N 314.187 2.045 0 1 DEAF CN1C(=N)NC(=Cc2c[nH]c3cc(Br)ccc23)C1=O 2356517981 AKOYYWJWILIASW-UHFFFAOYSA-N 319.162 2.268 0 1 DEAF Cc1cc(C)c2c(=O)n3c(nc2c1)[C@@H](C)NC(=O)c1cccnc1-3 61921383 AZTAOLGOCMMRRZ-LLVKDONJSA-N 320.352 2.202 0 3 DEAF COC(=O)[C@@H]1[C@@H](c2ccc(NC(C)=O)cc2)C[C@@H]2CC[C@H]1N2C 26732492 VZDGLCMFFRBUGI-YLFCFFPRSA-N 316.401 2.384 0 1 DEAF O=C1c2ccc(O)cc2O[C@H]2c3ccc(O)c(O)c3CO[C@H]12 14610043 JZKMGBIDNPULDV-JKSUJKDBSA-N 300.266 2.019 0 1 DEAF biogenic O=S(=O)(/C=C\c1ccc2no[n+]([O-])c2c1)c1ccc(F)cc1 45257864 MTQKJDHKIRVLIT-FPLPWBNLSA-N 320.301 2.045 0 1 DEAF COc1cc(-c2nc3ccc(C(N)=O)cc3[nH]2)cc(OC)c1O 587784915 FHYVCWGGNWBWDN-UHFFFAOYSA-N 313.313 2.052 0 1 DEAF CS(=O)(=O)Nc1ccc(-c2nc3cc(CO)ccc3[nH]2)cc1 586951071 SBWYVKPLCOZIEB-UHFFFAOYSA-N 317.370 2.094 0 1 DEAF COC(=O)c1cc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2cn1 586902840 MNHXIOKJTJPBIM-XHDPSFHLSA-N 309.325 2.314 0 1 DEAF CCc1ccccc1NC(=O)c1nc2c(O)nc(S)nc2[nH]1 587240890 KFIMFFUWTHCZJB-UHFFFAOYSA-N 315.358 2.162 0 1 DEAF CCOC(=O)[C@H]1CCCCCc2cc3c(O)nc(O)nc3nc21 587559895 ONCJUAZHDOURFD-JTQLQIEISA-N 317.345 2.199 0 1 DEAF CN(C)CCn1c(=O)oc2cc(C(=O)c3ccccc3)ccc21 13779227 MSDCLJKAAVORFZ-UHFFFAOYSA-N 310.353 2.387 0 1 DEAF N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(N)=O)cc3)o2)S1 14963242 NZUWPUWPWYAAFJ-GHXNOFRVSA-N 313.338 2.184 0 1 DEAF COc1cc(O)cc([C@H](/C=C\c2ccc(O)cc2)[C@@H](O)CO)c1 15262432 UODCLUUCDHEHTH-HHIHMKSESA-N 316.353 2.257 0 1 DEAF biogenic,in-vitro COC(=O)c1cc(=O)nc(NN=Cc2ccc(C)cc2)s1 17128520 GZXCYZAEDXQQMW-UHFFFAOYSA-N 303.343 2.044 0 3 DEAF O=C(Nc1ccccc1)[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)O 2356407557 DZLHLIVRJZZSAU-ZFWWWQNUSA-N 310.309 2.129 0 1 DEAF NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1 100047606 FHRSHSOEWXUORL-OKILXGFUSA-N 305.374 2.374 0 3 DEAF in-man O=C(c1cc2ccccn2n1)N1CCN(Cc2ccccc2)CC1 20323375 PLLWTXRULATCRB-UHFFFAOYSA-N 320.396 2.292 0 3 DEAF CC(C)NC(=O)[C@@]1(C)CCN1C(=O)C1(c2ccccc2)CC1 61925649 RUPJQOGDKODYDC-QGZVFWFLSA-N 300.402 2.234 0 3 DEAF CO[C@@]12CCC(=O)C[C@@]13CCN(C)[C@@H]2Cc1cccc(O)c13 29334780 ISYGHNUANOXWEZ-KBAYOESNSA-N 301.386 2.028 0 1 DEAF CC[C@H](C)C=CC=CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1C(=O)[C@@H](C)O 2356800502 RBCFKTXLZIMHEF-NGXVOCDNSA-N 320.429 2.175 0 1 DEAF CCC[C@H]1CN(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)NC 61923234 FDRWMOWYIORNAB-SWLSCSKDSA-N 304.390 2.210 0 3 DEAF O[C@@H](CNCCCOc1ccccc1)COc1ccccc1 39219042 XTSJSBQAGNSDSW-INIZCTEOSA-N 301.386 2.485 0 1 DEAF COc1cc(C(=O)NCc2ccccn2)ccc1-c1cn[nH]c1 221723193 QMWOUHPEAPUFNT-UHFFFAOYSA-N 308.341 2.410 0 1 DEAF CC(=O)OCCC[C@H](C)C1=C[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@]1(C)O 40936247 URCJMQGGAZJGGL-MRJZCNKMSA-N 310.390 2.225 0 1 DEAF biogenic,in-vitro CCC[C@H](CO)NC(=O)c1cc(OCC2CC2)c(Cl)cn1 149219246 GQNFZGSYBXHJRW-LLVKDONJSA-N 312.797 2.415 0 1 DEAF COc1ccc([C@@H]2c3ccccc3O[C@H]3NC(=O)N=C(N)[C@H]32)cc1 253917063 DJGVYKDMNFHZCZ-BFYDXBDKSA-N 323.352 2.242 0 1 DEAF CN(C)[C@H]1CCN(c2ncc(F)cn2)[C@@H]1Cc1ccccc1 299842763 XOFIAAXSEUSEHF-JKSUJKDBSA-N 300.381 2.367 0 1 DEAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(N)c(N)cc2[nH]1 587043663 SLARWLXLBXOLHB-LBPRGKRZSA-N 319.434 2.347 0 1 DEAF COc1cc2nc(-c3cnc(-c4cnn(C)c4)s3)[nH]c2cn1 587021688 NQCLJPWLMXMGKE-UHFFFAOYSA-N 312.358 2.491 0 1 DEAF CON(C)C(=O)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587514411 XADXGHCGYWRMAP-KRWDZBQOSA-N 303.358 2.309 0 1 DEAF CCOC(=O)c1coc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)n1 587394750 ZYQGVTURVCUHNP-CYBMUJFWSA-N 316.313 2.448 0 1 DEAF CCOC(=O)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 169315495 WZMUQMGKBXIDMB-BJOOFOGMSA-N 303.402 2.480 0 1 DEAF Cc1[nH]c(=N)nc2c1c(-c1ccc3oc(=N)[nH]c3c1)nn2C(C)C 1857574182 LGAJJTHJWVAHRF-UHFFFAOYSA-N 323.360 2.349 0 1 DEAF CC(C)c1ccc(NS(=O)(=O)c2coc(C(N)=O)c2)cc1 4030525 YUXQJRYRPWYQTO-UHFFFAOYSA-N 308.359 2.303 0 1 DEAF CC(C)Nc1nc(-c2ccc(CN)cc2)cc2ncn(C)c(=O)c12 115623257 KSTOKQOVBQNXIA-UHFFFAOYSA-N 323.400 2.275 0 1 DEAF Cc1ccc2c(c1)/C(=C\c1ccc(S(N)(=O)=O)cc1)C(=O)N2 64560527 UNTKQXWERZKNSH-NTEUORMPSA-N 314.366 2.135 0 1 DEAF NCCOc1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1 28136456 YVCCXIBZEQRHMW-UHFFFAOYSA-N 316.382 2.216 0 1 DEAF CC=CCCCCC(=O)[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)OC 2356708103 DOXJLUOLFLRQHW-ZIAGYGMSSA-N 309.406 2.492 0 1 DEAF CCOc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21 36270515 TZKSZKXRXZYQGH-NSHDSACASA-N 300.280 2.204 0 1 DEAF O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2CC3)S(=O)(=O)[C@H]2[C@H]1[C@H]1C=C[C@H]2CC1 254135297 ZBFAHGPVNZFJMD-NNVXRFMKSA-N 304.411 2.146 0 3 DEAF Oc1nc(O)c2ccc(-c3ccccc3-n3ccnc3)nc2n1 587558837 UMIAIKUVLQGIGI-UHFFFAOYSA-N 305.297 2.289 0 1 DEAF NC(=O)c1ccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2c1 586906064 HZTCETGDTNPHFN-RIYZIHGNSA-N 305.293 2.330 0 1 DEAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2c(O)ncnc2[nH]1 587111914 GNVVBIKKCXITBT-VIFPVBQESA-N 323.278 2.320 0 1 DEAF 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0 1 DEAF CC(C)(C)OC(=O)C[C@H](N)/C=C/S(=O)(=O)c1ccccc1 139078787 IOAMUGYDDQIFMU-BZYZDCJZSA-N 311.403 2.033 0 1 DEAF C[C@@H]1[C@H]2C(=O)c3ccc(C(N)=O)cc3[C@]1(C)CCN2CC1CC1 40392769 UZBPHRWPBOWFLU-XNPNBVRTSA-N 312.413 2.360 0 1 DEAF CCCC[C@H]1OC(=O)c2cc(NC(=O)CO[N+](=O)[O-])ccc21 95601129 HAKCMYBBZABLNH-GFCCVEGCSA-N 308.290 2.235 0 1 DEAF CC[C@@H](C)c1nc2nc(N3CCC[C@@H](O)C3)ccc2nc1O 299875983 DWCVHGKJANDNFW-GHMZBOCLSA-N 302.378 2.205 0 1 DEAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2c(C)nccc2[nH]1 587229474 BBAGAAGAIXRKIV-QWHCGFSZSA-N 316.405 2.303 0 1 DEAF CCOC(=O)c1ccc2nc([C@@H](NC)c3cccnc3)[nH]c2c1 587227546 ZOBXTINVRRWNPX-HNNXBMFYSA-N 310.357 2.443 0 1 DEAF O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)c(Cl)c1 13685365 HTOWRTLEFOVCHJ-UHFFFAOYSA-N 304.689 2.156 0 1 DEAF COc1ccc(-c2noc(C)c2C(=O)NCC(C)(C)CO)cc1 774248 PHEIVNQNGLOXQC-UHFFFAOYSA-N 318.373 2.407 0 1 DEAF Cc1ccc2nc(CO[C@H]3CN(C(=O)C4CC4)C[C@@H]3F)[nH]c2c1 2356299920 QIYZLFYYEALMOJ-WFASDCNBSA-N 317.364 2.347 0 1 DEAF 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313.397 2.179 0 1 DEAF CC(C)N1CCCC[C@H](NC(=O)c2c(F)cccc2F)C1=O 199718733 DADBKGXMOJPCHY-ZDUSSCGKSA-N 310.344 2.484 0 3 DEAF O=C1NC(NC2CCCCC2)=N/C1=C\c1c[nH]c2ncccc12 40424862 KOGUGDKKVKMGTR-ZROIWOOFSA-N 309.373 2.312 0 1 DEAF C[C@]1(O)C=Cc2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C1=O 95553925 CKTLJJYDUPSLCZ-SFHVURJKSA-N 308.289 2.270 0 1 DEAF Oc1nncc2nc(-c3cc(Br)cnc3F)[nH]c12 587178298 ZWDUHEUNKNWAHW-UHFFFAOYSA-N 310.086 2.022 0 1 DEAF CCOC(=O)[C@@H]1C[C@@H]1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440760 IAKYEYZVCIFWGP-XSUJLISDSA-N 302.326 2.010 0 1 DEAF CO[C@H](C)COC1CCC(c2nc3cnnc(O)c3[nH]2)CC1 587951687 ILAJYIALZPDTAH-KPPDAEKUSA-N 306.366 2.136 0 1 DEAF O=C(O)c1cccc2c1CCN[C@@H]2c1ccc(-n2ccnc2)nc1 963124357 PMXSPIWJYGNFBX-QGZVFWFLSA-N 320.352 2.201 0 1 DEAF Nc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)[nH]c(=S)n1 1617717 MXIQQRILRIJOAT-UHFFFAOYSA-N 304.419 2.276 0 1 DEAF Cn1c(SC2C(=O)CC(C)(C)CC2=O)nnc1-c1ccco1 101963194 BBTVCOYXEQQQBG-UHFFFAOYSA-N 319.386 2.494 0 3 DEAF Cc1cccc(-c2nc(CNCCN3CCOCC3)co2)c1 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KCMLETIBASZIJT-AWEZNQCLSA-N 322.368 2.121 0 1 DEAF CC[C@@H]1Cn2c(c3nc(/C=C/c4ccccc4)nc-3n(C)c2=O)N1 169727067 QKLKZNBODIOBBI-WTNCMQEWSA-N 321.384 2.456 0 1 DEAF CN1C(=O)C(NC2CCCC2)=C(c2cn(C)c3ccccc23)C1=O 1857614758 SWHOWDAZFWCMLD-UHFFFAOYSA-N 323.396 2.420 0 1 DEAF COc1cc2c(cc1O)C[C@H](C)n1cc(C(=O)O)c(=O)cc1-2 1857653966 QREBAOPVXNNHIA-QMMMGPOBSA-N 301.298 2.045 0 1 DEAF CCCCC[C@H](O)C[C@H](O)[C@H](O)C[C@@H]1OCc2c(O)cccc21 2356324675 JPNLCADTWLAJNU-BIMQEMHKSA-N 324.417 2.407 0 1 DEAF Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1N1CCCC1=O 4076698 KCDLVDAYXXXZDU-CQSZACIVSA-N 302.374 2.031 0 3 DEAF CCC[C@@H](NC(=O)[C@H](NCc1ccccc1)C(C)C)C(=O)O 27744769 QBBBNVSEILDMQA-HUUCEWRRSA-N 306.406 2.170 0 1 DEAF O=c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)c[nH]1 26183454 GQOZGOHDAGTYNG-UHFFFAOYSA-N 323.761 2.310 0 1 DEAF CC1=Cc2ccc3c(c2CN1CC(=O)O)O[C@H](C(C)(C)O)C3 2356824535 GVTAJNMCOLVEHV-AWEZNQCLSA-N 303.358 2.022 0 1 DEAF CC(C)c1noc([C@@H]2C[C@H](NC(=O)c3ccccc3)CN2C)n1 20464284 HDIJLEZGCYDSJB-KBPBESRZSA-N 314.389 2.368 0 1 DEAF biogenic CC(C)(C)NC(=O)[C@]1(C)OC(=O)[C@@H](CCc2ccccc2)C1=O 49850670 OXACOBDNJNUVCG-SCLBCKFNSA-N 317.385 2.035 0 1 DEAF CC1(C)CCN(c2cnc(C#Cc3cccnc3)cn2)C(=O)C1 144358846 VSMZMGWIFUANEM-UHFFFAOYSA-N 306.369 2.424 0 1 DEAF CC(=O)O[C@@H]1C[C@@H]2[C@@H](O)[C@H](C)C[C@]34[C@H]2CCCN3CCC[C@H]14 238768062 DQWOXVBLNUYKHM-ILSIWBRMSA-N 307.434 2.200 0 1 DEAF C/C=C/c1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)COC)[C@@H](CO)N2 95664696 YMYHPLJMYRXJCP-UZQUGMEVSA-N 316.401 2.042 0 1 DEAF CCCCc1nc(Cl)c(C(=O)N[C@H](C(=O)O)C(C)C)n1C 473133118 XTNBFEHIQYHKMS-JTQLQIEISA-N 315.801 2.255 0 1 DEAF COc1cc2c3c(c1)O[C@@](C1CC1)(C(F)(F)C(=O)O)[C@@H](C2)C3=O 587423321 WRYVWTLVXZLFGQ-ZUZCIYMTSA-N 324.279 2.311 0 1 DEAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(O)cc2[nH]1 587231182 MJPKETOVTXVDQW-QWHCGFSZSA-N 317.389 2.305 0 1 DEAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(F)cc2[nH]1 586945853 MSORWZHIYBFBFS-UHFFFAOYSA-N 323.349 2.320 0 1 DEAF COc1cc2c3c(c1)O[C@](C(=O)NC(C)C)(C(C)C)[C@@H](C2)C3=O 587430980 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O=C(Nc1ccccc1[C@H]1OC(=O)NC1=O)NC1CCCCC1 27867654 AEIBIFNBAWVKKR-CYBMUJFWSA-N 317.345 2.448 0 1 DEAF O=C1NCN(c2ccccc2)C12CCN(Cc1cccnc1)CC2 24912362 PJAYESDXFUNVMS-UHFFFAOYSA-N 322.412 2.010 0 1 DEAF CN(C)C(=O)n1nnc(Cc2ccc(-c3ccc(O)cc3)cc2)n1 96258172 RSBXLZVWVQNZJR-UHFFFAOYSA-N 323.356 2.166 0 1 DEAF CC(=O)O[C@@H]1C[C@H]2[C@H](O)[C@H](C)C[C@@]34[C@@H]1CCCN3CCC[C@H]24 257408743 DQWOXVBLNUYKHM-YTUFWOQZSA-N 307.434 2.200 0 1 DEAF O=C(Nc1ccccc1Cl)c1cnc(NCCCO)cn1 299821812 MIXDETKRISZDIF-UHFFFAOYSA-N 306.753 2.177 0 1 DEAF Nc1ncc(Cl)nc1-c1nc(N2CCc3ccccc32)no1 473154385 GTWBQUPARBHHNE-UHFFFAOYSA-N 314.736 2.456 0 1 DEAF CC1=C(c2ccc3nc([C@@H](O)CC(C)C)[nH]c3c2)NNC(=O)C1 586901658 VCEGWBLLYMUGSX-AWEZNQCLSA-N 314.389 2.398 0 1 DEAF CCS(=O)(=O)c1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2c1 587969524 UMJPHFOZQBJGBW-GGWOSOGESA-N 306.343 2.011 0 1 DEAF CC(C)(C)OC(=O)N1CCN(c2ccccc2[C@H](N)N=O)CC1 957737296 KQOZXJZBJWKJDW-CQSZACIVSA-N 320.393 2.467 0 1 DEAF CCCc1n[nH]cc1[C@@H]1NCCc2ccc(C(=O)N(C)C)cc21 962919563 BJGMVLNUBPZSCZ-QGZVFWFLSA-N 312.417 2.299 0 1 DEAF COc1c(C)c(O)cc2c1C(=O)[C@@H](O)[C@H](c1ccc(O)cc1)O2 14761134 ACBMIOXLRKBKCN-WBVHZDCISA-N 316.309 2.092 0 1 DEAF biogenic,in-vitro O=C(NCc1ccccn1)[C@H]1CCC(=O)N1C1CCCCC1 220223 DEOCHMDPSILWAZ-OAHLLOKOSA-N 301.390 2.022 0 3 DEAF CC(C)n1c(=O)n(C(=O)NC2CCN(C)CC2)c2ccccc21 29564101 WFCSSTZRAKXENB-UHFFFAOYSA-N 316.405 2.036 0 1 DEAF N=c1oc2c(O)cccc2cc1C(=O)Nc1ccccc1CO 26489927 YDZBMSXIDPILAQ-UHFFFAOYSA-N 310.309 2.362 0 1 DEAF CC(=O)C[C@@](C)(O)CCOC(=O)Nc1ccc(C(=O)O)cc1 29411621 JHBQWLCBFYIGOJ-HNNXBMFYSA-N 309.318 2.054 0 1 DEAF Cc1nc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)cs1 117739679 JEQFKXKYXLHVQE-CQSZACIVSA-N 303.387 2.365 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4N(C)c1ccccc15 2356571063 GUDNSYYCOHLVJR-XZLUIIIWSA-N 306.409 2.364 0 1 DEAF CC1=C2CC[C@@]34C[C@@](O)(CC[C@]3(C)[C@@H]2CCC1)[C@](O)(CO)C4=O 13301576 AZSNSCUFQGFCLR-IQRFUGTFSA-N 320.429 2.111 0 1 DEAF biogenic CC(C)C[C@H]1COc2cc(N3CCCC3)ccc2S(=O)(=O)N1 72139359 RMJKJMINKSLETM-ZDUSSCGKSA-N 324.446 2.372 0 3 DEAF O=C(Nc1ccncc1)c1ccc2cc3n(c2c1)CCCNC3=O 73224765 FTOWCRNOCYACIS-UHFFFAOYSA-N 320.352 2.422 0 1 DEAF Cc1cccc(C)c1-n1nnnc1[C@@]1(C)CCC(=O)N1C1CC1 95604369 BLKINSVOIHIPHN-QGZVFWFLSA-N 311.389 2.279 0 3 DEAF Cc1ccc2c(c1)nc1n2[C@@H](CNC(=O)c2ccccn2)COC1 96112524 FXNRSEZOLRLSFO-ZDUSSCGKSA-N 322.368 2.241 0 1 DEAF O=c1nc2n(c3cccc(Cl)c13)CC/C2=C\N1CCOCC1 653862693 CGECQGXDUPYMPZ-ZHACJKMWSA-N 317.776 2.127 0 1 DEAF Ic1cnc2[nH]c([C@H]3CCOC3)nc2c1 586912757 VOODVXXGDOECPM-LURJTMIESA-N 315.114 2.066 0 1 DEAF O=C1C[C@H](c2c(O)ncnc2O)Oc2c1ccc1c2CCCC1 587515993 SORMRMJINXBOTR-CYBMUJFWSA-N 312.325 2.473 0 1 DEAF Cc1cccc(N2CCN(CCc3c(C)noc3C)CC2)n1 19799210 FJQIHLQTUQPSOZ-UHFFFAOYSA-N 300.406 2.360 0 1 DEAF COC(=O)[C@@]12C[C@@H]3CCN(C(=O)N[C@@H]1c1ccccc1)[C@@]32C 169361881 CUVSYXJKBOWUQO-UWWPHRKUSA-N 300.358 2.095 0 1 DEAF Cc1ccc2c(c1)nc1n2[C@H](CNC2CCN(C)CC2)COC1 2356553747 DTJWQRRELSQDPD-OAHLLOKOSA-N 314.433 2.100 0 1 DEAF CC(=O)OCC1=C2CCC(C)=CCC(=O)[C@@H](C)C[C@@H]2OC1=O 2356584793 SPCAJSVWHVQVEN-ZBEGNZNMSA-N 306.358 2.497 0 1 DEAF Oc1c(-c2n[nH]c(Cc3ccncc3)n2)ncc2cccnc12 38355474 SBLKBWRWKCJBLV-UHFFFAOYSA-N 304.313 2.106 0 1 DEAF CC(=O)O[C@@H]1C[C@H]2[C@H](O)[C@@H](C)C[C@]34[C@H]1CCCN3CCC[C@H]24 238754011 DQWOXVBLNUYKHM-XFCWKACOSA-N 307.434 2.200 0 1 DEAF Cc1noc([C@H]2CC[C@H]3[C@@H](CCN3c3nnc(C)s3)O2)n1 299843900 ZKZCZMUOZBTSPM-HBNTYKKESA-N 307.379 2.037 0 1 DEAF Cc1noc(C)c1CN1C[C@@H](OCC2CC2)[C@H]2OCCC[C@H]21 299843292 PWZAUCFOYSEGIC-ZACQAIPSSA-N 306.406 2.450 0 1 DEAF O[C@H]1CC[C@@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)CC1 586895890 BFBNFLLXQGPGBC-GASCZTMLSA-N 315.417 2.414 0 1 DEAF CCCc1[nH]c2cc(F)ccc2c1C(=O)N[C@@H]1CCOC1=O 587635581 NTFGUZFJRRKVCK-GFCCVEGCSA-N 304.321 2.305 0 1 DEAF COCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)no1 587437327 XXEXTNXWDBHPFP-BDJLRTHQSA-N 301.298 2.318 0 1 DEAF N[C@H]1CC[C@@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587246112 CSKDYOAAUPZIMV-YUMQZZPRSA-N 319.308 2.061 0 1 DEAF COC(=O)c1ccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2n1 586904245 SCKWAAZUZHRAMD-RISCZKNCSA-N 309.325 2.314 0 1 DEAF Cc1ccccc1OCCNC[C@@H](O)COc1ccccc1 169336805 SEUIFGYOBIYPOE-MRXNPFEDSA-N 301.386 2.403 0 1 DEAF C[C@@H]1Oc2ccc(Nc3n[nH]c4cccnc34)cc2N(C)C1=O 1772599040 DCYHZKLIFFCGKM-VIFPVBQESA-N 309.329 2.445 0 1 DEAF O=C(C[C@@H]1NS(=O)(=O)O[C@@H]2CCCC[C@@H]12)c1ccccc1 12472999 PQGYLLIOELUVFT-KCQAQPDRSA-N 309.387 2.051 0 3 DEAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)CCN1 205473668 NUUUULZSGGTOOQ-GFCCVEGCSA-N 321.852 2.258 0 1 DEAF in-vitro O=C1NC(=S)N/C1=C\c1c[nH]c2cc(Br)ccc12 101514062 XNMORAWFBVIOKI-KMKOMSMNSA-N 322.187 2.276 0 1 DEAF Cc1ccc(N2CCN(CCNC(=O)c3ccco3)CC2)cc1 28476269 WPGUJNAMGKLNBD-UHFFFAOYSA-N 313.401 2.140 0 1 DEAF CCNCCNc1n[nH]c(N)c1-c1nc2ccccc2s1 114398124 LPPNBRYRNAIQJJ-UHFFFAOYSA-N 302.407 2.290 0 1 DEAF CCCS(=O)(=O)N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 27417391 JRNCFBNMWGIANC-ZBFHGGJFSA-N 308.447 2.078 0 1 DEAF CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@H](C)[C@@H]3CCC(=O)[C@]31C)OC(=O)[C@@H]2C 2356472325 SLDGZDXXRTZQAQ-RGUHNUMTSA-N 308.374 2.121 0 1 DEAF CC(C)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)cc2)C(=O)O1 40380454 MRSXVLQMXNRDLD-FUIJVIPGSA-N 322.332 2.086 0 1 DEAF C[C@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)C[C@@H]2O)CCC4=O 14829760 SWJBYJJNDIXFSA-IFXJQAMLSA-N 322.316 2.206 0 1 DEAF biogenic COc1ccc2c(c1O)C(=O)C[C@@H]1C(C)(C)CC(=O)[C@@H](O)[C@]21C 14818392 YOJJQHGCGXQVOY-MZMPZRCHSA-N 318.369 2.221 0 1 DEAF biogenic Cc1cc(=O)cc2c3c1[C@@H]1O[C@H]4[C@H]5OC(=O)[C@](CC2)([C@@H]3[C@H]51)[C@H]4C 257523669 QNJIIOHVULPMRL-YNFVOSPCSA-N 310.349 2.016 0 1 DEAF Cc1cc(OCC(=O)n2ncc3ccc(Cl)cc3c2=O)no1 587651977 IAZDUGXTQQNDGH-UHFFFAOYSA-N 319.704 2.066 0 1 DEAF O=C1C[C@@]2(CCCS(=O)(=O)C2)Oc2c1ccc1c2CCCC1 587531437 KEMBFOHXZVDWTN-QGZVFWFLSA-N 320.410 2.478 0 1 DEAF N[C@@H](N=O)c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1 586969103 GOXCRRXXVZPCHC-AWEZNQCLSA-N 315.358 2.212 0 1 DEAF C[C@]1(c2ccc(CO)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962903227 WPSVQSICRGCJTF-FUHWJXTLSA-N 315.344 2.180 0 1 DEAF Oc1ccc(Cc2nnc3ccc(-c4cnccn4)cn23)cc1 200457157 ZBAUFLSBRDRGRS-UHFFFAOYSA-N 303.325 2.483 0 1 DEAF O=c1c(-c2cc(F)cc(F)c2)nc2cncnc2n1C1CC1 4238594 BBELKJVIAIJMCW-UHFFFAOYSA-N 300.268 2.467 0 1 DEAF COCc1cc(O)nc(SCC(=O)c2ccccc2F)n1 100982721 HUEQBLCHRBPXAL-UHFFFAOYSA-N 308.334 2.443 0 1 DEAF CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccs2)NC(=O)N1 103170703 MGDFNBYHCVCIJR-CYBMUJFWSA-N 314.370 2.410 0 1 DEAF CN(C)CCN(C)c1ccnc2nc(N3CCCC3)c(F)cc12 26986407 ITPXOSHZFSAKBH-UHFFFAOYSA-N 317.412 2.367 0 1 DEAF C[C@@H]1C(C(=O)NCCCN)=C[C@]2(C)CC[C@H]3[C@H](C)CC(=O)[C@@]132 2356792731 KCCLORXIQMQLHI-YULBDJFRSA-N 304.434 2.039 0 1 DEAF CC[C@H](C)C=CC=CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1C(=O)[C@@H](C)O 2356800500 RBCFKTXLZIMHEF-BIHUAPLPSA-N 320.429 2.175 0 1 DEAF COc1cc(OC[C@@H]2OC2(C)C)c2ccc(=O)oc2c1OC 14776256 NWSUOOVGFMDIRC-LBPRGKRZSA-N 306.314 2.366 0 1 DEAF biogenic COc1cccc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1 299826783 SUHSYWOYGJRVMU-UHFFFAOYSA-N 323.312 2.320 0 1 DEAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(N)ncc2[nH]1 587116562 HQYRYMFWQFUXSG-UHFFFAOYSA-N 316.674 2.613 0 1 DEAF CC(C)(C)c1noc([C@H]2NCCc3c(C(=O)O)cccc32)n1 963121177 JQWBKNWDPDJTQA-LBPRGKRZSA-N 301.346 2.300 0 1 DEAF COc1ccc(-c2nnc(N(C)C(=O)[C@H]3CCOC3)s2)cc1 5000273 MCDCJWLWBMBRCK-NSHDSACASA-N 319.386 2.213 0 3 DEAF COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)[C@H](O)C2 14642967 MWTVZZZJXLZCEN-RHSMWYFYSA-N 318.325 2.152 0 1 DEAF endogenous,in-man c1cncc(-c2cc3c(CNCC4CCNCC4)[nH]nc3cn2)c1 205249385 IPFDWVVYIDCAND-UHFFFAOYSA-N 322.416 2.109 0 1 DEAF Cc1c(C(=O)Nc2ccc(F)c(F)c2)sc(N)c1C(N)=O 1857558591 KXZNXFYANNQAQJ-UHFFFAOYSA-N 311.313 2.268 0 1 DEAF CC(C)(C)NC(=O)N[C@@H]1CCC[C@@H](NC(=O)NC(C)(C)C)C1 13493778 VHEAYKNXDIRQPZ-VXGBXAGGSA-N 312.458 2.493 0 1 DEAF CC[C@H](C)NC(=O)[C@@]1(C)CCC(=O)N1Cc1ccccc1OC 427065 ZAJBSUSKHYTSOD-SCLBCKFNSA-N 318.417 2.491 0 3 DEAF CCCCCOC(=O)[C@@H](C)ON1C(=O)c2ccccc2C1=O 103166929 CQMYXYFMYFUOMN-LLVKDONJSA-N 305.330 2.336 0 1 DEAF O=C1CC(=O)N(C2Cc3ccccc3C2)C(=O)N1C1CCCC1 101678089 NZYFKJFHWYTTTJ-UHFFFAOYSA-N 312.369 2.277 0 1 DEAF O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(O)cc2)s1 103224323 ZAVXPAHLIMDCCL-YRNVUSSQSA-N 302.380 2.466 0 1 DEAF Cc1cc(C)c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)c(C)c1 28863946 HVJSJHOFRJRHNU-REWJHTLYSA-N 303.358 2.429 0 1 DEAF Cc1nc(N)nc(-c2cc(Cl)cnc2NC2CCOCC2)n1 113151756 GFKWPUGTQVUIEN-UHFFFAOYSA-N 320.784 2.069 0 1 DEAF CCN(C(=O)CN1CCc2conc2CC1)C1CCCCC1 49067950 DKFPJVQUCNQTLS-UHFFFAOYSA-N 305.422 2.256 0 1 DEAF Cc1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)n[nH]1 147846214 LDWMMOZUGSYGBL-UHFFFAOYSA-N 323.356 2.059 0 1 DEAF COc1c(O)cc2c(c1OC)C(=O)[C@H](O)[C@@H](c1ccccc1)O2 96085767 HERMXACAVKAURU-LSDHHAIUSA-N 316.309 2.087 0 1 DEAF in-vitro O=[S@](Cc1nc2c(Br)ccnc2[nH]1)CC1CC1 586959805 QUXRCDYMUXOMHR-KRWDZBQOSA-N 314.208 2.379 0 1 DEAF COCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)no1 587437328 XXEXTNXWDBHPFP-BZNIZROVSA-N 301.298 2.318 0 1 DEAF O=C(O)CS/C=C1\NC(=O)c2c(sc3c2CCCC3)N1 958059170 XNBOVGOQRSIRMQ-WEVVVXLNSA-N 310.400 2.399 0 1 DEAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2nccn2C(F)F)N1 962925615 WKPZRDLDNOABIB-WDEREUQCSA-N 311.263 2.106 0 1 DEAF COc1ccc(-n2nc3c4cnc(OC)cc4[nH]cc-3c2=O)cc1 1772642050 PAQTXWYUYPEPEV-UHFFFAOYSA-N 322.324 2.231 0 1 DEAF COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc2c1CCOC2=O 13490195 XJGFIPURTFEPNE-GHXNOFRVSA-N 310.309 2.229 0 1 DEAF C=CC(C)(C)[C@@H](C(=O)OC)C(=O)OCC(=O)c1ccccc1 15120979 NKLYCTLERCQJKH-AWEZNQCLSA-N 304.342 2.414 0 1 DEAF biogenic COc1cccc(NC(=O)CN(C)C(=O)[C@H]2C[C@@H]3C=C[C@@H]2C3)c1 169355757 RXBPENPWWFCZRN-IOASZLSFSA-N 314.385 2.304 0 1 DEAF N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccc(F)cc3)cn2)C1 1857579369 GUPSFTJGPXXICE-OAHLLOKOSA-N 310.332 2.173 0 1 DEAF O=C(c1cncnc1)N1CCC[C@@H](c2cc3ncccc3[nH]2)C1 1857615434 GMIAKFJZZJGKIV-GFCCVEGCSA-N 307.357 2.373 0 1 DEAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)C(C)C)[C@@H](C1)N2C 2356446574 ADNCMUUXIVQCLS-GBJTYRQASA-N 309.406 2.299 0 1 DEAF O=C(CCCCC/N=c1/c(S)c(O)c1=O)Nc1ccccc1 101063472 OPQJYUGAWLOXAT-GHRIWEEISA-N 318.398 2.017 0 1 DEAF COc1cc(O)cc([C@H](C=Cc2ccc(O)cc2)[C@H](O)CO)c1 2356703781 UODCLUUCDHEHTH-ZWKOTPCHSA-N 316.353 2.257 0 1 DEAF NCCNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12 64658384 LCJVFDHXXXTXAS-UHFFFAOYSA-N 308.341 2.396 0 1 DEAF CO[C@@H]1CCC[C@@H](C)OC(=O)c2c(O)cc(O)cc2CC(=O)C1 15274353 FALVZFIZJLIGBM-QMTHXVAHSA-N 322.357 2.344 0 1 DEAF biogenic O=C(/C=C/c1ccccc1)N1C[C@H]2C(c3cccnc3)=NO[C@H]2C1 74377580 OIKBPSDLGMDPAH-LJFOUZCWSA-N 319.364 2.356 0 3 DEAF O=C(CCCc1ccccc1)NC1=C(Br)COC1=O 40402808 LCFVMZUTQBLISH-UHFFFAOYSA-N 324.174 2.289 0 1 DEAF Cc1c(C(=O)NCCc2ccccc2)[n+](=O)c2ccccc2n1O 49071978 YTCLTIKGMFHQIZ-UHFFFAOYSA-O 324.360 2.074 0 1 DEAF COC(=O)c1ccc2nc(-c3cc(N)nc4ccccc34)[nH]c2n1 587253843 LXLFMQAIFQEVDQ-UHFFFAOYSA-N 319.324 2.542 0 1 DEAF O=C(O)Cn1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657082 SZYVMGPKZSQEPM-UHFFFAOYSA-N 316.263 2.426 0 1 DEAF CCCc1c(O)ccc2c1OC1(CCN(C(N)=O)CC1)CC2=O 587482049 YVSPCVUPHRYHTB-UHFFFAOYSA-N 318.373 2.223 0 1 DEAF COc1ccc(Cc2nc3ccc(C(N)=O)cc3[nH]2)cc1OC 587927794 XUBMRZLMTCFLIT-UHFFFAOYSA-N 311.341 2.270 0 1 DEAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1c(N)nc(N)nc1O 963230451 PLDPJZCNEWDMHZ-QMTHXVAHSA-N 313.405 2.093 0 1 DEAF NCCCNC(=O)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 164792855 MIXVCLBTONMNTK-UHFFFAOYSA-N 312.348 2.448 0 1 DEAF C[C@H]1CCCC[C@@H]1Oc1nc(-c2ccncn2)cc(=O)n1C 205415410 LQBNPNDLQZJJOK-FZMZJTMJSA-N 300.362 2.195 0 1 DEAF CC(=O)Nc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)cc1 4012054 ZFURNLHIJVEJAT-DRABBMOASA-N 314.341 2.106 0 1 DEAF C[C@@H]1O[C@H](OCCCCCCCCCC(=O)O)[C@@H](O)C[C@H]1O 2356345159 KRXDKQWKJIZPMU-FQLMCAECSA-N 318.410 2.065 0 1 DEAF Cc1ccc(C)n1Nc1ccc(N2[C@@H](C)COC[C@@H]2C)nn1 26019378 MSNFFWKEKVQREE-KBPBESRZSA-N 301.394 2.384 0 1 DEAF CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](C)[C@@H]21 84709346 QGKCXGBLQBZVNB-UJCHZGTJSA-N 302.462 2.456 0 1 DEAF Cc1occc1C(=O)N[C@@H](Cc1ccccn1)C1CC(O)C1 230483470 UNGXJRVILHRCAC-PXCJXSSVSA-N 300.358 2.095 0 1 DEAF Oc1nc(O)c2ccc(-c3ccccc3-n3cccn3)nc2n1 587557009 FAOLSAAVMAFAIC-UHFFFAOYSA-N 305.297 2.289 0 1 DEAF Fc1ccc2c(c1)-c1cc(n(C(=S)N3CCOCC3)n1)O2 587876518 QDHRIADOXBCXLP-UHFFFAOYSA-N 305.334 2.260 0 1 DEAF CCOC(=O)[C@@]1(c2ccc[nH]2)CC(=O)c2cc(C)cc(N)c2O1 587396772 PEXSWFMSIQLDPM-KRWDZBQOSA-N 314.341 2.329 0 1 DEAF COc1ccc(C[C@H](C)c2nc3c(O)ncnc3[nH]2)cc1OC 587927365 SXRNHHOYOWHJPW-VIFPVBQESA-N 314.345 2.422 0 1 DEAF COc1ccc2c(c1)CCC=C2Cc1nc2c(O)nc(N)nc2[nH]1 587933960 BQZIHAKLWJEEBW-UHFFFAOYSA-N 323.356 2.222 0 1 DEAF COc1ccc2c(c1)[C@@]1(CSC[C@H]1C(N)=O)N(C(C)C)CC2 962090588 LTYORMWQWFKDDT-DOTOQJQBSA-N 320.458 2.005 0 1 DEAF CC1=C[C@]2(NCCc3c2c(C(C)C)nn3C)C(C(=O)O)=C(C)O1 962923019 XTRCFNQKIZHAAR-KRWDZBQOSA-N 317.389 2.177 0 1 DEAF O=C(CCP(=O)(O)O)N(Cc1ccccc1)c1ccccn1 1772608131 LOUXWTHAVKMGQC-UHFFFAOYSA-N 320.285 2.183 0 1 DEAF C/C=C1\C[C@@](CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O 13805678 HHBHJZWCTGSGPC-JIOITTSWSA-N 312.406 2.472 0 1 DEAF COC(=O)N1C(=O)[C@](c2ccccc2)(C(C)C)N1C(=O)OC 15924752 XTEUDLFCDXLLCT-OAHLLOKOSA-N 306.318 2.130 0 3 DEAF C[C@@H]1CNCCN1c1cc(-c2ccncc2)nc2cnccc12 1857563495 DINNXJLXOCEBGU-CYBMUJFWSA-N 305.385 2.490 0 1 DEAF Nc1nc(-c2cccc(C(=O)O)c2)cn2nc(-c3ccco3)nc12 28523688 FOUVGAYSULDKGF-UHFFFAOYSA-N 321.296 2.332 0 1 DEAF O=C(Cn1c(=O)c2cccn2c2ccccc21)NC1CCCC1 6782205 HLFWMVBPPPRBKD-UHFFFAOYSA-N 309.369 2.313 0 1 DEAF O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 101136228 DZOSFVGASVRXRK-FIQHERPVSA-N 311.259 2.372 0 1 DEAF O=C(C1CC1)N1C[C@H](F)[C@@H](OCc2nc3ccc(F)cc3[nH]2)C1 2356302237 PLCQFBGYYXCZOS-FZMZJTMJSA-N 321.327 2.178 0 1 DEAF O=C1N(Cc2cccnc2)C[C@@H]2CN(Cc3ccccc3)CCN12 2356463974 TXKHMHZKTUFUCQ-SFHVURJKSA-N 322.412 2.204 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CCCN(C1)C2 27750752 ORFRMUFRRDVXRX-MNOVXSKESA-N 323.824 2.145 0 1 DEAF COCCN(CCOC)Cc1coc(-c2ccc(O)cc2)n1 72179923 FUKQJLBCOVPYBV-UHFFFAOYSA-N 306.362 2.142 0 1 DEAF COc1cc(=O)oc(-c2ccc3c(c2OC)OCO3)c1OC 14591343 URLXYTDRGXEAQP-UHFFFAOYSA-N 306.270 2.061 0 1 DEAF biogenic CC(=O)c1ccc(N2C[C@H](Cn3sccc3=O)OC2=O)cc1 45299779 HNHVBMNUJDZNRO-CYBMUJFWSA-N 318.354 2.138 0 1 DEAF CCCCOn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O 98083471 OLNIBSNXJOAFLT-UHFFFAOYSA-N 306.387 2.225 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2cc(O)ccc21 587398546 FDQZFWIZUYPJQY-QGZVFWFLSA-N 310.309 2.096 0 1 DEAF COc1cc2c3c(c1)O[C@H](C1(OC)CCOCC1)[C@@H](C2)C3=O 587454345 SSMFYOKNWWZVEI-LRDDRELGSA-N 304.342 2.007 0 1 DEAF O=C(O)c1ccc2c(c1)CCCc1cc3c(O)nc(O)nc3nc1-2 587561063 MWYVOUZIFQJCQF-UHFFFAOYSA-N 323.308 2.290 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1nc(Cl)cnc1N)[C@@H](C2)C3=O 587422084 PCGLGJMIBKRRFG-RTHLEPHNSA-N 317.732 2.210 0 1 DEAF CN(C)CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 13473136 CZNDSRXWIOPAEE-UHFFFAOYSA-N 323.396 2.044 0 1 DEAF CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C)c2n1 4239169 XHXKBVOYPMTLDK-UHFFFAOYSA-N 315.764 2.110 0 1 DEAF Ic1cncc([C@@H]2C[C@@H]3CC[C@@H]2N3)c1 100056354 IVUVTGPUTWVVQB-DCAQKATOSA-N 300.143 2.294 0 1 DEAF Cn1nc(-c2ccc(Cl)cc2)s/c1=N\[C@@H]1CN2CC[C@@H]1C2 28370758 YPZTUKIIGNIUGR-CPQALAHRSA-N 320.849 2.407 0 1 DEAF CC[C@H](C)C=C(C)[C@@H]1OC(=O)c2c(oc(=O)c(C)c2O)[C@@]1(C)O 2356527185 YBONTDYMZATFHX-TVSBWXCESA-N 322.357 2.393 0 1 DEAF COc1cc(O)c2c(O)c3c(cc2c1OC)C[C@H](C)OC3=O 2356674841 WGFDLIZVKZIQDW-ZETCQYMHSA-N 304.298 2.370 0 1 DEAF CCCCCCN(Cc1ncn[nH]1)[C@H](CC(=O)O)c1c[nH]cn1 28345095 LJCRYCOSJULPOL-CYBMUJFWSA-N 320.397 2.126 0 1 DEAF C[C@@]1(C(=O)NCC2CC2)CCN1C(=O)C1(c2ccccc2)CC1 61930402 QZERSQAQTKDXPA-SFHVURJKSA-N 312.413 2.235 0 3 DEAF CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCOCC1 38540349 YRTXLWSNMNSSQR-UHFFFAOYSA-N 318.377 2.219 0 1 DEAF CS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)cc2O)nc1 1911579570 PIQQMCAXFDJPFZ-UHFFFAOYSA-N 315.354 2.043 0 1 DEAF C[C@H]1CCCCN1c1nc(N2CCOCC2)c2ccncc2n1 49037561 VMBUXIQZOODDFD-ZDUSSCGKSA-N 313.405 2.240 0 1 DEAF CC(C)CCN(C)Cc1cn(C[C@H](O)c2ccccc2)nn1 82157366 YXFXREUVOJNCNN-KRWDZBQOSA-N 302.422 2.490 0 1 DEAF Cc1c(N2CCC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 49756282 WEJOTYGDNXDVAV-UHFFFAOYSA-N 313.357 2.135 0 1 DEAF COc1ccc(Nc2ncc(C)cc2-c2nc(C)nc(N)n2)cn1 95553191 SZCHCSAKGOOKBA-UHFFFAOYSA-N 323.360 2.280 0 1 DEAF FC(F)(F)c1cc(C2CC2)n(Cc2nc3cncnc3[nH]2)n1 587116895 BYKPOUXDJBLQHH-UHFFFAOYSA-N 308.267 2.494 0 1 DEAF CCCCS(=O)(=O)N[C@H](c1nc2cnccc2[nH]1)C(C)C 586933699 WKQQIIPQKXLLKJ-ZDUSSCGKSA-N 310.423 2.375 0 1 DEAF O=C(NCc1nc2cnncc2[nH]1)c1cccc(C(F)(F)F)c1 587110797 CBOGLAJMALNDCM-UHFFFAOYSA-N 321.262 2.302 0 1 DEAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@]5(O)C[C@@]43CO5)[C@@H]1CC(=O)C2 169638149 ONICYSBMOZSVKS-DBZSEJJRSA-N 320.429 2.268 0 1 DEAF NC(=O)Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21 1857604582 FPYFIJOPWVNNBQ-ZHACJKMWSA-N 305.337 2.052 0 1 DEAF CN(C)CCCn1nc(N)c2nc3cc(Cl)ccc3nc21 1861229 UKBWRQMUGFPSPC-UHFFFAOYSA-N 304.785 2.167 0 1 DEAF CC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)O)ccc2N)cc1 29126818 IQCKOYAAISKTFP-UHFFFAOYSA-N 313.313 2.178 0 1 DEAF CC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1 29128656 VCLIJEXQJYQZJP-GFXFGIRVSA-N 317.385 2.245 0 1 DEAF COc1ccc(-c2nnc(-c3cnc4ccccn4c3=O)o2)cc1 103186722 PMPPDJOHWMLOCP-UHFFFAOYSA-N 320.308 2.420 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4Nc1ccc(OC)cc15 2356686210 XAGDMUBPNQGKOC-XZLUIIIWSA-N 322.408 2.349 0 1 DEAF CCC[C@@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 2356774393 WLUFLZKWKCYFBT-HIFRSBDPSA-N 310.390 2.205 0 1 DEAF CC(=O)N[C@@H]1CCN(c2ncc(C)c(NC3CCCCC3)n2)C1 82203247 SMKOWAADIURRPX-OAHLLOKOSA-N 317.437 2.244 0 1 DEAF CN1C[C@H]2CN(c3ccc4c(c3)C(=O)c3cc(N)ccc3-4)C[C@@H]2C1 82149860 GPAWMBTXORTPEY-STQMWFEESA-N 319.408 2.478 0 1 DEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)O)co2)cc1 82072753 LPNCKJRVJWSRDS-CYBMUJFWSA-N 300.314 2.339 0 1 DEAF O=C1N[C@@H](Cc2ccccc2)[C@@H](O)[C@@H](CCc2ccccc2)N1 98082513 FUDUYBXLEUOWMF-SQNIBIBYSA-N 310.397 2.273 0 1 DEAF Cc1csc2ncc(-c3ccnc(N4CCCC4)n3)c(=O)n12 299850217 PTNMPXKRRBPUQZ-UHFFFAOYSA-N 313.386 2.122 0 1 DEAF Fc1cccc(-c2csc(-n3cc(-c4nn[nH]n4)cn3)n2)c1 473135442 IHIHPZBXMJQSBT-UHFFFAOYSA-N 313.321 2.315 0 1 DEAF O=c1nc(N2CCOCC2)oc2c(-c3cccnc3)cccc12 653798040 APSGQGOZBXGRLF-UHFFFAOYSA-N 309.325 2.087 0 1 DEAF COC(=O)CC[C@H](N)c1nc2cccc(OC(F)(F)F)c2[nH]1 587258357 INZAGUDXEAMNJX-ZETCQYMHSA-N 317.267 2.415 0 1 DEAF COCn1cc([C@@H]2c3cc(OC)ccc3CCN2C(C)C)nn1 962096209 XQTMMIALCIEILN-KRWDZBQOSA-N 316.405 2.247 0 1 DEAF C=c1[nH]n(-c2ccccc2)c(=O)/c1=C/c1cc(C)n(C2CC2)c1C 3206060 TXYYYRKQBDRXOC-XDHOZWIPSA-N 319.408 2.158 0 1 DEAF COc1ccc2c(=O)c(/C=C3\SC(=O)N(C)C3=O)coc2c1 1772572186 QVYXOELXGGVCEE-XGICHPGQSA-N 317.322 2.468 0 1 DEAF COc1cc(-c2cnc3ccccn3c2=O)cc(OC)c1OC 1772628262 VMBVDGADOJPRFL-UHFFFAOYSA-N 312.325 2.387 0 1 DEAF COc1cc2c(c3oc(=O)ccc13)[C@H](OC)[C@H](O)C(C)(C)O2 15263495 NACAFQOYZHTCHZ-GJZGRUSLSA-N 306.314 2.021 0 1 DEAF endogenous,in-man O=C(CCn1nnc(-c2cccs2)n1)NCc1cccs1 203474716 OXHGBSASEJPTJP-UHFFFAOYSA-N 319.415 2.170 0 3 DEAF CC(C)(C)OCc1cccc(-c2nc(S(C)(=O)=O)n[nH]2)c1 1857637405 SXXYSODTXPIHMG-UHFFFAOYSA-N 309.391 2.190 0 1 DEAF CCc1nc2c(N3CCNCC3)ccnc2n1Cc1ccccc1 1857746840 YUIHRSJQNBHNBV-UHFFFAOYSA-N 321.428 2.452 0 1 DEAF COc1cccc(C(=O)N2CCC(O)(c3cccnc3)CC2)c1 1347717 RJFYLSLOHBXQIF-UHFFFAOYSA-N 312.369 2.214 0 3 DEAF Cc1nc2n(Cc3c(Cl)cccc3Cl)[nH]nc-2c(=O)n1 103882636 DZOQEDDSVBRWJR-UHFFFAOYSA-N 310.144 2.130 0 3 DEAF CC(C)(C)[C@@H]1C[C@H](O)[C@@H]([C@H](O)C=Cc2ccccc2)C(=O)O1 2356703275 VDEPJOPRTGQGOG-FXUDXRNXSA-N 304.386 2.399 0 1 DEAF CCOC(=O)[C@]1(C)CCCN1C(=O)c1ccc(C(=O)OC)cc1 61907248 MBHHKJYXMIPNPE-KRWDZBQOSA-N 319.357 2.031 0 3 DEAF COc1ccc2[nH]c(CN3CCCC3)c(CCNC(C)=O)c2c1 40865762 VXBVQCXKIVQUEZ-UHFFFAOYSA-N 315.417 2.451 0 1 DEAF N=C(N)c1ccc(COc2ccc(C(=N)N)cc2Cl)cc1 96910539 ZYJBQYZMEJCOIY-UHFFFAOYSA-N 302.765 2.487 0 1 DEAF O=C(C[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1)c1ccco1 96915242 MZAVFKCXAKUTRT-LSDHHAIUSA-N 313.353 2.057 0 1 DEAF CC[C@H](C)NC(=O)c1nc(-c2ccc(OC)cc2)cnc1N 473107032 ZYNZRJSMTSVSJO-JTQLQIEISA-N 300.362 2.263 0 1 DEAF O=C1/C(=C\c2ccc(O)nc2)NC(=S)N1Cc1ccccc1 474609778 UXRBXHOMRIBNBI-MDWZMJQESA-N 311.366 2.045 0 1 DEAF C=CC(=O)Nc1ccc(-c2nc3nc(N)nc(Cl)c3[nH]2)cc1 587244165 MOPADTICPIXQHT-UHFFFAOYSA-N 314.736 2.380 0 1 DEAF COC(=O)C[C@H](C)Cc1nc2ccc(C(=O)OC)c(OC)c2[nH]1 587785402 OCLRYDVNRJZURB-SECBINFHSA-N 320.345 2.100 0 1 DEAF COc1ccc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2c1 586930895 JWABADLDLJVMGB-UHFFFAOYSA-N 321.358 2.082 0 1 DEAF O=C(c1ccc2nccn2c1)n1ncc2ccc(Cl)cc2c1=O 587654582 LZVGQHXNBVIWMF-UHFFFAOYSA-N 324.727 2.386 0 1 DEAF O=Cc1cc(Br)cc(-c2nc3c(O)ncnc3[nH]2)c1 586982909 RUKJVHGDDZMYMZ-UHFFFAOYSA-N 319.118 2.301 0 1 DEAF COC(=O)c1[nH]c2cccc(F)c2c1C(=O)c1cnn(C)c1 587634880 AMSULVIHQJEMFE-UHFFFAOYSA-N 301.277 2.058 0 1 DEAF CCOC(=O)[C@@]1(CC(C)C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962899075 QGRTYKMIMGTRJE-YOEHRIQHSA-N 323.364 2.229 0 1 DEAF O[C@](Cc1ccccn1)(Cn1cncn1)c1ccc(F)cc1F 5940646 VFIFNMAQGVZPFW-MRXNPFEDSA-N 316.311 2.082 0 1 DEAF O=C(OCc1cn(Cc2ccc(F)cc2F)nn1)N1CCCC1 203463259 UMMQWXUBRSLODN-UHFFFAOYSA-N 322.315 2.337 0 3 DEAF COc1ccc(CN[C@@H]2[C@H](c3ccccc3)C[C@H](O)[C@H]2O)cc1 2356347907 RERGMTNJEIURDY-INDMIFKZSA-N 313.397 2.063 0 1 DEAF C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(c3ccc4ccccc4c3)C[C@@H]12 26725690 HBCGUNKESUEQFW-VFVAKGGASA-N 323.348 2.247 0 1 DEAF CCC(=O)N1CC[C@]1(C)C(=O)Nc1cc(OC)ccc1OC 61908830 TYZPPRPRCWKYFS-MRXNPFEDSA-N 306.362 2.043 0 3 DEAF Cc1cc(N2CCNC[C@@H]2C)ccc1N1C[C@H](C)O[C@H](C)C1 199269564 GAGDEXIMFAUHPR-HRCADAONSA-N 303.450 2.407 0 3 DEAF CCOc1ccccc1[C@H](C(=O)O)N(C)Cc1cc(C)[nH]n1 95365662 XRXUIBYWDIYKHL-OAHLLOKOSA-N 303.362 2.375 0 1 DEAF Clc1ccc(CN2CCN(C3=NCCN3)CC2)cc1Cl 230567783 WBCVJSUFNMLANH-UHFFFAOYSA-N 313.232 2.070 0 1 DEAF COc1ccccc1CC(=O)c1nc2nc(Cl)c[nH]c-2n1 587932724 ZBHVBBPZEFZKPF-UHFFFAOYSA-N 302.721 2.392 0 1 DEAF Cn1nc(C(=O)O)c2c1Cc1c(nc3cccc4c3c1CC4)C2 587210479 CPTUHUSPVVCJFS-UHFFFAOYSA-N 305.337 2.260 0 1 DEAF CCOC(=O)/C=C1\C[C@H](C(=O)OCC)Oc2c(OC)cccc21 13813920 KBTGWBWSLXJFIT-PLSXKVAHSA-N 320.341 2.356 0 3 DEAF O=C(NCCn1ccc(-c2ccc(F)cc2)n1)N1CCCC1 1857570068 IWJDIQIAINBLEN-UHFFFAOYSA-N 302.353 2.495 0 1 DEAF CCOC(=O)CC(=O)Nc1cc(Nc2ccc(F)cc2)ncn1 1857651417 ASXSVHGFPOSLKW-UHFFFAOYSA-N 318.308 2.251 0 1 DEAF CC(C)CCNC(=O)CCS(=O)(=O)Cc1ccccc1F 2966585 IKIPNVAQNVWNJQ-UHFFFAOYSA-N 315.410 2.293 0 1 DEAF COc1cccc(-c2nnc(N(C)C(=O)c3ccno3)s2)c1 4410475 MEOBVDKBNAVXCV-UHFFFAOYSA-N 316.342 2.478 0 3 DEAF c1ccc(COc2cccc(OCCCc3nnn[nH]3)c2)nc1 28218041 YMVLJKIYTQYDID-UHFFFAOYSA-N 311.345 2.185 0 1 DEAF CCCCN1Cc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1=O 104305208 LYDHPCCGXZZPIB-UHFFFAOYSA-N 322.368 2.446 0 3 DEAF Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3ccc(Cl)cc3c2n1 73156203 PBVFJBBINVIEIG-IUCAKERBSA-N 315.764 2.162 0 1 DEAF c1ncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1 96271430 QIPFIVOJRVNJGF-UHFFFAOYSA-N 307.313 2.274 0 1 DEAF N=c1[nH]c2nc(C3(c4ccccc4O)CC3)nc-2c(Cl)[nH]1 586897281 YPGRETHIHQKCJC-UHFFFAOYSA-N 301.737 2.156 0 1 DEAF NC(=O)NCCC[C@H](N)c1nc2ccc(C(F)(F)F)cc2[nH]1 587260183 SIUCAGRLQHCUJI-QMMMGPOBSA-N 315.299 2.030 0 1 DEAF COC(=O)c1ccnc2[nH]c(CCc3ccc(C)c(N)c3)nc12 587250071 GFPVHRQGGFBYMB-UHFFFAOYSA-N 310.357 2.420 0 1 DEAF Cc1c(NC(N)=O)cccc1-c1nc2ccc(C(=N)N)cc2[nH]1 587239819 OPPCGRJPDVSENU-UHFFFAOYSA-N 308.345 2.313 0 1 DEAF Oc1nc(O)c2cc3c(nc2n1)CC[C@H](NCc1ccccc1)C3 587555280 PEGWCABSCFZRRV-ZDUSSCGKSA-N 322.368 2.083 0 1 DEAF CN(C)S(=O)(=O)CCc1nc2cccc(C(C)(C)C)c2[nH]1 586931578 GDHYUHOUIAAUFJ-UHFFFAOYSA-N 309.435 2.294 0 1 DEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C[C@H](C)O 587868431 LEXZFSKFICCBBO-QMMMGPOBSA-N 301.268 2.353 0 1 DEAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(C)nc2[nH]1 587231386 NWDPMNRAESUKRZ-QWHCGFSZSA-N 316.405 2.303 0 1 DEAF Nc1ccnc2[nH]c([C@H]3CS[C@H](Cc4ccccc4)N3)nc12 587038546 AMGFXILWUMIZFD-CHWSQXEVSA-N 311.414 2.486 0 1 DEAF N=c1[nH]c2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)nc-2c(Cl)[nH]1 587969395 OTAICLUDYRVRCU-HQIFVSRFSA-N 317.780 2.017 0 1 DEAF Cc1ccc(O)c(C(=O)c2coc(=N)c(C(=O)NC(C)C)c2)c1 5862060 IUBSYTSBYQXMHG-UHFFFAOYSA-N 314.341 2.142 0 3 DEAF CC[C@H]1CCC(=O)N1CC(=O)NCCCN1[C@@H](C)CCC[C@H]1C 27752801 SIRLKKACYJYWPS-XHSDSOJGSA-N 323.481 2.157 0 1 DEAF C/C=C1/C[C@H]2[C@H](OC)Nc3cc(OC)c(OC)cc3C(=O)N2C1 27434414 DTARYDCAZYTQPA-ZVVNBSOFSA-N 318.373 2.263 0 1 DEAF CCC[C@@H](OC(C)=O)C1=C(Br)[C@](C)(OC)OC1=O 13379606 KZVSYNZEHWQHJE-PRHODGIISA-N 321.167 2.287 0 1 DEAF biogenic CC(=O)O[C@@H]1C[C@@H]2C(=O)[C@H](C)C[C@]34C2=CCCN3CCC[C@H]14 238751374 QGKKHEMGNWFUNZ-UMEICKAESA-N 303.402 2.328 0 1 DEAF COC(=O)c1ccnc2nc(-c3n[nH]c4c(F)cccc34)[nH]c12 587177364 GAYZZUJKWAMQDV-UHFFFAOYSA-N 311.276 2.427 0 1 DEAF COCCN1C(=O)C[C@]2(C=C1C)NCCc1c2sc(C)c1C 963014302 USFNZFLWALCUHJ-KRWDZBQOSA-N 320.458 2.488 0 1 DEAF CC(C)CNC(=O)OCc1cn(Cc2cccc(F)c2)nn1 203462191 KWGXTSMANDFCPJ-UHFFFAOYSA-N 306.341 2.348 0 3 DEAF Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2ncc[nH]2)n1 203005595 QLZDJSZWNLYOLI-UHFFFAOYSA-N 310.365 2.464 0 1 DEAF CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccccc3)C[C@@H]1N2C 101660811 DLIFIQGFJYIOIZ-FZKCQIBNSA-N 303.358 2.010 0 1 DEAF Cn1cnc2cc(-c3ccc(F)nc3)nc(NC3CC3)c2c1=O 115624327 LCSBULYWEPHTSO-UHFFFAOYSA-N 311.320 2.104 0 1 DEAF Nc1nn2cccnc2c1-c1cc(NCc2ccccc2)ncn1 45257001 SQORTIXACHFWII-UHFFFAOYSA-N 317.356 2.381 0 1 DEAF CN[C@@H](c1cccnc1)c1nc2ccc(Br)nc2[nH]1 587225984 ZUVHNWDAMGUPAV-NSHDSACASA-N 318.178 2.424 0 1 DEAF COC(=O)c1cc2nc(CCc3scnc3C)[nH]c2cn1 587028652 YNVBCFDEJCWNPU-UHFFFAOYSA-N 302.359 2.295 0 1 DEAF CS(=O)(=O)Nc1ccc(-c2nc3c(O)cccc3[nH]2)cc1 586950108 ALJQWCXAABXOLA-UHFFFAOYSA-N 303.343 2.307 0 1 DEAF COC(=O)c1ccc2nc([C@H](N)Cc3cscn3)[nH]c2c1 587029156 IYXGRUHOFASEPW-SNVBAGLBSA-N 302.359 2.049 0 1 DEAF O=C1C[S@](=O)[C@@]23c4cc5ccccc5n4CC[C@@H]2CCCN13 5582908 JRJNKCMPFWGBFE-OIAISFKWSA-N 314.410 2.199 0 1 DEAF O=C1N=C2Nc3ccccc3C(=O)N2/C1=C/c1ccc(O)cc1 5823131 WBUUDUJCMJZLCM-NTEUORMPSA-N 305.293 2.197 0 1 DEAF O=S1(=O)CCOCCCN1Cc1cccc(C(F)(F)F)c1 15935032 PKPHJPHNPUPWDP-UHFFFAOYSA-N 323.336 2.258 0 3 DEAF COc1ccccc1-c1onc(C(C)(C)C)c1C(=O)NCCO 2483903 IMDNUSPMAXNORJ-UHFFFAOYSA-N 318.373 2.370 0 1 DEAF CCOC(=O)[C@@H](CCSC)Nc1ncnc2onc(C)c12 20941913 PDPBAAJWVPDLBN-SECBINFHSA-N 310.379 2.023 0 1 DEAF Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1ccccc1)O2 64513870 HDEMWSJTNCFIGR-DOTOQJQBSA-N 300.310 2.392 0 1 DEAF COc1cc2c(c(O)c1OC)[C@@]13CC[C@H](OC)C[C@H]1N(CC3)C2 14439550 XQFCONVZHYBBOH-WPKBUWHJSA-N 319.401 2.434 0 1 DEAF biogenic COc1cc2c(cc1O)C(=O)O[C@@H]1CC=C3CCN(C)[C@H]3[C@@H]21 14583809 VLDOBKJPRUQEEC-VNQPRFMTSA-N 301.342 2.058 0 1 DEAF biogenic O=c1ccc(C(F)(F)F)cn1Cc1ccccc1NCCO 73298711 TUEOKAUVWSUGTM-UHFFFAOYSA-N 312.291 2.320 0 1 DEAF CCCN1C[C@H]2C(=O)CC[C@@H]1CN2Cc1ccc(OC)cc1 40892266 VXAKKTBGYHRHTJ-WBVHZDCISA-N 302.418 2.323 0 1 DEAF CC1=C(C(=O)OC(C)C)[C@H](c2ccsc2)N2NC=NC2=N1 653735525 DVHQDGGSQYSMJK-LBPRGKRZSA-N 304.375 2.233 0 1 DEAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2ncc[nH]c-2n1 587233474 QFXUERRVTNESHC-UWVGGRQHSA-N 303.366 2.465 0 1 DEAF COc1cc(C2(c3nc4c(O)nc(O)nc4[nH]3)CC2)ccc1C 587926955 LXKONXSAYUHREU-UHFFFAOYSA-N 312.329 2.161 0 1 DEAF N[C@]1(c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)CCOC1 587248294 LXIRGLPCZKMBBS-GOSISDBHSA-N 307.353 2.368 0 1 DEAF O=C(O)c1cc(F)cc2nc([C@H](O)c3cccc(O)c3)[nH]c12 586888926 DNPHHLJDPGSQPY-CYBMUJFWSA-N 302.261 2.188 0 1 DEAF O=C(O)C[C@@H](O)Cc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586886579 BNBKJXBKADMWPY-LURJTMIESA-N 306.215 2.099 0 1 DEAF O=c1nc(-c2c[nH]c3ncccc23)nc(NC2CCCCC2)[nH]1 101473272 KIKJFRFHYBSNPJ-UHFFFAOYSA-N 310.361 2.453 0 1 DEAF CCOC(=O)N1C(=O)[C@@H](CC)[C@@H]1Oc1ccc(C(=O)O)cc1 27630416 OLAOLAIUHCCEIE-YPMHNXCESA-N 307.302 2.115 0 1 DEAF Oc1ccccc1N1CCN(CCOC[C@@H]2CCCCO2)CC1 20598286 LXPWJWQZQKYSOJ-INIZCTEOSA-N 320.433 2.100 0 1 DEAF CO[C@@H]1C=CC2=CCN3CCc4cc5c(cc4[C@]23C1)OCCO5 2356669024 KPFYWAWKFAGWJV-BEFAXECRSA-N 311.381 2.426 0 1 DEAF Nc1ncc(-c2cccs2)nc1N1CCC(C(=O)O)CC1 64447630 ZMYDVMMPXVPFBD-UHFFFAOYSA-N 304.375 2.088 0 1 DEAF CC(=O)O[C@@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H](C)[C@@H]1O 13486114 KNICLZOLCPFMLS-HSUJKARSSA-N 304.342 2.022 0 1 DEAF biogenic Cn1cncc1C(=O)C[C@@H]1C(=O)CCC(=O)Nc2ccccc21 238732676 NJTOLJLBZQDUHY-LBPRGKRZSA-N 311.341 2.078 0 1 DEAF Cc1cncc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c12 586952568 IJHDRDHCEKZDMS-UHFFFAOYSA-N 322.434 2.264 0 1 DEAF CCOC(=O)c1ccc2c(c1)N(CC)C(=O)/C(=C\CC(=O)O)N2 957698460 XZMFAXYDNDBPQO-KPKJPENVSA-N 318.329 2.000 0 1 DEAF O=C1c2ccccc2C2=NC(=S)N[C@@H](c3cccc(CO)c3)[C@H]12 169726063 JYJNNRRYVHDWRB-GJZGRUSLSA-N 322.389 2.410 0 1 DEAF O=C(N[C@H]1CC[C@H](O)CC1)c1cc(Oc2cccnc2)ccn1 167370770 ILOYVZADDSOBFT-BETUJISGSA-N 313.357 2.302 0 1 DEAF O=C(/C=C/c1ccccc1)NC[C@H](O)c1ccc2c(c1)OCO2 1857635567 CZFJUSZCHOUHMK-PPYMECGQSA-N 311.337 2.278 0 1 DEAF Nc1nc[n+](Cc2ccccc2)c2ncn(Cc3ccccc3)c12 1622527 NXWCYDUICZFSIQ-UHFFFAOYSA-O 316.388 2.398 0 1 DEAF CCCCCCN(CCO)c1ccc2[nH]c(=O)c(C)nc2n1 2499605 QUBDBZMENSFBNV-UHFFFAOYSA-N 304.394 2.006 0 1 DEAF O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 29126971 DZOSFVGASVRXRK-IWDIQUIJSA-N 311.259 2.372 0 1 DEAF CC(=O)OCC1=C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@@H](O)CC(C)=CCC1 2356524420 DEIQFRYIZZVEMA-MEYUZBJRSA-N 308.374 2.145 0 1 DEAF C[C@]12CC[C@@]3(O)[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1[C@H](O)CC2=O 2356700772 YVGXBEOWQKYMHO-AYGYRYMFSA-N 320.429 2.253 0 1 DEAF O=C(c1cccc(F)c1)N1C[C@H]2ON=C(c3cccnc3)[C@H]2C1 74378553 WJZODOHHFKWKEW-LSDHHAIUSA-N 311.316 2.096 0 3 DEAF COc1ccc(C[C@@]2(O)COc3cc(OC)ccc3[C@H]2O)cc1 14444043 QDPLHGPYMRPACW-QZTJIDSGSA-N 316.353 2.103 0 1 DEAF biogenic N[C@H]1CCN(c2cc(Cl)ccc2/C=C2\SC(=O)NC2=O)C1 84652526 NLQUZLBPOZVPHA-IUIMMGEKSA-N 323.805 2.201 0 1 DEAF C[C@H]1[C@@H]2Cc3ccc(C(N)=O)c(N)c3[C@@]1(C)CCN2CC1CC1 40955268 MUEWNLFTXXPHJW-LLJZQGTPSA-N 313.445 2.302 0 1 DEAF CC(C)n1c(=O)c(NCc2ccccc2)c2n(c1=O)[C@@H](C)CN2 82211353 KUSGLCIMLIWXJZ-LBPRGKRZSA-N 314.389 2.190 0 1 DEAF C=C(c1ccccc1OC[C@@H](O)CNC(C)C)n1ccnc1 40503751 YBXHNEDYXDOPAQ-HNNXBMFYSA-N 301.390 2.140 0 1 DEAF COc1cc(OC)c2ccc(=O)oc2c1C[C@@H](OC)C(C)(C)O 238746913 WANTXYLWXFDIRL-CQSZACIVSA-N 322.357 2.139 0 1 DEAF O=C1NCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21 299871782 ZGDKLIRAIPCTLW-UHFFFAOYSA-N 307.353 2.383 0 1 DEAF C[C@H](Cc1nc2c(F)cnc(Br)c2[nH]1)N(C)C 587192564 VQFZGPPRZYTRBA-ZCFIWIBFSA-N 301.163 2.352 0 1 DEAF COC(=O)[C@H]1CCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587444151 RYJYMWJYVRHEBI-QFSBIZTOSA-N 302.326 2.155 0 1 DEAF COc1cncc(N)c1-c1nc2cc3c(cc2[nH]1)OCCCO3 587254929 YYFSKUUVUFMTNI-UHFFFAOYSA-N 312.329 2.377 0 1 DEAF C=CN1CC[C@@H]([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587438946 SCYLCASRRASBBK-SNUQEOBHSA-N 313.353 2.193 0 1 DEAF O=C(Cc1ccc(Cl)cc1)c1nc2c(O)nc(S)nc2[nH]1 587069832 LIKGHHJZQFQBAW-UHFFFAOYSA-N 320.761 2.426 0 1 DEAF CCOC(=O)C(CC)(CC)c1ccc2c(O)nc(O)nc2n1 587560075 WOXOHWXBBHPGBV-UHFFFAOYSA-N 305.334 2.057 0 1 DEAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 587783985 CDJPKEJHCIMKHO-WDEREUQCSA-N 310.313 2.002 0 1 DEAF CC1=C[C@@]2(NCCc3c(C)ccnc32)C(C(=O)O)=CN1C1CC1 963064723 CGWHWQFOFLRHPN-GOSISDBHSA-N 311.385 2.081 0 1 DEAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2c(F)cncc2F)N1 962892996 HVLRCUZYHFLNSV-GXTWGEPZSA-N 308.259 2.187 0 1 DEAF CC(=O)NC[C@@H]1CN(c2ccc(C(C)=O)c(Cl)c2)C(=O)O1 11524848 CQEMOVLXFQIJNK-LLVKDONJSA-N 310.737 2.004 0 1 DEAF CCCN1Cc2c(N3CCN(C)CC3)nc3ccccc3c2C1=O 13644236 BSFUWPZJRYENIV-UHFFFAOYSA-N 324.428 2.352 0 1 DEAF COc1c(O)cc2c(c1O)C(=O)[C@H]([C@H](O)c1ccccc1)CO2 14758448 HQZPRVYXHWQSHG-IINYFYTJSA-N 316.309 2.031 0 1 DEAF biogenic CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCCC3)cc21 169366327 UENDVPYVENRDEZ-UHFFFAOYSA-N 319.336 2.002 0 1 DEAF NCCC[C@H](N)CNC(=O)C(c1ccccc1)c1ccccc1 1857557225 XVRZHIIRCOGHDA-KRWDZBQOSA-N 311.429 2.001 0 1 DEAF CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccc(C)cc1C2=O 6071313 XGEYISXXUDLBFX-UHFFFAOYSA-N 315.350 2.331 0 1 DEAF C[C@]1(CO)C(=O)C[C@]2(C)[C@@H]1CC[C@]1(CO)c3cocc3CC[C@H]21 2356825327 HCCYBSBHVCBOTO-KFXXHRTLSA-N 318.413 2.460 0 1 DEAF CC(C)(C)OC(=O)Cc1nnc(-c2nc3ccccc3[nH]2)o1 36379038 XDXBGGXORPPJCQ-UHFFFAOYSA-N 300.318 2.497 0 1 DEAF O=C(NC(=S)Nc1nc2ccccc2s1)N1CCOCC1 49070175 PKMAFCVWRWPEKB-UHFFFAOYSA-N 322.415 2.035 0 1 DEAF Cc1ccn2c(=O)c(NC(=O)OCc3ccccn3)cnc2c1 95572666 WXAXQWHOOWRJGY-UHFFFAOYSA-N 310.313 2.147 0 1 DEAF CC(C)n1c(=O)ccc2cnc(N[C@H]3CC[C@H](N)CC3)nc21 473123338 VHNVLLBWEGOZMB-JOCQHMNTSA-N 301.394 2.054 0 1 DEAF c1cc(CN2CCO[C@@H]3[C@@H](OCCN4CCCC4)CC[C@@H]32)co1 299843771 XWRCJFTVSNUEPF-BZSNNMDCSA-N 320.433 2.124 0 1 DEAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cncnc2[nH]1 586962709 GTDCSCITUNJCKO-SECBINFHSA-N 302.363 2.400 0 1 DEAF Nc1cccc(C(=O)O)c1-c1nc2cc(F)cc(C(=O)O)c2[nH]1 587248049 AWTOILSYQFRVCW-UHFFFAOYSA-N 315.260 2.348 0 1 DEAF CCOCCOCc1nc2ccc(Br)nc2[nH]1 587779294 YKPSCPXTKYNCJS-UHFFFAOYSA-N 300.156 2.274 0 1 DEAF CC(C)N1CCC(c2nc3ccc(F)c(C(N)=O)c3[nH]2)CC1 1857598045 QCYNDTNOVLVWCP-UHFFFAOYSA-N 304.369 2.389 0 1 DEAF CCC(=O)N1c2ccc(S(=O)(=O)N[C@H](C)CC)cc2C[C@@H]1C 428919 ZFBGPLMNZWFBHF-NEPJUHHUSA-N 324.446 2.451 0 1 DEAF Cc1cnc2c(NCCN)nc3cc(-c4cnc[nH]4)sc3n12 53199440 ACZRNMYFSPQJHN-UHFFFAOYSA-N 313.390 2.013 0 1 DEAF O=C(Nc1nccs1)c1ccc2cc3n(c2c1)CCNC3=O 29126050 RWBKCLCZIDTJJQ-UHFFFAOYSA-N 312.354 2.094 0 1 DEAF CC[C@@H](CNCC(=O)O)Oc1ccc(Br)cc1 71333318 JHXDCJPBNJFHNK-JTQLQIEISA-N 302.168 2.281 0 1 DEAF COc1c2c3c(c4c1OCO4)-c1ccccc1[C@H](O)[C@@H]3NCC2 15265645 INJOIUDEEULGCE-CABCVRRESA-N 311.337 2.325 0 1 DEAF biogenic O=c1c2ccccc2nc2n1C[C@H](O)c1c-2[nH]c2cccc(O)c12 95099649 KNCUCEUPJILQBH-ZDUSSCGKSA-N 319.320 2.297 0 1 DEAF biogenic,in-vitro CC(=O)OCC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1 238783497 MJJPDVCYFCKGNZ-UHFFFAOYSA-N 316.309 2.231 0 1 DEAF CN(c1cncnc1)c1ccnc(C(=O)Cc2ccccn2)c1 96178170 GZPJDRLCSBCKQT-UHFFFAOYSA-N 305.341 2.460 0 1 DEAF COC(=O)c1ccnc2[nH]c([C@@H](C)n3cc(Cl)cn3)nc12 587081847 HLMHGNRAFWWWNZ-SSDOTTSWSA-N 305.725 2.204 0 1 DEAF O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cc1Cl 13685380 OVDOJZCEUBVOSV-UHFFFAOYSA-N 304.689 2.156 0 1 DEAF COCCOC1CCN(c2nncc(-c3ccc(C)o3)n2)CC1 12372736 XDASTFOXRUUNDM-UHFFFAOYSA-N 318.377 2.072 0 1 DEAF COc1ccc2[nH]c(=O)c(-c3nnn(-c4ccccc4)n3)cc2c1 15962562 BRQSSRYJDNXMHF-UHFFFAOYSA-N 319.324 2.179 0 1 DEAF Cc1ccccc1OC[C@H](O)CNCCOc1ccccc1 169325316 JPQRNDBVCYXAIM-MRXNPFEDSA-N 301.386 2.403 0 1 DEAF COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)cnn1C 1857539610 RPUNCBUJNMVQOD-UHFFFAOYSA-N 317.389 2.362 0 1 DEAF Cn1cc(-n2ccc3c(Oc4cc(CN)ncn4)cccc32)cn1 1857589124 RZZZJBFXFJKFLU-UHFFFAOYSA-N 320.356 2.405 0 1 DEAF Cn1cc(C(=O)N2C[C@H]3C[C@@H](Oc4ccccc4)C[C@H]3C2)cn1 1857616305 TUFLQUYBVOREOW-XOIINTDNSA-N 311.385 2.350 0 1 DEAF CS(=O)(=O)NCCc1cccc(-c2cccc(C(=O)O)c2)c1 1857748324 SNVNJURQLYTVBR-UHFFFAOYSA-N 319.382 2.144 0 1 DEAF CC(=O)O[C@@H]1CC=C2CC(=O)[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@@]21C 2356383929 FIJRDFAJYORCOE-FWQYLOIFSA-N 306.358 2.185 0 1 DEAF COC(=O)[C@H]1C(=O)c2c([nH]c3c2C(=O)c2ccccc2-3)C[C@@H]1C 6495294 UPIALNJHXLIBKU-QPUJVOFHSA-N 309.321 2.390 0 1 DEAF O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CCNC3=O 29125342 YMFJIJWPXNXALF-UHFFFAOYSA-N 306.325 2.032 0 1 DEAF CO[C@@H]1C=C[C@@H]2C=CN3C[C@@H](O)c4cc5c(cc4[C@]23C1)OCO5 2356531598 FXRJGVXSWOZORB-AOFRTTMKSA-N 313.353 2.078 0 1 DEAF CCN1CCC[C@H]1CNC(=O)c1c(C)c(C)cc(O)c1OC 64447503 WRNAXPBXLHSIHF-ZDUSSCGKSA-N 306.406 2.232 0 1 DEAF C[C@@H]1O[C@@H](OCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O 219955354 KRXDKQWKJIZPMU-DSJMHWKBSA-N 318.410 2.065 0 1 DEAF in-vitro COC(=O)c1cc2nc(-c3cc(F)cc(F)c3O)[nH]c2cn1 587134026 IGVYXDSSBSUQIO-UHFFFAOYSA-N 305.240 2.395 0 1 DEAF O=C(O)c1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2c1 586924120 HXRASOJDSPSGFD-UHFFFAOYSA-N 308.359 2.119 0 1 DEAF O=S(=O)(/C=C/c1nc2nc(Cl)c[nH]c-2n1)c1ccccc1 586924181 KHDVAZJNDBVCBG-VOTSOKGWSA-N 320.761 2.403 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1ccccc1C(N)=O)[C@@H](C2)C3=O 587426951 BNRNHYZUPRGKAG-GUYCJALGSA-N 309.321 2.283 0 1 DEAF Cc1cc2nc(-c3ccc(S(=O)(=O)N(C)C)o3)[nH]c2c(C)n1 586930476 FHNGKFYCLDEUSV-UHFFFAOYSA-N 320.374 2.085 0 1 DEAF C[C@]1(C2(O)CCCCC2)N[C@H](C(=O)O)Cc2cccc(F)c21 962900492 RDJZVLKDGZREJP-BBRMVZONSA-N 307.365 2.335 0 1 DEAF O=C1C[S@](=O)[C@]23c4cc5ccccc5n4CC[C@@H]2CCCN13 5582905 JRJNKCMPFWGBFE-YOKWENHESA-N 314.410 2.199 0 1 DEAF CCCCn1nnnc1[C@]1(C)CCC(=O)N1Cc1ccco1 169304350 JIYPRLMZOYICTF-HNNXBMFYSA-N 303.366 2.104 0 3 DEAF COc1ccccc1OC[C@@H](O)CNCCOc1ccccc1 169331721 YUHKLDNEAAQEHW-HNNXBMFYSA-N 317.385 2.104 0 1 DEAF Clc1ccc(-c2n[nH]c(CNCC3CCNCC3)n2)cc1 1857651940 FWTLTMJAKYLVOM-UHFFFAOYSA-N 305.813 2.214 0 1 DEAF Nc1nc2c([C@@H](CCO)c3cccc(Cl)c3)c[nH]c2c(=O)[nH]1 27203559 ZKNDJBRLXZZYRL-JTQLQIEISA-N 318.764 2.001 0 1 DEAF Cc1ccc2c(c1)C[C@H](C(=O)O)N2C(=O)[C@H](C)C[C@@H](C)C(=O)O 28263968 NPQDICLNLGQFLG-JTNHKYCSSA-N 319.357 2.084 0 1 DEAF C[C@H]1CN2C(=O)c3[nH]cnc3N(Cc3ccc(Cl)cc3)C2=N1 28218473 PGBTWWOQUDVMOH-VIFPVBQESA-N 315.764 2.284 0 1 DEAF COc1cc2c(cc1O)CN1CC[C@@]23C=C[C@H](OC(C)=O)C[C@H]13 2356631118 PYDMGSCBOZAZJX-KKXDTOCCSA-N 315.369 2.118 0 1 DEAF COC(=O)c1cc(OCC2=C[C@H](OC)CC=C2OC)ccc1O 27331173 KGBUGQNGTLMMHA-GFCCVEGCSA-N 320.341 2.433 0 1 DEAF CCOCCn1c(N2CCN(CC)CC2)nc2ccccc21 33891193 LJZULGTXNLQGEB-UHFFFAOYSA-N 302.422 2.215 0 1 DEAF O=C(O)CCCCCC[C@@H](O)[C@@H](O)CCCCCCCO 33820355 QYFKWJDDTDCJRS-LSDHHAIUSA-N 304.427 2.466 0 1 DEAF CC(=O)Oc1ccc([C@@H]2NC(=O)c3c(C)cc(C)nc3N2)cc1 40896312 YMQIUTQCSMRRBV-HNNXBMFYSA-N 311.341 2.478 0 1 DEAF CCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2N)nn1C 40952308 ZLSRLYJPFMPTJW-UHFFFAOYSA-N 307.737 2.063 0 1 DEAF COc1c(O)cc2oc(-c3ccc(O)cc3O)cc(=O)c2c1O 14644375 LTGGPVAJHXQJDN-UHFFFAOYSA-N 316.265 2.291 0 1 DEAF biogenic COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@H]1CN2C 253633405 KAVKRBZLNSOOJY-IMSIIYSGSA-N 323.824 2.143 0 1 DEAF COC(=O)c1ccc(-c2nc3nc(O)nc(O)c3cc2C)cc1 587559143 FTQXULSFTJZHKN-UHFFFAOYSA-N 311.297 2.198 0 1 DEAF COc1cc2c(cc1OC)[C@H](c1ccc(O)nn1)N(C)[C@@H](C)C2 962577278 YAKGQLGYETWWCQ-DYZYQPBXSA-N 315.373 2.165 0 1 DEAF COc1ccc(OC)c(Cn2cnc3c(Cl)nc(N)nc32)c1 14974546 MSMBZABZXOSCFF-UHFFFAOYSA-N 319.752 2.127 0 1 DEAF COc1c(C)ncc(Cn2cnc3c(Cl)nc(N)nc32)c1C 14974580 JDPCJGZBFZJXTQ-UHFFFAOYSA-N 318.768 2.131 0 1 DEAF CN1C2=N[C@H]3C=CC=C[C@@H]3C2=C(NCCCN)c2ccccc21 103159119 HBJXIOLROYQESO-ZFWWWQNUSA-N 306.413 2.309 0 1 DEAF CC[C@@H]1CCC(=O)N1CC(=O)NCCCN1[C@@H](C)CCC[C@H]1C 27752793 SIRLKKACYJYWPS-OWCLPIDISA-N 323.481 2.157 0 1 DEAF COc1cc2c(cc1O)CN1CC[C@@]23C=C[C@H](OC(C)=O)C[C@@H]13 2356631119 PYDMGSCBOZAZJX-VHSSKADRSA-N 315.369 2.118 0 1 DEAF CCCOc1ccc(/C=C2\NC(=O)NC2=O)c(OCCC)c1 64560808 XIKQFNHOGDVZIJ-LCYFTJDESA-N 304.346 2.445 0 1 DEAF CCCCCCNC(=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O 95592473 BBZFIIUFDXKSHN-UHFFFAOYSA-N 315.373 2.342 0 1 DEAF Cn1nc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c(F)c1O 587154646 GHVPAJQHGCPKEB-UHFFFAOYSA-N 304.178 2.365 0 1 DEAF Cc1ccc2nc(-c3cc(CNS(C)(=O)=O)oc3C)[nH]c2c1 586945177 ALOVCTDMGWTBCF-UHFFFAOYSA-N 319.386 2.489 0 1 DEAF O[C@@H](c1nc2c(Br)ccnc2[nH]1)C1CCOCC1 586914216 WZKHOWCDGKMAPU-SNVBAGLBSA-N 312.167 2.180 0 1 DEAF CC(=O)N[C@H](Cc1nc2cc(N)c(N)cc2[nH]1)c1ccc(C)cc1 587216862 OYOXCFQEHZVEFV-OAHLLOKOSA-N 323.400 2.456 0 1 DEAF O[C@H](c1ccc(Br)cc1)c1nc2cncnc2[nH]1 586997777 UVVSYKPRAZDPQV-SNVBAGLBSA-N 305.135 2.197 0 1 DEAF CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C 13416352 ZXMLGZPFSBKFTE-HOTGVXAUSA-N 313.401 2.082 0 1 DEAF biogenic CCOCCOC(=O)c1c(SC)nn(-c2ccccc2)c1N 40880455 KRKQOFMJQSFSEN-UHFFFAOYSA-N 321.402 2.370 0 1 DEAF COc1c(O)cccc1-c1oc2c(O)cc(O)cc2c(=O)c1O 2356328526 AGGWVXSAWHLYOA-UHFFFAOYSA-N 316.265 2.291 0 1 DEAF COc1ccc([C@H]2CC(c3ccccn3)=NN2C(N)=S)cc1 103193118 RTZPEQKGRQKQNC-OAHLLOKOSA-N 312.398 2.485 0 1 DEAF COc1ccc2c3c1O[C@@H]1C(=O)C[C@@H](C)[C@H]4[C@@H](C2)N(C)CC[C@@]314 100798859 XENDXLLQEKTAFL-RVAYPFCVSA-N 313.397 2.179 0 1 DEAF N=C(N)c1ccc(Cc2ccc(-c3ccc(C(=N)N)o3)o2)nc1 66166517 LSXUOQMNZQRFHD-UHFFFAOYSA-N 309.329 2.094 0 1 DEAF COc1ccc([C@H]2c3ccccc3O[C@H]3NC(=O)NC(=N)[C@H]23)cc1 64448198 DJGVYKDMNFHZCZ-YQQAZPJKSA-N 323.352 2.452 0 1 DEAF CCC(=O)Nc1[nH]nc2c1c(C)nn2Cc1cccc(OC)c1 69897667 NVRPJQXRMIAWAC-UHFFFAOYSA-N 313.361 2.473 0 1 DEAF O=C(CCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1 84603668 ZXFJCHJJCVZCLE-UHFFFAOYSA-N 311.385 2.409 0 1 DEAF c1ccc(CN[C@@H]2[C@H]3[C@H]4C[C@H]5[C@@H]6[C@H]4[C@@H]2[C@H]6C2(OCCO2)[C@H]53)cc1 195266865 QTKJASAPCAYRLB-IALAXESXSA-N 309.409 2.276 0 1 DEAF O[C@H](c1nc2cncc(Br)c2[nH]1)C1CCOCC1 586914131 UEEKFIYHZQAXKS-NSHDSACASA-N 312.167 2.180 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3nc(N)sc3C1)O2 587415404 RRRGCTBUPKRXGM-INIZCTEOSA-N 315.398 2.509 0 1 DEAF CC(=O)Nc1ccc(Cl)c(-c2nc3c(O)nc(O)nc3[nH]2)c1 587050986 SYDOSDZCDXMWNP-UHFFFAOYSA-N 319.708 2.043 0 1 DEAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(N)ncc2[nH]1 586964251 VXSRYAGDBQSGME-SNVBAGLBSA-N 316.390 2.588 0 1 DEAF Cc1ccc([C@@]2(C(O)O)NCCc3ccc(F)c(C)c32)cc1 962302334 SVEFQGXQUZFEGF-GOSISDBHSA-N 301.361 2.143 0 1 DEAF CC(C)(C)NC(=O)N[C@H]1CCC[C@@H](NC(=O)NC(C)(C)C)C1 13493780 VHEAYKNXDIRQPZ-TXEJJXNPSA-N 312.458 2.493 0 1 DEAF COC(=O)/C(=C/O[C@@H]1C=C(C)C(=O)O1)c1ccc(OC)cc1 1857753805 CZPUQIVPGUBZIW-SSUFTNFISA-N 304.298 2.055 0 1 DEAF CC[C@@H](C)NC(=O)[C@]1(C)CCC(=O)N1Cc1ccccc1OC 427066 ZAJBSUSKHYTSOD-ACJLOTCBSA-N 318.417 2.491 0 3 DEAF CC1(C)[C@@H]2CC[C@]1(C)[C@@H](O[P@@](=O)(O)OP(=O)(O)O)C2 100081317 VZPAJODTZAAANV-KHQFGBGNSA-N 314.211 2.428 0 1 DEAF in-vitro COc1c(C)cc([C@@H](C(=O)O)N(C)Cc2cc[nH]n2)cc1C 55244528 CHFVSEFJYXVVST-AWEZNQCLSA-N 303.362 2.293 0 1 DEAF CC(C)(C)OC(=O)C[C@]1(C)C(=O)O[C@@H](C(C)(C)C)C[C@@H]1O 2356696632 IQHWWKXONMLOTA-USBNGQNGSA-N 300.395 2.447 0 1 DEAF OC[C@@H]1CC[C@@H](n2cnc3c(NC4CCCC4)ccnc32)O1 27317996 GPJWNZKHYBTVFX-JSGCOSHPSA-N 302.378 2.456 0 1 DEAF Fc1ccccc1-c1nc(CNCCCN2CCOCC2)co1 72181164 CZIHYNZPDOWAAT-UHFFFAOYSA-N 319.380 2.293 0 1 DEAF O=C(O)c1cn(CCO)c2cc(-c3cccs3)ccc2c1=O 84710578 ZNLYQGVMBPGHNS-UHFFFAOYSA-N 315.350 2.421 0 1 DEAF OCC12CCC(c3nc4ccc(-n5cnnn5)cc4[nH]3)(CC1)CC2 586899997 YTLAUHLXXKFEED-UHFFFAOYSA-N 324.388 2.123 0 1 DEAF O=C1N[C@H](CCc2ccccc2)[C@H](O)[C@@H](Cc2ccccc2)N1 169300986 FUDUYBXLEUOWMF-KURKYZTESA-N 310.397 2.273 0 1 DEAF CCOC(=O)c1cccn1[C@H]1C(=O)N(C)c2c(F)cccc21 206032633 LWBMXABJPLOXGF-CQSZACIVSA-N 302.305 2.370 0 3 DEAF COc1cc2ncc(N[C@@H]3C[C@H]4C[C@H]3C[C@H]4O)nc2cc1OC 100864409 FIQQIMWSRXTHTA-ICUOPCATSA-N 315.373 2.218 0 1 DEAF CC(=O)NCn1cc(-c2ccc(-c3cccc(N)c3)cc2)c(=O)o1 28522692 PTVNQERQEYWGEP-UHFFFAOYSA-N 323.352 2.451 0 1 DEAF Cn1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1 103263562 LTVNDZZYQPCVNF-UHFFFAOYSA-N 301.737 2.198 0 1 DEAF CCC=CC[C@H]1[C@@H](C(=O)N[C@H](C(=O)O)[C@H](C)CC)CC[C@H]1O 2356723989 YPKSWVPPHNOWDF-FQKPHLNHSA-N 311.422 2.345 0 1 DEAF O=C(NCc1ccc(F)cc1)c1cc2ccccc2n(O)c1=O 35274521 SSDMOPVNOCRVRW-UHFFFAOYSA-N 312.300 2.308 0 1 DEAF CC(=O)Nc1nc(C)c(-c2cnc(N3CCC[C@@H](O)C3)o2)s1 95561712 HDVSIMMLUNLLCM-SNVBAGLBSA-N 322.390 2.026 0 1 DEAF O=C(c1ccc(F)cc1)N1[C@@H](CO)[C@@H]2c3ccccc3NC[C@@H]21 95894406 YCVXDLXZVZIMQC-YESZJQIVSA-N 312.344 2.220 0 1 DEAF Oc1nc(S)nc2[nH]c(C(C[C@@H]3CCCN3)=C(F)F)nc12 587089049 WNUWZTBRKBZCRX-YFKPBYRVSA-N 313.333 2.097 0 1 DEAF Nc1cc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2cn1 586914141 ULPNJCPQVKMAAA-UHFFFAOYSA-N 310.357 2.342 0 1 DEAF NNc1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1 587652340 CJEVTNKBOQDCCB-UHFFFAOYSA-N 314.732 2.024 0 1 DEAF CN(C)S(=O)(=O)c1ccc2nc(-c3cncc(F)c3)[nH]c2c1 587177003 KRFXBXHQFZUSSO-UHFFFAOYSA-N 320.349 2.014 0 1 DEAF CN1C[C@H](CCN2CCC2)Oc2ncc(Cl)cc2C1=S 13821315 TTZNDWMUJXPGIQ-NSHDSACASA-N 311.838 2.199 0 1 DEAF CN(C)CCN1C(=O)c2cccnc2N(C2CC2)c2ncccc21 5848634 BSEQOYYUIYKPFF-UHFFFAOYSA-N 323.400 2.299 0 1 DEAF O=S(=O)(c1ccc(O)nn1)c1cccc(Cl)c1Cl 11536172 WSTJUPLIBBVJLM-UHFFFAOYSA-N 305.142 2.322 0 1 DEAF NS(=O)(=O)c1ccc(-c2coc(=O)n2C2CCCCC2)cc1 13803966 XCBOOSJJSZUKBB-UHFFFAOYSA-N 322.386 2.261 0 1 DEAF Nc1ncnc2c1N=C(c1ccc(Br)cc1)CO2 169307712 UABHCIXZQAIZJC-UHFFFAOYSA-N 305.135 2.335 0 1 DEAF CCCCn1c(=O)n(C)c(=O)c2c3c(sc21)COC(C)(C)C3 2217495 CAQPAUGGFIKACH-UHFFFAOYSA-N 322.430 2.413 0 3 DEAF COc1cccc(Cc2n[nH]c(=O)n2-c2cccc(OC)c2)c1 103221855 DSARTIISDJDDTG-UHFFFAOYSA-N 311.341 2.169 0 1 DEAF Cc1cccc2c1[nH]c(=O)n2C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C 100649592 ITSNMEGGEQUGER-RYUDHWBXSA-N 315.373 2.248 0 1 DEAF COC(=O)c1ccc2c(c1)[C@@H](N1CCCC1)[C@H](O)C(C)(C)O2 29345343 MBRSMEJRVNZDLP-CABCVRRESA-N 305.374 2.142 0 1 DEAF CCCc1nc2cc(OC)c(OC)cc2nc1S(C)(=O)=O 28951097 SQYDKYZQOHMDKQ-UHFFFAOYSA-N 310.375 2.003 0 1 DEAF Cc1cc(O)c2c(c1Cl)O[C@H]1C=C(O)C=C(C(=O)O)[C@@H]1C2=O 2356846446 ONZFAILUHORVSN-UWVGGRQHSA-N 322.700 2.380 0 1 DEAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)N=C(N)C[C@H]12 36080163 LLAKESJIQFAQJA-XFIIYUPMSA-N 304.434 2.289 0 1 DEAF CC(=O)Nc1cccc(Oc2cncc(NCCCCO)n2)c1 82068692 KECCQEUXWFVSJX-UHFFFAOYSA-N 316.361 2.412 0 1 DEAF Cc1cncn1CCCN/C(=C\[N+](=O)[O-])NC1CCCCC1 43200904 ZOWJSWANGDEHQV-RVDMUPIBSA-N 307.398 2.169 0 1 DEAF O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1N1CCOCC1 40565666 PVGNMUJCOCLQRC-GOSISDBHSA-N 321.380 2.134 0 1 DEAF O=C(c1ccc(O)cc1)N1C[C@@H]2CCN(c3cccnc3)C[C@@H]2C1 96090728 HLZYQTWVMZIHOK-JKSUJKDBSA-N 323.396 2.386 0 1 DEAF CCCCN1C(=O)N2CCc3ccccc3[C@H]2CS1(=O)=O 96019120 WURRBTUVQZEEBI-CQSZACIVSA-N 308.403 2.151 0 3 DEAF O[C@]1(c2ccc(C3=NCCS3)cc2)CN2CCCC[C@H]2CO1 473111609 ARZGBFIEJBCGKY-DOTOQJQBSA-N 318.442 2.210 0 1 DEAF Nc1nccc2nc(-c3cc(Br)cnc3F)[nH]c12 587177946 IGYIJDSBHCQVSK-UHFFFAOYSA-N 308.114 2.504 0 1 DEAF NS(=O)(=O)c1cc2cc(N3CCSCC3)sc2s1 13475420 UPYLCKUKABWWRC-UHFFFAOYSA-N 320.486 2.163 0 1 DEAF CC[C@@](C)(CO)NC(=O)c1cnc(C2CC2)c(OCC2CC2)n1 207345200 IVRTZDOMRFSJNK-KRWDZBQOSA-N 319.405 2.034 0 1 DEAF CCOC(=O)c1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2 6403750 WUYCDRGAKUSXRB-UHFFFAOYSA-N 320.304 2.107 0 1 DEAF Cc1nc(C)c(CSc2nnc(-c3ccco3)n2N)nc1C 103300845 KJDBALOTRYEERN-UHFFFAOYSA-N 316.390 2.259 0 1 DEAF COc1ccc([C@@H]2CC(c3ccccn3)=NN2C(N)=S)cc1 103193116 RTZPEQKGRQKQNC-HNNXBMFYSA-N 312.398 2.485 0 1 DEAF CO[C@H]1C=C2C(=C[C@H]1OC)O[C@@H]1c3ccc(O)cc3OC[C@H]21 2356468062 PHAZBDHYCAMGFB-VJUNAUMWSA-N 302.326 2.326 0 1 DEAF C[C@H](O)CCCC=CC=C[C@H](O)C[C@@H](O)CC=CC=CC(=O)O 2356501350 WMEUHKNFGLQJSN-ULQDDVLXSA-N 324.417 2.349 0 1 DEAF CCOc1cccc(-c2nc(N)[nH]c(=O)c2Br)c1 29546744 UTYJAEFEDXZERN-UHFFFAOYSA-N 310.151 2.180 0 1 DEAF C=C1C(=O)O[C@@H]2C[C@H](C)C(C(=O)C[C@H](C)OC(C)=O)=CC[C@@H]12 15118909 IIIVMAIJSDOODP-JUNUGWRBSA-N 306.358 2.351 0 1 DEAF biogenic OCC[C@H]1CCCN(c2ncnc3[nH]c4ccc(O)cc4c23)C1 221383773 PUJGJSDBPAZNOJ-LLVKDONJSA-N 312.373 2.416 0 1 DEAF CCCCNC(=O)[C@H]1CCCN1C(=O)c1csc(CC)n1 82073159 YENNBPPWBACXHX-GFCCVEGCSA-N 309.435 2.226 0 1 DEAF Nc1cc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2cn1 587164797 AREIOUUNLLMPML-UHFFFAOYSA-N 308.320 2.591 0 1 DEAF CCOc1n[nH]c(-c2nc3ccnc(O)c3[nH]2)c1Br 586979402 CAXYLRVHBZMIGV-UHFFFAOYSA-N 324.138 2.215 0 1 DEAF CCCNC1=NS(=O)(=O)c2cc(F)c(NCCC)cc2N1 13648670 XXQVSEDFNXVNRB-UHFFFAOYSA-N 314.386 2.117 0 1 DEAF COc1ccccc1NCc1cnc2nc(N)nc(N)c2c1C 3814978 DGGYLBYPEWHPKL-UHFFFAOYSA-N 310.361 2.118 0 1 DEAF Nc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1 103255537 OATNLNQDKBCRMU-UHFFFAOYSA-N 307.357 2.111 0 1 DEAF CCOC(=O)c1ccccc1NC(=O)[C@@](C)(O)C(F)(F)F 26375508 HGSSEBFUQRBVRN-GFCCVEGCSA-N 305.252 2.115 0 1 DEAF COC(=O)[C@H]1CC2=C(CN1CC1CCCCC1)N(C(C)C)[CH]N2 2356771491 YWZYRPDYBWWXTP-MRXNPFEDSA-N 320.457 2.458 0 1 DEAF CC1(C)CNC(=O)c2nc(-c3n[nH]c(-c4ccccc4)n3)[nH]c2C1 67770886 CREHXRSCNQGDST-UHFFFAOYSA-N 322.372 2.174 0 1 DEAF CCCOCCn1c(N2CCN(C)CC2)nc2ccccc21 33891195 CREJYBWCIFECIG-UHFFFAOYSA-N 302.422 2.215 0 1 DEAF Cc1noc(C)c1-c1ccc2c(c1)[C@H](OCCO)N(C)C(=O)N2 98209576 PRJSSNHOEZPGMA-HNNXBMFYSA-N 317.345 2.443 0 1 DEAF in-vitro O=S(=O)(Oc1cc(-c2ccccn2)[nH]n1)c1ccccc1 653880687 VAWMQSRDWRZEJX-UHFFFAOYSA-N 301.327 2.239 0 1 DEAF N=C(N)c1ccc2nc(-c3cc(N)nc4ccccc34)[nH]c2c1 587253410 HAZKPWVUJFNQJY-UHFFFAOYSA-N 302.341 2.644 0 1 DEAF CCN1C(=O)C[C@]2(C=C1C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435162 DCMIAOXXRQTQMM-ACJLOTCBSA-N 313.353 2.337 0 1 DEAF CCOC(=O)[C@H](F)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587422145 NUKWBMYLDBZTIG-FUEDEBDSSA-N 308.305 2.103 0 1 DEAF COC(=O)[C@@H]1SC[C@H](C)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587415571 UWJGLJUSEFMBGS-AUYAEMIRSA-N 321.398 2.206 0 1 DEAF Nc1ncnc2[nH]c(C3(c4ccccc4)CCC(=O)CC3)nc12 586877443 AEKMCTYOIBDSNU-UHFFFAOYSA-N 307.357 2.364 0 1 DEAF Cc1nc(O)c(Cl)cc1[C@]1(C)c2nn(C)cc2CCN1C 963954952 NEAOMZQAWMSRII-OAHLLOKOSA-N 306.797 2.234 0 1 DEAF CCCn1ccc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)n1 962924086 MTQRZNGVWJCZKU-QGZVFWFLSA-N 312.417 2.230 0 1 DEAF Cc1ccc(-c2cnnc(N(CCO)Cc3ccccc3)n2)o1 12093772 PPWANMQEUKCOIL-UHFFFAOYSA-N 310.357 2.439 0 1 DEAF N=c1ccc(-c2ccc(Cl)cc2)nn1Cc1cc(=O)[nH]s1 13728897 IOOGUHXPDYRXFJ-UHFFFAOYSA-N 318.789 2.481 0 1 DEAF COc1ccc(COC[C@H](C)[C@H](O)[C@@H](C)[C@H]2OC(=O)[C@@H]2C)cc1 13828844 NLIXFCCXTXLYRN-KSWINOGPSA-N 322.401 2.406 0 3 DEAF O=C(NN1CCCCC1)[C@H]1Cc2c(sc3ccccc23)CN1 13833798 IYZKGDNVMNVSJD-CQSZACIVSA-N 315.442 2.433 0 1 DEAF COC(=O)[C@H](C)CCc1c(O)c2c(c(C)c1OC)COC2=O 2356324088 PMGOPHXWOQZNND-MRVPVSSYSA-N 308.330 2.121 0 1 DEAF Cc1c(O)ccc2c1-c1c3c(cc4c1[C@H](NCC4)C2=O)OCO3 2356435512 FACLZGDJEHRZBH-INIZCTEOSA-N 309.321 2.479 0 1 DEAF CN/C(=C/[N+](=O)[O-])NCCCCCCc1ccc(CN(C)C)o1 28955567 JEKSQLFPUAVTJY-SSZFMOIBSA-N 324.425 2.329 0 1 DEAF COc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1C 28948825 IVMHSWRHRXAZNE-KRWDZBQOSA-N 304.434 2.347 0 1 DEAF CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)c3ccc(C)cc3)C[C@H]1N2C 101026584 NTZOZKDURVROTI-VQHPVUNQSA-N 317.385 2.319 0 1 DEAF COc1cccc2nc(C[C@@H]3CN(C)CC[C@@H]3CC(=O)O)[nH]c12 2356459931 DZSPXOVIKZENKE-VXGBXAGGSA-N 317.389 2.157 0 1 DEAF C[C@H](CCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O 2356696824 UMKVAMCFIAMCAV-USRAEIGSSA-N 318.410 2.064 0 1 DEAF COC(=O)[C@@H]1Cc2c([nH]c3ncccc23)[C@H](c2ccccc2)N1 28867482 FVPFADMVMDIVPP-GJZGRUSLSA-N 307.353 2.340 0 1 DEAF COc1cc(C[C@@](C)(O)Cc2ccccc2F)nc(OC)n1 28655590 IIVVPEZBVUSKJC-INIZCTEOSA-N 306.337 2.169 0 1 DEAF CCOCCNC(=O)c1cc2ccc3occc3c2oc1=O 39129865 YPJOMQNHBQAWLK-UHFFFAOYSA-N 301.298 2.306 0 1 DEAF CCCCCc1ccc(C(=O)C[C@H](O)S(=O)(=O)O)cc1 40977221 NVLVIGXOFGDHTI-CQSZACIVSA-N 300.376 2.198 0 1 DEAF CCN(C)C(=O)Oc1cccc2c1CCN2CCC(=O)OC 95564596 LOMCJSSKKKRIAR-UHFFFAOYSA-N 306.362 2.063 0 1 DEAF CN(Cc1ccccc1)c1n[n+](=O)c2cc3c(cc2n1O)CCC3 95574763 YAWHLEMOBIIKKG-UHFFFAOYSA-N 323.376 2.313 0 1 DEAF C[C@]1(c2cccc3ccccc23)NC(=O)N(CCCCN)C1=O 473083774 DINSTSPDQZSIQK-GOSISDBHSA-N 311.385 2.346 0 1 DEAF COc1cc2c(cc1OC)[C@H](c1cncnc1N)N(C)[C@@H](C)C2 962639381 QATQKWSFBKXCHQ-MGPLVRAMSA-N 314.389 2.042 0 1 DEAF COc1cc(CCC(=O)CC(C)=O)cc(OC)c1OC(C)=O 1772620823 GMJUYSXIAUMRJF-UHFFFAOYSA-N 308.330 2.110 0 1 DEAF Cc1ccc(C(C)C)cc1OC(=O)CCC(=O)NCCN(C)C 1857600947 RTYBTFBEFZSQTM-UHFFFAOYSA-N 320.433 2.482 0 1 DEAF CN1[C@@H]2CC[C@@H]1CC(n1nnc3ccc(Cl)cc3c1=O)C2 102215564 FCMQXNMRBYNKHC-GHMZBOCLSA-N 304.781 2.243 0 1 DEAF O=C(O)/C(O)=C/C(=O)N1CCc2cc(Cl)c(Cl)cc21 101393275 HNYXUNCRTCNLQK-YHYXMXQVSA-N 302.113 2.409 0 1 DEAF CC(C)(C)CC(=O)NC[C@@H]1COCc2nc3cccnc3n21 2356300806 YCPXPQMKPNNDEO-LLVKDONJSA-N 302.378 2.055 0 1 DEAF CCCCNc1nc(N)c2[nH]c(=O)n(CC3CCCCC3)c2n1 28571758 CEKVSSCXOZTRIY-UHFFFAOYSA-N 318.425 2.494 0 1 DEAF CCOc1cc(C(=O)Nc2nnn[nH]2)nc(-c2ccc(C)cc2)c1 29313257 YDKNVPZNNLXUHK-UHFFFAOYSA-N 324.344 2.221 0 1 DEAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC(=O)[C@@]4(O)CCCC[C@]34C)[C@@H]1CC[C@H]2O 2356461246 YZAUWAJUMSUXFZ-XYVRKJMSSA-N 322.445 2.045 0 1 DEAF CCN1CCN(c2c[nH]nc2-c2cc(Cl)c(O)cc2O)CC1 34717853 HQCGDXONSJOHBF-UHFFFAOYSA-N 322.796 2.283 0 1 DEAF COc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OC)C2=O 14728157 OGSJOKOYASYPQN-DLBZAZTESA-N 316.309 2.438 0 1 DEAF biogenic COc1ccc2c(c1)[C@@H](NS(C)(=O)=O)[C@H](C)[C@@H](C(C)C)N2 96018399 XFPOJDOWOLLRPX-KMUNFCNLSA-N 312.435 2.372 0 3 DEAF COC(=O)C(=O)c1c(-c2cnn(C)c2C)[nH]c2cccc(F)c12 587635398 HKBYNTQCDDDVBM-UHFFFAOYSA-N 315.304 2.372 0 1 DEAF Oc1nc(O)c2ccc(-c3ccc(C(F)(F)F)nc3O)nc2n1 587368636 UEGXYKGTNQAXPO-UHFFFAOYSA-N 324.218 2.222 0 1 DEAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1 587970456 HUAHBDKMTBQYRE-AYMMMOKOSA-N 315.112 2.369 0 1 DEAF CN1C[C@@H](C(=O)n2nc3cc2Oc2ccc(F)cc2-3)CC1=O 587874877 DZQDUMMXXSPHIH-QMMMGPOBSA-N 301.277 1.913 0 1 DEAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cccc(C(=O)O)c2[nH]1 587094051 IXFCRLVBURTFLC-ZCFIWIBFSA-N 315.251 2.391 0 1 DEAF Cc1[nH]ncc1-c1cc2nc([C@@H]3C[C@H](C)CN3)[nH]c(=O)c2s1 145156957 MBWVSHAKKAOFHX-CPCISQLKSA-N 315.402 2.354 0 1 DEAF Nc1cccc2c1C(=O)N(C(=O)/C=C/c1ccc(F)cc1)C2=O 3304428 DYWQXHHKCQKWGP-RMKNXTFCSA-N 310.284 2.244 0 3 DEAF Nc1ccc(O)c(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c1 1772605700 XLYCLHQCGYVQCC-UHFFFAOYSA-N 307.313 2.492 0 1 DEAF COc1ccccc1Oc1ccc2c(c1)S(=O)(=O)NCN2C 1772588520 AFLITIUHUYYIBT-UHFFFAOYSA-N 320.370 2.173 0 1 DEAF O=C(NCc1ccc(Cc2c[nH]cn2)cc1)Nc1cnccn1 13439962 JCGJESDRTFLIOY-UHFFFAOYSA-N 308.345 2.112 0 1 DEAF COCCNc1c(-c2ccco2)nc2ccc(C(=O)OC)cn12 1857609782 CDXTYDINQHXFNP-UHFFFAOYSA-N 315.329 2.439 0 1 DEAF COC(=O)C=Cc1ccc(NC(C)=O)c(C=CC(=O)OC)c1 2356316560 WNNSDNUZGNDTDH-UHFFFAOYSA-N 303.314 2.017 0 1 DEAF CCc1nc(N)nc(N)c1-c1ccc(N2CCCCC2)c(N)c1 26497352 PARYAUGGJNMFKY-UHFFFAOYSA-N 312.421 2.443 0 1 DEAF Cc1ccc2c3c(c(=O)oc2c1)CN(C[C@@H](C)N(C)C)CC3 27743067 YYWVICMEBPUGPU-CYBMUJFWSA-N 300.402 2.410 0 1 DEAF C1=C/C2=C/c3ccc([nH]3)Cc3ccc([nH]3)/C=c3/cc/c([nH]3)=C/C1=N2 64625114 IQDRAVRWQIIASA-VZPOTTSCSA-N 312.376 2.236 0 1 DEAF in-vitro O=Cc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O 2356583688 DOFLNDASWRCTNW-CQSZACIVSA-N 300.266 2.322 0 1 DEAF OC[C@@H]1Cc2cc3c(cc2O1)OC[C@@H]1c2ccc(O)cc2O[C@@H]31 2356708600 VWAZLAYRGVPSQN-FVMIAERFSA-N 312.321 2.298 0 1 DEAF CSc1ccc(Nc2cc(=O)n(C)cc2C(N)=O)c(F)c1 28821875 UVNRELDVCTVFNZ-UHFFFAOYSA-N 307.350 2.089 0 1 DEAF N[C@@H](Cc1ccccc1)[P@](=O)(O)[C@H](O)Cc1ccccc1 36332049 GCAZJEZXGDKVLF-CVEARBPZSA-N 305.314 2.345 0 1 DEAF COc1cc([C@@H]2Oc3cc(O)cc(OC)c3C[C@@H]2O)ccc1O 14642718 BVMRDMUAFYCABS-GUYCJALGSA-N 318.325 2.152 0 1 DEAF biogenic CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C(C)(C)C[C@@H]3[C@H]1C5 40737557 XVXRLVQZZHOHFA-JWUMNEAUSA-N 313.397 2.266 0 1 DEAF Cc1cc(N(C)Cc2ccc(Cl)s2)n2nc(N)nc2n1 96285469 BWYATFCHPWUVFE-UHFFFAOYSA-N 308.798 2.366 0 1 DEAF NC(=O)c1ccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2c1 586906917 HMKGKKGFAHQYFY-SECBINFHSA-N 309.325 2.243 0 1 DEAF C[C@]1(n2nc3cc2Oc2ccc(F)cc2-3)CCS(=O)(=O)C1 587876182 MCFXSLRLKVVHBZ-AWEZNQCLSA-N 308.334 2.329 0 1 DEAF Cn1cc(-c2ncc(-c3nc4ccc(C(=N)N)cc4[nH]3)s2)cn1 587020973 FJDOVNLEOUKSMP-UHFFFAOYSA-N 323.385 2.371 0 1 DEAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CCOC3)[nH]c2c1 586912553 GYLMROUKPHYXCF-LLVKDONJSA-N 323.418 2.145 0 1 DEAF C[C@H](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)N(C)C 587190562 IKEJLXKCVTZZHP-RXMQYKEDSA-N 307.707 2.469 0 1 DEAF Cc1ccnc2c1CCN[C@]21CN(C(=O)OC(C)(C)C)C[C@@H]1F 963068119 JVRKBCRFTVRIMS-GUYCJALGSA-N 321.396 2.320 0 1 DEAF CCOC(=O)C[C@]1(c2ccccc2)c2c(cnn2C)CCN1C 963953692 CJSPYGUCCCCKSM-SFHVURJKSA-N 313.401 2.105 0 1 DEAF Cn1cncc1[C@H]1CCCc2c(NS(C)(=O)=O)cccc21 13580261 PQVVWVQIVVAYBK-ZDUSSCGKSA-N 305.403 2.260 0 1 DEAF COC(=O)Nc1cc(-c2c(C(=O)O)n[nH]c2C)cc2[nH]ncc12 1857637053 XHGDMZUOJXTROM-UHFFFAOYSA-N 315.289 2.138 0 1 DEAF O=c1cccccc1N1CCN(CCOc2ccccc2)CC1 27997560 VHKAHWVCUQXQNF-UHFFFAOYSA-N 310.397 2.248 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)CC[C@@H]2[C@@H](C=C1CO)OC(=O)[C@@H]2C 2356462206 JPWORBJNDSGDOJ-MSQAHXEGSA-N 308.374 2.145 0 1 DEAF CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C 6762341 JQBQFKBTBZDNRL-STQMWFEESA-N 300.443 2.232 0 1 DEAF biogenic CCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC 28005893 BPRDYTQWIVJXPN-UHFFFAOYSA-N 318.377 2.038 0 1 DEAF O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1NO 33828973 JYLMFSYGFXDQGM-AWEZNQCLSA-N 301.733 2.434 0 1 DEAF O=C1[C@H]2CCCN2C(=O)N1CCCCNCCc1cccs1 73275391 GYQNJFWNEHNUBJ-CQSZACIVSA-N 321.446 2.087 0 1 DEAF Cc1cn2cc(-c3cccc(O)c3)nc(N3CCOCC3)c2n1 73295502 NVRQQWOJYDZFJR-UHFFFAOYSA-N 310.357 2.247 0 1 DEAF COc1c(C[C@H](O)C(C)(C)O)c2ccc(=O)oc2c2ccoc12 14589605 LPFGEJHDAXBPLK-LBPRGKRZSA-N 318.325 2.222 0 1 DEAF biogenic CC(C)(CC(=O)O)Cc1nc2cnc(C(F)(F)F)[nH]c-2n1 587955107 FYUDCVZYPAZQRU-UHFFFAOYSA-N 302.256 2.367 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccco1)(C(=O)O)O2 587412235 MLHITGAYETXKAW-MRXNPFEDSA-N 301.298 2.202 0 1 DEAF Oc1cc(O)nc(SCc2nc3cc(F)cc(F)c3[nH]2)n1 586967083 UKDUGFDWYJEGJF-UHFFFAOYSA-N 310.285 2.335 0 1 DEAF CCOC(OCC)C(=O)C[C@]1(C)NCCc2c(C)ccnc21 963069452 MTIVWSNYUBGSRT-KRWDZBQOSA-N 306.406 2.109 0 1 DEAF CN1CCc2cnn(C)c2[C@@]12CCN(CCc1ccccc1)C2 963953785 DGEPVOWZVRYRBP-IBGZPJMESA-N 310.445 2.052 0 1 DEAF Cc1c(CN2CCC(CO)(C[C@H]3CCCCO3)CC2)cnn1C 12028322 DIRKEQNBMVDZRM-QGZVFWFLSA-N 321.465 2.262 0 3 DEAF CCOC(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1 13441414 XGPVDPZECYGOMR-UHFFFAOYSA-N 321.354 2.113 0 1 DEAF CC(C)(C)c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1 13643256 OCHCIFWASFRZQF-UHFFFAOYSA-N 323.222 2.035 0 1 DEAF COc1c(NC(C)=O)c(OCCN(C)C)c(OC)c2occc12 1844989 PYLXYGQHQNVXLI-UHFFFAOYSA-N 322.361 2.349 0 1 DEAF COc1cc2ncc(N[C@@H]3C[C@@H]4C[C@H]3C[C@H]4O)nc2cc1OC 3975864 FIQQIMWSRXTHTA-KZWBYHQPSA-N 315.373 2.218 0 1 DEAF COCCNC(=O)c1[nH]cc(C(=O)O[C@@H]2C[C@H]3CC[C@@H]2C3)c1C 28817259 CWXZLJAAOACKQS-OUCADQQQSA-N 320.389 2.045 0 1 DEAF CN1CCc2cc3c(c4c2[C@H]1[C@@H](O)c1cccc(O)c1-4)OCO3 14683257 FLHXAIAHLDVIQI-IRXDYDNUSA-N 311.337 2.364 0 1 DEAF biogenic Cc1ccc(-c2c[nH]nc2S(=O)(=O)CC2=NCCS2)cc1 72120117 ADDMYRZUCUNZBQ-UHFFFAOYSA-N 321.427 2.304 0 1 DEAF CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F 95589548 LKPIFWBRFVJTMY-UHFFFAOYSA-N 303.302 2.393 0 1 DEAF in-vitro CO[C@H]1C=C[C@H]2C=CN3C[C@H](O)c4cc5c(cc4[C@]23C1)OCO5 238750936 FXRJGVXSWOZORB-LLXPTAGJSA-N 313.353 2.078 0 1 DEAF O=C1NCC[C@]12CN(Cc1cccnc1)C[C@@H]2c1ccccc1 299841863 ANMLOQZLBDXBLT-IEBWSBKVSA-N 307.397 2.187 0 1 DEAF COC[C@@]1(CC(=O)OC)CC(=O)c2ccc3c(c2O1)CCCC3 587524468 RHDKJZCDKYIFAI-SFHVURJKSA-N 318.369 2.479 0 1 DEAF O=S(=O)(/C=C\c1nc2nc(Cl)c[nH]c-2n1)c1ccccc1 586924180 KHDVAZJNDBVCBG-SREVYHEPSA-N 320.761 2.403 0 1 DEAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2ccc(O)cc2F)N1 962915232 BAWTYJZWAWHCIS-ZFWWWQNUSA-N 305.280 2.359 0 1 DEAF COc1cccc(CNC(=O)c2nc(=O)c3c(C)cccc3[nH]2)c1 201576682 WIKLMKXCZSVVKK-UHFFFAOYSA-N 323.352 2.170 0 1 DEAF N#CN1CCC[C@](F)(C(=O)Nc2cn(-c3ccccc3)cn2)C1 1857615222 PRXXTXLLQZKRMW-MRXNPFEDSA-N 313.336 2.096 0 1 DEAF CN(C)CCN(C)C(=O)c1cccc2cccc(C(=O)O)c12 1612893 AOXYEPUQIIYPMW-UHFFFAOYSA-N 300.358 2.172 0 1 DEAF O=S1(=O)N=C2CCCCCN2[C@@H](c2ccc(Cl)cc2)N1 2643761 BXSHJRBAPNPSRA-ZDUSSCGKSA-N 313.810 2.461 0 3 DEAF CC[C@@H]1CC2(C[C@@H](CC)N1)C(=O)NC(=O)N2Cc1ccccc1 28971206 HUJFYLSDBXFPBJ-HUUCEWRRSA-N 315.417 2.418 0 1 DEAF COc1ccc(-c2cn([C@H]3CCNC3)c3ncnc(N)c23)cc1 27990936 WDYVDTYEQJWMHJ-LBPRGKRZSA-N 309.373 2.224 0 1 DEAF CO[C@@H]1C=C[C@](C)(O)C=CC(=O)O[C@@H](C)[C@@](C)(O)CCC=C1C 2356690068 KUOLTQWZPBYKJV-MVJTYMMSSA-N 324.417 2.288 0 1 DEAF COC(=O)C1=C(NC2CCCCC2)C(=O)N(c2ccccc2)C1 84653557 YMDAPLQRDOZWCT-UHFFFAOYSA-N 314.385 2.383 0 1 DEAF O=C(NCC(=O)N1CCCCC1)c1coc(-c2cccs2)n1 82084887 NLQLVKFNPRDOTN-UHFFFAOYSA-N 319.386 2.145 0 1 DEAF COc1ccc(C(=O)CSC(=S)N2CCOCC2)cc1 40953462 SUDSXNDGGPMQNB-UHFFFAOYSA-N 311.428 2.228 0 1 DEAF O=C1N[C@@H](Cc2ccccc2)[C@H](O)[C@@H](CCc2ccccc2)N1 98082515 FUDUYBXLEUOWMF-FGTMMUONSA-N 310.397 2.273 0 1 DEAF CCOC(=O)Cc1ccc2nc([C@@H](NC)c3cccnc3)[nH]c2c1 587227301 YCOKOQXFJGVPHK-KRWDZBQOSA-N 324.384 2.372 0 1 DEAF CCCc1[nH]c2cccc(F)c2c1C(=O)N[C@H]1CCOC1=O 587635837 UXLJOITXXGVZDR-LBPRGKRZSA-N 304.321 2.305 0 1 DEAF NCCOCc1nc2cc(Br)cc(Cl)c2[nH]1 587244722 JMAVXYPZJWLRKQ-UHFFFAOYSA-N 304.575 2.454 0 1 DEAF C[C@@H](Cn1cnc(-c2cc(C(=O)O)ccn2)c1)N1CCCC1 225949657 AXQRVZDNIHSEAN-LBPRGKRZSA-N 300.362 2.128 0 1 DEAF C[C@@H](O)c1c(Cl)cncc1-c1cnc2c(c1)CCN2C(N)=O 1772608326 ICISAHGHYBQUTD-MRVPVSSYSA-N 318.764 2.292 0 1 DEAF C[C@@]1(CCC(=O)NC2C3CC4CC(C3)CC2C4)CCC(=O)N1 11978856 OCOYIQPTFAKMAJ-HUSMKEGRSA-N 304.434 2.376 0 1 DEAF COc1ccc(CNC(=O)[C@H]2CC(C)=CC[C@H]2C(=O)O)cc1 6732382 OQLOBTWJWMWXTH-CABCVRRESA-N 303.358 2.369 0 3 DEAF COc1ccccc1-c1cn(-c2ccc(O)c(C(=O)O)c2)nn1 53293770 JAUSKMRIAPYWMH-UHFFFAOYSA-N 311.297 2.347 0 1 DEAF COC(=O)[C@H]1CN1[C@@H](CC(C)C)C(=O)OCc1ccccc1 28530084 LRRRCAOYLQZAKO-DYNVDGSKSA-N 305.374 2.002 0 1 DEAF NC(=O)CNCc1ccc(OCc2cccc(Cl)c2)cc1 53246395 ZBEJIFHLSRYHPP-UHFFFAOYSA-N 304.777 2.494 0 1 DEAF in-vivo CC(C)CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C 72107482 DQUFBQPETORSKP-JYRVWZFOSA-N 315.373 2.220 0 1 DEAF C[C@H]1C=C[C@H]2C[C@H](O)CC[C@H]2[C@@H]1c1cc(N)c(C=O)c(=O)o1 139529980 XSVKAYYNFNXTDA-GBNBPPIOSA-N 303.358 2.101 0 1 DEAF COc1cc([C@H]2COc3cc(O)cc(O)c3C2=O)ccc1O 238755791 OKZDPTMCZVSTDW-SNVBAGLBSA-N 302.282 2.171 0 1 DEAF N[C@@]1(c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)CCOC1 587248295 LXIRGLPCZKMBBS-SFHVURJKSA-N 307.353 2.368 0 1 DEAF COC(=O)C(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587527145 WHBJACOEDLESRT-SFHVURJKSA-N 316.353 2.422 0 1 DEAF CCOC(=O)[C@H](F)[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424549 ZPYHSVHLPUQDQR-XQAQDONZSA-N 322.332 2.493 0 1 DEAF Nc1ccc(-c2ccc3nc(C4(O)CCOCC4)[nH]c3c2)cc1N 586913569 NHYYXXCMLYBNIO-UHFFFAOYSA-N 324.384 2.392 0 1 DEAF Nc1cc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2cn1 587041413 NMCNRUWWLCCHDN-DZGCQCFKSA-N 311.414 2.486 0 1 DEAF O=C(O)c1ccnc(-n2nc(COc3ccccc3)cc2O)c1 146721139 JFEKVRDZSRWNEZ-UHFFFAOYSA-N 311.297 2.250 0 1 DEAF CCO[C@]12C[C@@H]3CCC=C4C(=O)O[C@@H](C1=C(C)C(=O)O2)[C@]43C 14450052 WNKFDRIAIQEEOT-GNZBOIEZSA-N 304.342 2.264 0 1 DEAF biogenic C[C@]12CC(=O)[C@]3(O)c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2=O 3902482 SFKWNXMCWYTYOQ-DACLVMHWSA-N 300.354 2.100 0 1 DEAF Oc1cc(O)cc(-c2cn(-c3c(O)c(F)cc(F)c3F)nn2)c1 28567033 CSGBOKHATZANJU-UHFFFAOYSA-N 323.230 2.468 0 1 DEAF COc1ccc2nc3n(c2c1)[C@H](CNCc1ccncc1)COC3 2356299783 OEJIRYATWACSSM-CQSZACIVSA-N 324.384 2.301 0 1 DEAF Cc1cccc(Nc2nc(Cl)nc(N(C)CC(=O)O)n2)c1C 29389677 GKQLSYOWTOHFLE-UHFFFAOYSA-N 321.768 2.406 0 1 DEAF Cc1c(NC2CC2)nc(C2CC2)nc1N1CCC(CO)CC1 28571475 KHVDQCLELPNWCP-UHFFFAOYSA-N 302.422 2.445 0 1 DEAF CCCCCC=C[C@H](O)[C@H](O)[C@@H](O)CCCCCC(=O)O 2356681801 GTJOQTFPQLBALB-DZKIICNBSA-N 302.411 2.241 0 1 DEAF C[C@H](O)C1=CN2CCc3c([nH]c4ccccc34)[C@H]2C=C1C(=O)O 2356863340 VFKKNMBKHNLYHN-MGPLVRAMSA-N 310.353 2.356 0 1 DEAF CO[C@H]1c2ccccc2-c2c3c(cc4c2[C@@H]1NC[C@@H]4O)OCO3 85894633 IHNFZMDCWXYOLI-ZLIFDBKOSA-N 311.337 2.461 0 1 DEAF CN1C(=O)C(=O)c2c1ccc1c2[C@@H](CC(=O)O)Oc2ccccc2-1 299868017 ZFGIRTDOCKQENX-CYBMUJFWSA-N 323.304 2.421 0 1 DEAF C[C@H](F)[C@@H](N)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587124286 MNUGMXNLLPNFIC-RNHFCUEFSA-N 316.130 2.381 0 1 DEAF CCc1nc2c(s1)-c1nc3nc(O)nc(O)c3cc1CC2 587563393 GYHHWKBMEOSYOH-UHFFFAOYSA-N 300.343 2.221 0 1 DEAF CCCc1c(O)ccc2c1O[C@@H](CNC(=O)C1CC1)CC2=O 587470053 LPXFRAVCPREXRU-LLVKDONJSA-N 303.358 2.205 0 1 DEAF CNC[C@@]1(c2ccc(O)cc2)CC(=O)c2cc(C)cc(N)c2O1 587386504 KEFKEECYFSOPDG-GOSISDBHSA-N 312.369 2.363 0 1 DEAF NC(=O)Cc1nc(NCCc2ccccc2)c2ccccc2n1 1772632698 AMBHFJHBILUQIM-UHFFFAOYSA-N 306.369 2.312 0 1 DEAF CCN1c2ncccc2C(=O)N(C)c2ccc(-n3cccn3)nc21 5842036 KVBAZNHZIHINAB-UHFFFAOYSA-N 320.356 2.410 0 1 DEAF O=C1CCN1c1cc(-c2n[nH]c(=O)c3c2CCCC3)ccc1F 169177459 YZVYTBRTGNVMFI-UHFFFAOYSA-N 313.332 2.192 0 1 DEAF CC[C@H]1CC(=O)[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@@H]13 169311279 QSKKOOHSRYUZQA-PNTWFFNASA-N 313.397 2.266 0 1 DEAF COC(=O)[C@H]1C[N@@]1[C@@H](CC(C)C)C(=O)OCc1ccccc1 1857575676 LRRRCAOYLQZAKO-DAYGRLMNSA-N 305.374 2.002 0 1 DEAF O=C1O[C@@H]2C[C@H]3C[C@@H]2[C@@H]1[C@H]3C(=O)N1CC=C(c2ccccc2)CC1 6780056 AINCRZNXOGWIRN-MDMSPXHWSA-N 323.392 2.500 0 1 DEAF CC(=O)O[C@]1(C)C[C@H]2OC(=O)C(C)=C2CCC(C)=CC[C@@H]1O 2356677314 OVGYDOMDHGXNRX-HLLBOEOZSA-N 308.374 2.431 0 1 DEAF O=C(N[C@H](CO)c1ccccc1)C(=O)c1c[nH]c2ccccc12 26387296 XLHPCZOYZYWPQZ-MRXNPFEDSA-N 308.337 2.200 0 1 DEAF C[C@H](C(=O)c1ccccc1)c1nsnc1N1CCOCC1 49793043 ILXDDWWIFNBJFE-NSHDSACASA-N 303.387 2.361 0 1 DEAF COc1ccc(-n2cc([C@]3(F)CN4CCC3CC4)nn2)cc1 220709392 SFWDCQZDRHCTBX-INIZCTEOSA-N 302.353 2.166 0 1 DEAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)O)cs1 82070582 DNYBVQMRPSZKRI-VIFPVBQESA-N 320.370 2.412 0 1 DEAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cccc(C(F)(F)F)c2[nH]1 587971260 XONAKPLAMIADEV-RNLVFQAGSA-N 314.219 2.081 0 1 DEAF Nc1ncc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2n1 587231994 KLARGLWSBOCGGB-UHFFFAOYSA-N 320.356 2.485 0 1 DEAF COc1cc2c3c(c1)OC1(CCC(NC(C)=O)CC1)[C@@H](C2)C3=O 587433959 YGDJJMRDELDVDC-FHBSJOOWSA-N 315.369 2.260 0 1 DEAF CCOC(=O)Cc1ccc2nc(C[C@@H](C)CC(=O)OC)[nH]c2c1 587785058 KLESPSZZBIFGCN-LLVKDONJSA-N 318.373 2.410 0 1 DEAF CCCNC(=O)[C@@H](C)n1c2ccccc2c2nc(=O)cc(C)n21 2947894 VTKZBOPDWANHDV-GFCCVEGCSA-N 312.373 2.045 0 3 DEAF CC(=O)OC[C@]12C(=O)CC[C@@H]1[C@H](C)CC[C@@H]1[C@H](C)C(=O)O[C@H]12 2356639474 RRFWQKAQYSNZEU-CWPCEDDSSA-N 308.374 2.123 0 1 DEAF CC[C@H]1N=C(N)N=C(N)N1OCc1ccc(Cl)c(Cl)c1 33495452 CGOUVGAMQAGHPZ-JTQLQIEISA-N 316.192 2.106 0 1 DEAF COCCN(C[C@@H]1CCCN(C(=O)c2cc(C)on2)C1)C(C)C 70725287 WRTRCUWCUSGMTD-HNNXBMFYSA-N 323.437 2.192 0 1 DEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H](CO)C3)co2)cc1 82069348 ZTBVGRFNFUGSMK-ZDUSSCGKSA-N 300.358 2.495 0 1 DEAF CN(CCc1ccccc1)c1ccc(C(N)=O)c2ncncc12 144827308 KDJUPPVUTIDCIZ-UHFFFAOYSA-N 306.369 2.408 0 1 DEAF Cc1cccc(-c2nc(CO)cn2-c2ccc3c(c2)OCO3)n1 96285317 DSVUMPQOOYJBBX-UHFFFAOYSA-N 309.325 2.464 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(C(=O)N(C)c4ccccc41)[C@@H](C2)C3=O 587436428 QQEKRDHPIHUPEP-ORAYPTAESA-N 321.332 2.315 0 1 DEAF COC(=O)c1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1C 587389391 HYYDYLSJFJYSMN-HNNXBMFYSA-N 314.341 2.409 0 1 DEAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(CO)cc2[nH]1 587095186 YXDLQEVEDRONJB-ZETCQYMHSA-N 301.268 2.185 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3nn[nH]n3)cc1)O2 587395318 AWORJEOQQJVOTN-HNNXBMFYSA-N 321.340 2.464 0 1 DEAF CCOC(=O)CC[C@@]1([C@@H](C)O)CC(=O)c2cc(C)cc(N)c2O1 587401354 WCBOAOFSVJKYGK-DIFFPNOSSA-N 321.373 2.005 0 1 DEAF CCOC(=O)[C@]1(c2ccccc2F)NCCc2ccc(O)cc21 963341139 LIGAXMVGGFVAIB-GOSISDBHSA-N 315.344 2.484 0 1 DEAF CCCCOC(=O)C[C@]1(C)NCCc2c(C(=O)O)cccc21 963120322 GLKBUULOYHIQIW-KRWDZBQOSA-N 305.374 2.479 0 1 DEAF CCN1CCN(c2ncnc3oc(-c4ccccc4)nc23)CC1 1857631835 RUDKVAUBFFMEHI-UHFFFAOYSA-N 309.373 2.427 0 1 DEAF Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1C 28004882 UCBZJSRGDHLAOV-UHFFFAOYSA-N 319.450 2.098 0 1 DEAF O=C(Nc1ccc([C@@H]2CCNC2)cc1)c1cnc(Cl)cn1 117726555 KBECWDSFYCOIGS-LLVKDONJSA-N 302.765 2.459 0 1 DEAF CC(=O)O[C@]12C(=O)C[C@@H]3CCC[C@H](C)[C@]3(C)[C@@H]1OC(=O)[C@H]2C 2356751624 YYMLSDZZIONHQX-OXXNGAKZSA-N 308.374 2.265 0 1 DEAF CN(C)c1ccccc1[C@@]1(O)CCn2c1nc1ccccc1c2=O 13360822 MVNPGYCURAKAPD-IBGZPJMESA-N 321.380 2.102 0 1 DEAF biogenic Cc1oc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1ccccc1 40395709 FTBJWHXFJGURMU-UHFFFAOYSA-N 323.374 2.482 0 1 DEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnn[nH]1 587594110 KHEMYJVBBQOLKW-CZUORRHYSA-N 309.281 2.213 0 1 DEAF CCc1cc2c(O)nc(O)nc2nc1CNC(=O)OC(C)(C)C 587555822 STACJIITKOUKKX-UHFFFAOYSA-N 320.349 2.023 0 1 DEAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@@H]1NC(C)=O)CC2=O 587471295 QKZMPPVMBSQSSL-RDJZCZTQSA-N 303.358 2.347 0 1 DEAF COC(=O)c1cccc2nc(CS(=O)(=O)C3CCCC3)[nH]c12 586923981 COMQLYIQAZDNTE-UHFFFAOYSA-N 322.386 2.207 0 1 DEAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2c(O)nc(O)nc2[nH]1 587929214 HHKCJUVHCXCUGK-XXFAHNHDSA-N 312.329 2.218 0 1 DEAF CC[C@@]1([C@H](C)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444132 RVGXYRZOUVOZJZ-KSYCPYKJSA-N 304.342 2.401 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cncc4c1NCCO4)[C@@H](C2)C3=O 587442879 ZMXUTQQKBLWCAG-BBATYDOGSA-N 324.336 2.383 0 1 DEAF O=C(NCC(=O)N1CCCC1)Nc1cc2ccncc2cc1F 1772617742 JDUZHDYFRLEGJA-UHFFFAOYSA-N 316.336 2.118 0 1 DEAF N[C@@H]1CCc2c(cccc2NS(=O)(=O)c2ccccc2)C1 1772596868 QFXGQSWPJWQNJP-CYBMUJFWSA-N 302.399 2.303 0 1 DEAF COc1ccc2c(c1O)C(=O)C[C@H]1C(C)(C)CC(=O)[C@@H](O)[C@]21C 14818390 YOJJQHGCGXQVOY-FDQGKXFDSA-N 318.369 2.221 0 1 DEAF biogenic,in-vitro CN1[C@H]2CCC[C@@H]1CC(OC(=O)n1c(=O)[nH]c3ccccc31)C2 26250799 KZVMQYAJSJAUSO-FUNVUKJBSA-N 315.373 2.330 0 1 DEAF CN[C@@](C)(CNC(=O)c1cnc2ccccc2n1)c1ccccc1 28882341 KMPHJTXHZGRBFG-IBGZPJMESA-N 320.396 2.494 0 1 DEAF COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@H]1c1cccc(NO)c1 31861369 FHTZFTCYIJCKJC-ZDUSSCGKSA-N 319.317 2.130 0 1 DEAF CC1=C(C(=O)OC2CCCC2)[C@H](c2cccnc2)NC(=O)N1 40566831 VWDOSSJQCZLFSD-AWEZNQCLSA-N 301.346 2.195 0 1 DEAF COc1ccc(CCN=c2[nH]c(=N)[nH]c3ccccc23)cc1OC 391802487 LSSSTJNJRJHEQU-UHFFFAOYSA-N 324.384 2.136 0 1 DEAF Fc1ccc(OCc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 587169673 HEXMTOCDUFMPJS-UHFFFAOYSA-N 310.292 2.257 0 1 DEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn[nH]2)N1 587799886 ZPLUKKITTWAWDC-QTTZVWFDSA-N 311.158 2.330 0 1 DEAF CCn1cc(Br)c(Cc2nc3c(N)ccnc3[nH]2)n1 587000809 RKFPTZRCZLLUSX-UHFFFAOYSA-N 321.182 2.110 0 1 DEAF Cc1cc2[nH]c(CCNC(=O)Cc3ccccc3)nc2c(C)n1 587228116 GINOLGUWNQHEEE-UHFFFAOYSA-N 308.385 2.476 0 1 DEAF NCCOCCOCCc1nc2cc(Cl)cc(Cl)c2[nH]1 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CN(C)[C]1C=CC(c2noc([C@H]3CCCN3CC3CC3)n2)=CN1 2356814478 ZVAQCFIXQAJHKA-CQSZACIVSA-N 314.413 2.168 0 1 DEAF CC[C@H](C)Cn1ncc2c1nc(N)n1nc(-c3ccco3)nc21 36272161 GKRRATVZAGEQCE-VIFPVBQESA-N 311.349 2.362 0 1 DEAF Oc1ccc(CNc2ncnc3c2ncn3[C@H]2CCCO2)cc1 40404154 MMKBTQNRHDPJOK-CYBMUJFWSA-N 311.345 2.453 0 1 DEAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(N)=O 45287864 BLXUFWFNFRBFNQ-MLGOENBGSA-N 316.445 2.385 0 1 DEAF COc1cc(Cc2cnc(N)nc2N)c(CC(C)C)cc1OC 40955574 MFFLGGCSVHXZGW-UHFFFAOYSA-N 316.405 2.448 0 1 DEAF C/C=C/c1cc(=O)c([C@@H]2OC(=O)c3cc(O)cc(OC)c32)c[nH]1 141161592 NVUHVZUPJHEJGT-CWDCEQMOSA-N 313.309 2.382 0 1 DEAF CC(C)CN1CC[C@H]2[C@@H]1CCN2S(=O)(=O)c1cccs1 299841898 BFPGFQDWCSHIEG-STQMWFEESA-N 314.476 2.241 0 1 DEAF Oc1nc(O)c2ccc(-c3cccc4c3OC(F)(F)O4)nc2n1 587368311 NBPVCIPLQUREJS-UHFFFAOYSA-N 319.223 2.425 0 1 DEAF CCOC(=O)CC[C@@]1(C)NCCc2ccc(C(=O)N(C)C)cc21 962921681 DANJCVGQZHLWKH-GOSISDBHSA-N 318.417 2.093 0 1 DEAF CCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2CCC[C@@H]12 13454141 NCVKPYJAGSAQFM-KBPBESRZSA-N 323.824 2.287 0 1 DEAF CC(C)CCNC(=O)Cn1ccc(N2CCCCC2)cc1=O 169309834 AGSHMXHKUOPBJR-UHFFFAOYSA-N 305.422 2.001 0 1 DEAF OCCn1cc(-c2ccc(O)cc2)c(-c2ccc(O)cc2O)n1 1857641861 DHUFXARUXGWBPV-UHFFFAOYSA-N 312.325 2.326 0 1 DEAF O=C1O[C@H](c2ccccc2)C(I)=C1O 103285189 LUANBABFMMSKFW-SECBINFHSA-N 302.067 2.489 0 1 DEAF Cc1ccccc1-c1nnc(NC(=N)N2CCOCC2)s1 27999578 VEUBLPPRPXVAHV-UHFFFAOYSA-N 303.391 2.192 0 1 DEAF Oc1nncc2c(Br)nc(Cc3ccccc3)n12 29462936 VIOALRRDQRVVSY-UHFFFAOYSA-N 305.135 2.183 0 1 DEAF CCCC(=O)Nc1nc(NCCOC)c2ncn(C(C)C)c2n1 28642169 QUYAMSUTSINHEK-UHFFFAOYSA-N 320.397 2.204 0 1 DEAF N#Cc1ccccc1-c1c[nH]c2ncnc(N3CCOCC3)c12 210733459 LXODCZJCWAAMGA-UHFFFAOYSA-N 305.341 2.333 0 1 DEAF Clc1cccc(Cn2cnc3c(-n4cncn4)ncnc32)c1 299834281 RUHJGRSUVYWLQA-UHFFFAOYSA-N 311.736 2.109 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(C)nc2[nH]1 587231383 NWDPMNRAESUKRZ-OLZOCXBDSA-N 316.405 2.303 0 1 DEAF Cc1nccc2[nH]c(-c3cnc4ncnn4c3C(F)F)nc12 587129342 WUIMZNKBAWDGDM-UHFFFAOYSA-N 301.260 2.309 0 1 DEAF COc1ccc(Cc2ccc3c(O)nc(O)nc3n2)cc1OC 587559709 LUZWHKDAZIYEJA-UHFFFAOYSA-N 313.313 2.044 0 1 DEAF CC[C@H](C(=O)OC)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445201 XRCAUWBKQXSZQH-PSTGCABASA-N 304.342 2.401 0 1 DEAF COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 169336810 IZSWLWSDMODJGH-OAHLLOKOSA-N 317.385 2.104 0 1 DEAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1ccccc1C=O)NCC2 962937542 SLARJOWSKBXQGK-SFHVURJKSA-N 308.381 2.436 0 1 DEAF COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2CC[C@@H](C2)[C@H]1CNC(C)=O 1772598610 QHWUCVFOOKJRNN-YEVSSTRJSA-N 314.385 2.067 0 1 DEAF O=S(=O)(Cc1c(Cl)cccc1Cl)c1ccc(O)nn1 11536180 OSADHIIPUMXMSE-UHFFFAOYSA-N 319.169 2.463 0 1 DEAF CCNC(=O)N1CCN([C@@H]2CCCc3ccc(OC)cc32)CC1 13488644 YCXXKLOJDLSRNB-QGZVFWFLSA-N 317.433 2.420 0 1 DEAF N[C@H](Cc1ccccc1)[PH](O)(O)C(=O)CCc1ccccc1 169719847 CLJNISIKXYCUDX-INIZCTEOSA-N 319.341 2.238 0 1 DEAF CN1CCC[C@@H](NCc2cc3cc(Cl)ccc3nc2O)C1=O 1857587924 YUTRPBFYXQBJBX-CQSZACIVSA-N 319.792 2.304 0 1 DEAF CO[C@H]1C=C2C(=C[C@H]1OC)O[C@@H]1c3ccc(O)cc3OC[C@@H]21 2356468061 PHAZBDHYCAMGFB-KKBVYLPWSA-N 302.326 2.326 0 1 DEAF CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C)c2n1 4238929 ACPAMUUXGJTFDV-UHFFFAOYSA-N 315.764 2.476 0 1 DEAF CC(C)(C)n1nc2c(c1NC(=O)c1ccco1)C[S@@](=O)C2 6498272 YGLQZCHTMSYSSC-NRFANRHFSA-N 307.375 2.246 0 3 DEAF c1ccc(CN[C@H]2[C@@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]3[C@H]5[C@H]([C@@H]23)C42OCCO2)cc1 101263668 QTKJASAPCAYRLB-XTXNWKRWSA-N 309.409 2.276 0 1 DEAF CC(C)(C)C(=O)N1CCC[C@@H]1C(=O)Oc1ccccc1C(=O)O 29341854 YSCXNYDLCXFGKA-GFCCVEGCSA-N 319.357 2.327 0 1 DEAF CSc1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1 64512201 WFWBHLDSJNOGFB-VOAKCMCISA-N 307.371 2.225 0 1 DEAF CC=C1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1CCO 2356572928 SOADQSVWKXRWGG-UCLAIMLFSA-N 312.413 2.299 0 1 DEAF CC(=O)Oc1cc2c(cc1O)CO[C@@H]1CN(C)[C@@H]3CCC=C[C@]213 14618573 LEARGRCILUJBMZ-KZNAEPCWSA-N 315.369 2.118 0 1 DEAF biogenic CC(=O)O[C@@H]1CC[C@H](C)[C@]2(C)CC3=C(C)C(=O)O[C@]3(O)C[C@@H]12 15054814 AHPUNSUBHLJCRN-VWVLJNJQSA-N 308.374 2.326 0 1 DEAF biogenic CC(C)CN=c1[nH]ccn2c(-c3ccc4c(=N)[nH][nH]c4c3)cnc12 1911586372 BPNDSYLVPOJLDG-UHFFFAOYSA-N 321.388 2.175 0 1 DEAF N#Cc1ccc(CC(=O)N[C@@H]2COc3ncccc32)c(Cl)c1 146645604 SPQKNRMKVBNVBV-CQSZACIVSA-N 313.744 2.399 0 1 DEAF COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CC(N)=O)CC3 299818738 CFDCIESTOPZZBH-AYBZRNKSSA-N 314.429 2.239 0 1 DEAF CN[C@@H](c1cccnc1)c1nc2cncc(Br)c2[nH]1 587221218 GFCBDPJOKVENAO-NSHDSACASA-N 318.178 2.424 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1CCN1CCOCC1 587872629 OXWXFVRZQWAJBD-UHFFFAOYSA-N 319.380 2.420 0 1 DEAF NC(=O)c1ccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2c1 587970127 ZHPJNDOOGAPASN-OXDXGRPXSA-N 309.369 2.309 0 1 DEAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587235829 QIRRFDJYCDEIJI-NEPJUHHUSA-N 321.384 2.244 0 1 DEAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2c(O)ncnc2[nH]1 586963372 LWCXTRWILSORIX-SSDOTTSWSA-N 318.362 2.106 0 1 DEAF CCc1cc(NCc2nc3ccccc3c(=O)[nH]2)c(=O)[nH]c1C 13727836 WGMVLQBTABYLIV-UHFFFAOYSA-N 310.357 2.094 0 1 DEAF CCCCN1CCc2nc(N3CCN(CCC)CC3)ncc2C1 15779571 PYGYRSOLHJINSN-UHFFFAOYSA-N 317.481 2.167 0 1 DEAF CCOC(=O)[C@H]1C(=N)Oc2c(O)cccc2[C@@H]1c1cccnc1 169730707 WXKLOPABZNHWEV-UONOGXRCSA-N 312.325 2.468 0 1 DEAF CCCOc1ccc(F)cc1-c1cc(C(=O)NCCOC)[nH]n1 61907823 HPDNRVRNOOXTIL-UHFFFAOYSA-N 321.352 2.381 0 3 DEAF C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@]2(C)O)[C@@]1(C)CO 2356567008 CQVCJRAFQMGRDD-NKQINUHBSA-N 310.434 2.178 0 1 DEAF CN1c2ccccc2N(C(N)=O)c2ccccc2S1(=O)=O 28766503 YDUAHZXGZNMNAO-UHFFFAOYSA-N 303.343 2.042 0 1 DEAF O=C(c1cccc(F)c1)N1C[C@@H]2ON=C(c3cccnc3)[C@H]2C1 74378565 WJZODOHHFKWKEW-GJZGRUSLSA-N 311.316 2.096 0 3 DEAF CCC(=O)O/C(C(=O)O)=C(/OC(=O)CC)c1ccc(O)cc1 33831852 ARVQXVLVLVKNDC-BUHFOSPRSA-N 308.286 2.052 0 1 DEAF biogenic,in-vitro CN(C)CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 72137899 SSQCNEPIMKOSPY-UHFFFAOYSA-N 305.765 2.399 0 1 DEAF Cn1cc([C@H]2CCN=C(N)N2)c2cc(Br)ccc21 45288526 AYYPHXFBLAUFSF-LLVKDONJSA-N 307.195 2.290 0 1 DEAF Cc1ccncc1N1CCN(c2ccc3c(N)nn(C)c3c2)C1=O 148493465 JCUSTPJFYZIYLZ-UHFFFAOYSA-N 322.372 2.306 0 1 DEAF CCOC(=O)c1ncn2c1CN(C(C)=O)c1cc(F)ccc1-2 653837633 HSKAMECCMJGNSZ-UHFFFAOYSA-N 303.293 2.055 0 1 DEAF Oc1nccc(N[C@H]2CCCNC2)c1-c1nc2ccccc2[nH]1 653738227 SYJDJTBZEDSLET-NSHDSACASA-N 309.373 2.494 0 1 DEAF COC(=O)c1ccc2nc(C3CCC(N)CC3)[nH]c2c1OC 587256027 ANGLOXPLSXFXEK-UHFFFAOYSA-N 303.362 2.343 0 1 DEAF COC(=O)c1cccc2nc(CSC(C)(C)C(=O)O)[nH]c12 586959016 KTEZXPMSOUHTSA-UHFFFAOYSA-N 308.359 2.446 0 1 DEAF O=C(O)/C=C/c1ccccc1-c1nc2c(O)nc(S)nc2[nH]1 586878506 FRCLMJKTJNQNKU-AATRIKPKSA-N 314.326 2.112 0 1 DEAF N=c1[nH]c2nc(CCOCc3ccccc3)nc-2c(Cl)[nH]1 587565583 FDZFKNBQKDUWPU-UHFFFAOYSA-N 303.753 2.130 0 1 DEAF CC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccccc1F 12478965 LEOCULKSUAOPQB-CQSZACIVSA-N 301.383 2.012 0 3 DEAF CN1CCN(c2nccc3nc(-c4ccccc4O)[nH]c23)CC1 1857633477 SUSUQUMBWDFGCY-UHFFFAOYSA-N 309.373 2.082 0 1 DEAF C[C@H](NC(=O)COC(=O)c1ccccc1O)[C@@H]1C[C@@H]2CC[C@@H]1C2 102482887 WHIOSCOFBHGYBV-JLNYLFASSA-N 317.385 2.490 0 1 DEAF O[C@@](Cc1ccncc1)(Cn1cncn1)c1ccc(F)cc1F 26171740 MNAADADYSFQMKK-INIZCTEOSA-N 316.311 2.082 0 1 DEAF C[C@@]1(O)C(=O)Nc2cc(Br)cc(Br)c21 13407442 XHDCVOFRPKDQQT-VIFPVBQESA-N 320.968 2.371 0 1 DEAF biogenic CO[C@@H]1Cc2c(cnn2C)C2(CCN(CCC(C)C)CC2)O1 72116493 GMHGNFNANZBJCS-INIZCTEOSA-N 307.438 2.303 0 1 DEAF Cc1ncn(-c2ccc(Nc3nccc(-c4cc[nH]n4)n3)cc2)n1 71341302 WKOVHPNOMHQDPN-UHFFFAOYSA-N 318.344 2.499 0 1 DEAF Cn1cncc1CN(CCCCN)[C@H]1CCCc2cccnc21 49115903 PWHRXAWEHKKATI-KRWDZBQOSA-N 313.449 2.434 0 1 DEAF CN1C(=N)N/C(=C\c2c[nH]c3c(Br)cccc23)C1=O 84728358 SSDMBNZIVGRMCO-YHYXMXQVSA-N 319.162 2.268 0 1 DEAF COc1ccc(NC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2C3)cc1 135637619 QSUBLOSXEHSKHX-LALPHHSUSA-N 301.342 2.389 0 1 DEAF N=C(N)c1ccc(-c2cccc(-c3ccc(C(=N)N)cn3)c2)nc1 96908132 UPYMPGKSJWULPW-UHFFFAOYSA-N 316.368 2.379 0 1 DEAF Oc1c2cc(F)ccc2nc(=S)n1CCCN1CCOCC1 253497262 FTIORCHXUGFBMP-UHFFFAOYSA-N 323.393 2.333 0 3 DEAF O=C(c1ccncc1F)n1ncc2ccc(Cl)cc2c1=O 587652355 POMXTVVVAGPCHS-UHFFFAOYSA-N 303.680 2.273 0 1 DEAF NC(=O)N1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccccc21 13745278 CLWSAXYQJAKLMN-UHFFFAOYSA-N 322.328 2.198 0 1 DEAF N=C(NC[C@@H](O)COc1ccccc1)C(Cl)(Cl)Cl 169323790 WMZADZGQWNVXBI-MRVPVSSYSA-N 311.596 2.363 0 1 DEAF CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O[P@](=O)(O)OP(=O)(O)O)C2 3647962 VZPAJODTZAAANV-MRTMQBJTSA-N 314.211 2.428 0 1 DEAF in-vitro CC(C)[C@@H](CCC(=O)O)C(=O)N1c2ccccc2C[C@@H]1C(=O)O 28263578 DNDWBNPBTHBBHR-TZMCWYRMSA-N 319.357 2.166 0 1 DEAF COc1ccc([C@H](C(=O)NC2CCCC2)N2CCOCC2)cc1 20848099 QUXWYPQSRUTHMW-QGZVFWFLSA-N 318.417 2.127 0 1 DEAF NN(CC[S@](=O)c1ccccc1)c1nc2ccccc2o1 29468143 SMWYENXAZNNTLF-OAQYLSRUSA-N 301.371 2.316 0 1 DEAF O=[S@@](/C=C\c1ccc2no[n+]([O-])c2c1)c1ccc(F)cc1 45245282 LRCWZPPNHFPFNB-GIWCCYDRSA-N 304.302 2.379 0 1 DEAF O=C1NC(=O)/C(=C/c2cccc(Cl)c2N2CCNCC2)S1 84669196 RCQQWKQETBJWOO-FLIBITNWSA-N 323.805 2.074 0 1 DEAF COc1ccc(O)c(OC)c1C(=O)OCc1ccc(O)cc1 238760100 BVPOAVLPXJZNAR-UHFFFAOYSA-N 304.298 2.472 0 1 DEAF Nc1ncc2nc(O)nc(Nc3ccc(F)c(Cl)c3)c2n1 299853709 ONHJESBVHDZVBE-UHFFFAOYSA-N 306.688 2.244 0 1 DEAF CC(=O)N1CCc2cc(-c3ccc4c(O)nc(O)nc4n3)ccc21 587559333 XXHKXCAEYSPJDE-UHFFFAOYSA-N 322.324 2.012 0 1 DEAF COC(=O)C[C@H](C)Cc1nc2cc3c(cc2[nH]1)OCCCO3 587784524 IEEJUYJLDXZUED-SNVBAGLBSA-N 304.346 2.466 0 1 DEAF COc1cnc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1Cl 587065397 YXAUSXNQZHISNG-UHFFFAOYSA-N 302.721 2.386 0 1 DEAF NC(=O)c1cccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c12 586906733 PCHVPOJBFFTKNO-MDWZMJQESA-N 305.293 2.330 0 1 DEAF CNC1=C[C@@]2(NCCc3cc(C)c(F)cc32)C(Cl)=NN1C 962095957 YOVCLPZWFVQZGI-HNNXBMFYSA-N 308.788 2.034 0 1 DEAF Cc1ccc(CN2C(=O)CSC[C@@]2(C)C(=O)NC(C)C)cc1 169304692 NZXUUMSRWUAENJ-KRWDZBQOSA-N 320.458 2.354 0 3 DEAF Oc1ccc([C@H]2C[C@@H](O)c3c(cc4c(c3O)OCO4)O2)cc1 2356444033 IACPLVRRLSRKDF-GHMZBOCLSA-N 302.282 2.384 0 1 DEAF Cc1cc(-n2cc([S@](C)=O)nc2C)cc2ccc(=O)[nH]c12 29338753 RKZRHBCMUIWFAJ-OAQYLSRUSA-N 301.371 2.068 0 1 DEAF Cn1c2c(c3ccccc31)C(=O)[C@H](CNCCc1c[nH]cn1)CC2 27737658 PCUPVYAXRMXTKE-ZDUSSCGKSA-N 322.412 2.479 0 1 DEAF CCOC(=O)C[C@@]12N[C@@](O)(Cc3ccccc31)c1ccccc12 27890746 MRANNZWGWIHILJ-RTBURBONSA-N 309.365 2.188 0 1 DEAF C[C@H](C(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1 45497308 AFTLSANLJDCKNX-LBPRGKRZSA-N 305.426 2.199 0 1 DEAF Cc1cc(CC(=O)N2CCC[C@H]2c2nc(C(C)C)no2)on1 92078160 WQQCIBOENJDYSJ-LBPRGKRZSA-N 304.350 2.396 0 1 DEAF COC(=O)c1cc2[nH]c([C@H]3CC[C@@H](O)CC3)nc2cc1OC 586900021 ZOOYXAZOSWJXRX-AOOOYVTPSA-N 304.346 2.377 0 1 DEAF COC(=O)c1ccnc2[nH]c([C@H](O)c3ccccc3Cl)nc12 587059476 RCMSRRCOCRWSTJ-GFCCVEGCSA-N 317.732 2.480 0 1 DEAF CN1[C@H]2CC[C@@H]1CC(OC(=O)c1cc(=O)[nH]c3ccccc13)C2 13731370 XCTVBULSHAYUDI-FUNVUKJBSA-N 312.369 2.310 0 1 DEAF NC(=O)c1cccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)c1 13764198 DBJHAXOSSZFVGL-UHFFFAOYSA-N 313.386 2.234 0 1 DEAF CCc1c(C)nc2nc(NCc3ccccc3OC)nn2c1O 15668924 BXYQWWJUFFVRHW-UHFFFAOYSA-N 313.361 2.321 0 1 DEAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1CCCCc1ccncc1 169304357 PCPOUHKDNCIEQO-OBRKIGFESA-N 322.408 2.457 0 1 DEAF CCOC(=O)c1cn2c(c1O)C(=O)N(Cc1ccccc1)CC2 28826606 LTBUMDNUQOPONC-UHFFFAOYSA-N 314.341 2.026 0 1 DEAF c1ccc2c3nc[nH]c(N4CCC5(CC4)OCCO5)c-3nc2c1 101622868 IIDHKAIYHWQYHM-UHFFFAOYSA-N 310.357 2.406 0 1 DEAF COCCNc1nc(NCCCN(C)C)c2sccc2n1 61926387 ZGNBTKKSXAKQGC-UHFFFAOYSA-N 309.439 2.113 0 3 DEAF O=C1NC(=O)[C@]2(CCOc3ccc(Oc4ccccc4)cc32)N1 26493452 RFBRMRMSLBQGSX-QGZVFWFLSA-N 310.309 2.296 0 1 DEAF N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccccc1)=C(O)O 69487695 NNNLIIAPUPHBQI-HNNXBMFYSA-N 312.369 2.200 0 1 DEAF endogenous,in-vitro COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccc(F)cc1)N2C 195233847 JRPRINGETIYVSV-BYNSBNAKSA-N 321.348 2.007 0 1 DEAF CCCCCS(=O)(=O)Nc1ccccc1CP(=O)(O)O 40949400 NMRNAOQBMIHIPQ-UHFFFAOYSA-N 321.335 2.296 0 1 DEAF C=C(c1ccc(Cl)cc1OC[C@@H](O)CNC)n1ccnc1 40466125 RGEZDMFGIWAMIX-ZDUSSCGKSA-N 307.781 2.015 0 1 DEAF NC(=O)c1c(N)n(-c2ccccc2F)c2nc3ccccc3nc12 299829355 LZDHMWRGGFFHNT-UHFFFAOYSA-N 321.315 2.394 0 1 DEAF N=c1[nH]c2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)nc-2c(Cl)[nH]1 586888118 WJKRXPLGAHNLII-GJMOJQLCSA-N 303.753 2.009 0 1 DEAF OC1(c2nc3cc(F)cc(Br)c3[nH]2)CCOCC1 586914327 ZQKXUMGZGWCNJA-UHFFFAOYSA-N 315.142 2.463 0 1 DEAF COc1cc2c3c(c1)O[C@](C1CC1)(C(F)(F)C(=O)O)[C@@H](C2)C3=O 587423320 WRYVWTLVXZLFGQ-BONVTDFDSA-N 324.279 2.311 0 1 DEAF CC[C@H]1OC=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587455139 JQEJQUFVWBLQDL-PSTGCABASA-N 300.310 2.073 0 1 DEAF CCS(=O)(=O)c1ccc2nc(-c3cccc(CN)c3)[nH]c2c1 587246423 JGWAIBGTZZCVCQ-UHFFFAOYSA-N 315.398 2.482 0 1 DEAF COC(=O)c1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)[nH]1 587397414 VCEWJEOUTQFNRJ-CQSZACIVSA-N 300.314 2.398 0 1 DEAF CS(=O)(=O)/C=C/c1nc2ccc(Br)c(O)c2[nH]1 586923824 WYMPVDXNTYIPEH-SNAWJCMRSA-N 317.164 2.046 0 1 DEAF Cc1nc2[nH]c(/C=C\S(C)(=O)=O)nc2cc1Br 586923235 GWRXAAVIRGGTOS-ARJAWSKDSA-N 316.180 2.044 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1nc4ccccn4n1)[C@@H](C2)C3=O 587435546 GXACPVOIAGKQGB-ZBEGNZNMSA-N 307.309 2.227 0 1 DEAF COC(=O)c1ncccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587393293 FKCVZTYYFHJYKH-CQSZACIVSA-N 312.325 2.465 0 1 DEAF C[C@@H]1C[C@@]2(CN1Cc1ccccc1)c1c(cnn1C)CCN2C 963954223 ILMCOYHWJHCSBR-DNVCBOLYSA-N 310.445 2.398 0 1 DEAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@H]2c1nc[nH]n1 962714923 UGICOAJGMLBXKR-YGRLFVJLSA-N 304.394 2.397 0 1 DEAF CNCCCCCCCC(=O)Nc1cccc2c1CNC2=O 13588311 CQUWEVUYVXXFCU-UHFFFAOYSA-N 303.406 2.429 0 1 DEAF CCO[C@H](c1cc2ccc(=O)oc2cc1OC)[C@@H](O)C(C)(C)O 14589879 SPEUNNBYNAGBGC-HZPDHXFCSA-N 322.357 2.011 0 1 DEAF biogenic,in-vitro CC(C)(C)OC(=O)[C@H]1[C@H](O)C=CC[C@H]1[S@@](=O)c1ccccc1 205700736 YFMRZADBMFZXPC-JTVJFQFKSA-N 322.426 2.442 0 3 DEAF NS(=O)(=O)c1cccc(-c2noc(-c3ccccc3)n2)c1 1857590052 IYSCIHRGIRYZLQ-UHFFFAOYSA-N 301.327 2.051 0 1 DEAF CCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1C(F)(F)F 58592403 CGLLVVYVQPRHLQ-LBPRGKRZSA-N 314.307 2.333 0 1 DEAF CN(C)[C@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O 13379865 UBAMMGHQGXPKOD-GFCCVEGCSA-N 311.179 2.488 0 1 DEAF biogenic O=C(O)c1ccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c(O)c1 137837758 ZAJNCKKAXYLJOB-UHFFFAOYSA-N 324.292 2.174 0 1 DEAF Oc1ccc(Cc2nnc3ccc(-c4cccnc4)nn23)cc1 140310461 ZFPBESMGNHNDBS-UHFFFAOYSA-N 303.325 2.483 0 1 DEAF Cc1cc2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc2c(C)n1 587141888 YIYKNKSMUCJTHM-UHFFFAOYSA-N 320.349 2.028 0 1 DEAF Nc1cccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1C(=O)O 587250828 SJEXHAVKSGPYPS-UHFFFAOYSA-N 322.324 2.395 0 1 DEAF C[C@@H](C(=O)O)n1cccc1[C@@H]1NCCc2nc3ccccn3c21 962981925 HTIQXLRDXKEVFC-NHYWBVRUSA-N 310.357 2.017 0 1 DEAF CC1=CC[C@H](C(C)(C)OC(=O)CSC[C@H](O)CO)CC1 1857747370 RVDWSMMLQWPSQS-QWHCGFSZSA-N 302.436 2.141 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)OCC[n+]1ccccc1 13761080 OMKZERCWCWXREN-UHFFFAOYSA-O 307.757 2.075 0 1 DEAF Cc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1C 14974617 OOPLEVVGBATVMA-UHFFFAOYSA-N 302.769 2.430 0 1 DEAF O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCc1cccnc1 201544 YZWYKTGFDDHVMJ-UHFFFAOYSA-N 309.325 2.120 0 1 DEAF COc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CC[C@H]2C 3795897 VFMMMIYNLXXETQ-SNVBAGLBSA-N 313.405 2.184 0 1 DEAF CC[C@H]1C(=O)N(CC)[C@H]2SC(c3ccccc3)=NN2C1=O 28767589 GYDIYJLETUTCME-XHDPSFHLSA-N 303.387 2.096 0 1 DEAF O=C(CC(=O)c1nnn[nH]1)c1ccc(OCc2ccccc2)cc1 103139682 FSNOGCNLQDSITP-UHFFFAOYSA-N 322.324 2.234 0 1 DEAF CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(C=O)c1 28351330 RMWVPPAUBDAKSN-UHFFFAOYSA-N 312.369 2.355 0 1 DEAF CCCn1c(=O)n(CC)c(=O)c2cnc3c(OC)cccc3c21 117800264 UUMJILIRWRRMQI-UHFFFAOYSA-N 313.357 2.150 0 1 DEAF COC1=C2C[C@H](C(C)(C)O)O[C@H]2N(C)c2c(OC)cccc21 2356811077 BDUXTIXPIIMLHH-CZUORRHYSA-N 305.374 2.388 0 1 DEAF CC(=O)OC[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C 36177053 SSYJHBOBILTUDS-QZWWFDLISA-N 317.385 2.258 0 1 DEAF CCCCN1C(=O)N2Cc3cc(OC)ccc3[C@@H]2CS1(=O)=O 96020200 SFVUOPWNJYVJHK-AWEZNQCLSA-N 324.402 2.117 0 3 DEAF C[C@@H](O)c1ncc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)s1 587022602 RQJUEXXXGFGFPM-ZCFIWIBFSA-N 316.342 2.071 0 1 DEAF O=C1CSC[C@H](c2nc3cccc(Br)c3[nH]2)N1 587044376 UVGZIXYPOAYEFA-MRVPVSSYSA-N 312.192 2.230 0 1 DEAF CC(=O)NC1(c2nc3ccc(C(N)=O)cc3[nH]2)CCC(C)CC1 587233705 AKCOGCJQTOPKRZ-UHFFFAOYSA-N 314.389 2.203 0 1 DEAF Ic1cncc(-c2nc3cncnc3[nH]2)c1 587184789 MZKLHKSZEZENED-UHFFFAOYSA-N 323.097 2.020 0 1 DEAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cnnc(O)c2[nH]1 587109377 NWSSNJOKOZYUPO-UHFFFAOYSA-N 324.218 2.443 0 1 DEAF CC(C)(C)C(=O)N1Cc2n[nH]c(=O)c3cccc4[nH]c(c2c43)C1 150197651 HTRPLWGQNMXGRD-UHFFFAOYSA-N 310.357 2.293 0 1 DEAF Clc1nc(NC[C@@H]2CCCO2)c2ncn([C@H]3CCCO3)c2n1 1857768399 YTWVFICXGDFDLT-VHSXEESVSA-N 323.784 2.380 0 1 DEAF CC(C)=C[C@H]([C@H](O)c1ccccc1)S(=O)(=O)c1nccn1C 6244551 CFEOWPZPPTTXTC-HUUCEWRRSA-N 320.414 2.262 0 1 DEAF CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1 53683329 PUMVONFFLKPPIM-CQSZACIVSA-N 311.389 2.407 0 1 DEAF in-vivo CC(=O)Oc1ccccc1C(=O)OCC(=O)N(C(C)C)C(C)C 27857950 WRGWFXXPBRCSIH-UHFFFAOYSA-N 321.373 2.414 0 1 DEAF CC(=O)OC[C@]1(O)CC[C@@H]2[C@@H]3[C@H]1CC[C@@]3(C(=O)O)CC2(C)C 2356693781 OXEKRCITAJZJEQ-BTWAPCQXSA-N 310.390 2.218 0 1 DEAF COc1cc(N(C=O)[C@H](C)CCC(=O)O)c2ncccc2c1 2356826262 HWLCTPIUUFQVEK-LLVKDONJSA-N 302.330 2.460 0 1 DEAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cn3)cc2)nc1 36476158 QTCFWWXUDBNBMP-UHFFFAOYSA-N 316.368 2.379 0 1 DEAF CN[C@@H]1CCN(c2nc(N)nc3c2sc2ccc(F)cc23)C1 73195668 GOBPOEPRCOWZKN-SECBINFHSA-N 317.393 2.364 0 1 DEAF O=C(O)CSc1n[nH]c(-c2cccc(-c3cnccn3)c2)n1 219722698 TVCPAYAWSRBORE-UHFFFAOYSA-N 313.342 2.105 0 1 DEAF Nc1nc(-c2ccccc2)cc2nn(Cc3ccccc3)c(=O)n12 71316047 JBMVASQZBRFOLA-UHFFFAOYSA-N 317.352 2.189 0 1 DEAF Cc1cnc(N2CCOCC2)nc1NCc1ccccc1F 82212823 GBBBDFGLDMSERA-UHFFFAOYSA-N 302.353 2.373 0 1 DEAF Cc1cnn2c1n[n+]([O-])c1ccc(OCc3ccccc3)cc12 95574418 DOLYCIMBMMTGHJ-UHFFFAOYSA-N 306.325 2.403 0 1 DEAF COc1ccc(OC)n1-c1nc(N2CCCCC2)ncc1F 587944699 IACDSDUFJPNQDF-UHFFFAOYSA-N 306.341 2.414 0 1 DEAF CCCc1c(O)ccc2c1O[C@]1(CC(=O)NC1(C)C)CC2=O 587483778 LNOZMGJTCYOAQM-KRWDZBQOSA-N 303.358 2.347 0 1 DEAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(F)cnc2[nH]1 586961866 MIMMRQJGBOQSDJ-YFKPBYRVSA-N 306.326 2.028 0 1 DEAF c1ccc(-c2cc(NCCc3ccncc3)n3ncnc3n2)nc1 1772589381 KAVRUBSYBCWUFG-UHFFFAOYSA-N 317.356 2.236 0 1 DEAF O=C1CCC2(C[C@@H]1CC[S@](=O)c1ccccc1)OCCO2 5924597 LQCLCMHZLROSCH-YEJXKQKISA-N 308.399 2.297 0 1 DEAF CC(C)OC(=O)C1=C(C(F)(F)F)NC(=O)N[C@H]1c1ccco1 1857592892 CQLOJTQQPXYDBZ-VIFPVBQESA-N 318.251 2.402 0 1 DEAF COCCNC(=O)c1cnn(-c2cccc(C)c2)c1-n1cccc1 7006021 DFUMDKCTAOIJNP-UHFFFAOYSA-N 324.384 2.348 0 1 DEAF CCOC(=O)CCCN1N=C2c3ccccc3C[C@@H]2CC1=O 103301528 KMWBWAJFSROQPE-CYBMUJFWSA-N 300.358 2.139 0 1 DEAF NC(=O)C1CCN(c2c(Cl)cncc2-c2cccnc2)CC1 117584500 RYNNXRZMBXJEEW-UHFFFAOYSA-N 316.792 2.499 0 1 DEAF Cc1nc2ncnn2c2c1CCN2[C@@H](C)COc1ccccc1 28018096 ZOPDZFDHCTUFJN-LBPRGKRZSA-N 309.373 2.263 0 1 DEAF COc1ccc([C@H]2CC(=O)Nc3c2nc2n3CCCC2)cc1O 67947125 ZBZFMOJEZKEAOF-LLVKDONJSA-N 313.357 2.408 0 1 DEAF COC(OC)[C@@H]1OC(C)(C)O[C@H]1Cc1cnc2ccccc2n1 28817345 LVWCNTGHYMPCJG-LSDHHAIUSA-N 318.373 2.311 0 1 DEAF CCOC(=O)[C@H]1Cc2ccccc2N1C(=O)CC[C@H](C)C(=O)O 28261878 HSWKRUJJVQSUAB-SMDDNHRTSA-N 319.357 2.008 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@H]2C[C@H]1[C@H]3[C@H]5O 2356632942 VBEQZFNVRMPLSM-PQFCAMONSA-N 308.425 2.156 0 1 DEAF CCOC(=O)C1=C(Nc2ccc(Cl)cc2)N=CN2CCN=C12 45284674 NAYVWKITQXXPIX-UHFFFAOYSA-N 318.764 2.283 0 1 DEAF NC(=O)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12 45285914 XAUATGLGKLEUAX-UHFFFAOYSA-N 309.321 2.400 0 1 DEAF in-vivo O=C1C[S@](=O)[C@@]23c4cc5ccccc5n4CC[C@H]2CCCN13 195775577 JRJNKCMPFWGBFE-OLPMXTGOSA-N 314.410 2.199 0 1 DEAF Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1C=C1 95921146 JZWYJVCNMUUCMM-UHFFFAOYSA-N 304.371 2.484 0 1 DEAF in-vitro COc1ccc(-c2cc(C)c(=N)n(CCCC(=O)O)n2)cc1 377819843 DTJZOCXCDOLEPH-UHFFFAOYSA-N 301.346 2.211 0 1 DEAF CCS(=O)(=O)NCCCc1nc2cc(Cl)cc(C)c2[nH]1 586941925 DWIVJRUPZREDBY-UHFFFAOYSA-N 315.826 2.397 0 1 DEAF Nc1nccc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c12 587173952 DNYIPLYTXALEGX-NSHDSACASA-N 310.336 2.403 0 1 DEAF CN(C)CCOc1ccc2nc(Cc3cccnc3N)[nH]c2c1 587253960 OAZMHNQNXBQARX-UHFFFAOYSA-N 311.389 2.071 0 1 DEAF N[C@H](Cc1nc2cncnc2[nH]1)c1ccc(Br)cc1 586997014 LHHLANZHVQQDGG-SNVBAGLBSA-N 318.178 2.358 0 1 DEAF CCOC(=O)C(=O)C[C@@]1(CC)CC(=O)c2cc(C)cc(N)c2O1 587400873 SDOUHRUPLNDYPS-QGZVFWFLSA-N 319.357 2.214 0 1 DEAF FC(F)CN[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772605044 CUTWUXWOZUHAJZ-MGCOHNPYSA-N 320.347 2.487 0 1 DEAF NCCc1c[nH]c(-c2cccc(I)c2)n1 13741027 OPICWPJAKDPOOB-UHFFFAOYSA-N 313.142 2.183 0 1 DEAF in-vitro CC1=C(C(=O)O[C@@H](C)C(F)(F)F)[C@@H](c2ccco2)NC(=O)N1 1857553182 OWZMMDJVUCZIRN-OIBJUYFYSA-N 318.251 2.402 0 1 DEAF Cc1cc(OC[C@H]2CCO2)cc(C(=O)Nc2ccc(F)cn2)n1 1857612594 HZPAZQPTLWDCSW-GFCCVEGCSA-N 317.320 2.344 0 1 DEAF COc1cccc(CNC(=O)c2cnc(-c3ccncc3)nc2)c1 63540034 XRAMQMPTFUGPMI-UHFFFAOYSA-N 320.352 2.477 0 1 DEAF COc1cc2c(cc1OC)[C@@H]([C@@H]1C=C(C)C(=O)O1)N(C)CC2 26575684 QHTZKKALFSBVCU-HOTGVXAUSA-N 303.358 2.105 0 1 DEAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)[C@@H](OC)C2=O 2356688096 LYMBVZZATPTWFW-IRXDYDNUSA-N 316.309 2.438 0 1 DEAF Cn1c2c(c3ccccc31)C(=O)[C@@H](CNCCc1c[nH]cn1)CC2 27737664 PCUPVYAXRMXTKE-CYBMUJFWSA-N 322.412 2.479 0 1 DEAF Cc1ccc(Cc2nc3c(O)nc(N)nc3[nH]2)cc1C(F)(F)F 587095319 DCTFDKDTLYORNA-UHFFFAOYSA-N 323.278 2.559 0 1 DEAF Cc1ccc(C)c(OCc2cc(C(=O)N3CC[C@H](O)C3)no2)c1 11816224 CLBCGLOIEOSFKI-ZDUSSCGKSA-N 316.357 2.077 0 3 DEAF O=c1c2ccccc2c(-c2ccccn2)nn1CCn1ccnc1 13600534 ZRQNDEXCPCNSBJ-UHFFFAOYSA-N 317.352 2.355 0 1 DEAF NC1(Cc2ncc(-c3ccc(OC(F)(F)F)cc3)[nH]2)COC1 207274451 QMSYRAZMYGWQJB-UHFFFAOYSA-N 313.279 2.246 0 1 DEAF CC(C)=C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N[C@H](C)C(=O)N12 209982438 AORFJRDEHPKMGH-XFBWCDHKSA-N 323.396 2.447 0 3 DEAF N[C@H]1CN(c2cccnn2)CC[C@@H]1c1cc(F)c(F)cc1F 28707328 VGFMBAQKQRINAI-OTYXRUKQSA-N 308.307 2.215 0 1 DEAF CCc1cc(O)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1F 64426674 ZKFYKFLDTDNMAW-LBPRGKRZSA-N 324.396 2.316 0 1 DEAF Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3cccs3)c12 28565074 CFCOQYROFLFNOU-UHFFFAOYSA-N 306.372 2.346 0 1 DEAF O=C(OC(c1ccccc1)c1ccccc1)[C@H]1CN2C(=O)C[C@H]2O1 2356677424 CEEBXOCAKPHCTA-NVXWUHKLSA-N 323.348 2.276 0 1 DEAF COC(=O)C1=CC(O)=C[C@@H]2Oc3cc(C)cc(OC)c3C(=O)[C@@H]12 2356798035 OUKNQLCVSXBMES-KBPBESRZSA-N 316.309 2.118 0 1 DEAF CCOc1ccccc1-c1nc(CN2CCN(C)CC2)co1 72183210 DMNHKFKXXACQAO-UHFFFAOYSA-N 301.390 2.488 0 1 DEAF Cc1cc(Nc2nc(N)nn2C(=O)NC(C)C)ccc1Cl 584904893 HSFMSVIZAIBADX-UHFFFAOYSA-N 308.773 2.532 0 1 DEAF in-vitro CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cnnc(O)c2[nH]1 586962000 ADLDCQWNQUIMLT-MRVPVSSYSA-N 318.362 2.106 0 1 DEAF O=C(O)C1=C[C@H](c2ccc(F)cc2)C[C@H](OCCCCO)O1 13657361 NJPABYQXFFFBJI-SWLSCSKDSA-N 310.321 2.413 0 3 DEAF C[C@@H](O)CNC(=O)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 166742645 KBHMLWZFGUUFHK-SNVBAGLBSA-N 313.332 2.480 0 1 DEAF O=C(O)CN(CCSc1ccc2ccccc2c1)CC(=O)O 28769482 CBALPZZCDCBLHK-UHFFFAOYSA-N 319.382 2.403 0 1 DEAF CCOC(=O)c1c(C)c(C(=O)NC[C@H]2CCCO2)c(C)n1CC 4077107 QMHVCUWBARROGQ-CYBMUJFWSA-N 322.405 2.210 0 3 DEAF CCCN1CCCC[C@@H](NC(=O)c2c(F)cccc2F)C1=O 199262456 HJGHGJZDFYSUIR-CYBMUJFWSA-N 310.344 2.486 0 3 DEAF CCCCNC(=O)[C@H]1CCCN(C(=O)c2csc(CC)n2)C1 82069511 LVPAKZWYCJHBNV-LBPRGKRZSA-N 323.462 2.474 0 1 DEAF CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(C)cc2)cc1 97950509 MRYZJTBCWQWLBP-UHFFFAOYSA-N 319.386 2.259 0 1 DEAF CC(=O)O[C@H]1C[C@@]2(C)C(=O)CCC(C)=C2[C@H]2OC(=O)[C@@H](C)[C@H]12 238759324 ATWFGCRPHGGEQP-BZDSGMRHSA-N 306.358 2.185 0 1 DEAF Nc1ccc(F)c(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1 587141979 HDZAIISVZDTQBK-UHFFFAOYSA-N 321.333 2.122 0 1 DEAF COc1cc2c3c(c1)O[C@H](CNC(=O)C1CCCC1)[C@@H](C2)C3=O 587432002 JGMKASYGAPNKNG-UKRRQHHQSA-N 315.369 2.118 0 1 DEAF COc1cc(C)c(N)c(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587250523 XXVKMMADMOQCDI-UHFFFAOYSA-N 321.344 2.105 0 1 DEAF Oc1nc(O)c2cc3c(nc2n1)CCC[C@H]3c1ncccc1O 587557547 KERSABMUBAAZML-MRVPVSSYSA-N 310.313 2.005 0 1 DEAF Cc1cn(C2CCN(CCc3ccccc3)CC2)c(=O)nc1O 1772605375 APJDHNYZBATWPX-UHFFFAOYSA-N 313.401 2.137 0 1 DEAF CC(C)(C)NC[C@@H](O)c1ccc(O)c([C@@H](O)CNC(C)(C)C)c1 169346295 WZYNQTSYOVSAGZ-CVEARBPZSA-N 324.465 2.235 0 1 DEAF O=C(/C=C/c1ccccc1)NC[C@H](O)c1cccc2c1OCO2 1857750243 YDFKWSIUEHIOFJ-FEAKQIBJSA-N 311.337 2.278 0 1 DEAF COCC(=O)NC1C[C@H]2CCC[C@H](C1)N2Cc1ccccc1 1370490 BSEMGHWNBOAXMN-IAGOWNOFSA-N 302.418 2.335 0 1 DEAF c1ncc(-c2ccc3c(c2)OCO3)c(NCCc2cnc[nH]2)n1 4239482 RODALHKTSMJXEL-UHFFFAOYSA-N 309.329 2.250 0 1 DEAF COc1c2c(c(O)c3c1OC[C@@H](c1ccccc1)[C@H]3O)OCO2 59729528 ZMBBHXKABSUVRA-CMPLNLGQSA-N 316.309 2.339 0 1 DEAF Cc1nc(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)co1 26578573 ZSGHIPYAVGGDPQ-ZDUSSCGKSA-N 318.354 2.456 0 1 DEAF CC=CC(C)=C[C@H](C)C(=O)C[C@H]1C[C@H](CC(N)=O)CC(=O)O1 2356597380 FFZDOSTVPSVWNB-BFHYXJOUSA-N 307.390 2.301 0 1 DEAF C[C@H](O)C[C@@H]1CC[C@]23C(=O)C[C@@H]4C[C@H](C)C[C@@H](O)[C@]42CCCN13 2356673056 ADOVHGGEHQBHMV-DBQFFBIKSA-N 321.461 2.121 0 1 DEAF COc1ccc(-c2cc(C(=O)NC3CC3)nc(C)c2CN)cc1 66112806 UYLAALLXBOBSPB-UHFFFAOYSA-N 311.385 2.417 0 1 DEAF CC[C@H]1[C@@H]2[C@@H]3CCC(=O)N3CCC[C@H]2O[C@]12C=C(C)C(=O)O2 40943363 DVRWOSGUHQABHJ-SCYMPEOESA-N 305.374 2.012 0 1 DEAF biogenic,in-vitro CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CCCN4CCC[C@@H]1[C@@]34C[C@@H](C)[C@H]2O 257408740 DQWOXVBLNUYKHM-FKGILJEKSA-N 307.434 2.200 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(Cc3ccccc3OC1=O)O2 587410793 ZIGLXUAXPJPMHH-GOSISDBHSA-N 309.321 2.443 0 1 DEAF CC1(C)OC(=O)C(c2nc3c(Cl)c(Cl)cnc3[nH]2)=C1N 587255073 DGQDJSIRUMAZLF-UHFFFAOYSA-N 313.144 2.270 0 1 DEAF CCOC(=O)[C@@H]1CC(C)(C)Cc2cc3c(O)nc(O)nc3nc21 587559277 HWCDWRBOVHPUGM-SNVBAGLBSA-N 317.345 2.055 0 1 DEAF CC(C)(C)Oc1cc(-c2nc3c[nH]c(=N)[nH]c-3n2)c(N)cc1F 587135748 CSFZCPRFPZXRIP-UHFFFAOYSA-N 316.340 2.283 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3c(cn1)OCCO3)O2 587395616 SNACOFXRHKOWFO-CQSZACIVSA-N 312.325 2.450 0 1 DEAF COc1ccc(-c2nnc(N(C)C(=O)[C@@H]3CCOC3)s2)cc1 5000272 MCDCJWLWBMBRCK-LLVKDONJSA-N 319.386 2.213 0 3 DEAF Nc1ccc2c3c(cccc13)C(=O)N([C@H]1CN3CCC1CC3)C2=O 13899817 GGQMXMGHFNPCQV-INIZCTEOSA-N 321.380 2.112 0 1 DEAF CC[C@]1(c2cccc(C)c2)C(=O)N(C(=O)OC)N1C(=O)OC 15924760 HBHURSUORSLAHL-HNNXBMFYSA-N 306.318 2.192 0 3 DEAF O=C(O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 205759817 JSAHWQGZZIADQC-UHFFFAOYSA-N 306.285 2.114 0 1 DEAF Nc1c(Cl)cc(C[C@@H](N)C(=O)O)cc1-c1cccc(O)c1 1857645932 GLDASIJUGLDZLF-CYBMUJFWSA-N 306.749 2.249 0 1 DEAF N[C@@H](Cc1cc(Cl)c(O)c(-c2cccc(O)c2)c1)C(=O)O 1857760736 YZYWPCADDOEMPM-ZDUSSCGKSA-N 307.733 2.373 0 1 DEAF O=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)NC(=O)NC1CCCC1 4870012 JAVHWSZUKYOSCI-YNEHKIRRSA-N 322.405 2.124 0 1 DEAF C[C@@H](CCn1c(=O)[nH]c2c(Cl)cccc2c1=O)n1ccnc1 26381431 PEGRXSYAOLMIDU-JTQLQIEISA-N 318.764 2.191 0 1 DEAF Cc1cc(Br)c(N)c(C)c1O[C@H](C)C1=NCCN1 27714457 ODFXREFMOBKMNF-SECBINFHSA-N 312.211 2.417 0 1 DEAF Cn1cnc(S(=O)(=O)Nc2nc3cc(Cl)ccc3o2)c1 36241918 RDEATXXVDWKZJT-UHFFFAOYSA-N 312.738 2.016 0 1 DEAF O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc2[nH]c3c(c2c1)CCNC3=O 253658804 AGAIKUOCMSBANK-XMZIXOGTSA-N 323.396 2.372 0 1 DEAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2c(N)ccnc2[nH]1 587042601 NHAHKCZGFADCRB-VIFPVBQESA-N 305.407 2.160 0 1 DEAF Cn1cc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c(C(F)(F)F)c1 587112608 OTQIUNGBVPCEGK-UHFFFAOYSA-N 316.674 2.395 0 1 DEAF CC(=O)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586967024 RKLYBDDBWORVJO-UHFFFAOYSA-N 316.342 2.259 0 1 DEAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 587783982 CDJPKEJHCIMKHO-GHMZBOCLSA-N 310.313 2.002 0 1 DEAF COC(=O)c1ccnc2[nH]c(C34CCC(CO)(CC3)CC4)nc12 586898440 ICNVGINLLPNSRF-UHFFFAOYSA-N 315.373 2.329 0 1 DEAF CCCc1c(O)cc2ncn(-c3ccc(O)cc3)c(=O)c2c1O 13685411 ARQDNUCTLULQBK-UHFFFAOYSA-N 312.325 2.455 0 1 DEAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C[C@H]1C=CC(=O)O1 13823418 USMLAOXPTZITDG-QZSAOPTASA-N 313.397 2.398 0 1 DEAF CCn1cc(-c2cc3c(-c4cc(CO)ccn4)n[nH]c3cn2)cn1 205250659 NFADRJNEMVIUNS-UHFFFAOYSA-N 320.356 2.396 0 1 DEAF CCOC(=O)C1=C(C(F)(F)F)NC(=O)N[C@H]1c1ccoc1 1857567767 MOOHQXJUPVCHSS-QMMMGPOBSA-N 304.224 2.013 0 1 DEAF C[C@@H](O)c1ccccc1-c1nc(=N)[nH]c(=NCc2ccccc2)[nH]1 1857588031 DEVOVYHTORALFY-GFCCVEGCSA-N 321.384 2.038 0 1 DEAF CN1CCN(C(=O)c2cccc(-c3cccc4nccn34)c2)CC1 61904816 PTWNVYUVTJWJRZ-UHFFFAOYSA-N 320.396 2.389 0 3 DEAF CCNCCCNCCCCNCCCNCC(CC)CC 34893753 VGXLAHJUBFFRLT-UHFFFAOYSA-N 314.562 2.361 0 1 DEAF CNC(=O)Nc1cc(-c2ccccc2OC)sc1C(N)=O 72120351 COSAPENZINNXAK-UHFFFAOYSA-N 305.359 2.274 0 1 DEAF O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O 40845833 PGFKGCXAAGKMSH-UHFFFAOYSA-N 319.449 2.026 0 1 DEAF CC(/C=C/C(=O)N1CCOCC1)=C\c1ccc2c(c1)OCO2 40914418 XSDNCVHJXVHUBO-KOCYTZDNSA-N 301.342 2.234 0 1 DEAF NC(=O)c1sc2nc(-c3ccc(C(=O)O)cc3)ccc2c1N 95602215 RSTMZERGUQUUOG-UHFFFAOYSA-N 313.338 2.343 0 1 DEAF CC[C@H]1CC(=O)[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@H]13 253634956 QSKKOOHSRYUZQA-SLPBDMQCSA-N 313.397 2.266 0 1 DEAF C=CC(=O)Nc1cccc(-c2nccc(=Nc3cc(C)[nH]n3)[nH]2)c1 473095915 XXOBXNIDTITKIH-UHFFFAOYSA-N 320.356 2.465 0 1 DEAF OC[C@@H]1CN(Cc2ccccc2)C[C@@H](O)[C@H]1c1ccc(F)cc1 653916421 WTDRMSSXJNAVPA-UHOSZYNNSA-N 315.388 2.395 0 1 DEAF CNS(=O)(=O)Oc1ccc(NC(=O)C2CCCCC2)cc1 653848300 LVOSJLYBAGTZHD-UHFFFAOYSA-N 312.391 2.048 0 1 DEAF CCS(=O)(=O)c1ccccc1-c1nc2ccc(OC)nc2[nH]1 586921885 HFLNEPYEOKDXOT-UHFFFAOYSA-N 317.370 2.427 0 1 DEAF Oc1nc(S)nc2[nH]c(Cc3c(F)cncc3Cl)nc12 587177010 LCYLXHNYKYEAPC-UHFFFAOYSA-N 311.729 2.126 0 1 DEAF COC(=O)c1ccnc2[nH]c(-c3ccc(OC)nc3Cl)nc12 587084052 SZBFULKTMRJNPU-UHFFFAOYSA-N 318.720 2.469 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C(=O)NC(C)C 587870814 SJKYMLXECAWTIO-UHFFFAOYSA-N 319.336 2.253 0 1 DEAF N=c1[nH]c2nc(-c3cncc(C(F)(F)F)c3)nc-2c(Cl)[nH]1 587115022 DKKKAZDLRYQVPT-UHFFFAOYSA-N 314.658 2.451 0 1 DEAF CC(C)c1nn(C)c2c1[C@@]1(C[C@@H](N)c3cc(F)ccc31)NCC2 962923256 YPTMORCPLYZPHG-KDOFPFPSSA-N 314.408 2.475 0 1 DEAF COC(=O)CCCC[C@H]1N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963549043 IPYODWFETDSMFW-KGLIPLIRSA-N 321.373 2.074 0 1 DEAF O=c1cc(Sc2cccc(C(F)(F)F)c2)nc(O)n1O 1857653423 KAPPVWDHYWKMCP-UHFFFAOYSA-N 304.249 2.356 0 1 DEAF COC(=O)[C@H]1CSC(c2nc3ccc(OC)cc3s2)=N1 205195231 LXXMNFLIPURDNB-SECBINFHSA-N 308.384 2.340 0 1 DEAF CO[C@@H]1C=C[C@](C)(O)C=CC(=O)O[C@H](C)[C@@H](C)C[C@@H](O)C=C1C 2356437759 GZJQDFBTMCOBJG-IGBMMGQUSA-N 324.417 2.144 0 1 DEAF CCC(CC)Oc1ncnc2c1ncn2[C@@H]1CC[C@H](CO)O1 27216118 LRXCMYLHVGRXSW-NEPJUHHUSA-N 306.366 2.064 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@@H](C)[C@H]4[C@@H](C2)N(C)CC[C@@]314 100798860 XENDXLLQEKTAFL-DKJYGPGNSA-N 313.397 2.179 0 1 DEAF CC1(C)CC2=NCN(CCCN3CCOCC3)CC2=C(O)C1 101481388 UYJCWFUHJWQGPJ-UHFFFAOYSA-N 307.438 2.055 0 1 DEAF CC(C)[C@H](CCC(=O)O)C(=O)N1c2ccccc2C[C@H]1C(=O)O 28263589 DNDWBNPBTHBBHR-JSGCOSHPSA-N 319.357 2.166 0 1 DEAF COC1=C2C[C@H](C(C)(C)O)O[C@@H]2N(C)c2c(OC)cccc21 2356811076 BDUXTIXPIIMLHH-CJNGLKHVSA-N 305.374 2.388 0 1 DEAF CCOC(=O)[C@@]1(C)CCCN1C(=O)c1ccc(OC)c(F)c1 61927588 BKPOUXXLKJYFKQ-MRXNPFEDSA-N 309.337 2.392 0 3 DEAF CC(C)C[C@H]1COc2cc(NC3CC3)ccc2S(=O)(=O)N1 72135050 ITTXBEXQUNKKOH-ZDUSSCGKSA-N 310.419 2.346 0 1 DEAF CCCNC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12 34817216 YDIMAGIFBJMZRC-QMTHXVAHSA-N 323.190 2.185 0 1 DEAF CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@H]2CCC[C@@H](C)[C@]21C 13486285 YRYLPGBBQAUIFV-OZLOJKLOSA-N 308.374 2.326 0 1 DEAF biogenic Cc1c(C(=O)c2ccccc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] 71317921 RXXCEGUTKCXZCO-UHFFFAOYSA-N 314.728 2.299 0 1 DEAF C[C@@H](CNC(=O)C1=CC(C)(C)NC1(C)C)NCc1cccs1 40466765 HLBFECCJWJJGAC-LBPRGKRZSA-N 321.490 2.429 0 1 DEAF COc1cc2c(cc1OC)[C@]13C[C@@H](O)CCC1=CCN3CC2 84153814 JLDPNTRSEOSACQ-KSSFIOAISA-N 301.386 2.242 0 1 DEAF biogenic,in-vitro COC(=O)c1cc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2cn1 587243445 DMXUISUBMSJSCH-BQYQJAHWSA-N 322.324 2.396 0 1 DEAF Nc1ncccc1Cc1nc2c(F)cnc(Br)c2[nH]1 587253263 FBBQYYQPXDJOTE-UHFFFAOYSA-N 322.141 2.428 0 1 DEAF COc1ccc(S(=O)(=O)Cc2nc3ccc(C)nc3[nH]2)cc1 586919997 CFABJTNQIWMJSK-UHFFFAOYSA-N 317.370 2.249 0 1 DEAF COc1ccc(/C=C2\N=C3SCCCN3C2=O)cc1OC 1100825 KPWCPPBAOAAQRC-FLIBITNWSA-N 304.371 2.380 0 1 DEAF O=C(NCCc1ccccc1Cl)Nc1ncnc2[nH]cnc12 169316759 NXHNKDNYLFHQFL-UHFFFAOYSA-N 316.752 2.371 0 1 DEAF Cc1noc(C)c1Cn1cc(NC(=O)c2ccc(O)cc2)cn1 1857584370 PWXUDGREWRETTH-UHFFFAOYSA-N 312.329 2.494 0 1 DEAF CCC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1 1857596553 ZXTYIIDDTFQCGV-UHFFFAOYSA-N 300.406 2.421 0 1 DEAF CCN1C[C@H]2CN(C)C[C@H](C1)C2OC(=O)c1ccc(Cl)cc1 2017590 PMCPYLGCPSNSLS-ZIAGYGMSSA-N 322.836 2.379 0 1 DEAF in-man CC(C)Nc1nc(-c2ccc(CO)cc2)cc2ncn(C)c(=O)c12 115624297 SYADJVPSDGUOCT-UHFFFAOYSA-N 324.384 2.308 0 1 DEAF CC(=O)NCCN1C(=O)S/C(=C\CCc2ccccc2)C1=O 58603366 QTDDBIIMNKZVAM-ZROIWOOFSA-N 318.398 2.335 0 1 DEAF Cc1cc(C)c(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)c(C)c1 64512035 HVJSJHOFRJRHNU-RFGFWPKPSA-N 303.358 2.429 0 1 DEAF Oc1nc(-c2ccncc2)ncc1-c1ccnc(NC2CC2)n1 299849413 JOCYEBBCYZNUOW-UHFFFAOYSA-N 306.329 2.276 0 1 DEAF CC(=O)c1cnn(C)c1[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587391179 LHVULAQCKIDWKI-KRWDZBQOSA-N 313.357 2.394 0 1 DEAF O=C(Cn1cc(Cl)cn1)n1ncc2ccc(Cl)cc2c1=O 587651839 PRVYSYVLJYYQJZ-UHFFFAOYSA-N 323.139 2.240 0 1 DEAF CC[C@@H]1OC=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587455137 JQEJQUFVWBLQDL-BWACUDIHSA-N 300.310 2.073 0 1 DEAF COc1cccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c12 587141941 ZZXPQMXAUZDXDB-UHFFFAOYSA-N 321.333 2.025 0 1 DEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn[nH]2)N1 587796641 QUNKMCLKMYCNIF-SREIQFSDSA-N 311.158 2.330 0 1 DEAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cc3ccncc3[nH]1)NCC2 962924633 LBPUINLHUWDCTA-GOSISDBHSA-N 320.396 2.500 0 1 DEAF COc1ccc2c(c1)C(OC(C)C)=C(C(=O)NC(C)C)S2=O 13603793 GIKVVIQWRAECBY-UHFFFAOYSA-N 323.414 2.435 0 1 DEAF C/C=C(\c1cc(OC)c(OC)c(OC)c1)c1cnc(N)nc1N 13760476 INKUWRYTZMLPQI-BJMVGYQFSA-N 316.361 2.118 0 1 DEAF COC(=O)/C=C/CNC(=O)c1cc(-c2ccc(C)cc2)no1 169345856 OBIQTMYPBGSREQ-ONEGZZNKSA-N 300.314 2.109 0 1 DEAF N=C1c2nc[nH]c2N(Cc2ccc(Cl)cc2)C2=NCCN12 28222055 MFUSRNVIDOJLCR-UHFFFAOYSA-N 300.753 2.080 0 1 DEAF O=C(NCCO)c1c(-c2ccccc2F)noc1-c1ccoc1 2483242 NKFDJMPQMCEQTJ-UHFFFAOYSA-N 316.288 2.463 0 1 DEAF Cc1ccc(NC(=O)NS(=O)(=O)[C@@H]2CCCCCC2=O)cc1 103206532 UVGULRWAEMZBGP-CQSZACIVSA-N 324.402 2.348 0 1 DEAF CO[C@H]1C[C@]23[C@H](C(C)(C)C)C[C@H]4OC(=O)[C@@]5(CC=C[C@@]452)O[C@@H]3O1 103143414 JGTSHUMLCGQAAE-CWEOLIBTSA-N 320.385 2.398 0 1 DEAF OC[C@@H]1CC[C@@H](n2cnc3c(NC4CC4)cc(Cl)nc32)O1 27329491 NPHSVQBTMSBPPV-CABZTGNLSA-N 308.769 2.329 0 1 DEAF O=C(C[C@@H](O)c1ccc(O)cc1)OCCc1ccc(O)cc1 2356728187 AXUGIPDVHLOPBU-MRXNPFEDSA-N 302.326 2.307 0 1 DEAF CN1C(=O)NC[C@H](C(=O)Nc2ccccc2-c2ccccc2)C1=O 213410482 CVXOVXDLNUPWBN-CQSZACIVSA-N 323.352 2.090 0 1 DEAF CC(=O)O[C@H]1C=C[C@@]23CCN(C)Cc4ccc(O)c(c42)O[C@H]3C1 38355820 LBXRKDGNBSYDML-YEWWUXTCSA-N 315.369 2.118 0 1 DEAF biogenic,in-vitro Oc1cc(CCc2cc(O)c3c(c2)OCO3)cc2c1OCO2 13378398 SOGUITAJJVLQNE-UHFFFAOYSA-N 302.282 2.340 0 1 DEAF biogenic CCOC(=O)C(=O)Nc1nc(-c2ccc(N(C)C)cc2)cs1 40800982 XQIKNLMYTKCFHG-UHFFFAOYSA-N 319.386 2.378 0 1 DEAF CCC(CC)CNc1c2n(c(=O)n(C(C)C)c1=O)[C@@H](C)CN2 82212182 YEYXMKKNLQGDIM-NSHDSACASA-N 308.426 2.426 0 1 DEAF NC(=O)Cc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144837509 RPPMULMXTCIVEV-HNNXBMFYSA-N 307.271 2.493 0 1 DEAF O=c1[nH]c(=S)[nH]c2nc(-c3cccc(C(F)(F)F)c3)nn12 96282964 KKVCXVYSMIUBCE-UHFFFAOYSA-N 313.264 2.161 0 1 DEAF Fc1ccc(-c2cnc3nnc(COc4cccnc4)n3n2)cc1 95554757 UDPWSNFKUBMCKI-UHFFFAOYSA-N 322.303 2.299 0 1 DEAF COC(=O)[C@H]1CC[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440867 BOTVIOQWVFHUDK-DKRRZFASSA-N 302.326 2.155 0 1 DEAF COC(=O)c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2n1 586898209 GXMNQGQKXSUNSY-UHFFFAOYSA-N 315.373 2.329 0 1 DEAF Oc1nc(S)nc2[nH]c(C[C@@H]3OCCc4ccsc43)nc12 587034049 CEWQZPUKNBRUNS-ZETCQYMHSA-N 320.399 2.265 0 1 DEAF O=S(=O)(NCCCc1ccccc1)NCCc1ccccc1 1772656341 UUXCIBOFCMFWOC-UHFFFAOYSA-N 318.442 2.286 0 1 DEAF Nc1ncc(Cc2cccc(O[C@H]3CCCCO3)c2)c(N)n1 13801436 CRNNZXXXIAOSKP-AWEZNQCLSA-N 300.362 2.137 0 1 DEAF CC1(C)Oc2cc(CC(=O)O)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 1857558201 FBRJOSKSCYKYLF-IJLUTSLNSA-N 306.358 2.435 0 1 DEAF NCCCCN(Cc1ccccn1)C[C@H]1Cc2ccccc2CN1 1857630295 BRURFSSWVNTAEK-HXUWFJFHSA-N 324.472 2.337 0 1 DEAF CC(C)N1C(=O)CC[C@@H]1C(=O)NCc1ccc(F)cc1Cl 6941598 JBPACZXKPFNNDS-CYBMUJFWSA-N 312.772 2.495 0 3 DEAF C/C=C1/C[C@H]2[C@@H](OC)Nc3cc(OC)c(OC)cc3C(=O)N2C1 27434419 DTARYDCAZYTQPA-HGRDXGTQSA-N 318.373 2.263 0 1 DEAF CC1(C)N=C(N)N=C(N)N1c1cccc(COc2ccccc2)c1 29216453 PTYFCLOWVVBYSX-UHFFFAOYSA-N 323.400 2.451 0 1 DEAF C[C@@]1(C(=O)NCc2ccccc2)CCC(=O)N1CC(F)(F)F 72138115 KJLKIXBVDMLYJG-AWEZNQCLSA-N 314.307 2.246 0 3 DEAF Nc1nc2c(s1)CCCc1ccc(OP(=O)(O)O)cc1-2 45288568 OSMIMLPYMFBGEH-UHFFFAOYSA-N 312.287 2.353 0 1 DEAF NS(=O)(=O)c1ccc(C(=O)CSc2ccccc2)cc1 84605034 PCPCFQQVMJBHMX-UHFFFAOYSA-N 307.396 2.309 0 1 DEAF COc1cc(OC)c2[nH]c(CS(=O)(=O)C3CCCC3)nc2c1 586924667 SUZXBCIMVGKNJX-UHFFFAOYSA-N 324.402 2.438 0 1 DEAF N[C@@]1(c2nc3cc(Br)c(F)c(F)c3[nH]2)CCOC1 587248218 IMUWTGQVKQOBJQ-NSHDSACASA-N 318.121 2.178 0 1 DEAF COc1cc2c3c(c1)O[C@](C)(c1cc(C(=O)O)no1)[C@@H](C2)C3=O 587435674 IIMUBCKESAKMPV-FVMDXXJSSA-N 315.281 2.044 0 1 DEAF N[C@H](Cc1cscn1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587028853 ABBMRLIXCNXBMG-SECBINFHSA-N 306.322 2.099 0 1 DEAF CCC[C@@]1(CCC(=O)O)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963487799 DKOAOHAKTLKFHJ-GUYCJALGSA-N 321.373 2.160 0 1 DEAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@H]2c1nc[nH]n1 962714921 UGICOAJGMLBXKR-QMTHXVAHSA-N 304.394 2.397 0 1 DEAF OCc1ccc2c(c1)[C@]1(CC2)NCCc2nc3ccccn3c21 962981943 IGZYOODNLDWMHG-IBGZPJMESA-N 305.381 2.162 0 1 DEAF C[C@]1(OCc2ccccc2)OCc2c1[n+]([O-])c1ccccc1[n+]2[O-] 169321353 KUIVMILRJACESS-SFHVURJKSA-N 324.336 2.026 0 1 DEAF CC(C)(O)C[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12 2356416630 AGRRTROKJISJAQ-SNVBAGLBSA-N 318.325 2.440 0 1 DEAF O=C(Nc1cccc2cccnc12)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 6251685 RDUVQHCMRVEVJK-CRWXNKLISA-N 312.325 2.052 0 1 DEAF CN1CCCN(c2nc(N)nc3[nH]c(-c4ccccc4)cc23)CC1 95595720 NXYYLCZMJKQERA-UHFFFAOYSA-N 322.416 2.349 0 1 DEAF O=CN/C=C\c1ccc(O)c(-c2cc(/C=C/NC=O)ccc2O)c1 238786017 VWGGETBJRXKRST-CGXWXWIYSA-N 324.336 2.198 0 1 DEAF Cn1ccnc1C(=O)N1CCO[C@@H](Cc2ccc(Cl)cc2)C1 299851118 XYMUUIBWMVSITI-AWEZNQCLSA-N 319.792 2.157 0 1 DEAF COCOC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597603 ZKRAKSRVSWXVDQ-LSDHHAIUSA-N 316.309 2.343 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c[nH]nc1-c1cnn(C)c1)O2 587392083 QQOCJKGHLYTCFF-HNNXBMFYSA-N 323.356 2.407 0 1 DEAF COC(=O)c1cc2[nH]c(CCOCC3CC3)nc2cc1OC 587783465 RZEMFDVPRWFONP-UHFFFAOYSA-N 304.346 2.327 0 1 DEAF COC(=O)c1ccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2n1 586904243 SCKWAAZUZHRAMD-BXUZGUMPSA-N 309.325 2.314 0 1 DEAF CC(=O)Nc1cccc(Cc2nc3ccc(C(=N)N)cc3[nH]2)c1 587242220 JLYYZKAPJYQIAI-UHFFFAOYSA-N 307.357 2.396 0 1 DEAF COc1c(F)cccc1Cc1cnc2nc(O)nc(O)c2c1 587368137 IRNZLFAYKSELQE-UHFFFAOYSA-N 301.277 2.175 0 1 DEAF O=c1oc(-c2ccc(OCc3ccccc3)cc2)nn1CCO 13826721 NWQRLSJFUHYIFW-UHFFFAOYSA-N 312.325 2.075 0 1 DEAF CCOC(=O)c1ncn2c1Cc1cncnc1-c1ccccc1-2 1486028 IGVUOCSFSJKTDF-UHFFFAOYSA-N 306.325 2.410 0 1 DEAF CCC[C@H](OC(C)=O)C1=C(Br)[C@](C)(OC)OC1=O 13379605 KZVSYNZEHWQHJE-QPUJVOFHSA-N 321.167 2.287 0 1 DEAF biogenic COc1ccc(C[C@]2(O)COc3cc(OC)ccc3[C@@H]2O)cc1 14444041 QDPLHGPYMRPACW-ROUUACIJSA-N 316.353 2.103 0 1 DEAF biogenic COC1=C(C)C[C@@H]2C[C@@H](O)C3=CCCN(C)CCC[C@]32C1=O 14583687 QVPREBHRCCEOMO-DDUZABMNSA-N 305.418 2.289 0 1 DEAF biogenic CCN(CC)C(=O)C1=NO[C@H](CCCC[C@H]2CCC(=O)O2)C1 40976522 UVNZUNBCNJNAFZ-QWHCGFSZSA-N 310.394 2.266 0 1 DEAF CCOC(=O)[C@@H](F)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587422146 NUKWBMYLDBZTIG-HQQWDMGQSA-N 308.305 2.103 0 1 DEAF Cc1c(-c2nc3c(O)nc(S)nc3[nH]2)oc2c1[C@H](O)CCC2 586902585 CDHVEGODUFJXOT-ZCFIWIBFSA-N 318.358 2.285 0 1 DEAF CS(=O)(=O)N1CCC(C(=O)c2coc3ccccc23)CC1 587281042 QREWXXIICRMXSO-UHFFFAOYSA-N 307.371 2.287 0 1 DEAF Oc1nc(O)c2ccc(-c3cc(F)ccc3-n3ccnc3)nc2n1 587368507 RJQDQSSNZVOSIU-UHFFFAOYSA-N 323.287 2.428 0 1 DEAF Cc1cc(=O)c(O)c([C@H](O)c2cccc(Br)c2)o1 1857772143 WSPPQKNIDPOKOO-LLVKDONJSA-N 311.131 2.498 0 1 DEAF CN(c1cccc2c1CCC[C@H]2c1c[nH]cn1)S(C)(=O)=O 13580145 FVFGLHKVXSNGFR-GFCCVEGCSA-N 305.403 2.274 0 1 DEAF COc1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)O)cc1OC 169687321 MNOZCXRIMSCLGL-ANGCBRKESA-N 319.357 2.389 0 1 DEAF CN(C)CCOc1ccc(-c2n[nH]c3ccc(C(N)=O)cc23)cc1 164835934 AWTDBXKYXJSUGZ-UHFFFAOYSA-N 324.384 2.269 0 1 DEAF C[C@@H](CN(C)C)NC(=O)[C@]1(C)CON=C1c1ccc(Cl)cc1 768065 MCAVIOSVSHOLDL-MEDUHNTESA-N 323.824 2.147 0 1 DEAF CC(=O)O[C@H]1C(C(C)(C)O)=Cc2c(C)ccc3c2[C@H]1OC3=O 2356341683 UOQXRQPEMLHVSY-LSDHHAIUSA-N 302.326 2.306 0 1 DEAF CN1C(=O)[C@H](Cc2ccccc2)NC(=O)C1=Cc1ccccc1 2356453998 UQQIPIPADMCILH-INIZCTEOSA-N 306.365 2.227 0 1 DEAF CC(C)[C@H](c1nnnn1Cc1ccccc1)N1CCSCC1 26291064 GLTCMKZKHZVDCB-OAHLLOKOSA-N 317.462 2.467 0 3 DEAF COCCNC(=O)c1nn(C)c2c1CSc1ccccc1-2 20484961 OSXIZUGGPCSCRP-UHFFFAOYSA-N 303.387 2.069 0 1 DEAF Cn1c(=O)n(CCc2c[nH]c3ccccc23)c(=O)c2ccccc21 15263077 ABJKRFDXAMKDAI-UHFFFAOYSA-N 319.364 2.424 0 1 DEAF biogenic CN(C)[C@@H]1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1 84668741 PRQMWOGCLLGXFR-OJLMPMFISA-N 317.414 2.151 0 1 DEAF COc1cc(CC(=O)OCCc2ccc(O)cc2)ccc1O 95602896 NVGKJWCYUPXDOQ-UHFFFAOYSA-N 302.326 2.435 0 1 DEAF CCOc1ccccc1[C@@H](C(=O)O)N(C)Cc1cc(C)[nH]n1 95365661 XRXUIBYWDIYKHL-HNNXBMFYSA-N 303.362 2.375 0 1 DEAF O=C(O)CCc1cn(C[C@H](O)CN2CCCC2)c2ccccc12 299866183 OQQFXVWSINWEED-OAHLLOKOSA-N 316.401 2.115 0 1 DEAF COc1cccc(C(=O)NCCCN=c2[nH]c3ccccc3[nH]2)c1 473134121 FVFJRSIATUYZPA-UHFFFAOYSA-N 324.384 2.225 0 1 DEAF COC(=O)c1ccc2nc([C@H](C)n3cc(Cl)cn3)[nH]c2n1 587082325 OMLATCAPQULHMJ-ZETCQYMHSA-N 305.725 2.204 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cnn(C)c1)(C(F)F)O2 587381983 JNLCPBXNEWBFOF-OAHLLOKOSA-N 307.300 2.437 0 1 DEAF O[C@@H]1C[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)c2ccccc21 586900857 DZCSTDRYTWKIAH-XJKSGUPXSA-N 318.340 2.108 0 1 DEAF COC(=O)c1ccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2n1 587244559 PLFDDVAEOKAGMF-MDZDMXLPSA-N 322.324 2.396 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C(C)(C)CN1CCOCC1)O2 587401692 WNYNJBYMELJSBQ-INIZCTEOSA-N 318.417 2.269 0 1 DEAF Cc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cnc1F 962923594 RHTMRXLXHFCMMS-UONOGXRCSA-N 304.296 2.357 0 1 DEAF O=C1N[C@H](C(=O)NCc2ccccc2)Cn2c1cc1ccccc12 1772590568 ONJNSCOARBGCHF-HNNXBMFYSA-N 319.364 2.070 0 1 DEAF Cc1ccc(-n2c(=O)cc(N3C[C@@H](C)C[C@@H](C)C3)[nH]c2=O)cc1 12879387 DKBBPXLGDDSLNA-OKILXGFUSA-N 313.401 2.317 0 3 DEAF C[C@H](C(=O)O)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21 6751708 ALOXKKZSNCFRQT-LLVKDONJSA-N 322.386 2.071 0 1 DEAF CC[C@@H](C)[C@H](NC(=O)c1cccc(Cc2cnc[nH]2)c1)C(=O)O 28604306 USUSBAGHWSGHQZ-ABAIWWIYSA-N 315.373 2.230 0 1 DEAF C[C@@H]1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1C=O)OCO3 25987833 QWSAUOQUIWCEFC-LLVKDONJSA-N 323.352 2.153 0 1 DEAF C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)C[C@H]2O)CCC4=O 6032375 SWJBYJJNDIXFSA-KUHUBIRLSA-N 322.316 2.206 0 1 DEAF biogenic CC[C@@]12CCc3[nH]c4ccccc4c3CCN(C[C@@H](O)[C@@H]1O)C2 14883661 ZSUCJMHAYACYKO-QYZOEREBSA-N 314.429 2.090 0 1 DEAF biogenic CN(CCc1ccccc1)Cc1cn([C@H]2CCCC[C@@H]2O)nn1 73198434 NNLMWBITAXSASY-ROUUACIJSA-N 314.433 2.429 0 1 DEAF COC(=O)c1c(Cc2ccccc2)n(O)c2ccccc2[n+]1=O 137261603 PFWNSAWAQQIBJM-UHFFFAOYSA-N 311.317 2.171 0 1 DEAF CC(C)N(CCO)c1ccc2[nH]c(=O)c(-c3ccccc3)nc2n1 82231485 MQPMXAVVENXQRP-UHFFFAOYSA-N 324.384 2.192 0 1 DEAF Fc1ccc(N2CCN(Cc3cn4ccncc4n3)CC2)cc1 89774815 GHAOYUDOVIKTMJ-UHFFFAOYSA-N 311.364 2.191 0 1 DEAF COc1ccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2c1 587256751 QZFJQTUDMMUBAQ-LLVKDONJSA-N 305.378 2.173 0 1 DEAF Cc1cc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1C 587202511 DTRYRUGGNDXNBA-AWEZNQCLSA-N 316.405 2.259 0 1 DEAF CO[C@](C)(C1CC1)[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963523345 HGJNZKDESRZQQG-DOPJRALCSA-N 319.401 2.330 0 1 DEAF O=c1[nH]nc(Cc2cccnc2Br)c2c1CCCC2 167327102 WXOMZXLMMVGFLK-UHFFFAOYSA-N 320.190 2.397 0 1 DEAF COc1ccc(/C=C(\CCCP(=O)(O)O)C(=O)O)cc1 1857766104 NBFIZGYZMALDBZ-PKNBQFBNSA-N 300.247 2.121 0 1 DEAF COc1ccc(N2CCN=C2c2ccc(C3=NCCN3)cc2)cc1 1857613743 PVVVEYCMQCIFES-UHFFFAOYSA-N 320.396 2.312 0 1 DEAF Cn1nc(-c2ccc(Cl)cc2)s/c1=N\[C@H]1CN2CC[C@@H]1C2 28370764 YPZTUKIIGNIUGR-BVTOWSSGSA-N 320.849 2.407 0 1 DEAF C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@]2(C)O)[C@]1(C)CO 2356567007 CQVCJRAFQMGRDD-DNMZBNLWSA-N 310.434 2.178 0 1 DEAF CC[C@H](C)[C@@H]1C[C@@H]([C@H](O)CC(=O)Cc2ccccc2)C(=O)N1 2356726825 XUYBKWQPNPBFTE-OSMBCOQSSA-N 303.402 2.100 0 1 DEAF O=c1c2ccccc2nc2n1[C@H](O)[C@@H](O)c1c-2[nH]c2ccccc12 14689118 BQJHWRYMRYEXIF-MAUKXSAKSA-N 319.320 2.083 0 1 DEAF biogenic COc1cc2c(cc1OC)[C@@H]1[C@@H](CC=C3CN(C)C[C@@H]31)OC2=O 238754711 BMVSOVRMLPDGLZ-VBQJREDUSA-N 315.369 2.218 0 1 DEAF Cc1cccnc1[C@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587557696 LZAJDRPSMLOIHY-NSHDSACASA-N 308.341 2.412 0 1 DEAF O=C1C[C@@H](c2cnc(O)nc2O)Oc2c1ccc1c2CCCC1 587516041 TYRCGRBSYUDZIL-AWEZNQCLSA-N 312.325 2.473 0 1 DEAF CC[C@@H](Oc1ccccc1F)c1nc2c(O)nc(O)nc2[nH]1 587155600 MSWKETWRKPZYDY-MRVPVSSYSA-N 304.281 2.433 0 1 DEAF Nc1cc(-c2nc3cc4c(cc3[nH]2)OCO4)ccc1CC(=O)O 587249862 OJAGZARACDVHSC-UHFFFAOYSA-N 311.297 2.168 0 1 DEAF C[C@@H]1CCc2nn(CC(=O)NCCCN3CCCCC3)cc2C1 5148570 HXMLAJMYQIQMIU-OAHLLOKOSA-N 318.465 2.000 0 3 DEAF CO[C@H](c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@H](O)C(=O)N1C 13399024 MNNOPIIJDXUZST-XLAORIBOSA-N 311.381 2.359 0 1 DEAF endogenous,in-man CCOC(=O)c1csc(NC(=O)CCN2CCCCC2)n1 1655299 IEHREIGPZOQNPR-UHFFFAOYSA-N 311.407 2.134 0 1 DEAF COc1cc(N(C=O)[C@@H](C)CCC(=O)O)c2ncccc2c1 2356826263 HWLCTPIUUFQVEK-NSHDSACASA-N 302.330 2.460 0 1 DEAF Nc1nc(-c2ccccc2O)nc(N2Cc3ccc(F)cc3C2)n1 72108976 PVDILSXPBZQZOY-UHFFFAOYSA-N 323.331 2.486 0 1 DEAF Cc1nc(CN2CC[C@H]3[C@H]2CCN3c2ncccn2)cs1 96038579 TZYYEVGCMHJRJX-KGLIPLIRSA-N 301.419 2.095 0 1 DEAF COc1cc2nc(-c3nnn(C)c3C(F)F)[nH]c2cc1OC 587128276 IOYPGPLTYOGQTE-UHFFFAOYSA-N 309.276 2.313 0 1 DEAF NS(=O)(=O)c1cccc2nc(/C=C/c3ccsc3)[nH]c12 587026863 ZIGNQUJSVIHVNQ-SNAWJCMRSA-N 305.384 2.442 0 1 DEAF CC(=O)SCc1cc(O)n(-c2cc(O)cc(C(=O)O)c2)c1O 587925487 IZTCEFQIUQPLKW-UHFFFAOYSA-N 323.326 2.072 0 1 DEAF CN1C(=O)C[C@]2(C)c3cc(O)cc(Br)c3N(C)[C@H]12 5551817 WXPHLDITUIHZAP-QWHCGFSZSA-N 311.179 2.050 0 1 DEAF COC(=O)[C@H]1[C@@H](c2ccc([S@@](C)=O)cc2)C[C@H]2CC[C@@H]1N2C 169303792 YBLWMYFOFQPXMI-HZEGDUTGSA-N 321.442 2.163 0 1 DEAF O=C(Nc1ncnc2[nH]ncc12)NC12CC3CC(CC(C3)C1)C2 169339002 VZDFPQXECVVLLJ-UHFFFAOYSA-N 312.377 2.443 0 1 DEAF NC(=O)CN1N=C(c2cc(Cl)sc2Cl)CSC1=O 341093 ITPHLFVKBSXYMI-UHFFFAOYSA-N 324.214 2.413 0 3 DEAF CC(=O)NCCCCN1CCN(c2ccc(Cl)cc2)CC1 28233049 GSIGQTMTQNFDFP-UHFFFAOYSA-N 309.841 2.378 0 1 DEAF Cc1ccc(S(=O)(=O)N2C(=O)NC[C@H]2c2ccccc2)cc1 26575560 FFMPYXOPZMSTQL-HNNXBMFYSA-N 316.382 2.450 0 1 DEAF Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCN)c1 29397354 VTSIKMREPXQDJH-UHFFFAOYSA-N 306.387 2.133 0 1 DEAF NC[C@@H](O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 29560233 WMOLJGDKFGEPJJ-CYBMUJFWSA-N 311.337 2.158 0 1 DEAF CC(=O)N(c1ccncc1)c1c(N[C@H](C)C(C)(C)C)c(=O)c1=O 33981304 ZPVLRSVLOWVDJC-SNVBAGLBSA-N 315.373 2.209 0 1 DEAF O=S1(=O)N=C(O)c2ccccc2N1COCc1ccccc1 32067158 KQUNSZPZASODDO-UHFFFAOYSA-N 318.354 2.230 0 1 DEAF CCCCc1ccc(-c2nc(CNC[C@@H](O)CN)co2)cc1 72182323 MQNVARXTBZGMRI-INIZCTEOSA-N 303.406 2.093 0 1 DEAF CO[C@@H](CCC[C@H](C)O)Cc1cc2cc(O)cc(O)c2c(=O)o1 49181695 ZGTIZWOZMKTBET-GWCFXTLKSA-N 322.357 2.313 0 1 DEAF CCCN1CCCC[C@H](NC(=O)c2c(F)cccc2F)C1=O 199262438 HJGHGJZDFYSUIR-ZDUSSCGKSA-N 310.344 2.486 0 3 DEAF CC1=C[C@]2(C)O[C@@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3[C@@H]2N=C1 299811663 NULHMWKTFNYPIV-RQDXYIEZSA-N 324.380 2.289 0 1 DEAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1 587970594 LAVQRLPWKXXPIM-AYMMMOKOSA-N 314.219 2.081 0 1 DEAF CCn1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c(C)n1 587652895 NGVKJKJFUQIENV-UHFFFAOYSA-N 316.748 2.263 0 1 DEAF CC(C)(C)NC(=O)[C@]1(C)OC(=O)[C@H](CCc2ccccc2)C1=O 169718170 OXACOBDNJNUVCG-FZKQIMNGSA-N 317.385 2.035 0 1 DEAF Cn1c(Oc2cccc(-c3ccccc3)c2)cc(=O)n(O)c1=O 1857542217 CWUBKVUOOYFSQJ-UHFFFAOYSA-N 310.309 2.244 0 1 DEAF CS(=O)(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1 3955951 FIQMJLQDFJKZDQ-UHFFFAOYSA-N 322.474 2.324 0 1 DEAF Nc1nc2[nH]c(SCc3ccc(Cl)cc3)nc2c(=O)[nH]1 4133984 MVZVAYOBERRXEC-UHFFFAOYSA-N 307.766 2.174 0 1 DEAF in-vitro O=C1CCC(=O)N1CCOC(=S)Nc1ccc(Cl)cc1 28521451 CMKGWWIYYSUCEU-UHFFFAOYSA-N 312.778 2.202 0 1 DEAF O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1C[S@]2=O 28569094 ZQUAPANMGGNMLV-NRFANRHFSA-N 300.335 2.166 0 1 DEAF O=C1[C@H](Cc2ccccc2)C(=O)N(CC2CC2)[C@H]2SC=CN12 28769679 IIGOSFLBSHEZIX-YOEHRIQHSA-N 314.410 2.428 0 1 DEAF Cn1c(NCC(=O)c2ccccc2)nc(-c2ccncc2)cc1=O 38476845 KFEKXXFPCURVGO-UHFFFAOYSA-N 320.352 2.137 0 1 DEAF Nc1ncc([C@](O)(c2ccc(Cl)cc2)c2cccnc2)cn1 72103789 NZLSAHZMJSMKQS-INIZCTEOSA-N 312.760 2.391 0 1 DEAF COc1ccc([C@@H]2Oc3cc(O)cc(OC)c3C[C@@H]2O)cc1 14727986 WKYDSIJBQQASGS-YOEHRIQHSA-N 302.326 2.447 0 1 DEAF biogenic N#Cc1cccc(-c2c[nH]c3ncnc(N4C[C@@H]5C[C@H](C4)O5)c23)c1 224879848 UQVOQPAIMMMRAM-OKILXGFUSA-N 317.352 2.474 0 1 DEAF CCOC(=O)[C@@H]1c2c(c3ccccc3n2C)CCN1C(=O)OC 95555450 KTLAJBVDBHGUSI-HNNXBMFYSA-N 316.357 2.407 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)NC(C)C)(C(C)C)O2 587386032 GNWUEDLIRHERPF-KRWDZBQOSA-N 304.390 2.462 0 1 DEAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(CCO)cc2[nH]1 587094741 UTEYCZNLOBUHMR-QMMMGPOBSA-N 315.295 2.227 0 1 DEAF COc1cc2c3c(c1)OC1(CCC(C(=O)O)CC1)[C@@H](C2)C3=O 587449390 JMDWCGDGCFOKBB-SONWAFBRSA-N 302.326 2.456 0 1 DEAF COC(=O)C[C@H](C)Cc1nc2ccc(C(=O)N(C)C)cc2[nH]1 587787910 XQULCDUZWVXRSF-SNVBAGLBSA-N 303.362 2.006 0 1 DEAF N[C@](CCc1cccc2ccccc12)(C(=O)O)[C@H]1C[C@@H]1C(=O)O 13777329 LTNANPWTFHLSJB-MPGHIAIKSA-N 313.353 2.275 0 1 DEAF Cc1cc(=O)oc2cc(NC(=O)CNCc3cccnc3)ccc12 1857611033 OOSBQPVEMMZXFP-UHFFFAOYSA-N 323.352 2.225 0 1 DEAF CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 1857744953 YLOJPCMXCBVFGR-HNNXBMFYSA-N 320.414 2.018 0 1 DEAF C[C@@]1(C(=O)NC2CCCCC2)CCC(=O)N1Cc1cccnc1 427021 BDELWGRSEYJHEJ-SFHVURJKSA-N 315.417 2.412 0 3 DEAF aggregator Cc1c(NC(=O)OC(C)C)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] 102082602 IYTSYYBHDBFLHY-UHFFFAOYSA-N 311.725 2.025 0 1 DEAF NC1=N[C@@](c2ccccc2)(C2CCCCC2)C(=O)N1CCCO 34948625 DOBKRHKXKDKCIU-SFHVURJKSA-N 315.417 2.002 0 1 DEAF NC(=O)CN1CCC2(CC1)CC(=O)c1ccc3ccccc3c1O2 39226854 YIDOBTVTQWAXDT-UHFFFAOYSA-N 324.380 2.125 0 1 DEAF CCCn1c(=O)c(NCC(CC)CC)c2n(c1=O)C[C@H](C)N2 82207033 VSTYFCCSZBGOSI-NSHDSACASA-N 308.426 2.082 0 1 DEAF COC(=O)CNC(=O)C(=O)CCCCCCc1ccccc1 45496965 MUJNYULVHMASQZ-UHFFFAOYSA-N 305.374 2.038 0 1 DEAF in-vivo C[C@@H]1Cc2nc3cccc4c3c(c2[C@@H](C(=O)O)[C@@H]1C(=O)O)CC4 587214963 GPXRFUHGVQQXDW-VMVLCRONSA-N 311.337 2.395 0 1 DEAF COC(=O)[C@@](C)(O)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587525002 ORRFNMUJBLOSIW-ZWKOTPCHSA-N 318.369 2.213 0 1 DEAF COc1ccc(C=O)cc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587786053 GLQBJUBZFZDNOX-UHFFFAOYSA-N 323.308 2.382 0 1 DEAF CC(C)(SCc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)O 586958484 HEVLDUCHVIBWEO-UHFFFAOYSA-N 312.322 2.497 0 1 DEAF COC(=O)C[C@]1(c2ccc(F)cc2)NCCc2ccc(O)cc21 963331139 XYTAESKLZISWIJ-GOSISDBHSA-N 315.344 2.484 0 1 DEAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21C(=O)OCC1(C)C 963636745 RXVPDADZMBBBHY-BMLIUANNSA-N 305.374 2.016 0 1 DEAF CC(=O)O[C@H]1C=C[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@@H]3C1 5166394 YEIGSYFTXGPBIB-MORSLUCNSA-N 313.353 2.133 0 1 DEAF biogenic,in-vitro CO[C@H]1OC[C@]2(O)[C@@H](OC(C)=O)[C@@H]3CC(C)(C)C[C@@H]3[C@]3(C)C[C@]132 104361668 VFJHHENNFQFTOV-IQUZEPLNSA-N 324.417 2.114 0 1 DEAF in-man CC(C)(C)C(=O)N1CCC[C@H]1C(=O)Oc1ccccc1C(=O)O 29341857 YSCXNYDLCXFGKA-LBPRGKRZSA-N 319.357 2.327 0 1 DEAF C[C@H](O)CCCC=CC=C[C@H](O)C[C@H](O)CC=CC=CC(=O)O 2356501351 WMEUHKNFGLQJSN-YESZJQIVSA-N 324.417 2.349 0 1 DEAF CSc1ccccc1NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 64512209 LRXFHCVDACKJOM-LYIQGSDWSA-N 307.371 2.225 0 1 DEAF CCOC(=O)N1CCC[C@@](OC(C)=O)(c2ccccc2)C1=O 26169324 IDBPLKKPHXFJLE-MRXNPFEDSA-N 305.330 2.224 0 1 DEAF CC(=O)c1ccc(-c2ccccc2C[S@](=O)CC(N)=O)cc1 38277967 ZFOAXQTVAXNTAM-JOCHJYFZSA-N 315.394 2.290 0 1 DEAF CCCCNC(=O)CNC(=O)c1coc(-c2cccs2)n1 82084881 IJXHHKSQVTVAJJ-UHFFFAOYSA-N 307.375 2.049 0 1 DEAF FC(F)Oc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1 149952802 DUCFIFULTZWOSS-ZDUSSCGKSA-N 322.315 2.483 0 1 DEAF Cc1cncc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c12 587128803 RBFSCQMIHHRYKQ-UHFFFAOYSA-N 301.260 2.309 0 1 DEAF Nc1cccc(C(=O)O)c1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 587248770 VWQVHZYXYWGPSE-CYBMUJFWSA-N 311.301 2.234 0 1 DEAF CC(=O)OC[C@H]1C=C(c2ccc(Br)cc2)C(=O)O1 5857281 XZRNATZEECEZKA-LLVKDONJSA-N 311.131 2.321 0 1 DEAF CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)/C=C\c3ccccc3)C[C@@H]1N2 169352010 CCOMGSUMGPUTGC-YQLKDAMXSA-N 315.369 2.068 0 1 DEAF CCc1c(-c2ccc(N(C)C)cc2)[nH]c(=O)c(C(=O)O)c1OC 206157183 NIUKSPMKTYZNNK-UHFFFAOYSA-N 316.357 2.377 0 1 DEAF C[C@@H]1C[C@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@@H]23)OC1=O 1857648908 ZZJDHIZRVHSRHS-KIGASHEKSA-N 300.310 2.266 0 1 DEAF C[C@H](NC[C@@H](O)Cn1nnnc1-c1ccccc1)c1ccccc1 6822682 BIUHECKZKPAGDH-WMLDXEAASA-N 323.400 2.052 0 1 DEAF Cc1c(O)c(C(=O)O)c2c3c1[C@H](C)[C@H](C)O[C@H]3C[C@](C)(O)O2 2356406948 LXFOIITYEVPGJX-IIRUROEGSA-N 308.330 2.453 0 1 DEAF CCN(CC)CCNc1n[n+](=O)c2ccc(C(C)C)cc2n1O 28867095 BEPGLXLSVHZJKT-UHFFFAOYSA-N 320.417 2.065 0 1 DEAF N[C@@H](C(=O)N1CCC[C@@H]1C(=O)c1nccs1)C1CCCCC1 28394401 KXWKRWBNMCIPAV-CHWSQXEVSA-N 321.446 2.224 0 1 DEAF O=C(O)CCCCCC[C@H](O)[C@@H](O)CCCCCCCO 33820357 QYFKWJDDTDCJRS-GJZGRUSLSA-N 304.427 2.466 0 1 DEAF C=COCCN1C=C(C(=O)OCC)[C@@H](c2ccccc2)NC1=O 36382019 UZUCGEBMNDTJLY-OAHLLOKOSA-N 316.357 2.360 0 1 DEAF CCCCNC(=O)[C@H](C)NC(=O)c1coc(-c2cccs2)n1 82083398 OUIDWJQOVNCYPB-JTQLQIEISA-N 321.402 2.438 0 1 DEAF Nc1n[nH]c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc12 40919072 ZMCVNXJGEFPGSD-UHFFFAOYSA-N 322.368 2.285 0 1 DEAF CCOC(=O)[C@]1(C)[C@H](C)NC(=O)N(C)[C@H]1c1ccc(OC)cc1 473153543 BQBAVAODFJJFBQ-PZSREKOKSA-N 320.389 2.349 0 1 DEAF CCC[C@H]1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1 653819809 AIRSWJDXNYSCHD-AWEZNQCLSA-N 309.386 2.053 0 1 DEAF N=C(N)c1ccc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2c1 587149453 GMYRJMIZOKSRJR-ZDUSSCGKSA-N 301.300 2.173 0 1 DEAF Nc1cc(C(=O)O)cc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 587249932 SYNWECIYBGBQOH-UHFFFAOYSA-N 323.234 2.271 0 1 DEAF COc1ccccc1OCC(N)COc1ccccc1OC 2178320219 QGSIYHFFEIVWQM-UHFFFAOYSA-N 303.358 2.489 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3c(c1)OCCO3)O2 587394576 HRYYTWBHDLTSFJ-CQSZACIVSA-N 312.325 2.450 0 1 DEAF O=C1CCC(c2ccccc2)(c2nc3cnnc(O)c3[nH]2)CC1 586877526 BWLQCFGTMIXRTA-UHFFFAOYSA-N 308.341 2.488 0 1 DEAF COc1ccc2c(c1OC)[C@](C)(c1cnc(N)o1)N(C)[C@H](C)C2 962571759 OUSYAVBSSNCSHK-QGHHPUGFSA-N 317.389 2.414 0 1 DEAF Nc1ccc([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cn1 962728235 DCZWQVSXNXPRSQ-JSGCOSHPSA-N 321.302 2.399 0 1 DEAF CCCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(C)c1 169317325 VHQANXOZSZBDPO-HNNXBMFYSA-N 323.437 2.264 0 1 DEAF Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CCN)n1 169346036 VGXVHGJVCBIRIB-UHFFFAOYSA-N 311.389 2.223 0 1 DEAF CCN(CC)C(=O)/C=C/CSc1nc(N)cc(Cl)n1 1546401 WSYFORMNOZEAEJ-AATRIKPKSA-N 300.815 2.229 0 1 DEAF CCOC(=O)[C@@]12CC[C@H](C1=O)[C@](C)(O)C[C@@H]2c1ccccc1 102983955 BLFVKRZLPINTDI-DTTOXWODSA-N 302.370 2.454 0 1 DEAF CO[P@@](=O)(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](N)CC(C)C 29341347 DVUILYJTDAXKGY-WIFINTHYSA-N 322.342 2.451 0 1 DEAF COc1cc(C[C@@H](CO)c2ccc(O)c(OC)c2)ccc1O 13377997 UALDQSUIGCFUNY-ZDUSSCGKSA-N 304.342 2.434 0 1 DEAF biogenic CC(=O)O[C@@H]1C=C2CCN(C)[C@H]2[C@H](c2ccccc2C(=O)O)C1 238748211 GSIMSPGRWYRESN-XOKHGSTOSA-N 315.369 2.434 0 1 DEAF Cc1cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2cc1F 587259282 BOBVLHWKKRHUPR-ZDUSSCGKSA-N 312.348 2.352 0 1 DEAF Cc1ccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(F)c1 587146518 OOCUGCYIYFYUTM-UHFFFAOYSA-N 305.334 2.325 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cn1cncn1)(C(C)C)O2 587391192 LKHKHKNEIRMLHW-MRXNPFEDSA-N 300.362 2.229 0 1 DEAF COC(=O)[C@@H]1CCCC[C@@]12NCCc1c2c(C(C)C)nn1C 962915716 AXMOGFLOFYBVIX-YVEFUNNKSA-N 305.422 2.248 0 1 DEAF O=C(CNC(=O)c1ccc2ccccc2c1)NCc1cccnc1 17169043 MNLCPZOZIRTTBI-UHFFFAOYSA-N 319.364 2.281 0 1 DEAF CN(c1cncnc1)c1ccnc(C(=O)Nc2ncccc2F)c1 167542699 DYUBPNONPFXCPL-UHFFFAOYSA-N 324.319 2.426 0 1 DEAF COc1ccc(CCNc2ncnc3c(C(N)=O)cccc23)cc1 114344262 SXCFIKZOGOVFKO-UHFFFAOYSA-N 322.368 2.392 0 1 DEAF COc1cc(CNC(C)C)cc2[nH]c(=O)c3c(c12)NCCC3 118733873 CISOYBFWEXBBLN-UHFFFAOYSA-N 301.390 2.393 0 1 DEAF COC(=O)C1=CC(O)=C[C@@H]2Oc3cc(C)cc(OC)c3C(=O)[C@H]12 2356798037 OUKNQLCVSXBMES-UONOGXRCSA-N 316.309 2.118 0 1 DEAF CC[C@@H]1OC(=O)CCCCC=CC[C@H](O)[C@H]2[C@H]3[C@@H]1C[C@@H](O)[C@@H]23 2356820399 FKMZROJSTNLXSH-AJFYVDABSA-N 308.418 2.432 0 1 DEAF COC(=O)c1nonc1NC(=O)Cc1cccc2ccccc12 64540026 YBTBQESAUIACKA-UHFFFAOYSA-N 311.297 2.191 0 1 DEAF O=C(c1csc(Nc2ccccc2)n1)N1CCC[C@@H]1CO 82085258 UPAIKQJNVFFYOW-GFCCVEGCSA-N 303.387 2.484 0 1 DEAF Clc1ccccc1Cn1cnc2c(-n3cncn3)ncnc21 299832066 KOOIFOWJPZCPAP-UHFFFAOYSA-N 311.736 2.109 0 1 DEAF Cc1ccccc1Oc1nn2c(C(N)=O)nnc2c2ccccc12 653709672 DHYQMMPSAFJWRP-UHFFFAOYSA-N 319.324 2.477 0 1 DEAF COC(=O)C(=O)c1c(-c2cnn(C)c2)[nH]c2cc(F)ccc12 587636026 OUHHKRQSOQOFHP-UHFFFAOYSA-N 301.277 2.063 0 1 DEAF CS(=O)(=O)c1c(C(F)(F)F)[nH]c2c(C(=O)O)cccc12 587637736 OZKODWGJGXXQOA-UHFFFAOYSA-N 307.249 2.288 0 1 DEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn[nH]2)N1 587796638 QUNKMCLKMYCNIF-INWYIAFRSA-N 311.158 2.330 0 1 DEAF COc1cc2c3c(c1)O[C@@](CC1OCCO1)(C1CC1)[C@@H](C2)C3=O 587451836 BUDORQQPIKORCN-UGSOOPFHSA-N 316.353 2.354 0 1 DEAF COc1cc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)sn1 962921805 DYMHCMHRPBXBLB-HNNXBMFYSA-N 317.414 2.089 0 1 DEAF O=C(N[C@H]1CN2CCC1CC2)c1cccc2c1OCCCC2 13451247 UXHABOFSTXDQAD-INIZCTEOSA-N 300.402 2.226 0 1 DEAF c1ccc(-c2cc(N3CCOCC3)nc(-c3ccccn3)n2)nc1 1503816 IZMQKTWEQVIIIB-UHFFFAOYSA-N 319.368 2.437 0 1 DEAF COC(=O)C[C@H]1C(=O)c2c(C)nc3ccc(F)cc3c2C1=O 103286813 GSESAKMWZUUJON-JTQLQIEISA-N 301.273 2.241 0 1 DEAF O=C(O)CCCC[C@H](O)[C@H](O)CCCCCCCCCO 2356425872 LPWGTPCEMCUULF-CABCVRRESA-N 304.427 2.466 0 1 DEAF CC(C)CC(=O)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1 26008697 GBNPBJXSBYHRAL-OAHLLOKOSA-N 307.781 2.435 0 1 DEAF Cn1cnc2cc(C(N)=O)c(-c3ccccc3Cl)c(CN)c21 29125223 VDKSGGKROZFPCZ-UHFFFAOYSA-N 314.776 2.451 0 1 DEAF CC(=O)[C@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1 73222268 ULVDXYXKRNQCCO-GOEBONIOSA-N 314.293 2.063 0 1 DEAF NC(=O)C1CCN(c2nc(-c3ccc(N)cc3)cs2)CC1 36381442 UORQCNUFZGZPMR-UHFFFAOYSA-N 302.403 2.094 0 3 DEAF O=C(NCc1ccc(F)cc1)c1c(O)c(=O)[nH]c2ccccc12 84668426 GKJSKQLCMNEMBE-UHFFFAOYSA-N 312.300 2.303 0 1 DEAF O=C1CSC[C@@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)N1 587043267 JWRNPELODNDEAI-YFKPBYRVSA-N 303.174 2.169 0 1 DEAF CN1C[C@H](C(=O)n2nc3cc2Oc2ccc(F)cc2-3)CC1=O 587874876 DZQDUMMXXSPHIH-MRVPVSSYSA-N 301.277 1.913 0 1 DEAF CCc1c(C(=O)O)[nH]c(C)c1-c1ccc2c(O)nc(O)nc2n1 587555590 PZKSLLVNFFHITA-UHFFFAOYSA-N 314.301 2.000 0 1 DEAF COc1cc(-c2nc3cccc(C(N)=O)c3[nH]2)cc(OC)c1O 587785468 MGGBOVGZKLCSMP-UHFFFAOYSA-N 313.313 2.052 0 1 DEAF CC[C@@]1(c2nccn2C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963014883 AVAVMJQFTNLGQT-KPZWWZAWSA-N 310.401 2.127 0 1 DEAF CCO[P@@]1(=O)N=C(NC(=N)N(CC)CC)N(C)C1(C)C 18097029 DSQPGVKMYHNNQV-HXUWFJFHSA-N 303.347 2.120 0 1 DEAF CN1CC[C@@H](C(=O)c2cncc(-c3cccc(C=O)c3)c2)C1=O 205747391 LIGRESLKDYVRCJ-INIZCTEOSA-N 308.337 2.222 0 1 DEAF NC(=O)/C=C/c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12 208102823 IIBQLYSZHMEQIH-OWOJBTEDSA-N 322.315 2.413 0 1 DEAF O=C(O)[C@]1(c2cc3ccccc3[nH]2)COCC=C2CNCC[C@H]21 2356353400 NCJBMKOLGAKGTI-RDTXWAMCSA-N 312.369 2.056 0 1 DEAF O=C(Cn1ncc2c3ccccc3nc-2c1O)N1CCCCC1 101800769 GNCGRGKDEKUOJH-UHFFFAOYSA-N 310.357 2.254 0 1 DEAF CCC(=O)N1CC[C@]1(C)C(=O)Nc1ccc(OC)c(OC)c1 61929360 FUUJFXICVPENEX-MRXNPFEDSA-N 306.362 2.043 0 3 DEAF Nc1c(C(=O)c2cccs2)sc2[nH]c(=O)c(C(=O)O)cc12 28902873 NJRDLNSFBQMMLV-UHFFFAOYSA-N 320.351 2.163 0 1 DEAF Cc1c([C@H](O)[C@@H](C)O)cc2n(c1=O)Cc1cc3ccccc3nc1-2 14586863 HKRZUIMRGRZSMM-ADLMAVQZSA-N 322.364 2.148 0 1 DEAF biogenic O=C1N2Cc3ccccc3[C@@H]2CS(=O)(=O)N1C1CCCC1 96020213 SWJVQHXDDPUYNR-AWEZNQCLSA-N 306.387 2.251 0 3 DEAF O=C(N[C@H]1C[C@H]2CC[C@H]1C2)c1ccc2[nH]c3c(c2c1)CCNC3=O 253658797 AGAIKUOCMSBANK-MMPTUQATSA-N 323.396 2.372 0 1 DEAF COc1cccc(Cc2nnc(Cn3nnc4ccccc43)o2)c1 653724810 YYIXPZISHYOYFW-UHFFFAOYSA-N 321.340 2.462 0 1 DEAF COc1ncc(F)cc1-c1nc2nc(Br)c[nH]c-2n1 587175779 HHSSMPANWQSPLB-UHFFFAOYSA-N 324.113 2.277 0 1 DEAF C[C@H](Sc1ncccn1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586961252 GRBYMZDHFZAICS-YFKPBYRVSA-N 307.770 2.014 0 1 DEAF O=C(O)CC[S@@](=O)c1nc2cc(Cl)c(Cl)cc2[nH]1 1772648545 CEYRAJOASSFUMC-GOSISDBHSA-N 307.158 2.452 0 1 DEAF CC(=O)c1c(NC(=O)C2CC2)sc2c1CCN(C(C)=O)C2 13442784 HGQMVGJLLRENSK-UHFFFAOYSA-N 306.387 2.204 0 1 DEAF CC(C)n1c(SCC(N)=O)nc2c(oc3ccccc32)c1=O 6819935 JJRZVJISSPAPOQ-UHFFFAOYSA-N 317.370 2.301 0 1 DEAF O[C@@]1(Cc2ccc3c(c2)OCO3)c2ccccc2C2=NCCCN21 26188508 IHRCFDLMBRENDI-IBGZPJMESA-N 322.364 2.269 0 1 DEAF CO[C@@H]1C=C[C@](C)(O)C=CC(=O)O[C@H](C)[C@H](C)[C@@H](O)CC=C1C 2356514380 DTOLXYHWXCVHRL-WXQHOCMDSA-N 324.417 2.144 0 1 DEAF CCCC(=O)N1CC[C@@]1(C)C(=O)Nc1ccc2nccnc2c1 61929654 QGCFQMPQYDALGS-KRWDZBQOSA-N 312.373 2.359 0 3 DEAF CC(=O)Oc1ccccc1C(=O)Oc1ccc(CCO)cc1 73295254 BENNDTBUIUJRDT-UHFFFAOYSA-N 300.310 2.366 0 1 DEAF COC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081578 XXABOSRXMKXFIV-SNVBAGLBSA-N 320.370 2.428 0 1 DEAF COc1ccc(-c2nc3c(N)nc(N)nc3nc2C(C)C)cc1 45190802 JSBOSQNHHOBMRZ-UHFFFAOYSA-N 310.361 2.383 0 1 DEAF O=C1Cn2nnc(-c3ccccc3)c2[C@@H]2c3ccccc3CCN12 95599787 QYSKDYQKYODEKA-SFHVURJKSA-N 316.364 2.433 0 3 DEAF O=C(O)CN(C(=O)c1ccccc1)[C@H]1C[C@H]2CCOC[C@H]2C1 299851630 HKYNLFFUKUHWNM-KFWWJZLASA-N 303.358 2.029 0 1 DEAF COC(=O)Nc1ccc(-c2nc3cnc(Cl)[nH]c-3n2)cn1 587245853 ZUXKBQLUVSFURE-UHFFFAOYSA-N 304.697 2.198 0 1 DEAF O=C(Cn1ccccc1=O)n1nc2cc1Oc1ccc(F)cc1-2 587875843 ODHRHTKVSGDWTN-UHFFFAOYSA-N 311.272 2.297 0 1 DEAF COc1ccc(Cc2nc3ccc(C(=N)N)cc3[nH]2)cc1OC 587925676 GKIRNSKIOIQAOA-UHFFFAOYSA-N 310.357 2.455 0 1 DEAF COc1cc(S(C)(=O)=O)ccc1-c1nc2ncccc2[nH]1 5115729 CHZGZIZHIZBPEQ-UHFFFAOYSA-N 303.343 2.037 0 1 DEAF COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2Sc2ncccc21 1857749098 GCOLUVJOVWVQQQ-ZYHUDNBSSA-N 306.387 2.252 0 1 DEAF CC[C@H]1CCCCN1CCCNC(=O)[C@@H]1CCC(=O)N1C(C)C 3049012 MGRYODOYTBAHBE-HOTGVXAUSA-N 323.481 2.157 0 1 DEAF CC(=O)O[C@@H]1CCN2CCC[C@@H]3C(=O)C[C@H]4C[C@@H](C)C[C@]32[C@H]41 2356392636 KHPXQJZHVIQFTG-RUWZBUOGSA-N 305.418 2.408 0 1 DEAF CN1C(=O)[C@@H](C(=O)NC(C)(C)C)[C@@H]2C[C@@]1(C)Oc1ccccc12 4306581 GAAJQQSXBNBRKN-RVZJWNSFSA-N 316.401 2.272 0 1 DEAF CCN1CCC(Oc2ccc(C3=NNC(=O)[C@@H]4C[C@@H]34)cc2)CC1 103260496 IVMKVSRKTVFMDC-HZPDHXFCSA-N 313.401 2.020 0 1 DEAF Nc1cc(C(=O)N2CCCCC2)cn2nc(-c3ccco3)nc12 26975769 CYKVQNDMYGJBHU-UHFFFAOYSA-N 311.345 2.198 0 1 DEAF O=C(OCN1C(=O)CN(c2ccccc2)C1=O)c1ccccc1 26284073 DBUSSFMCXNDYLA-UHFFFAOYSA-N 310.309 2.270 0 1 DEAF CC=C1C[C@H](C)[C@H](C)C(=O)OC[C@@H]2CCN3CC[C@@H](OC1=O)[C@H]23 2356731442 NSESUDTWEGLOPE-AMSCCUFHSA-N 321.417 2.158 0 1 DEAF CC(C)CCN[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OCc1ccccc1 2356838147 LQQLKZMDJXEQLB-ZJPYXAASSA-N 305.418 2.374 0 1 DEAF CCCNC(=O)[C@@]1(C)CCN(C(=O)c2cc(F)cc(F)c2)C1 61908601 AEILIRNXDREIGW-INIZCTEOSA-N 310.344 2.343 0 3 DEAF CN1CCCC[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C1=O 199261852 CBTLWQKCWWUFQG-GNFNDJEDSA-N 304.434 2.330 0 3 DEAF N=C(N)c1cncc(-c2cccc(-c3cncc(C(=N)N)c3)c2)c1 96908131 UQUMDIMDEHFGQB-UHFFFAOYSA-N 316.368 2.379 0 1 DEAF O[C@H](c1nc2cc3c(cc2[nH]1)OCCCO3)C1CCOCC1 586915318 CQBDXJLRJVQMHG-HNNXBMFYSA-N 304.346 2.184 0 1 DEAF COc1cncc(N)c1-c1nc2nc(Br)ccc2[nH]1 587252947 UXVVYVJDEKBEIQ-UHFFFAOYSA-N 320.150 2.373 0 1 DEAF CC(C)[C@](C)(O)c1nc2ccc(CN3CCOCC3)cc2[nH]1 586890011 PCHXODGQTAUQEF-KRWDZBQOSA-N 303.406 2.259 0 1 DEAF COc1ccc([C@H]2CCc3c(cnc4nc(N)nc(N)c34)C2)cc1 5800972 GPEFGEOGGKITPQ-NSHDSACASA-N 321.384 2.470 0 1 DEAF 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)N2Cc1ccc(F)c(F)c1 101668965 YDLWLZDVUCXHBW-FGBPIHPUSA-N 301.336 2.225 0 1 DEAF Cn1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1 103263520 WYSVCKWYYYLGNF-UHFFFAOYSA-N 305.700 2.408 0 1 DEAF CCCCCC=C[C@H](O)[C@@H](O)[C@H](O)CCCCCC(=O)O 2356681804 GTJOQTFPQLBALB-SQWLQELKSA-N 302.411 2.241 0 1 DEAF COc1cc([C@@H]2COc3cc(O)ccc3C2=O)c(O)cc1O 14758868 KPWKGYKPSLJFDC-NSHDSACASA-N 302.282 2.171 0 1 DEAF biogenic CN1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCCC1 95894026 MCKBGGUJVDZGQD-KURKYZTESA-N 314.429 2.372 0 1 DEAF C[C@@H]1CC[C@H](C(=O)O)N[C@H]1c1cccc(N2CCCC2=O)c1 253986933 PCKBVVQCIBVNRH-DJSGYFEHSA-N 302.374 2.327 0 1 DEAF c1cncc(-c2noc(SCc3nc4cnncc4[nH]3)n2)c1 586966315 BBORWZHVXZOGJV-UHFFFAOYSA-N 311.330 2.090 0 1 DEAF CCC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C 428926 DETIACCBTVMRSC-LBPRGKRZSA-N 322.430 2.159 0 3 DEAF CC(C)Sc1ccc2[nH]c3cc(C(=O)O)nn3c(=O)c2c1 100570091 YGWUGGJYHSPWFN-UHFFFAOYSA-N 303.343 2.375 0 1 DEAF O=C(Nc1ncccn1)C1=C(O)CCn2c1nc1ccccc12 26993842 LFOPUAIVKHADEB-UHFFFAOYSA-N 307.313 2.138 0 1 DEAF COCCNC(=O)[C@H]1CCCN(Cc2ccc(C)cc2)CC1 61905388 COUFERXSLRMEMD-KRWDZBQOSA-N 304.434 2.360 0 3 DEAF COC(=O)[C@]12C[C@H]3CCN(C(=O)N[C@@H]1c1ccccc1)[C@@]32C 72134067 CUVSYXJKBOWUQO-OMNBBPDLSA-N 300.358 2.095 0 1 DEAF COc1ccc2c(c1)C(Oc1ccccc1)=C(C(N)=O)[S@]2=O 253647392 STMGPOFGFNNITO-QFIPXVFZSA-N 315.350 2.049 0 1 DEAF Clc1ccc(Cn2cnc3c(-n4cncn4)ncnc32)cc1 299823848 BGJWTXUAHUCOMU-UHFFFAOYSA-N 311.736 2.109 0 1 DEAF Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cc(F)ccc1F 299850750 LXVVYSIVJWLSHS-ZDUSSCGKSA-N 307.300 2.210 0 1 DEAF CN[C@H](c1cccnc1)c1nc2ccnc(Br)c2[nH]1 587222923 LPMVHWPYCDOYBO-SNVBAGLBSA-N 318.178 2.424 0 1 DEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(Br)c(F)cc2[nH]1 587234419 FXMZKDCAOLNLHP-NTSWFWBYSA-N 312.142 2.314 0 1 DEAF N=c1[nH]c2nc(C[C@@H]3OCCc4ccsc43)nc-2c(Cl)[nH]1 587036725 KSYLUCZAQDHLMP-ZETCQYMHSA-N 321.793 2.288 0 1 DEAF COc1ccc(NC(C)(C)c2nc3c(O)nc(O)nc3[nH]2)cc1 587200908 BNWODASFHLLYRI-UHFFFAOYSA-N 315.333 2.120 0 1 DEAF COc1cc2c3c(c1)O[C@]1(C(=O)Cc4ccccc41)[C@@H](C2)C3=O 587446738 FAYWEUHUTDBWPY-LIRRHRJNSA-N 306.317 2.463 0 1 DEAF COc1cccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C)c1 1772634850 ABSVNNBEHSNZCK-UHFFFAOYSA-N 320.370 2.173 0 1 DEAF COCCNc1c(-c2ccc3nccn3c2)nc2cnccn12 1857584487 YTFFDBDBSPHEHI-UHFFFAOYSA-N 308.345 2.102 0 1 DEAF COc1ccc2c(c1)CCN2C(=O)NC1C[C@H]2CC[C@H](C1)N2C 101214832 AJNJTJMSBWVYRH-HUUCEWRRSA-N 315.417 2.393 0 1 DEAF CC(C)(C(=O)N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](O)(C3)C2)N1CCCCC1 101071712 QHTIJRCYQOYDKG-JJHFGIKNSA-N 320.477 2.307 0 1 DEAF C[C@H]1CCC[C@@H](C)N1CCCNC(=O)CN1C(=O)CCC1(C)C 27756095 NUHCYPSRYYLATE-GASCZTMLSA-N 323.481 2.157 0 1 DEAF O=C1c2c(O)cccc2C(C(=O)[C@H]2CCCN2)c2cccc(O)c21 27556014 FWSJXMOUUVJNTI-GFCCVEGCSA-N 323.348 2.095 0 1 DEAF CCN(CC)CCOC(=O)[C@@](C)(COC(C)=O)c1ccccc1 27429564 LXKIRKUCSDPKKK-SFHVURJKSA-N 321.417 2.392 0 1 DEAF CC(=O)O[C@@H]1CC(C)=CCC(=O)[C@H](C)C[C@@H]2OC(=O)[C@H](C)[C@H]21 2356648783 PRGOXDRZYVDBGK-RQMZHTQNSA-N 308.374 2.431 0 1 DEAF COc1ccc(-n2cc(Cn3c(=O)oc4ccccc43)nn2)cc1 81316023 WOYZUCOOPJLAMU-UHFFFAOYSA-N 322.324 2.232 0 1 DEAF Nc1nc2c(c(N3CCNCC3)n1)CCC[C@H](c1ccccc1)C2 49066936 LBDWDJPSKODCQY-HNNXBMFYSA-N 323.444 2.131 0 1 DEAF O=c1n(CC2CC2)c2cccnc2n1-c1ccc2c(c1)OCO2 139093471 XESIKBPNDZPUFI-UHFFFAOYSA-N 309.325 2.326 0 1 DEAF CCCCCCn1cnc2c(Sc3nnnn3C)ncnc21 98084884 WVMKJJWMGXOLPX-UHFFFAOYSA-N 318.410 2.081 0 1 DEAF COC(=O)/C=C/CNC(=O)c1cc(-c2ccc(C)cc2)on1 473114008 LCOMOAJUJYSROG-ONEGZZNKSA-N 300.314 2.109 0 1 DEAF CC(=O)Nc1ccc(S(=O)(=O)NNc2cccc(F)c2)cc1 299835931 FBIKKEGAUKWNCW-UHFFFAOYSA-N 323.349 2.090 0 1 DEAF CC(=O)c1cc(-c2ncccn2)c2cc(N3CCOCC3)ccn12 653786067 IKEBFCJNZHLJHU-UHFFFAOYSA-N 322.368 2.436 0 1 DEAF COc1cc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2cn1 586924110 HPGCJJMODSUIJN-FPLPWBNLSA-N 315.354 2.411 0 1 DEAF O=C(O)c1cccc2c1CCN[C@@]21CCc2c(C(=O)O)cccc21 963126665 WNXJMEILJOZHMZ-LJQANCHMSA-N 323.348 2.419 0 1 DEAF CCSc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1 13492484 VGSBMDOWAWHTIU-UHFFFAOYSA-N 301.375 2.274 0 1 DEAF CNC[C@@H](O)CN1CCc2c(cccc2Oc2ccccc2)C1 1857569151 DHCVLGXJHPETPE-MRXNPFEDSA-N 312.413 2.417 0 1 DEAF Cc1ccc2c(c1)[C@H]1CC(=O)N(CC(C)C)C(=O)C1=C(N)O2 1857647755 WUPAHHREDKYBCR-GFCCVEGCSA-N 300.358 2.056 0 1 DEAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4)cc2)cc1 100108747 JMXXLVJTBCYGCG-REPLKXPHSA-N 321.424 2.083 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45c6cccc(OC)c6N[C@@H]4[C@H]2C[C@H]1[C@H]3[C@@H]5O 2356521674 HTETYMBEAKZXSG-FHJCAFIWSA-N 324.424 2.141 0 1 DEAF COC(=O)C1=CC[C@H]2C(C(=O)OC)=CC(=O)[C@H](C(C)C)C[C@H]12 14453762 YEXAUOOBSOCFCB-WXHSDQCUSA-N 306.358 2.066 0 1 DEAF biogenic COC(=O)c1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccn1 587394734 ZUGHZNAHBJKUKX-HNNXBMFYSA-N 312.325 2.465 0 1 DEAF Nc1ncnc2[nH]c([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc12 587076186 KRVPKSJIAVOXCR-JTQLQIEISA-N 314.736 2.206 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(C[C@H](C(=O)O)C1(C)C)[C@@H](C2)C3=O 587452472 VCDUUMAIYMAFAM-RVPKQNPDSA-N 302.326 2.312 0 1 DEAF N=c1cc[nH]cc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587249624 PQEIKVQEKLAWRB-UHFFFAOYSA-N 314.658 2.451 0 1 DEAF Cc1ccc([C@]2(C(O)O)NCCc3ccc(F)c(C)c32)cc1 962302494 SVEFQGXQUZFEGF-SFHVURJKSA-N 301.361 2.143 0 1 DEAF Nc1c([C@@H]2NCCc3ccc(O)cc32)ccnc1Br 963353766 SMRVAPLXOIXLIK-ZDUSSCGKSA-N 320.190 2.367 0 1 DEAF CN1CCc2cn(C)nc2[C@H]1[C@H]1CCCN1C(=O)OC(C)(C)C 963956604 YZJDRYUULBNHBD-UKRRQHHQSA-N 320.437 2.349 0 1 DEAF C[C@H]1CCCN(C(=O)[C@@H](N)CCNCc2ccc(Cl)cc2)C1 13561261 BZGBSWOLJKCNGN-BBRMVZONSA-N 323.868 2.406 0 1 DEAF CC(=O)NC[C@H]1CN(c2ccc(-n3cccc3)c(F)c2)C(=O)O1 3828790 GEUNXDRAMBSLSX-ZDUSSCGKSA-N 317.320 2.078 0 1 DEAF OC1[C@@](O)(Cc2ccccc2)CCC[C@]1(O)Cc1ccccc1 6580885 XFZCSXLMEMHGLS-PMACEKPBSA-N 312.409 2.479 0 1 DEAF NC[C@@H]1C[C@]1(C(=O)[C@@H]1NCCc2ccccc21)c1ccccc1 29127991 QSCRGZVJRUUPPV-HQRMLTQVSA-N 306.409 2.359 0 1 DEAF Cc1cc(C)c(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)c(C)c1 28863940 HVJSJHOFRJRHNU-CRWXNKLISA-N 303.358 2.429 0 1 DEAF COC[C@H](C(=O)Oc1c(OC)cccc1OC)N1CCCCC1 29567381 OUVOBYKDBOWJCZ-CYBMUJFWSA-N 323.389 2.110 0 1 DEAF CN(C)c1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O 28951036 UDAONTIULXFSDQ-UHFFFAOYSA-N 320.201 2.406 0 1 DEAF C=C(c1ccccc1OC[C@@H](O)CNC(C)C)n1cnc(C)c1 33886619 LPSXDXCCSPKSIX-INIZCTEOSA-N 315.417 2.448 0 1 DEAF O=C1NC[C@@H]2c3c(cccc31)CCN2C(=O)NCc1ccccc1 45350627 ZRADFFFJPCSXHU-MRXNPFEDSA-N 321.380 2.239 0 1 DEAF CCCN1CCCC[C@@H](NC(=O)c2ccc(F)c(F)c2)C1=O 199262263 ZITVHVIVFKUOSZ-CQSZACIVSA-N 310.344 2.486 0 3 DEAF CC(C)CN1C(=O)N2CCc3ccccc3[C@H]2CS1(=O)=O 96019123 HMSWPLWQBANMDC-CQSZACIVSA-N 308.403 2.007 0 3 DEAF COc1ccc([C@@H](O)CCc2cc(OC)c(O)cc2O)cc1O 238775956 HWBWIVIFJQOICR-LBPRGKRZSA-N 320.341 2.487 0 1 DEAF O=C1CCc2cc3nc(C[S@@](=O)CC4CC4)[nH]c3cc2N1 586959154 LRAQWRQAYAFCLX-NRFANRHFSA-N 303.387 2.106 0 1 DEAF N[C@@H](c1nc2cc(Br)c(F)c(F)c2[nH]1)C1COC1 587255728 PCMYVZQUSQCLET-SECBINFHSA-N 318.121 2.250 0 1 DEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(F)cc(Br)c2[nH]1 587234411 FVEHIQIROWRNLD-NKWVEPMBSA-N 312.142 2.314 0 1 DEAF COC(=O)c1ccc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2c1OC 586911770 SXXJBKVNKLVGSM-SECBINFHSA-N 318.329 2.167 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccnn1-c1ncccn1)O2 587392204 RWIUAYIGJCWAEC-HNNXBMFYSA-N 321.340 2.259 0 1 DEAF COc1cccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1O 587786758 MIJLEBLZEXQADY-UHFFFAOYSA-N 311.297 2.275 0 1 DEAF COC(=O)c1ccnc2[nH]c([C@H](C)Sc3ncccn3)nc12 586962927 CIFYQKFXBXTSIQ-QMMMGPOBSA-N 315.358 2.388 0 1 DEAF COc1nccc2nc(CSc3ncccc3C(=O)O)[nH]c12 586968820 QSZCYCKMJXHGPS-UHFFFAOYSA-N 316.342 2.352 0 1 DEAF FC(F)c1c(-c2nc3nc(Cl)c[nH]c-3n2)cnc2ncnn12 587127953 DRFQSQNLSRWIQV-UHFFFAOYSA-N 322.666 2.000 0 1 DEAF COc1ccc(S(=O)(=O)Cc2nc3c(C)nccc3[nH]2)cc1 586921093 XHPAILDXZXXWHQ-UHFFFAOYSA-N 317.370 2.249 0 1 DEAF CC[C@@]1(c2cnccn2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963036481 SYQMZUZLKOOGJQ-KPZWWZAWSA-N 308.385 2.184 0 1 DEAF C[C@H]1[C@H]2CC[C@H](O2)[C@]2(C)[C@@H](OCc3ccccc3)C(=O)C[C@]12O 169642280 UPTIMHJXUBEYEH-PMBYUEKTSA-N 316.397 2.479 0 1 DEAF CCCn1c(=O)c2[nH]c(-c3cccs3)nc2n(CCC)c1=O 12405313 PQZQXCPOCQBALR-UHFFFAOYSA-N 318.402 2.435 0 1 DEAF COc1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1OC 13681628 IDOQJBCQIOKYHU-UHFFFAOYSA-N 309.321 2.271 0 1 DEAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1OC 14642716 INGGXWWOTDZRPX-CXAGYDPISA-N 318.325 2.152 0 1 DEAF biogenic O=C1Nc2ccccc2N=C(c2ccccc2)[C@H]1N1CCOCC1 4410554 SAGFPZZBRJTRAZ-GOSISDBHSA-N 321.380 2.460 0 3 DEAF CC(=O)c1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@H]2C(=O)NC(=O)[C@@H]12 1857544619 PXQVMOUDEVWYEZ-TVFCKZIOSA-N 317.344 2.369 0 1 DEAF CCOc1cc2c(cc1O)-c1cc(=O)c(C(=O)O)cn1[C@H](C)C2 1857652894 GBTKNXBLPPTZRA-SECBINFHSA-N 315.325 2.435 0 1 DEAF CCCOC(=O)CCc1ccc(OC[C@@H](O)CNC(C)C)cc1 29210808 FVZDIWHXXGHACI-INIZCTEOSA-N 323.433 2.310 0 1 DEAF CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CC1 28129981 GDIRNDQGOGEJRM-UHFFFAOYSA-N 305.765 2.172 0 1 DEAF COc1ccc(Cn2cc(C(=N)S)c3c(N)ncnc32)cc1 28004320 LOYRVTGKDABSJD-UHFFFAOYSA-N 313.386 2.326 0 1 DEAF CCOC(=O)/C=C/n1ccc(=O)n2nc(-c3ccccc3)cc12 29462586 FSMNJRWVFJHNLS-PKNBQFBNSA-N 309.325 2.197 0 1 DEAF COC1=CC(=O)O[C@@](C=Cc2ccccc2)(OC)[C@@H]1OC(C)=O 2356709708 REYHFHICSRTQSJ-IAGOWNOFSA-N 318.325 2.061 0 1 DEAF CC[C@@H]1OC(=O)CCCCC=CC[C@H](O)[C@H]2[C@@H]3[C@H]1C[C@@H](O)[C@@H]23 2356820401 FKMZROJSTNLXSH-JIPGEXSLSA-N 308.418 2.432 0 1 DEAF N=C(N)SCCOc1oc(=O)c2cc(N)ccc2c1Cl 70463318 KUCFUXNUNXDYHP-UHFFFAOYSA-N 313.766 2.034 0 1 DEAF COc1ccc([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@H]2O)cc1 14728248 FEKOGNMSBYBYSO-SJORKVTESA-N 316.309 2.087 0 1 DEAF biogenic COc1ccc(S(=O)(=O)c2ccccc2CC(=O)O)cc1 45319688 BZWDHUMJSSLVCR-UHFFFAOYSA-N 306.339 2.155 0 1 DEAF C[C@@H]1O[C@@H](O[C@H](C)CCCCCCCC(=O)O)[C@H](O)C[C@H]1O 197961755 UMKVAMCFIAMCAV-JTTNIQEDSA-N 318.410 2.064 0 1 DEAF in-vitro CCNc1nc(NCCCCO)nc2cc(OC)c(OC)cc12 82131617 STNFEAXRGVIEKU-UHFFFAOYSA-N 320.393 2.263 0 1 DEAF CC(C)C(=O)N(C(=O)C(C)C)c1n[nH]c(=O)c2ccccc12 95604721 JKQOSPDUIVJFRF-UHFFFAOYSA-N 301.346 2.095 0 1 DEAF C/C(=C/C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1)[C@H](O)[C@H](C)O 238751759 WDSCDQQQRGGVPJ-QTJUBEMBSA-N 323.477 2.246 0 1 DEAF COC(=O)c1cc(=O)c2c(O)cc3c(c2o1)C=CC(C)(C)O3 96908143 BZCKKJWGPFWAES-UHFFFAOYSA-N 302.282 2.469 0 1 DEAF N=c1[nH]cc2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)nc-2[nH]1 587109756 UCLOVWIOAXGWJA-UHFFFAOYSA-N 323.234 2.101 0 1 DEAF N=C(N)c1ccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2c1 587960948 HBAKBZUMRSEHRW-UHFFFAOYSA-N 308.341 2.065 0 1 DEAF COC(=O)c1cc2[nH]c([C@H]3CC(=O)OC3(C)C)nc2cc1OC 586913347 YNOKSJMHAYOFMQ-SECBINFHSA-N 318.329 2.167 0 1 DEAF Oc1cccc2c1O[C@H]1[C@@H](O)CC[C@H]3CN(CC4CC4)CC[C@@]231 13738595 KTXMLKWFHNEBJM-FDARSICLSA-N 315.413 2.278 0 1 DEAF CN(C)C(=O)CNCCc1cccc(OCCC(C)(F)F)c1 1857538272 VDMBOSAQISDFJX-UHFFFAOYSA-N 314.376 2.331 0 1 DEAF Cn1c(Nc2ccc(-c3ccccc3)cc2)cc(=O)n(O)c1=O 1857566088 BBQDDHCOVJFTRY-UHFFFAOYSA-N 309.325 2.195 0 1 DEAF Cc1ccc2c(c1)[nH]c(=O)n2C(=O)OC1C[C@H]2CC[C@H](C1)N2C 100649633 VRNQKPVHCINZQC-VXGBXAGGSA-N 315.373 2.248 0 1 DEAF Cn1cc(C(=O)C(=O)NCc2cccc(O)c2)c2ccccc21 27556963 DVVRYFHMCDQDCS-UHFFFAOYSA-N 308.337 2.383 0 1 DEAF C[C@@H](CN)C(=O)NCCCCc1ccc(CCCCN)s1 28652639 NILCGOAKNCPCHT-ZDUSSCGKSA-N 311.495 2.063 0 1 DEAF O=c1[nH]c(SCc2ccccc2)ncc1Cc1cncnc1 26574990 SMGLYIXOLGGKSV-UHFFFAOYSA-N 310.382 2.443 0 1 DEAF C[C@H]1C[C@@](O)(CO)C[C@H]2C=C[C@@H](C)[C@H](C=CC=CC(=O)O)[C@H]12 2356463545 DKQRVRCWGGSXND-GKJLGGESSA-N 306.402 2.391 0 1 DEAF COc1ccc([C@H]2Cc3cc(O)cc(O)c3C(=O)O2)cc1O 13339833 MZKMQBPFGDJUFV-CQSZACIVSA-N 302.282 2.266 0 3 DEAF biogenic COCC(=O)N1CCC(=O)N(C2CCCC2)Cc2ccccc21 299850071 ABUOJCXEHQAZRM-UHFFFAOYSA-N 316.401 2.341 0 1 DEAF COC[C@H]1CNC(=O)[C@H]2CCN(Cc3ccc(F)cc3)CC[C@H]21 299841693 BSUSRBNTMXXWAU-PVAVHDDUSA-N 320.408 2.046 0 1 DEAF O=C(O)c1cn(Cc2ccc(Br)cc2)cc(O)c1=O 653895796 VQFVVYLESSNUEB-UHFFFAOYSA-N 324.130 2.063 0 1 DEAF COCC(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587868163 WHZYPCCKOPWDLO-UHFFFAOYSA-N 315.251 2.259 0 1 DEAF COc1cc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2cc1F 587256736 PZICGTFGVOYPLO-SNVBAGLBSA-N 323.368 2.312 0 1 DEAF CCNCCCCNCCCCCNCCCCNCC 13604291 YTONJYQKOZGWBW-UHFFFAOYSA-N 300.535 2.115 0 1 DEAF CC(C)(C)OCc1ccc(-c2n[nH]c(S(C)(=O)=O)n2)cc1 1857751345 FQEUDXFNAUXCSA-UHFFFAOYSA-N 309.391 2.190 0 1 DEAF CC(=O)NC1=NN(C(C)=O)[C@](C)(c2ccc(C(C)=O)cc2)S1 1857766575 UGBGIEWAWQGBKT-HNNXBMFYSA-N 319.386 2.064 0 1 DEAF CCOC(=O)CC[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C(=O)O 28264377 IZRLCLWHRVBIKP-BXUZGUMPSA-N 319.357 2.008 0 1 DEAF Cc1c2c(=O)n(-c3ccc(F)cc3Cl)[nH]c2cc(=O)n1C 64447718 JSZBTGWTGLVHSN-UHFFFAOYSA-N 307.712 2.118 0 1 DEAF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)[C@@H](O)C(=O)CC[C@]34C)[C@@H]1CCC2=O 34645665 MAPLEUYNDAGXIX-MOZDRDNRSA-N 320.429 2.253 0 1 DEAF O=C(Cc1c(F)cc(F)cc1F)N[C@@H]1COc2ncccc21 146515214 NUERIMOKULECME-CYBMUJFWSA-N 308.259 2.291 0 1 DEAF COc1ccc2c(c1)CN1CN(C3CCCC3)S(=O)(=O)C[C@@H]21 96020161 IVFFBPOZQWTPAX-INIZCTEOSA-N 322.430 2.097 0 3 DEAF O[C@]1(c2ccc(Br)cc2)CN2CCCC[C@H]2CO1 299846528 CIVRBBGRLFBGIF-UONOGXRCSA-N 312.207 2.479 0 1 DEAF CN(C)c1cccc(C(=O)OCCn2nnc3ccccc32)c1 653755946 KLUGCHPVFNYRSQ-UHFFFAOYSA-N 310.357 2.354 0 1 DEAF C=C1C=C(n2nc3cc2Oc2ccc(F)cc2-3)c2nncn2N1 587875126 FWSSSCPIUWCKCS-UHFFFAOYSA-N 308.276 2.346 0 1 DEAF Cn1nccc1CS(=O)(=O)Cc1nc2cccc(Cl)c2[nH]1 586922344 TWJSWWMGFXSWDI-UHFFFAOYSA-N 324.793 2.065 0 1 DEAF Cc1cc(F)c2[nH]c([C@@H](N)Cc3cccc(C(N)=O)c3)nc2c1 587259301 CBHHMSILVKQRLX-ZDUSSCGKSA-N 312.348 2.352 0 1 DEAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1 587960738 BBTFMDGCSQPPKQ-NXEZZACHSA-N 306.387 2.124 0 1 DEAF COc1cncc([C@@]2(C)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962891186 CMYXLJATRPWTEU-DOTOQJQBSA-N 316.332 2.092 0 1 DEAF N#Cc1cccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c1 146856419 RGXVNVRDWNLFAZ-UHFFFAOYSA-N 320.308 2.416 0 1 DEAF CCCS(=O)(=O)N(C)[C@H]1CCN2CCc3ccccc3[C@H]2C1 5836751 LJPDFKRYOKWXMQ-DOTOQJQBSA-N 322.474 2.420 0 1 DEAF in-vitro 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)N2Cc1ccc(F)c(F)c1 169296084 YDLWLZDVUCXHBW-PJNJKDIMSA-N 301.336 2.225 0 1 DEAF CCOC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 100053206 NMPOSNRHZIWLLL-VGWMRTNUSA-N 317.385 2.258 0 1 DEAF endogenous,world CCCCN1C(=O)c2ccc(OCCCC(=O)O)cc2C1=O 29475977 KYACJWURKZBAAC-UHFFFAOYSA-N 305.330 2.326 0 1 DEAF CCCN(CCC)C(=O)COC(=O)c1ccccc1OC(C)=O 27846550 XCEUBKDKAYYEQR-UHFFFAOYSA-N 321.373 2.417 0 1 DEAF O=C(O)[C@@H]1CSC(c2csc(-c3ccccc3O)n2)=N1 36422191 XVWLTTDUJXRGEJ-VIFPVBQESA-N 306.368 2.462 0 1 DEAF in-vitro COc1cc(/C=C/C(=O)N2C=CCCC2=O)cc(OC)c1OC 238763856 JGGPBBZWGYVZLP-BQYQJAHWSA-N 317.341 2.388 0 1 DEAF NS(=O)(=O)Cc1ccc(-c2nc3c(F)cccc3[nH]2)cc1 586930191 NPMTYCFSPVQTNO-UHFFFAOYSA-N 305.334 2.158 0 1 DEAF COC(=O)[C@H]1COC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587530198 BKJDJXWIZVQXSU-KDOFPFPSSA-N 316.353 2.089 0 1 DEAF CC(C)(SCc1nc2cc3c(cc2[nH]1)OCCO3)C(=O)O 586958437 COUITILEZPNESS-UHFFFAOYSA-N 308.359 2.431 0 1 DEAF Nc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)ccc1F 962900248 PGDTVIXXASEMKN-LSDHHAIUSA-N 304.296 2.235 0 1 DEAF COc1cccc(CN(C(=O)c2ccccc2)[C@H](C)C(N)=O)c1 1772636112 OVXYDEFBJIUMAF-CYBMUJFWSA-N 312.369 2.211 0 1 DEAF CCc1nn(C)c2c1C(c1ccccc1Cl)=NCC(=O)N2C 169335518 GKUBGXNQSYXWKB-UHFFFAOYSA-N 316.792 2.450 0 1 DEAF CCOc1cnc2cccc(-c3cc4c([nH]3)CCNC4=O)c2n1 206080427 KKBGGKFCFCEFRX-UHFFFAOYSA-N 308.341 2.310 0 1 DEAF N#CN1CC[C@H](NC(=O)c2cc(-c3cccc(Cl)c3)no2)C1 1857569226 ZCLHBFLSTMSYFI-LBPRGKRZSA-N 316.748 2.280 0 1 DEAF COc1cc(OC)c2c(c1O)O[C@@H](c1ccccc1)[C@H](O)C2=O 2356660616 JJZWXZHIIUVDTN-CVEARBPZSA-N 316.309 2.087 0 1 DEAF CC(=O)C[C@H]1C[C@@H](OC(C)=O)c2c(OC(C)=O)cccc2C1=O 2356786168 ZGEIDJBBDGKOCJ-SWLSCSKDSA-N 318.325 2.398 0 1 DEAF N=C(N)NC(=O)c1ccc2c(c1)[C@@H](O)c1c(Cl)cccc1-2 38213738 QJDVFALHYFCYKV-CYBMUJFWSA-N 301.733 2.025 0 1 DEAF C[C@@H]1CC(=O)NN=C1c1ccc(OCCCN2CCCC2)cc1 73219913 SMIRNBCIQIPOFS-CQSZACIVSA-N 315.417 2.411 0 1 DEAF C[C@H](O)C1=CN2[C@H]3C[C@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2ccccc12 199901875 LWSDVTSJDOUAFK-MHAZOHMYSA-N 324.424 2.353 0 1 DEAF O=C(O)c1cccc([C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1 40639579 WSUNJEAUVZFOBW-MHEUCROKSA-N 303.358 2.331 0 1 DEAF COC[C@@H]1Cc2c(-c3cc[nH]n3)sc(SC)c2C(=O)N1 145643167 UHDYVWQTUFNUMX-ZETCQYMHSA-N 309.416 2.161 0 1 DEAF Cc1nn(-c2ccccc2Br)cc1-c1nnn[nH]1 96938522 KSZPGPAXPGEADC-UHFFFAOYSA-N 305.139 2.123 0 1 DEAF Cc1ccc(S(=O)(=O)Nc2ccc(NC(=N)N)cc2)cc1 299871243 YEBKIPDWIJVJKE-UHFFFAOYSA-N 304.375 2.101 0 1 DEAF COc1ccc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c(Cl)n1 587083979 PVCYNWYYTFCOCF-UHFFFAOYSA-N 311.132 2.094 0 1 DEAF Nc1cc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2cn1 587041416 NMCNRUWWLCCHDN-HIFRSBDPSA-N 311.414 2.486 0 1 DEAF O=C(NCc1ccncc1)c1cccnc1NCc1ccncc1 1772643449 VYQSEEUUZVHBLZ-UHFFFAOYSA-N 319.368 2.414 0 1 DEAF c1ccc(N2CCN(CCc3nc4ccccc4[nH]3)CC2)nc1 13581158 SGQINIGEEAYUDC-UHFFFAOYSA-N 307.401 2.323 0 1 DEAF CCOC(=O)C1=C2CCCN2C(=S)N[C@@H]1c1cccc(O)c1 1857640173 RVQXXESWQKJIRG-CQSZACIVSA-N 318.398 2.234 0 1 DEAF O=C(CN1CCN(Cc2ccccc2F)C1=O)NC1CCCC1 428429 NORWFNMMWFSWQW-UHFFFAOYSA-N 319.380 2.122 0 3 DEAF CC(C)(C)NCc1cc2cc(S(N)(=O)=O)sc2s1 1482625 YZBMVCJXJMVFCT-UHFFFAOYSA-N 304.462 2.498 0 1 DEAF CSC=CC(=O)N1CCC[C@@H]1NC(=O)Cc1ccccc1 2356600676 UGYHSFVZFOEWDO-CQSZACIVSA-N 304.415 2.171 0 1 DEAF Cc1cc(C)c2c(=O)n3c(nc2c1)[C@H](C)NC(=O)c1cccnc1-3 61921384 AZTAOLGOCMMRRZ-NSHDSACASA-N 320.352 2.202 0 3 DEAF CC(C)CN1CCC[C@H]1c1nc(C2=CN[C](N(C)C)C=C2)no1 2356872426 WSATXHSDKRLOKW-AWEZNQCLSA-N 316.429 2.414 0 1 DEAF CC(=O)OC[C@@H](OC(C)=O)C(C)(C)[C@H](C=C(C)C)OC(C)=O 14822589 YCPRKSWWEMVOBC-LSDHHAIUSA-N 314.378 2.405 0 1 DEAF biogenic CS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)nn2)cc1 40380601 TULSRFAOYNXAQA-UHFFFAOYSA-N 317.345 2.477 0 1 DEAF N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3O)o2)nc1 40935391 AGOLYDMVOXEACB-UHFFFAOYSA-N 321.340 2.282 0 1 DEAF CC(=O)Nc1ncc(CCc2ccc(NC(=N)N)cc2)s1 95581490 KDPOUVBPGICESV-UHFFFAOYSA-N 303.391 2.192 0 1 DEAF CC[C@H](C)c1nc2nc(N3CCC[C@H]3CO)ccc2nc1O 299873704 AEPVUSQBXLDESU-QWRGUYRKSA-N 302.378 2.205 0 1 DEAF CCOC(=O)[C@]1(C)[C@H](C)NC(=O)N(C)[C@@H]1c1ccc(O)cc1 473153315 AECXMILBVOOOBV-OWRWGESLSA-N 306.362 2.046 0 1 DEAF N[C@@H](c1nc2cc(Br)cc(C(=O)O)c2[nH]1)C1CC1 587255472 HIHQZYLPNQSDDR-SECBINFHSA-N 310.151 2.433 0 1 DEAF COC(=O)c1cc2nc(CCc3ccc(C)c(N)c3)[nH]c2cn1 587249480 BEADLHFAIBEPTI-UHFFFAOYSA-N 310.357 2.420 0 1 DEAF O[C@@H](c1nc2cncc(Br)c2[nH]1)C1CCOCC1 586914130 UEEKFIYHZQAXKS-LLVKDONJSA-N 312.167 2.180 0 1 DEAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2c(N)ncnc2[nH]1 587117763 WHPUPCXJRWVUSY-UHFFFAOYSA-N 317.662 2.008 0 1 DEAF COc1ccc(C[C@H](C)c2nc3cnnc(O)c3[nH]2)cc1OC 587927117 ROXNVQCXTYPLGE-VIFPVBQESA-N 314.345 2.422 0 1 DEAF COc1cc2c3c(c1)O[C@](C)(C1(C)COCOC1)[C@@H](C2)C3=O 587449301 AYMIOAGFAPULQM-SJCJKPOMSA-N 304.342 2.212 0 1 DEAF CCOC(=O)Cc1nc2c(Cl)c(Br)cnc2[nH]1 587777446 LTLAQPJVQBHPPU-UHFFFAOYSA-N 318.558 2.479 0 1 DEAF COc1cccc(CCNC(=O)Cc2ccccc2CCO)c1 1650689 MZTCGLSCCGRNHZ-UHFFFAOYSA-N 313.397 2.131 0 1 DEAF COc1c2c(c(O)c3c1OC[C@H](c1ccccc1)[C@@H]3O)OCO2 59729533 ZMBBHXKABSUVRA-PWSUYJOCSA-N 316.309 2.339 0 1 DEAF COc1ccc2c(c1O)C(=O)C[C@@H]1[C@](C)(CO)CC[C@H](O)[C@@]21C 2356442734 NXDPHEXBZKRMFI-BODMPHMZSA-N 320.385 2.014 0 1 DEAF CC(=O)O[C@@H]1CC=C(C)C[C@@H]2OC(=O)C(C)=C2[C@H](O)C=C1C 2356549273 XDVSLGQADFJLSF-KFWWJZLASA-N 306.358 2.207 0 1 DEAF NC[C@@H]1CCCc2cc(S(=O)(=O)c3cncs3)ccc21 49037489 JSKGUQOIYQAUEG-NSHDSACASA-N 308.428 2.355 0 1 DEAF COC(=O)c1cc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2cn1 587136894 PIJZSMMNHUUDEB-UHFFFAOYSA-N 322.246 2.411 0 1 DEAF COc1cc2nc(CS(=O)(=O)C3CCCC3)[nH]c2cc1OC 586924251 NELYELIZLAIUIJ-UHFFFAOYSA-N 324.402 2.438 0 1 DEAF CN1CCN(c2ccc3nc([C@@H](N)C(C)(C)C)[nH]c3c2)CC1 587259024 PDPQJSBSSNCCRR-OAHLLOKOSA-N 301.438 2.361 0 1 DEAF O=C1CSC[C@@H](c2nc3cccc(OC(F)(F)F)c3[nH]2)N1 587042265 BZLRGWJDJJCORO-ZETCQYMHSA-N 317.292 2.366 0 1 DEAF Oc1nc(O)c2ccc(CCc3ccc(F)c(F)c3)nc2n1 587368233 KTAXQLIXINVDOW-UHFFFAOYSA-N 303.268 2.499 0 1 DEAF FC(F)(F)c1nn(Cc2nc3cncnc3[nH]2)c2c1CCCC2 587119869 JVQYEIANAYGVCB-UHFFFAOYSA-N 322.294 2.495 0 1 DEAF CN1C(=O)C[C@H]2CNC3(CCC(CO)CC3)c3cccc1c32 963036734 VBWBTQLOADCYJW-XYEKJYRLSA-N 300.402 2.118 0 1 DEAF Oc1cc(NCCc2cccc(Br)c2)nc(O)n1 1857568040 GDGUHNCNBCPDLG-UHFFFAOYSA-N 310.151 2.305 0 1 DEAF CCCn1c(=O)c2[nH]c(CC(C)(C)C)nc2n(CCC)c1=O 12405335 OJFPOUIECAYXKT-UHFFFAOYSA-N 306.410 2.295 0 1 DEAF COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@@H](O)C2=O 14728167 GFJHYDNKEYOVJH-IRXDYDNUSA-N 314.293 2.101 0 1 DEAF C[C@]12C=CC(=O)N[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@H](C(N)=O)CC[C@H]12 169369944 BLXUFWFNFRBFNQ-PDGCTFGISA-N 316.445 2.385 0 1 DEAF COC(=O)N1C(=O)C[C@H]2[C@@H](C(=O)OCc3ccccc3)CC[C@@H]21 27518164 KGUVDGZTNNDCMT-IHRRRGAJSA-N 317.341 2.123 0 1 DEAF CCCN(CCCNC(C)=O)[C@@H]1CCc2c(O)cccc2C1 28002224 CGESPGCUFOAUEG-MRXNPFEDSA-N 304.434 2.488 0 1 DEAF Cc1ncc(CNC(=O)Nc2ccc(F)cc2)c(CO)c1O 28376021 LJHLOGSUZLRUOI-UHFFFAOYSA-N 305.309 2.049 0 1 DEAF NC(=O)CN1C(=O)S/C(=C\c2cccc3ccccc23)C1=O 40943585 GZVUUQQUHWOYIB-JYRVWZFOSA-N 312.350 2.361 0 1 DEAF CCOC(=O)[C@@H](C)NC(=O)NC12C[C@H]3C[C@@H](CC(F)(C3)C1)C2 195425467 ZOSXNGVOBGGWPY-FSVCHBRZSA-N 312.385 2.298 0 1 DEAF Oc1nc(O)c2cc3c(nc2n1)CCC[C@@H]3c1ncccc1O 587557548 KERSABMUBAAZML-QMMMGPOBSA-N 310.313 2.005 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cnc4n1C=CCC4=O)[C@@H](C2)C3=O 587436740 SJILLBHUSWOQRH-GTNSWQLSSA-N 322.320 2.438 0 1 DEAF O=C1C[C@@H](CN2CCOCC2)Oc2c1ccc1c2CCCC1 587519309 YQVNSKITGZILDV-AWEZNQCLSA-N 301.386 2.231 0 1 DEAF CC(C)(SCc1nc2cc3nc(O)[nH]c3cc2[nH]1)C(=O)O 586959822 QLWSDYATMLNOFE-UHFFFAOYSA-N 306.347 2.241 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)O)(c1ccc(O)cc1)O2 587403375 HNQWYLOFSWTING-KRWDZBQOSA-N 313.309 2.228 0 1 DEAF CC(=O)[C@H](O)[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2C1=O 957820226 LUDYORCWMGSXBC-ZACQAIPSSA-N 324.332 2.138 0 1 DEAF COc1ccccc1NC(=O)COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 5444724 ISEQPMHYYFVBRH-FRRDWIJNSA-N 301.342 2.389 0 1 DEAF C[C@@H]1CCC[C@@H](C)N1C(=O)CNCc1ccc2c(c1)OCO2 12481726 YKFZDPMNAJGHBA-CHWSQXEVSA-N 304.390 2.294 0 3 DEAF CC[C@]1(CCC(=O)NC2Cc3ccccc3C2)CCC(=O)N1 14988902 FIVYGGQWZHVUJZ-SFHVURJKSA-N 300.402 2.109 0 1 DEAF Cc1cccc(OCCNC[C@H](O)COc2ccccc2)c1 169330687 DBFLCFRZSIOOMQ-INIZCTEOSA-N 301.386 2.403 0 1 DEAF CN1[C@H]2CC[C@@H](OC(=O)[C@](O)(c3ccccc3)C3CC3)[C@H]1CC2 169336869 BPXUAGBSHBGEGS-MTNOOBJLSA-N 315.413 2.453 0 1 DEAF CC(=O)OCCC(=O)[C@]1(C)[C@@H]2CC[C@](C)(O)C[C@@H]2C=C[C@]1(C)O 2356334202 BGIMHGNGLYDQMW-YFUQURRKSA-N 324.417 2.003 0 1 DEAF Nc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 6583931 CIBUJFBWRFSXTF-UHFFFAOYSA-N 321.384 2.108 0 1 DEAF COc1ccc(CC(=O)N[C@@H](C)c2onc(C)c2C(=O)O)cc1 2356302525 XQZBDZZFLVGVMX-JTQLQIEISA-N 318.329 2.110 0 1 DEAF CCCN(CCCNC(C)=O)[C@H]1CCc2c(O)cccc2C1 28002229 CGESPGCUFOAUEG-INIZCTEOSA-N 304.434 2.488 0 1 DEAF CN(c1ccc(N)cc1OCc1ccccc1)S(C)(=O)=O 29136250 IRJZPGWYUARYCO-UHFFFAOYSA-N 306.387 2.244 0 1 DEAF O=C(NC[C@H]1CCCCN1)c1ccc(O)c2nc(C3CC3)[nH]c12 118658361 JQLOJXHUSKTZSN-LLVKDONJSA-N 314.389 2.018 0 1 DEAF c1cncc(OC[C@H]2CNCCN2c2nc3ccccc3o2)c1 114573945 OIZPYIZBDYGMNM-CYBMUJFWSA-N 310.357 2.080 0 1 DEAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2C(=O)C[C@@]2(C)CC(=O)C[C@@H]12 2356594599 WNLTXJGYAZRERY-BKEQCTSUSA-N 320.429 2.109 0 1 DEAF C[C@@H]1CCCN(c2nc(N3CCOCC3)c3cccnc3n2)C1 49785309 DWBHJEBUQBIWCO-CYBMUJFWSA-N 313.405 2.098 0 1 DEAF O=C(Cc1c(F)cc(F)cc1F)N[C@H]1COc2ncccc21 146515400 NUERIMOKULECME-ZDUSSCGKSA-N 308.259 2.291 0 1 DEAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ncc[nH]c-4n3)cc2N1 587124601 NCWSRUJJLFJHOE-XPUUQOCRSA-N 323.282 2.476 0 1 DEAF O=C1O/C(=C\c2ccc3c(O)nc(O)nc3n2)Nc2ccccc21 587555091 NEICZAHIQFWCMH-GHXNOFRVSA-N 322.280 2.017 0 1 DEAF CC[C@]1([C@H](F)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421329 JUMZHNFPWBXXAT-HQQWDMGQSA-N 308.305 2.103 0 1 DEAF CC(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21 13455247 MRSNQAYYAZMIFI-VHSXEESVSA-N 303.145 2.439 0 1 DEAF C[C@H](O)c1ccc(N2C[C@@]3(CN4CCC3CC4)OC2=O)s1 13642541 VKKANGRULNBPGB-ZUZCIYMTSA-N 308.403 2.222 0 1 DEAF CCSCn1c(Cc2ccccc2)c(CC)c(=O)[nH]c1=O 6425260 RXJVHLOCMLGTFE-UHFFFAOYSA-N 304.415 2.400 0 1 DEAF CNCC[C@H](c1ccc2cc(OC)ccc2c1)n1nnc(C)n1 58590616 QANXQNKYGWZPJQ-QGZVFWFLSA-N 311.389 2.342 0 1 DEAF CC[C@@H](C)[C@H](N)C(=O)N1CCCN1C(=O)OCc1ccccc1 28134731 WVGMVNNUIOKATB-HIFRSBDPSA-N 319.405 2.146 0 1 DEAF COC(=O)CCCCC[C@@H]1NC(=S)N[C@@H]1CCSC 34500340 YFIKKJICOIKHTA-WDEREUQCSA-N 304.481 2.078 0 1 DEAF Nc1ncn(Cc2ccccc2Br)c2ncnc1-2 33814905 GBXMEJOOCGXGKX-UHFFFAOYSA-N 304.151 2.171 0 1 DEAF CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(N)cc2)NC(=O)N1 40566949 XBGZMWSCMHNIBL-OAHLLOKOSA-N 315.373 2.383 0 1 DEAF COc1cc(/C=C/c2ccc3c(O)nc(O)nc3n2)ccc1O 587560029 UIFJYMPIRFWYLL-DUXPYHPUSA-N 311.297 2.321 0 1 DEAF COC(=O)C(F)(F)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C 587650249 ZYKRSJFRGBGPET-UHFFFAOYSA-N 317.313 2.145 0 1 DEAF Nc1cc(-c2nc3ccc(Cl)nc3[nH]2)ccc1CC(=O)O 587250427 UGFKYILNGPYIMT-UHFFFAOYSA-N 302.721 2.488 0 1 DEAF COc1cc2c3c(c1)O[C@@H](c1cc4c(cn1)OCO4)[C@@H](C2)C3=O 587437120 WYKNQCALJNBLCC-DYZYQPBXSA-N 311.293 2.308 0 1 DEAF COC(=O)[C@@H]1C=CCON2CCc3c(n(C)c4ccccc34)[C@@H]12 5580087 WEMIBVKMTXTFDF-RHSMWYFYSA-N 312.369 2.368 0 1 DEAF CN1CCN(C(=O)c2cc3cccc(Br)c3[nH]2)CC1 13526663 JHFKQCKHXVCFDJ-UHFFFAOYSA-N 322.206 2.318 0 1 DEAF NCc1cc(=O)c2cc(-c3cn(-c4ccccc4)nn3)ccc2o1 1857548318 VMPCXFFRGWEZSX-UHFFFAOYSA-N 318.336 2.499 0 1 DEAF O=C(O)C[C@]1(CC(=O)c2cc(O)ccc2O)C=C(CO)CCC1 1857555999 GDMKSYLWWXXFDP-KRWDZBQOSA-N 320.341 2.234 0 1 DEAF O=C1COc2ccccc2N1Cc1cn(-c2ccccc2)nn1 1857643953 WHTMVLYFRBNLLN-UHFFFAOYSA-N 306.325 2.193 0 1 DEAF Cc1ccc(Cn2cnc3c(N(C)C)nc(N(C)C)nc32)cc1 3647022 OUVXUEATUPRJBL-UHFFFAOYSA-N 310.405 2.315 0 1 DEAF C[C@H]1CC=C(Nc2cccc(F)c2)c2ncc(C(=O)O)c(=O)n21 101186360 VJCHDXIQJGBWSI-VIFPVBQESA-N 315.304 2.498 0 1 DEAF CCc1cc(O)n2nc(NCc3cc(F)cc(F)c3)nc2n1 21523608 SABSAVMEMCBTSY-UHFFFAOYSA-N 305.288 2.283 0 1 DEAF COc1cc2nc(-c3ccc([S@@](C)=O)cc3OC)[nH]c2cn1 26293550 HKCJXIXIEDUFKZ-QFIPXVFZSA-N 317.370 2.380 0 1 DEAF CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)CC1 61926836 KRFMGUJMDMBRGQ-CYBMUJFWSA-N 317.385 2.427 0 3 DEAF Cc1cc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)[nH]n1 145184816 ADGYBXSZVFJGDQ-UHFFFAOYSA-N 313.365 2.261 0 1 DEAF CCOC(=O)N1CC[C@H](OC)c2ccccc2N(C)C(=O)C1 299851658 IAWJRHHLELNKCO-AWEZNQCLSA-N 306.362 2.199 0 1 DEAF Nc1nc(-c2cccc(-c3nc4c(O)ncnc4[nH]3)c2)cs1 587022005 SNBLTSRSHMQCDE-UHFFFAOYSA-N 310.342 2.431 0 1 DEAF CC[C@@]1([C@@H](F)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421316 JUMZHNFPWBXXAT-FUEDEBDSSA-N 308.305 2.103 0 1 DEAF CCOC(=O)[C@@H](c1ccc2c(O)nc(O)nc2n1)C1CCCC1 587559472 INGPOKGEQMOGLN-GFCCVEGCSA-N 317.345 2.273 0 1 DEAF COC(=O)Cc1ccccc1-c1nc2ccc(CCO)cc2[nH]1 587783032 DHHQZFOCYYFVJN-UHFFFAOYSA-N 310.353 2.480 0 1 DEAF CCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(CC)c1 169317287 SMPUTFPRIJXBAZ-HNNXBMFYSA-N 323.437 2.128 0 1 DEAF Nc1nc(N)c2cc(CNc3ccc(Cl)cc3)cnc2n1 3815020 LBAODZYBBOYEOK-UHFFFAOYSA-N 300.753 2.455 0 1 DEAF COc1ccc2nc(C[C@H]3CN(C)CC[C@@H]3CC(=O)O)[nH]c2c1 2356666536 BIVQVVZGBAHTBR-NEPJUHHUSA-N 317.389 2.157 0 1 DEAF C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)COc1ccc(O)cc1 34801558 PVUVQUOENNZKFE-GUYCJALGSA-N 317.385 2.058 0 1 DEAF C[C@@H]1C[C@H]([C@@H]2CC[C@@H]3N2CCCC[C@@]32C[C@@H](C)C(=O)O2)OC1=O 14715353 FOGTVYCUHQOMDW-WDMREZPVSA-N 321.417 2.277 0 1 DEAF biogenic CCCN1C(=O)N(CCC)[C@]2(OC(=O)c3ccccc32)C1=O 40568294 GYZCROSSOGWDJC-MRXNPFEDSA-N 302.330 2.094 0 1 DEAF NC1=N[C@@H](CCc2ccc(Nc3ncc(F)cn3)cc2)CO1 139712540 FYFHTDKWPMMHLF-ZDUSSCGKSA-N 301.325 2.005 0 1 DEAF CCCCC/C=C\[C@H](O)[C@H](O)[C@H](O)CCCCCC(=O)O 238737446 GTJOQTFPQLBALB-HIAHZXRNSA-N 302.411 2.241 0 1 DEAF O=C(CCc1ccccc1)N[C@H]1CC[C@](O)(c2cn[nH]c2)CC1 253658908 BIJCCJXRZKYLEX-MAEOIBBWSA-N 313.401 2.289 0 1 DEAF CC[C@@H]1OCCC[C@H]1c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586914670 XMJSAARQRJXACX-MFKMUULPSA-N 310.375 2.482 0 1 DEAF COc1ccc2c(c1)CCC=C2Cc1nc2c(O)nc(O)nc2[nH]1 587935290 RXCWFPKPBBLNDZ-UHFFFAOYSA-N 324.340 2.345 0 1 DEAF Sc1nnc(SCc2nc3cnc(Cl)[nH]c-3n2)s1 587026469 XYSMETWYULFSDX-UHFFFAOYSA-N 316.824 2.390 0 1 DEAF CN(C)C(=O)Cc1nc2cc(Br)c(F)cc2[nH]1 587196950 DJCNQPBEFKLLCN-UHFFFAOYSA-N 300.131 2.095 0 1 DEAF CCOCCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1 13677035 ICGVDPFEKFHPNV-UHFFFAOYSA-N 319.357 2.045 0 1 DEAF in-vivo O=C(N1CCOCC1)N1CCC(c2noc3ccccc23)CC1 206029578 WRHDBNITWZKULB-UHFFFAOYSA-N 315.373 2.459 0 3 DEAF C[C@@H]1C[C@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@H]23)OC1=O 1857648912 ZZJDHIZRVHSRHS-YCKYIECPSA-N 300.310 2.266 0 1 DEAF C[C@@H]1C[C@@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@@H]23)OC1=O 1857652590 ZZJDHIZRVHSRHS-CTUAFBFTSA-N 300.310 2.266 0 1 DEAF CC1CCN(C(=O)Cn2[nH]cc3c4ccccc4nc-3c2=O)CC1 103711259 KUHDQIIFUUCRIY-UHFFFAOYSA-N 324.384 2.088 0 3 DEAF CCN1C(SCC(=O)OC)=NN/C1=C1\C=Nc2ccccc21 103917749 TVLAJVCUYDPCLT-KAMYIIQDSA-N 316.386 2.173 0 3 DEAF C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4ccccc4c3)C[C@@H]12 26725685 HBCGUNKESUEQFW-CIISACIHSA-N 323.348 2.247 0 1 DEAF O=C1OC[C@H]([C@H](O)c2cccc(O)c2)[C@H]1Cc1cccc(O)c1 34634082 BCHSVZWEGPUPII-IXDOHACOSA-N 314.337 2.163 0 1 DEAF biogenic,in-vitro Cc1nc([C@H]2C[C@H]3CCN(Cc4scnc4C)C[C@@H]3O2)no1 299841975 GVZFWEKYJVRGIX-UPJWGTAASA-N 320.418 2.495 0 1 DEAF COc1ccc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)cc2c1 653713031 NFQHLBXPDUBZHE-UHFFFAOYSA-N 302.355 2.491 0 1 DEAF Oc1nncc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12 587041960 QQXWIFYBDCGMAC-NWDGAFQWSA-N 313.386 2.005 0 1 DEAF Cc1c(Br)cnc2[nH]c([C@H](O)C(C)(C)CO)nc12 586903877 QUEINEGQYNLAEC-VIFPVBQESA-N 314.183 2.081 0 1 DEAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(C)nccc2[nH]1 586951418 MQARSALBJFHVCE-UHFFFAOYSA-N 323.403 2.070 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(C(=O)C3CC3)CC1)O2 587395933 PJNLUCXHPHONSX-UHFFFAOYSA-N 314.385 2.314 0 1 DEAF O=C(O)C(=O)CC(=O)c1cccc(NC(=O)c2ccccc2)c1 13531967 SZGGDEQGRQUBNR-UHFFFAOYSA-N 311.293 2.165 0 1 DEAF CCCN1CC(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 16040709 MUQGCYYORAJABU-GOSISDBHSA-N 311.385 2.020 0 1 DEAF biogenic Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3ncccn3)C2)cc1 169310207 PAILKZHTLKRXQL-QGZVFWFLSA-N 324.428 2.360 0 1 DEAF CCCCCCN(C)CCCNC(=O)c1cc(C(=O)O)ccn1 1857561716 PEJHNLMSJYGCCR-UHFFFAOYSA-N 321.421 2.412 0 1 DEAF NCc1cc(=O)c2cc(-c3cn(-c4ccccc4)nn3)ccc2[nH]1 1857614984 DEVXQKXROYLUKD-UHFFFAOYSA-N 317.352 2.235 0 1 DEAF CC[C@@H](C)[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100387203 OVVMQLWSQLXCID-BMIGLBTASA-N 317.389 2.485 0 1 DEAF endogenous,in-vitro COC(=O)[C@H](NC(=O)Nc1ccc2oc(=O)ccc2c1)C(C)C 8236094 FIOCOBVNSCGWBF-CQSZACIVSA-N 318.329 2.112 0 1 DEAF biogenic CN1CCN(c2nc(N)nc3c2sc2ccc(F)cc23)CC1 73168482 YNLUJFKLIGHDDX-UHFFFAOYSA-N 317.393 2.318 0 1 DEAF COc1ccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)cc1 43069289 CDDXHEXCVIPIRC-UHFFFAOYSA-N 324.340 2.257 0 1 DEAF CC(C)n1c(=O)c(NCCC(C)(C)C)c2n(c1=O)C[C@@H](C)N2 82207170 PPYXXSVPKHWQDX-LLVKDONJSA-N 308.426 2.253 0 1 DEAF COc1ccc([C@H]2c3ccccc3O[C@H]3N=CNC(=O)[C@@H]23)cc1 195391899 RJHVLDPMTXYZLZ-LZLYRXPVSA-N 308.337 2.320 0 1 DEAF CN(c1ccc(F)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149040496 WRKNUXRARNRWJC-GFCCVEGCSA-N 312.352 2.207 0 1 DEAF Cn1cc2c(nc(N3CCCCC3)n3nc(-c4ccco4)nc23)n1 95579122 GQEOLUMOWCIBAE-UHFFFAOYSA-N 323.360 2.261 0 1 DEAF CC[C@H]1CC(=O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@H]13 253634953 QSKKOOHSRYUZQA-LSVFQASISA-N 313.397 2.266 0 1 DEAF CC(=O)SC[C@H](C)C(=O)N1C[C@@H]2CCCC[C@H]2[C@H]1C(=O)O 261094903 FDPJYNQIWCWYSE-SYEHKZFSSA-N 313.419 2.004 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H]2[C@H]3C(=O)[C@@H]4[C@H]5[C@H]3C[C@H]2[C@H]5[C@H]41 587407918 LXFNVVBZTPGUNE-JPYOMJJCSA-N 321.376 2.238 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cncc4c1NCCO4)[C@@H](C2)C3=O 587442884 ZMXUTQQKBLWCAG-VOJFVSQTSA-N 324.336 2.383 0 1 DEAF CC(=O)Oc1ccc(-c2nc3nc(O)nc(O)c3cc2C)cc1 587561149 LWCWNJXAWNYNHQ-UHFFFAOYSA-N 311.297 2.337 0 1 DEAF CC(=O)OCC1=CC=C[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 13320931 FFTQSQSHAAHCFV-UAGQMJEPSA-N 304.342 2.024 0 1 DEAF biogenic O=C(Nc1ccc(F)cn1)c1cc(Oc2cncnc2)ccn1 167572364 VJCZZCNDIYFAPL-UHFFFAOYSA-N 311.276 2.450 0 1 DEAF Nc1nccc(-c2cc3c(n2C2CCCCC2)CCNC3=O)n1 28970516 BCUXQTFYEXTTMT-UHFFFAOYSA-N 311.389 2.318 0 1 DEAF COc1ccc2cc([C@@H](C)C(=O)C[C@H](O)C(=O)O)ccc2c1 28248835 BYSQITUZYJOIBR-HWPZZCPQSA-N 302.326 2.357 0 1 DEAF CC[C@@H](C)[C@@H](C(=O)OCc1ccccc1)N1C[C@@H]1C(=O)OC 28564282 KISPSGAZUSAHKJ-ZMSWOTSGSA-N 305.374 2.002 0 1 DEAF COc1cn2c(cc1=O)C(=O)c1ccnc(Cc3ccccc3)c1-2 14682577 SKYCQYHSCUMMRT-UHFFFAOYSA-N 318.332 2.376 0 1 DEAF biogenic COc1cc([C@@H]2O[C@H]2COC(C)=O)ccc1OC(=O)C(C)C 15156614 IEDUZUDRIOHXNE-GJZGRUSLSA-N 308.330 2.260 0 1 DEAF biogenic Nc1nc(N2CC[C@@H](N)C2)c2oc3ccc(Cl)cc3c2n1 73158900 BIWBFVHEFLGFNR-MRVPVSSYSA-N 303.753 2.149 0 1 DEAF Cc1ccc(-c2nc(C(=O)OCCOCCN(C)C)co2)cc1 82075004 TZEWCKMQGCHQID-UHFFFAOYSA-N 318.373 2.385 0 1 DEAF CCCn1c(=O)c(NCC(CC)CC)c2n(c1=O)C[C@@H](CC)N2 82207803 QGKOFCCATBURRJ-CYBMUJFWSA-N 322.453 2.472 0 1 DEAF CN(C(=O)c1ccon1)[C@@H]1CCC[C@@H](Oc2ccccc2)[C@@H]1O 299850706 IIRVWXRJAKIHTG-BZUAXINKSA-N 316.357 2.108 0 1 DEAF O=C(NCc1nc2cncnc2[nH]1)c1cccc(C(F)(F)F)c1 587112979 XASFGHOPLPDPET-UHFFFAOYSA-N 321.262 2.302 0 1 DEAF CS(=O)(=O)/C=C/c1nc2cccc(Br)c2[nH]1 586922790 CESRZFOQBVVHKP-AATRIKPKSA-N 301.165 2.341 0 1 DEAF O=S(=O)(CCc1ccccc1)c1nnnn1C1CCCCC1 13815200 UFCOXHXHWCXUEH-UHFFFAOYSA-N 320.418 2.195 0 1 DEAF CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCC(=O)O 169317464 ZBNWVAAHZWPQIU-TWNBRGNASA-N 314.422 2.097 0 1 DEAF COc1ccc(O)cc1NC(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 100807267 PCDXJHWWEUVUFX-RYUDHWBXSA-N 305.378 2.148 0 1 DEAF CSc1ccccc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 28863992 LRXFHCVDACKJOM-XKAARJIMSA-N 307.371 2.225 0 1 DEAF Oc1ccc(-c2nn(-c3ccccc3)cc2-c2nn[nH]n2)cc1 103195365 RXIJWDGHUJINFE-UHFFFAOYSA-N 304.313 2.425 0 1 DEAF O=C(/C=C/c1ccc(Oc2ccccc2)cc1)OC[C@@H](O)CO 27654768 CMKTTZAGPJVSLF-SHQCLWGWSA-N 314.337 2.389 0 1 DEAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)NC2CC2)cc1 2356512922 KVJWUPHPXZKNMJ-SECBINFHSA-N 302.330 2.296 0 1 DEAF C[C@H](O)C[C@@H]1CC[C@]23C(=O)C[C@@H]4C[C@H](C)C[C@@H](O)[C@@]42CCCN13 2356673058 ADOVHGGEHQBHMV-YEMXRUOISA-N 321.461 2.121 0 1 DEAF O=C1N[C@@H]2CCN[C@@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 4278020 GOADJUHEVIODFU-CVEARBPZSA-N 323.352 2.266 0 1 DEAF biogenic Brc1cnc2nc(N3CCN4CCC3CC4)oc2c1 45392879 MJSSERWIBBMXQD-UHFFFAOYSA-N 323.194 2.270 0 1 DEAF COc1ccc([C@H]2CC(=O)C[C@@H](CCn3ccnn3)O2)cc1 95603345 MVBUNQFCGMHQOD-HZPDHXFCSA-N 301.346 2.166 0 3 DEAF CCN(CC)C(=S)Nn1c(SC)nc2ccccc2c1=O 95669685 LZUYNVPCVYECSH-UHFFFAOYSA-N 322.459 2.289 0 1 DEAF COc1cc2c(cc1OC)[C@H]1[C@@H](CC=C3CCN(C)[C@@H]31)O[C@H]2O 238773375 VHYYSQODIQWPDO-XFKAJCMBSA-N 317.385 2.211 0 1 DEAF CC(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)c3ccc(C)cc3)C[C@H]1N2C 253638673 NTZOZKDURVROTI-YYIAUSFCSA-N 317.385 2.319 0 1 DEAF Nc1cc(-c2nc3cncc(Cl)c3[nH]2)ccc1CC(=O)O 587249323 HKNODWLYZDQBFO-UHFFFAOYSA-N 302.721 2.488 0 1 DEAF O=C1C[C@@]2(CCN3CCO[C@H]2C3)Oc2c1ccc1c2CCCC1 587527927 VLOSHBKRIALFND-PKOBYXMFSA-N 313.397 2.374 0 1 DEAF CC(C)[C@@](C)(O)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 586889968 OJTSUOQLMFQVBQ-QGZVFWFLSA-N 302.422 2.178 0 1 DEAF CSc1nc(-c2ccc(C)cc2)nn1C(=O)N1CCOCC1 13533114 QGITUXRHOBMGQP-UHFFFAOYSA-N 318.402 2.276 0 1 DEAF O=S(=O)(Cc1ccccc1)c1nnnn1C1CCCCC1 13815193 BPLOSDOZSCUZET-UHFFFAOYSA-N 306.391 2.152 0 1 DEAF COCCCNC(=O)[C@@]1(C)CON=C1c1ccc(Cl)cc1 2462460 RQUFAUDOTOZMRN-HNNXBMFYSA-N 310.781 2.233 0 1 DEAF COc1ccc(CN(C)C[C@@H](O)c2ccc(O)cc2)cc1O 2356702867 XZFHDRJBRRZRFZ-MRXNPFEDSA-N 303.358 2.272 0 1 DEAF C/C(=C/Cc1c(O)c(C)c2c(c1O)C(=O)OC2)CCC(=O)O 38150745 MHSRNZSBNXFMLF-BAQGIRSFSA-N 306.314 2.430 0 1 DEAF world COC(=O)[C@@H]1C[C@@]2(COCc3ccccc3)CC[C@@H]1N2N=O 71277209 ICDVUEMXQAQUNX-IJEWVQPXSA-N 304.346 2.281 0 1 DEAF c1ccc(C2(c3ccccc3)COC[C@@H](C3=NCCN3)O2)cc1 73313936 VMIZIRROPNWIIU-KRWDZBQOSA-N 308.381 2.347 0 1 DEAF COc1ccc([C@@H]2Oc3cc(O)c(C)c(O)c3C(=O)[C@H]2O)cc1 14761140 MWJATNQBNFAVIZ-SJORKVTESA-N 316.309 2.092 0 1 DEAF biogenic Cc1cc(=O)oc2ccc(OC[C@@H](O)CN3CCCCC3)cc12 40918271 AEMRYWAFELZCQN-AWEZNQCLSA-N 317.385 2.327 0 1 DEAF CCCCCS(=O)(=O)Nc1cccc(CP(=O)(O)O)c1 40949398 YNJHMALBXAGSEX-UHFFFAOYSA-N 321.335 2.296 0 1 DEAF CC(=O)O[C@@H]1[C@@H](O)[C@@H]2C[C@H](C)C[C@@]34[C@@H]1CCCN3CCC[C@H]24 238731921 ZSZTZZJEQFTDFX-JTPTXPPVSA-N 307.434 2.200 0 1 DEAF Fc1cnc(N2C[C@@H]3CN(Cc4cccc(F)c4)C[C@H]3C2)nc1 299842401 PHRVARBDUNENEB-KBPBESRZSA-N 316.355 2.323 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1cnccn1)O2 587387938 VAGYRRCOHFGPKG-WEBJUUICSA-N 324.384 2.303 0 1 DEAF O=C(O)CSc1ncccc1-c1nc2cnc(Cl)[nH]c-2n1 586967434 XFIQGXRKZWICTI-UHFFFAOYSA-N 321.749 2.197 0 1 DEAF NC(=O)c1cccc2nc(CSc3nnc(S)s3)[nH]c12 587024856 FJTYKCOUXFPDOX-UHFFFAOYSA-N 323.428 2.094 0 1 DEAF CCCCNC[C@@H](O)COc1cc(C(=O)O)ccc1Cl 5821332 IZPPAHZRVDTEHO-LLVKDONJSA-N 301.770 2.168 0 1 DEAF world CN1C(=N)NC(=O)/C1=C\c1c[nH]c2cc(Br)ccc12 13371047 DLMWCHNLJCOUQC-NYYWCZLTSA-N 319.162 2.268 0 1 DEAF CC(C)=CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1 13672035 PTQDCTWMECJFBE-UHFFFAOYSA-N 309.333 2.282 0 1 DEAF C/C=C(\C)[C@H](O)[C@@H](C)/C=C\[C@@H](O)[C@@H](C)c1cc(O)cc(=O)o1 14413380 FDSYJSBLPXPUKP-YNFSXKNVSA-N 308.374 2.329 0 1 DEAF endogenous,in-man C=CNc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)o1 169326743 MKMRBODETYVWOY-UHFFFAOYSA-N 312.262 2.492 0 1 DEAF COc1ccc2c3c1O[C@@H]1[C@H](OC)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169693051 HGPQAWTZLJXCTC-IXNSMNPASA-N 313.397 2.155 0 1 DEAF CN(C)Cc1ccc([C@]2(O)c3ccccc3C3=NCCN32)cc1 13491056 DGZRWRJCFZDZKJ-IBGZPJMESA-N 307.397 2.017 0 1 DEAF CC(C)c1cc(C=O)c2c(c1O)O[C@H](O)[C@@H]1C[C@H](O)CC[C@]21C 2356368744 NQMPCAOCQZDOHD-FXSPWANNSA-N 320.385 2.458 0 1 DEAF c1ccc(CN[C@@H]2[C@@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]3[C@H]5[C@H]([C@@H]23)C42OCCO2)cc1 101263666 QTKJASAPCAYRLB-YFSMOWGYSA-N 309.409 2.276 0 1 DEAF COC(=O)Nc1cc(N)c2nc(-c3ccccc3)c(=O)[nH]c2c1 26820058 LAGLBTYJFXPVAY-UHFFFAOYSA-N 310.313 2.351 0 1 DEAF O=C(O)c1cnn(-c2nc3cc(Br)ccc3[nH]2)c1 66128412 YWPJDMRWXCDCMU-UHFFFAOYSA-N 307.107 2.209 0 1 DEAF C[C@@H](NCc1ccc(OCc2ccc(F)cc2)cc1)C(N)=O 27652974 KAWCXZXQTSSDOQ-GFCCVEGCSA-N 302.349 2.368 0 1 DEAF CN(C)S(=O)(=O)CCc1nc2ccc(C(F)(F)F)cc2[nH]1 586932275 ZCJBBRKFRPWYPP-UHFFFAOYSA-N 321.324 2.016 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C1CC1)(C(F)(F)C(=O)O)O2 587382883 UDKWWOSAYNQWLI-CQSZACIVSA-N 311.284 2.411 0 1 DEAF N=c1[nH]c2nc(CCC(=O)c3ccc(F)cc3)nc-2c(Cl)[nH]1 587162882 MNEFSCGVWGTNGY-UHFFFAOYSA-N 319.727 2.325 0 1 DEAF COC(=O)C12CC([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)(C1)C2 587442150 IMKRVEUKQXTRNX-UABBMQDGSA-N 314.337 2.155 0 1 DEAF COC(=O)C[C@H](C)Cc1nc2ccc(Br)nc2[nH]1 587783593 VSHVSDPJEGGNOF-SSDOTTSWSA-N 312.167 2.462 0 1 DEAF CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)O 15148215 AVUZOEYGJPUQDM-VMPITWQZSA-N 312.343 2.475 0 1 DEAF biogenic,in-vitro O=C1NC(=O)[C@H](Cc2coc3ccc(Cl)cc3c2=O)S1 169327869 HFARBHYZTFLIOC-JTQLQIEISA-N 309.730 2.341 0 1 DEAF CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CC(=O)O 169622077 FZIZOWJGWYHKEL-BVWFDSDTSA-N 324.417 2.471 0 1 DEAF O=C(O)C(=O)CC(=O)c1cccn1Cc1c(F)cccc1F 28528946 LPYWQQDGVIKNFH-UHFFFAOYSA-N 307.252 2.041 0 1 DEAF COc1ccc(OCCCNc2nc(N)nc(O)c2N=O)cc1 27734045 AUZQQZSJWLADNX-UHFFFAOYSA-N 319.321 2.052 0 1 DEAF CN(C)CCC(=O)N1c2ccccc2C(=O)Nc2cccnc21 36288987 HBVHEWPBULNBTQ-UHFFFAOYSA-N 310.357 2.264 0 1 DEAF COc1ccccc1-c1ccccc1C[S@](=O)CC(N)=O 73296011 FWAQFGWLUBKPMY-OAQYLSRUSA-N 303.383 2.096 0 1 DEAF CCC[C@@H]1CN(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)NC 72141114 FDRWMOWYIORNAB-IUODEOHRSA-N 304.390 2.210 0 1 DEAF CC(C)c1nc2nc(N3CCCC[C@H]3CCO)ccc2[nH]c1=O 82232189 PDXKKNCZTMQCSD-LBPRGKRZSA-N 316.405 2.183 0 1 DEAF CO[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@@H](O)[C@@H](C)[C@]21C 86010705 JCGMJARSAZGXHM-JNKNRTRNSA-N 310.390 2.034 0 1 DEAF endogenous,in-man CC[C@@H](C)[C@@H](C(=O)OCc1ccccc1)N1C[C@H]1C(=O)OC 253638319 KISPSGAZUSAHKJ-RBFBXUKGSA-N 305.374 2.002 0 1 DEAF Cc1ccc(NC(=O)Cc2ccc3c(O)nc(O)nc3n2)cc1C 587555728 RHTPNUWJJPBKQM-UHFFFAOYSA-N 324.340 2.234 0 1 DEAF CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Br)c(F)cc2[nH]1 587234420 FXMZKDCAOLNLHP-PHDIDXHHSA-N 312.142 2.314 0 1 DEAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(O)nncc3[nH]2)cc1 587786512 RAOFJWHCXOQRIF-GHMZBOCLSA-N 310.313 2.002 0 1 DEAF CO[C@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@@H]2CC[C@@H](O)[C@@H](C)[C@]21C 100829344 JCGMJARSAZGXHM-NWEMFMFYSA-N 310.390 2.034 0 1 DEAF endogenous,in-man CN(CC1CC1)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 28128999 WSFNUKDQIUUWIG-UHFFFAOYSA-N 319.792 2.420 0 1 DEAF O=C(N[C@H]1C[C@H]1c1ccccc1)N1CCC(n2cncn2)CC1 43120272 AGJNHDXJGSWJRI-HOTGVXAUSA-N 311.389 2.181 0 1 DEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H](CO)C3)co2)cc1 82069349 ZTBVGRFNFUGSMK-CYBMUJFWSA-N 300.358 2.495 0 1 DEAF CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCNC4=O 40943259 TUSYNOYQWBWIFT-IAGOWNOFSA-N 300.402 2.071 0 1 DEAF Cc1cccc2c(CON3C(N)=NC(N)=NC3(C)C)cccc12 45190101 UISGNKLXFVPEIS-UHFFFAOYSA-N 311.389 2.261 0 1 DEAF CC(=O)O[C@@]1(C)C[C@H]2OC(=O)C(C)=C2CC/C(C)=C\C[C@@H]1O 238778297 OVGYDOMDHGXNRX-DFWYTYFRSA-N 308.374 2.431 0 1 DEAF O=C(Nc1cccc(-c2nn[nH]n2)c1)[C@H]1CNc2ccccc21 390985885 XWCPPPKIYUZHHE-ZDUSSCGKSA-N 306.329 2.015 0 1 DEAF Oc1ccc2scc(-c3nc4c(O)nc(O)nc4[nH]3)c2c1 587031987 OJLVAHYZMXUPQG-UHFFFAOYSA-N 300.299 2.351 0 1 DEAF O=[S@](Cc1nc2cc3c(cc2[nH]1)OCCCO3)CC1CC1 586959740 PTMMJSZUNFEFCL-NRFANRHFSA-N 306.387 2.383 0 1 DEAF Nc1sc2c(c1-c1ccc3c(O)nc(O)nc3n1)CCC2 587564971 ZTNRACSYIFNQQC-UHFFFAOYSA-N 300.343 2.235 0 1 DEAF Cc1c(O)ccc2c1[C@H](c1ccsc1C=O)N[C@H](C(=O)O)C2 963475001 YLXMGQUKSUTXIL-NHYWBVRUSA-N 317.366 2.263 0 1 DEAF Cc1cc2c(c3c1[C@H](CO[N+](=O)[O-])OC3=O)CC(C)(C)[C@H]2O 13328470 HVJDEJYLRLTEDM-GWCFXTLKSA-N 307.302 2.031 0 1 DEAF biogenic CC1(C)CCc2ccc(C(=O)NC[C@](C)(O)C3CC3)nc2C1 207733499 KEVPCPNMPSKIGR-SFHVURJKSA-N 302.418 2.487 0 1 DEAF COc1ccc2c(-c3ccnc(Nc4cccnc4)n3)cnn2n1 1857571807 KJGIXQIDZHDRLU-UHFFFAOYSA-N 319.328 2.334 0 1 DEAF Cc1[nH]c2cc([C@H]3CCCCN3C(=O)C3CC3)nn2c(=O)c1C 1857598936 LQPGUHXRVBBOPR-CQSZACIVSA-N 314.389 2.103 0 1 DEAF O=C(Nc1cncnc1)N1CCN(c2cccc3[nH]ccc23)CC1 1857769276 NIWPEAPECNFSCG-UHFFFAOYSA-N 322.372 2.312 0 1 DEAF COc1cc(O)c(OC)c2c1C(=O)[C@H](O)[C@H](c1ccccc1)O2 730629 HYJUDFUDRHMLNZ-GJZGRUSLSA-N 316.309 2.087 0 1 DEAF biogenic CCn1c(=O)c2nc(SC)sc2n(-c2ccccc2)c1=O 1644417 MGLIXODYKDEGEB-UHFFFAOYSA-N 319.411 2.351 0 1 DEAF CCN[C@@H]1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1 64559545 QHTCNYVLFOMDAG-XGYYKPKNSA-N 307.507 2.261 0 1 DEAF C/C=C/c1ccc([C@@H]2[C@H]3CN(Cc4cncnc4)C[C@@H]2N3)cc1 100108150 JOOOZUXZKCJKSO-AJOPLGAHSA-N 306.413 2.450 0 1 DEAF CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3CCC(=O)[C@]31C)OC(=O)[C@H]2C 144429848 SLDGZDXXRTZQAQ-BCTJFDFGSA-N 308.374 2.121 0 1 DEAF CNc1nc(Nc2ccc(C(N)=O)cc2OC)ncc1Cl 169705028 WZCYRDNTXJOKMM-UHFFFAOYSA-N 307.741 2.023 0 1 DEAF COC(=O)c1ccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2n1 587088780 RKCORKQABHWELZ-MRVPVSSYSA-N 322.315 2.494 0 1 DEAF C[C@@]1(c2nc3c(N)ccnc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173667 GGROGFNAQUKAMH-INIZCTEOSA-N 312.304 2.308 0 1 DEAF CNC(=O)[C@H]1C[C@H]1c1nc2cc(C)c(Br)cc2[nH]1 587235104 LBOMDNSCINMCAT-SFYZADRCSA-N 308.179 2.483 0 1 DEAF COC(=O)Nc1ccc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)cn1 587245030 MOPYESUTDSVFIO-UHFFFAOYSA-N 324.300 2.385 0 1 DEAF O=C1c2ccccc2CC[C@H]1c1ccc2c(O)nc(O)nc2n1 587562287 VABPPEPLYGBCJP-NSHDSACASA-N 307.309 2.349 0 1 DEAF CNCCN(C)Cc1ccc(-c2ccc(C(=O)OC)cc2)o1 1772589583 YRNPOAUKRBOZKQ-UHFFFAOYSA-N 302.374 2.384 0 1 DEAF O=C(c1cncnc1)N1CCC[C@H](c2cc3ncccc3[nH]2)C1 1857615435 GMIAKFJZZJGKIV-LBPRGKRZSA-N 307.357 2.373 0 1 DEAF Clc1nc(NC[C@@H]2CCCO2)c2ncn([C@@H]3CCCO3)c2n1 1857768398 YTWVFICXGDFDLT-UWVGGRQHSA-N 323.784 2.380 0 1 DEAF NC(=O)c1cc(Br)cc2[nH]c(-c3ccncc3)nc12 1911585728 MFMOSBDEOQIGBY-UHFFFAOYSA-N 317.146 2.486 0 1 DEAF Cc1cc(O)c2c(c1)[C@H](O)[C@@H]1OC(=O)[C@]3(C)CC[C@@H]4C[C@@]24[C@@H]13 2356537532 VZCXUHPOIGXDPZ-BZHPMRGHSA-N 300.354 2.347 0 1 DEAF CC=Cc1ccc(=O)n2c1[C@H]1C[C@@H](CN(C(=O)NC(C)C)C1)C2 2356556650 JJDNAPYYYUUCOQ-ZFWWWQNUSA-N 315.417 2.419 0 1 DEAF CCC(=O)N1CC[C@@]1(C)C(=O)Nc1cc(OC)ccc1OC 61908829 TYZPPRPRCWKYFS-INIZCTEOSA-N 306.362 2.043 0 3 DEAF CCN(CC)C(=O)[C@@H]1CCC[C@H](NC2CCC2)CN(C)C(=O)C1 2356320679 BAPJGXLVXKRJJX-ZBFHGGJFSA-N 323.481 2.014 0 1 DEAF CCN(CC)CCNC(=O)C1=C(C)C(=O)OC12CCCCC2 6772361 RRWVPWUIPBWURP-UHFFFAOYSA-N 308.422 2.021 0 1 DEAF CCCc1ccc(NC(=S)NC(=O)c2cnn(C)c2)cc1 103218720 QSOUNKCMQRMZOA-UHFFFAOYSA-N 302.403 2.499 0 1 DEAF COc1cc(Cc2cc(C=O)c(O)c(OC)c2)cc(C=O)c1O 64539933 PQUZYXCBOADTEX-UHFFFAOYSA-N 316.309 2.331 0 1 DEAF CN(Cc1ccc(Cl)cc1)c1ccc2nc(N)nc(N)c2n1 26507606 AMXVZIFWIHDJJH-UHFFFAOYSA-N 314.780 2.479 0 1 DEAF CO[C@@H]1COCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1 2356525601 UXBWMBCGVIVJTG-LBPRGKRZSA-N 303.280 2.193 0 1 DEAF Oc1c(-c2n[nH]c([C@@H](O)c3ccccc3)n2)ncc2cccnc12 1911585830 UFVLPBUGFJXAIF-AWEZNQCLSA-N 319.324 2.202 0 1 DEAF O=C(C1CCCCC1)N1[C@@H](CO)[C@@H]2c3ccccc3NC[C@@H]21 95894657 DDEWGOFSYXTMLX-YESZJQIVSA-N 300.402 2.348 0 1 DEAF COC(=O)c1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)nc1 587393329 GEDQOTCRCSOUSK-OAHLLOKOSA-N 312.325 2.465 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(C)nc1N(C)C)O2 587388271 ZLNOAVZSSSZABP-HNNXBMFYSA-N 312.373 2.448 0 1 DEAF CCOC(=O)[C@@H](F)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587422148 NUKWBMYLDBZTIG-QSGSBWRWSA-N 308.305 2.103 0 1 DEAF COC(=O)c1cc2nc(C(F)(F)c3ccccn3)[nH]c2cn1 587090688 VOOLLLZROHRTBE-UHFFFAOYSA-N 304.256 2.280 0 1 DEAF C[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603572 NTTISADVSNCYPW-BLLLJJGKSA-N 300.266 2.197 0 1 DEAF N=C(N)c1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c1 586907593 HMEIJKSYQMMQQA-UHFFFAOYSA-N 306.325 2.486 0 1 DEAF Nc1cc(C(=O)O)cc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 587250017 WJZGBOJQSJAZPV-UHFFFAOYSA-N 311.297 2.282 0 1 DEAF CCS(=O)(=O)c1ccc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2c1 586913582 ZQHVRLCPJOZPKS-SNVBAGLBSA-N 322.386 2.166 0 1 DEAF Nc1cc(-c2nc3c(Cl)ccnc3[nH]2)ccc1CC(=O)O 587249374 KBWPCYDRMIVECF-UHFFFAOYSA-N 302.721 2.488 0 1 DEAF COC(=O)c1ccc2nc([C@@H](C)Sc3ncccn3)[nH]c2n1 586963978 SYROCMUUJUHHRE-MRVPVSSYSA-N 315.358 2.388 0 1 DEAF Cc1cc(=O)c(O)c([C@@H](O)c2cccc(Br)c2)o1 1857772144 WSPPQKNIDPOKOO-NSHDSACASA-N 311.131 2.498 0 1 DEAF CN(C)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)cc1 13154257 PYTNLSZCOMMFBA-DRABBMOASA-N 300.358 2.214 0 1 DEAF N[C@@H](CCNCc1ccccc1Cl)C(=O)N1CCCCC1 13561226 GPQBMFDSSGZUOZ-HNNXBMFYSA-N 309.841 2.160 0 1 DEAF CCCNC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc(F)cc32)N1 13901560 VFMHIIPYCCEQMI-INIZCTEOSA-N 305.353 2.068 0 1 DEAF COc1ccc(-c2cn(CC(=O)Nc3nccs3)nn2)cc1 1857566289 GUUBJSBENWDZAT-UHFFFAOYSA-N 315.358 2.049 0 1 DEAF CC1=C[C@@H](c2ccccc2)NC(=S)N1CN1CCOCC1 101917353 NHBNXBYXYBXGML-HNNXBMFYSA-N 303.431 2.111 0 1 DEAF COc1ccc2c3c(c(=O)oc2c1)CN(C[C@H](C)N(C)C)CC3 27741406 YIMVITZGVFEHIP-LBPRGKRZSA-N 316.401 2.110 0 1 DEAF CN(OCc1ccccc1)C(=O)[C@H]1COC(c2ccccc2)=N1 26850474 ONAOIHRALRYXQR-MRXNPFEDSA-N 310.353 2.422 0 1 DEAF C[C@@H]1CN2C(=O)c3ccccc3[C@@](O)(c3ccc(F)cc3)C2=N1 27084137 PXJHDNHOFJJDHI-ZMZPIMSZSA-N 310.328 2.318 0 1 DEAF N#Cc1cccc(-c2c[nH]c3ncnc(N4CCC[C@H](O)C4)c23)c1 210751334 CTQLDDHACGXLAE-AWEZNQCLSA-N 319.368 2.458 0 1 DEAF C[C@H]1CCCCN1c1nc(N2CCOCC2)c2cccnc2n1 49033056 RTJRPPWCMWELFS-ZDUSSCGKSA-N 313.405 2.240 0 1 DEAF CCC(CC)Nc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C 82203050 FBGNFQMNDJCAMU-GFCCVEGCSA-N 305.426 2.087 0 1 DEAF C/C=C1\CN2[C@H]3C[C@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@@H]4Nc1c(OC)cccc15 238758053 UVDAFVKYOBEQPK-IEUSVRHUSA-N 322.408 2.349 0 1 DEAF Cc1ccncc1N1CCN(c2ccc3c(N)n[nH]c3c2)C1=O 147941332 JUARPOUGPBQVFA-UHFFFAOYSA-N 308.345 2.295 0 1 DEAF C/C=C/c1ccc([C@H]2[C@@H](CO)N[C@@H]2CNC(=O)CC2CC2)cc1 95895874 DEPAKNUSPISUKF-OUGRAZLZSA-N 314.429 2.052 0 1 DEAF O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2CC3)S(=O)(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]12 254135291 ZBFAHGPVNZFJMD-FPNPLNIOSA-N 304.411 2.146 0 3 DEAF Nc1ncc(-c2cccc(-c3nc4c(N)ccnc4[nH]3)c2)cn1 587255153 ZYWSJMZLTJOTTB-UHFFFAOYSA-N 303.329 2.246 0 1 DEAF Oc1nc(O)c2nc([C@H]3SCCc4sccc43)[nH]c2n1 587036559 GDDGBNJRBXLZBC-QMMMGPOBSA-N 306.372 2.204 0 1 DEAF CC1(C)OC(=O)C(c2nc3cccc(Br)c3[nH]2)=C1N 587254794 ZWJUMUXSALEFTN-UHFFFAOYSA-N 322.162 2.331 0 1 DEAF COc1cc2c3c(c1)O[C@@H](C(=O)c1ccc(O)cc1)[C@@H](C2)C3=O 587448567 FSVJVOLKLKFXDR-SCLBCKFNSA-N 310.305 2.400 0 1 DEAF CCOC(=O)c1cnc(NCc2ccccc2Cl)[nH]c1=O 143612446 KMFRKDADVDLIIB-UHFFFAOYSA-N 307.737 2.212 0 1 DEAF O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccncc2)[nH]n1 15785473 ZFVRQPYHJHYMDL-UHFFFAOYSA-N 308.297 2.453 0 1 DEAF N#CN1C[C@H]2[C@@H](C1)OCCN2c1ncc(-c2ccccc2)s1 1857562009 BXVKKUUGHSZIEN-UONOGXRCSA-N 312.398 2.181 0 1 DEAF CN(C)Cc1ccn2c(-c3cc[nH]c(=N)n3)c(C3CC3)nc2c1 1857614112 QMXSEUAXHWENDU-UHFFFAOYSA-N 308.389 2.143 0 1 DEAF CCCCNC(=S)NS(=O)(=O)c1ccc(C)cc1C 33857577 MNCWRTPCWGGEIL-UHFFFAOYSA-N 300.449 2.256 0 1 DEAF O=C(NCC1CCCCC1)N[C@@H]1CCCN(c2cnccn2)C1 6767446 OLIVRUOWNDCLPJ-OAHLLOKOSA-N 317.437 2.325 0 1 DEAF CCC(=O)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 26013283 QMWKGNRPEVOGJO-CYBMUJFWSA-N 314.172 2.452 0 1 DEAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=C[C@H](O)CC[C@@]43C)[C@@H]1CCC(=O)N2 71332658 UARKAHGNAZRTDJ-VOLRGCGQSA-N 319.445 2.150 0 1 DEAF COc1ccc(CCNC[C@H](O)COc2ccccc2)cc1 40939183 HHQPLEBSDMAQRZ-INIZCTEOSA-N 301.386 2.267 0 1 DEAF CN(C)Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12 84633481 ZGFCYLJMAGRLSF-UHFFFAOYSA-N 307.357 2.233 0 1 DEAF CN1CCN(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)CC1 587876585 UGTBMFJCXWLIIY-UHFFFAOYSA-N 302.309 2.010 0 1 DEAF COC(=O)c1cc2[nH]c([C@@H]3CC(=O)OC3(C)C)nc2cc1OC 586913349 YNOKSJMHAYOFMQ-VIFPVBQESA-N 318.329 2.167 0 1 DEAF Nc1ccc(C(=O)CCc2nc3cnc(Cl)[nH]c-3n2)cc1 587251615 JYPVACKINWMLEG-UHFFFAOYSA-N 301.737 2.356 0 1 DEAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc(N)ncc2[nH]1 586881413 FMJDKWSJKZCYGA-UHFFFAOYSA-N 308.341 2.469 0 1 DEAF COC(=O)c1cc(Br)c2[nH]c([C@H]3CC[C@@H]3N)nc2c1 587246146 FBCFNMXQHPDUQI-CBAPKCEASA-N 324.178 2.317 0 1 DEAF N[C@H](C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)C(=O)O 13491583 UGHYSJAGPPFEQW-JKSUJKDBSA-N 313.353 2.399 0 1 DEAF O=C1c2ccccc2[C@]2(O)c3cc4ccccc4cc3O[C@]12O 1625524 SXPWFHCPILFFNY-RBUKOAKNSA-N 304.301 2.353 0 1 DEAF O=C(O[C@H]1CCCNC1)C(O)(c1ccccc1)c1ccccc1 2002117 IGXOSKVDCFQEBF-KRWDZBQOSA-N 311.381 2.218 0 1 DEAF O=C(NCC1CCCCC1)N[C@H]1CCCN(c2cnccn2)C1 6767445 OLIVRUOWNDCLPJ-HNNXBMFYSA-N 317.437 2.325 0 1 DEAF COCCNC(=O)c1[nH]cc(C(=O)O[C@H]2C[C@H]3CC[C@@H]2C3)c1C 28817261 CWXZLJAAOACKQS-SCRDCRAPSA-N 320.389 2.045 0 1 DEAF CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 26145039 GFFLTURAVOQTBS-UHFFFAOYSA-N 318.377 2.038 0 1 DEAF COc1cc(OC)c2ccc(=O)oc2c1C[C@H](OC)C(C)(C)O 2356483737 WANTXYLWXFDIRL-AWEZNQCLSA-N 322.357 2.139 0 1 DEAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2OC)cc1 2356581359 SVWWOYQFWYYDLH-SJORKVTESA-N 316.309 2.438 0 1 DEAF F[C@@H]1CN(C2CCOCC2)C[C@H]1OCc1nc2ccccc2[nH]1 2356743550 KSRBTWWPOMZKAL-CZUORRHYSA-N 319.380 2.281 0 1 DEAF CCCCN1C[C@H](Cc2ccccc2)[C@@H](CC(=O)NC)C1=O 61923230 MMPMIDXHZVYMIM-JKSUJKDBSA-N 302.418 2.240 0 3 DEAF Cn1c(C(=O)N(CCO)Cc2nccs2)cc2ccccc21 20166615 YATLFHRPIXGFTR-UHFFFAOYSA-N 315.398 2.270 0 1 DEAF CCOC(=O)[C@@]1(C)CCCN(C(=O)c2ccc3c(c2)OCO3)C1 61926619 CEDYQTTZOPYTFK-KRWDZBQOSA-N 319.357 2.221 0 3 DEAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cnc(N)cc3[nH]2)cc1 587785917 POSZLPUSAHBVNS-RYUDHWBXSA-N 308.341 2.484 0 1 DEAF COC(=O)[C@@H]1SC[C@H](C)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587415573 UWJGLJUSEFMBGS-IJQVFZPHSA-N 321.398 2.206 0 1 DEAF COc1cc2c3c(c1)OC1([C@H]4CC5C[C@H]1CN(C5)C4)[C@@H](C2)C3=O 587438325 NOLUSKGKJWSXAP-PNFMMZCVSA-N 311.381 2.153 0 1 DEAF COC(=O)c1cc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2cn1 587088043 IEQPKOIJFUJHDO-QMMMGPOBSA-N 322.315 2.494 0 1 DEAF Cc1cc(Br)c2[nH]c(-c3cnc(N)nc3O)nc2c1 587253886 RXIZETAUVGMKEU-UHFFFAOYSA-N 320.150 2.379 0 1 DEAF CCN(C)Cc1nc(-c2ccccc2NS(C)(=O)=O)oc1C 11910134 UESFERQOALXIHX-UHFFFAOYSA-N 323.418 2.473 0 1 DEAF CC(C)(C)SC(=O)C[C@@H]1NS(=O)(=O)O[C@H]2CCCC[C@H]12 12472811 ZIXMSXABTQBSQX-VWYCJHECSA-N 321.464 2.227 0 3 DEAF COc1cc2ncc(N[C@H]3CCC[C@H](N)C3)nc2cc1OC 13538840 VCHKFHNYXXARNR-QWRGUYRKSA-N 302.378 2.329 0 1 DEAF COc1ccccc1-c1cncc(C(=O)[C@H]2CCN(C)C2=O)c1 205750804 WXKDUJFHEASSBB-OAHLLOKOSA-N 310.353 2.418 0 1 DEAF CC(=O)c1ccc(COc2ccc(Cc3nnn[nH]3)cc2)cc1O 28010410 PRQTVKHNMXLVMC-UHFFFAOYSA-N 324.340 2.278 0 1 DEAF CC(C)C(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)=C(O)O 69488259 LFKOSJALBPUTMX-GFCCVEGCSA-N 303.362 2.095 0 1 DEAF endogenous,in-vitro COc1ccc([C@@H](NC(C)=O)C(=O)NCc2ccccc2)cc1 28008653 CDTITVQQIXYJRN-QGZVFWFLSA-N 312.369 2.189 0 1 DEAF CC[C@H](C)[C@H](NC(=O)C1=C[C@H](C)C[C@H]2C(=O)CC[C@@H]12)C(=O)O 2356844029 NRTMSHOVWJHXSI-IXRFVVGDSA-N 307.390 2.163 0 1 DEAF COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)cc1)[C@H](O)C2=O 14728259 COAPWVZMQPXXGQ-IAGOWNOFSA-N 316.309 2.087 0 1 DEAF biogenic CC(=O)C[C@@]1(O)C(=O)Nc2ccc(-c3c(C)noc3C)cc21 219461992 AODNCEXDYIHRMJ-INIZCTEOSA-N 300.314 2.077 0 1 DEAF COc1ccc(-n2c(C)nnc2-c2csc(N)n2)c(OC)c1 96916124 XLAUFEMYORSIER-UHFFFAOYSA-N 317.374 2.299 0 1 DEAF Cc1cc2c(-c3cc[nH]n3)cnc(NC3CCNCC3)c2nc1O 473128416 ZMBHYPAVWVJEKY-UHFFFAOYSA-N 324.388 2.198 0 1 DEAF CCOC(Cn1nc(-c2ccoc2)c2c(N)ncnc21)OCC 653857566 YUYZJXCQJPSDIH-UHFFFAOYSA-N 317.349 2.068 0 1 DEAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(C)cnc2[nH]1 587230512 HKPHMKOWCAQTRS-OLZOCXBDSA-N 316.405 2.303 0 1 DEAF CC(=O)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)c(C)c1 587554658 MJMMGTFKXSPUKZ-UHFFFAOYSA-N 310.313 2.370 0 1 DEAF Nc1cc(C(=O)O)cc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1 587249159 IHDOIUKTALCKJW-UHFFFAOYSA-N 315.260 2.348 0 1 DEAF CC(=O)[C@@H]1CCC[C@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963231868 RQVULWHONJKQNV-YJLNNSPDSA-N 324.380 2.418 0 1 DEAF COc1ccccc1C(=O)Nc1ccnn1C1CCN(C)CC1 12711338 WNGMMASCGYTXRK-UHFFFAOYSA-N 314.389 2.411 0 3 DEAF O=C1c2ccc(O)cc2O[C@H]2c3cc(O)c(O)cc3CO[C@@H]12 14638435 ZKTRTVSORJMRTK-HOTGVXAUSA-N 300.266 2.019 0 1 DEAF biogenic Cc1[nH]c2cc([C@@H]3CCCCN3C(=O)C3CC3)nn2c(=O)c1C 1857598935 LQPGUHXRVBBOPR-AWEZNQCLSA-N 314.389 2.103 0 1 DEAF Cc1cc(NCCN)n2nc(SCc3ccccc3)nc2n1 1857607476 UQSBPIKINKVUON-UHFFFAOYSA-N 314.418 2.096 0 1 DEAF Cn1c(SCc2cccc(F)c2)nc2c(cnn2C)c1=O 1857642225 MQGOJYRVAWOXEY-UHFFFAOYSA-N 304.350 2.098 0 1 DEAF Cc1ccccc1CNC(=O)c1c(C)nc2ccccn2c1=O 6750668 RRJRCGMISQAHQQ-UHFFFAOYSA-N 307.353 2.241 0 1 DEAF CC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)C(=O)N(CC(=O)O)C3=O 1911581820 HPTOOPOQHODVOA-GTNSWQLSSA-N 305.374 2.363 0 1 DEAF CC(C)n1c(=O)c(NCc2ccsc2)c2n(c1=O)[C@@H](C)CN2 82224511 RMGFSNXSGZLKQX-JTQLQIEISA-N 320.418 2.251 0 1 DEAF CCn1ncc2c1nc(N)n1nc(-c3ccc(Cl)cc3)nc21 49068955 WXXKMZHGBWNPMA-UHFFFAOYSA-N 313.752 2.397 0 1 DEAF CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C 194848941 NMPOSNRHZIWLLL-CAOSSQGBSA-N 317.385 2.258 0 1 DEAF CN1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)C3CCCCC3)C[C@@H]21 95894540 WONCUPNUAUXHCN-RCCFBDPRSA-N 314.429 2.372 0 1 DEAF CCCc1c(O)ccc2c1O[C@@H](CN1CCOCC1)CC2=O 587476531 VIMIHPAZKUTWHR-GFCCVEGCSA-N 305.374 2.011 0 1 DEAF Cc1cc2c(O)nc(O)nc2nc1-c1ccc2c(c1)OCCO2 587562792 KTRVBMAFRGTKSI-UHFFFAOYSA-N 311.297 2.183 0 1 DEAF CCCc1c(O)ccc2c1O[C@@]1(CCOC[C@@H]1OC)CC2=O 587491820 PVKNHNPNNQSEEJ-RDJZCZTQSA-N 306.358 2.484 0 1 DEAF N[C@@H](c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C1CC1 587255459 GUCNLBZFFXMPEG-LLVKDONJSA-N 310.361 2.032 0 1 DEAF Nc1cccc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1C(=O)O 587248200 ICALKNOPTYFETN-UHFFFAOYSA-N 315.260 2.348 0 1 DEAF CC[C@@H]1O[C@@]2(C)C[C@@H](S(=O)(=O)c3ccccc3O)C[C@@H]1O2 5722197 XLGHHQXPPCKHOR-GZCFXPHUSA-N 312.387 2.239 0 1 DEAF C[C@H](NC1=NS(=O)(=O)c2cccnc2N1)C1CCCCC1 13558192 XYDVGDNYVNKAIY-JTQLQIEISA-N 308.407 2.110 0 1 DEAF O=C(c1ccccc1)c1ccc(Cn2cc(CCCO)nn2)cc1 15935312 OOXDSEOVRISLHL-UHFFFAOYSA-N 321.380 2.482 0 3 DEAF O=C(O)COc1cc(NC(=O)c2ccccc2)cc(C(=O)O)c1 29321586 ATWJRRNJVRWVML-UHFFFAOYSA-N 315.281 2.101 0 1 DEAF NC(=O)c1cccc2[nH]c(-c3ccc([C@H]4CCNC4)cc3)nc12 49068657 AJHYSGSNCMPGLY-ZDUSSCGKSA-N 306.369 2.406 0 1 DEAF N#Cc1cccc(CC(=O)N[C@@H]2COc3ncccc32)c1Cl 146631946 VSOUHOYRURFZIV-CYBMUJFWSA-N 313.744 2.399 0 1 DEAF C/C=C(\C)[C@H](O)[C@H](C)/C=C\[C@@H](O)[C@H](C)c1cc(O)cc(=O)o1 257413647 FDSYJSBLPXPUKP-XRMIMWDLSA-N 308.374 2.329 0 1 DEAF endogenous,in-man C=CN1CC[C@@H]([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)C1=O 587392714 CBIOXHAGFRIAEY-PXAZEXFGSA-N 300.358 2.293 0 1 DEAF Cn1c(O)cc2cc(-c3ccc4c(O)nc(O)nc4n3)ccc21 587557034 FVKYTOWHOHEYBK-UHFFFAOYSA-N 308.297 2.300 0 1 DEAF COC(=O)[C@H]1CC[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440875 BOTVIOQWVFHUDK-WUDNQAJYSA-N 302.326 2.155 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N)ncnc1Cl)O2 587378328 BIQXWBZPODMXAZ-SNVBAGLBSA-N 304.737 2.309 0 1 DEAF Cc1ccc([C@]2(CO)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963014901 AXNOQFZVXKCIBM-VLIAUNLRSA-N 322.408 2.284 0 1 DEAF NC[C@]1(c2nc[nH]c2N)NCCc2cc(-c3ccccc3)ccc21 962672089 VTQCDQKJTQTUMR-IBGZPJMESA-N 319.412 2.007 0 1 DEAF CC[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)cc1 15935019 WPIGTPOIIOLUSX-ZDUSSCGKSA-N 303.811 2.281 0 3 DEAF O=C(Cn1cc(-c2ccc(F)cc2)nn1)Nc1nccs1 1857620726 SVXCOWHCNNNPRR-UHFFFAOYSA-N 303.322 2.179 0 1 DEAF COc1c2occc2c(COCCCO)c2ccc(=O)oc12 5998704 WXBCYHPCXAOJGQ-UHFFFAOYSA-N 304.298 2.447 0 1 DEAF CCNC(=O)Nc1ccc2c(c1)c(=O)n(C)n2CC=C(C)C 61906351 ISIHFYBIIDABEV-UHFFFAOYSA-N 302.378 2.448 0 3 DEAF CC[C@@H]1NC(=O)c2cccnc2-n2c1nc1ccc(F)cc1c2=O 61921400 JLPJAYRHRLGONE-LBPRGKRZSA-N 324.315 2.114 0 3 DEAF CC(C)CC(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)=C(O)O 69488216 CMEBXYBUVYMEMR-CYBMUJFWSA-N 317.389 2.485 0 1 DEAF endogenous,in-vitro CO[C@H]1CC[C@H](C(=O)Nc2ccc([C@H]3CNCCO3)cc2)CC1 117718175 RDXXYXXWUBKOSU-HYVNUMGLSA-N 318.417 2.491 0 1 DEAF COc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1 214106296 VHBADPUTWHZDSB-UHFFFAOYSA-N 310.357 2.470 0 1 DEAF CO[C@@H]1OC[C@]2(O)[C@H](OC(C)=O)[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@]123 257562930 VFJHHENNFQFTOV-JICGYISUSA-N 324.417 2.114 0 1 DEAF endogenous,in-man COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(F)cnc3[nH]1)C2 587246006 CIVPFKKHECDUQY-KRWDZBQOSA-N 312.348 2.449 0 1 DEAF COC(=O)c1cccc2nc(-c3cc(N)c(N)cc3F)[nH]c12 587136291 DAOKXSOSSPTQSS-UHFFFAOYSA-N 300.293 2.320 0 1 DEAF CS(=O)(=O)c1n[nH]c(-c2cc(F)cc(C(F)(F)F)c2)n1 1857752665 PCZLCISTWYPCTC-UHFFFAOYSA-N 309.244 2.033 0 1 DEAF O=C(CCc1cccc2c1B(O)OC2)Nc1ccc(Cl)cc1 1857589551 HABSLBVZXGPVJT-UHFFFAOYSA-N 315.565 2.129 0 1 DEAF Nc1ccc(S(=O)(=O)Nc2cccc3cc(O)[nH]c23)cc1 28230376 CQIBBYVFYAXCTK-UHFFFAOYSA-N 303.343 2.257 0 1 DEAF Cc1csc2nc(=O)c(C(=O)NC3CCCCCC3)c(O)n12 103728875 STJVCBHKNRYPNJ-UHFFFAOYSA-N 321.402 2.223 0 3 DEAF Cn1c(CO[C@@H]2CN(C(=O)C3CC3)C[C@@H]2F)nc2ccccc21 2356301458 ANJFURBYJDJFRV-SWLSCSKDSA-N 317.364 2.049 0 1 DEAF CC[C@H](C)[C@@H]1C[C@@H]([C@@H](O)CC(=O)Cc2ccccc2)C(=O)N1 2356726826 XUYBKWQPNPBFTE-STECZYCISA-N 303.402 2.100 0 1 DEAF CCOCCC(=O)[C@]1(C)[C@@H]2C(=C[C@H](C)C[C@H]2O)C=C[C@@]1(C)O 2356800256 PWHWKCZDBLCZDK-SEYFSXTGSA-N 308.418 2.253 0 1 DEAF C[C@H]1C[C@H](OC(=O)n2c(=O)[nH]c3ccccc32)C[C@@H](C)N1C 261077348 BDOCTEHRGKKQCG-ZSBIGDGJSA-N 303.362 2.186 0 1 DEAF Cc1cccc(-c2csc(-n3cc(-c4nn[nH]n4)cn3)n2)c1 473134433 CHMBXISHNYTOKL-UHFFFAOYSA-N 309.358 2.484 0 1 DEAF O=C(O)c1cn(C[C@H](O)CN2CCCCC2)c2ccccc12 299859192 FJZAHNJWHBXOJX-CYBMUJFWSA-N 302.374 2.186 0 1 DEAF CN(C)Cc1cnc([C@H]2CCN(C(=O)c3ccc(F)cc3)C2)[nH]1 299850339 AETNHDFOEYPEAE-ZDUSSCGKSA-N 316.380 2.240 0 1 DEAF COCc1nnc(-n2ncc3ccc(Cl)cc3c2=O)s1 587653825 MJSBCECBYHMRBE-UHFFFAOYSA-N 308.750 2.037 0 1 DEAF COC(=O)c1[nH]c2cc(F)ccc2c1C(=O)c1ccnn1C 587635663 KRRHEURPNNKSNI-UHFFFAOYSA-N 301.277 2.058 0 1 DEAF COC(=O)[C@H]1CSCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587415599 VKSWUDHARCUBGK-BZNIZROVSA-N 321.398 2.207 0 1 DEAF COc1cccc(C(=O)Cn2c(=O)oc3ccc(OC)cc32)c1 1857534601 CKPNSJNSSDQXPO-UHFFFAOYSA-N 313.309 2.495 0 1 DEAF N=C(NCCCN1CCCC1)NCCc1ccc(Cl)cc1 3981382 ICUGLXSIMKVRFS-UHFFFAOYSA-N 308.857 2.482 0 1 DEAF Cc1cccc(-c2nnc(C3CCN(S(C)(=O)=O)CC3)o2)c1 6737492 IALJGOWUNNZSIA-UHFFFAOYSA-N 321.402 2.184 0 1 DEAF COCC(=O)N[C@@H](C)c1c(-c2ccc(F)cc2)noc1C(=O)O 2356299310 FOIVJROFWRUEHC-QMMMGPOBSA-N 322.292 2.003 0 1 DEAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H](C)CN 114100788 GRCPJIRMBSANEZ-AWEZNQCLSA-N 320.433 2.427 0 1 DEAF O=C1O[C@@H]2CN(Cc3ccsc3)C[C@@H]2N1Cc1ccccn1 23340200 NDATWECJVPREBT-LSDHHAIUSA-N 315.398 2.348 0 1 DEAF CCOC(=O)C(=O)c1c[nH]c2cc(Br)c(O)cc12 2356803959 XPQCWBUMRVCMOQ-UHFFFAOYSA-N 312.119 2.382 0 1 DEAF CCCNC(=O)[C@@]1(C)CCN1C(=O)C1(c2ccccc2)CC1 61906675 QOOQMUURJRWFHP-QGZVFWFLSA-N 300.402 2.235 0 3 DEAF Cc1cnc(N2CCC[C@H](C(N)=O)C2)nc1NC1CCCCC1 82203286 NERQLPFGEZRXLE-ZDUSSCGKSA-N 317.437 2.231 0 1 DEAF O=C(N1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 49072285 IBFVSVMMGQSHEP-INIZCTEOSA-N 313.401 2.034 0 1 DEAF Cc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)no1 141841213 DIWUONCXNMQZFG-LLVKDONJSA-N 324.340 2.108 0 1 DEAF O=C(O)CC[C@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587529006 HPOSRBZRMHXXQY-QGZVFWFLSA-N 318.325 2.219 0 1 DEAF Nc1cc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2cn1 587041417 NMCNRUWWLCCHDN-UKRRQHHQSA-N 311.414 2.486 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cccc(C(N)=O)c1)[C@@H](C2)C3=O 587433762 VYGNMDHNCFMSLZ-SUMWQHHRSA-N 309.321 2.283 0 1 DEAF CN(C)C(=O)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1 586893105 UDKRVNNJQWFDTG-OAHLLOKOSA-N 311.341 2.052 0 1 DEAF CCn1c(-c2ccc(C(=N)N)cc2)nc2cc(C(=N)N)ccc21 1772614851 VVFDRKPWMQWOPY-UHFFFAOYSA-N 306.373 2.291 0 1 DEAF CC1=C[C@@H]2c3cccc4[nH]c(S(C)(=O)=O)c(c34)C[C@H]2N(C)C1 13826388 SDYKFNXQISNFTK-IUODEOHRSA-N 316.426 2.471 0 1 DEAF CCN1C(=O)N[C@H](CCc2ccccc2)[C@H](C(=O)OC)[C@@H]1C 169354783 URLKSPDBISDRCM-NWANDNLSSA-N 304.390 2.211 0 1 DEAF CC1=C(C(=O)O[C@H](C)C(F)(F)F)[C@H](c2ccco2)NC(=O)N1 1857553183 OWZMMDJVUCZIRN-XCBNKYQSSA-N 318.251 2.402 0 1 DEAF O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)N1CCCC1 428421 LIMDWQUAQCFDRO-UHFFFAOYSA-N 321.808 2.200 0 1 DEAF CC(=C[C@H](C)CCO)CC[C@H](O)Cc1cc(O)c(C)c(=O)o1 2356348852 IOJYPIALNGHYHA-OCCSQVGLSA-N 310.390 2.302 0 1 DEAF Cc1ccc2nc(CO[C@@H]3CN(C(=O)C4CC4)C[C@@H]3F)[nH]c2c1 2356299918 QIYZLFYYEALMOJ-SWLSCSKDSA-N 317.364 2.347 0 1 DEAF CC(C)N1CC[C@@H](CC(=O)O)[C@H](Cc2nc3cnccc3[nH]2)C1 2356302696 PKVLPVVVGDSYOO-QWHCGFSZSA-N 316.405 2.322 0 1 DEAF CO[P@](=O)(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](N)CC(C)C 29341344 DVUILYJTDAXKGY-FLCAKIMKSA-N 322.342 2.451 0 1 DEAF CC=C1CN2CC[C@@]34c5ccccc5N(C(C)=O)[C@H]3C(=O)[C@H]1C[C@@H]24 2356769097 WNANGLZBLULYIC-KTGNWYGMSA-N 322.408 2.283 0 1 DEAF CCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2C)C1=O 489755 XAMGJFIALRERFN-IAQYHMDHSA-N 311.385 2.234 0 1 DEAF biogenic O=C1CCC(c2ccc(OCCCN3CCCC3)cc2)=NN1 73222781 YYRZMPMUNUDJOE-UHFFFAOYSA-N 301.390 2.165 0 1 DEAF CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1 74388245 BKQABOWWUSQSEJ-GFCCVEGCSA-N 319.357 2.221 0 3 DEAF CC(=O)NCCNC(=O)/C=C/c1ccc(OCC=C(C)C)cc1 40833673 YSZPAXBIJQGHAA-RMKNXTFCSA-N 316.401 2.297 0 1 DEAF CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)/C=C\c3ccccc3)C[C@H]1N2 253637669 CCOMGSUMGPUTGC-XPZCYXETSA-N 315.369 2.068 0 1 DEAF N=c1[nH]c2nc([C@H](O)c3ccccc3Cl)nc-2c(Cl)[nH]1 587059667 SYKSDVZOUTXGEC-MRVPVSSYSA-N 310.144 2.106 0 1 DEAF Oc1nc(O)c2nc([C@@H]3SCCc4sccc43)[nH]c2n1 587036558 GDDGBNJRBXLZBC-MRVPVSSYSA-N 306.372 2.204 0 1 DEAF CCOCCOCc1nc2cc(Br)ncc2[nH]1 587778781 PKWKAFICARKUND-UHFFFAOYSA-N 300.156 2.274 0 1 DEAF COC(=O)c1cc2nc([C@@H](C)Sc3ncccn3)[nH]c2cn1 586963785 PKHDMLKGRCAWOU-MRVPVSSYSA-N 315.358 2.388 0 1 DEAF O=C(O)Cc1ccc(Cc2nc3c(Cl)ncnc3[nH]2)cc1 587960397 BUOKARSHPFYELB-UHFFFAOYSA-N 302.721 2.224 0 1 DEAF O[C@H](c1ccc(Br)cc1)c1nc2cnncc2[nH]1 586998053 WQCHAWJYGYWVIU-LLVKDONJSA-N 305.135 2.197 0 1 DEAF COc1ccnc([C@@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963021534 GJHCWXALDVPSAV-BLVKFPJESA-N 323.396 2.407 0 1 DEAF CC[C@]1(C2CCOCC2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962905283 ZPCSCGBHSAPUNR-DOTOQJQBSA-N 307.365 2.457 0 1 DEAF CN(CCCC[C@H](N)C(=O)N1CCCC1)Cc1ccccc1 1857749394 OYJVJRIXLVFPFI-KRWDZBQOSA-N 303.450 2.238 0 1 DEAF CCN1CCC[C@@H]1CNC(=O)c1cc(C(C)=O)ccc1OC 4626639 SOQLNFHOYKNPDY-CQSZACIVSA-N 304.390 2.112 0 1 DEAF in-man CCc1ccc(C2=NN(CCC(=O)NC3CC3)C(=O)CC2)cc1 4668348 JBAHGOOUODOZJZ-UHFFFAOYSA-N 313.401 2.244 0 3 DEAF CCN1C(=O)CC[C@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2 58591979 DGRVDZCXFMKFFZ-URZJAHPPSA-N 304.434 2.330 0 1 DEAF CCCCn1c(=O)c2ccccc2n(CCN(CC)CC)c1=O 103201225 CKMQDAHFEORDBE-UHFFFAOYSA-N 317.433 2.305 0 1 DEAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC(=O)[C@@]4(O)CCCC[C@]34C)[C@H]1CC[C@H]2O 2356461245 YZAUWAJUMSUXFZ-XUYLTKFFSA-N 322.445 2.045 0 1 DEAF CN(C[C@@H](O)c1ccc(O)cc1)C(=O)C=Cc1ccc(O)cc1 2356795664 MIJVOIYIPNJYSV-QGZVFWFLSA-N 313.353 2.303 0 1 DEAF c1cc(CN2CCOCC2)ncc1OCCCN1CCCCC1 35978348 AKESFWSNMOFOQC-UHFFFAOYSA-N 319.449 2.169 0 1 DEAF O=C(NC(=O)c1c(O)cccc1O)N[C@H]1CCc2ccccc21 43075824 GGROFGQUXKCNCF-LBPRGKRZSA-N 312.325 2.225 0 1 DEAF COc1ccccc1CNc1nc(N2CCOCC2)ncc1C 82202270 GXVLASBXPBCTFF-UHFFFAOYSA-N 314.389 2.242 0 1 DEAF CCc1nc(C(=O)N[C@H](C(=O)N2CCCCC2)C(C)C)cs1 82070188 OHQCHRGNGWJVFZ-AWEZNQCLSA-N 323.462 2.472 0 1 DEAF N=c1[nH]c2nc(-c3csc4c3CCOC4)nc-2c(Cl)[nH]1 587031784 MAXPNYSWIZLGGT-UHFFFAOYSA-N 307.766 2.172 0 1 DEAF CCOC(=O)Cc1nc2nc(O)nc(O)c2cc1CCC(C)C 587560070 WGMDBXLNBWKZMH-UHFFFAOYSA-N 319.361 2.130 0 1 DEAF CCCCNS(=O)(=O)c1ccc2nc(C3=COCC3)[nH]c2c1 586913700 TUOLHVDSAGCXNI-UHFFFAOYSA-N 321.402 2.403 0 1 DEAF CCc1cc(O)nc(SCc2nc3cncc(OC)c3[nH]2)n1 586967275 WBSWVADLLBSXQZ-UHFFFAOYSA-N 317.374 2.317 0 1 DEAF CCCN1[C@H](c2c(N)nc(N)nc2O)c2ccccc2C[C@H]1C 963230453 PLDPJZCNEWDMHZ-YGRLFVJLSA-N 313.405 2.093 0 1 DEAF COc1ccc2c(c1)[C@H](N1CCN(C(=O)C3CC3)CC1)CC2 13488637 IEOWUIZMEVKLQP-QGZVFWFLSA-N 300.402 2.237 0 1 DEAF N[C@H]1CCN[C@H]([C@H]2COC(c3ccccc3)(c3ccccc3)O2)C1 169329377 PCJQCKMOFICROT-GBESFXJTSA-N 324.424 2.382 0 1 DEAF CC(C)n1nc(NC(=O)[C@@H]2CNC(=O)C2)cc1-c1ccccc1 169706948 DLXMONUEAXNKOH-ZDUSSCGKSA-N 312.373 2.206 0 1 DEAF CCC(=O)N[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1 1857590721 BWONFGCYZGIEHF-GFCCVEGCSA-N 305.426 2.040 0 1 DEAF COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](O)C2=O 100023282 GFJHYDNKEYOVJH-DLBZAZTESA-N 314.293 2.101 0 3 DEAF Cc1ccc2nc3n(c2c1)[C@H](CNC1CCN(C)CC1)COC3 2356298990 ONVGVCKUVQPAAW-OAHLLOKOSA-N 314.433 2.100 0 1 DEAF CC[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1 72110310 KFRXJKMLZFERKO-KDOFPFPSSA-N 317.385 2.448 0 1 DEAF COc1ccc([C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)cc1O 13339831 MZKMQBPFGDJUFV-AWEZNQCLSA-N 302.282 2.266 0 1 DEAF biogenic CNc1nc(N2CCN(C)C[C@@H]2C)nc2ccc(Cl)cc12 84884059 KSOGXYLRPYIFSI-JTQLQIEISA-N 305.813 2.465 0 1 DEAF CCCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)C[C@H](C)N2 82207041 WGIXNLAOXDGIRK-NSHDSACASA-N 308.426 2.082 0 1 DEAF O=C(N1CCN(c2ccccc2)CC1)n1nnc2ccccc21 95579539 MWFZDBOASDJVCY-UHFFFAOYSA-N 307.357 2.222 0 1 DEAF COC(=O)c1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1OC 586899153 MVIAKOXWENBSNI-AOOOYVTPSA-N 304.346 2.377 0 1 DEAF COC(=O)c1ccc2nc(CCc3ccc(C)c(N)c3)[nH]c2n1 587251038 WWWDUVKOISAHHH-UHFFFAOYSA-N 310.357 2.420 0 1 DEAF O=C(O)CC[S@](=O)c1nc2cc(Cl)c(Cl)cc2[nH]1 1772648546 CEYRAJOASSFUMC-SFHVURJKSA-N 307.158 2.452 0 1 DEAF CC(=O)Nc1ccccc1NS(=O)(=O)c1ccccc1NO 13815874 VJZZHPGLDULGDP-UHFFFAOYSA-N 321.358 2.247 0 1 DEAF Cc1ccc(COc2ccc(-c3nnn(CCO)n3)cc2)cc1 13744460 IMXNVUWEWYCMCX-UHFFFAOYSA-N 310.357 2.220 0 1 DEAF O=C(Nc1ccccc1)c1c(Nc2ccccc2)[nH]c(=O)[nH]c1=O 8923 KHEDUPJKNPEZBB-UHFFFAOYSA-N 322.324 2.059 0 1 DEAF CCOC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C 1319785 NMPOSNRHZIWLLL-UGUYLWEFSA-N 317.385 2.258 0 1 DEAF biogenic,in-man CCc1cccc(NS(=O)(=O)c2csc(C(N)=O)c2)c1 6859534 CHFVXIAAYLFLOT-UHFFFAOYSA-N 310.400 2.210 0 3 DEAF C[C@@H]1Cc2cccc(OC[C@@H](O)CN3CCCCC3)c2C1=O 28637007 YFQWLKUHQPTVJL-HIFRSBDPSA-N 303.402 2.287 0 1 DEAF COc1cc2c(cc1O)[C@@H](O)[C@@H](c1ccc(O)cc1OC)CO2 2356734844 ZKDBSTVLJNGZAJ-SJKOYZFVSA-N 318.325 2.325 0 1 DEAF Cn1nnnc1Sc1ncnc2scc(-c3ccc[nH]3)c12 36380203 QBDCQPFFYLAJJK-UHFFFAOYSA-N 315.387 2.361 0 3 DEAF CCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(O)cc1 1911577758 CPEYPLYYEOLPIZ-AWEZNQCLSA-N 319.430 2.053 0 1 DEAF O=CN/C=C\c1ccc(O)c(-c2cc(/C=C\NC=O)ccc2O)c1 238786014 VWGGETBJRXKRST-SFECMWDFSA-N 324.336 2.198 0 1 DEAF N=C(N)c1ccc2nc(CSc3nnc(S)s3)[nH]c2c1 587025000 HTFPKJOEFNMEQE-UHFFFAOYSA-N 322.444 2.279 0 1 DEAF CCOC(=O)CNc1ccc(-c2nc3c(N)nccc3[nH]2)cc1 587225688 RHHIFYLTYGZPJI-UHFFFAOYSA-N 311.345 2.182 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@@H]2[C@@H]3C(=O)[C@H]4[C@@H]5C[C@@H]([C@@H]2[C@H]53)[C@H]41 587407927 LXFNVVBZTPGUNE-WDOPLJAVSA-N 321.376 2.238 0 1 DEAF Cc1cc(Br)cc2nc(C[C@H](O)CC(=O)O)[nH]c12 586892641 URZGHTYDMCDUHU-QMMMGPOBSA-N 313.151 2.012 0 1 DEAF NC(=O)c1ccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2c1 586906065 HZTCETGDTNPHFN-ZSOIEALJSA-N 305.293 2.330 0 1 DEAF COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 169336811 IZSWLWSDMODJGH-HNNXBMFYSA-N 317.385 2.104 0 1 DEAF NC(=O)[C@@H]1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1 13860516 GAYVHWSATJYQJN-GOSISDBHSA-N 324.424 2.463 0 1 DEAF CCc1nc2cccc3c2n1CCN([C@@H]1CN2CCC1CC2)C3=O 166653658 LGLCKEXISVFUDS-MRXNPFEDSA-N 324.428 2.149 0 1 DEAF COC1=CC(=O)O[C@@]12Oc1cc(OC)c(O)c(C)c1C[C@@H]2C 2356322910 DEOOIOBYRUQOIQ-ZKANADHPSA-N 306.314 2.064 0 1 DEAF CCOC(=O)[C@H](C)N(c1ccccc1Cl)S(C)(=O)=O 36386626 XXTUZBXJYAKICA-VIFPVBQESA-N 305.783 2.058 0 3 DEAF CC1(C)C=C(C(=O)NCCCNCc2cccs2)C(C)(C)N1 40801778 TZWYQEPGCQSVRU-UHFFFAOYSA-N 321.490 2.431 0 1 DEAF COc1ccc2c(c1)C(Oc1ccccc1)=C(C(N)=O)[S@@]2=O 253647394 STMGPOFGFNNITO-JOCHJYFZSA-N 315.350 2.049 0 1 DEAF CC(=O)Nc1ccc(Cl)c(-c2nc3cnnc(O)c3[nH]2)c1 587050629 QBCRKNQMWMYPEL-UHFFFAOYSA-N 303.709 2.337 0 1 DEAF COC(=O)c1ccnc2[nH]c([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)nc12 586888053 WBUJKTCLAALSIK-OUAUKWLOSA-N 311.341 2.383 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@]1(Cl)CCOC1=O)O2 587375659 NOZBZSDYKDBRFC-GJZGRUSLSA-N 309.749 2.226 0 1 DEAF COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2C2CC2)cc1 205373791 BCLPCNWCDFHWHG-HNNXBMFYSA-N 316.357 2.104 0 1 DEAF CN1CCN(c2ccc3nccc(-c4ccncc4)c3n2)CC1 1857750577 XDDWXLQSCUYVPM-UHFFFAOYSA-N 305.385 2.444 0 1 DEAF Oc1ccccc1-c1nc(N2CCOCC2)c2ncccc2n1 103255522 CAADCUOKCJXUCX-UHFFFAOYSA-N 308.341 2.234 0 1 DEAF CC(C)c1ccc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)cc1 117533944 XZPLTNPEACHLGV-UHFFFAOYSA-N 314.341 2.392 0 1 DEAF COc1ccc(NC(=O)[C@]2(C)CCCN(C(C)=O)C2)cc1F 61902398 KLOGAIFIIVSNJA-MRXNPFEDSA-N 308.353 2.421 0 3 DEAF CC(C)(C)c1nc(C[C@@H](N)C(=O)O)cn1Cc1ccccc1 29412127 WFURCOMLLIIFHC-CQSZACIVSA-N 301.390 2.183 0 1 DEAF CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Cl)c1O 28260609 GNUARZZEUPYJBU-JTQLQIEISA-N 312.797 2.268 0 1 DEAF CCCCCC(=O)NC[C@H](C)NC[C@@H](O)COc1ccccc1 28264342 SSJXDSZSOGYJMJ-JKSUJKDBSA-N 322.449 2.101 0 1 DEAF COCCNC(=O)[C@H]1CCCN(Cc2ccccc2F)CC1 61907803 OZHVWQJYNGNOJU-AWEZNQCLSA-N 308.397 2.190 0 3 DEAF C[C@]1(O)C(=O)Nc2cc(Br)cc(Br)c21 13407446 XHDCVOFRPKDQQT-SECBINFHSA-N 320.968 2.371 0 1 DEAF biogenic CC[C@@]12CCc3[nH]c4ccccc4c3C[C@H](O)N(C[C@@H]3O[C@@H]31)C2 14714795 LBAZZAXPVRSTNA-VJANTYMQSA-N 312.413 2.454 0 1 DEAF biogenic OCCCNc1nc(Nc2ccc(F)cc2)c2cn[nH]c2n1 96928139 WTQDDFAVNQAQFD-UHFFFAOYSA-N 302.313 2.030 0 1 DEAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2cc(N)ncc2[nH]1 587071291 ZLXQLRUQQAGIKZ-SNVBAGLBSA-N 301.781 2.479 0 1 DEAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(F)ccc3[nH]2)o1 586931305 QGUPZOKHNXXYPU-UHFFFAOYSA-N 309.322 2.212 0 1 DEAF CC[C@@]1(C(F)(F)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587380324 DFKOUGAMLSOTER-AWEZNQCLSA-N 313.300 2.500 0 1 DEAF N[C@H](c1nc2ccc(CCO)cc2[nH]1)c1ccc(F)cc1F 587148886 BIWTVPWSSFXRFR-HNNXBMFYSA-N 303.312 2.424 0 1 DEAF NC(=O)c1ccc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c2c1 587156079 LPFFTDKDSCCBHI-GTNSWQLSSA-N 310.332 2.142 0 1 DEAF COC(=O)c1ccc2nc(C3CC4(COC4)C3)[nH]c2c1OC 586915739 HKEBLMPVRSCTOH-UHFFFAOYSA-N 302.330 2.252 0 1 DEAF Cc1cc2c(cc1O)[C@H](c1cn3ccccc3n1)N[C@H](C(=O)O)C2 963489051 HLURGIHXMWVMSB-SUMWQHHRSA-N 323.352 2.037 0 1 DEAF CCOC(=O)/C(=C\CC(=O)C(=O)N(C)C)Sc1ccccc1 169712689 NXXQWRWXEARNPW-SDNWHVSQSA-N 321.398 2.273 0 1 DEAF CC=C1C[C@H]2[C@@H](OCC)Nc3cc(O)c(OC)cc3C(=O)N2C1 2356412767 AMIWECFVSMGDJK-XJKSGUPXSA-N 318.373 2.350 0 1 DEAF O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2 101425785 VRGNMDTYOWQXQC-QPEQYQDCSA-N 323.308 2.060 0 1 DEAF Cc1ccccc1-n1ncc2c3c(c4cccn4c21)C(=O)NC3=O 103254126 BVAHVDHLRJHTPX-UHFFFAOYSA-N 316.320 2.470 0 1 DEAF NCC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1 114346500 HCBIHPMBVAMDAB-OAHLLOKOSA-N 321.384 2.231 0 1 DEAF CC[C@@H]1CCC[C@@H](CC)N1CCCNC(=O)CN1CCCC1=O 27760605 WVKYCMFQXCGLQL-HZPDHXFCSA-N 323.481 2.158 0 1 DEAF CC=C(C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)C(C)C)[C@@H](C1)N2C 2356446576 ADNCMUUXIVQCLS-YJNKXOJESA-N 309.406 2.299 0 1 DEAF COCc1noc(-c2ccc(N(C)C[C@@H]3CCCCO3)nc2)n1 20600233 MWGGGQZQBSGWHF-ZDUSSCGKSA-N 318.377 2.283 0 1 DEAF COc1ccc(-c2cnc3nc(N)nc(OC(C)C)c3n2)cc1 38355699 HLRXXQMCMTVZKE-UHFFFAOYSA-N 311.345 2.465 0 1 DEAF O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)CCNCC2 40952546 BOAOVVFZDJYTIC-UHFFFAOYSA-N 305.374 2.347 0 1 DEAF CC(=O)O[C@@H]1[C@@H](O)[C@H]2C[C@@H](C)C[C@@]34[C@H]2CCCN3CCC[C@H]14 238733774 ZSZTZZJEQFTDFX-UZMUMWHQSA-N 307.434 2.200 0 1 DEAF c1ccc(CN[C@@H]2[C@@H]3[C@H]4C[C@@H]5[C@@H]3C3(OCCO3)[C@H]3[C@H]5[C@@H]4[C@H]32)cc1 261160534 QTKJASAPCAYRLB-GVAPKMJFSA-N 309.409 2.276 0 1 DEAF Cc1ccc([C@]2(C(O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1 587403710 KOSQEIVBJPAVPU-SFHVURJKSA-N 313.353 2.057 0 1 DEAF Nc1ccc(Cc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cn1 587254867 RUMMLFXZKOGHBS-UHFFFAOYSA-N 304.256 2.452 0 1 DEAF CCOC(=O)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593068 BVIQUQSWJMNSKP-BBRMVZONSA-N 314.293 2.286 0 1 DEAF Cc1nc(C)c(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)s1 587013093 ZRKCXYAWGQSKSO-UHFFFAOYSA-N 323.399 2.474 0 1 DEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C=COCC2=O 587618209 SIQBYLWXUMMQDK-QAPCUYQASA-N 324.288 2.206 0 1 DEAF CCCc1cc(CNC(C)=O)ccc1OC[C@H](O)CNC(C)C 169335401 QBKWOWNBIOUEFP-QGZVFWFLSA-N 322.449 2.013 0 1 DEAF O=C(O)c1nn(-c2ccc(Cl)cc2)c2c1C[C@@H](C(=O)O)CC2 169339702 ONBVWWOHFBLDJX-QMMMGPOBSA-N 320.732 2.413 0 1 DEAF CCc1c(-c2ccc(N(C)C)cc2C)[nH]c(=O)c(C(=O)O)c1O 206160773 WEKYBJCJSWXZTG-UHFFFAOYSA-N 316.357 2.383 0 1 DEAF CC(C)(C)OC(=O)CN1C(=O)C[C@H]1CC(=O)c1ccccc1 1865003 OIADQEMDTKMPCS-CYBMUJFWSA-N 303.358 2.202 0 1 DEAF CCn1cc(C2=NO[C@@H](C(=O)NCc3ccccc3)C2)c(C)n1 6804914 GQEVIURRGLCTSH-MRXNPFEDSA-N 312.373 2.021 0 1 DEAF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3[C@@H]3C[C@@]21CO3 26744256 RQPHQRASAXRIEK-ZPNXQJJCSA-N 312.409 2.481 0 1 DEAF CCC(=O)NCCc1c(OCCO)ccc2ccc(OC)cc12 26484514 XBURODYXGIRXES-UHFFFAOYSA-N 317.385 2.288 0 1 DEAF c1ccc(CN[C@@H]2[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]2[C@@H]6C2(OCCO2)[C@H]53)cc1 261160532 QTKJASAPCAYRLB-DPSRMBDESA-N 309.409 2.276 0 1 DEAF CC[C@H](C)Nc1nccc(-c2cnc3sccn3c2=O)n1 299849446 TWRPEHUZEHVJKK-VIFPVBQESA-N 301.375 2.423 0 1 DEAF COc1cccc(N2C(=O)N/C(=C\c3ccc(O)cc3)C2=O)c1 653802214 QCTZJXVCWWRJAX-DHDCSXOGSA-N 310.309 2.498 0 1 DEAF Oc1cccc(CCc2nc3ccc(-n4cnnn4)cc3[nH]2)c1 586896854 ZXVSYYJCTYYHDH-UHFFFAOYSA-N 306.329 2.029 0 1 DEAF Oc1nncc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12 587041962 QQXWIFYBDCGMAC-VXGBXAGGSA-N 313.386 2.005 0 1 DEAF CCOC(=O)c1cnc(NCCc2ccccc2Cl)[nH]c1=O 143597690 GIXNCFZMUREYSD-UHFFFAOYSA-N 321.764 2.255 0 1 DEAF O=C1CCS(=O)(=O)c2ccccc2N1Cc1ccccc1 6806535 KZMADMSHNBBULT-UHFFFAOYSA-N 301.367 2.397 0 1 DEAF O=C(O)CCC(=O)OCCCc1cc2ccccc2c(=O)o1 61969001 DTAVQQNPFCFMLE-UHFFFAOYSA-N 304.298 2.134 0 3 DEAF O=C(CCC(=O)N1CCSc2ncccc21)N1CCCCC1 20388582 JUBWNXFHEMHTAG-UHFFFAOYSA-N 319.430 2.313 0 1 DEAF CCOC(=O)c1s/c(=N\C(=O)Cc2ccccc2)oc1C 1911571499 GUOUFBNFTAOVRV-NXVVXOECSA-N 305.355 2.496 0 1 DEAF CC[C@@H](O)c1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](O)C3 85593595 MACWOJWSUDQSTJ-YMTOWFKASA-N 320.341 2.016 0 1 DEAF biogenic,in-vitro CC[C@]1(C[C@@H]2CCCO2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963506908 GEYJBBVFWWWFJS-SUNYJGFJSA-N 319.401 2.474 0 1 DEAF Cn1cc(C2=NC[C@@]3(CN4CCC3CC4)O2)c2cc(N)ccc21 13451783 GDYCXIQSDLUQBN-SFHVURJKSA-N 310.401 2.002 0 1 DEAF Nc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1 1857552563 ONPAPRJSKUSOBA-UHFFFAOYSA-N 313.376 2.366 0 1 DEAF CS(=O)(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C/C=C\CCCC(=O)O 29545060 UKJKOLWPWUWRND-OARUEPPCSA-N 315.435 2.152 0 1 DEAF CO[C@H]1CC[C@@H](C(=O)Nc2ccc([C@@H]3CNCCO3)cc2)CC1 117719270 RDXXYXXWUBKOSU-XIRDDKMYSA-N 318.417 2.491 0 1 DEAF CC(C)N1CCCC[C@@H](NC(=O)c2c(F)cccc2F)C1=O 199718753 DADBKGXMOJPCHY-CYBMUJFWSA-N 310.344 2.484 0 3 DEAF Cc1c(S(=O)(=O)c2ccccc2)c2cccnc2n1CCN 45291475 WQASJYLZEYFXEX-UHFFFAOYSA-N 315.398 2.136 0 1 DEAF N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1ccccc1Cl 96284066 DYCCNLACBOLAHY-DIOULYMOSA-N 318.808 2.236 0 1 DEAF CCOC(=O)Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587777536 PWCASJPTEXSTEO-UHFFFAOYSA-N 308.647 2.082 0 1 DEAF N[C@@H](Cc1nc2cnnc(O)c2[nH]1)c1cccc2ccccc12 587258581 OCXGBEISQAKPNA-ZDUSSCGKSA-N 305.341 2.454 0 1 DEAF COC(=O)c1ccc2nc(-c3cc(C=O)ccc3OC)[nH]c2n1 587787785 RJPVCPPLMDSJQH-UHFFFAOYSA-N 311.297 2.233 0 1 DEAF O=C(O)c1cnc(Nc2ccc(-c3ccncc3)cc2)[nH]c1=O 143608214 VIUKKXGXPZLNPQ-UHFFFAOYSA-N 308.297 2.274 0 1 DEAF COc1ccc2c(=O)c(/C=C3\SC(=O)NC3=O)coc2c1 1772645051 ZPACOKHTQXQIJJ-WCIBSUBMSA-N 303.295 2.126 0 1 DEAF CC(C)[C@H]1CO[C@]2(C)[C@@H]3CN(Cc4ccccc4)C[C@@H]3C(=O)N12 5811207 UEVPYIDZJWMMTF-DODZYUBVSA-N 314.429 2.348 0 1 DEAF O=C(O)/C=C/c1c(CCC(=O)O)c(O)c2ccccc2c1O 169716731 LMMKYOQWNKCTTN-FNORWQNLSA-N 302.282 2.366 0 1 DEAF C[C@H](NC(=O)COC(=O)c1ccccc1O)[C@H]1C[C@@H]2CC[C@@H]1C2 102482895 WHIOSCOFBHGYBV-KYEXWDHISA-N 317.385 2.490 0 1 DEAF CC(C)Cn1[nH]cc2nc(-c3ccc(OCCO)cc3)nc1-2 103585242 BVBPTUQAEHKWCO-UHFFFAOYSA-N 300.362 2.405 0 1 DEAF OCC[C@@H]1CN(Cc2ccncc2)CCN1Cc1ccsc1 20451484 ZASZYFDYOWOCSE-QGZVFWFLSA-N 317.458 2.212 0 1 DEAF c1cncc(CN2CCOC[C@@H]2c2ncc(-c3ccncc3)[nH]2)c1 2356579110 QOXGIPVDBYHBEQ-QGZVFWFLSA-N 321.384 2.440 0 1 DEAF CC1=C2C(=C3[C@H](O)CC[C@H](C)[C@@]3(C)[C@@H]2OC(=O)C(C)C)OC1=O 2356759748 UHJXSDSJFWKWKI-AXIHVLTASA-N 320.385 2.492 0 1 DEAF CCCn1c(=O)c2[nH]c(-c3ccco3)c(O)c2n(CCC)c1=O 40846465 IEMVGGNVOHLMQP-UHFFFAOYSA-N 317.345 2.277 0 1 DEAF CCCc1c(O)ccc2c1O[C@H](CO[C@H]1CCOC1)CC2=O 587486604 LYOMPRFCXYACDQ-RYUDHWBXSA-N 306.358 2.484 0 1 DEAF Cc1nccc2[nH]c(CNC(=O)[C@H](C)Oc3ccccc3)nc12 587223776 GANGSUALSUJWGK-LBPRGKRZSA-N 310.357 2.350 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)nc(N(C)C)n1)O2 587387335 PASJWOQDQPAIJY-OAHLLOKOSA-N 312.373 2.448 0 1 DEAF Cc1sc2c(c1C)CCN[C@@]2(c1ccccn1)c1nc[nH]n1 963035164 ZSSFUIGYQJPDDK-MRXNPFEDSA-N 311.414 2.316 0 1 DEAF CCCN(CCOC)c1ccc2[nH]c(=O)c(C(C)C)nc2n1 2497999 RBDPLXICTXYAOP-UHFFFAOYSA-N 304.394 2.304 0 1 DEAF CCCCCCC1=NOC[C@]1(C)C(=O)N1CC[C@@H](NC(C)=O)C1 4216309 QADTYKXYJQAMRQ-PBHICJAKSA-N 323.437 2.086 0 1 DEAF Cc1nc2nc(NCc3cc(F)cc(F)c3)nn2c(O)c1C 100695405 YJGSYLGALJIEOG-UHFFFAOYSA-N 305.288 2.337 0 1 DEAF C[C@@]12CC3(O)CC([C@H](N)C(=O)N4CC[C@@H]5C[C@@H]54)(C1)C[C@@](C)(C3)C2 101154719 QNONXPOCVUEATM-HXKJEBRNSA-N 318.461 2.046 0 1 DEAF C/C=C1/C(=O)N2C(C(=O)O)=C3[C@@H](OCCCC)CCC[C@@H]3[C@H]12 28710919 ZZWPJCNMJSBJDZ-GNURROEBSA-N 305.374 2.481 0 1 DEAF CCCn1ccc2cc(N3CCNCC3)cc(Cl)c2c1=O 66065890 CUUNWVLVCLBFMU-UHFFFAOYSA-N 305.809 2.475 0 1 DEAF O=C/C(Br)=C/Nc1cnc(Br)cn1 72266385 GPNUXVUGPRTAIP-KTAJNNJTSA-N 306.945 2.086 0 1 DEAF O=C(c1csc(Nc2ccccc2)n1)N1CCCNCC1 82086363 LFQCXPFIPKJFNG-UHFFFAOYSA-N 302.403 2.322 0 1 DEAF Cc1cnc(N2CCCN(C)CC2)nc1NCCCOC(C)C 82202192 BCNAGDSQOYCILR-UHFFFAOYSA-N 321.469 2.154 0 1 DEAF Fc1cccc(F)c1O[C@@H](c1ccccn1)[C@@H]1CNCCO1 40918242 QIVITPMRYRPJPE-HOCLYGCPSA-N 306.312 2.468 0 1 DEAF CNS(=O)(=O)c1cccc(Nc2cc[nH]c3nccc2-3)c1 473122482 SGIQSUHQCZPFER-UHFFFAOYSA-N 302.359 2.166 0 1 DEAF COc1cc2c3c(c1)O[C@](c1nccn1C)(C1CC1)[C@@H](C2)C3=O 587429767 CRPLQQNVSYXOSN-SCLBCKFNSA-N 310.353 2.482 0 1 DEAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(O)cc2[nH]1 587226262 XTWSIIHUHBXHCF-LLVKDONJSA-N 311.341 2.352 0 1 DEAF N[C@@H](Cc1ccccc1Cl)c1nc2c(O)nc(S)nc2[nH]1 587059695 URJPESCOHZMDNJ-QMMMGPOBSA-N 321.793 2.243 0 1 DEAF C/C=C1/CN2[C@H]3C[C@@H]1[C@@H]1[C@@H]2C[C@]2(c4ccccc4N(C)[C@H]32)[C@@H]1O 4102320 VBEQZFNVRMPLSM-FOLLWCTRSA-N 308.425 2.156 0 1 DEAF N[C@@H](Cc1ccccc1)[PH](O)(O)C(=O)CCc1ccccc1 169719846 CLJNISIKXYCUDX-MRXNPFEDSA-N 319.341 2.238 0 1 DEAF CN(Cc1cc(-c2ccccc2)on1)C(=O)C=C1CCN(C#N)C1 1857554960 BIQWNFIYLGZZIW-UHFFFAOYSA-N 322.368 2.413 0 1 DEAF NC(=O)N(O)C[C@@H]1COc2cc(Oc3ccccc3)ccc2O1 3779442 LFCZUZLWXCNZAD-CYBMUJFWSA-N 316.313 2.389 0 1 DEAF COc1ccc(NC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)cc1 4979677 QSUBLOSXEHSKHX-XUJVJEKNSA-N 301.342 2.389 0 1 DEAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@H](C)CC)[C@@H]12 2356412079 HCWYTYBGRVJHCP-WQVCFCJDSA-N 321.417 2.468 0 1 DEAF CSc1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)cc1 28863981 WFWBHLDSJNOGFB-LOWDOPEQSA-N 307.371 2.225 0 1 DEAF CC(C)n1nc(C(=O)NC2CCN(C)CC2)c2ccccc21 29568769 MBLFSWCUICZANV-UHFFFAOYSA-N 300.406 2.441 0 1 DEAF CCCCC[C@@H]1O[C@H](C[C@@H]2OCc3c(O)cccc32)[C@@H](O)[C@@H]1O 2356512848 HATQJIUAKKJSOC-QXDIGNSFSA-N 322.401 2.423 0 1 DEAF Cc1ccc(Cl)cc1-c1cnc(C(=O)NCC(=O)O)c(O)c1 117535007 XFZFCHHQSHMUBB-UHFFFAOYSA-N 320.732 2.230 0 1 DEAF COc1ccccc1[C@H](c1ccns1)N1CCN(C)CC1 28249720 TXYKRPLJDTXRCQ-MRXNPFEDSA-N 303.431 2.489 0 1 DEAF CC[C@@H](C)[C@H](CO)NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1 2356567261 NNSXLDBLULEPIJ-MFKMUULPSA-N 320.389 2.322 0 1 DEAF CC(=O)N[C@@H]1CSCON2CCc3c([nH]c4ccccc34)[C@H]12 2356797865 ONUHVJOEDKXNBI-ZBFHGGJFSA-N 317.414 2.208 0 1 DEAF CCCc1cnc(N)c(CNC(=S)Nc2ccccc2)n1 71281821 NMTJJQDRWWVJTO-UHFFFAOYSA-N 301.419 2.498 0 1 DEAF CC(C)n1c(=O)c(NCC2CCCCC2)c2n(c1=O)CCN2 82204691 HCCUPIYVDLFGPE-UHFFFAOYSA-N 306.410 2.009 0 1 DEAF O=c1[nH]c(=S)[nH]c2nc(-c3ccc(Cl)c(Cl)c3)nn12 96282939 HEEUTQZCYUHGBE-UHFFFAOYSA-N 314.157 2.449 0 1 DEAF O=c1c2ccccc2nc2n1C[C@@H](O)c1c-2[nH]c2cc(O)ccc12 95099646 IJFCWEFXJAPTFN-CQSZACIVSA-N 319.320 2.297 0 1 DEAF biogenic,in-vitro Oc1nc(O)c2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2n1 587949784 BSDYDHGBEQDMOD-UHFFFAOYSA-N 316.361 2.250 0 1 DEAF CCOC(=O)c1c[nH]nc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587395442 DBUQIHVJKPQSBX-ZDUSSCGKSA-N 315.329 2.184 0 1 DEAF COC(=O)C12CC([C@H]3NCCc4c3c(C(C)C)nn4C)(C1)C2 962903384 AJTYMOJUXAHBGI-OOHWJJMZSA-N 303.406 2.074 0 1 DEAF CN(C)[C@H]1CCCC[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962904127 BXDVGVKLJDOPKU-ZOBUZTSGSA-N 306.381 2.124 0 1 DEAF C[C@@H](CN(C)C)NC(=O)[C@@]1(C)CON=C1c1cccc(Cl)c1 772035 VQWZZIWGJQGPLW-ZBEGNZNMSA-N 323.824 2.147 0 1 DEAF COc1ccc2c3c1OC[C@H]1CC[C@]4(O)[C@H](C2)N(C)CC[C@@]34C1 101199615 WCHVRHWSNGPAMH-SRRFXAJZSA-N 315.413 2.117 0 1 DEAF CO[C@H]1OC[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@]132 100777203 VFJHHENNFQFTOV-ZGFJPVJZSA-N 324.417 2.114 0 1 DEAF endogenous,in-man CCC(=O)N1CC[C@](C)(C(=O)Nc2ccc(OC)c(OC)c2)C1 61896755 YZNJHYCDVVVFCY-KRWDZBQOSA-N 320.389 2.291 0 3 DEAF CN(C)[C]1C=CC(c2noc([C@@H]3CCCN3C3CCC3)n2)=CN1 2356818517 OBHVSTKFIDEATL-AWEZNQCLSA-N 314.413 2.310 0 1 DEAF N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)O)Cc1ccccc1 98209328 SVTKCQQHQNLSOX-MSOLQXFVSA-N 312.413 2.232 0 1 DEAF in-vitro O=S(=O)(c1ccc(F)cc1)N1CCN[C@H](c2ccccc2)C1 299865359 NNEZRAYQLFJAPU-INIZCTEOSA-N 320.389 2.161 0 1 DEAF CCCc1c(O)ccc2c1O[C@H](c1cnn(CCO)c1)CC2=O 587474062 ABAQGLBUMLKNQE-INIZCTEOSA-N 316.357 2.240 0 1 DEAF CNC(=O)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988609 OCEVVBMKSNYOHU-UHFFFAOYSA-N 318.332 2.440 0 1 DEAF NC(=O)c1cccc2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c12 587154408 FEAYYEZKVCAOCZ-DIFFPNOSSA-N 310.332 2.142 0 1 DEAF COC(=O)[C@@H]1C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1(C)C 587442822 MEFFQXROBHDKKP-FTLABTOESA-N 316.353 2.401 0 1 DEAF O=C1C[C@]2(CCCS(=O)(=O)C2)Oc2c1ccc1c2CCCC1 587531436 KEMBFOHXZVDWTN-KRWDZBQOSA-N 320.410 2.478 0 1 DEAF COc1ncnc(OC)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587394127 CSKWNXZEPXXHHJ-GFCCVEGCSA-N 315.329 2.091 0 1 DEAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ncc[nH]c-4n3)cc2N1 587124600 NCWSRUJJLFJHOE-SVRRBLITSA-N 323.282 2.476 0 1 DEAF O=C1Nc2ncccc2[C@@]12c1c(F)cccc1C[C@@H]1CCCN12 963108335 OTQQGVIVIRAZNQ-KPZWWZAWSA-N 309.344 2.437 0 1 DEAF C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1ncnn1 1772621513 JYGUFOLCVXIULI-ZDUSSCGKSA-N 308.341 2.377 0 1 DEAF CC(C)c1nnc2n1CCN(Cc1ccc3c(c1)OCO3)CC2 11872079 VEFIFAHXIAPRQR-UHFFFAOYSA-N 314.389 2.189 0 1 DEAF NCCCNCCCC1CCC(CCCNCCCN)CC1 13650027 ZHXFLCBIRNONLC-UHFFFAOYSA-N 312.546 2.230 0 1 DEAF COc1ccc2[nH]c3c(c2c1)CC(=O)N1CCC[C@@H](C[C@H]3O)C1 1654394 ADHUSIZSJQFHMD-MEDUHNTESA-N 314.385 2.395 0 1 DEAF COc1ccc(OC)c(C[C@@H]2CCc3nc(N)nc(N)c3C2)c1 1654816 YGCBRLOKQASAIE-JTQLQIEISA-N 314.389 2.006 0 1 DEAF CC(=O)O[C@@H]1C(=O)C(C)(C)Oc2ccc3ccc(=O)oc3c21 2356309535 PUCOVMFQMXPRFW-AWEZNQCLSA-N 302.282 2.137 0 1 DEAF COc1ccc(CCNC(=O)C=Cc2ccc(O)cc2)cc1O 2356406186 PHNBGJLGZKCDBG-UHFFFAOYSA-N 313.353 2.479 0 1 DEAF O=C1C2CCN(CC2)C12COC(CCc1ccccc1)OC2 28570666 GBQYALUBEGCUKA-UHFFFAOYSA-N 301.386 2.026 0 1 DEAF CCOC(=O)[C@@]1(C)CCCN1C(=O)c1ccc(N(C)C)cc1 61907741 RVVSELDPGIXUPX-QGZVFWFLSA-N 304.390 2.310 0 3 DEAF CCCC(=O)N1CC[C@@]1(C)C(=O)Nc1ccc2c(c1)OCCO2 61895364 OGOCITAAZYEJHN-KRWDZBQOSA-N 318.373 2.187 0 3 DEAF COc1cc(CCC(=O)CC(=O)CCC[C@@H](C)O)ccc1O 2356716158 DWISDGPYRHJTPX-GFCCVEGCSA-N 308.374 2.413 0 1 DEAF CNC(=N)NC[C@]1(C)[C@@H]2CC[C@@H](C)[C@]13CCC(C(=O)O)=C3C2 85549109 DYLVCTZZPZCBMA-KWAZRSOSSA-N 305.422 2.348 0 1 DEAF biogenic,in-vitro CN(CC(N)=O)C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085745 ZNTRIRZHTGJDJQ-UHFFFAOYSA-N 309.325 2.052 0 1 DEAF Cn1cccc1C(=O)N1CCN(CC2CC2)c2ncccc2C1 96087202 VQOSBXIXLWKOBV-UHFFFAOYSA-N 310.401 2.293 0 1 DEAF O=C1CCCCC(=O)[C@H](O)C[C@H](COCc2ccccc2)O1 95567998 DQLKFNPYPDOONA-GDBMZVCRSA-N 306.358 2.009 0 3 DEAF COC(=O)c1c(C(F)(F)F)[n+](=O)c2ccc(Cl)cc2n1O 377845651 GBSKNFXKFULUQJ-UHFFFAOYSA-N 323.634 2.252 0 1 DEAF COc1ccc(Cc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c(F)c1 587148888 MBVUTUURJQKQAP-UHFFFAOYSA-N 307.716 2.109 0 1 DEAF CCOC(=O)Cc1ccc2nc([C@H](NC)c3cccnc3)[nH]c2c1 587227303 YCOKOQXFJGVPHK-QGZVFWFLSA-N 324.384 2.372 0 1 DEAF CCO[C@@H](C)c1nc(C)c(-c2nc3c(N)ncnc3[nH]2)s1 587014728 PGDBZQGOKHPCMK-ZETCQYMHSA-N 304.379 2.465 0 1 DEAF NS(=O)(=O)c1ccc2nc(-c3ccc(O)cc3Cl)[nH]c2c1 587054188 MOMIYDSUPBRHLD-UHFFFAOYSA-N 323.761 2.236 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@@H]2[C@H]3C[C@H]4[C@H]2C(=O)[C@@H]2[C@H]4[C@H]3[C@H]21 587407924 LXFNVVBZTPGUNE-NLPPOVETSA-N 321.376 2.238 0 1 DEAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(F)cnc2[nH]1 586961863 MIMMRQJGBOQSDJ-RXMQYKEDSA-N 306.326 2.028 0 1 DEAF COc1cc2c3c(c1)O[C@H]([C@H]1NC=Cn4cccc41)[C@@H](C2)C3=O 587436234 ORTPHJDXKBLTNN-IWEFOYFVSA-N 308.337 2.385 0 1 DEAF CN(C)c1ccc(-c2[nH]c(=O)c(C(=O)O)c(O)c2C2CC2)cc1 206158385 MCBOTVXJJOHJOD-UHFFFAOYSA-N 314.341 2.389 0 1 DEAF C[C@@H]1CN(C#N)C[C@H]1NC(=O)c1ncc(-c2ccccc2)s1 1857607018 WBTJZINHZXMKFB-DGCLKSJQSA-N 312.398 2.341 0 1 DEAF COCCNc1nc(NC(=O)C(C)C)nc2c1ncn2C(C)C 28642341 JCFUMWNNEHVMBX-UHFFFAOYSA-N 320.397 2.060 0 1 DEAF Nc1nc(N2CCOCC2)c2sc(-c3ccccc3)nc2n1 66258983 GQCRCHQLYBMZCD-UHFFFAOYSA-N 313.386 2.172 0 1 DEAF CCCN(CCC)CCNc1n[n+](=O)c2ccc(C)cc2n1O 28867074 LFKSUIUNQDHQEB-UHFFFAOYSA-N 320.417 2.030 0 1 DEAF Cn1c(=O)c2c(c3ccc(-c4ccccc4)cc3n2C)n(C)c1=O 95595210 ZVINNUFOTVTAHD-UHFFFAOYSA-N 319.364 2.396 0 1 DEAF CN(c1cnc2nc(N)nc(N)c2c1)c1cc(F)ccc1F 96269958 WXYWNFGIXCPAJG-UHFFFAOYSA-N 302.288 2.235 0 1 DEAF CCOC(=O)[C@@H]1CSC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587416007 ZZUABBRFGYIPEM-ZBEGNZNMSA-N 321.398 2.207 0 1 DEAF CCOC(=O)[C@H]1CSC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587416004 ZZUABBRFGYIPEM-BDJLRTHQSA-N 321.398 2.207 0 1 DEAF Cc1cncc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc12 586951139 VAGNRLUNJKMDQF-UHFFFAOYSA-N 302.359 2.305 0 1 DEAF COc1cc(-c2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)ncn1 587650761 COCFFGQVEKFKON-UHFFFAOYSA-N 317.370 2.345 0 1 DEAF Nc1cc(F)c(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1N 587136692 IWFFZXAUZLGPCD-UHFFFAOYSA-N 300.293 2.305 0 1 DEAF COC(=O)c1ccc2nc(-c3nc(Cl)cnc3N)[nH]c2c1 587088496 YAOIVDXEQABHKY-UHFFFAOYSA-N 303.709 2.042 0 1 DEAF Nc1nccc2nc(-c3ncc(Br)cc3F)[nH]c12 587157440 LTMOQFRLDDEKRN-UHFFFAOYSA-N 308.114 2.504 0 1 DEAF CCOC(=O)[C@H](O)[C@H](C)[C@]1(C)NCCc2cc(C)c(F)cc21 962296390 GHGZCGWSLCEKMC-CXMBCZLWSA-N 309.381 2.055 0 1 DEAF Cc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cnc1F 962923591 RHTMRXLXHFCMMS-KBPBESRZSA-N 304.296 2.357 0 1 DEAF C1=NN2C(c3ccccc3)=NO[C@@H]2[C@@H]2C(c3ccccc3)=NO[C@H]12 5923907 WOACHLMQEODUGR-RVKKMQEKSA-N 318.336 2.425 0 1 DEAF CN1C(=O)c2[nH]c(CC3CCCC3)nc2N2C1=N[C@@H]1CCC[C@@H]12 13763685 ICHOZXKLZAXFTB-NEPJUHHUSA-N 313.405 2.325 0 1 DEAF CC[C@@H](C(=O)NS(C)(=O)=O)c1ccc2cc(OC)ccc2c1 1857548146 SALVNLDAWIOZGL-OAHLLOKOSA-N 321.398 2.418 0 1 DEAF CN1[C@H]2CC[C@H]1CC(OC(=O)n1c(=O)[nH]c3ccc(F)cc31)C2 100649611 ZTIQUYUTAZNUAN-QWRGUYRKSA-N 319.336 2.079 0 1 DEAF Cc1nn2ccccc2c1C(=O)NC1C[C@H]2CCC[C@H](C1)N2C 100052044 DDXNCRLHYFCOJD-HUUCEWRRSA-N 312.417 2.388 0 1 DEAF COc1ccccc1OC[C@H]1SCCN1C(=O)CSC 27560053 GMVKKBDHESPYRR-CQSZACIVSA-N 313.444 2.339 0 1 DEAF COc1cccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c1 42921949 RNQZPFNUQSPEKT-UHFFFAOYSA-N 315.281 2.143 0 1 DEAF C/C=C1/CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1CCO 146739331 SOADQSVWKXRWGG-OBFHQAHISA-N 312.413 2.299 0 1 DEAF COc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 653784844 GUHMJKPMFNHUCM-UHFFFAOYSA-N 323.370 2.027 0 1 DEAF CCCc1c(O)ccc2c1O[C@@H](CO[C@@H]1CCOC1)CC2=O 587486606 LYOMPRFCXYACDQ-VXGBXAGGSA-N 306.358 2.484 0 1 DEAF Cc1cc(Br)c2[nH]c(C[C@@H](O)CC(=O)O)nc2c1 586887068 DKJMTHYEVFANSF-SSDOTTSWSA-N 313.151 2.012 0 1 DEAF CC[C@H]1OC=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587455140 JQEJQUFVWBLQDL-QFSBIZTOSA-N 300.310 2.073 0 1 DEAF CC[C@@H](Oc1ccccc1F)c1nc2c(O)nc(N)nc2[nH]1 587156228 QUQVWSCDOFKIDC-MRVPVSSYSA-N 303.297 2.310 0 1 DEAF CC[C@@](C)(O)/C=C/[C@H](NC(=O)OCc1ccccc1)C(=O)OC 148188740 REWHYTQTQVFOAZ-AHBXJISOSA-N 321.373 2.172 0 1 DEAF CC1(C)C(=O)c2ccc(F)cc2[C@@H](n2ccccc2=O)[C@@H]1O 13832205 SXHNNOOBSZROTI-ZBFHGGJFSA-N 301.317 2.160 0 1 DEAF Cc1ccn2c(=O)cc(CSc3nc(C)cc(O)n3)nc2c1 1857602311 YGSUSFXGJBQBHE-UHFFFAOYSA-N 314.370 2.099 0 1 DEAF CCN(C1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1)c1cc(C)cc(C)c1 6803649 VPDVZCXEOINTKF-KGLIPLIRSA-N 324.471 2.398 0 1 DEAF CO[C@@H]1COCCN(C(=O)c2cc(C)oc2C(F)(F)F)C1 2356287725 OUFHYMLIFDQXFH-VIFPVBQESA-N 307.268 2.094 0 1 DEAF CC(C)C[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100387363 MKHRSWUWOZIJNE-ZDUSSCGKSA-N 317.389 2.485 0 1 DEAF endogenous,in-vitro CCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3)cc1 100582765 IQZRJPNCVYHDEE-KBPBESRZSA-N 317.389 2.268 0 1 DEAF CCC(=O)N1CC[C@@]1(C)C(=O)NCc1ccc(SC)cc1 61903757 DXBJFYZAOVRNSB-INIZCTEOSA-N 306.431 2.426 0 3 DEAF C[C@@H](O)Cn1cnc2c3cccnc3n(-c3ccccc3)c(=O)c21 26728454 HPWGTOWNNHWDPB-GFCCVEGCSA-N 320.352 2.116 0 1 DEAF CCOC(=O)c1sc(NC(=O)[C@H](C)N(CC)CC)nc1C 84653196 OVGAXFCSBSFGNM-JTQLQIEISA-N 313.423 2.297 0 1 DEAF COC1=C2C[C@@H](C(C)(C)O)O[C@H]2N(C)c2c(OC)cccc21 2356811078 BDUXTIXPIIMLHH-XJKSGUPXSA-N 305.374 2.388 0 1 DEAF COc1c2c(c(OC)c3ccccc13)[C@H](O)[C@@H](C(C)(C)O)O2 9162 ZIFQTGAHILVMCO-LRDDRELGSA-N 304.342 2.422 0 1 DEAF biogenic O=C(O)c1cn(Cc2cc(O)cc(O)c2)c2ccccc2c1=O 1911581957 RKXCJSACQLPSGJ-UHFFFAOYSA-N 311.293 2.159 0 1 DEAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)[C@@H]2CCCO2)n1 221307441 MLZGJRWEZJAROF-UPJWGTAASA-N 320.393 2.437 0 1 DEAF COc1cccc(-c2cn(CC(=O)NCc3ccccc3)nn2)c1 473151263 OUDRIKUGNAITDB-UHFFFAOYSA-N 322.368 2.270 0 1 DEAF C[C@@H]1CCCc2c1nc1ncn(N)c(=N)c1c2-c1cccn1C 299858541 DRVBKKNZSHUSPC-SNVBAGLBSA-N 308.389 2.070 0 1 DEAF COC(=O)CC[C@H](N)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587260192 SLUZRLPOXORLHL-LURJTMIESA-N 303.696 2.448 0 1 DEAF O=C(OCc1cn(Cc2c(F)cccc2F)nn1)N1CCCC1 203463266 XMOLBBBKBILIAT-UHFFFAOYSA-N 322.315 2.337 0 3 DEAF O=C(O)C(=O)Nc1nc(-c2conc2-c2ccccc2)cs1 27657518 LXKLUJBLFRWQSS-UHFFFAOYSA-N 315.310 2.488 0 1 DEAF Cc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)c2ccccc2)cc1 2356286664 KUALOQDEAMDNIC-XSLAGTTESA-N 311.381 2.003 0 1 DEAF COC(=O)Nc1nc(N)c2c(n1)N[C@@H](C)C(c1ccccc1)=N2 101345335 BFIDISXKOAVSEY-QMMMGPOBSA-N 312.333 2.172 0 1 DEAF NCCOc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1 28135787 TUPHMXYRZJTOMA-UHFFFAOYSA-N 316.382 2.216 0 1 DEAF CN1[C@H]2CC[C@H]1CC(n1nnc3ccc(Cl)cc3c1=O)C2 102215573 FCMQXNMRBYNKHC-QWRGUYRKSA-N 304.781 2.243 0 1 DEAF COc1cc(OC)c2c(c1O)O[C@@H](c1ccccc1)[C@@H](O)C2=O 2356660617 JJZWXZHIIUVDTN-HOTGVXAUSA-N 316.309 2.087 0 1 DEAF COC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc(C)cc2)n1 82073412 LUQNRHCEVQZIHL-CQSZACIVSA-N 314.341 2.428 0 1 DEAF COc1ccc(/C=C/C(=O)NC[C@@H](O)c2ccc(N)cc2)cc1 98083312 WGTPXKYBIRCTFA-DPTHPHEISA-N 312.369 2.140 0 1 DEAF COCCNS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1C 95580189 YEJMUBAWJLSIGV-UHFFFAOYSA-N 324.402 2.192 0 1 DEAF Cc1cc(Nc2nc(-c3cn[nH]c3)nc3c2COC3(C)C)n[nH]1 653706009 LJBBRTULKIXLKU-UHFFFAOYSA-N 311.349 2.407 0 1 DEAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(O)C2)N1 587830162 BOZPVSGVGCUPRU-AQUGYRSOSA-N 300.171 2.472 0 1 DEAF Nc1ncccc1Cc1nc2cc(Br)ncc2[nH]1 587254539 LVEAVUZUNJOQKY-UHFFFAOYSA-N 304.151 2.288 0 1 DEAF NC(=O)c1c(F)ccc(OCC(=O)Nc2ccccc2)c1F 1772581103 IHRYLRIRCRLCIR-UHFFFAOYSA-N 306.268 2.081 0 1 DEAF COc1cc(N)c(Cl)cc1C(=O)O[C@@H]1CN2CCC1CC2 13761086 HBNLYLTXNASDDE-CQSZACIVSA-N 310.781 2.182 0 1 DEAF CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CCC1 25918 IYANXPKCSGLCRO-UHFFFAOYSA-N 305.812 2.404 0 1 DEAF COC(=O)c1ccc2c(c1)NC(=O)[C@H](N1CCCCC1)S2 216610 VBQCZZTXBGVUNM-CQSZACIVSA-N 306.387 2.329 0 3 DEAF O=C(O)C1=C[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)ON1 3125540 OJZRPTDKDDWBKI-LURJTMIESA-N 323.658 2.038 0 1 DEAF NC(=O)c1c(F)ccc(OC[C@@H]2COc3ccccc3O2)c1F 118619430 ONWRRYZENLWHFH-VIFPVBQESA-N 321.279 2.283 0 1 DEAF Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCOCC1 100668712 CLBYMEHHRUIOGC-UHFFFAOYSA-N 301.325 2.027 0 1 DEAF CC=C1CN2[C@H]3C[C@@]4(Nc5ccccc5C4=O)[C@H]2C[C@H]1[C@H]3CO 2356564343 LQTOLYYQLWIGMJ-PVTMFURFSA-N 310.397 2.065 0 1 DEAF CC(C)(CNc1nncc(-c2ccccc2)n1)N1CCOCC1 39500459 SZNOYTBRTXWHPT-UHFFFAOYSA-N 313.405 2.061 0 1 DEAF Cc1nccc2[nH]c(CS(=O)(=O)NC3CCC(C)CC3)nc12 586952063 BCAIYTJIRXRGOW-UHFFFAOYSA-N 322.434 2.264 0 1 DEAF O=[S@@](Cc1nc2cc(Br)ncc2[nH]1)CC1CC1 586960636 XADNHIWRTOXXBV-QGZVFWFLSA-N 314.208 2.379 0 1 DEAF Sc1nc(S)c2nc([C@@H]3COc4ccccc4O3)[nH]c2n1 586918064 ISNWZRQRQOWZHF-QMMMGPOBSA-N 318.383 2.443 0 1 DEAF COc1ccc(/C=C\Cc2nc3cnnc(O)c3[nH]2)c(OC)c1 587929357 NYLCKTIGGWKVCA-ARJAWSKDSA-N 312.329 2.332 0 1 DEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn[nH]2)N1 587796640 QUNKMCLKMYCNIF-QTTZVWFDSA-N 311.158 2.330 0 1 DEAF COC(=O)c1cc(Cl)c2[nH]c(C3(O)CCOCC3)nc2c1 586914287 YWXOWPNFEXNXMR-UHFFFAOYSA-N 310.737 2.001 0 1 DEAF CC(C)[C@@H](C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 13524671 YCORWOKIDPQHKY-MRVPVSSYSA-N 301.799 2.444 0 1 DEAF COC[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(F)c1F)NC(=N)S2 1857548068 QKUCFMDSBNRPEF-ZLKJLUDKSA-N 313.373 2.438 0 1 DEAF Cc1cc(C)n2nc(CC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)nc2n1 4078530 RIJPKCPIJWRPGM-SWHYSGLUSA-N 315.421 2.225 0 1 DEAF Cn1c(N)nc(CCc2cccc(-c3cccnc3)c2)cc1=O 28826890 JKPVKTCZXDPUPX-UHFFFAOYSA-N 306.369 2.210 0 1 DEAF COC(=O)c1cc2c(n(Cc3ccccc3)c1=O)CCCC2=O 61942752 BHVZPYRQWPSOIT-UHFFFAOYSA-N 311.337 2.202 0 3 DEAF CCOC(=O)c1cnc(CN(C)C)c2cc(OC)c(OC)cc12 29321105 WLVPDQOOSPCTLT-UHFFFAOYSA-N 318.373 2.490 0 1 DEAF CCCC(=O)N1CC[C@@]1(C)C(=O)Nc1cc(OC)ccc1OC 61927906 WNKZIYCKMIMSKU-KRWDZBQOSA-N 320.389 2.433 0 3 DEAF NS(=O)(=O)c1cnccc1Oc1cccc2cccnc12 49808526 YEXUPIWQHCCQQA-UHFFFAOYSA-N 301.327 2.070 0 1 DEAF in-vivo CC(C)n1c(=O)c(NCC2CCCCC2)c2n(c1=O)C[C@H](C)N2 82207144 BCYIXQDUSCIVCV-LBPRGKRZSA-N 320.437 2.397 0 1 DEAF CC(C)(O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)ccc1-2 220009921 HGMVVOFSLDXMIT-UHFFFAOYSA-N 315.348 2.448 0 1 DEAF CC(=O)O[C@@H]1[C@H]2[C@@](C)(O)CCC[C@]2(C)C[C@@H]2OC(=O)[C@H](C)[C@H]21 238756226 GGEHGIPZDUKHHM-SLAVJGMJSA-N 310.390 2.057 0 1 DEAF NC(=O)c1nnc2c3ccccc3c(Oc3cccc(F)c3)nn12 653721418 RONLLIJFTLMPEJ-UHFFFAOYSA-N 323.287 2.308 0 1 DEAF CCNC(=O)C1=C(OC(C)C)c2cc(OC)ccc2S1=O 13603791 IIJFJFWZLFJPIT-UHFFFAOYSA-N 309.387 2.046 0 1 DEAF Cn1cccc1C(=O)N1CCC2(CC1)CN(c1ccncc1)C2 3955818 PKIUKTCBYHKBPD-UHFFFAOYSA-N 310.401 2.163 0 1 DEAF O=C(NC1CCCC1)c1nnc(-c2ccc3c(c2)OCO3)o1 6840066 IVXLWOPZPWISEH-UHFFFAOYSA-N 301.302 2.138 0 1 DEAF C/C=C/CCCCC(=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)OC 199577345 DOXJLUOLFLRQHW-CTXXGXLOSA-N 309.406 2.492 0 1 DEAF CC(C)CC(=O)c1c(O)cc(O)c(C(=O)CCCC(=O)O)c1O 40933511 VJWJDUFPZVURQG-UHFFFAOYSA-N 324.329 2.470 0 1 DEAF Cc1ccc2snc(NC(=O)[C@H](C)N3CCOCC3)c2c1 40980704 VSOXOBFAMXGAAL-NSHDSACASA-N 305.403 2.264 0 1 DEAF C/C=C1/CN2[C@H]3C[C@]4(Nc5ccccc5C4=O)[C@@H]2C[C@H]1[C@H]3CO 299824702 LQTOLYYQLWIGMJ-BXYMZMMNSA-N 310.397 2.065 0 1 DEAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cnnc(O)c2[nH]1 586917335 SJKGJDVIDKWJQG-PIGZYNQJSA-N 324.340 2.275 0 1 DEAF Cn1nc(C(F)(F)F)cc1-c1nc2nc(Cl)c[nH]c-2n1 587116690 BMOWFBAQHZSMPR-UHFFFAOYSA-N 302.647 2.377 0 1 DEAF Oc1nc(S)nc2[nH]c(C[C@H]3OCCc4ccsc43)nc12 587034046 CEWQZPUKNBRUNS-SSDOTTSWSA-N 320.399 2.265 0 1 DEAF COc1ccc(-c2nc3nc(O)nc(O)c3cc2C)c(OC)c1 587560067 WGERBYHUSJUDGW-UHFFFAOYSA-N 313.313 2.429 0 1 DEAF Cn1nnc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1C(F)F 587128292 IUOVLNPXUXBBEI-UHFFFAOYSA-N 307.260 2.067 0 1 DEAF CC[C@]1([C@@H](F)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421332 JUMZHNFPWBXXAT-OOVXXXAESA-N 308.305 2.103 0 1 DEAF COC(=O)c1cc2nc(-c3cc(N)nc4ccccc34)[nH]c2cn1 587253810 LJYLMKPIQNIZIS-UHFFFAOYSA-N 319.324 2.542 0 1 DEAF Nc1ccc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cn1 962728234 DCZWQVSXNXPRSQ-GXTWGEPZSA-N 321.302 2.399 0 1 DEAF COc1cccc([C@]2(C)NCCc3nc4ccccn4c32)c1N 962989215 ZJVHWWMWIADBHI-SFHVURJKSA-N 308.385 2.334 0 1 DEAF CCn1[nH]cc2nc(-c3cc(OC)c(OC)cc3OC)nc1-2 142874602 OMTRSXZXTNOPRX-UHFFFAOYSA-N 302.334 2.424 0 1 DEAF NC(=O)c1c(F)ccc(OCC(=O)Oc2ccccc2)c1F 1772639724 KRIXGJLHKVMKDW-UHFFFAOYSA-N 307.252 2.048 0 1 DEAF CC[C@H]1CN(S(C)(=O)=O)CC[C@H]1CC(=O)Nc1ccccc1 5414045 BVRAVOPGZPJGHC-KBPBESRZSA-N 324.446 2.323 0 1 DEAF biogenic Cc1nn(C)c2c1c(=O)c1cc(Br)ccc1n2O 14959809 JNKFWJRBBZEFRP-UHFFFAOYSA-N 308.135 2.196 0 1 DEAF CC1=NC(=O)N[C@@H](c2cccnc2)[C@H]1C(=O)OC1CCCC1 169719541 CSSVGBURRYHNRX-KBPBESRZSA-N 301.346 2.409 0 1 DEAF COc1cc2c(c(OC)c1)-c1cc(=O)c(C(=O)O)cn1[C@@H](C)C2 1857771838 FLXYYYFPLBTXPP-VIFPVBQESA-N 315.325 2.348 0 1 DEAF O=C1OC[C@@H](Cc2cc(O)ccc2O)[C@@H]1Cc1cccc(O)c1 2356305144 OUWRXHXCIKQNEC-CJNGLKHVSA-N 314.337 2.378 0 1 DEAF COc1ccc(C)cc1NCc1cnc2nc(N)nc(N)c2c1C 3815015 CBEJYUZNCXVSSY-UHFFFAOYSA-N 324.388 2.427 0 1 DEAF COC(=O)[C@H](CC(C)C)Nc1nc2cccc(C)c2c(=O)o1 27526817 FVMXEQKSFRBPPE-LBPRGKRZSA-N 304.346 2.496 0 1 DEAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@]5(O)C[C@]43CO5)[C@@H]1CC(=O)C2 2356507053 ONICYSBMOZSVKS-AAWIKGOXSA-N 320.429 2.268 0 1 DEAF O=C1Nc2ccccc2O[C@H]2C[C@H]1N(C(=O)c1ccccc1)C2 2356512033 LWZNOXDAMHBNPT-DZGCQCFKSA-N 308.337 2.301 0 1 DEAF CO[C@@H]1SCCc2c1c([S@](C)=O)cc(O)c2N(C)C 2356803081 WSCAXDUGMKKGKL-YJYMSZOUSA-N 301.433 2.130 0 1 DEAF CC(C)C(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)cc2)C(=O)O1 40380453 MRSXVLQMXNRDLD-KYTCBBFDSA-N 322.332 2.086 0 1 DEAF CS(=O)(=O)c1ccc(/C(=C\c2cccc(O)c2)C(=O)O)cc1 95587020 PEVNJOUWYMMSNR-XNTDXEJSSA-N 318.350 2.421 0 1 DEAF CCN1C(=O)CC[C@@H]1C(=O)NCc1ccc(F)c(F)c1Cl 95565839 WUEFEDIBGNIFJK-SNVBAGLBSA-N 316.735 2.245 0 1 DEAF COc1ccc(-c2cn[nH]c2)cc1S(=O)(=O)NC1CCCC1 473111244 ADESKYVMTDMUSO-UHFFFAOYSA-N 321.402 2.306 0 1 DEAF O=C(NC1CCC1)[C@H]1CCO[C@H]2CCN(C3CCCC3)C[C@H]21 299842592 UKHJWLBOAAMEMD-ULQDDVLXSA-N 306.450 2.325 0 1 DEAF NS(=O)(=O)c1ccc2nc(CCc3ccccc3F)[nH]c2c1 587149235 IVVFSFRBSZEWCC-UHFFFAOYSA-N 319.361 2.135 0 1 DEAF Cc1ncc([C@]2(C)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C)n1 962900364 QGBPGZGMWLNBFW-DOTOQJQBSA-N 315.348 2.095 0 1 DEAF COC(=O)c1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1 167181882 XTNWPKKJIDBIOM-UHFFFAOYSA-N 312.369 2.221 0 1 DEAF CC(=O)c1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@H]2C(=O)NC(=O)[C@H]12 1857544618 PXQVMOUDEVWYEZ-BRSBDYLESA-N 317.344 2.369 0 1 DEAF COC(=O)/N=c1\[nH]c2ccc(C(=O)OCCC(C)C)cc2[nH]1 27634973 WHSYDCDOWWSOLP-UHFFFAOYSA-N 305.334 2.366 0 1 DEAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2CO)cc1 2356426292 TYRGFXFXCUBZAE-PXAZEXFGSA-N 316.309 2.031 0 1 DEAF CCOC(=O)[C@H](O)[C@]12N[C@@H](Cc3ccccc31)c1ccccc12 100649183 WNRJBUZJTBAGQQ-LNLFQRSKSA-N 309.365 2.055 0 1 DEAF COC(=O)NC1=N[C@H]2C=C(C(Cl)=C(Cl)Cl)C=C[C@H]2N1 29322227 ALHGINBWNWLJBA-RQJHMYQMSA-N 322.579 2.421 0 1 DEAF CN1C(=O)N[C@@H](Cc2c[nH]c3cc(Br)ccc23)C1=O 2356795596 MHDMIMLUOVNJBD-NSHDSACASA-N 322.162 2.023 0 1 DEAF COC1=C2C[C@@H](C(C)(C)O)O[C]2N(C)c2c1ccc1c2OCO1 2356821025 MLZBFJAWQXQJKN-LBPRGKRZSA-N 318.349 2.272 0 1 DEAF O=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CCN1CCCCC1 20463061 GLNQJFPEYJFICE-HOTGVXAUSA-N 322.449 2.212 0 1 DEAF biogenic COc1ccc2nc(Cn3cnc4ccccc43)cc(=O)n2c1 96927739 YWXNLMZUYKXKTH-UHFFFAOYSA-N 306.325 2.101 0 1 DEAF COCCN1C(=O)CC[C@@H]2[C@@H]1CCN2Cc1ccc(C)s1 299843101 MHJJTSUEZVZKFI-CABCVRRESA-N 308.447 2.268 0 1 DEAF O=C(Cc1nc2cc3nc(O)[nH]c3cc2[nH]1)OCc1ccccc1 587782184 HOTBTWXBYMJPLO-UHFFFAOYSA-N 322.324 2.431 0 1 DEAF O=C1COc2cc3[nH]c(-c4cnc(Cl)nc4)nc3cc2N1 587084398 AEGOGKMDFJKZJW-UHFFFAOYSA-N 301.693 2.004 0 1 DEAF CCCc1c(O)ccc2c1O[C@H](c1ccnc(NC)n1)CC2=O 587467502 ALSDHWWUIGGJRE-HNNXBMFYSA-N 313.357 2.883 0 1 DEAF Cc1n[nH]cc1[C@]1(C)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963237419 YEUWVPOOBOAISA-WMZOPIPTSA-N 322.368 2.129 0 1 DEAF COc1ccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)cc1 3600355 WXVORJKDDLILQU-UHFFFAOYSA-N 306.339 2.221 0 1 DEAF CC[C@H](C)CNCCCNCCCCCCCNCCCN 29388982 VMRRROOGTHPGSI-SFHVURJKSA-N 314.562 2.491 0 1 DEAF CCc1[nH]c(=O)[nH]c1C(=O)c1ccc(-n2ccnc2C)cc1C 28764439 ULDGYYPDTPKXAN-UHFFFAOYSA-N 310.357 2.299 0 1 DEAF COc1cc(OC)c(S(=O)(=O)c2ccc(N)cc2)c(OC)c1 26404290 USQXQBYCUXEKET-UHFFFAOYSA-N 323.370 2.127 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45C(=O)[C@@H]3[C@H]1C[C@H]2[C@@H]4N(C)c1ccccc15 2356571062 GUDNSYYCOHLVJR-SCQKCKFDSA-N 306.409 2.364 0 1 DEAF CCC[C@H](C)Nc1nc(N2CC[C@H](NC(C)=O)C2)ncc1C 82203231 UXXQOXORTHPGTR-JSGCOSHPSA-N 305.426 2.100 0 1 DEAF O=Cc1ccc(OCCc2nc3cnc(Cl)[nH]c-3n2)cc1 587566600 VJPYPVAGJXGCPF-UHFFFAOYSA-N 302.721 2.392 0 1 DEAF Nc1nccc2[nH]c(-c3ccc(F)c(Br)n3)nc12 587156154 WXTSJDKABHCZHN-UHFFFAOYSA-N 308.114 2.504 0 1 DEAF COC(=O)[C@H](C)C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442738 LGTCCWRHUSGONT-OGTWGDGJSA-N 304.342 2.401 0 1 DEAF Cc1c([C@@]2(C)NCCc3ccc(O)cc32)sc2ncnn12 963350379 BFVRQCFTUOBDSA-HNNXBMFYSA-N 300.387 2.214 0 1 DEAF CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@H](C)CO)cn1 1857612632 ONLVFFJIOJFXPY-LLVKDONJSA-N 316.361 2.424 0 1 DEAF CCOC(=O)C1=C(C(F)(F)F)NC(=O)N[C@H]1c1ccco1 103243182 NRGVCOUIJWGNIY-QMMMGPOBSA-N 304.224 2.013 0 1 DEAF NNc1nc2nc3c(c(-c4ccccc4)c2c(=O)[nH]1)CCCC3 29057392 NGXXVCRAGJDKMX-UHFFFAOYSA-N 307.357 2.150 0 1 DEAF CN1CCN(CCCn2cc(CC3CCCCC3)nn2)CC1 66104311 ICSIZZWCCMPDKQ-UHFFFAOYSA-N 305.470 2.038 0 1 DEAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)CC1CC1 61907923 ZXENKQRENCVHCH-KRWDZBQOSA-N 316.357 2.145 0 3 DEAF C[C@@H]1C(=O)[C@@]23C[C@@]14C=CC[C@@H]1NC[C@@]2(c2ccccc2NC3=O)[C@H]14 2356497588 SEQOKLZEILJFPO-MAVFEBSOSA-N 320.392 2.020 0 1 DEAF CCCN1C(=O)CCS[C@@H]1c1ccc(S(C)(=O)=O)cc1 71295734 ZAJCFIDMYFWECY-CQSZACIVSA-N 313.444 2.464 0 1 DEAF Cc1cccc(S(=O)(=O)c2cn(CCN)c3cccnc23)c1 45259792 UYAYAJOXPNRHRA-UHFFFAOYSA-N 315.398 2.136 0 1 DEAF Cc1cc(NC2Cc3cc(F)c(F)cc3C2)n2ncnc2n1 199133365 YAMWBAXNSZZKOJ-UHFFFAOYSA-N 301.300 2.290 0 1 DEAF CC(C)CN1CC[C@H](c2nc3c([nH]2)CC(C)(C)CNC3=O)C1 95370385 GISCXAKAHYNHGO-LBPRGKRZSA-N 304.438 2.167 0 1 DEAF CC(=O)O[C@]1(C)C[C@@H]2OC(=O)C(C)=C2CC/C(C)=C\C[C@@H]1O 238734319 OVGYDOMDHGXNRX-YLCIOHAMSA-N 308.374 2.431 0 1 DEAF CC1(C)CN(c2ccc(C#Cc3ccccc3)cn2)C(=O)[C@@H]1O 144363413 AJGDMXXEZHXEQN-KRWDZBQOSA-N 306.365 2.215 0 1 DEAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cccc(O)c2[nH]1 587225705 RTHZOYKCRYCQDC-LLVKDONJSA-N 311.341 2.352 0 1 DEAF O=Cc1ccc(OCCc2nc3nc(Cl)c[nH]c-3n2)cc1 587566274 DOEPARIXHAFDQH-UHFFFAOYSA-N 302.721 2.392 0 1 DEAF COc1cccc(Cc2c(N)nc(-c3ccccn3)nc2N)c1 68267939 AWXDMMPPWOJPOL-UHFFFAOYSA-N 307.357 2.302 0 1 DEAF CNCCN1CCC(NCc2cccc(C(F)(F)F)c2)CC1 1772622505 FAQIVFQYEQOTMO-UHFFFAOYSA-N 315.383 2.479 0 1 DEAF NCc1cc(CSc2ccccc2)c2nc(N)[nH]c(=O)c2c1 12504238 CBFXRTSHUMEYKQ-UHFFFAOYSA-N 312.398 2.256 0 1 DEAF in-vivo COc1cccc2c1OC[C@H](n1c(CCN)c[nH]c1=S)C2 13681180 MIUACEHSFFFAPE-GFCCVEGCSA-N 305.403 2.232 0 1 DEAF CC1=C(C(=O)O[C@@H](C)C(F)(F)F)[C@H](c2ccoc2)NC(=O)N1 1857601555 NAKNTDGQZHUBEN-XVKPBYJWSA-N 318.251 2.402 0 1 DEAF O=C(O)CC1(CNC(=O)O[C@@H]2CCCC(=O)O2)CCCCC1 3817748 VNUHDMSPCDXIFT-CYBMUJFWSA-N 313.350 2.191 0 1 DEAF CCN(C1=N[C@H]2CS(=O)(=O)C[C@H]2S1)c1cc(C)cc(C)c1 6803654 VPDVZCXEOINTKF-UONOGXRCSA-N 324.471 2.398 0 1 DEAF CCOC(=O)C[C@@H](c1nnn[nH]1)c1c[nH]c2cc(Cl)ccc12 27767106 IWKUJYCKQBRJBG-SNVBAGLBSA-N 319.752 2.420 0 1 DEAF CCCC(=O)OC/C(C)=C1/CN(C(=O)c2ccccc2)C1=O 26295122 FOHATLXETJFPNS-OWBHPGMISA-N 301.342 2.329 0 1 DEAF CC(=O)OC[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C 29205258 SSYJHBOBILTUDS-NCOADZHNSA-N 317.385 2.258 0 1 DEAF Nc1ccc2c(N3CCCCC3)cc(N3CCOCC3)nc2n1 32037606 IZMZIKNMALDAFN-UHFFFAOYSA-N 313.405 2.039 0 1 DEAF COc1ccnc2c1nnc1c(C)nc(-c3ccncc3C)n12 84689981 YPGNSCCTOPFUPX-UHFFFAOYSA-N 306.329 2.360 0 1 DEAF Cc1ccc(C(=O)NS(=O)(=O)c2ccccc2)c(Cl)n1 82155194 CSQZSEYDHDYCQL-UHFFFAOYSA-N 310.762 2.162 0 1 DEAF O=c1c(-c2cc3c(cc2O)OCO3)coc2cc(O)cc(O)c12 238781833 SITYJJILFBZEKU-UHFFFAOYSA-N 314.249 2.306 0 1 DEAF COc1ccc(OC)c(-c2nnc(N3CCC(=O)CC3)s2)c1 299862085 JEIDLBHDRGSNNY-UHFFFAOYSA-N 319.386 2.392 0 1 DEAF COCC(=O)Cc1nc2ccc(F)c(Br)c2[nH]1 587562640 ARZGOJLPQLYTQV-UHFFFAOYSA-N 301.115 2.223 0 1 DEAF CC(C)(SCc1nc2c(S)nc(S)nc2[nH]1)C(=O)O 586959855 RILQOOCIYDOAMJ-UHFFFAOYSA-N 316.433 2.027 0 1 DEAF C[C@H](C(=O)O)c1cc2c(O)nc(O)nc2nc1-c1ccccc1 587561746 VKLSFADWRAHOCG-QMMMGPOBSA-N 311.297 2.291 0 1 DEAF COc1cc2c3c(c1)O[C@H]([C@H](C)Cc1ccnn1C)[C@@H](C2)C3=O 587432145 NVCNWCCDLQYUNW-FWVNDXEPSA-N 312.369 2.424 0 1 DEAF CCn1ncc([C@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)c1C 962897330 MIBRXJIGUJCKFS-YOEHRIQHSA-N 317.364 2.213 0 1 DEAF COc1ccc2c(c1OC)[C@](C)(CC(=O)N(C)C)N(C)[C@H](C)C2 962635517 RWRPYFNICYMNCZ-XIKOKIGWSA-N 320.433 2.274 0 1 DEAF COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 13472722 OFMFFFWVDNFWHA-UHFFFAOYSA-N 320.780 2.457 0 1 DEAF CO[C@@H]1[C@H](c2ccccc2)[C@H](c2ccccc2)[C@H](O)C(=O)N1C 13485380 HGOXSQCBJLZRJO-MJQMVNBJSA-N 311.381 2.359 0 1 DEAF endogenous,in-man CCOC(=O)c1cc(C(C)(C)C)nc2sc(C(N)=O)c(N)c12 13686836 CABAICBOANELKL-UHFFFAOYSA-N 321.402 2.452 0 1 DEAF CN(Cc1ccc2ncccc2c1)C(=O)C=C1CCN(C#N)C1 1857590927 HCAAYOJIJKAMNI-UHFFFAOYSA-N 306.369 2.306 0 1 DEAF OCCn1nnc(-c2ccc(OCc3ccc(F)cc3)cc2)n1 13744468 WOORMFWKCCXKQW-UHFFFAOYSA-N 314.320 2.051 0 1 DEAF COc1cc(O)cc2c1C(=O)C(=Cc1ccc(O)c(O)c1)O2 2561288 ZUJPCSCNGYJPAF-UHFFFAOYSA-N 300.266 2.428 0 1 DEAF biogenic COC1=CC(=O)O[C@@]12Oc1cc(OC)c(O)c(C)c1C[C@H]2C 2356322909 DEOOIOBYRUQOIQ-VPTHRUTESA-N 306.314 2.064 0 1 DEAF COc1c(O)cc2c(c1O)C(=O)[C@H](Cc1ccc(O)cc1)CO2 6041767 CGCVUMRAPMFWDT-SNVBAGLBSA-N 316.309 2.246 0 1 DEAF biogenic,in-vitro O=C(Nc1nccs1)[C@@H]1C(=O)N2CCSc3cccc1c32 100658489 IJIVXEHFNPRYKA-SNVBAGLBSA-N 317.395 2.318 0 1 DEAF COC(=O)C[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12 28572143 WSYCBADDYIAWCU-CPFSXVBKSA-N 310.147 2.222 0 1 DEAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)C1CCCCC1 27732291 DJTUXLGDNAMVJS-SNVBAGLBSA-N 301.408 2.148 0 1 DEAF CCCCNCCCCNCCCCNCCCNCC 34893352 XJPLLFRPVAFJGB-UHFFFAOYSA-N 300.535 2.115 0 1 DEAF O=c1c2ccccc2nc2n1[C@@H](O)[C@@H](O)c1c-2[nH]c2ccccc12 14689122 BQJHWRYMRYEXIF-YJBOKZPZSA-N 319.320 2.083 0 1 DEAF biogenic CC(C)n1c(=O)c(NCC2CCCCC2)c2n(c1=O)C[C@@H](C)N2 82207141 BCYIXQDUSCIVCV-GFCCVEGCSA-N 320.437 2.397 0 1 DEAF CCN(C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1CC1CC1)C(C)=O 95895264 XGYYYPHXXHOATO-CEXWTWQISA-N 316.445 2.094 0 1 DEAF C/C=C(/C)C(=O)OCC1=CCN2CC[C@H](OC(=O)/C(C)=C\C)[C@@H]12 238750881 HMXNAWUWVBSLJC-YAEDLJEPSA-N 319.401 2.388 0 1 DEAF O=c1cc(OC[C@@H](O)CN2CCCCC2)c2ccccc2o1 299863523 PIOATJSCBBVYKV-ZDUSSCGKSA-N 303.358 2.019 0 1 DEAF CC[C@@]1([C@@H](C)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444136 RVGXYRZOUVOZJZ-WUDNQAJYSA-N 304.342 2.401 0 1 DEAF Nc1ncc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c(O)n1 587253339 IFOBONOGMMDEGO-UHFFFAOYSA-N 313.214 2.466 0 1 DEAF CC[C@@H]1OCCC[C@@H]1c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586914668 XMJSAARQRJXACX-GWCFXTLKSA-N 310.375 2.482 0 1 DEAF COc1cc2c3c(c1)O[C@@](C(=O)O)(c1ccccc1)[C@@H](C2)C3=O 587447198 NLAUJLLEYNEJGS-UGSOOPFHSA-N 310.305 2.423 0 1 DEAF Nc1nc(O)c2nc(-c3ccc(-c4nccs4)s3)[nH]c2n1 587023309 IKLMDQJVNLFNDZ-UHFFFAOYSA-N 316.371 2.493 0 1 DEAF Cc1ccc(S(=O)(=O)n2ncc3cc([N+](=O)[O-])ccc32)cc1 44550925 YCYAVKRCFBQVNS-UHFFFAOYSA-N 317.326 2.490 0 1 DEAF COP(=O)(OC)[C@]12CCOCCN1c1ccccc1C2=O 5582951 FMNGSWIMJKVYKV-AWEZNQCLSA-N 311.274 2.292 0 1 DEAF C1=NN2C(c3ccccc3)=NO[C@@H]2[C@@H]2C(c3ccccc3)=NO[C@@H]12 5923906 WOACHLMQEODUGR-RLFYNMQTSA-N 318.336 2.425 0 1 DEAF O=c1cc(Cc2c(F)cccc2F)nc(N2CCSCC2)[nH]1 11328216 FDKFHSDBIIBHOW-UHFFFAOYSA-N 323.368 2.192 0 1 DEAF COc1cccc(-n2nnc(-c3nc(-c4ccco4)no3)c2N)c1 1857772742 FOUMEVIDMDZKGC-UHFFFAOYSA-N 324.300 2.168 0 1 DEAF COc1ccc(Cn2cnc3c(-c4ccco4)nc(=O)[nH]c32)cc1 28877769 HTFWUWOOYHRYOK-UHFFFAOYSA-N 322.324 2.437 0 1 DEAF CN(CCCc1ccccc1)Cc1cn(C2CCNCC2)nn1 23251509 JFYIRDDBSAZISI-UHFFFAOYSA-N 313.449 2.267 0 1 DEAF CSC=CC(=O)N[C@H]1CCCN1C(=O)Cc1ccccc1 2356627953 BGSFJYXXOZUXIG-CQSZACIVSA-N 304.415 2.171 0 1 DEAF CCCN(CCC)CCc1ccc(O)c2c1[C@@](C)(O)C(=O)N2 28008351 ZUHFNSXBLQNZMI-QGZVFWFLSA-N 306.406 2.216 0 1 DEAF COC(=O)[C@@H]1Cc2c([nH]c3ncccc23)[C@@H](c2ccccc2)N1 28867478 FVPFADMVMDIVPP-LSDHHAIUSA-N 307.353 2.340 0 1 DEAF CC(=O)N1c2ccccc2[C@]23CCN4CCC[C@](O)(CC[C@@H]12)[C@H]43 14857165 AHSMUPHXDKUHGO-YDZRNGNQSA-N 312.413 2.053 0 1 DEAF biogenic O=C(c1ccc(O)cc1O)n1ncc2ccc(Cl)cc2c1=O 587652548 UTTDCVLMBZYEFL-UHFFFAOYSA-N 316.700 2.150 0 1 DEAF CCOC(=O)[C@@H](C)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443167 URSSNXJUOKRHRU-OGTWGDGJSA-N 304.342 2.401 0 1 DEAF O[C@H](c1nc2cc(C(F)(F)F)cnc2[nH]1)C1CCOCC1 586913183 JEJFLGBALVZYDC-JTQLQIEISA-N 301.268 2.437 0 1 DEAF CC(C)c1nn(C)c2c1[C@]1(C[C@@H](N)c3cc(F)ccc31)NCC2 962923269 YPTMORCPLYZPHG-RDTXWAMCSA-N 314.408 2.475 0 1 DEAF CC(C)c1nn(C)c2c1C1(NCC2)[C@H]2C[C@H]1CN(C(C)C)C2 962923984 UWORJFXIYIVHMO-KBPBESRZSA-N 302.466 2.245 0 1 DEAF CCOC(=O)C1=C(C(F)(F)F)NC(=O)N[C@H]1c1cccs1 1857589628 UAKCRQYKUNBTIA-QMMMGPOBSA-N 320.292 2.482 0 1 DEAF COC(=O)[C@@H]1[C@@H](c2ccc(NC(C)=O)cc2)C[C@H]2CC[C@H]1N2C 100645130 VZDGLCMFFRBUGI-QBPKDAKJSA-N 316.401 2.384 0 1 DEAF CN1C[C@H]2CN(C(=O)Nc3ccc(F)cc3)CCN2C(C)(C)C1 2356303183 MNQMQMWLTIOVDD-HNNXBMFYSA-N 320.412 2.068 0 1 DEAF CN(C)c1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)cc1 101749320 PYTNLSZCOMMFBA-FIXIBIHLSA-N 300.358 2.214 0 1 DEAF COCCNC(=O)[C@]1(C)CCCN(Cc2ccc(OC)cc2)C1 61904803 DXBMPYAHZSFZEC-GOSISDBHSA-N 320.433 2.060 0 3 DEAF CC=C(C)C(=O)OCC1=CCN2CC[C@@H](OC(=O)C(C)=CC)[C@H]12 2356484036 HMXNAWUWVBSLJC-CVEARBPZSA-N 319.401 2.388 0 1 DEAF CC1=C[C@@H]2N=c3c(n(CCN(C)C)c4ccccc34)=N[C@H]2C=C1C 135977628 BTHRYMDZIKMPLW-IRXDYDNUSA-N 320.440 2.099 0 1 DEAF investigational CC(C)(Sc1ccc2nnc(-c3cccs3)n2n1)C(N)=O 95601518 QWWRBWWTXPJHAX-UHFFFAOYSA-N 319.415 2.209 0 1 DEAF CC(C)S(=O)(=O)N[C@H]1CC[C@H](NC(=O)c2ccccc2)CC1 253669578 RUIUEAJAELYKSG-SHTZXODSSA-N 324.446 2.055 0 1 DEAF Cc1cccc(-n2cc(-c3cccc(-c4nn[nH]n4)c3)nn2)c1 473081801 DXMBGVHQNUITIQ-UHFFFAOYSA-N 303.329 2.423 0 1 DEAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2ccnc(N)c2[nH]1 587117018 PXXTZTYJJRXOCS-UHFFFAOYSA-N 316.674 2.613 0 1 DEAF N=c1[nH]c2nc([C@@H](N)Cc3ccccc3Cl)nc-2c(Cl)[nH]1 587059376 QRGUZMWIUUUIOV-QMMMGPOBSA-N 323.187 2.266 0 1 DEAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(F)cnc3[nH]1)C2 587246007 CIVPFKKHECDUQY-QGZVFWFLSA-N 312.348 2.449 0 1 DEAF CCNC(=O)N1CCN([C@H]2CCCc3ccc(OC)cc32)CC1 13488645 YCXXKLOJDLSRNB-KRWDZBQOSA-N 317.433 2.420 0 1 DEAF Cc1ccn2c(O)c(C(=O)N[C@H]3CCCC[C@@H]3C)c(=O)nc2c1 16689963 KERJKPIQLXSZRN-RYUDHWBXSA-N 315.373 2.017 0 3 DEAF Cc1nc2nc(N(C)[C@H](C)[C@@H](O)c3ccccc3)ccc2[nH]c1=O 10257252 DGWPVHXPBOCRGI-MLGOLLRUSA-N 324.384 2.185 0 1 DEAF C[C@]12CC(=O)[C@@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC(N)=N2 27328751 LLAKESJIQFAQJA-FLQUCIIWSA-N 304.434 2.289 0 1 DEAF COC(=O)c1cc(O)ccc1-c1ccc(O)cc1C(=O)OC 2356717554 AUYLADFORZKBMP-UHFFFAOYSA-N 302.282 2.338 0 1 DEAF COc1cccc(-n2nccc2-c2ccnc(NC(N)=O)c2)c1 141291604 KABZRLXRMRGAPM-UHFFFAOYSA-N 309.329 2.434 0 1 DEAF c1c2c(cc3c1OCO3)C[C@@H]1c3ccc4c(c3CN[C@@H]1C2)OCO4 238743393 MJUAQZLHVCULML-UKRRQHHQSA-N 323.348 2.498 0 1 DEAF CC(C)[C@H](N)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587259540 UWYMPONHSUDYNZ-NSHDSACASA-N 312.377 2.278 0 1 DEAF CCOC(=O)CC[C@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963018846 DZOATLOEZPRVTO-XIKOKIGWSA-N 316.401 2.298 0 1 DEAF COc1cc(O)c2c(=O)n(-c3ccc(O)cc3)c(=S)[nH]c2c1 13685439 UGRSUMHLLHZWMO-UHFFFAOYSA-N 316.338 2.468 0 1 DEAF COc1ccc(-c2cnc3cnc(-c4cnn(C)c4)cn23)cn1 1857583331 XQHXISJSPBICPC-UHFFFAOYSA-N 306.329 2.200 0 1 DEAF Cn1c(=O)c(NC(=O)C(Cl)(Cl)Cl)nc2ccccc21 1628826 OZXJHKNHDBAQEU-UHFFFAOYSA-N 320.563 2.242 0 1 DEAF O[C@@H]1CO[C@H](c2c(Cl)nc3cc(Cl)c(Cl)cn23)[C@@H]1O 3648186 FYCOLVKEQYLWQY-BDODKLCJSA-N 323.563 2.088 0 1 DEAF CCC1=C(C)N[C@@H](OC)C(CN2C(=O)c3ccccc3C2=O)=C1 27206547 QCJQPTOMFDPWQC-INIZCTEOSA-N 312.369 2.469 0 1 DEAF CSc1c(Cl)nc(N2CCN(C)CC2)nc1NC(C)C 28772020 RGCSAUDPKUQLDG-UHFFFAOYSA-N 315.874 2.424 0 1 DEAF COc1cc(CN2CC=CC2)cc2[nH]c(=O)c3c(c12)NCCC3 118734928 ZCWBTROVUPFQBK-UHFFFAOYSA-N 311.385 2.267 0 1 DEAF CCNC(=O)[C@]1(C)CCN(C(=O)c2ccc(F)c(Cl)c2)C1 61930235 YODUYNMZAPUQNQ-OAHLLOKOSA-N 312.772 2.467 0 3 DEAF CCC(=O)N1CC[C@](C)(C(=O)Nc2ccc3c(c2)OCCO3)C1 61926873 ZMOLBRSQPSMOLY-KRWDZBQOSA-N 318.373 2.045 0 3 DEAF CN1[C@H]2CCC[C@@H]1CC(NC(=O)c1[nH]nc3ccc(F)cc13)C2 29553927 HUJMQUQZPOIKOQ-YHWZYXNKSA-N 316.380 2.447 0 1 DEAF CC=C1CN2[C@H]3C[C@@]45C(=O)[C@H]3[C@H]1C[C@H]2[C@H]4Nc1c(O)cccc15 2356518329 NEQCLFNJCWCRAH-VMSXZMDDSA-N 308.381 2.046 0 1 DEAF O=C1c2cc(-c3ccc(Cl)cc3)nn2CCN1CCCO 71295494 AYZFYOGOOFVONW-UHFFFAOYSA-N 305.765 2.042 0 1 DEAF COc1ccccc1NC(=S)NCc1nc(Cl)cnc1N 71294608 FHWSALCCHXXIDJ-UHFFFAOYSA-N 323.809 2.207 0 1 DEAF Cc1c([C@@H](O)[C@@H](C)O)cc2n(c1=O)Cc1cc3ccccc3nc1-2 14586865 HKRZUIMRGRZSMM-ZMZPIMSZSA-N 322.364 2.148 0 1 DEAF biogenic CCn1cc2c(nc(N)n3nc(-c4ccc(Cl)cc4)nc23)n1 49112576 OLNGYGWNTPUKSR-UHFFFAOYSA-N 313.752 2.397 0 1 DEAF O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(n2ccnn2)CC1 43078284 DIBROLGRIJOMRQ-CVEARBPZSA-N 311.389 2.181 0 1 DEAF O=C(Cc1ccc(SC(F)(F)F)cc1)N[C@H]1CCOC1=O 40391504 LCZPJKBOXOQJFX-JTQLQIEISA-N 319.304 2.273 0 1 DEAF CN(C)S(=O)(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 142949362 BBWXDEFVCIBKHE-UHFFFAOYSA-N 321.280 2.006 0 1 DEAF CC[C@H](C)[C@@H](CO)Nc1ncc2ccc(=O)n(C(C)C)c2n1 473118694 LCZYYBHEILBUKK-WCQYABFASA-N 304.394 2.191 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1c(C)nn(C)c1F)[C@@H](C2)C3=O 587430111 YDIOYTAUDXXLKE-BONVTDFDSA-N 302.305 2.365 0 1 DEAF CO[C@H](C)COC1CCC(c2nc3ccnc(N)c3[nH]2)CC1 587952388 PWYDLOSWOJEONA-VOMCLLRMSA-N 304.394 2.618 0 1 DEAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2c(O)ncnc2[nH]1 586915499 DSCMLQVEDGQEOO-APPDUMDISA-N 324.340 2.275 0 1 DEAF CC(=O)Nc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)c1 13151950 LYDHQTQMTPXRTF-JLUCKKNBSA-N 314.341 2.106 0 1 DEAF COc1cc(O)cc([C@H](/C=C\c2ccc(O)cc2)[C@H](O)CO)c1 15262437 UODCLUUCDHEHTH-WMJZJUHNSA-N 316.353 2.257 0 1 DEAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)COc1ccccc1 2356452951 ITEAQHSQVODTEW-PMPSAXMXSA-N 302.418 2.302 0 1 DEAF C[C@H]1CCC[C@H](NCC(=O)Nc2ccc(C(N)=O)cc2)[C@@H]1C 6587795 QGYCWXHMMROHGB-ZOWXZIJZSA-N 303.406 2.138 0 1 DEAF COC(=O)[C@H]1C[C@]2(COCc3ccccc3)CC[C@@H]1N2N=O 102840943 ICDVUEMXQAQUNX-DZKIICNBSA-N 304.346 2.281 0 1 DEAF O=C1Cc2cc3c(cc2C(c2ccc(Cl)cc2)=NN1)OCO3 27443334 MOUXOWMEXZDGOX-UHFFFAOYSA-N 314.728 2.493 0 1 DEAF CCOC(=O)N1C(=O)[C@@H](CC)[C@@H]1Oc1ccc(CC(=O)O)cc1 27633150 YOCKFPLVJHMVIB-DOMZBBRYSA-N 321.329 2.044 0 1 DEAF CC(C)NC(=O)[C@]1(C)CSCC(=O)N1Cc1cccc(F)c1 199231003 WMFMVZKQBIVAMQ-INIZCTEOSA-N 324.421 2.184 0 3 DEAF CCC(=O)NC[C@@H]1N[C@@H](CO)[C@H]1c1ccc(C2=CCCC2)cc1 95895554 SSCHQBDQWDTURP-LNLFQRSKSA-N 314.429 2.196 0 1 DEAF C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1 96270808 PSXHOFQSKGRHCR-GMTAPVOTSA-N 300.362 2.442 0 1 DEAF Cc1cnc([C@@H](C)NC(=O)c2cc(O)n(-c3ccccc3)n2)[nH]1 618020149 HMEHAJHDERTETE-LLVKDONJSA-N 311.345 2.100 0 1 DEAF O=C(O)c1ccccc1-c1ccc(CN2CC[C@H](CO)C2)cn1 299850431 GDTAYIKTNXNJKC-AWEZNQCLSA-N 312.369 2.261 0 1 DEAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21C(=O)OCC1(C)C 963636746 RXVPDADZMBBBHY-BTDLBPIBSA-N 305.374 2.016 0 1 DEAF NC(=O)c1cn([C@@H](CO)CCc2cccc3ccccc23)cn1 5974960 URGFTPMACWKJKU-OAHLLOKOSA-N 309.369 2.301 0 1 DEAF in-vivo CC(=O)OCn1c(=O)c2c(c3cccc(O)c31)OC(C)(C)C=C2 15216850 OGRUDQFIYOMLGL-UHFFFAOYSA-N 315.325 2.412 0 1 DEAF biogenic CCOC(=O)C1=C(C(F)(F)F)NC(=O)N[C@H]1c1ccsc1 1857566045 OQOPTLFZTNULIZ-QMMMGPOBSA-N 320.292 2.482 0 1 DEAF CCOC(=O)[C@@]1(C)CCN1C(=O)c1cc(C)n(C(C)(C)C)n1 61902968 DYLYLHIEZIPTLN-MRXNPFEDSA-N 307.394 2.114 0 3 DEAF CCNC(=O)[C@@]1(C)CCCN(C(=O)/C=C/c2ccccc2)C1 61896538 OASYAAHQEWRBBV-ZGKFYVQTSA-N 300.402 2.465 0 3 DEAF Cc1ccc(Cn2c(=O)sn(Cc3ccccc3)c2=O)cc1 1911576775 KXTNUKREBXHNDR-UHFFFAOYSA-N 312.394 2.477 0 1 DEAF CCCNC(=S)[P@](=O)(O)[C@H](N)CCc1ccccc1 49068644 FRSDRISVCNEQKR-LBPRGKRZSA-N 300.364 2.459 0 1 DEAF CCOC(=O)c1c(C(F)(F)F)[n+](=O)c2ccc(C)cc2n1O 377845660 POTLEWGTKJHOSN-UHFFFAOYSA-N 317.243 2.297 0 1 DEAF Cn1nnc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1C(F)F 587127944 CMWVIXJZCNVODD-UHFFFAOYSA-N 318.287 2.181 0 1 DEAF CC(=O)C[C@]1(c2ccccn2)NCCc2c1c(C(C)C)nn2C 962924243 WSGBQLKATFXFHO-GOSISDBHSA-N 312.417 2.307 0 1 DEAF COc1cc2c3c(c1O)[C@@]1(C=C[C@H](O)CC1)C[C@H]3N(C)CC2 14416519 XXPUHUHGYZFFIO-VEVIJQCQSA-N 301.386 2.282 0 1 DEAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]([C@@H]2CCN=C2S)N1 6576339 YHAYSIGUKKXZJH-BIMULSAOSA-N 315.398 2.156 0 1 DEAF endogenous,in-man CNC(=O)[C@H](C)n1nc(C)c2sc3ccccc3c2c1=O 6799176 OOEJZDCIMRMELD-VIFPVBQESA-N 301.371 2.227 0 1 DEAF O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc2[nH]c3c(c2c1)CCNC3=O 28820114 AGAIKUOCMSBANK-USBNGQNGSA-N 323.396 2.372 0 1 DEAF O=C1NC(=O)[C@@]2(CCOc3ccc(Oc4ccccc4)cc32)N1 26493448 RFBRMRMSLBQGSX-KRWDZBQOSA-N 310.309 2.296 0 1 DEAF C[C@H](O)CCC[C@@H](O)[C@H](O)CCCCCCCCC(=O)O 2356520129 ARXHRJOPXJCRMN-RRFJBIMHSA-N 304.427 2.465 0 1 DEAF CN(C)C(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1 115735106 JYATVHIJHCVTMN-MFKMUULPSA-N 317.216 2.359 0 1 DEAF N=C(N)c1ccc(-c2cnc(-c3ccc(C(=N)N)cc3)nc2)cc1 36476157 FCQIYONISVJQOH-UHFFFAOYSA-N 316.368 2.379 0 1 DEAF Oc1c(-c2n[nH]c([C@H](O)c3ccccc3)n2)ncc2cccnc12 1911585831 UFVLPBUGFJXAIF-CQSZACIVSA-N 319.324 2.202 0 1 DEAF O=C1c2c(n(O)c3ccccc3[n+]2=O)CCN1C1CCCCC1 136795740 GONCNJJUTIZTOV-UHFFFAOYSA-N 314.365 2.124 0 1 DEAF CCNCCCNCCCCNCCCNCCC(C)(C)C 42967154 HJCSQUGAXKNTAQ-UHFFFAOYSA-N 314.562 2.361 0 1 DEAF CCC[C@@H](N)[P@](=O)(O)C(=S)NCc1ccc(OC)cc1 40873918 QTNMWIDJOZRVCC-LBPRGKRZSA-N 316.363 2.425 0 1 DEAF CC(=O)CCC1=C[C@H](OC(C)=O)[C@@H]2[C@H](C[C@H]1C)OC(=O)[C@@H]2C 238773071 CGXAJDKDJKEEOJ-VEVAPSHJSA-N 308.374 2.431 0 1 DEAF O=C(O[C@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1C2=O)N1CCCCC1 263590924 GMAXSIJKOYVDKO-BARDWOONSA-N 306.406 2.398 0 3 DEAF Cc1nc(CN2CC[C@H]3[C@@H]2CCN3c2nncs2)cs1 299842782 YKBDMLNDKOINKN-RYUDHWBXSA-N 307.448 2.156 0 1 DEAF Cc1c(F)ccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c12 587202666 FPAGSIOSRYDELV-LBPRGKRZSA-N 320.368 2.089 0 1 DEAF COc1cc2c3c(c1)O[C@@]1(C(=O)Cc4ccccc41)[C@@H](C2)C3=O 587446737 FAYWEUHUTDBWPY-IFXJQAMLSA-N 306.317 2.463 0 1 DEAF O=C(O)c1cc2nc(CSc3cccc[n+]3[O-])[nH]c2cc1F 586968565 ALTGZJKAYDJFOO-UHFFFAOYSA-N 319.317 2.326 0 1 DEAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]1NC(C)=O)CC2=O 587471297 QKZMPPVMBSQSSL-WBVHZDCISA-N 303.358 2.347 0 1 DEAF Cc1nc(N(C)C)ncc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 587195508 WMMKVXISNWHTHD-UHFFFAOYSA-N 323.282 2.155 0 1 DEAF Nc1c([C@@H]2NCCc3c(C(=O)O)cccc32)ccc(F)c1F 963122412 MUDQTLNGVRBWCL-OAHLLOKOSA-N 304.296 2.480 0 1 DEAF CCn1ccnc1CN1CCC(CO)(C[C@H]2CCCCO2)CC1 12299808 VLIQTGYTBCVTFE-MRXNPFEDSA-N 321.465 2.437 0 1 DEAF O=C1NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)N1 207847525 LUYXYXVNRFZRHK-KMKOMSMNSA-N 306.119 2.111 0 1 DEAF COc1cc([S@@](C)=O)ccc1-c1cn2ccnc(OC)c2n1 5687 YKUBOCRRRWAZOM-QFIPXVFZSA-N 317.370 2.151 0 1 DEAF NC1=NC2(CCCCC2)N(Cc2ccc(Cl)cc2)C(N)=N1 72105368 WAWUHHUWNSTLOT-UHFFFAOYSA-N 305.813 2.445 0 1 DEAF COC(OC)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591264 BZTRPHPRGBEVIO-BBRMVZONSA-N 316.309 2.341 0 1 DEAF O=C1CCC(c2ccccc2)(c2nc3c(O)ncnc3[nH]2)CC1 586877992 ZUWYYRMUVVOUHK-UHFFFAOYSA-N 308.341 2.488 0 1 DEAF CC(C)(C)[C@H](N)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587258843 LWLVBUWFOWCVSI-OAHLLOKOSA-N 302.422 2.441 0 1 DEAF Cc1cc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1C 587202514 DTRYRUGGNDXNBA-CQSZACIVSA-N 316.405 2.259 0 1 DEAF CCn1ncc([C@@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)c1C 962897328 MIBRXJIGUJCKFS-WMLDXEAASA-N 317.364 2.213 0 1 DEAF CCOC(=O)C[C@@]1(c2ccco2)NCCc2ccc(O)cc21 963340867 JJRCDFIWPLQSGN-QGZVFWFLSA-N 301.342 2.328 0 1 DEAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccn(C)c(=O)c1 963636150 PWUFXGMOBGGAOI-ZMZPIMSZSA-N 314.385 2.026 0 1 DEAF CCC[C@@H](O)CN1CCC(=O)N(CCOC)Cc2ccccc21 205143381 CWZZVQGZQIVREW-MRXNPFEDSA-N 320.433 2.033 0 1 DEAF COc1ccc(CNC(=O)COC(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)cc1 3282898 KTTVWAHNHWBAHY-SQWLQELKSA-N 315.369 2.067 0 1 DEAF CCc1ccc(CC)n1Nc1ccc(N2CCOCC2)nn1 26020773 DUNAZMXMTDNYAF-UHFFFAOYSA-N 301.394 2.115 0 1 DEAF CC=C1CN[C@H]2C[C@@]3(C(=O)Nc4ccccc43)[C@H]3C[C@H]1[C@H]2CO3 2356745802 YIOBXNAEUXWNQS-ZEWNPSJMSA-N 310.397 2.220 0 1 DEAF COc1ccc(-c2cn(-c3ccc4c(c3)OCO4)nn2)cc1O 28566922 NPGZYGGYWYMJHK-UHFFFAOYSA-N 311.297 2.377 0 1 DEAF COc1ccc(NC(=O)[C@]2(C)CCN2C(=O)C(C)C)cc1F 61902513 WYCHDGUOGBJYMM-INIZCTEOSA-N 308.353 2.420 0 3 DEAF CO[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@H](O)[C@H](C)[C@]21C 86010710 JCGMJARSAZGXHM-RNYYHJBMSA-N 310.390 2.034 0 1 DEAF endogenous,in-man Cn1nc(C(F)(F)F)cc1-c1cccc2c1CC(=O)[C@@H](N)CC2 473085265 WDNAGEPLGLKCKK-LBPRGKRZSA-N 323.318 2.491 0 1 DEAF O=C(O)c1ccc(N2C(=O)N/C(=C\c3ccc(O)cc3)C2=O)cc1 653802192 HWXBSUOOMLEUHR-ZROIWOOFSA-N 324.292 2.188 0 1 DEAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc3c(cc2[nH]1)OCO3 587094750 UXWDQYCLYXDQMK-LURJTMIESA-N 315.251 2.421 0 1 DEAF COCCn1ccnc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587432600 XBTNYBIJULNNJZ-WBMJQRKESA-N 314.341 2.027 0 1 DEAF Oc1nc(O)c2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2n1 587152977 UCJWNARGNAVKLJ-RNFRBKRXSA-N 304.256 2.313 0 1 DEAF COC(=O)c1cccc2nc(-c3cc(N)cc(C(=O)O)c3)[nH]c12 587248692 BDYYFNFLHUVPHQ-UHFFFAOYSA-N 311.297 2.297 0 1 DEAF COc1cc2c3c(c1)O[C@@H](CCCNC(=O)C1CC1)[C@@H](C2)C3=O 587430966 WXRLIAYDRLJICH-KGLIPLIRSA-N 315.369 2.118 0 1 DEAF O=C1Nc2ncccc2[C@]12c1c(F)cccc1C[C@@H]1CCCN12 963108346 OTQQGVIVIRAZNQ-SGTLLEGYSA-N 309.344 2.437 0 1 DEAF COc1cnc([C@H]2NCCc3cc4cccc(OC)c4nc32)cn1 963036877 PDTMJHZPXIPNCV-GOSISDBHSA-N 322.368 2.277 0 1 DEAF C[C@@H]1CC(=O)N(CN2CCC(Cc3ccccc3)CC2)C1=O 1772617317 IUIQQSQJNCBWNF-CQSZACIVSA-N 300.402 2.294 0 1 DEAF COc1ccc(-c2[nH]ncc2CN(C)[C@@H]2CCOC2)c(OC)c1 12302394 SVIBYYUAFQGMPG-CYBMUJFWSA-N 317.389 2.315 0 3 DEAF O=C(O)C1=CNN2C1=N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 13131019 WTDLPZSFHHHUJX-IONNQARKSA-N 317.292 2.311 0 3 DEAF C[S@@](=O)c1ccc(Cc2c(O)n[nH]c2C(F)(F)F)cc1 27305121 YLXNNDAIIWAPNK-FQEVSTJZSA-N 304.293 2.462 0 1 DEAF O=C(O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1 20394407 UFCNXRFIGHNKSK-UHFFFAOYSA-N 302.355 2.249 0 3 DEAF CCN1CCC[C@H]1CNC(=O)c1c(O)ccc(Cl)c1OC 28256963 IBUGWYFNHKGWRI-JTQLQIEISA-N 312.797 2.268 0 1 DEAF CC=C(C)C(=O)OCC1=CCN2CC[C@H](OC(=O)C(C)=CC)[C@@H]12 2356484039 HMXNAWUWVBSLJC-JKSUJKDBSA-N 319.401 2.388 0 1 DEAF CCN(CC)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1 2356599898 QEYHVTNPDUSNFV-ARFHVFGLSA-N 319.449 2.062 0 1 DEAF CCCC(=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26575016 OAVILOZFSPXLGU-AWEZNQCLSA-N 304.346 2.131 0 1 DEAF CC[C@H](C)[C@H](NC(=O)C1=C[C@H](C)C[C@H]2C(=O)CC[C@H]12)C(=O)O 2356844030 NRTMSHOVWJHXSI-KYSMWIMPSA-N 307.390 2.163 0 1 DEAF COC(=O)c1ccc(-n2ncc3ccc(Cl)cc3c2=O)nc1 587653222 SFGCHFPTCPEHDY-UHFFFAOYSA-N 315.716 2.221 0 1 DEAF COc1cc2c3c(c1)O[C@]1([C@H]4C=C[C@H]1C[C@H]4C(=O)O)[C@@H](C2)C3=O 587453719 ZPXBSBLBDPYKHQ-XTFBSBBMSA-N 312.321 2.088 0 1 DEAF NS(=O)(=O)c1cccc(C(=O)c2coc3ccccc23)c1 587281053 RLALXIXHELPOAH-UHFFFAOYSA-N 301.323 2.311 0 1 DEAF O=C(Cc1nc2c(Cl)ncnc2[nH]1)OCc1ccccc1 587782849 YQOUSINUWDCDOM-UHFFFAOYSA-N 302.721 2.292 0 1 DEAF O=S(=O)(c1cc(Cl)c(O)c2ncccc12)N1CCCC1 1857635513 QHPXFBDKTTWXGR-UHFFFAOYSA-N 312.778 2.378 0 1 DEAF CO[C@H](c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@H](O)C(=O)N1C 13399031 MNNOPIIJDXUZST-VSZNYVQBSA-N 311.381 2.359 0 1 DEAF endogenous,in-man C[C@H]1[C@@H]2C(=O)c3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1 169292742 UZBPHRWPBOWFLU-MAAWUACBSA-N 312.413 2.360 0 1 DEAF COc1ccc2cccc(CCNC(=O)N(C)CCO)c2c1 169312005 TYPVMFJMOSXIMP-UHFFFAOYSA-N 302.374 2.025 0 1 DEAF O=C1N=Nc2nc(CN[C@H]3CN4CCC3CC4)nc3cccc1c23 169710146 BUCPDULQFGZELI-ZDUSSCGKSA-N 322.372 2.051 0 1 DEAF CC=C1CN2[C@H]3C[C@@H]1[C@H]1C(=O)[C@@]4(C[C@@H]12)c1cccc(O)c1N[C@H]34 2356518328 NEQCLFNJCWCRAH-KAYXUXGRSA-N 308.381 2.046 0 1 DEAF CO[C@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2CC[C@@H](O)[C@@H](C)[C@]21C 100829341 JCGMJARSAZGXHM-DVMXTWATSA-N 310.390 2.034 0 1 DEAF endogenous,in-man CN(C)CCCS(=O)(=O)Cc1ccc(Br)cc1 103249148 UDCJZAQVVFNIOP-UHFFFAOYSA-N 320.252 2.316 0 1 DEAF OC[C@@H](Cc1ccc(O)cc1)[C@H](CO)Cc1ccc(O)cc1 2356604589 AOJXPBNHAJMETF-IYBDPMFKSA-N 302.370 2.100 0 1 DEAF CC(C)[C@H]1[C@H]2C(=O)O[C@H]1C(=O)[C@]1(C)[C@H]2CC[C@]1(C)CN(C)C 2356686665 OEJXMOMPWKYSNQ-BYYBLHGYSA-N 307.434 2.367 0 1 DEAF COc1cc2c(cc1O)CC[C@H](C(=O)NCc1ccccc1)O2 28476082 YRINCKMSAYHVJP-OAHLLOKOSA-N 313.353 2.411 0 1 DEAF CCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCC[C@H]12 36107771 NCVKPYJAGSAQFM-ZIAGYGMSSA-N 323.824 2.287 0 1 DEAF CC(C)CN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O 72175574 MJMJFGMJGRGWCR-HNNXBMFYSA-N 316.357 2.089 0 1 DEAF CCc1cc(O)nc(-n2ncc3ccc(Cl)cc3c2=O)n1 587653587 YXEIJFAKLUFNBQ-UHFFFAOYSA-N 302.721 2.097 0 1 DEAF Cc1cncc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1C 963525341 LYXYPOMFKCAIRD-YOEHRIQHSA-N 312.369 2.401 0 1 DEAF CN(C)CC[C@@H]1CN(C(=O)c2ccc(Cl)s2)CCO1 11944440 VRIYKZYKBBCXEF-SNVBAGLBSA-N 302.827 2.194 0 1 DEAF COc1ccc2cccc(CCNC(=O)CCC(=O)O)c2c1 169311995 HLVBCNGXRDOBDC-UHFFFAOYSA-N 301.342 2.372 0 1 DEAF CN1c2ccsc2C(NNc2ccccc2)=CS1(=O)=O 169689562 WFMKBRHLGGRUTG-UHFFFAOYSA-N 307.400 2.443 0 1 DEAF COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2C2CC2)cc1 205373807 BCLPCNWCDFHWHG-OAHLLOKOSA-N 316.357 2.104 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@@H](C)[C@H]4[C@@H](C2)N(C)CC[C@]314 29414775 XENDXLLQEKTAFL-JTJXXDHKSA-N 313.397 2.179 0 1 DEAF C1CCC(n2nnnc2CN2CCN(C3CCCC3)CC2)CC1 20121582 NLGPHBIYANUJIV-UHFFFAOYSA-N 318.469 2.239 0 3 DEAF O=C(N[C@@H]1[C@H]2C[C@@H]3C[C@@H]1C[C@](O)(C2)C3)C1(N2CCCCC2)CC1 101071004 CEZQNMXBDYZVET-PSCLEXJTSA-N 318.461 2.061 0 1 DEAF C[C@]12CC(=O)[C@@]3(O)[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1C[C@H](O)C2 2356553853 NDNYWDRLRPSNOT-UZSWPKKGSA-N 320.429 2.253 0 1 DEAF CC[C@@H]1C=C(C(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCC(=O)[C@@H]2C1 13408371 MOJHSYLNAXIDLC-YFCNSXCBSA-N 307.390 2.163 0 1 DEAF biogenic COc1ccc(-n2cnc3ccc(OC)cc3c2=O)c(OC)c1 238732974 AXGAZBYKZDNXFB-UHFFFAOYSA-N 312.325 2.412 0 1 DEAF CC(C)c1csc(NC(=O)[C@@H]2NNC(=O)[C@H]3CCCC[C@H]32)n1 618013191 MCVVPZKASLRPJT-JFGNBEQYSA-N 322.434 2.014 0 1 DEAF CC(=O)N1CCO[C@H]2CN(Cc3cccc(Cl)c3)C[C@@H]2C1 299841970 GSQVZLGSUVKBLL-ZBFHGGJFSA-N 308.809 2.019 0 1 DEAF Nc1cccc(O)c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 587249708 ICSNVWQLMDGMFO-UHFFFAOYSA-N 324.384 2.350 0 1 DEAF Oc1nncc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c12 587119317 SNMPRQIMKMZLOI-UHFFFAOYSA-N 324.266 2.200 0 1 DEAF COCCCN1CCc2ccc(OC)cc2[C@]1(CN)C1CC1 961321414 JNTCEVSTOFRSNO-SFHVURJKSA-N 304.434 2.154 0 1 DEAF CC(C)N1CCC2(CC1)NC[C@H]1CC(=O)N(C)c3cccc2c31 963031588 OJKSKUDPJUYFHM-CQSZACIVSA-N 313.445 2.439 0 1 DEAF CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1S2(=O)=O 13737655 WUMSWKQZBOVGMV-UHFFFAOYSA-N 301.323 2.022 0 1 DEAF O=C(N[C@@H](CO)C1CCCCCC1)[C@H]1CCOc2ncccc21 205621867 NHBSEELJPOLMEY-HOCLYGCPSA-N 318.417 2.395 0 1 DEAF CC(C)NC[C@@H](O)COc1ccc(CCCn2cccn2)cc1 27558720 ZDOABKCGLWYAPA-QGZVFWFLSA-N 317.433 2.254 0 1 DEAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3coc(N)n3)cc21 28246516 BASUHWTWGVECPU-UHFFFAOYSA-N 317.276 2.096 0 1 DEAF CC(=O)N1[C@@H]2CN(C)C[C@@H]1C2c1ccc(Br)cc1 100084217 JGMYORAZLUMVBN-CHWSQXEVSA-N 309.207 2.077 0 1 DEAF O=C(O)CS[C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)O 28466533 UCWRSOBWVITOIZ-JTQLQIEISA-N 302.735 2.184 0 1 DEAF CS(=O)(=O)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586895769 XUWFNORASJPPQC-UHFFFAOYSA-N 302.355 2.126 0 1 DEAF COc1n[nH]c2cc(NC(=O)NCc3cccc(F)c3)ncc12 1772620919 IUEBHVXPSWEUSY-UHFFFAOYSA-N 315.308 2.427 0 1 DEAF CC[C@H]1CC(=O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@@H]13 169311277 QSKKOOHSRYUZQA-AXYLWVHRSA-N 313.397 2.266 0 1 DEAF CN1CCN(c2ncnc3oc(-c4ccccc4F)nc23)CC1 1857636086 BBRVFWJKEFTODL-UHFFFAOYSA-N 313.336 2.176 0 1 DEAF CCN(C)Cc1nc2c([nH]1)c(=N)[nH]c1cc(-c3cc[nH]n3)ccc12 1857654835 XLPKRTFRNZBWEF-UHFFFAOYSA-N 321.388 2.365 0 1 DEAF COc1ccc(-c2c(C3=NCCN3)nnn2-c2ccccc2)cc1 1629415 FUULVDJWGNTKGT-UHFFFAOYSA-N 319.368 2.293 0 1 DEAF CC(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)c3ccccc3)C[C@H]1N2C 2356460641 DLIFIQGFJYIOIZ-QKPAOTATSA-N 303.358 2.010 0 1 DEAF COC(=O)[C@@H]1C(=O)c2c([nH]c3c2C(=O)c2ccccc2-3)C[C@@H]1C 6495295 UPIALNJHXLIBKU-UFBFGSQYSA-N 309.321 2.390 0 1 DEAF CCN1C(=O)[C@@H](Cc2ccc(Cl)cc2)C(=O)N2N=CS[C@H]12 100703453 WSFVXGHWSJYMQS-BXUZGUMPSA-N 323.805 2.163 0 1 DEAF COc1cc(OC)cc(C2=NCCNc3c2c(C)nn3C)c1 28096883 UIHBAVGSPKZPAW-UHFFFAOYSA-N 300.362 2.009 0 1 DEAF CC(=O)O[C@@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1O 13486117 KNICLZOLCPFMLS-WFQKOJPZSA-N 304.342 2.022 0 1 DEAF biogenic Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCCCC2)n1 71316913 YVFNRXBPVWUZRV-UHFFFAOYSA-N 309.377 2.175 0 1 DEAF CN1CC[C@H](Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)C1 49070947 MZMNVUWLVNEJLV-LBPRGKRZSA-N 316.426 2.400 0 1 DEAF CC(C)n1nc(-c2ccc3onc(N)c3c2)c2c(N)ncnc21 139049469 WDKNUDNHMRIRCL-UHFFFAOYSA-N 309.333 2.380 0 1 DEAF COC(=O)c1cc2nc([C@@H]3COc4ccccc4O3)[nH]c2cn1 586918614 QEGPFPHOJCHYLK-AWEZNQCLSA-N 311.297 2.257 0 1 DEAF Oc1nc(O)c2cc3c(nc2n1)CCN(Cc1ccccc1)CC3 587557215 HBZFSWJJWGQWMZ-UHFFFAOYSA-N 322.368 2.037 0 1 DEAF O=S(=O)(/C=C/c1nc2c(Cl)ncnc2[nH]1)c1ccccc1 586924787 VMAIUWUVTOSMNT-VOTSOKGWSA-N 320.761 2.451 0 1 DEAF O=C1COC[C@]2(C1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962721535 VUXBNKCZXIBYBT-SJKOYZFVSA-N 321.417 2.374 0 1 DEAF Cc1cccc(-c2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)c1 1253613000 RLDHXCUDVJYDFZ-UHFFFAOYSA-N 315.354 2.359 0 1 DEAF COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2CC[C@@H](C2)[C@H]1CNC(C)=O 1772598608 QHWUCVFOOKJRNN-NNDWQROWSA-N 314.385 2.067 0 1 DEAF Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C2=O)c(OC(F)F)c1 13960246 YGPJYSBLOZEZIL-QZHINBJYSA-N 323.295 2.263 0 1 DEAF Cc1[nH]nc2cnc(-c3cnccc3N3CCC[C@H](N)C3)cc12 205251883 CTZLOSFKKPCJDH-LBPRGKRZSA-N 308.389 2.256 0 1 DEAF CC(C)(C)OC(=O)[C@H]1[C@H](O)C=CC[C@H]1[S@](=O)c1ccccc1 205700776 YFMRZADBMFZXPC-HFUXXMRGSA-N 322.426 2.442 0 3 DEAF CN(C)CCCOc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 118734455 ZQRVTNTVSIUEOS-UHFFFAOYSA-N 301.390 2.217 0 1 DEAF Cc1cc(O)c2c(c1Cl)O[C@@H]1C=C(O)C=C(C(=O)O)[C@@H]1C2=O 2356846448 ONZFAILUHORVSN-ZJUUUORDSA-N 322.700 2.380 0 1 DEAF CC(C)n1nc(-c2ccc3c(N)n[nH]c3c2)c2c(N)ncnc21 36056300 QBPMDFDPUIVKQA-UHFFFAOYSA-N 308.349 2.115 0 1 DEAF Cc1nc(N2CCCC[C@H]2CO)c2c(n1)[nH]c1ccc(O)cc12 653667445 WIJDSXUOZQAHFJ-NSHDSACASA-N 312.373 2.476 0 1 DEAF COc1nccc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c12 586924119 HXKQTIMXQUGSDL-NTMALXAHSA-N 315.354 2.411 0 1 DEAF Nc1ncc(-c2cccc(-c3nc4cnc(Cl)[nH]c-4n3)c2)cn1 587255010 UXXZSLQAJYUHRR-UHFFFAOYSA-N 323.747 2.664 0 1 DEAF CCN1C(=O)C[C@]2(C=C1C)CC(=O)c1cc(C)cc(N)c1O2 587391482 MRJPMMAPHCHHGM-KRWDZBQOSA-N 300.358 2.437 0 1 DEAF CC(C)c1nn(C)c2c1[C@@]1(CCOc3cc(O)ccc31)NCC2 962917798 GNEGKIPMEQKGCJ-SFHVURJKSA-N 313.401 2.421 0 1 DEAF Cc1cn(C2CCN(CC3CCCCC3)CC2)c(=O)nc1O 1772576706 OUVXPXRHSRPILO-UHFFFAOYSA-N 305.422 2.475 0 1 DEAF CNCCN(C)Cc1ccc(-c2cccc(C(=O)OC)c2)o1 1772602496 IWGSLYXGBBKBCB-UHFFFAOYSA-N 302.374 2.384 0 1 DEAF CC1CCC(NC(=O)C[C@@H]2Oc3ccccc3NC2=O)CC1 5036074 HTSWESRMKUPRRG-QOZQQMKHSA-N 302.374 2.471 0 3 DEAF CCc1nc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3C)c2ccccn12 11686837 LNGJATQMDZFGQN-AGUYFDCRSA-N 312.417 2.252 0 1 DEAF CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccccc2C1=O 13219802 ORGHOMSAOBRFHR-UHFFFAOYSA-N 313.357 2.413 0 1 DEAF N[C@@H](CCNCc1cccc(Cl)c1)C(=O)N1CCCCC1 13561227 ADQJKWZAJIPGIT-HNNXBMFYSA-N 309.841 2.160 0 1 DEAF CCN1C(=O)c2cccn2S(=O)(=O)c2ccc(Cl)cc21 6385206 JJRYFZDDUFFZRQ-UHFFFAOYSA-N 310.762 2.359 0 1 DEAF Cc1ccc2c(c1)-c1onc(C(=O)NC[C@H]3CCCO3)c1CO2 20509840 CQMOYAQMDQCYMO-LLVKDONJSA-N 314.341 2.451 0 1 DEAF CCNC(=O)[C@@]1(C)CCCN(CCOc2ccc(OC)cc2)C1 61898035 PGRWIZATDWGAHM-SFHVURJKSA-N 320.433 2.312 0 3 DEAF CC=C(C)C(=O)OCC1=CCN2CC[C@H](OC(=O)C(C)=CC)[C@H]12 2356484037 HMXNAWUWVBSLJC-HOTGVXAUSA-N 319.401 2.388 0 1 DEAF COc1cc2c(cc1O)OC[C@@H]([C@H](O)c1ccccc1)C2=O 2356665181 XILAJGBHJRFDOR-BLLLJJGKSA-N 300.310 2.326 0 1 DEAF CC(C)=CCc1ccc(O)c2c1[C@H](O)C[C@H]([C@H](C)O)OC2=O 2356718677 CEGDGMVESFOELX-ZLKJLUDKSA-N 306.358 2.244 0 1 DEAF CCNC(=O)[C@]1(C)CCCN(Cc2cccc3c2OCCO3)C1 61902600 ZYOZGDJOZTZJEF-GOSISDBHSA-N 318.417 2.196 0 3 DEAF Nc1c(Br)cc(O)c(CC(=O)O)c1Br 13349818 WHYHXZBXVWMGED-UHFFFAOYSA-N 324.956 2.127 0 1 DEAF biogenic CN1O[C@@](C)(CC(=O)NC2CC2)N=C1c1cccc(Cl)c1 74374175 AGDAQYHMOJAUGW-HNNXBMFYSA-N 307.781 2.349 0 3 DEAF O=c1c2cc(Cl)ccc2cnn1-c1ccc(-n2ccnc2)nn1 587653474 WWDOYSONJUXUCE-UHFFFAOYSA-N 324.731 2.015 0 1 DEAF COc1cc2nc(CSc3nc(O)cc(O)n3)[nH]c2cc1F 586966818 OLNBCAVMWVKCDX-UHFFFAOYSA-N 322.321 2.204 0 1 DEAF CN1C(=O)C[C@H]2CN[C@]3(CCc4ncc(O)cc43)c3cccc1c32 963038613 WTOAFUZANPZZQY-JEOXALJRSA-N 321.380 2.030 0 1 DEAF O=C(N[C@@H]1CCN2CCC[C@H]1C2)c1cnc2ccccc2c1O 13825924 ZWTGKOYRFIUHAO-SWLSCSKDSA-N 311.385 2.155 0 1 DEAF O=C1c2ccccc2[C@@]2(O)Nc3c(ccc4ccccc34)[C@]12O 1625521 JCLBXQNHIREYHX-OALUTQOASA-N 303.317 2.495 0 1 DEAF CC(=O)O[C@@H]1CCN2CCC[C@@H]3C(=O)C[C@H]4C[C@H](C)C[C@]32[C@H]41 2356392638 KHPXQJZHVIQFTG-XMXLHTQWSA-N 305.418 2.408 0 1 DEAF CSCCc1nc2nc(N3CCC(C)CC3)ccc2[nH]c1=O 2500056 UKOQNDBHFRVYCV-UHFFFAOYSA-N 318.446 2.460 0 1 DEAF COc1cc2c(cc1OC)C(=O)[C@@H](O)[C@@H](c1ccc(O)cc1)O2 2356474051 ALPUHUMCWYKATQ-IAGOWNOFSA-N 316.309 2.087 0 1 DEAF N=C(N)c1ccc2nc(Cc3nc4cc(F)ccc4[nH]3)[nH]c2c1 28569851 NQRCJDUBTWCDHS-UHFFFAOYSA-N 308.320 2.453 0 1 DEAF CCc1ccccc1OCCCON1C(=N)NC(=N)NC1(C)C 45169155 XGLYBYOIXQUABC-UHFFFAOYSA-N 319.409 2.050 0 1 DEAF CC(C)C[C@H](CO)NC(=O)/C=C\c1cnc(N)c2ccccc12 84586335 QCBXPKZNRQQCPS-WBTMPAOCSA-N 313.401 2.353 0 1 DEAF COc1ccc2c(c1)[n+](=O)c(NC(=O)OC(C)C)c(C)n2O 377820921 GVWYDEJTNQMOQU-UHFFFAOYSA-O 308.314 2.067 0 1 DEAF NCCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 299869932 VQYWYNLAPCRJNR-UHFFFAOYSA-N 304.375 2.073 0 1 DEAF COc1cc2c3c(c1)O[C@](C)(c1c[nH]c(C(=O)O)c1)[C@@H](C2)C3=O 587438144 MSPPDCATFCYUCC-APPDUMDISA-N 313.309 2.384 0 1 DEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CO)C1CC1 587605988 COUUZJGSICCKCG-MAUKXSAKSA-N 312.321 2.495 0 1 DEAF CCCc1c(O)ccc2c1O[C@H](c1cn(COC)nn1)CC2=O 587475921 NPWWCRRFSZNHMY-HNNXBMFYSA-N 317.345 2.247 0 1 DEAF N=c1[nH]cc2nc(-c3cccnc3NCc3ccccc3)nc-2[nH]1 587229963 NJEINPINIOIADQ-UHFFFAOYSA-N 317.356 2.391 0 1 DEAF O=C(CCc1nc2ccnc(O)c2[nH]1)Nc1cccc(F)c1 587163147 NEZKIANIWJUTRB-UHFFFAOYSA-N 300.293 2.374 0 1 DEAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2cnc3ncccc3c2)N1 962892774 GXZXGDUPQFETAA-JKSUJKDBSA-N 323.327 2.457 0 1 DEAF CC[C@H](O)CNCCOCCOc1cc(Cl)ccc1C 1857653391 XYEAIWSHGVWAPN-AWEZNQCLSA-N 301.814 2.404 0 1 DEAF Cc1cc(C(N)=O)c2nc(-c3cc4c(s3)CNCC4)[nH]c2c1 1857772526 RMTXPZAKIDWSDV-UHFFFAOYSA-N 312.398 2.344 0 1 DEAF CN1C(=O)[C@@H](C(=O)NC(C)(C)C)[C@@H]2C[C@]1(C)Oc1ccccc12 100310430 GAAJQQSXBNBRKN-DFHBCGBQSA-N 316.401 2.272 0 1 DEAF c1ccc(CCO[C@@]2(C3=NCCN3)COc3ccccc3O2)cc1 25998603 LLZYLXUUBVIJFS-IBGZPJMESA-N 324.380 2.415 0 1 DEAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1C=CC(=O)O1 100648124 USMLAOXPTZITDG-FRXJQCMVSA-N 313.397 2.398 0 1 DEAF CN1CCC[C@H]1COc1cccnc1I 26569989 HYWLZZHYGLBZGP-VIFPVBQESA-N 318.158 2.159 0 1 DEAF COc1ccc2c3c1O[C@H]1[C@H](OC)CC=C4[C@@H](C2)N(C)CC[C@]431 504333699 PIILEVDVSADGMN-MDUILUSMSA-N 313.397 2.299 0 1 DEAF biogenic O=C(O)Cc1nc(-c2ccc(Br)cc2F)no1 40954937 AXLXGCPYJLEYLR-UHFFFAOYSA-N 301.071 2.265 0 1 DEAF CCN(CC)C(=O)C1=NO[C@@H](CCCC[C@@H]2CCC(=O)O2)C1 40976520 UVNZUNBCNJNAFZ-OLZOCXBDSA-N 310.394 2.266 0 1 DEAF CN(C)Cc1cnc([C@@H]2CCN(C(=O)c3ccccc3F)C2)[nH]1 299851531 OUESXMYVHQBYEG-GFCCVEGCSA-N 316.380 2.240 0 1 DEAF COc1ncc(F)cc1-c1nc2cc([C@@H](N)N=O)ccc2[nH]1 587176366 QEJKUKMNJFYXKO-LBPRGKRZSA-N 301.281 2.496 0 1 DEAF Oc1nc(S)nc2[nH]c(C3(c4cccc(Cl)n4)CC3)nc12 587086073 REFUYDCCXMYZEC-UHFFFAOYSA-N 319.777 2.476 0 1 DEAF O=C(O)[C@H]1[C@H]2C[C@@H](c3nc4cccc5c4c(c32)CC5)[C@H]1C(=O)O 587215404 MYNMXYMIAFYSIB-WVGQAWGZSA-N 309.321 2.320 0 1 DEAF Nc1cc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c2cn1 587074968 CGIJFCQEJFPJGI-UHFFFAOYSA-N 311.736 2.441 0 1 DEAF CCCc1c(O)ccc2c1O[C@](C)([C@@H](OC)C(=O)OC)CC2=O 587487138 URNKZUQDSPLZKC-RDJZCZTQSA-N 322.357 2.257 0 1 DEAF Nc1ccc(Cc2nc3ccc(Br)c(O)c3[nH]2)cn1 587253200 DGFVWQCZBQPHSD-UHFFFAOYSA-N 319.162 2.599 0 1 DEAF CC(C)(C)c1ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1 587970895 OCEDLJMMADYPFT-ZSBIGDGJSA-N 302.330 2.359 0 1 DEAF CN1C(=O)C[C@@H]2CN[C@H](c3cccc4nonc34)c3cccc1c32 963033717 UJHYPWGDVOVXOZ-QGHHPUGFSA-N 320.352 2.366 0 1 DEAF COc1cc(OC)nc(Sc2ccc(C(=O)O)cc2F)n1 1857562865 SWCPZRQDSWJKHV-UHFFFAOYSA-N 310.306 2.482 0 1 DEAF O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)NCCc1ccc(F)cc1 169691576 OECIMCWMCSINEQ-AYRXBEOTSA-N 305.349 2.231 0 1 DEAF CNC(=O)Cn1c(-c2ccc(Cl)cc2)nc2cccnc21 2334 OHCVOGPLNZRMRH-UHFFFAOYSA-N 300.749 2.498 0 1 DEAF CCN1C[C@@H]2CN(C)C[C@@H](C1)C2OC(=O)c1ccc(Cl)cc1 2017588 PMCPYLGCPSNSLS-KBPBESRZSA-N 322.836 2.379 0 1 DEAF COC(=O)c1cc(-n2cc(-c3cccc(O)c3)nn2)ccc1O 53229756 DKMNPZUDPGGHHJ-UHFFFAOYSA-N 311.297 2.132 0 1 DEAF CCOC(=O)Nc1cc(NCCc2ccccc2)c(N)c(N)n1 27195114 JRGDOPLKTBXSJA-UHFFFAOYSA-N 315.377 2.469 0 1 DEAF COc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O 2356482228 JBXNDVHUSAPPIO-CYBMUJFWSA-N 318.281 2.224 0 1 DEAF CCOC(=O)[C@]12C(=O)OCC=C1CO[C@H]2c1ccc(Cl)cc1 71332786 JTURMADTTUEYJL-BBRMVZONSA-N 322.744 2.444 0 1 DEAF O=C([C@H]1C[C@@H]2CCN(c3cccc(F)c3)C[C@H]2O1)N1CCCC1 96066088 UTNGMKBUAMSRJE-IAOVAPTHSA-N 318.392 2.432 0 1 DEAF COC(=O)Cn1cccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587392091 WFUFFWNIISOJLE-OAHLLOKOSA-N 314.341 2.258 0 1 DEAF Cc1ccn([C@@H](C)C(=O)n2ncc3ccc(Cl)cc3c2=O)n1 587653616 ZLTJGZOQWZZILU-JTQLQIEISA-N 316.748 2.456 0 1 DEAF COc1ccc(Cc2nc3cccc(C(N)=O)c3[nH]2)cc1OC 587925575 FFMSXRLMYXHCAJ-UHFFFAOYSA-N 311.341 2.270 0 1 DEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1COCCO1 587872012 SNPWQHFLZYPZII-CQSZACIVSA-N 320.320 2.144 0 1 DEAF COc1ncc(-c2ccc3c(O)nc(O)nc3n2)cc1Cl 587368110 BJSROWCSEDWOEO-UHFFFAOYSA-N 304.693 2.160 0 1 DEAF O[C@H](c1nc2cc(Br)ncc2[nH]1)C1CCOCC1 586913634 ODXWGJJBLHPMKE-NSHDSACASA-N 312.167 2.180 0 1 DEAF CS(=O)(=O)/C=C/c1nc2cc(F)cc(Br)c2[nH]1 586927796 WIMKJHLNYXLKDF-NSCUHMNNSA-N 319.155 2.480 0 1 DEAF COCCn1cccc1[C@@H]1NCCc2c(C(=O)O)cccc21 963128948 BWEGXBRNIVGEDT-MRXNPFEDSA-N 300.358 2.068 0 1 DEAF COC(=O)c1ccc(C(=O)Sc2cccnc2C(=O)O)cc1 169323699 BDODLTHAFJCFFY-UHFFFAOYSA-N 317.322 2.499 0 1 DEAF Cc1c(Sc2ccccc2)n(COCCO)c(=S)[nH]c1=O 1905250 VXIBYIHJONGOIE-UHFFFAOYSA-N 324.427 2.332 0 1 DEAF Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2C)cc1 28647689 AMNNJSDXKFMODP-GVDBMIGSSA-N 322.364 2.471 0 1 DEAF CC(=O)O[C@@H]1CC(C)=CCC(=O)[C@H](C)C[C@@H]2OC(=O)[C@@H](C)[C@H]21 2356648781 PRGOXDRZYVDBGK-GXZBSRFJSA-N 308.374 2.431 0 1 DEAF CCN(C)c1nc(N(C)C2CCNCC2)nc2ccsc12 1911575337 UIIKBOIWCDPYLN-UHFFFAOYSA-N 305.451 2.336 0 1 DEAF COc1ccc([C@@H]2Oc3cc(O)cc(OC)c3C[C@H]2O)cc1 14727988 WKYDSIJBQQASGS-PBHICJAKSA-N 302.326 2.447 0 1 DEAF biogenic COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)c1ccc(F)cc1)N2C 195233840 JRPRINGETIYVSV-XQLPTFJDSA-N 321.348 2.007 0 1 DEAF Nc1nc(N)nc(CN2c3ccccc3CCc3ccccc32)n1 49113252 HVJCDPUQEOTFNT-UHFFFAOYSA-N 318.384 2.473 0 1 DEAF COC(=O)c1ccc2nc(C(F)(F)c3ccccn3)[nH]c2n1 587090804 YBVKRRIROHCLEB-UHFFFAOYSA-N 304.256 2.280 0 1 DEAF CCCc1c(O)ccc2c1O[C@@]1(C=CN(C)[C@@H](C)C1=O)CC2=O 587481993 YMKUSFMSCGHLOI-VOJFVSQTSA-N 315.369 2.465 0 1 DEAF Nc1cc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2cn1 587174803 MJOFLHQBVSWXIT-NSHDSACASA-N 310.336 2.403 0 1 DEAF Cc1cccnc1[C@@H]1CCc2cc3c(O)nc(O)nc3nc2C1 587557695 LZAJDRPSMLOIHY-LLVKDONJSA-N 308.341 2.412 0 1 DEAF CCOC(=O)C(=O)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587525835 VHCJBOWFRGZRCD-GOSISDBHSA-N 316.353 2.422 0 1 DEAF COC(=O)N[C@H](c1ccc(Cl)cc1)[C@H](C(C)=O)C(=O)OC 7992408 UHXHKPQCDQCWNG-NWDGAFQWSA-N 313.737 2.115 0 1 DEAF CC(=O)SC[C@H](C)C(=O)N1Cc2ccccc2[C@@H]1C(=O)O 29562342 AGUASHNUCSCZGU-TVQRCGJNSA-N 307.371 2.070 0 1 DEAF CC(C)(C)[C@@H]1C[C@H](O)[C@H]([C@@H](O)C=Cc2ccccc2)C(=O)O1 2356703277 VDEPJOPRTGQGOG-VGWMRTNUSA-N 304.386 2.399 0 1 DEAF CC(=O)N[C@H]1CSCON2CCc3c([nH]c4ccccc34)[C@@H]12 2356797863 ONUHVJOEDKXNBI-GOEBONIOSA-N 317.414 2.208 0 1 DEAF CC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1CC(=O)Nc1ccccc1 2356813912 BVRAVOPGZPJGHC-KGLIPLIRSA-N 324.446 2.323 0 1 DEAF Nc1ncc(Cc2cccc(OC(=O)c3ccccc3)c2)c(N)n1 26940061 BEFUWMMNVFLMPB-UHFFFAOYSA-N 320.352 2.451 0 1 DEAF CO[C@@H](Cc1ccc(O)cc1)C(=O)N/C=C/c1ccc(O)cc1 45365329 PUCADAMLFOYUIP-DVQDXYAYSA-N 313.353 2.442 0 1 DEAF O=C1Cn2nnc(-c3ccccc3)c2[C@H]2c3ccccc3CCN12 95599786 QYSKDYQKYODEKA-GOSISDBHSA-N 316.364 2.433 0 3 DEAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(O)nncc3[nH]2)cc1 587786514 RAOFJWHCXOQRIF-QWRGUYRKSA-N 310.313 2.002 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1NC(=O)c3ccccc3N1)O2 587400802 OWAFWKUPJHKQLP-DOTOQJQBSA-N 323.352 2.093 0 1 DEAF c1ccc(CO[C@@H]2CO[C@@H]3[C@@H](NCc4ccco4)CO[C@H]23)cc1 5397172 ATWWJBCWPMBCRN-BSDSXHPESA-N 315.369 2.121 0 1 DEAF biogenic O=C1[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2S(=O)(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]12 169294181 ZBFAHGPVNZFJMD-HZVOEJAOSA-N 304.411 2.146 0 1 DEAF COc1ccc2nc3n(c2c1)[C@H](CNCc1ccccn1)COC3 2356299520 JWYAYTXUDKNKFP-CQSZACIVSA-N 324.384 2.301 0 1 DEAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)COc1ccccc1 2356452949 ITEAQHSQVODTEW-JYJNAYRXSA-N 302.418 2.302 0 1 DEAF O=C(NC[C@@H]1COCc2nc3cccnc3n21)Nc1ccccc1 2356679955 NRLWOHQCXIVATI-CYBMUJFWSA-N 323.356 2.324 0 1 DEAF Cc1ccc(Cn2c(=O)sn(-c3c(C)noc3C)c2=O)cc1 1911571941 IEEBOTYEXUTUTR-UHFFFAOYSA-N 317.370 2.022 0 1 DEAF CN1CCC=C([C@@H]2SCC(=O)N2c2ccc(C(=O)O)cc2)C1 45286645 DSIUEBOOSISOCX-HNNXBMFYSA-N 318.398 2.053 0 1 DEAF CCCCOc1cc(CCNCC(=O)N(C)C)ccc1OC 141757590 ZEBKYEICOYLYGX-UHFFFAOYSA-N 308.422 2.094 0 1 DEAF COc1cc2c3c(c1)O[C@@](C)([C@]1(Cl)CCOC1=O)[C@@H](C2)C3=O 587424195 XVASENJEJTUOMQ-JQAFLVLXSA-N 322.744 2.126 0 1 DEAF O=C(O)[C@H]1[C@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)[C@H]1C(=O)O 587970979 PUBIOJWIVCHSKY-WHUPJOBBSA-N 315.112 2.369 0 1 DEAF CS(=O)(=O)c1ccc2nc(Cc3cc(N)ccc3F)[nH]c2c1 587142383 XSKHYPGKMFTAMN-UHFFFAOYSA-N 319.361 2.279 0 1 DEAF COc1cc2c3c(c1)O[C@@H]([C@H](C)Cc1ccnn1C)[C@@H](C2)C3=O 587432148 NVCNWCCDLQYUNW-RHXQLXPWSA-N 312.369 2.424 0 1 DEAF Cc1cnc2[nH]c([C@H](C)Sc3nc(N)cc(O)n3)nc2c1 586962334 QFCGOHXRGRPXBA-ZETCQYMHSA-N 302.363 2.197 0 1 DEAF Nc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)ccc1F 962900238 PGDTVIXXASEMKN-GJZGRUSLSA-N 304.296 2.235 0 1 DEAF COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1 13154766 HQEHIMYMQAMNDY-AGCIHXOGSA-N 311.337 2.175 0 1 DEAF COc1cc(OC)c2ccc(=O)oc2c1CC(C)(C)C(=O)O 13398309 SAIWRXJZCXKHCP-UHFFFAOYSA-N 306.314 2.464 0 1 DEAF biogenic C[C@@H]1CCCN(C(=O)[C@@H](N)CCNCc2ccc(Cl)cc2)C1 13561260 BZGBSWOLJKCNGN-CJNGLKHVSA-N 323.868 2.406 0 1 DEAF O=N[C@@H](CCN1CCN(c2ncccn2)CC1)c1ccccc1 169719697 FKOBEVKULNSOOA-INIZCTEOSA-N 311.389 2.496 0 1 DEAF CC1=C[C@H]([C@H]2CCCN2CCCC[C@@H]2C[C@@H](C)C(=O)O2)OC1=O 58569403 JLFBHOJKNSFNNB-DTZQCDIJSA-N 321.417 2.444 0 1 DEAF CCC[C@@H](C)Oc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1 27214827 ALLVIYXPTATQST-GRYCIOLGSA-N 306.366 2.064 0 1 DEAF COCCc1ccc(OC(F)(F)[C@@H](O)CNC(C)C)cc1 28260566 UXOJFXXDDRFWJR-AWEZNQCLSA-N 303.349 2.206 0 1 DEAF COC1=CC=CC2=C(OC)C3=C(O[C@@H](C(C)(C)O)C3)N(C)[C@@H]12 2356838183 LQYDTLOKBTXHDS-ZIAGYGMSSA-N 305.374 2.072 0 1 DEAF O=C(O)CCC(=O)C(=O)OCc1cccc(C(F)(F)F)c1 35899286 BJPZWCBMZXDKLP-UHFFFAOYSA-N 304.220 2.183 0 1 DEAF in-vivo O=C(/C=C/c1ccc(O)cc1)/N=c1/[nH]nc(-c2ccccc2)[nH]1 73161302 YHIWRVXVUOHULZ-DHZHZOJOSA-N 306.325 2.251 0 1 DEAF Fc1ccc(F)c(-c2ccnc(N3C[C@@H]4CCN[C@@H]4C3)n2)c1 40565509 SJGQQFUEADSMJP-ZUZCIYMTSA-N 302.328 2.220 0 1 DEAF O=C(N[C@H](CO)C1CCCCCC1)[C@@H]1COc2ncsc21 223956784 RBTWDGAOSDKVFX-VXGBXAGGSA-N 310.419 2.067 0 1 DEAF Oc1nc(NCc2ccccc2)c2nc([C@H]3CCOC3)nc-2[nH]1 586912486 UBFODMJWZUUNLL-NSHDSACASA-N 311.345 2.126 0 1 DEAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC3(CC1)CNC(=O)C3)O2 587401412 QXOAWUOBLGVVDZ-UHFFFAOYSA-N 314.385 2.362 0 1 DEAF COc1cc2c3c(c1)O[C@H](c1cn4cccnc4n1)[C@@H](C2)C3=O 587435091 BPFGUWHDKMNCDJ-ZBEGNZNMSA-N 307.309 2.227 0 1 DEAF C=C(NC(C)=O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587202259 CUPONUIXMXROLI-UHFFFAOYSA-N 305.647 2.084 0 1 DEAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@]5(O)C[C@]43CO5)[C@H]1CC(=O)C2 685935457 ONICYSBMOZSVKS-PBWXBYBNSA-N 320.429 2.268 0 1 DEAF biogenic,in-vitro NC[C@@]1(c2cc(F)cc(F)c2)NCCc2c(C(=O)O)cccc21 963135084 WPCYXUSFFRITFK-KRWDZBQOSA-N 318.323 2.011 0 1 DEAF Cc1c(CN[C@@H]2CC(=O)N(C3CCCCCC3)C2)cnn1C 12439654 TWDVDTDODHUSMB-OAHLLOKOSA-N 304.438 2.142 0 1 DEAF COc1ccc(S(=O)(=O)N2C[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2)cc1 13147399 NEWMOKGRNPVDLF-VZAMPYOESA-N 305.399 2.138 0 1 DEAF C[C@H]1NC(=O)[C@@H]2c3[nH]c4ccccc4c3CCN3CCC=C1[C@@H]23 13372032 PLEVOJMDNFPZJV-ONUMYQOESA-N 307.397 2.327 0 1 DEAF CSCCCNC(=O)c1cn([C@@H](C)c2ccccc2)nn1 203475599 YTENQQHISKYIJZ-LBPRGKRZSA-N 304.419 2.370 0 3 DEAF CC(=O)SC[C@H](C)C(=O)N1C[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)O 28109513 FDPJYNQIWCWYSE-XYJRDEOASA-N 313.419 2.004 0 1 DEAF CC(C)(C)C(=O)N1C[C@H](F)[C@H](OCc2nc3cccnc3[nH]2)C1 2356464471 LGPMRPJREJEXEN-CMPLNLGQSA-N 320.368 2.070 0 1 DEAF CO[C@@H]1CCC([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 35272126 NVBIRSMRHIALGN-CYBMUJFWSA-N 324.768 2.065 0 1 DEAF CCCCc1ccc(-c2nc(CNC[C@H](O)CN)co2)cc1 72182322 MQNVARXTBZGMRI-MRXNPFEDSA-N 303.406 2.093 0 1 DEAF Oc1cccc(CNc2ncnc3c2ncn3[C@H]2CCCO2)c1 40918275 MNVLWJDPBMIJCW-CYBMUJFWSA-N 311.345 2.453 0 1 DEAF OCCNc1ncnc2cnc(NC3Cc4ccccc4C3)cc12 40403741 AVBSOPJNGQRINS-UHFFFAOYSA-N 321.384 2.008 0 1 DEAF COc1ccc([C@@H]2c3ccc(O)cc3O[C@H]3N=CNC(=O)[C@H]32)cc1 195388807 FTYGHHOIUQWKAV-JFIYKMOQSA-N 324.336 2.026 0 1 DEAF O=C1NN(c2ccc(C(F)(F)F)cn2)C(=O)[C@H]2CCCC[C@H]12 618014284 LQIWSFPVZTZIKP-UWVGGRQHSA-N 313.279 2.285 0 1 DEAF Cc1ccc(C(=O)N2C[C@H]3CCN(c4cccnc4)C[C@@H]3C2)cn1 299841808 PRPSOXSHEOAWQJ-IAGOWNOFSA-N 322.412 2.384 0 1 DEAF COc1c(F)cc(Cc2cnc3nc(O)nc(O)c3c2)cc1F 587368027 GSXMFGYMSJBIKC-UHFFFAOYSA-N 319.267 2.314 0 1 DEAF CCO[C@@H](C)c1nc(C)c(-c2nc3c(O)nc(O)nc3[nH]2)s1 587013756 BXZDSNZKBZJLSI-LURJTMIESA-N 321.362 2.294 0 1 DEAF O=C1CC2(c3cc(F)ccc3-c3ccc(F)cc32)S(=O)(=O)N1 13446562 DRGSCTUTYDUOTN-UHFFFAOYSA-N 321.304 2.039 0 1 DEAF COCc1cccc(-c2cc(C(=O)OC)c3n(c2=O)CCC3)c1 203461128 QZHWHZYAWGTRJI-UHFFFAOYSA-N 313.353 2.395 0 3 DEAF O=C(COc1ccccc1)NCCc1cn2ccsc2n1 4248536 XHZGTTFZQVXYKZ-UHFFFAOYSA-N 301.371 2.134 0 3 DEAF CC1CCN(C(=O)Cn2c3ccccc3c3cn[nH]c(=O)c32)CC1 20416243 BTIUZPIOKJFOGC-UHFFFAOYSA-N 324.384 2.136 0 1 DEAF CC(C)(C)OC(=O)COc1ccc2c(c1)[C@@H](O)[C@H](N)CCC2 26649692 MBXKGJLQPDURPE-GDBMZVCRSA-N 307.390 2.104 0 1 DEAF O=c1[nH]c2cc(Cl)ccc2c(O)c(-c2cccnc2)c1=O 26834203 DAVILHNWKTWRMS-UHFFFAOYSA-N 300.701 2.309 0 1 DEAF COc1cc2c(cc1O)[C@@]13CC[C@@H](OC(C)=O)C[C@H]1N(CC3)C2 14587215 VXYCUCAHNRPUDI-XWIAVFTESA-N 317.385 2.342 0 1 DEAF biogenic CCC(CC)CNc1c2n(c(=O)n(C(C)C)c1=O)C[C@@H](C)N2 82207163 GJBXXOWQLPYVJJ-LLVKDONJSA-N 308.426 2.253 0 1 DEAF CN1CCN(c2nc(O)nc3c2oc2ccc(Cl)cc23)CC1 49069685 OYBVTWJHXOTAFX-UHFFFAOYSA-N 318.764 2.487 0 1 DEAF CCCCNC(=O)[C@@]1(C)CCC(=O)N1CCOc1ccccc1 199397915 SHVVAKBAQWRLEV-GOSISDBHSA-N 318.417 2.363 0 3 DEAF N=C(N)c1cccc(COc2ccc(C(=N)N)cc2Cl)c1 96910519 XJOCZMNPRBPPQC-UHFFFAOYSA-N 302.765 2.487 0 1 DEAF C/C=C1\CN2[C@H]3C[C@@]45c6cccc(OC)c6N[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@H]5O 238765739 HTETYMBEAKZXSG-BEJNMSJQSA-N 324.424 2.141 0 1 DEAF COc1ccc(C2=C(O)Oc3cc(O)ccc3[C@H]2O)c(O)c1 238749947 WLXXVDGFMDTXNJ-OAHLLOKOSA-N 302.282 2.459 0 1 DEAF C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(c3ccc4ccccc4c3)C[C@H]12 253804824 HBCGUNKESUEQFW-JQAFLVLXSA-N 323.348 2.247 0 1 DEAF O[C@@H]1Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1 299835411 DWWSDFLAKBQENE-SFHVURJKSA-N 310.397 2.464 0 1 DEAF COC(=O)[C@H]1[C@H](c2ccc(NC(C)=O)cc2)C[C@H]2CC[C@H]1N2C 299805118 VZDGLCMFFRBUGI-TWMKSMIVSA-N 316.401 2.384 0 1 DEAF O=C1CSC[C@H](c2nc3cc(Cl)c(F)c(F)c3[nH]2)N1 587043233 JKQMDBWAQKBQSA-ZCFIWIBFSA-N 303.721 2.399 0 1 DEAF O=C(O)COCc1nc2cc(Br)c(F)c(F)c2[nH]1 587562845 GZNLFOOXKPWRLK-UHFFFAOYSA-N 321.077 2.205 0 1 DEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(Br)cc(F)c2[nH]1 587234632 HLLIVNJORANRRL-NKWVEPMBSA-N 312.142 2.314 0 1 DEAF CCC[C@H](OC(C)=O)C1=C(Br)[C@@](C)(OC)OC1=O 13379603 KZVSYNZEHWQHJE-UFBFGSQYSA-N 321.167 2.287 0 1 DEAF biogenic CC(C)n1nc(C(=O)NCCN2CCCC2)c2ccccc21 13779611 BKUHBCKBDMWTFB-UHFFFAOYSA-N 300.406 2.443 0 1 DEAF CC(=O)SC[C@H]1CC(=O)N(c2ccc(C(C)=O)cc2)C1=O 1911582522 FJFHXERKHBGYHZ-GFCCVEGCSA-N 305.355 2.048 0 1 DEAF CNCc1ccc(-n2nc3c(C(N)=O)cccc3c2Cl)cc1 45366426 QWHFPWNHELQSDQ-UHFFFAOYSA-N 314.776 2.497 0 1 DEAF COC(=O)/C=C/c1ccc(OC(C)=O)c(C/C=C(\C)CO)c1 238754996 DJSPAYAVADGYBF-IKQKLUSLSA-N 304.342 2.279 0 1 DEAF Oc1nc(O)c2ccc(-c3cnn(Cc4ccccc4)c3)nc2n1 587556650 CCOLCIYVIPPHFW-UHFFFAOYSA-N 319.324 2.348 0 1 DEAF COC(=O)[C@H]1CCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587444148 RYJYMWJYVRHEBI-PSTGCABASA-N 302.326 2.155 0 1 DEAF Cn1cnc([C@H]2CCCc3c(NS(C)(=O)=O)cccc32)c1 13580258 LYWFNHZAKZKEFI-ZDUSSCGKSA-N 305.403 2.260 0 1 DEAF CCCn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21 13672113 SKTAQIKKWKCPRN-UHFFFAOYSA-N 320.352 2.210 0 1 DEAF O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCc1ccncc1 169304358 PCPOUHKDNCIEQO-PDCGBLAGSA-N 322.408 2.457 0 1 DEAF CC1=C[C@@]2(C)O[C@H]3C(=O)N([C@@H](C)c4ccccc4)C(=O)[C@H]3[C@H]2N=C1 169342765 NULHMWKTFNYPIV-VUZNWCFFSA-N 324.380 2.289 0 1 DEAF COc1cccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(OC)CCC(=O)C3 29330780 FXPIRWWMNVRGSD-BHIYHBOVSA-N 315.413 2.331 0 1 DEAF Cc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2ccccc2)cc1 2356286662 KUALOQDEAMDNIC-WNRNVDISSA-N 311.381 2.003 0 1 DEAF C[C@H]1Cn2c(cc3ccc(C(=O)Nc4cccnc4)cc32)C(=O)N1 29126055 ANYSOYJFYNRKSS-NSHDSACASA-N 320.352 2.421 0 1 DEAF CCSC[C@@](C)(O)[C@H]1CCc2c(c(C)cc(O)c(=O)c2O)C1 72108801 ZEMCFKKDGRYFGS-APPDUMDISA-N 324.442 2.375 0 1 DEAF CCCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)C[C@@H](C)N2 82207043 WGIXNLAOXDGIRK-LLVKDONJSA-N 308.426 2.082 0 1 DEAF NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCC1 149318419 AOHYTTMQYWIGBI-SFHVURJKSA-N 322.368 2.247 0 1 DEAF CCc1nc(C)c(-c2ccc3c(O)nc(O)nc3n2)c(S)n1 587563052 PILWEEKMFGLBNL-UHFFFAOYSA-N 315.358 2.053 0 1 DEAF CN(C)C(=O)Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587197228 MJDDQYRDRZVECL-UHFFFAOYSA-N 307.353 2.425 0 1 DEAF COc1cc(C)c(S(=O)(=O)N=c2cc[nH]cc2)c(C)c1C 1194835993 RDKZNTBELUSMRC-UHFFFAOYSA-N 306.387 2.238 0 1 DEAF O=C(C1=CCCC1)N1CCc2nnc(Cc3ccccc3)n2CC1 12191599 FQQRQVPGKXDHOJ-UHFFFAOYSA-N 322.412 2.364 0 1 DEAF O=C(c1cccnc1NCc1ccc(F)cc1)N1CCOCC1 19293194 NBVPFFKUNRJKLM-UHFFFAOYSA-N 315.348 2.305 0 3 DEAF CC(C)(C)Sc1oc(N)nc1-c1ccc(P(=O)(O)O)o1 169321430 IEFJQBQEASNEOX-UHFFFAOYSA-N 318.291 2.210 0 1 DEAF CC(=O)O[C@@H]1C[C@@H]2C[C@@H](OC(=O)/C=C\c3ccccc3)C[C@@H]1N2 169352008 CCOMGSUMGPUTGC-JYQYFREPSA-N 315.369 2.068 0 1 DEAF C[C@@H]1CN(CC(=O)N2CC3(CC3)c3ccc(Cl)cc32)CCN1 205477272 AVTTYLLOANPRIU-GFCCVEGCSA-N 319.836 2.012 0 1 DEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@H](C)[C@H]4[C@@H](C2)N(C)CC[C@@]314 100800355 XENDXLLQEKTAFL-YWXIOQRHSA-N 313.397 2.179 0 1 DEAF CCNC(=O)N1C[C@H](N)[C@H](c2ccc(Cl)cc2Cl)C1 28899433 UHKRQTYPJJOITM-JQWIXIFHSA-N 302.205 2.449 0 1 DEAF CCN(CC)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccco1 2356599899 QEYHVTNPDUSNFV-JYJNAYRXSA-N 319.449 2.062 0 1 DEAF CCCC(=O)N1CC[C@]1(C)C(=O)Nc1ccc2nccnc2c1 61929657 QGCFQMPQYDALGS-QGZVFWFLSA-N 312.373 2.359 0 3 DEAF CCn1cc(C(C)=O)c(=O)c2cc(F)c(N3CCOCC3)cc21 653866715 LRQZPXPABMNSIH-UHFFFAOYSA-N 318.348 2.200 0 1 DEAF NC(=O)c1cccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c12 587087759 GOZYXUFWHNYRGX-QMMMGPOBSA-N 306.316 2.412 0 1 DEAF Nc1c(F)cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1F 587134436 GCOAIZKQXBLSKJ-UHFFFAOYSA-N 313.271 2.066 0 1 DEAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ncc[nH]c-2n1 586964063 UABKCRCPBIDYLJ-QMMMGPOBSA-N 302.363 2.352 0 1 DEAF O=S(=O)(c1ccc2nc([C@H]3CCOC3)[nH]c2c1)C(F)(F)F 586911253 GAQNHOMALPMGBS-ZETCQYMHSA-N 320.292 2.360 0 1 DEAF CC(C)(C)NC(=O)[C@H]1c2ccccc2OCC(=O)N1C1CC1 169341494 DNZYVWUCFQWCSE-OAHLLOKOSA-N 302.374 2.026 0 3 DEAF