smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)NC(C)C 2356286188 YKUXIXKPTKHWLS-XHSDSOJGSA-N 308.470 1.522 30 1 DDEF N#CCC(=O)N1CCC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1 116463228 OCSSYNQCVMBLQE-SNVBAGLBSA-N 309.333 1.225 30 1 DDEF N#CCCN(C[C@H]1CCCO1)C(=O)c1ccc2nonc2c1 299851736 JDSTXVQNUYQZEF-GFCCVEGCSA-N 300.318 1.758 30 1 DDEF N#CCNC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772648148 OGCBNLSIWYCMGC-HAQNSBGRSA-N 309.377 1.993 30 1 DDEF COCCNC(=O)[C@]1(C)OC(O)=C([C@@H](C)c2ccccc2)C1=O 101006460 HBMZZXCVPLODJN-APPDUMDISA-N 319.357 1.680 30 1 DDEF CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2nc(N)no2)[C@@H]1O 28263502 NQLHISUTCZASKI-MNOVXSKESA-N 301.306 1.209 30 1 DDEF C[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 28003664 SWKDKPVRLQUCEM-SFYZADRCSA-N 307.462 1.414 30 1 DDEF O=c1cc(CCc2ccccc2)oc2c1[C@@H]1O[C@@H]1[C@H](O)[C@H]2O 238769747 KZUWROKPMZSJPQ-TXCZRRACSA-N 300.310 1.273 30 1 DDEF CC(C)(Oc1ccc(C(N)=O)cc1)C(=O)N(CCC#N)C1CC1 299852447 SEVZUZRCIBAGIB-UHFFFAOYSA-N 315.373 1.848 30 1 DDEF C#CCOc1ccc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)cc1 587564341 QGOIEQWXRLXZQD-UHFFFAOYSA-N 300.281 1.727 30 1 DDEF CC(=O)O[C@@H]1CC(CO)=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@@H]1C(C)C 2356403872 WPJDAJHIAPRNMB-HHARLNAUSA-N 312.406 1.811 30 1 DDEF Cc1cc(C)c(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])c(C)c1 27712369 HQNSTYFJOQBALV-MHWRWJLKSA-N 319.386 1.558 30 1 DDEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)O 2356842805 MYICJSDHEXPXIY-HZSPNIEDSA-N 308.422 1.890 30 1 DDEF Cc1ncnc(N2CCOC(C)(C)C2)c1C#Cc1ccc(N)nc1 149197750 XKFVRWJKNIZZJD-UHFFFAOYSA-N 323.400 1.777 30 1 DDEF C=C1C[C@@]2(C[C@@H](OC(C)=O)C[C@](C)(O)[C@H]3CC=C[C@@H]32)OC1=O 238731475 WWSIRVJLRADAOG-JBJRXJHCSA-N 306.358 1.897 30 1 DDEF CC1(C)[C@H]2CC[C@]1(C)[C@@H](O)[C@H]2NCC(=O)N1CCC[C@H]1C#N 1857767486 ZZDLSOHMDFITLE-XWRNYUAZSA-N 305.422 1.276 30 1 DDEF NS(=O)(=O)c1ccc(CCN/C=C2\C=CC=CC2=O)cc1 104019020 UTTPLGQPVQFFHJ-ACCUITESSA-N 304.371 1.045 30 3 DDEF CC(=O)OC[C@H](CCCC1=CC(=O)OC1)CC(=O)C=C(C)CO 2356844469 NVJKTZPDXMPYAF-CQSZACIVSA-N 324.373 1.717 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@]3(COC(C)=O)C=COC=C(CO)[C@H]3C[C@@H]12 15157582 ZFUYKPMFQBCZRH-HWMZRRJGSA-N 320.341 1.464 30 1 DDEF biogenic C=C[C@]12C[C@H](OC(C)=O)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]1C(=C)CO[C@H]2O 238771798 SKZFWTVLHWTEAI-FVMKKRNSSA-N 320.341 1.113 30 1 DDEF C=C1C(=O)[C@H](OC(C)=O)C=C(C)C(=O)[C@H](O)[C@@H]2[C@H]1CC2(C)C 2356644313 BBRNVDBLOTVLMB-RSUWNVLCSA-N 306.358 1.596 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](O)[C@]3(COC(C)=O)C[C@@H]12 15115980 YPJDNPTZPPPTEV-UMKYSNGMSA-N 308.374 1.835 30 1 DDEF biogenic N#CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 149061044 CSBIYKVNSGMDKD-SSTWWWIQSA-N 324.380 1.482 30 1 DDEF C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@H](O[C@]3(C)O)[C@]2(C)C(=O)C=C[C@@H]12 256374072 CNIULSUYTFOEHN-BINFFGDSSA-N 306.358 1.443 30 1 DDEF CN(C)/C=N/C(=O)c1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12 377444194 VBPZHQPSBXLMOU-VIZOYTHASA-O 319.732 1.114 30 1 DDEF CC1=NC=C(CO)C(=CN=NC(O)=C2C=CN(C)C=C2)C1=O 1857536638 ZMMUFCQVTZUBHU-UHFFFAOYSA-N 300.318 1.985 30 1 DDEF CC1=C[C@]2(O)C(=O)[C@H](C)C[C@@H]3C[C@H]3CC[C@](C)(O)C=C2C1=O 2356448768 OCVWEFZPOQRQHM-PZYZACFDSA-N 304.386 1.949 30 1 DDEF N#Cc1nc2nc(-c3cccc(N)c3C(=O)O)[nH]c2nc1C#N 587250981 VONZPHAAIYNCTR-UHFFFAOYSA-N 305.257 1.044 30 1 DDEF COc1ccc(Cl)cc1C#Cc1cnn([C@H](C)C(N)=O)c1 587909165 KZEBLXRBXKRNGV-SNVBAGLBSA-N 303.749 1.991 30 1 DDEF C[C@H](/C=C/C=C/C(=O)NO)NC(=O)c1ccc(N(C)C)cc1 13489993 WKNOENNYEQISRB-FRKDHNBESA-N 303.362 1.489 30 1 DDEF CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)C[C@@H](C)C(=O)C=C[C@]1(C)O 2356494683 NCFULEXBOBCPCY-KGRZBAFSSA-N 312.406 1.857 30 1 DDEF CN1[C@H]([C@@H]2CS/C(=C3\C=CC=CC3=O)N2)SC[C@H]1C(=O)O 34058793 VRTHPBIMOLQLGL-GOIIRQSASA-N 324.427 1.056 30 1 DDEF in-vitro N#C[C@H]1C[C@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 208949360 QGJUIPDUBHWZPV-PQJCHLNMSA-N 315.417 1.158 30 1 DDEF O=C(C[C@H]1Sc2c(Br)cccc2NC1=O)NO 29247227 DSNUIOVYLBFSNK-SSDOTTSWSA-N 317.164 1.757 30 1 DDEF C=C1[C@H](O)C[C@@H]2[C@H](O)[C@]3(C)C[C@H](OC(C)=O)C(C)(C)[C@H]3[C@@]12O 2356777089 MMUAIEFHRONVGA-CFFDGYAUSA-N 310.390 1.013 30 1 DDEF C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)C[C@H](OC(C)=O)[C@@H]12 238761085 ZXKYODRDFWLGBW-RGCSGKGMSA-N 322.357 1.037 30 1 DDEF COCc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1[C@@H]2O 299838154 LQMAQUFRKGQVPR-OAHLLOKOSA-N 311.341 1.309 30 1 DDEF O=C(O)C1=C/C(=C2/C=C(C(=O)O)c3ccccc3N2)C=CC1=O 104031882 JJPIJLPDVXEHDS-ZROIWOOFSA-N 309.277 1.984 30 3 DDEF CC1=C/C(=C2/C=C(C(=O)NCc3ccccc3)NN2)C(=O)C=C1 100505573 YKPAXXXEIFTGRO-CCEZHUSRSA-N 307.353 1.634 30 3 DDEF CNC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1 26818169 MLFFMENLJIUTCY-RGVLZGJSSA-N 307.381 1.508 30 1 DDEF C=C(CC[C@H](O)COC(C)=O)C(C)(C)CC[C@H](O)[C@@H](C)O 2356829099 IUSMDVCKPNNJLI-SNPRPXQTSA-N 302.411 1.795 30 1 DDEF C[C@H](c1c[nH]c2ccccc12)[C@@H]1S/C(=N/CCO)NC1=O 32139464 RGZBGNYUUVQVLJ-RNCFNFMXSA-N 303.387 1.851 30 1 DDEF Cc1oc2c(c1C(=O)OCCC#N)C(=O)c1ncccc1C2=O 1857632091 HUSTYBOYXMSYLC-UHFFFAOYSA-N 310.265 1.829 30 1 DDEF N#Cc1cccc(CN[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@H]2O)c1 2356286557 DTPCMQJQNXDLRU-WJFTUGDTSA-N 308.381 1.926 30 1 DDEF CCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN(CC)[C@H]2[C@H]1F 28868431 DCLNQYSGISJOIU-QWHCGFSZSA-N 312.316 1.339 30 1 DDEF C[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2 28002119 CZHYBWYOHNUISL-BDAKNGLRSA-N 321.489 1.804 30 1 DDEF O=C(NO)[C@H](Cc1ccc(F)cc1)C(=O)NCc1ccccc1 95576972 UBULRDFJXZRBJH-OAHLLOKOSA-N 316.332 1.806 30 1 DDEF COCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC#N 653816955 DJHBGQBYQMJXOI-UHFFFAOYSA-N 309.329 1.561 30 1 DDEF COc1cc([C@@H](C#N)N2CCN(C)CC2)c([N+](=O)[O-])cc1OC 26820291 FWCDEQVXKLYVJI-CYBMUJFWSA-N 320.349 1.424 30 1 DDEF C=CCN1C(=O)S[C@H](Cc2nc3cc(OC)ncc3[nH]2)C1=O 587040014 YUFRGQBMPBRDOK-SNVBAGLBSA-N 318.358 1.759 30 1 DDEF CN(C)/C=C1/C(=O)CC(C)(C)C[C@]12c1c(cnn1C)CCN2C 963954897 MXHKPYZEHIRENW-DEQJRXDXSA-N 316.449 1.938 30 1 DDEF C=C(C)CN1C(=O)[C@H](C)S/C1=N/N=C1\SCC(=O)N1C 17108476 ZCGOKVIQOLSNEM-AIPVOCOPSA-N 312.420 1.359 30 1 DDEF CSCC[C@@H](/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O 6505902 OVOVJTOHJSSPQX-VVESDKHQSA-N 303.336 1.343 30 1 DDEF COC(=O)C(C)=C1C(=O)C[C@]2(C)O[C@@H]2CCC2=C[C@H]1OC2=O 2356542154 VGSSDIJIZFPPLT-HSMVNMDESA-N 306.314 1.238 30 1 DDEF CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]1C=C(C)CC[C@@]12CO 48643520 DFPPNUOWRKIOKO-KWRZAIAESA-N 308.374 1.583 30 1 DDEF in-vitro C=C1C[C@H](OC(C)=O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(C)=C[C@H](O)[C@@H]12 238753455 BQUVRDVKRPQXAJ-GZDTUDRRSA-N 306.358 1.609 30 1 DDEF biogenic Cn1c([N+](=O)[O-])cnc1[S@](=O)CCOc1ccc(C#N)cc1 169346992 WCUYOUYRZLDMAX-JOCHJYFZSA-N 320.330 1.387 30 1 DDEF CCCCCCCCC/N=C(\P(=O)(O)O)[PH](O)(O)O 169717889 IKCHRDRLWTXZKU-KHPPLWFESA-N 317.259 1.743 30 1 DDEF C[N+]1=C2C=C(NCCc3ccc(O)cc3)C(=O)c3[nH]cc(c32)CC1 6519823 HSEARKUCRKWKOC-UHFFFAOYSA-O 322.388 1.620 30 1 DDEF O=C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO 26726729 CCHZXNSNTYSTMZ-UHFFFAOYSA-N 306.343 1.535 30 1 DDEF N#Cc1cc(CN2C[C@H](N)[C@H](C(=O)N3CCCC3)C2)ccc1F 28955050 RAUXJRPTFVFYJX-ZBFHGGJFSA-N 316.380 1.079 30 1 DDEF C=C(CO)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](OC)C[C@@H]3O 2356793689 HLKWNCCNDMCUHL-QWKMPEQISA-N 308.374 1.343 30 1 DDEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@]12O 253387398 CYTCTRAEJYIZRX-LOPACJBASA-N 308.374 1.977 30 3 DDEF Cc1ccc(C2=CC=CN(CC(=O)C3=CC(=O)C(=O)C=C3)N2)cc1 377811494 MFVKYAOOHMVLKK-UHFFFAOYSA-N 320.348 1.873 30 1 DDEF COc1ccc(Cl)cc1C#Cc1cnc(N)c(C(=O)O)n1 587910570 IGEAETKQGVGBOK-UHFFFAOYSA-N 303.705 1.819 30 1 DDEF O=CC(C=O)c1ccc(-c2nc3ncc[nH]c-3n2)cc1[N+](=O)[O-] 587262693 ZLYPJSBLXSBYBQ-UHFFFAOYSA-N 311.257 1.361 30 1 DDEF O=C(CNS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)NO 1772633341 ULXXLQOZPVYXDU-UHFFFAOYSA-N 324.333 1.276 30 1 DDEF O=C(CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2)NO 13606194 OEOCVWYCDNVQID-UHFFFAOYSA-N 313.309 1.671 30 1 DDEF CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(=O)O 13861255 CJBSSFSBUKZFOW-RDBSUJKOSA-N 324.446 1.470 30 1 DDEF CCOc1ccccc1C1=NOC[C@]1(C)C(=O)NCCC#N 2468119 BTNTXICJFVJJIY-INIZCTEOSA-N 301.346 1.856 30 1 DDEF COc1ccc(OC)c([C@H](O)C#Cc2c(C)nc(N)nc2N)c1 45286448 QKQSFTLHFUZGOC-CYBMUJFWSA-N 314.345 1.052 30 1 DDEF CC(=O)O[C@]1(C#N)C[C@H]2O[C@H]1[C@H]1[C@@H]2N=NN1C(=O)OC(C)(C)C 254156465 PVBCASQFYFFREH-YBRCUDMCSA-N 322.321 1.338 30 1 DDEF C=CCN1CC[C@@]23c4c5ccc(O)c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c1ccc(-c2cc(C(N)=O)nc(N)n2)cc1C#N 95585310 SCDJJRASEYIMMJ-UHFFFAOYSA-N 311.345 1.731 30 1 DDEF C=C(C)CN1C(=O)[C@H](C)SC1=NN=C1SCC(=O)N1C 254135304 ZCGOKVIQOLSNEM-QMMMGPOBSA-N 312.420 1.359 30 3 DDEF C=CCN1C(=O)C(=Cc2ccc(O)cc2)C(=O)N(CC=C)C1=O 299863481 PDAQNJSSNHFGMN-UHFFFAOYSA-N 312.325 1.938 30 1 DDEF CC(C)(C)OC(=O)NCCNC1=CC(=O)C(=O)c2ccccc21 473151302 PKFRIFHIGUWGHD-UHFFFAOYSA-N 316.357 1.907 30 1 DDEF O=c1nc(/N=C\N2CCCCC2)ccn1[C@@H]1C[C@@H](F)[C@@H](CO)O1 169315051 UHBHCNGYECVVJB-PPZKLTISSA-N 324.356 1.007 30 1 DDEF CCn1cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)c(C)n1 1002351 KUNBSUULPQKRAB-OQLLNIDSSA-N 322.390 1.532 30 3 DDEF CC=CC1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@@H](C(C)=O)[C@@H]1C2 2356381922 GIKQHOXMDCDAPT-GRDNDAEWSA-N 302.326 1.883 30 1 DDEF C#CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 33891183 BZCFHXGGWYZWHL-UHFFFAOYSA-N 312.417 1.828 30 1 DDEF C=C(C)[C@@H](O)Cc1c(OC)c2ccc3c(c2n(C)c1=O)OCO3 14682515 KWKLMCSZRFVKJI-LBPRGKRZSA-N 317.341 1.755 30 1 DDEF biogenic C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]12 70454914 YFPJBKYKFAPKTA-ARLBYUKCSA-N 302.326 1.881 30 1 DDEF biogenic,in-vitro CCN1C(=O)/C(=N\NC(=S)N2CCCC2)c2ccccc21 45336226 PRGSRDTWZWQSEV-SSZFMOIBSA-N 302.403 1.728 30 1 DDEF OC[C@@H]1Nc2ccc(C#Cc3cccnc3)cc2[C@@H]2NCC[C@H]12 95664596 UMECWICTJHPSIN-AYOQOUSVSA-N 305.381 1.918 30 1 DDEF Cc1c(O)ccc2c1[C@@H](c1cccc(C#N)n1)N[C@H](C(=O)O)C2 963509625 ONHWAWGSXYMQSG-XJKSGUPXSA-N 309.325 1.656 30 1 DDEF CC(=C[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1O[C@@H]1C 2356453732 JEIOGENOOQCFDS-MQQBBGIKSA-N 323.389 1.119 30 1 DDEF COC1=CC(=O)C=C2CCCCC(=O)CC[C@H](C)OC(=O)[C@@]21O 2356492272 ZJRRBLMTRFXLMZ-APPDUMDISA-N 322.357 1.612 30 1 DDEF N#Cc1cccc(CN[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@H]2O)c1 2356637812 GTJNUERTSZVKGK-WNRNVDISSA-N 309.369 1.321 30 1 DDEF O=C(C[C@@H]1CSc2nc(Cc3ccccc3)cc(=O)n21)NO 28528970 AXSSRKIBLAICSW-GFCCVEGCSA-N 317.370 1.376 30 1 DDEF N#Cc1c(N)c(C(=O)Nc2ccc(C(=O)O)cc2)n2c1CCC2 45261888 RWBMZYOEMMCGNT-UHFFFAOYSA-N 310.313 1.839 30 1 DDEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C=C(C)NN[C@@H]1C=O 963611164 QDRDAJOGMGWSSU-UDTVLSCZSA-N 317.389 1.012 30 1 DDEF CCCCn1c(O)c(/C(C)=N/Cc2cccnc2)c(O)nc1=O 1779664470 PCFGWYYRIZEJFR-WOJGMQOQSA-N 316.361 1.859 30 1 DDEF N#Cc1nc([C@H](CO)N(Cc2ccccc2)C(=O)O)oc1N 6579756 SZAYETSHPYTHGG-NSHDSACASA-N 302.290 1.342 30 1 DDEF NS(=O)(=O)c1ccc(C#Cc2ccc(=O)n(C(F)F)c2)cc1 40981190 NGMLZRLOVANOEB-UHFFFAOYSA-N 324.308 1.291 30 1 DDEF CC1=C(CNC(=O)NO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1 45260677 YRWRKJUOJCPUNB-HNNXBMFYSA-N 304.346 1.362 30 1 DDEF Cc1cnc2c(c1)C(=O)C1=C(C2=O)[C@H]2OC(=O)C[C@H]2OC1(C)C 5822336 VYFWHOTYQKJMNE-ABKXIKBNSA-N 313.309 1.559 30 1 DDEF CC(C)C[C@H](NC(=O)[C@H](S)[C@@H](N)Cc1ccccc1)C(=O)O 13861254 CJBSSFSBUKZFOW-MELADBBJSA-N 324.446 1.470 30 1 DDEF C=C[C@@H]1C=C2C(=O)C(O)=C3[C@H](CC[C@H](O)C3(C)C)[C@@]2(O)[C@@H](O)C1 2356327762 HXKUYVGKSNPPHQ-CTAPKJGVSA-N 320.385 1.403 30 1 DDEF Cc1cccc(C#C[C@@]2(O)C[C@@H]3CC[C@H](C2)N3S(C)(=O)=O)c1 103293059 LODLLRMOQYZKNX-FVQHAEBGSA-N 319.426 1.664 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30 1 DDEF Cn1c(-c2ccc(/C=N/NC3=NCCN3)cc2)c[n+]2ccccc12 6072360 UVEZWZLXMBIUHJ-CIAFOILYSA-N 319.392 1.314 30 1 DDEF CC(=O)O[C@H](C)[C@@H](C=CC=C[C@@H]1C=CC(=O)CO1)OC(C)=O 2356588410 UEXDCYBJECAQMX-HFBAOOFYSA-N 308.330 1.506 30 1 DDEF COc1cc(O)ccc1CN=C1C(=O)[C@](C)(O)C(=O)C=C1C 2356594073 IATGCYDWADNGPJ-MRXNPFEDSA-N 303.314 1.191 30 1 DDEF CC1=C[C@H]2Oc3c(cc(O)cc3NC(=O)[C@@H](C)C1=O)CC[C@@H]2O 2356730309 WSDCKSMAFSJOAH-QCZZGDTMSA-N 317.341 1.550 30 1 DDEF C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1/NC(=O)C(=O)NC1=O 238760950 NMYIPKXDNJVHNS-UKTHLTGXSA-N 323.352 1.745 30 1 DDEF CC1(C)OC2=C(C[C@H]3[C@@H]1CC[C@]3(C)O)C(=O)[C@]1(O)CO[C@@H]2C1 2356402054 XJXFAXABLHFWSI-YTUFUYLDSA-N 308.374 1.319 30 1 DDEF COc1cc(O)c2c(c1O)C(=O)C1=C(CO[C@](C)(OC)C1)C2=O 15248733 CJSFAAOEUUKNEL-INIZCTEOSA-N 320.297 1.565 30 1 DDEF biogenic C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CCC(=O)/C=C\C(=O)O1 149498408 BKJDRLKIIICLOD-SWLVRXGBSA-N 310.346 1.466 30 1 DDEF C[C@@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO 96910097 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314.359 1.742 30 1 DDEF in-vitro CC=C(C)C(=O)O[C@@H]1C=C(COC(C)=O)C(=O)[C@@H](O)[C@H]1C(C)C 2356691017 UOJDYMLVAJQOPR-YCPHGPKFSA-N 324.373 1.570 30 1 DDEF COc1cccc(CCn2cccc(/C=C/C(=O)NO)c2=O)c1 143787728 MAKZKVULZPYPKE-BQYQJAHWSA-N 314.341 1.618 30 1 DDEF CN(C)CCc1c(C#N)[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 13605877 OFZANCWKLBDRHQ-LBPRGKRZSA-N 312.373 1.795 30 1 DDEF N#Cc1c(N)[n+]([O-])c2cc(-c3ccc([N+](=O)[O-])cc3)ccc2[n+]1[O-] 101230613 OXMMCODXFKUKNI-UHFFFAOYSA-N 323.268 1.136 30 1 DDEF COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cnc(C#N)cn1 87612921 MPRDNOMNCNFWHJ-UHFFFAOYSA-N 314.261 1.909 30 1 DDEF CCCc1cc(C2=N[C@H](C(=O)NO)CO2)cc(OC)c1OC 6729 DGGKRIGJIQRXQD-NSHDSACASA-N 308.334 1.307 30 1 DDEF C[C@@H]1NC(=O)C(=C(O)[C@H]2[C@H]3CC[C@H](O)C[C@H]3C=C[C@H]2C)C1=O 2356794606 HZZIDRVMYJTNSW-NMIFLECGSA-N 305.374 1.485 30 1 DDEF CNC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)C(=O)CS)C(C)(C)C 34801688 BJBDOOZTEPGOJP-CMPLNLGQSA-N 316.467 1.425 30 1 DDEF O=C1C(Br)=C[C@H]2[C@H]3C=C[C@](Br)(C3=O)[C@@H]12 1626469 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308.374 1.977 30 3 DDEF biogenic CC(=O)N(C(C)=O)c1c(C#N)n(O)c2cc(Cl)ccc2[n+]1=O 139702518 QJJYBGRBLQZWCK-UHFFFAOYSA-N 321.700 1.218 30 1 DDEF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N/O)CC[C@]3(O)[C@H]1C5 195231379 CLPBJGCCZGTRGI-LGEYTZCWSA-N 316.357 1.006 30 1 DDEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13O[C@@H](C)O[C@H]1CC(=O)[C@@]23C 96903623 XMWHEBMEUKAQBG-PBLZEVOMSA-N 306.358 1.993 30 1 DDEF O=C(CCC1=CCN(CCc2ccc([N+](=O)[O-])cc2)C1=O)NO 95579713 XFDOOILCFVOGPC-UHFFFAOYSA-N 319.317 1.192 30 1 DDEF CCN(CC)CCNc1c(C#N)n(O)c2cc(F)ccc2[n+]1=O 377811189 PQXPTTMSDCOJOQ-UHFFFAOYSA-N 320.348 1.558 30 1 DDEF N#Cc1ccc(NC(=O)N2CC[C@@H](O)c3ccc(C=O)nc32)nc1 1772655828 MRXRBBORLMYETQ-CYBMUJFWSA-N 323.312 1.636 30 1 DDEF COc1cc2c(cc1OC[C@H]1CO1)N=C[C@@H]1CCCN1C2=O 3981635 FKAJITXNKPMLAE-WDEREUQCSA-N 302.330 1.793 30 1 DDEF NC(N)=N/N=C/c1c(-c2cc(O)ccc2O)nc2sccn12 28476227 HLZSPIBWGCWLNZ-OMCISZLKSA-N 316.346 1.081 30 1 DDEF Cc1cc(O)c2c(c1)[C@@H](NN)C1=C2C(=O)c2cccc(O)c2C1=O 2356867171 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CO[C@]12C#C/C=C/C#C[C@@H](O)[C@]3(CCC1)O[C@@]23c1cccc(O)c1 103013781 OPDNBKQWZXCVNZ-UFXHPCKBSA-N 322.360 1.863 30 1 DDEF COC(C)(C)[C@@H]1CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@]1(O)CO[C@H]3C1 2356721591 JVUNGKKTZPIEMK-ACPUWCFLSA-N 322.401 1.973 30 1 DDEF O=C(CCCCCNC(=O)NC(=O)c1ccc(F)cc1)NO 49046758 FFOBSVYYGFGUBV-UHFFFAOYSA-N 311.313 1.331 30 1 DDEF CCCc1c(O)ccc2c1O[C@](C(=O)O)(/C(C#N)=N/C)CC2=O 587470600 UIWPZJKIKYZXSL-HZGBGQKMSA-N 316.313 1.728 30 1 DDEF Cn1cccc1[C@]1(CC#N)N[C@H](C(=O)O)Cc2cccc(F)c21 962923342 QOZLTVDVUVEIFI-GUYCJALGSA-N 313.332 1.920 30 1 DDEF C#CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO 1911584026 CRGRPPMZLMMPLY-INIZCTEOSA-N 308.337 1.981 30 1 DDEF C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=C[C@H]2OC(C)=O)C=CC(=O)[C@H]1C 2356560382 XZQPRVVPPFMDEK-PWSPDLBXSA-N 304.342 1.326 30 1 DDEF C[Si](C)(C)C#Cc1ccc([C@H](CO)OCC(=O)NO)cc1 211541128 MJZOEGWBLTZURL-AWEZNQCLSA-N 307.422 1.471 30 1 DDEF CCCCCCCCN(C)C(=O)CC(=O)N[C@H]1CCOC1=O 43177281 SKEJLCZSMAREAL-ZDUSSCGKSA-N 312.410 1.627 30 1 DDEF COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc1 40379330 BCDGPCSDPINDJS-UHFFFAOYSA-N 321.292 1.432 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](O)[C@@]3(COC(C)=O)C[C@H]12 146463868 YPJDNPTZPPPTEV-AZQFOKQKSA-N 308.374 1.835 30 1 DDEF biogenic COc1ccc(C2(C#N)CCN(CC(=O)NO)CC2)cc1OC 13588519 VRUGXMNNKXUAGT-UHFFFAOYSA-N 319.361 1.066 30 1 DDEF C=CCC1=C[C@@]2(OCOCC)C[C@H](O)C(C)(C)[C@@H](C1=O)C2=O 2356417827 NJKVLNNNDHWVKD-GDZNZVCISA-N 308.374 1.797 30 1 DDEF C=C1[C@@H](C)C[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)C=C1[C@@H](OC)O[C@@H](OC)[C@@H]12 103168233 KFRZYNUEUBAILG-UQHHHJTPSA-N 310.390 1.458 30 1 DDEF CC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1\SCCN1C 27880882 OZRMQNVTYBKZRR-WKSPDDFDSA-N 305.403 1.295 30 1 DDEF COC1=CC(=O)/C(=C(O)\C=C/c2ccccc2)C(=O)[C@]1(C)O 238781328 SASIPXDKBHBLOH-JUBCUCDZSA-N 300.310 1.945 30 1 DDEF C#CCNC(=O)C1=C[C@H](C2CC2)[C@@H](CCCO)[C@H](OCC)O1 95798316 GPOIXRBWWGESBD-CKEIUWERSA-N 307.390 1.427 30 1 DDEF CCCc1cc(O)n2nc(CC(=O)N3CCCC3)c(C#N)c2n1 263620432 FQAYMIOMNWQTCJ-UHFFFAOYSA-N 313.361 1.424 30 1 DDEF in-vitro COc1ccc(Cl)cc1C#Cc1c(C)nc2nc[nH]n2c1=O 587912418 OHRVRFVEEJSPDU-UHFFFAOYSA-N 314.732 1.788 30 1 DDEF C[C@@H]1CC/C(=N/Nc2ccccn2)c2ncc(C(=O)O)c(=O)n21 100760819 DFXCITVLCIPLJK-MIXBIVSBSA-N 313.317 1.508 30 1 DDEF CC1=CC(=O)[C@]2(C)C1=CC(=O)[C@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]21 74354237 CHTGFNQFMFSMRT-KSPIPWELSA-N 316.353 1.206 30 1 DDEF O=C1C=C(c2ccc(O)c(O)c2)C(=O)[C@]1(O)c1ccc(O)cc1 14556336 PUKDKINDUPUZLE-KRWDZBQOSA-N 312.277 1.226 30 1 DDEF biogenic O=C(O)/C=C(\C(=O)CC(=O)O)C1=Cc2ccc(O)cc2OC1 215962551 WKBLWDNPQQYILN-WZUFQYTHSA-N 304.254 1.223 30 1 DDEF CSCC[C@H](N)C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12 49033373 MIWBLRIWDZAQDT-JSGCOSHPSA-N 316.430 1.799 30 1 DDEF Cc1c(-c2ccc(C#N)cc2)nc(N)nc1N1CCN(C)CC1 40429699 IJNQMDBYMJTFDZ-UHFFFAOYSA-N 308.389 1.658 30 1 DDEF N/C(=N\O)Nc1ccc(Cc2ccc(N/C(N)=N/O)cc2)cc1 95582935 GGOLUHSSULHRQC-UHFFFAOYSA-N 314.349 1.509 30 1 DDEF C=C(C)[C@@H](O)[C@@H](O)c1c(OC)c(OC)cc2ccc(=O)oc12 238777004 USBKHQAQEKLUQV-KGLIPLIRSA-N 306.314 1.781 30 1 DDEF NC(N)=Nc1nc(-c2cccc(CNC(=O)C3CC3)n2)cs1 13600769 IKUGZJUEUBABRQ-UHFFFAOYSA-N 316.390 1.136 30 1 DDEF NC(=O)/N=C(/NCCCc1ccccc1)NCCc1c[nH]cn1 49014129 INJHTQJNDUHTDR-UHFFFAOYSA-N 314.393 1.199 30 1 DDEF CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C)c2n1 4238232 QNPKVRVAPYHLSR-UHFFFAOYSA-N 306.329 1.694 30 1 DDEF COC[C@H](O)COc1ccc(NC(=O)CC[S+](C)C)cc1 26994376 UDXMWGSJLUYWGA-ZDUSSCGKSA-O 314.427 1.279 30 1 DDEF CC(=O)OC[C@]12O[C@]34C=C(C)C(=O)C[C@]3(C)[C@@]1(C)[C@H](O)C[C@H]2O4 34827017 RKLCSLYSBLMPLN-HDKMNVHJSA-N 322.357 1.110 30 1 DDEF COc1ccc(Cc2nc3nc(C#N)c(C#N)nc3[nH]2)c(F)c1 587148113 ARHKYWXOYQSDOX-UHFFFAOYSA-N 308.276 1.835 30 1 DDEF Cc1ncnc(N2CC[C@@H](O)[C@H](C)C2)c1C#Cc1ccc(N)nc1 200069390 OTPKQCACWIBVNP-MLGOLLRUSA-N 323.400 1.369 30 1 DDEF CN(C)C(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1[N+](=O)[O-] 1536659 MYGCAAVQWIJGGU-BXKDBHETSA-N 311.725 1.499 30 1 DDEF CC(C)N(C(=O)C12C3[C@H]4C5(C#N)C([C@@]41C#N)[C@]2(C#N)[C@H]35)C(C)C 105495740 KAKSBSXQVDCOTR-CSPMGUJJSA-N 306.369 1.681 30 1 DDEF C/C=C(\C)C(=O)O[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1C(C)C 238730900 UOJDYMLVAJQOPR-KOPIJTNESA-N 324.373 1.570 30 1 DDEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C(=O)C=CN[C@@H]1C 963629224 AUGKGSNHKOCZON-RVPKQNPDSA-N 302.374 1.508 30 1 DDEF O=S(=O)(/N=C(\O)Nc1nccs1)n1cnc2ccccc21 5975025 ROZYCXTTXBXJCM-UHFFFAOYSA-N 323.359 1.612 30 1 DDEF CN(O)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 13605983 LQNARLUQOXZRFO-UHFFFAOYSA-N 317.322 1.525 30 1 DDEF CN(C)P(=O)(/C(N)=N/Nc1ccc([N+](=O)[O-])cc1)N(C)C 17218321 ALDMZBBSWIXUTK-UHFFFAOYSA-N 314.286 1.553 30 1 DDEF NNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 1857572642 YLKSAVDRLVQMBA-VIZOYTHASA-N 304.331 1.317 30 1 DDEF C=CCONC(=O)CN1C(=O)S/C(=C\c2ccccc2)C1=O 1857573076 PYNUTFLGXBJOMQ-XFXZXTDPSA-N 318.354 1.957 30 1 DDEF COC1=C(O)C=C2C(=O)C(=O)NC3=Cc4ccc(O)cc4[C@@H]1[C@@H]32 2356366617 MWWSVWOTJAIVOP-ZIAGYGMSSA-N 311.293 1.501 30 1 DDEF COC1=C(O)C(=O)c2c(cc3oc(C(C)=O)c(O)c3c2O)C1=O 13298722 UTQKMDZXMYCSCI-UHFFFAOYSA-N 318.237 1.842 30 3 DDEF biogenic,in-vitro CCCCCCCCc1cn2c(n1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2CO 169697535 OMVDIWMZQBJVFN-AJNGGQMLSA-N 312.410 1.088 30 1 DDEF N=c1nc2c(ccn2-c2ccnc(C#CC3(O)CCC3)c2)c[nH]1 1857539283 JXIRKKOAAHMSKB-UHFFFAOYSA-N 305.341 1.495 30 1 DDEF O=C(Nc1cccc(F)c1)[C@@H]1C(=O)N(O)C(=O)c2ccccc21 103138316 STFNWTMRBYIMLT-CYBMUJFWSA-N 314.272 1.920 30 1 DDEF CN1C(=O)c2ccccc2NC(=O)[C@@]12O[C@H]2c1ccccc1O 2356679886 LIVVOGAMSWUUDK-WMLDXEAASA-N 310.309 1.884 30 1 DDEF COC1=C(C(=O)C[C@@H](C)O)C(=O)[C@@](C)(/C=C/C=C/[C@@H](C)O)O1 40873894 YZTKWXBVDPNYJD-BNAPRAKMSA-N 310.346 1.036 30 1 DDEF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N/O)CC[C@@]3(O)[C@H]1C5 253695682 CLPBJGCCZGTRGI-NDORLERJSA-N 316.357 1.006 30 1 DDEF CCCN1CCN(S(=O)(=O)[C@H]2O[C@H]2c2ccccc2)CC1 26296357 WURRCRKUDNLQPF-LSDHHAIUSA-N 310.419 1.441 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@H]1CC=C(C)[C@]12O 2356653327 BIOTYLLSAUIAJX-BIRVMNRLSA-N 306.358 1.753 30 1 DDEF COC(=O)CCC(=O)NCCCCCN(O)C(=O)CC(C)C 14721417 HXFAPJCUUWBIQZ-UHFFFAOYSA-N 316.398 1.490 30 1 DDEF biogenic O=C(CC1CCCCC1)Nc1cnc(C(=O)NO)c(O)c1CO 653805813 QKRPKGCBESPBSP-UHFFFAOYSA-N 323.349 1.307 30 1 DDEF N#Cc1cccc(-c2nnc(NC(=O)C[C@H]3CCN(C#N)C3)o2)c1 1857608071 MKWLTURTVIPRDG-GFCCVEGCSA-N 322.328 1.740 30 1 DDEF N#Cc1cccc(CN[C@@H]2[C@H](c3ccccc3)C[C@H](O)[C@H]2O)c1 2356286556 DTPCMQJQNXDLRU-INDMIFKZSA-N 308.381 1.926 30 1 DDEF C=C1C[C@@H](O)C2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)CCC1=O 2356703815 VPGGXYRENLSQCT-HUUCEWRRSA-N 320.341 1.388 30 1 DDEF O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1ccccc1 145901974 AVXZPKIGFIERKM-UHFFFAOYSA-N 317.326 1.702 30 1 DDEF N#Cc1ccc([C@@H](CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1 13757386 VPJCFBWLVYCZOX-OAHLLOKOSA-N 319.320 1.771 30 1 DDEF COc1cc([C@@H]2C[C@H]3O[C@H]2C(CO)=CC3=O)cc(OC)c1O 2356710905 YUDGIXGFWMDHHD-IETSOEAISA-N 306.314 1.152 30 1 DDEF C=C1C(=O)O[C@H]2CC(C)=C3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3C[C@H]12 238753646 PHMCCYUSORUPSX-NLIDSEJHSA-N 306.358 1.897 30 1 DDEF CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO)CCC(C)=C[C@H]3O[C@H]1[C@@]21CO1 256547709 DFPPNUOWRKIOKO-FFRIZKCHSA-N 308.374 1.583 30 1 DDEF endogenous,in-man N#Cc1ccc(Nc2nc(N)cc(-n3ccc(CO)n3)n2)cc1 1772582458 NMBKNACBCUDEER-UHFFFAOYSA-N 307.317 1.352 30 1 DDEF CC(=O)O[C@@H]1CCc2c3c(n(C)c21)C(=O)C(N1CC1)=C(C)C3=O 13558549 VPXNXSISGWGQGK-LLVKDONJSA-N 314.341 1.544 30 1 DDEF COC1=C[C@H]2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3)CC1=O 14709644 BJJRDCBDIOEIKD-IUUKEHGRSA-N 315.369 1.676 30 1 DDEF biogenic CCOC(=O)Cc1n[nH]c2c1[C@H](c1ccoc1)[C@@H](C#N)C(=N)O2 169691052 FJXBJVKGAAUIJK-BXKDBHETSA-N 314.301 1.750 30 1 DDEF C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(COC(C)=O)CC[C@@H]1O 2356587915 BXUMVLFGZURENL-JONQDZQNSA-N 322.357 1.036 30 1 DDEF O=C1C=CC=C/C1=C1/NN=C(SCC(=O)N2CCCCC2)O1 135824690 KZDCJZBODQFPAX-SDNWHVSQSA-N 319.386 1.530 30 3 DDEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C=C(C)[C@]1(O)CC=C(C)[C@H]21 238763463 AQLJPXZDBOTABF-SOXILONMSA-N 304.342 1.673 30 1 DDEF CCCCC/N=C(/N)N/N=C/c1n[nH]c2ccc(OC)cc12 13741870 BVNHPTDEYQDPMU-VCHYOVAHSA-N 302.382 2.000 30 1 DDEF COC(=O)[C@@H]1C(=O)/C(=C/Nc2ccc(N)cc2)C(=O)CC1(C)C 103839248 VQTTVPBJIKTFSD-TZIYXEQSSA-N 316.357 1.922 30 3 DDEF O=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)C2)c1ccc(F)cc1 40977063 WATGOESBZSAATK-UHFFFAOYSA-N 314.272 1.992 30 1 DDEF C=C1C(=O)[C@H](OC(C)=O)/C=C(/C)C(=O)[C@@H](O)[C@@H]2[C@@H]1CC2(C)C 104368178 BBRNVDBLOTVLMB-RRUSGRESSA-N 306.358 1.596 30 1 DDEF in-man N#C[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@H](C1)C[C@@](O)(C3)C2 100492199 SYOKIDBDQMKNDQ-IGEWIKJLSA-N 303.406 1.174 30 1 DDEF N#CCC(=O)N1CC[C@@]2(CCN(c3ncnc4[nH]ccc34)C2)C1 1911575052 XYRIHYUDZNWJCW-MRXNPFEDSA-N 310.361 1.300 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@H](C)[C@H]1C=CC(=O)[C@]12COC(C)=O 14501147 JXWSZJFKMWKXNM-RDSOLTMISA-N 304.342 1.819 30 1 DDEF C=C(C)CN1CC[C@@H](O)[C@@H](N2CCN(c3ccccc3)CC2)C1 169367262 FXAZQVJTEBXRSV-RBUKOAKNSA-N 315.461 1.820 30 1 DDEF O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)N2CCCCC2)c1 1651567 VSBGCTLSYZTBDP-NTEUORMPSA-N 308.363 1.995 30 1 DDEF CN(C)CCCC(=O)Nc1ccc2oc(C(=O)NO)cc2c1 299855287 AWESMOOVCFUBEK-UHFFFAOYSA-N 305.334 1.832 30 1 DDEF C=C(C)[C@H](O)[C@H](O)c1c(OC)c(OC)cc2ccc(=O)oc12 2356398042 USBKHQAQEKLUQV-UONOGXRCSA-N 306.314 1.781 30 1 DDEF CC1=C(N2CC2)C(=O)C(COc2ccccc2)=C(N2CC2)C1=O 102207470 PGIRWRHACRHAKI-UHFFFAOYSA-N 310.353 1.377 30 1 DDEF CC1=C(C)[C@]2(C)Cc3c(O)c(O)c(O)c(C)c3C(=O)[C@@]2(O)C1=O 2356671416 YKRJBZOAJFAGBE-IRXDYDNUSA-N 318.325 1.507 30 1 DDEF CC(=NCCN1CCOCC1)c1cc2ccccc2oc1=O 2356847136 OTZKWMKLZISFDQ-UHFFFAOYSA-N 300.358 1.934 30 1 DDEF O=C(NCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NO 84669303 GKMHOQOLPKVIEQ-HNNXBMFYSA-N 313.357 1.603 30 1 DDEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(C)=O)CC(=C)[C@@H]1CC[C@@](C)(O)[C@H]21 238783470 BOGLHGTVFPSTPV-YGYYXPQVSA-N 306.358 1.753 30 1 DDEF O=C(/C=C/c1ccc2c(c1)nc(-c1ccncc1)n2CCO)NO 147783750 CLSQCMFFPCSKFA-DUXPYHPUSA-N 324.340 1.609 30 1 DDEF C=C(CC/C=C(\C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O 140424143 OKFIHTSZDXUGQB-JMUNMBIQSA-N 311.334 1.117 30 1 DDEF COC(=O)C1=C(C[C@H](C)OC)O[C@](C)(C=CC=C[C@H](C)O)C1=O 2356401323 ZODVRKGDQOPOSN-NVGCLXPQSA-N 324.373 1.690 30 1 DDEF CC(=O)N1CCC2(CC1)CC(=O)c1cc(C(=O)NO)ccc1O2 73223131 AZGGPTKZXQRFDL-UHFFFAOYSA-N 318.329 1.152 30 1 DDEF COC1=CC(=O)c2c(cc3oc(C)cc(=O)c3c2O)[C@@]1(C)O 14684945 BBYBQQJQBBMKBQ-MRXNPFEDSA-N 302.282 1.741 30 1 DDEF biogenic O=C(Cc1ncc[nH]1)Nc1ccc2cc(C(=O)NO)sc2c1 96924303 BHJXYEREDHNZOR-UHFFFAOYSA-N 316.342 1.925 30 1 DDEF CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC#N 653821023 KWFIYDUIDXAZPZ-UHFFFAOYSA-N 323.356 1.951 30 1 DDEF O=C(O)[C@H]1CCCN(CCO/N=C/c2cccc([N+](=O)[O-])c2)C1 1857598615 NYZJCQPZVLDEBL-RKPNYOAGSA-N 321.333 1.742 30 1 DDEF CC(=O)C1=C(O)S[C@H](COC(=O)Cc2ccccc2)C1=O 100846578 SMZVSRREXSCELU-LLVKDONJSA-N 306.339 1.815 30 1 DDEF C=C(CCC=C(C)C(=O)O)[C@@H]1CN[C@@H](C(=O)O)[C@H]1CC(=O)O 2356617038 OKFIHTSZDXUGQB-GMXVVIOVSA-N 311.334 1.117 30 1 DDEF Nc1ccc(-c2ccc(/C=N/N3C(=O)N=C(O)[C@H]3O)o2)cc1 2005114 XRYIVRKCTDPVRE-DFWYYUMKSA-N 300.274 1.573 30 1 DDEF O=C(CCCCNc1c(Nc2ccccc2)c(=O)c1=O)NO 1857768005 IAGAIPGZOYJZOQ-UHFFFAOYSA-N 303.318 1.114 30 1 DDEF COC[C@@H](O)COc1ccc(NC(=O)CC[S+](C)C)cc1 26994370 UDXMWGSJLUYWGA-CYBMUJFWSA-O 314.427 1.279 30 1 DDEF CC(=O)N(O)CC[C@@H](c1ccccc1CCO)P(=O)(O)O 72107363 BMRNXJROUCANLA-ZDUSSCGKSA-N 317.278 1.068 30 1 DDEF COc1ccc(OC)c2c1C[C@H](C)N[C@]21C(=O)C=CO[C@H]1C 963614799 YTLUZRUJKSELFP-PSVSLLHZSA-N 303.358 1.935 30 1 DDEF Cc1cc(NN/C=C2\C=CC=CC2=O)nc(N2CCOCC2)n1 13122886 BBKLMCSCBWOCGI-ACCUITESSA-N 313.361 1.117 30 3 DDEF C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C(C)=CC(=O)[C@H]3[C@H](OC(C)=O)[C@H]12 238765531 DUMIUCUMEIGYLV-RSLJUAEVSA-N 304.342 1.817 30 1 DDEF CCCc1sc(N)nc1-c1nc2nc(C#N)c(C#N)nc2[nH]1 587013774 YMNDNTLJJPGQII-UHFFFAOYSA-N 310.346 1.754 30 1 DDEF CCOC(=O)[C@]1(CCC#N)NCCc2c1c(C(C)C)nn2C 962905377 DNLOQDAPDOJJNW-MRXNPFEDSA-N 304.394 1.751 30 1 DDEF O=C1C(Cl)=C(N2CCC[C@H]2CO)C(=O)c2c(O)ccc(O)c21 5498627 HYRPQMWVJVEKAC-ZETCQYMHSA-N 323.732 1.384 30 1 DDEF 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C[C@@H]1C[C@@H](O)CC=CC(=O)c2c(O)cc(O)cc2CC(=O)O1 2356378811 WOBBLYPFZHAXLD-KOLCDFICSA-N 306.314 1.466 30 1 DDEF C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccccc1C(=O)O 2356818082 DQIXALFYRXJBCQ-RDBSUJKOSA-N 312.369 1.458 30 1 DDEF C[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@@]1(N)[C@H]2C 169295301 OQDDBYZZDVFWSE-WIFXODHISA-N 319.368 1.384 30 1 DDEF CN1CCN(c2nc(-c3ccc(F)cc3)c(C#N)c(=O)[nH]2)CC1 3649661 UNYSJDHPCXEAMD-UHFFFAOYSA-N 313.336 1.199 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(COC(C)=O)=CCC[C@]1(C)O[C@H]21 2356425096 FLKBAKIHWWXMFX-YCCFLXJFSA-N 322.357 1.276 30 1 DDEF O=C(O)CCCCO/N=C(\Cn1ccnc1)c1ccccn1 27190203 GFZADAUSKRRDKH-NBVRZTHBSA-N 302.334 1.954 30 1 DDEF C=C[C@]1(C)CCC2=C(C1)[C@H](O)C[C@@H]1C(CO)=CC(=O)[C@H](O)[C@@]21C 2356618045 BUUHDERFHDMSIH-FDMITFGQSA-N 318.413 1.909 30 1 DDEF CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(C#N)cn2)CC1 299825247 DWSGGILHURQSQX-UHFFFAOYSA-N 305.338 1.276 30 1 DDEF O=C(NO)c1ccc(O[C@H]2CCN(c3ccccc3)C2=O)cc1 299866547 WDZIUWZSKDWKAK-HNNXBMFYSA-N 312.325 1.990 30 1 DDEF CC(C)(SCc1nc2nc(C#N)c(C#N)nc2[nH]1)C(=O)O 586958937 IRXZWFDPTZQEIH-UHFFFAOYSA-N 302.319 1.193 30 1 DDEF COc1ccc([C@@H]2[C@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)cc1 103230857 IPCBLABCVDBYCB-CFVMTHIKSA-N 312.329 1.130 30 1 DDEF CN(C)/C(=N/CCCn1nc(-c2ccccc2)ccc1=O)NC#N 27215236 ULKJVDYZAJIKER-UHFFFAOYSA-N 324.388 1.289 30 1 DDEF O=C(C#Cc1cccc2ccccc12)NCc1cc(=O)[nH]cn1 23339509 JNDAVQIXWCEIOM-UHFFFAOYSA-N 303.321 1.591 30 1 DDEF C=C1[C@H]2O[C@@H]3C=C(C)CC[C@]3(COC(C)=O)[C@@]1(C)[C@@H](O)[C@@H]2O 2356699982 QACASEBBOVNHKN-NWHWRWDZSA-N 308.374 1.341 30 1 DDEF N#Cc1ccc(OCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 587191662 UEBHGDMLTFKUAA-UHFFFAOYSA-N 300.709 1.821 30 1 DDEF CC(C)CCCCC[C@@H](O)C#CC#C/C=C\OC[C@@H](O)CO 14650186 XCNNHGIVBBMIGV-FIDOTLROSA-N 308.418 1.844 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@H]12)[C@@](C)(O)C[C@H]3OC(C)=O 2356658288 MXMUFVLAHJLHRL-PZTQFUAISA-N 306.358 1.897 30 1 DDEF COC(=O)[C@]12Oc3cccc(O)c3C(=O)C1=CC[C@H](C)[C@H]2O 2356747940 HXSZKRRJAFIQEN-YOPRPIMNSA-N 304.298 1.206 30 1 DDEF CCCCCCCNC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C 43834843 GMDMVIVFFXESDQ-ZDUSSCGKSA-O 302.439 1.806 30 1 DDEF O=C(NO)[C@@H](Cc1ccccc1)C(=O)NCc1cccc(F)c1 95574425 GVHHTNDTNQCVTM-HNNXBMFYSA-N 316.332 1.806 30 1 DDEF NC(N)=NC(=O)c1ccc2c(c1)[C@H](O)c1cc(Cl)ccc1-2 299839389 RCDPDAUUEOMCMF-ZDUSSCGKSA-N 301.733 1.816 30 1 DDEF CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1cccc(C(=N)NO)c1 653805753 FIURCVVMTRLPNH-SNVBAGLBSA-N 324.337 1.062 30 1 DDEF NS(=O)(=O)c1cccc(/N=C/[C@@H]2C(=O)Nc3ccccc32)c1 169726558 QDRYDAKIFWXSTA-YRUBURHZSA-N 315.354 1.772 30 1 DDEF CC=C(C)C(=O)O[C@@H]1C=C(CO)C(=O)[C@H](OC(C)=O)[C@@H]1C(C)C 2356388096 RCCXCTSYJHNSRE-IIAWOOMASA-N 324.373 1.570 30 1 DDEF O=C(CCCCCCNC(=O)[C@@H]1Cc2ccccc2O1)NO 27556106 PKUNUWVORBBOHE-AWEZNQCLSA-N 306.362 1.562 30 1 DDEF C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3C[C@H](OC(C)=O)/C(C)=C/[C@@H](O)[C@H]12 95911278 OYOWDUOJMACXQD-ITTBORNVSA-N 322.357 1.274 30 1 DDEF biogenic,in-vitro C=CCN1C(=O)S[C@H](Cc2nc3cc(N)c(N)cc3[nH]2)C1=O 587038429 HSFVEDSJGVOFSN-LLVKDONJSA-N 317.374 1.520 30 1 DDEF CCCc1c(O)ccc2c1O[C@](C(=O)O)(/C(C#N)=N\C)CC2=O 587470599 UIWPZJKIKYZXSL-CQUHBBLWSA-N 316.313 1.728 30 1 DDEF CCOC(=O)[C@]1([C@@H](C)CC)ON=C([C@@H](C)CC)C(=O)N1O 2356326391 WRXCRISIINLULD-BHDSKKPTSA-N 300.355 1.942 30 1 DDEF CC=C(Br)[C@]12O[C@@]1(Cl)C(=O)C=C(OC)[C@H]2O 2356393090 ZUIUWTMUNDXACU-BBBLOLIVSA-N 309.543 1.463 30 1 DDEF COc1ccc(OCCCO/N=C(\N)NC(=N)NC(C)C)cc1 27307067 CYTJVMKRONYTFH-UHFFFAOYSA-N 323.397 1.233 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@@H](C)C[C@H](OC(C)=O)[C@H]3O 238744854 DKVPQDXFVZQYEH-GEYRUDNASA-N 306.358 1.753 30 1 DDEF N#Cc1nc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2nc1C#N 587057547 BRUODACOYJCUPW-JTQLQIEISA-N 323.747 1.992 30 1 DDEF CN1C(=O)C[C@@H]2CN[C@](CC#N)([C@H]3CCOC3)c3cccc1c32 963017072 BIFHJGWSKPWHQX-FHSNZYRGSA-N 311.385 1.885 30 1 DDEF N#Cc1ccc2cnc(NC(=O)[C@H]3CN(C#N)CCO3)cc2c1 1857544363 WNLVUPQQPFQTOE-CQSZACIVSA-N 307.313 1.227 30 1 DDEF COC1=C(O)C(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@H](C)O[C@H]3C 2356632226 HTQUGNSRVPGZHC-RITPCOANSA-N 320.297 1.915 30 1 DDEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccs1 2356745993 LKCLIPCSEFWUET-AGIUHOORSA-N 312.460 1.923 30 1 DDEF O=C(CCCSc1nc(-c2ccccc2)cc(=O)[nH]1)NO 35050402 FMBALXLGRFCPAK-UHFFFAOYSA-N 305.359 1.815 30 1 DDEF C[C@H]1O[C@H]2OC(=O)O[C@H]2C2=C1C(=O)c1c(O)cccc1C2=O 73224561 MCSWCIQAECMQGP-VOULBWASSA-N 302.238 1.348 30 1 DDEF in-man C=CCN1C(=O)S[C@H](Cc2nc3ccc(CO)cc3[nH]2)C1=O 587039620 TZNLELQIIDNADE-GFCCVEGCSA-N 317.370 1.848 30 1 DDEF NC(=O)c1ccc(N/N=C2/C(=O)Nc3ccccc3C2=O)cc1 100487390 QZHMARLPRRYLOP-DEDYPNTBSA-N 308.297 1.388 30 3 DDEF O=C1C(O)=C(c2ccc(O)c(O)c2)O[C@H]2C=C(O)C=C(O)[C@H]12 2356606633 XCGZWJIXHMSSQC-RYUDHWBXSA-N 304.254 1.806 30 1 DDEF O=C(CCCNC(=O)c1cc2c(cn1)[nH]c1ccccc12)NO 210728721 SDFIMCVZEFLEPR-UHFFFAOYSA-N 312.329 1.732 30 1 DDEF CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)OC)C(C)C 40380245 KNPFXPBWZZUESF-YPMHNXCESA-N 316.398 1.392 30 1 DDEF CC(=O)NC[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1 43070169 GSWSISZNXYDPHB-VGGUHSJCSA-N 311.725 1.242 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)C[C@]1(C)O[C@H]1CC[C@]1(C)O[C@H]21 238784019 WVJZWGBZQIZLSZ-CDMTWZGSSA-N 322.357 1.515 30 1 DDEF N#Cc1cccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc12 586930563 SDLQXVSCALWEKZ-UHFFFAOYSA-N 312.354 1.890 30 1 DDEF CN1C(=O)N(CC(=O)NO)C(=O)[C@]12CCCCc1ccccc12 1857535258 AXSCZZNHRNFAKO-MRXNPFEDSA-N 317.345 1.008 30 1 DDEF O=S(=O)([C@@H]1O[C@@H]1c1ccc(Cl)cc1)N1CCOCC1 26287896 FHSSFAJFXJEUIA-NEPJUHHUSA-N 303.767 1.399 30 1 DDEF CC(=O)C1=C(O)S[C@@H](COC(=O)Cc2ccccc2)C1=O 26655575 SMZVSRREXSCELU-NSHDSACASA-N 306.339 1.815 30 1 DDEF C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@H]5[C@@H]76)[C@@H]1O 101450326 SYQIMSBCRURKCZ-LKZPAQDFSA-N 313.441 1.793 30 1 DDEF N/C(=N\[N+](=O)[O-])N(Cc1ccc(Cl)nc1)/N=C/c1ccco1 103172010 UEZYKDMHORKJSC-FRKPEAEDSA-N 322.712 1.671 30 1 DDEF COC(=O)CCNC(=O)[C@]1(CS)CCc2ccccc2C1 26170721 GRKIASCSNPRXRF-MRXNPFEDSA-N 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2356423667 AVBDYCCRUUGQMY-OWLYRPNTSA-N 314.337 1.893 30 1 DDEF N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(CS)=C(O)O 100388470 GMPMSVBVMPTPPM-SNVBAGLBSA-N 307.375 1.369 30 1 DDEF endogenous,in-vitro C[C@H]1CC[C@@H](O)C=CC(=O)O[C@H](C)CCC(=O)C=CC(=O)O1 2356493685 BKJDRLKIIICLOD-YNEHKIRRSA-N 310.346 1.466 30 1 DDEF CN(C(=O)[C@@H]1C(=O)N(O)C(=O)c2ccccc21)c1ccccc1 103138304 XPYLGPWYJKHOGQ-CQSZACIVSA-N 310.309 1.805 30 1 DDEF C#C[C@H](C)n1nc(O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O 28656030 ZUQNHDHMGCBVJM-ZETCQYMHSA-N 315.716 1.791 30 1 DDEF C=CCC1=C[C@]2(OCOCC)C[C@@H](O)C(C)(C)[C@H](C1=O)C2=O 198352201 NJKVLNNNDHWVKD-XNJGSVPQSA-N 308.374 1.797 30 1 DDEF COc1ccc(C[C@@H](N)CC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1 299831737 QZMWIHMQGILUBZ-MJBXVCDLSA-N 305.353 1.418 30 1 DDEF O=C(NCCCS(=O)(=O)O)[C@H](CS)Cc1ccccc1 13449671 XGPPYALUBWOGLG-LBPRGKRZSA-N 317.432 1.169 30 1 DDEF CC(=O)NCc1ccc(-c2csc(/N=C(\N)NC(C)C)n2)o1 13605967 XDPPHDKCDMRSCO-UHFFFAOYSA-N 321.406 1.983 30 1 DDEF C=CCO/C(O)=C1\C(C)=N[C@]2(O)c3ccccc3C(=O)[C@]12O 101928064 LGEGFYQZXTWGTH-VSFMZDRDSA-N 301.298 1.206 30 1 DDEF C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3[C@H](O)[C@@H](OC(C)=O)C[C@@]3(C)C[C@H]12 238734161 GKIVNOIHPVZYOA-LQCKPJBFSA-N 306.358 1.753 30 1 DDEF COCCNC(=O)[C@]1(C)OC(O)=C([C@H](C)c2ccccc2)C1=O 101006465 HBMZZXCVPLODJN-PIGZYNQJSA-N 319.357 1.680 30 1 DDEF N/C(=N\O)c1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1 64416933 IRUPKHNFEMXCGG-UHFFFAOYSA-N 318.354 1.438 30 1 DDEF O/N=C/c1ccc[n+](-c2ccc(-[n+]3cccc(/C=N/O)c3)o2)c1 45338676 DWHOLEZZKVWESX-BEQMOXJMSA-P 310.313 1.449 30 1 DDEF C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H](OC(C)=O)[C@]3(C)C[C@H](O)[C@@H]12 238758563 RAKJIGLUDNPGCE-QARARZEYSA-N 306.358 1.753 30 1 DDEF N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(O)cnc2ccccc12 96270281 SFRHBBXTBPBKRA-NSHDSACASA-N 324.340 1.185 30 1 DDEF COc1ccc(C2=C3CS(=O)(=O)OC[C@@]3(C)OC2=O)cc1 169343901 HTIHUXKZLLKKSH-CQSZACIVSA-N 310.327 1.124 30 1 DDEF CCOc1ccc(C(=O)NOCCCCCC(=O)NO)cc1 169353986 MDZFQHZJIFNGLB-UHFFFAOYSA-N 310.350 1.813 30 1 DDEF CC(=O)OCC1=C2[C@H](O)CC(C)=CCC[C@]3(C)O[C@H]3[C@@H]2OC1=O 2356587984 FGQCDHZHRFEMTQ-UTXMOHQDSA-N 322.357 1.420 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(C)[C@@H](O)CCC(=C)[C@H]21 15056815 REKMRDLPINOZME-NRPXGKOBSA-N 306.358 1.753 30 1 DDEF biogenic O=C(Nc1cn(-c2ccccc2)cn1)ON1C(=O)CCC1=O 43504596 NJQAOWLIYUVYHL-UHFFFAOYSA-N 300.274 1.485 30 1 DDEF CCOC(=O)c1[nH]c2ccc(C)cc2c1/C=N/NC(N)=S 653767619 JAQBVUBTYPOFCL-FRKPEAEDSA-N 304.375 1.820 30 1 DDEF CC(C)NC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1 29253921 KASZUIMMGFOVJL-QGZVFWFLSA-N 312.373 1.798 30 1 DDEF CC[C@H](C)[C@H](O)C(=O)O[C@@H](C=CC=CC=CC(=O)O)[C@]1(C)CO1 2356510891 PXZGUAVTZUPRMI-HPZZRFSDSA-N 324.373 1.847 30 1 DDEF CC1=CCC[C@@]23O[C@@H]2[C@@H](OC3=O)C2=C(C1)C(=O)C(O)=CC2=O 2356614388 RSLAGNHMADBMAP-SQWLQELKSA-N 302.282 1.070 30 1 DDEF CC(=O)O[C@@H]1C[C@]2(C)C(=O)C=C[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 2356670042 YFKOMLOLNDFZBJ-CCQDUGMKSA-N 322.357 1.012 30 1 DDEF COc1cc(OC)c2c(c1O)C(=O)C(C[C@@H](C)O)=C(C)C2=O 14455536 HEXWNDAFLYJCEX-SSDOTTSWSA-N 306.314 1.876 30 1 DDEF biogenic C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@H](O[C@]3(C)O)[C@@]2(C)C(=O)C=C[C@H]12 256374071 CNIULSUYTFOEHN-AKHWKZTLSA-N 306.358 1.443 30 1 DDEF C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@H]1c1ccccc1F 473249313 UHWNBSQPWHEGML-OCCSQVGLSA-N 307.346 1.965 30 1 DDEF COc1ccc(OC)c2c1C[C@H](C)N[C@]21C(=O)C=CN[C@@H]1C 963629226 AUGKGSNHKOCZON-WVQJBOLRSA-N 302.374 1.508 30 1 DDEF COC(=O)/C(C)=C1\C(=O)C[C@]2(C)O[C@@H]2CCC2=C[C@@H]1OC2=O 209882114 VGSSDIJIZFPPLT-UODUVPGPSA-N 306.314 1.238 30 1 DDEF CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@@]3(C)[C@@]1(C)[C@@]21CO1 2356406344 UGISZOXYFHGCSR-FFWIBEFTSA-N 306.358 1.790 30 1 DDEF COCCNC(=O)[C@H]1CCCN(Cc2ccc(C#N)cc2)CC1 61908312 LVZYEKVZTUWBAT-KRWDZBQOSA-N 315.417 1.923 30 3 DDEF CC[C@](C)(C(=O)OC)C(=O)C1=CO[C@H](OC)[C@H]1[C@H](C)C(C)=O 2356718640 BIKCTBNJNKMIAV-AQZXSJQPSA-N 312.362 1.873 30 1 DDEF C=C(CCO)C1=CCN(S(=O)(=O)C(C)(C)C)[C@H]1CCO 61943329 FVRHUEKHFIRWPG-ZDUSSCGKSA-N 303.424 1.046 30 3 DDEF COC(=O)c1cc(OC)c(O)c2c1C1=C(CO2)C(=O)C[C@@H](C)O1 2356804803 VAHJXVKDXVRZAF-SSDOTTSWSA-N 320.297 1.669 30 1 DDEF C=CCN1CC[C@H](N2CCN(c3ccccc3)CC2)[C@H](O)C1 40563978 NUKZUYLTMRMXCQ-ZWKOTPCHSA-N 301.434 1.430 30 1 DDEF CC#CC#C/C=C1/O[C@@]2(OC=C[C@@H]2OC(=O)C=C(C)C)[C@H]2O[C@@H]12 238783349 QUUPHSUNZQFZDQ-YUFBYOEUSA-N 312.321 1.813 30 1 DDEF C=C1C[C@H](OC(C)=O)[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 238780898 DUKXKHCYGRDGCW-LKJLYNOCSA-N 308.374 1.833 30 1 DDEF C[C@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@]1(N)[C@H]2C 169295299 OQDDBYZZDVFWSE-BNUJBRHBSA-N 319.368 1.384 30 1 DDEF COCCNC(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C#N 200843878 FFELAARMLHZZTI-UHFFFAOYSA-N 313.313 1.423 30 1 DDEF CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)NCC(=O)O 66076626 NCCOJIURFBLHDL-KPRSYQDOSA-N 321.373 1.366 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](C[C@H]12)C(=C)C[C@H](OC(C)=O)[C@@H]3O 2356737655 OBBKLZBWLZLDMY-VJDHNPKBSA-N 306.358 1.753 30 1 DDEF O=C1C=C(CN2CCN(c3cccc(Cl)c3)CC2)OCC1=O 957599321 WVJXHDWXXCTLIC-UHFFFAOYSA-N 320.776 1.514 30 1 DDEF O=C(NO)c1cccc2c1CN(C1=N[C@@H]3CCCC[C@@H]3N1)C2 1857751007 WDFLZVODBWHYLR-OKILXGFUSA-N 300.362 1.392 30 1 DDEF C[C@]1(O)CCCc2c1ccc1c2C(=O)C(=O)C2=C1OC[C@@H]2CO 2356478063 QOVVJMXNUMJWNT-YYSFKGJASA-N 314.337 1.346 30 1 DDEF COc1ccc([C@@H]2COC3=CC(=O)CC[C@]3(O)C2)c(O)c1OC 58590658 WOKRCELVQNEUAD-BTDLBPIBSA-N 320.341 1.891 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@]34O[C@@H]3C[C@](C)(OC(C)=O)[C@H]4C[C@@H]12 2356728850 VZQONDVAHRYHCF-XOTRSJJJSA-N 306.358 1.993 30 1 DDEF CC(C)COc1ncccc1/C(=N/O)NCCN1CCOCC1 72185061 VOPVNAZONLPTQH-UHFFFAOYSA-N 322.409 1.174 30 1 DDEF Cc1cn(C2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)nc1O 1772578203 FHLVFGFJQXTVAQ-UHFFFAOYSA-N 324.384 1.966 30 1 DDEF O=C1C(O)=C(c2ccc(O)c(O)c2)O[C@H]2C=C(O)CC(O)=C12 2356331008 UGTOMRVAJSGMAQ-NSHDSACASA-N 304.254 1.950 30 1 DDEF C#CCNC(=O)C1CC2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587431196 ZMLJJMGOQZWLKN-NOBQPIJMSA-N 311.337 1.341 30 1 DDEF C#CC#CC#C[C@@H](O)[C@@H]1OC(=O)O[C@H]1CCCCCCC(=O)O 5826849 YKIOQZBNOCGEOJ-YCPHGPKFSA-N 318.325 1.317 30 1 DDEF NC(=O)/N=C1\N[C@@H](Cc2ccccc2)C(=O)N1Cc1ccccc1 5846182 OUPOPKGMZUORSH-HNNXBMFYSA-N 322.368 1.664 30 1 DDEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(N)nn1 587903679 WYIAYODXSFOEMT-UHFFFAOYSA-N 317.732 1.907 30 1 DDEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@]12O 2944025 CYTCTRAEJYIZRX-UCDKGCPTSA-N 308.374 1.977 30 1 DDEF CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1N1CCC[C@H]12 2356343394 OUOBZUSFYFJMTF-CSBKYJRVSA-N 317.385 1.687 30 1 DDEF CC(=O)Oc1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1 33314976 TVOZKBCAUWDZOY-WJDWOHSUSA-N 318.354 1.924 30 1 DDEF C=CCn1c(=O)c(NCc2ccccc2)c2n(c1=O)[C@H](C)CN2 82210713 XJEUJFNXFOQSJQ-GFCCVEGCSA-N 312.373 1.795 30 1 DDEF CN(O)C(=O)C[C@@H](CCc1ccccc1)CP(=O)(O)O 299844600 JUYNHKHBYDOVCS-GFCCVEGCSA-N 301.279 1.651 30 1 DDEF CN1C(=O)N(CC(=O)NO)C(=O)[C@@]12CCCCc1ccccc12 1857535257 AXSCZZNHRNFAKO-INIZCTEOSA-N 317.345 1.008 30 1 DDEF 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1.654 30 1 DDEF N#CCC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1 95577690 ANCAFXHQQGVIIU-UHFFFAOYSA-N 308.345 1.990 30 1 DDEF O=C(NO)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1F 95576390 CHUAHDIGOWMONV-CQSZACIVSA-N 316.332 1.806 30 1 DDEF C=C(C(=O)O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CCC(=O)[C@@](C)(O)[C@H]2C1 238736587 JQCFMOSZEMVADL-FGBNXSKPSA-N 324.373 1.705 30 1 DDEF O=C(NO)c1ccc(O[C@@H]2CCN(c3ccccc3)C2=O)cc1 299866548 WDZIUWZSKDWKAK-OAHLLOKOSA-N 312.325 1.990 30 1 DDEF N#Cc1nc2nc([C@H](O)c3ccccc3Cl)[nH]c2nc1C#N 587059286 NQNFRKZYXHIDHR-LLVKDONJSA-N 310.704 1.831 30 1 DDEF CS(=O)(=O)n1cc(-c2ccccc2)c2c1C=CC(=O)C2=O 1772651270 ZKKSJPOWSURXKR-UHFFFAOYSA-N 301.323 1.741 30 1 DDEF NS(=O)(=O)c1ccc(/N=C/[C@H]2C(=O)Nc3ccccc32)cc1 169685122 PXXATINACSBDQQ-LFMVTYOGSA-N 315.354 1.772 30 1 DDEF COC1=CC(=O)C(=C(O)C=Cc2ccccc2)C(=O)[C@@]1(C)O 2356578432 SASIPXDKBHBLOH-KRWDZBQOSA-N 300.310 1.945 30 1 DDEF CCSC[C@H](N)C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12 49045891 DULUBSMWYBEFLC-JSGCOSHPSA-N 316.430 1.799 30 1 DDEF 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CNC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)[C@@H](O)CS)C(C)(C)C 34801913 CKOFSPSUQNKQAL-SDDRHHMPSA-N 318.483 1.216 30 1 DDEF CN1CCN(C(=O)c2ccc(C#Cc3ccccc3)nc2)CC1 43123563 BASZDIYJQVPYAG-UHFFFAOYSA-N 305.381 1.869 30 1 DDEF N/C(S)=N/N=C/c1cccn1S(=O)(=O)c1ccccc1 13474207 RZZJDOPYLCTQQT-NTEUORMPSA-N 308.388 1.304 30 1 DDEF Cc1cc(C#Cc2ccccc2CNn2ccoc2=O)nc(N)n1 16052437 ZUJWSOPIDUWELP-UHFFFAOYSA-N 321.340 1.265 30 1 DDEF in-vivo C=C1CC[C@@H]2[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@]2(O)COC(C)=O 2356596269 ILRDZGBYVMMKQQ-RCWMJGLXSA-N 308.374 1.835 30 1 DDEF C=C(C)[C@@H]1[C@H](O)C[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@]1(O)CO[C@H]3C1 2356644714 RAIHEFZHJFKPJL-MFOYBPGQSA-N 306.358 1.095 30 1 DDEF CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(C)C[C@H](O)C(C)=C[C@H]3O[C@H]1[C@]21CO1 2356709640 NQHODXMQWISCDQ-UCLCLSETSA-N 308.374 1.582 30 1 DDEF N#Cc1cc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)ccc1O 587187254 GAQADVVRIPVROS-UHFFFAOYSA-N 314.326 1.455 30 1 DDEF O=C1C=C/C(=C\NN2C(=O)NC3(CCCCC3)C2=O)C(O)=C1 13119261 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MERZCOJSGYMMNO-MIMFBCBLSA-N 304.342 1.961 30 1 DDEF COc1ccc([C@@]23C=CC(=O)C[C@@H]2N(C=O)CC3)cc1OC 14589282 ILQADYOJXHFMOW-IRXDYDNUSA-N 301.342 1.701 30 1 DDEF biogenic COC1=C(C(=O)C[C@H](C)O)C(=O)[C@@](C)(/C=C/C=C/[C@@H](C)O)O1 40873892 YZTKWXBVDPNYJD-KJGXBZQISA-N 310.346 1.036 30 1 DDEF N#C[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)Cc1ccccn1 95897548 HAFLBQPDDVSURG-RYRKJORJSA-N 307.353 1.503 30 1 DDEF COc1cc2c(cc1OC[C@@H]1CO1)N=C[C@@H]1CCCN1C2=O 13914450 FKAJITXNKPMLAE-QWRGUYRKSA-N 302.330 1.793 30 1 DDEF COc1c(C[C@@H]2O[C@]2(C)CO)c(=O)n(C)c2c(OC)cccc12 14887337 BZDFOMRJKPRVGA-SUMWQHHRSA-N 319.357 1.248 30 1 DDEF biogenic,in-vitro C[C@@H]1[C@@H]2C[C@@H]([C@@H](S(=O)(=O)N3CCOCC3)/C2=N\O)C1(C)C 17256952 JTMDMGQYQGJKGV-HLZFIQIFSA-N 316.423 1.159 30 1 DDEF CC#CC#CC=C1O[C@]2(OC=C[C@@H]2OC(=O)C(C)=CC)[C@@H]2O[C@@H]12 2356419747 BYKZKOLIFQQDKB-CUSZFKRNSA-N 312.321 1.813 30 1 DDEF C#C[C@H](C)OC(=O)c1nnc2c3ccccc3n(COC)c2n1 7992254 KSLYVMJSLNUHJE-JTQLQIEISA-N 310.313 1.762 30 1 DDEF CC(=O)c1cc(CC(C)C)cc(/C(O)=N/c2nnn[nH]2)c1O 27633182 HKJANRZGBQTBEQ-UHFFFAOYSA-N 303.322 1.943 30 1 DDEF CC=CC#CC#CC#CC#CC(=O)C=C[C@@H](O)CCCOC(C)=O 2356472620 CYKFVAKGDJLUPW-FQEVSTJZSA-N 322.360 1.406 30 1 DDEF COC(=O)[C@]12CC(C)=COC(O)=C1C(=O)c1c(O)cccc1O2 2356789484 DJABIWDWLDVHSR-INIZCTEOSA-N 318.281 1.973 30 1 DDEF C[C@@H]1CCCN1C(=O)CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N 96301008 LUNHZFMFAZOFMQ-VNHYZAJKSA-N 320.437 1.255 30 1 DDEF COc1ccc([C@@H](CCC(=O)N(C)O)P(=O)(O)O)cc1 299838593 VLBYPFQOJHBTHH-LLVKDONJSA-N 303.251 1.542 30 1 DDEF N#Cc1cc(Br)c2[nH]c(C[C@H](O)CC(=O)O)nc2c1 586891539 QUHNYSOQOICKFW-ZETCQYMHSA-N 324.134 1.575 30 1 DDEF CN(C)C(=O)c1ccc2c(c1)[C@@H]([C@@H](C=O)c1cnccn1)NCC2 962922669 GCGSSYZHRWOODZ-RDJZCZTQSA-N 324.384 1.348 30 1 DDEF CO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OC)cc2)cc1 29229767 QZXRJOBOGZJFGA-JSAVKQRWSA-N 314.389 1.313 30 1 DDEF CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cccnc2)[C@@H]1O 26637418 QHPCXWSMZVKSDD-CVEARBPZSA-N 323.352 1.956 30 1 DDEF Cc1cc(C)nc(/N=C(\N)NCCc2ccc([N+](=O)[O-])cc2)n1 28380597 VBPRXIWHYMOPJP-UHFFFAOYSA-N 314.349 1.780 30 1 DDEF CCN/C(=N\S(=O)(=O)c1ccccc1)N1C[C@@H](CC)C=N1 72124886 VNEUIKGLJZGLRD-LBPRGKRZSA-N 308.407 1.668 30 1 DDEF CCc1nc(N)nc(N)c1C#CCc1cccc(OC)c1OC 40421806 BEYOXOOPPQSKDD-UHFFFAOYSA-N 312.373 1.815 30 1 DDEF CCOC(=O)/C(=C/N1CCNC1=S)C(=O)c1ccccc1 40900731 QTJLBLSHLXKHBJ-ZRDIBKRKSA-N 304.371 1.506 30 1 DDEF OC[C@H]1Nc2ccc(C#Cc3cccnc3)cc2[C@H]2NCC[C@@H]12 95797032 UMECWICTJHPSIN-IPELMVKDSA-N 305.381 1.918 30 1 DDEF N#Cc1cc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)ccc1N 587250074 SGCUKMDFNBHBAT-UHFFFAOYSA-N 313.342 1.331 30 1 DDEF COC(=O)[C@](C)(O)C1=C[C@]2(C)C(=CC1=O)[C@@H](OC)CC[C@H]2C 2356554255 LTVQQKWFMPPMMP-YHYFCUHBSA-N 308.374 1.797 30 1 DDEF CN1CC/C(=N\NC(N)=S)c2cc(Br)ccc21 96908473 RPWNGMDNWQEATK-NTEUORMPSA-N 313.224 1.826 30 1 DDEF CC(C)[C@@H](NS(=O)(=O)Cc1cccc(Cl)c1)C(=O)NO 14946068 FHLZXLVGNGRIFX-LLVKDONJSA-N 320.798 1.289 30 1 DDEF CO[C@H]1C=C(CN2CCOCC2)C(=O)[C@@H](C2CCCCC2)O1 103191485 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CC[C@@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCc1cccc(C)c1 38311862 VLWXGUQZGDYIGJ-BMFZPTHFSA-N 323.506 1.873 30 1 DDEF CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccc(=O)[nH]n2)[C@@H]1O 13889435 IYWVZSNJTSRDQM-CABCVRRESA-N 313.313 1.294 30 1 DDEF CSC1=N/C(=C2/C=CC=CC2=O)N/C(=C2/C=CC=CC2=O)N1 103764848 KXYDHOCLVSOAKX-YCRUPXPOSA-N 311.366 1.712 30 3 DDEF C#CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O 27651242 DVMQQOFSSHKVQE-UHFFFAOYSA-N 312.369 1.858 30 1 DDEF COC1=CC(=O)C=C2CCCCC(=O)CC[C@@H](C)OC(=O)[C@]21O 2356492273 ZJRRBLMTRFXLMZ-DIFFPNOSSA-N 322.357 1.612 30 1 DDEF C[C@H]1CC[C@H]2[C@@H](CN(C)C)C(=O)O[C@H]2[C@]2(C)C(=O)C=C[C@@]12O 31821175 YMRQZAAIPRJGON-MFEUQHOLSA-N 307.390 1.012 30 1 DDEF COC(=O)[C@@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@@H]2O 13908518 BVPTZDRKEDPTOX-BLLLJJGKSA-N 302.282 1.045 30 1 DDEF biogenic N#Cc1cc(-c2ncc(F)c(=O)[nH]2)nn1Cc1ccccc1F 207783800 LJURCZGJIAGGSR-UHFFFAOYSA-N 313.267 1.832 30 1 DDEF N#Cc1ccc(Nc2nc(N)nc(-c3ccc(CO)o3)n2)cc1 1772631868 GBNRELOFJBWECV-UHFFFAOYSA-N 308.301 1.821 30 1 DDEF CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(CO)CC[C@]3(C)[C@]1(C)[C@]21CO1 1857587521 OMKHKSWKBUZDCZ-IKIFYQGPSA-N 308.374 1.583 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@@H]1CC=C(C)[C@]12O 2356653326 BIOTYLLSAUIAJX-AVZSACONSA-N 306.358 1.753 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@@]34CO[C@@](C)(C[C@H](OC(C)=O)C3=CC[C@@H]12)O4 2356726961 CBLSAVBVGZGATC-OPSGJAGASA-N 320.341 1.642 30 1 DDEF N#Cc1ccnc(Oc2nn([C@H]3C[C@H](O)C3)c3ncnc(N)c23)c1 1911586787 UNOFEBJPOFYFRP-MGCOHNPYSA-N 323.316 1.163 30 1 DDEF C[C@H]1C[C@@H](C(=O)NCC#N)N(C(=O)OCc2ccccc2)C1 82065627 AQAUGZBBVHOUPZ-JSGCOSHPSA-N 301.346 1.673 30 1 DDEF N#Cc1nc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2nc1C#N 586908612 SJTJHWYAEONBAF-QMMMGPOBSA-N 318.296 1.677 30 1 DDEF CC(C)Oc1cccc(-n2nnc3c(=O)[nH]c(CC#N)nc32)c1 169346580 MYUNBFVRAAJCJC-UHFFFAOYSA-N 310.317 1.357 30 1 DDEF C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccco1 2356298280 KUDMWTFYUBEIPE-XHSDSOJGSA-N 315.417 1.285 30 1 DDEF C[C@H]1C/C(=N\Nc2ccccc2)c2ncc(C(=O)O)c(=O)n2C1 40466719 ICYYDBPBCVEIGD-AUXBAGKGSA-N 312.329 1.798 30 1 DDEF O=C(/C=C/N1CCN(c2ncccn2)CC1)c1ccccc1O 653887784 BIMIGIJYIDCYAL-RMKNXTFCSA-N 310.357 1.701 30 1 DDEF O=C(O)/C(O)=C/C(=O)c1cccc(C(=O)/C=C(\O)C(=O)O)c1 102221322 MHVIIAFKHZVRFU-CBIKUMSCSA-N 306.226 1.105 30 1 DDEF CS(=O)(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2 4237938 WWSBKGWEFXUDKN-UHFFFAOYSA-N 319.430 1.416 30 1 DDEF C[C@]12CC[C@@H]3[C@@H](CC[C@]45O[C@H]4C(=O)[C@H]4O[C@H]4[C@]35O)[C@@H]1CCC2=O 6041683 WRJUMUPFNVUKPZ-YQCCXNIQSA-N 318.369 1.011 30 1 DDEF C#CC#CC#C[C@H](O)[C@@H]1OC(=O)O[C@H]1CCCCCCC(=O)O 13368340 YKIOQZBNOCGEOJ-DZKIICNBSA-N 318.325 1.317 30 1 DDEF biogenic C=C1C(=O)[C@H](OC(C)=O)/C=C(/C)C(=O)[C@H](O)[C@@H]2[C@@H]1CC2(C)C 137110305 BBRNVDBLOTVLMB-NLHXVICVSA-N 306.358 1.596 30 1 DDEF endogenous,in-man CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(C#N)cc2[nH]1 587203885 NGCNXWPXRLPEOG-CYBMUJFWSA-N 313.361 1.513 30 1 DDEF Cc1ccc(CCc2nc3nc(C#N)c(C#N)nc3[nH]2)cc1N 587249671 DEJMSLBKTXZSSD-UHFFFAOYSA-N 303.329 1.772 30 1 DDEF 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318.325 1.317 30 1 DDEF N/C(=N\OC(=O)Nc1ccccc1)c1ncc([N+](=O)[O-])s1 15924132 XVAQIIOXHSXZBX-UHFFFAOYSA-N 307.291 1.920 30 3 DDEF C[C@H]1C[C@]2(CCCN(c3ncnc4[nH]ccc34)C2)N1C(=O)CC#N 169698959 LERHPWCVTYPIOK-SJCJKPOMSA-N 324.388 1.831 30 1 DDEF COC1=CC(=O)C2=C(CC(C)=CCC[C@@]3(C)O[C@@H]3C2=O)C1=O 1857632994 DFXHQJMDFYFKHO-IAGOWNOFSA-N 302.326 1.822 30 1 DDEF O=C(O)CCCCNC(=O)[C@H](CC(=O)NO)Cc1ccccc1 29317251 SWAHVGCGZLUBFY-ZDUSSCGKSA-N 322.361 1.112 30 1 DDEF CCC[S@](=O)c1ccccc1-c1nnc(N=C(N)N)s1 28001695 YOFUUOOCILJXNS-HXUWFJFHSA-N 309.420 1.628 30 1 DDEF C=C1[C@H](O)C=C[C@](C)(O)C=CC(=O)O[C@H](C)[C@@H](C)CC[C@H]1O 2356798211 OZHOBSYOQSOBGU-AQDDGZHMSA-N 310.390 1.489 30 1 DDEF C=CCN1C[C@@H]2[C@@H](O)CC[C@@H]1CN2Cc1ccc(OC)cc1 169293376 YASTXGPLRSAXQH-NXHRZFHOSA-N 302.418 1.891 30 1 DDEF C#CCNC(=O)c1c(-c2ccc(OC)cc2)noc1[C@@H](C)O 2356562693 AFEOZWFGQGCXIR-SNVBAGLBSA-N 300.314 1.767 30 1 DDEF N#Cc1ccc(C2=NO[C@@H]3[C@H](C(=O)O)C[C@H](C(=O)O)[C@H]23)cc1 653794110 PJSVCTNKBWPCRO-SBFPOUOMSA-N 300.270 1.083 30 1 DDEF C[C@H](C(=O)N1CC(c2ccc(C#N)cc2)C1)[C@H]1CCN(C#N)C1 1857562322 UUQDJBKHLYLCFD-BBRMVZONSA-N 308.385 1.923 30 1 DDEF COc1ccc2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@@H]1C=C(O)C(=O)C3 2356331442 YARZKGPHIZOCDA-OAVHHTNSSA-N 315.369 1.930 30 1 DDEF C[C@@H](O)[C@@H](O)CCC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2356862755 LUTNWOADPCFJAA-PELKAZGASA-N 312.282 1.423 30 1 DDEF C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3[C@H](O)[C@H](OC(C)=O)C[C@]3(C)C[C@H]12 2356568098 GKIVNOIHPVZYOA-LFTXJNCRSA-N 306.358 1.753 30 1 DDEF CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc[nH]1)C(C)C 40379318 QQXHCWVASSFMJS-JSGCOSHPSA-N 307.394 1.499 30 1 DDEF CCCCCCCCCCSC[C@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O 43815261 RRWGIAYCKILOFK-ZJIFWQFVSA-N 319.511 1.915 30 1 DDEF O=C1/C(=N\OCCO)c2cnccc2-c2nc3ccccn3c21 96933179 NSUZCSQYLGKOHU-RGEXLXHISA-N 308.297 1.306 30 1 DDEF COc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1F 653785002 RYAXDOAZOPQNCK-NSHDSACASA-N 313.329 1.876 30 1 DDEF COc1ccc(Cl)cc1C#Cc1c(O)nc(=O)n(C)c1N 587912441 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30 1 DDEF O=C1C(O)=C(c2ccc(O)c(O)c2)O[C@@H]2C=C(O)CC(O)=C12 2356331006 UGTOMRVAJSGMAQ-LLVKDONJSA-N 304.254 1.950 30 1 DDEF COC(=O)N1[C@H]2CC[C@@H]1C[C@@](O)(C#Cc1cccc(C)n1)C2 103287309 YEGUSEFGJLYAGV-QLPKVWCKSA-N 300.358 1.866 30 1 DDEF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N/O)CC[C@@]3(O)[C@H]1C5 253695679 CLPBJGCCZGTRGI-LQUUJJCXSA-N 316.357 1.006 30 1 DDEF N#C[C@@H](C(=O)Nc1ccc(Br)cn1)C(=O)C1CC1 18829 WGGZCXCSCUXXJL-SECBINFHSA-N 308.135 1.901 30 1 DDEF Cc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1ccco1)[n+]2[O-] 103147782 XISKMNYPVUNPAY-UHFFFAOYSA-N 310.269 1.132 30 1 DDEF CCCCS(=O)(=O)Cc1nc2c(n1C)C(=O)C(C)=C(C)C2=O 40379188 JFDJSWGIVWKKGJ-UHFFFAOYSA-N 324.402 1.850 30 1 DDEF C=C1C(=O)O[C@H](C2=C(C)[C@@H](OC(C)=O)CC2=O)[C@H]1CCC(C)=O 238749446 PZAALKURFIAXND-NOLJZWGESA-N 320.341 1.674 30 1 DDEF N#Cc1nc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2nc1C#N 586880324 PIWHPUVNMAJGEJ-AATRIKPKSA-N 316.280 1.861 30 1 DDEF N#Cc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1 1772647561 UDZUCJLUOBNGQW-QGMBQPNBSA-N 307.342 1.778 30 1 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COC(=O)[C@H]1CCc2c1c(=O)n1c([nH]c3ccccc31)c2C#N 1631977 OFRFEEJMQYIEIW-JTQLQIEISA-N 307.309 1.855 30 1 DDEF C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=C[C@@H]2OC(C)=O)C=CC(=O)[C@H]1C 2356560384 XZQPRVVPPFMDEK-UNXGRXCASA-N 304.342 1.326 30 1 DDEF C=C1[C@H]2C[C@H]2[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@H](OC(C)=O)[C@@H]12 33493259 CEEKQDNVMHWRJZ-ZGYPGPFKSA-N 304.342 1.712 30 1 DDEF biogenic,in-vitro C[C@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C 85560996 BZXWGQHZMYPAJO-LZRWELASSA-N 312.406 1.713 30 1 DDEF N#Cc1nc([C@@H](CO)N(Cc2ccccc2)C(=O)O)oc1N 5838257 SZAYETSHPYTHGG-LLVKDONJSA-N 302.290 1.342 30 1 DDEF CCNc1nc(NCC)nc(NN/C=C2/C=CC(=O)C(O)=C2)n1 13119078 JNPRKALYVBTUJX-HJWRWDBZSA-N 317.353 1.116 30 3 DDEF C=C1CCC2=C(CO)C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]1O 2356379235 MCJAKNZUJXCHOQ-ARFHVFGLSA-N 322.357 1.180 30 1 DDEF O=C1C=CC(=O)C12C=CC1(Oc3cccc4cccc(c34)O1)[C@@H]2O 49089204 GQHMDFLEHLUOBV-QGZVFWFLSA-N 320.300 1.932 30 1 DDEF Nc1ncc2[nH]ccc2c1C#Cc1ccc(C2=NCCN2)cc1 1772587976 HMBYGEWNZPMNRV-UHFFFAOYSA-N 301.353 1.895 30 1 DDEF O=C(O)c1cccc(C#CCn2cnc3c2NC=NC[C@@H]3O)c1 13807566 SMSBDXBZHZVRJW-ZDUSSCGKSA-N 310.313 1.120 30 1 DDEF N#CC(C#N)/N=N/c1ccc(S(=O)(=O)N2CCCC2)cc1 169688090 NATBDKPHCGOESW-WUKNDPDISA-N 303.347 1.971 30 1 DDEF C=C(C)Cn1c(O)c(O)s/c1=N/N=c1\scc(O)n1C 169693537 QCYDMMYMXPOEPI-PJABCKPXSA-N 314.392 1.059 30 1 DDEF C[C@@H]1C[C@@]2(CCCN(c3ncnc4[nH]ccc34)C2)N1C(=O)CC#N 169698956 LERHPWCVTYPIOK-SJKOYZFVSA-N 324.388 1.831 30 1 DDEF CN1c2ccccc2C(O)=C(/C=N/c2ncccn2)S1(=O)=O 101714703 ZHABOAFZSSQZTE-RQZCQDPDSA-N 316.342 1.885 30 1 DDEF COC=CC(=O)c1cc2cnc3c(N)cc(=NC(C)=O)c([nH]1)c23 2356803384 XAWNGCSUZLFAOC-UHFFFAOYSA-N 310.313 1.526 30 1 DDEF C[C@H]1CC/C(=N\Nc2cccnc2)c2ncc(C(=O)O)c(=O)n21 40465700 AMJPCENKPJCONE-JAXARTJQSA-N 313.317 1.508 30 1 DDEF C[C@H](CCN/C(N)=N/C(=O)CCc1cnc[nH]1)c1ccccc1 40846232 LJPSBFAATROTES-CYBMUJFWSA-N 313.405 1.967 30 1 DDEF C[C@@H]1CCN(C(=O)CC#N)C[C@H]1c1nnn2cnc3[nH]ccc3c12 1772587087 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1 DDEF CC(=C[C@H](C)O)C=C(C)C(=O)C[C@H]1C[C@H](CC(N)=O)CC(=O)O1 2356850905 QBSZVMLDNVHDKB-BFHYXJOUSA-N 323.389 1.416 30 1 DDEF Cc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)o2)cc1 72126287 AVIKWPWLKIRFIN-UHFFFAOYSA-N 312.289 1.698 30 1 DDEF C=C1C(=O)O[C@@H]2C=C(CO)CC[C@H](OCC)C3=C[C@@H](OC3=O)[C@@H]12 253991685 PTJPAEBQCZMNAV-YJNKXOJESA-N 320.341 1.054 30 1 DDEF C=CCOC(=O)N[C@@H]1CCc2nc3nc(O)nc(O)c3cc2C1 587556652 YSNNVCNKJSSPMG-SECBINFHSA-N 316.317 1.206 30 1 DDEF C=C(CN(C)C)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587190976 QURZLKFGVWHMSF-UHFFFAOYSA-N 311.389 1.893 30 1 DDEF O=C1C(NCCc2ccc(O)cc2)=CC2=NCCn3cnc1c32 28710320 YAJMLYGWJVNKCU-UHFFFAOYSA-N 308.341 1.304 30 1 DDEF C[C@H]1CCC(=O)C=CC(=O)O[C@H](C)CCC(=O)C=CC(=O)O1 263637787 PJHRIHGUXQTQLU-TXEJJXNPSA-N 308.330 1.674 30 1 DDEF Cc1[nH]c2c(C(=O)O)cccc2c1C(=O)ON1C(=O)CCC1=O 587639094 MWRPNYFDBPBRLG-UHFFFAOYSA-N 316.269 1.395 30 1 DDEF O=C1/C(=C(\O)c2ccccc2)N[C@H](Cc2ccccc2)C(=O)N1O 101585682 PUTCMPIKZFJCJL-HDUPEWFZSA-N 324.336 1.872 30 1 DDEF C#C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCc1ccco1 2356300080 ARVCTMNPHCAYHJ-IHRRRGAJSA-N 303.431 1.587 30 1 DDEF CC(=O)O[C@@H](C=C[C@@H]1O[C@@H]1[C@@H]1CC=CC(=O)O1)[C@@H](C)OC(C)=O 2356461007 RJCFRLFHBXKBFX-SRUFKNRCSA-N 324.329 1.065 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)C1=C[C@@H](OC(C)=O)C(=O)[C@@]12C 2356609262 TUACAXKRNFXGPK-STEHGMERSA-N 304.342 1.961 30 1 DDEF COC1=C(C(=O)C[C@H](C)O)C(=O)[C@](C)(C=CC=C[C@H](C)O)O1 2356691852 YZTKWXBVDPNYJD-MMPTUQATSA-N 310.346 1.036 30 1 DDEF COc1cc2c(c(OC)c1O)C(=O)C1=C(C[C@](C)(O)OC1)C2=O 140772987 DVTLXPDGNXTJJF-MRXNPFEDSA-N 320.297 1.214 30 1 DDEF COC1=CC=C/C(=C\NN2C(=O)NC3(CCCCC3)C2=O)C1=O 13119262 VEZLLJSFBMZBFM-ZHACJKMWSA-N 317.345 1.299 30 3 DDEF COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CCC(=O)O)[C@@H](C)C1=O 169309578 GKFZOBSHUPRJJQ-MYKVEXDVSA-N 312.362 1.888 30 1 DDEF CCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O 1418841 KSUWMKOGUIIDDU-UHFFFAOYSA-N 310.235 1.305 30 1 DDEF O=C1C=C/C(=C/NN2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)C=C1O 100507228 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JGJGOXVQFWSOPO-VXLYETTFSA-N 303.366 1.187 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CC[C@H](COC(C)=O)[C@@H]21 2356441116 GCMYONDHBWGKIB-TYVJZBCKSA-N 308.374 1.835 30 1 DDEF O=C(O)C=Cc1ccc(OC(=O)C2=CC(=NO)C(=O)C=C2)cc1 2356567258 NNJLRPVRFZHFCL-UHFFFAOYSA-N 313.265 1.585 30 1 DDEF COc1ccc(CCC(=O)N2CC[C@H]3O[C@H]3C2=O)cc1OC 14658406 ADMMSMMDSKVRQA-IUODEOHRSA-N 305.330 1.163 30 1 DDEF biogenic CCOC(=O)[C@@H](C)SC1=C(NN)C(=O)c2ccccc2C1=O 40753188 XQIXKCOBIKRAKW-MRVPVSSYSA-N 320.370 1.425 30 1 DDEF N#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1 220705879 OQNGITUNHHCSOA-SMDDNHRTSA-N 311.345 1.827 30 1 DDEF C=C1C(=O)[C@H](OC(C)=O)/C=C(\C)C(=O)[C@@H](O)[C@H]2[C@@H]1CC2(C)C 238766777 BBRNVDBLOTVLMB-IVEZOKDCSA-N 306.358 1.596 30 1 DDEF N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](C(=O)Nc2ccccc2)N1 14947511 VNLYDGHLCSIMIE-ZNMIVQPWSA-N 312.373 1.260 30 1 DDEF CC(=CCC[C@]1(C)OC(=O)[C@H]2C(C)=CC(=O)[C@]21O)CCCO 2356561925 JJJPJGVQMLYESL-PVAVHDDUSA-N 308.374 1.677 30 1 DDEF COc1cc2c(cc1OC)CN(CC1=CC(=O)C(=O)CO1)CC2 957741151 SWLURHBLCGNAAG-UHFFFAOYSA-N 317.341 1.114 30 1 DDEF N#CCCn1c(=O)cnc2cnc(OCc3ccccc3)nc21 4238328 QQXVHCAFUJPSBJ-UHFFFAOYSA-N 307.313 1.679 30 1 DDEF C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](OC(C)=O)C3=C[C@@H](OC3=O)[C@H]12 2356574780 MTAWFKXRSLGICW-GBJTYRQASA-N 318.325 1.608 30 1 DDEF C=C1[C@@H]2N(C)c3ccccc3[C@@]23CCN2C=C(C(=O)CO)[C@@H]1C[C@@H]23 2356780687 FYYMBPDIBQCCJH-NWTFUFRBSA-N 322.408 1.852 30 1 DDEF C=CCN1c2ccc(Br)cc2[C@@H](O)CS1(=O)=O 72139357 HSZRBNUXCVOWFI-NSHDSACASA-N 318.192 1.818 30 1 DDEF Oc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)c(O)c1 1772583904 UDEZXGZHPMXJBM-OMCISZLKSA-N 314.330 1.317 30 1 DDEF N#C[C@@]12C(N)=NC(=O)[C@]1(C#N)C1=C(CCCC1)N[C@@H]2c1ccco1 5924143 XCSILLPYJWNBHH-XOKHGSTOSA-N 321.340 1.669 30 1 DDEF NC(=O)N(O)CC#C[C@@H]1CC[C@@H](COc2ccc(F)cc2)O1 2356284914 XEXIFHWBTITFHD-KGLIPLIRSA-N 308.309 1.525 30 1 DDEF O=C[C@@]1(O)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1 14681324 QNHPMVBTMIUVRU-MRXNPFEDSA-N 302.282 1.335 30 1 DDEF biogenic CC[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@H](C)C(=O)/C=C/[C@@]1(C)O 238745881 NCFULEXBOBCPCY-WUJPMPSXSA-N 312.406 1.857 30 1 DDEF C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3C[C@H](OC(C)=O)/C(C)=C/[C@@H](O)[C@H]12 523041733 OYOWDUOJMACXQD-SEDGXJSFSA-N 322.357 1.274 30 1 DDEF biogenic C=C(COC(C)=O)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@H](O)CC[C@@H]1C 2356420370 XPBYFVXUSZCMJO-HNLXRAMASA-N 306.358 1.550 30 1 DDEF CCC[S@@](=O)c1ccccc1-c1nnc(N=C(N)N)s1 28001690 YOFUUOOCILJXNS-FQEVSTJZSA-N 309.420 1.628 30 1 DDEF O=C(CC(=O)NCc1cccc(Oc2ccccc2)c1)NO 35276470 AKGLDBDNAJLOMB-UHFFFAOYSA-N 300.314 1.991 30 1 DDEF in-vivo C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNCCO 82051894 WHXQPLMBPLIPIO-NSHMPCNSSA-N 309.406 1.095 30 1 DDEF Cn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890531 LFCCEJSFZUBLLZ-UHFFFAOYSA-N 323.183 1.832 30 1 DDEF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N/O)CC[C@]3(O)[C@H]1C5 169369438 CLPBJGCCZGTRGI-DJLLRCOTSA-N 316.357 1.006 30 1 DDEF C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=C[C@@H]2OC(C)=O)C=C[C@@H](O)[C@H]1C 2356723813 UNYRPNAJDZDQFG-CLHCNGLYSA-N 306.358 1.117 30 1 DDEF CC(=O)OC[C@@H](CCCC1=CC(=O)OC1)CC(=O)C=C(C)CO 2356844468 NVJKTZPDXMPYAF-AWEZNQCLSA-N 324.373 1.717 30 1 DDEF Cc1[nH]cnc1CSCCN/C(N)=N/[C@@H](C)Cc1c[nH]cn1 14979628 JXJRIXGXPTZOCF-JTQLQIEISA-N 321.454 1.210 30 1 DDEF C#CCN(C)C(=O)C[C@@H]1CCNC[C@H]1Cc1cc(C(C)=O)on1 2356866554 WFPQBYVXMPBGAK-UONOGXRCSA-N 317.389 1.127 30 1 DDEF C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2C[C@@H]2O[C@@]2(COC(C)=O)CCC1=O 14498604 DGQROTBNZIJOHQ-NZUILWFCSA-N 320.341 1.484 30 1 DDEF biogenic C[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C(=O)N[C@]1(N)[C@@H]2C 195348498 OQDDBYZZDVFWSE-XSSYPUMDSA-N 319.368 1.384 30 1 DDEF COc1ccc(Cl)cc1C#Cc1cnc(N)c(C(N)=O)c1 587909232 NFUCHPKOUWBSON-UHFFFAOYSA-N 301.733 1.825 30 1 DDEF COC1=C(O)C=C2C(=O)C(=O)NC3=Cc4ccc(O)cc4[C@@H]1[C@H]32 103547909 MWWSVWOTJAIVOP-UONOGXRCSA-N 311.293 1.501 30 1 DDEF biogenic,in-vitro C=C(CCC=C(C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O 2356617040 OKFIHTSZDXUGQB-MDZLAQPJSA-N 311.334 1.117 30 1 DDEF C=C(CCO)C1=CCN(S(=O)(=O)C(C)(C)C)[C@@H]1CCO 61943344 FVRHUEKHFIRWPG-CYBMUJFWSA-N 303.424 1.046 30 3 DDEF C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3[C@H](OC(C)=O)[C@@H]12 32071531 CEEKQDNVMHWRJZ-LWHSZMQPSA-N 304.342 1.712 30 1 DDEF biogenic,in-vitro COC1=CC(=O)C([C@@H](C)[C@@H](O)c2ccc(OC)c(O)c2)=CC1=O 72107648 AKHDQNNOJBGYAP-VVVCHXIZSA-N 318.325 1.679 30 1 DDEF in-vitro COc1ccc(/C(=N/NC(N)=S)c2cccc(C)n2)cc1 95588151 CPQBFISFWPXXRL-JXAWBTAJSA-N 300.387 1.984 30 1 DDEF COC(=O)C[C@H]1C(=O)C=CN(Cc2nc3ccccc3[nH]2)C1=O 957743206 JDOHZHHPBHZSFR-JTQLQIEISA-N 313.313 1.167 30 1 DDEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)C1=C[C@@H](OC(C)=O)C(=O)[C@]12C 72106339 TUACAXKRNFXGPK-YHQQRUKUSA-N 304.342 1.961 30 1 DDEF C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3C(=C[C@H]12)[C@@](C)(O)C[C@H]3OC(C)=O 238781741 LLDXLYJBOBUMFT-HLFIPTQASA-N 306.358 1.753 30 1 DDEF COc1ccc(Cl)cc1C#Cc1cncc(S(N)(=O)=O)c1 587918397 PVCDFXUHPWVHPR-UHFFFAOYSA-N 322.773 1.791 30 1 DDEF IC#CCn1nnc(Cc2ccccc2)n1 3596936 DMIYQRJPOKZRFL-UHFFFAOYSA-N 324.125 1.660 30 1 DDEF COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](O)OC(C)=C1 2356763603 MEEXUXCWEGTJLC-HNNXBMFYSA-N 304.254 1.034 30 1 DDEF CNC(=S)N/N=C1\C(=O)Nc2ccc(OC(F)(F)F)cc21 40421943 JUSDRRTTZWKFFT-UHFFFAOYSA-N 318.280 1.335 30 1 DDEF Cc1ccc2c(c1)/C(=N/n1cnnc1)C(=O)N2CN1CCCCC1 84466318 DGRLCXJEUSQYSW-SILNSSARSA-N 324.388 1.629 30 1 DDEF COC1=C[C@@]2(NCCc3c2c(C(C)C)nn3C)C(OC)=CC1=O 962909413 MECWJWBOQQBHBU-QGZVFWFLSA-N 317.389 1.528 30 1 DDEF O=C(O)c1cc(O)nc(/N=C2\C=C(O)C(=O)c3ccccc32)n1 103938742 YGTGDWWURUAJAM-CXUHLZMHSA-N 311.253 1.639 30 1 DDEF CCOc1nn(-c2ccccc2)c(O)c1/C=N/CC(=O)OC 101764677 XYTHGPIEUBKNKR-CXUHLZMHSA-N 303.318 1.569 30 1 DDEF COc1cccc(CN2CCC=C(CCC(=O)NO)C2=O)c1 28955226 LIKJEVWDLMKODL-UHFFFAOYSA-N 304.346 1.640 30 1 DDEF C[C@@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 28003190 SWKDKPVRLQUCEM-YUMQZZPRSA-N 307.462 1.414 30 1 DDEF N#C[C@]12CCC3(OCCO3)[C@@H]3CO[C@H](Cc4ccc(O)cc41)[C@@H]32 96917440 RDDNCFUGWPJVAH-QBPKDAKJSA-N 313.353 1.878 30 1 DDEF N#Cc1nc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2nc1C#N 586905213 ZMXSDGJNNYOQNK-ZWNOBZJWSA-N 302.297 1.665 30 1 DDEF C[C@H]1C[C@@]2(CCCN2C(=O)CC#N)CN1c1ncnc2[nH]ccc12 169698977 JGXUWCHHZGRURE-SJCJKPOMSA-N 324.388 1.831 30 1 DDEF CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CC#N)CC12CC2 1857764430 VCBQNQKWRAHHIR-LBPRGKRZSA-N 310.361 1.299 30 1 DDEF O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2 40860610 SDBYEHYJCQSIJI-UHFFFAOYSA-N 310.309 1.782 30 1 DDEF COC1=C(C(C)C)C(=O)C=C(Cn2cnc([N+](=O)[O-])c2)C1=O 473086844 IFXFEABDCLVMML-UHFFFAOYSA-N 305.290 1.426 30 1 DDEF C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=C[C@@H]2OC(C)=O)C=C[C@H](O)[C@@H]1C 2356723816 UNYRPNAJDZDQFG-XMWZSSCBSA-N 306.358 1.117 30 1 DDEF CC(C)CN(CCCCc1ccccc1)C(=O)[C@@H](N)C(=O)NO 35275562 HEMDRZGKIPPJAW-HNNXBMFYSA-N 321.421 1.327 30 1 DDEF O=C(Cc1ccccc1)N(O)CCCCCN1C(=O)CCC1=O 14721786 BIBKONJGMVYAQA-UHFFFAOYSA-N 318.373 1.766 30 1 DDEF biogenic N#CCC(=O)N1CCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2 143656640 OTLJPDNWNUSUFF-QGZVFWFLSA-N 324.388 1.833 30 1 DDEF CN(C)CC/N=C\c1c(O)nc(=O)n(C2CCCCCC2)c1O 1779673498 QHSCJHLXYGBZDE-BOPFTXTBSA-N 322.409 1.530 30 1 DDEF CCCCC[S@@+](C)CC(P(=O)(O)O)P(=O)(O)O 28862529 KFVLXUCRFMKHRV-KRWDZBQOSA-O 307.265 1.106 30 1 DDEF COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](OC)OC(C)=C1 45285145 VLFQJYYELRNWFO-INIZCTEOSA-N 302.282 1.983 30 1 DDEF COc1ccc(Cl)cc1C#Cc1cccnc1S(N)(=O)=O 587918570 XIWZFLWSMXAXSG-UHFFFAOYSA-N 322.773 1.791 30 1 DDEF CCOC(=O)[C@]1([C@H](C)CC)ON=C([C@@H](C)CC)C(=O)N1O 2356326393 WRXCRISIINLULD-RBZYPMLTSA-N 300.355 1.942 30 1 DDEF C[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 3814172 ZOUTYVWHWSUKPL-ZANVPECISA-N 306.387 1.846 30 1 DDEF COC1=CC(=O)C([C@H]2COc3cc(O)ccc3[C@H]2OC)=CC1=O 59474068 TUBLDJSCSBSNBP-SJKOYZFVSA-N 316.309 1.697 30 1 DDEF C#CCN(C)CC[C@@H]1CC[C@@H](O)[C@@H](C(=O)NC2CCCCC2)O1 2356561695 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310.357 1.453 30 1 DDEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccc([N+](=O)[O-])cc2)C1 1857542706 VDIWTOAMOTWVJP-RKPNYOAGSA-N 321.333 1.742 30 1 DDEF O=C1C[C@]2(CCc3ccccc32)C(=O)N1CC#CCN1CCCC1 28102569 UKLDWQAFHBMKNS-FQEVSTJZSA-N 322.408 1.729 30 1 DDEF COc1cc(OC)c(/C=N/NC(=N)NO)cc1Br 26833944 WHYZEUUSKWLZRC-WLRTZDKTSA-N 317.143 1.303 30 1 DDEF COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)[C@H](C)C(O)=C1 2356431309 KXPPYXQFONQADS-MLXNANBUSA-N 316.309 1.832 30 1 DDEF CN(C)C(=O)N[C@@H](CSCc1ccccc1)C(=O)NCC#N 82064723 OCZGMKLMKKLJMR-ZDUSSCGKSA-N 320.418 1.199 30 1 DDEF CC#CC#CC=C(C=C[C@@H]1OCCC[C@@H]1OC(C)=O)[S@@](C)=O 2356390295 XMXYOIQFPWYYIT-PNLZDCPESA-N 320.410 1.942 30 1 DDEF CC1=C/C(=C2/C=C(C(=O)Nc3cccnc3)NN2)C(=O)C(C)=C1 100561057 CUQNDQMCUOAHSM-BUHFOSPRSA-N 308.341 1.741 30 3 DDEF N#C[C@@H]1C[C@H](F)CN1C(=O)CNC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 101165301 MRNGJTLGEFUMHF-SRUZYPIYSA-N 321.396 1.122 30 1 DDEF CCCC(=O)CCc1c(O)c(O)c2c(c1O)C(=O)C(=O)C(O)=C2 2356711364 VVPAGGCRNFFVAP-UHFFFAOYSA-N 320.297 1.770 30 1 DDEF COc1cc(O)c(C(=O)O)c(C2=CC(=O)C(O)=C[C@]2(C)O)c1 13434240 JUCAQYMTIGGTQV-HNNXBMFYSA-N 306.270 1.258 30 1 DDEF biogenic C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3CC/C(COC(C)=O)=C/[C@@H](O)[C@H]12 238752892 QAFRRYJWCANZSY-ZOEHDEMOSA-N 322.357 1.276 30 1 DDEF C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@@H]1c1ccc(OC)cc1 473249056 SHBZODFDVWKFMX-UKRRQHHQSA-N 319.382 1.834 30 1 DDEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@]12O 13118197 CYTCTRAEJYIZRX-MGWQZFPTSA-N 308.374 1.977 30 1 DDEF CC[C@@H](C)C1=C(OC)C(=O)[C@](C)(CC)C(=O)C1=CNCCO 2356495189 JDAOAPPGBLJFBL-PIGZYNQJSA-N 309.406 1.967 30 1 DDEF C=CCN[C@H]1C2=C(OC(C)(C)[C@@H]1O)C(=O)c1ccccc1C2=O 29134732 HKIMEGFIYCHVJQ-SUMWQHHRSA-N 313.353 1.634 30 1 DDEF CCCCCCCCNC(P(=O)(O)O)P(=O)(O)O 36159505 QRUSMKZYPLUSKQ-UHFFFAOYSA-N 303.232 1.576 30 1 DDEF CC(C)O[C@@H]1C=C(CO)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 71282334 WTYOJIUFBSHGGK-NEPJUHHUSA-N 300.351 1.213 30 1 DDEF CN(C)C(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@H]1[N+](=O)[O-] 13833667 MYGCAAVQWIJGGU-SKDRFNHKSA-N 311.725 1.499 30 1 DDEF C[C@@H]1C[C@H](O)C/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1 144788138 WOBBLYPFZHAXLD-GPPMNMOESA-N 306.314 1.466 30 1 DDEF CSc1c(C#N)c(N)nc2c(C#N)c(N3CCCCC3)nn12 96928495 WGFFXBLCXQTATG-UHFFFAOYSA-N 313.390 1.767 30 1 DDEF CCCN1CCN(S(=O)(=O)[C@@H]2O[C@H]2c2ccccc2)CC1 26296351 WURRCRKUDNLQPF-GJZGRUSLSA-N 310.419 1.441 30 1 DDEF Cn1cc[n+](C)c1/C=C/c1ccc(/C=N/NC2=NCCCN2)cc1 26819668 CPPHJZDQEWWXQG-UHFFFAOYSA-O 323.424 1.293 30 1 DDEF CC=C(C)C(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)C 2356617704 NUENJLVLKHHYJS-FMKPAKJESA-N 324.373 1.570 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)C=C[C@](C)(OC(C)=O)[C@@H]3C[C@H]12 95914089 CNQOVOAKASKYMA-USXSHJJOSA-N 304.342 1.961 30 1 DDEF biogenic,in-vitro C[C@]12CC[C@@H]3[C@H](CC[C@]45O[C@H]4[C@@H](O)C=C[C@]35O)[C@@H]1CC[C@H]2O 253703217 NWHWCPLZKIVRJM-KPFWFHFQSA-N 306.402 1.383 30 1 DDEF CC(C)(C)C(=O)N[C@H](C(=O)NO)c1ccc(-n2cccn2)cc1 299819765 CUWFEJVIZZQNCM-ZDUSSCGKSA-N 316.361 1.581 30 1 DDEF CC1(C)OC(=O)C(c2nc3cc(Cl)nc(C#N)c3[nH]2)=C1N 587255857 ZWUVZKQEZUVGTI-UHFFFAOYSA-N 303.709 1.488 30 1 DDEF C=CCNC(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccccc1F 2356290519 VPSJUGFVTCXCBI-GJZGRUSLSA-N 319.380 1.379 30 1 DDEF CCCNC(=O)N[C@@H]1[C@@H](O)c2cc(C#N)ccc2OC1(C)C 29395971 FAGVORHRDZUMMN-UONOGXRCSA-N 303.362 1.840 30 1 DDEF CNc1nc(N[C@]2(C#N)CCCC[C@@H]2C)nc(-n2cncn2)n1 96928550 UXLDVTGKXLPYTO-HZMBPMFUSA-N 313.369 1.378 30 1 DDEF COC1=CC(=CNNc2ccc(Cl)nn2)C=C(OC)C1=O 13122189 MKQOJWSHQOYTNN-UHFFFAOYSA-N 308.725 1.574 30 3 DDEF Nn1cnnc1N/N=C\c1cc([N+](=O)[O-])c(Cl)cc1Cl 15919507 BVAASXBABQMVSH-DXNYSGJVSA-N 316.108 1.653 30 1 DDEF Nc1ccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)cc1 40894358 YOFQNKRIMRMZGL-UHFFFAOYSA-N 318.333 1.329 30 1 DDEF Cc1cc(C#Cc2ccccc2/C=N/N2CCOC2=O)nc(N)n1 40862634 DAAUROFCVIRKRJ-YBFXNURJSA-N 321.340 1.553 30 1 DDEF CC(=O)O[C@H]1[C@@H](C)[C@@]2(C)C[C@]3(OC3(C)C)C(=O)C=C2[C@@H]2O[C@@H]21 238741669 NQRGNSMJSDQOED-PZLQVYAASA-N 306.358 1.788 30 1 DDEF CNc1nc(N[C@@]2(C#N)CCC[C@@H](C)C2)nc(-n2cncn2)n1 96928555 LIVSQBNDGSGMTK-YGRLFVJLSA-N 313.369 1.378 30 1 DDEF CNc1nc(N[C@@]2(C#N)CCCC[C@H]2C)nc(-n2cncn2)n1 96928551 UXLDVTGKXLPYTO-QMTHXVAHSA-N 313.369 1.378 30 1 DDEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnnnc1 587887887 BZNMWWLIKXMEDD-UHFFFAOYSA-N 321.167 1.889 30 1 DDEF Nc1ccc(-c2nnn(Cc3ccc(C(=O)NO)cc3)n2)cc1 1857611890 WXNCLPGZPAFVKD-UHFFFAOYSA-N 310.317 1.090 30 1 DDEF C#CCN(C)C(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccccc1 2356307102 XHAMAALLVYSBCE-HOTGVXAUSA-N 313.401 1.030 30 1 DDEF CN1[C@H](C(=O)O)CS[C@@H]1[C@H]1CSC(=C2C=CC=CC2=O)N1 2356704490 VRTHPBIMOLQLGL-GBIKHYSHSA-N 324.427 1.056 30 1 DDEF C[C@@H]1CC(=O)[C@]2(C)C1=CC(=O)[C@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@H]21 74354268 QCEYUNMTQLCPRK-GTZQJFIXSA-N 318.369 1.285 30 1 DDEF COc1ccc([C@]23C=CC(=O)C[C@H]2N(C=O)CC3)cc1OC 14589279 ILQADYOJXHFMOW-IAGOWNOFSA-N 301.342 1.701 30 1 DDEF biogenic CC(=O)C1=CN2CC[C@]34c5ccccc5N(C)[C@H]3C(=O)[C@H]1C[C@H]24 238781449 APXMDCMTAHLOBL-BUNMNHNBSA-N 308.381 1.893 30 1 DDEF NC(=NO)c1ccc(NC(=O)CNCCc2ccccc2)cc1 1772645888 VHXXLBPCDYUFPO-UHFFFAOYSA-N 312.373 1.552 30 1 DDEF O=C1C(Cl)=C(N2CCOCC2)C(=O)c2c(O)ccc(O)c21 5498622 FTMCZTSKCXEXCO-UHFFFAOYSA-N 309.705 1.259 30 1 DDEF CC[C@H](C)[C@H](O)C(=O)O[C@@H](C=CC=CC=CC(=O)O)[C@@]1(C)CO1 2356510890 PXZGUAVTZUPRMI-GZIXRCOHSA-N 324.373 1.847 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@]3(C)[C@@H](O)[C@H]12 2356740972 YXYLQALWYQEJAY-WLZFHOLTSA-N 308.374 1.485 30 1 DDEF Cc1ncc(COP(=O)(O)O)c(/C=N/CC(F)F)c1O 36470925 OXVHZSPVJUCFDH-QLKAYGNNSA-N 310.193 1.389 30 1 DDEF in-vitro CC(=N)[C@@H](C#N)C(=O)CSc1nnnn1-c1ccccc1 35475844 LAKWGCXUULLLGC-LLVKDONJSA-N 300.347 1.503 30 1 DDEF COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@H](C)OC3=O 15266314 VZSFONBSZGFZNH-YFKPBYRVSA-N 304.254 1.109 30 1 DDEF biogenic O=C(O)c1cccc2c1CCN[C@@H]2c1ccc(C#CCO)cc1 963125251 SGWNDJCHUGGSHG-GOSISDBHSA-N 307.349 1.964 30 1 DDEF CC(C)CC(=O)OCC[C@@H](O)/C=C/C=C/C#CC#C/C=C/CO 14722386 ILXATFYUJVFIQN-UREPFWARSA-N 316.397 1.994 30 1 DDEF biogenic,in-vitro O=C(NO)c1cnc(NC2(c3c(F)cccc3F)CC2)nc1 166683143 WOFXOCAVSBFEGV-UHFFFAOYSA-N 306.272 1.975 30 1 DDEF CN1C(=O)N(C)[C@H]2[C@H]1NC(=S)N2/N=C/C=C/c1ccccc1 1857640151 LWUXJEIMCUEJKV-MBLKKFJNSA-N 315.402 1.525 30 1 DDEF C=C(O)[C@@H](OC(C)=O)[C@@H](O)c1c(OC)ccc2ccc(=O)oc12 103564941 GGCJEPVPJRYTIT-LSDHHAIUSA-N 320.297 1.838 30 1 DDEF biogenic,in-vitro COC(=O)[C@H]1C(=O)/C(=C/Nc2ccc(N)cc2)C(=O)CC1(C)C 103839243 VQTTVPBJIKTFSD-BRADTZPFSA-N 316.357 1.922 30 3 DDEF C=C1[C@H](O)CC[C@H](C)[C@]1(C)[C@@H](O)C1=C(C)[C@@H](OCC)OC1=O 2356525571 TWZNFGRDDHHDLU-AOGOGNMNSA-N 310.390 1.937 30 1 DDEF C[C@@]12C[C@@H]3CC/C(=N\O)[C@@H](C1)[C@@]3(N1CCOCC1)C/C2=N/O 195514245 GKELHXYNBNIXOX-JQPOGRTISA-N 307.394 1.948 30 1 DDEF N#Cc1nc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2nc1C#N 587137277 WZIDAKRQTWGZCA-UHFFFAOYSA-N 315.218 1.763 30 1 DDEF CC1=C[C@]2(C)[C@@H]([C@@H]3C(C)=C[C@@]2(C)C(=O)[C@@]3(C)O)[C@@](C)(O)C1=O 169299510 WBZCZIHIHOEFJK-YUZRJEJSSA-N 304.386 1.805 30 1 DDEF C[C@H]1O[C@@H]2OC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O 103285692 MCSWCIQAECMQGP-VIIMDYJPSA-N 302.238 1.348 30 1 DDEF in-man C#CCN(C)C[C@H](C(=O)Nc1c(C)cccc1C)N(C)CC#C 26004851 YNWNKIGYBDZCCZ-QGZVFWFLSA-N 311.429 1.741 30 1 DDEF CCCCCCCCCS(=O)(=O)[C@@H](F)S(N)(=O)=O 34718026 YSDMFJZEBCKICD-SNVBAGLBSA-N 303.421 1.693 30 1 DDEF C[C@H]1[C@H]2C[C@@H]([C@@H](S(=O)(=O)N3CCOCC3)/C2=N\O)C1(C)C 195432787 JTMDMGQYQGJKGV-WGRLORCLSA-N 316.423 1.159 30 1 DDEF N#Cc1cc2nc(CNC(=O)c3cscn3)[nH]c2cc1C#N 587027409 CMNUXPFMOZMNLR-UHFFFAOYSA-N 308.326 1.693 30 1 DDEF CO[C@@H]1C=C(CN2CCOCC2)C(=O)[C@H](C2CCCCC2)O1 103191475 WJZWIHQVLKFAPU-RDJZCZTQSA-N 309.406 1.766 30 1 DDEF N#CC1=[n+]2c(nnc3ccc(C(F)(F)F)cc32)=C2C=CC=C[C@H]21 28640755 YVMNMOGVMQNWSL-SNVBAGLBSA-N 313.262 1.746 30 1 DDEF CCN/C(=N\S(=O)(=O)c1ccccc1)N1C[C@H](CC)C=N1 72124887 VNEUIKGLJZGLRD-GFCCVEGCSA-N 308.407 1.668 30 1 DDEF COC1=CC(=O)C(c2cc(OC)cc(O)c2C(=O)O)=C(C)C1=O 85636642 YQBGPKOVBZYWRB-UHFFFAOYSA-N 318.281 1.555 30 1 DDEF 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O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C\c2ccsc2)cc1 33310831 JOBYFKGRQHCJLQ-GHXNOFRVSA-N 311.344 1.969 30 1 DDEF COc1c(O)c(O)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](C)O[C@@H](C)C1 14827881 IQDOCSFYLROIKQ-NTSWFWBYSA-N 320.297 1.685 30 1 DDEF biogenic O=C[C@]1(O)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1 14681323 QNHPMVBTMIUVRU-INIZCTEOSA-N 302.282 1.335 30 1 DDEF biogenic,in-vitro NC1=CC(=O)SC(=C2C(=O)NN(c3ccccc3)C2=O)S1 2356341995 CNBQUTFZLKMBMJ-UHFFFAOYSA-N 319.367 1.083 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(=C)[C@@]1(O)CC=C(C)[C@@H]21 2356461208 YFKYWMBSLLLPGV-HNLJFRNMSA-N 304.342 1.673 30 1 DDEF C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)C[C@@H](OC(C)=O)[C@@H]12 2356733143 ZXKYODRDFWLGBW-BZUAXINKSA-N 322.357 1.037 30 1 DDEF CCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O 36176058 NTUHKTMOLKDMDP-UHFFFAOYSA-N 317.259 1.618 30 1 DDEF in-vivo O/N=C(/CCN1CCN(c2ncccn2)CC1)c1ccccc1 36476201 IAFKZWAGOKDPOJ-SILNSSARSA-N 311.389 1.867 30 1 DDEF CCCC(=O)/C=C/C1=C(O)C(=O)c2cc(O)c(O)c(O)c2C1=O 85997162 BFPIOERHNZPTDY-SNAWJCMRSA-N 318.281 1.920 30 1 DDEF C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNCCO 82051895 WHXQPLMBPLIPIO-JQBKIFNJSA-N 309.406 1.095 30 1 DDEF N#C/N=C(\NCCc1c[nH]cn1)NCCc1c[nH]c2ccccc12 48999711 KJDJVVOSJQUKQQ-UHFFFAOYSA-N 321.388 1.692 30 1 DDEF COc1cc2c(cc1OC)=CN1CCC3=CC(=O)C=CC3=C1C=2 377815958 HATCNKYITSLCFT-UHFFFAOYSA-N 307.349 1.261 30 1 DDEF N#Cc1cc2nc(CSc3nc(O)cc(O)n3)[nH]c2cc1C#N 586967272 WBPMVMBOECDIHG-UHFFFAOYSA-N 324.325 1.800 30 1 DDEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@@]1(CCCNCC1)O2)NO 116484803 GLZZEMBHQNXSKG-RCFWFJCLSA-N 316.357 1.683 30 1 DDEF CC[C@@H](C)C(=O)OCC[C@H](O)C=CC=CC#CC#CC=CCO 2356533440 FPLZCZIWZSNUDH-QZTJIDSGSA-N 316.397 1.994 30 1 DDEF C=C1CC[C@@H]2[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@H]1CC[C@]2(O)COC(C)=O 2356596270 ILRDZGBYVMMKQQ-VRMQGGBLSA-N 308.374 1.835 30 1 DDEF COC(=O)c1cccc([C@@]2(CC#N)NCCc3ccc(O)cc32)n1 963342832 TWSKCABUPKQJFH-SFHVURJKSA-N 323.352 1.877 30 1 DDEF C[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)S(=O)(=O)O 13449682 VYTYEMKCZUVUOD-ONGXEEELSA-N 303.405 1.125 30 1 DDEF CCCCCCCCS(=O)(=O)N[C@H]1[C@H](O)CC[C@H]1C(=O)O 58592317 VHNMVIDRTJVQLB-JHJVBQTASA-N 321.439 1.490 30 1 DDEF C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@H]1C[C@@H](O)C2 2356380773 QINFRZDIGINJJT-VDPILGOCSA-N 320.429 1.821 30 1 DDEF COC1=CC(=O)/C(=C2/NNC=C2Oc2cccc(OC)c2)C=C1 104028908 BQOKMUWANOFHMX-SAPNQHFASA-N 312.325 1.947 30 3 DDEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 26294560 UIQMVEYFGZJHCZ-UPCNGNSLSA-N 311.381 1.754 30 3 DDEF N#Cc1cc(F)ccc1CSc1nc2c(O)nc(N)nc2[nH]1 653895036 VBYLSGNKKHSBAC-UHFFFAOYSA-N 316.321 1.944 30 1 DDEF C=CCc1cccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc12 586930445 TYVXRIPPFNFPAQ-UHFFFAOYSA-N 302.359 1.934 30 1 DDEF COc1ccc([C@@H]2CC[C@@]3(O)C=CC(=O)[C@@]2(C)C3=O)cc1O 2356493949 MBDSTFVLEDQGNW-MZPVMMEZSA-N 302.326 1.724 30 1 DDEF CC(=O)C=C(O)[C@@H]1CC(=O)c2c(cc(O)c(O)c2C(=O)O)O1 2356698187 LRIJJRCDRNUMPE-VIFPVBQESA-N 308.242 1.161 30 1 DDEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC[C@]3(O)C(=C)C(=O)O[C@H]3[C@@H]12 15056365 DOQMVNHBZKSZRD-AUOOEQCUSA-N 306.358 1.897 30 1 DDEF biogenic NS(=O)(=O)c1ccc(/N=C/c2ccc(O)c(C(=O)O)c2)cc1 6535216 XMXSTOSUSVTYPQ-LZYBPNLTSA-N 320.326 1.488 30 1 DDEF COC1=C/C(=C/NS(=O)(=O)CCc2ccccc2)C=CC1=O 103980617 PIIVEVFDEGTUKE-WYMLVPIESA-N 319.382 1.702 30 3 DDEF CCCN1CCN(S(=O)(=O)[C@H]2O[C@@H]2c2ccccc2)CC1 26296346 WURRCRKUDNLQPF-HUUCEWRRSA-N 310.419 1.441 30 1 DDEF N#C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)Cc1ccccn1 95897545 HAFLBQPDDVSURG-JZXOWHBKSA-N 307.353 1.503 30 1 DDEF CSc1snc(OC[C@H](O)CNC(C)(C)C)c1C#N 27760326 WOIOEFYSTMBZTP-MRVPVSSYSA-N 301.437 1.864 30 1 DDEF O=C(CCCSc1nc(Cc2ccccc2)cc(=O)[nH]1)NO 28528413 RPAKMILCPFFFMO-UHFFFAOYSA-N 319.386 1.738 30 1 DDEF N#Cc1cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)ccc1O 587189042 WTJCELSOMHLFSL-UHFFFAOYSA-N 314.326 1.455 30 1 DDEF C=CC[C@@H](OC)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C 29040240 XZTLEADSZXAUQZ-JYZGDKAUSA-N 310.394 1.090 30 1 DDEF C=C(C(=O)OCCO)[C@@H](O)c1ccc(Br)cc1 72178877 KMCJMYWCKCYKIN-LLVKDONJSA-N 301.136 1.574 30 1 DDEF CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O 85560678 NCFULEXBOBCPCY-MCWBUIHHSA-N 312.406 1.857 30 1 DDEF COc1cc([C@]2(C=O)COc3cc(O)ccc32)c(OC)cc1O 15204423 DQJNNMOUPBWQJQ-QGZVFWFLSA-N 316.309 1.992 30 1 DDEF biogenic Cc1nc(C#Cc2cnc(N3CCC[C@H](CO)C3)nc2)cs1 137248310 GXPPUYCACFFBRB-AWEZNQCLSA-N 314.414 1.850 30 1 DDEF CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO)CCC(C)=C[C@@H]3O[C@H]1[C@@]21CO1 256547701 DFPPNUOWRKIOKO-DZTUFKMZSA-N 308.374 1.583 30 1 DDEF endogenous,in-man O=C(CCCS)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 653700755 XLKRKJIKUYYVLP-ZDUSSCGKSA-N 306.387 1.990 30 1 DDEF C[C@H](CC(=O)/N=C(\N)NCCCn1ccnc1)c1ccccc1 169322689 AEOZDVJZTYYDHL-CQSZACIVSA-N 313.405 1.898 30 1 DDEF CCCCCCCCOC[C@H]1CNc2nc(N)[nH]c(=O)c2N1 43382091 IKRRHCIGBNAGBJ-LLVKDONJSA-N 309.414 1.935 30 1 DDEF O=C(Cc1ccccc1)Nc1ccc2c(c1)CC(=O)N(O)C2=O 1772586249 LLKXBDIJOWDCCT-UHFFFAOYSA-N 310.309 1.782 30 1 DDEF CCCC[C@@H](C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 13520799 UVYWXUJXEFVRIM-LBPRGKRZSA-N 301.364 1.533 30 1 DDEF O=C(O)C/N=C1/c2c(O)cccc2Cc2cc(CO)cc(O)c21 103132388 HFYJREOBFQCNKA-ZCXUNETKSA-N 313.309 1.416 30 1 DDEF C[C@]12C(=O)O[C@@H]3CC4=C(O)C(=O)CC[C@H]4[C@@]4(CC[C@]1(O)OC4)[C@@H]32 238779600 XKFGFBDRKMTSMF-JRJUVVDSSA-N 320.341 1.228 30 1 DDEF Oc1ccccc1C=NNC(=S)NN=Cc1ccccc1O 254005594 IPCADHRTCDSGLW-UHFFFAOYSA-N 314.370 1.930 30 1 DDEF N#Cc1nc(Cl)cc2nc(CNC(=O)c3cscn3)[nH]c12 587028797 XLWIOUVJEJWQOQ-UHFFFAOYSA-N 318.749 1.869 30 1 DDEF C=CCn1c(CN2NC(=C)C=CC2=O)nnc1SCC(C)=O 957852780 MZQHOUQSXMGJFW-UHFFFAOYSA-N 319.390 1.062 30 1 DDEF C=CCN1CCC[C@@H]1CNC(=O)c1cc2nn[nH]c2cc1O 29323634 BSLSUCCQZXRXBT-SNVBAGLBSA-N 301.350 1.044 30 1 DDEF CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(C)C[C@H](O)C(C)=C[C@@H]3O[C@H]1[C@]21CO1 2356709639 NQHODXMQWISCDQ-MCKAYZRLSA-N 308.374 1.582 30 1 DDEF CC1=C[C@H]2Oc3c(cc(O)cc3NC(=O)[C@H](C)C1=O)CC[C@H]2O 2356730308 WSDCKSMAFSJOAH-OWYVNGRQSA-N 317.341 1.550 30 1 DDEF CN1CCC[C@@]2(CC(=O)c3cc(/C=C/C(=O)NO)ccc3O2)C1 116483404 AKLSAMDXRAEEHJ-UKINESCASA-N 316.357 1.635 30 1 DDEF Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2ccc([N+](=O)[O-])cc2C1=O 28958431 FEIYTKUHMARXPK-YHYXMXQVSA-N 316.229 1.853 30 1 DDEF C=C1CCC2=C(CO)C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC1=O 2356538351 BPBLQZHCVCIWBH-HZPDHXFCSA-N 320.341 1.388 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C(C)=CC(=O)[C@@H]3[C@@H](OC(C)=O)[C@@H]12 2356639806 DUMIUCUMEIGYLV-LWXJXMDUSA-N 304.342 1.817 30 1 DDEF CCC[C@@](C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1 96922735 YGLPVLGJTQBZPJ-CYBMUJFWSA-N 301.358 1.378 30 1 DDEF CNc1nc(N[C@@]2(C#N)CCCC[C@@H]2C)nc(-n2cncn2)n1 96928552 UXLDVTGKXLPYTO-IINYFYTJSA-N 313.369 1.378 30 1 DDEF C=C(COC(C)=O)[C@@H]1CC[C@@](C)(O)[C@H]2CC[C@@](C)(O)[C@@H]2[C@H]1O 238766038 MBBVSKBTNJDURZ-NQLMQOPMSA-N 312.406 1.405 30 1 DDEF O=C1C=C/C(=C\NNC(=S)Nc2cccnc2)C(O)=C1O 13123265 XVAZYJFMOMYWPS-SOFGYWHQSA-N 304.331 1.223 30 3 DDEF CNC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)[C@H](O)CS)C(C)(C)C 34801911 CKOFSPSUQNKQAL-QJPTWQEYSA-N 318.483 1.216 30 1 DDEF NC(=S)N/N=C1\CCCS(=O)(=O)c2cc(F)c(F)cc21 96908467 UHBOVCKVKOJVHF-OQLLNIDSSA-N 319.358 1.070 30 1 DDEF CCN(CC)C[C@H]1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)O1 254045248 HJORXTHPGVRDBO-NSHDSACASA-N 310.310 1.684 30 3 DDEF N#Cc1nc2nc(CSc3cccc[n+]3[O-])[nH]c2nc1C#N 586968277 BILININOHXQMAF-UHFFFAOYSA-N 309.314 1.022 30 1 DDEF CN/C(N)=N\c1nc(-c2cccc(CNC(C)=O)n2)cs1 29309072 QJKWVDBQNUEJQA-UHFFFAOYSA-N 304.379 1.007 30 1 DDEF CC(C)C[C@@H](C(=O)NO)C(=O)NCCCN(C)c1ccccc1 28604473 FTWVTLWENRXGNR-OAHLLOKOSA-N 321.421 1.797 30 1 DDEF C[C@H](/N=C1\C(=O)C(=O)[C@H]1NCc1ccccn1)c1ccccc1 61720483 YAUKMDHGNBBDRD-HTQQTQPYSA-N 307.353 1.894 30 1 DDEF N#C[C@H](Cc1ccc2cn[nH]c2c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219318164 JBGRMKOSXGBFBA-AEIGPULVSA-N 309.373 1.254 30 1 DDEF COc1c2c(c(O)c3c1C(=O)C1=C(CO[C@H]1C)C3=O)OCO2 14827846 UTTJPZASXXQTQB-YFKPBYRVSA-N 304.254 1.224 30 1 DDEF biogenic N#Cc1cnc(-c2nc(CC(=O)N3CCCC3)cs2)c(O)c1 147524210 BYDZAAIFYAJBBM-UHFFFAOYSA-N 314.370 1.947 30 1 DDEF O=C(NO)c1ncc(CSc2ccc(F)cc2)c(CO)c1O 653786717 VFILGJBVKNCVCR-UHFFFAOYSA-N 324.333 1.830 30 1 DDEF C=CCN1C(=O)S[C@H](Cc2nc3cncc(OC)c3[nH]2)C1=O 587038728 LMBQFDVNTUPWHX-SNVBAGLBSA-N 318.358 1.759 30 1 DDEF CCS(=O)(=O)NCCCc1nc2cc(C#N)c(C#N)cc2[nH]1 586943110 VVKANDUZXSZFRR-UHFFFAOYSA-N 317.374 1.178 30 1 DDEF N#Cc1ccc(-n2nc(C(N)=O)c3ccc4[nH]ncc4c32)cc1 14945805 LNXFGXNXUQLHLF-UHFFFAOYSA-N 302.297 1.872 30 1 DDEF C=C[C@]1(C)C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)CO 2356378704 UGRVKQYFUFXPGL-NBFUAULTSA-N 306.358 1.777 30 1 DDEF C=C1C(=O)[C@H](OC(C)=O)C=C(C)[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC2(C)C 2356500905 GCJYDDQHDPNDBI-USRAEIGSSA-N 308.374 1.387 30 1 DDEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(CO)cc3[nH]2)C1=O 587039623 TZNLELQIIDNADE-LBPRGKRZSA-N 317.370 1.848 30 1 DDEF C=C1C(=O)O[C@@H]2CC(=C)[C@]3(O)CCC(=C)[C@@H]3[C@@H](OC(C)=O)[C@H]12 2356511345 GYRJPATVNGOBRW-WVCIDPQESA-N 304.342 1.673 30 1 DDEF COC(C)(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@H]12)C(=O)[C@@]1(O)CO[C@H]3C1 2356721593 JVUNGKKTZPIEMK-HXHAXSGFSA-N 322.401 1.973 30 1 DDEF COc1ccc([C@@]23C=CC(=O)C[C@@H]2N(C)C(=O)C3)cc1OC 2356862947 VCWVGRIGGVJGKN-RDJZCZTQSA-N 301.342 1.701 30 1 DDEF C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1CC(=O)[C@@]2(CO)OC(C)=O 238757388 BYTQBLSQDIOEOZ-QENAKCEXSA-N 322.357 1.014 30 1 DDEF biogenic N#C[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)Cc1ccccn1 95897549 HAFLBQPDDVSURG-JFIYKMOQSA-N 307.353 1.503 30 1 DDEF C[C@@H](NC(=O)c1ccc(C#Cc2cccnc2)cn1)C(C)(C)O 96933591 HFRWLEGPUPZQLA-CYBMUJFWSA-N 309.369 1.766 30 1 DDEF COc1ccccc1CNC(=O)N[C@@H](CC(C)C)C(=O)NO 95563864 OCBWACJAYXFAFO-LBPRGKRZSA-N 309.366 1.415 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(C)=O)[C@]4(CO4)[C@@H]3C[C@H]12 1857771090 RGTLDQLOIPOGJQ-CDSWZMAWSA-N 306.358 1.995 30 1 DDEF COc1ccccc1CN1CCC=C(CCC(=O)NO)C1=O 28955216 JZKKMWZFESRFSM-UHFFFAOYSA-N 304.346 1.640 30 1 DDEF CC[C@H](C)C(=O)OCC[C@@H](O)/C=C/C=C/C#CC#C/C=C/CO 33832568 FPLZCZIWZSNUDH-BUGXHPSOSA-N 316.397 1.994 30 1 DDEF biogenic,in-vitro 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324.141 1.818 30 1 DDEF N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1 95920658 COGIAVJREKAVDL-SNVBAGLBSA-N 309.333 1.385 30 1 DDEF in-vitro N#Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1 169318051 YWUAJCUOSHTPNQ-UHFFFAOYSA-N 301.327 1.259 30 1 DDEF O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1 61969219 DEBADWYQESTWRP-PXNMLYILSA-N 322.317 1.867 30 3 DDEF C[N+]1(C)C[C@H](OC(=O)/C=C/c2ccc(O)cc2)C[C@H]1C(=O)O 14448321 HNKOTLDGTXZWQX-KGLIPLIRSA-O 306.338 1.251 30 1 DDEF biogenic C=C1C(=O)O[C@@H]2CC(CO)=C([C@@H](C)CCCOC(C)=O)[C@@H](O)[C@H]12 198495566 GBCQJTCNEGBWMD-CZLJMHDISA-N 324.373 1.117 30 1 DDEF COc1ccc(/C(O)=C2/C(=O)[C@](C)(O)C(=O)C=C2C)c(O)c1 141078943 XHDBNNITLMCRAU-OMACXJQVSA-N 304.298 1.519 30 1 DDEF CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC(=O)C[C@@H]12 146582482 NKSXZUAAAVUSKY-WFASDCNBSA-N 303.749 1.896 30 1 DDEF COc1cccc(Cn2cccc(/C=C/C(=O)NO)c2=O)c1 143795556 BNLNJULQHUPBDH-BQYQJAHWSA-N 300.314 1.424 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](OC(C)=O)[C@H](O)[C@@]3(C)C[C@H]12 238752668 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30 1 DDEF CCCCC[C@H](O)[C@@H]1C(=O)O[C@@]2(C)C(=O)C3=C(COC3=O)C[C@@H]12 2356456852 SJUFOMYLBOLGSF-BWCYYRKRSA-N 322.357 1.302 30 1 DDEF C=C1CC[C@@H](O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3[C@H](OC(C)=O)[C@@H]12 40866382 QBVSABVMVPCSEJ-JWKUIGNISA-N 308.374 1.833 30 1 DDEF biogenic C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C[C@@]1(C)O[C@@H]1CC[C@]1(C)O[C@H]21 85541421 WVJZWGBZQIZLSZ-LJNNKMAYSA-N 322.357 1.515 30 1 DDEF biogenic,in-vitro CC(=O)O[C@@H]1C/C(C)=C/[C@@H](O)C[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21 238774556 MUZAKPFHZMHIDB-RBDOVFHDSA-N 324.373 1.354 30 1 DDEF O=C1C=C[C@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)c2ncccc21 962897601 KZHDOWNPEVPHQQ-SCLBCKFNSA-N 324.311 1.816 30 1 DDEF CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(C)C[C@H](O)C(C)=C[C@@H]3O[C@H]1[C@@]21CO1 2356709641 NQHODXMQWISCDQ-XHMLNNKLSA-N 308.374 1.582 30 1 DDEF COC(=O)[C@]1([C@H](C#N)c2ccccc2)c2nn(C)cc2CCN1C 963956538 XYSGSQNDTVGVBV-QAPCUYQASA-N 324.384 1.584 30 1 DDEF C#CC[C@H](C(C)=O)[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962900659 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309.406 1.818 30 1 DDEF Cc1cc(S(=O)(=O)N(C(C)C)[C@H](C)C(=O)NO)ccc1F 473153133 ZCAALAPBVVTEQD-SNVBAGLBSA-N 318.370 1.427 30 1 DDEF CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](O)C[C@@]2(C)[C@]12CO2 2356483125 XJVUZQIPINLTLE-ROIMOXLHSA-N 308.374 1.583 30 1 DDEF CCn1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1 371000 NEHWVBYOCFASRX-OQLLNIDSSA-N 306.391 1.832 30 3 DDEF Cc1nc2cnc(OCc3ccccc3)nc2n(CCC#N)c1=O 4238342 PKTGUGDBDRITEF-UHFFFAOYSA-N 321.340 1.988 30 1 DDEF C=C1C[C@H](OC(C)=O)[C@@H](O)[C@]2(C)C[C@@H]3OC(=O)C(=C)[C@H]3C[C@@H]12 238765947 OBBKLZBWLZLDMY-HNWQQQBSSA-N 306.358 1.753 30 1 DDEF C=CCN1C(=O)S[C@H](Cc2nc3nc(Cl)c[nH]c-3n2)C1=O 587039436 RTDAEEIWFSFEKO-ZCFIWIBFSA-N 323.765 1.750 30 1 DDEF C[C@@H](C(=O)NO)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2 13606200 DVEOBSPPWFQBIB-MRVPVSSYSA-N 313.309 1.842 30 1 DDEF C=C1C[C@H](O)C2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)CCC1=O 156037483 VPGGXYRENLSQCT-OVPGCVMQSA-N 320.341 1.388 30 1 DDEF CCOC(=O)[C@H](Cc1ccc(OC[C@@H]2CO2)cc1)NC(C)=O 29389891 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biogenic,in-vitro C[C@@]12C=CC(=O)C[C@H]1CC[C@]13C[C@](O)(CO)[C@@](O)(CC[C@H]12)C3 473128015 XWOCMLGYYIIDPY-WLZXLALPSA-N 306.402 1.576 30 1 DDEF CS(=O)(=O)c1c(C#N)c(O)nc2c1COc1ccccc1-2 299867040 PRPIBIZXJYYOPY-UHFFFAOYSA-N 302.311 1.622 30 1 DDEF COC1=C[C@@H]2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3)CC1=O 14709642 BJJRDCBDIOEIKD-FMTVUPSXSA-N 315.369 1.676 30 1 DDEF biogenic C=CCOC(=O)NCc1cc(=O)oc2c(C=O)c(O)ccc12 169348334 KRGAFFCMKZHMJF-UHFFFAOYSA-N 303.270 1.723 30 1 DDEF CC=C(C)C(=O)O[C@@H]1C=C(CO)C(=O)[C@@H](OC(C)=O)[C@H]1C(C)C 2356388098 RCCXCTSYJHNSRE-YCPHGPKFSA-N 324.373 1.570 30 1 DDEF C/N=C(\NC)NCc1ccc(I)cc1 29333368 MSVYFLFNJGHNHA-UHFFFAOYSA-N 303.147 1.586 30 1 DDEF CCCCOc1ccc(S(=O)(=O)CCC(=O)NO)cc1 28528976 JJDYQUFDWSQICW-UHFFFAOYSA-N 301.364 1.535 30 1 DDEF Cc1nc2cc3c(cc2c(=O)n1/N=C/c1ccccn1)OCO3 45340175 KLOKOKJSXUUVKG-QGMBQPNBSA-N 308.297 1.711 30 1 DDEF COc1ccc(Cl)cc1C#Cc1cc2c(O)nc(=O)[nH]n2c1 587909903 CFTKAEOSERMVPR-UHFFFAOYSA-N 315.716 1.790 30 1 DDEF CC#CCOc1ccc([S@@](=O)[C@H](C(=O)NO)C(C)C)cc1 13585950 YYOVZJXOBZVIQK-QKKBWIMNSA-N 309.387 1.726 30 1 DDEF COC1=C/C(=C2/C=C(c3ccccc3[N+](=O)[O-])NN2)C(=O)C=C1 104026822 ITWYPLWQYZRBTI-WYMLVPIESA-N 311.297 1.967 30 3 DDEF C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccco1 2356490654 QITLJKUHRROQQY-XHSDSOJGSA-N 317.433 1.838 30 1 DDEF COc1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1OC 1772626494 HHLAMZJQZCTTEY-UHFFFAOYSA-N 311.297 1.869 30 1 DDEF O=C1C=CC2(C=C1)CCN=C1C(=O)c3[nH]cc4c3C(=NCC4)[C@H]12 169723195 LHSMMWJONLLFKN-CYBMUJFWSA-N 305.337 1.699 30 1 DDEF O=C(CCCCCNc1c(Nc2ccccc2)c(=O)c1=O)NO 1857768884 HURDULDZEYXJRB-UHFFFAOYSA-N 317.345 1.504 30 1 DDEF CCN(CC)c1nc(NCC/N=C(\N)NC)c2ccccc2n1 27104733 JSSVYYAPVOBOEJ-UHFFFAOYSA-N 315.425 1.422 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)C(C)=C[C@@H](O)[C@@H]12 2356600539 OYOWDUOJMACXQD-HJZPKHDNSA-N 322.357 1.274 30 1 DDEF CC(=O)O[C@@H]1C/C(CO)=C\CC[C@@]2(C)O[C@H]2[C@@H](O)[C@H]1C(C)C 38316908 WPJDAJHIAPRNMB-NHHRFLMRSA-N 312.406 1.811 30 1 DDEF CCc1c(C(=O)c2cc(C)cc(C#N)c2)n(CC)c(=O)[nH]c1=O 49033093 AEWOQASRMPBZPB-UHFFFAOYSA-N 311.341 1.530 30 1 DDEF C#CC[C@H](C(C)=O)[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962900661 SEVBLPUZJDAWMO-IFIJOSMWSA-N 303.333 1.868 30 1 DDEF O=C(NO)[C@H]1CCOC(c2ccc(F)c(C(F)(F)F)c2)=N1 13474955 QFJREZKJVLGDSY-SECBINFHSA-N 306.215 1.885 30 1 DDEF O=C(CN1Cc2c(Br)cccc2NC1=O)NO 13530594 BKNQUGHZKYYVNY-UHFFFAOYSA-N 300.112 1.302 30 1 DDEF C#Cc1ccc(C(=O)NC2(C(=O)NCC#N)CCCCC2)cc1 13676326 DLZXZRLZCSRTAS-UHFFFAOYSA-N 309.369 1.740 30 1 DDEF CC(=O)NC(C)(C)[C@H]1C(=O)C2=CC(C)(C)NC(C)=C2C(=O)[C@@H]1C 1857634606 DRQIAVPAIDLSEH-YMTOWFKASA-N 318.417 1.887 30 1 DDEF O=C(CCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)NO 1857755767 OONGOCHJMMTGRJ-UHFFFAOYSA-N 320.324 1.621 30 1 DDEF C=C[C@]1(C)C[C@H](O)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)COC(C)=O 2356404784 WXCQNICVPFTLLW-DEQQHWRFSA-N 306.358 1.777 30 1 DDEF COc1c(C)cc([C@]2(O)COC3=CC(=O)C=C[C@H]3C2)cc1O 2356413512 ZKOGWWZXNHEVNY-APPDUMDISA-N 302.326 1.956 30 1 DDEF O=C(O)CC(=O)C=C1Nc2ccccc2C(=O)N2CCC[C@H]12 2356509238 ILVPUOFERZHGNR-CQSZACIVSA-N 300.314 1.644 30 1 DDEF C[C@H]1CCC[C@H]2O[C@@H]2C(=O)c2c(O)cc(O)cc2CC(=O)O1 31161553 BVDHPBILFRQGEC-XLIXJNEVSA-N 306.314 1.706 30 1 DDEF N#Cc1cnc(NC(=O)N2CCCc3ccc(C=O)nc32)cn1 1772649215 BLBZZOSDXFVIAW-UHFFFAOYSA-N 308.301 1.540 30 1 DDEF O=C1C=C/C(=C/NN2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)C=C1O 169689740 IBWCFPFNJCUOSW-GARWZAOTSA-N 312.325 1.153 30 3 DDEF C=C1C[C@@](CN2CCC(=O)NC2=O)(c2ccccc2)OC1=O 1642820 JITKJNUOLGTHNO-MRXNPFEDSA-N 300.314 1.327 30 1 DDEF O=C(CCCC[C@H]1CC(C(=O)NO)=NO1)Nc1ccccc1 64573949 HGOLKWFUDSCKQX-LBPRGKRZSA-N 305.334 1.836 30 1 DDEF O=C(Cc1csc(NC(=O)COc2ccccc2)n1)NO 28462066 OVDOHARFNPGAHY-UHFFFAOYSA-N 307.331 1.209 30 1 DDEF CN1CC[C@H]([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)C1=O 142916206 CGZCMTGCDSLLPV-DFBGVHRSSA-N 300.358 1.652 30 1 DDEF COC1=CC(=O)c2c(c(O)c3cc(C)oc(=O)c3c2O)C1=O 14814984 UFWKMDZXHUZUEA-UHFFFAOYSA-N 302.238 1.422 30 1 DDEF biogenic NC(N)=NC(=O)c1ccc2c(c1)[C@@H](O)c1cc(Cl)ccc1-2 299839388 RCDPDAUUEOMCMF-CYBMUJFWSA-N 301.733 1.816 30 1 DDEF O=C1C(=C(O)c2ccccc2)N[C@@H](Cc2ccccc2)C(=O)N1O 2356689601 PUTCMPIKZFJCJL-AWEZNQCLSA-N 324.336 1.872 30 1 DDEF C=C(COC(C)=O)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](O)CC[C@@H]1C 140016804 XPBYFVXUSZCMJO-XXFLZMBESA-N 306.358 1.550 30 1 DDEF Cc1c(O)ccc2c1[C@@H](c1ccc(C#N)cc1O)N[C@H](C(=O)O)C2 963492060 PRMWHDBXMIJXJZ-SUMWQHHRSA-N 324.336 1.966 30 1 DDEF CC(NNc1cc(N2CCOCC2)ncn1)=C1C=CC(=O)C=C1 13124359 LENYMJOQCQIFMF-UHFFFAOYSA-N 313.361 1.199 30 3 DDEF O=C(CO)N[C@@H](CCCCCS)C(=O)NC1CCCC1 14970008 YFJMWUCZDQRYEZ-LBPRGKRZSA-N 302.440 1.013 30 1 DDEF CN1CCCN([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)C1=O 26283477 MJFKBHGKMOPHOL-CABCVRRESA-N 315.373 1.889 30 1 DDEF CC(=O)OC[C@](C)(O)[C@@H]1CC[C@@]2(C)C(=C(C)C(=O)C[C@H]2O)C1 2356507323 RSMPVABNCXYPQH-VZEFYGNVSA-N 310.390 1.757 30 1 DDEF COC(=O)N=C1N=c2ccc([S@@](=O)c3ccccc3)cc2=N1 2356848863 PJOCEBSMSLFTJZ-QFIPXVFZSA-N 313.338 1.229 30 1 DDEF N=C(N)c1ccc(C#Cc2cc3ccc(C(=N)N)cc3[nH]2)nc1 71340388 DUBWNTIFFABCIK-UHFFFAOYSA-N 302.341 1.531 30 1 DDEF C[C@@H]1OC(=O)CCCCCCC[C@H]2O[C@H]2[C@H](O)C#CC#C[C@H]1O 169654303 LSWOMHYYUAHSAA-JMIFQINSSA-N 320.385 1.158 30 1 DDEF CC1(C)OC(=O)C(/C=N/n2cnc3ccccc3c2=O)=C(O)O1 101618797 VUTMVBPICZSZHX-REZTVBANSA-N 315.285 1.310 30 1 DDEF C=CCN1CCC[C@@H]([C@@H](O)c2ccc3c(c2)OCCO3)C1=O 103282796 NTPLAUOUNDKGHK-BBRMVZONSA-N 303.358 1.916 30 1 DDEF N#Cc1cc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cs1 28524711 BDSCTDVIHFAHKT-UHFFFAOYSA-N 316.367 1.671 30 1 DDEF N#Cc1c([C@H]2CCCNC2)cc(-c2c(N)cccc2O)nc1N 28359518 QVDVRDKMWINCDP-JTQLQIEISA-N 309.373 1.957 30 1 DDEF CC(C)C[C@H](NC(=O)c1ccc2cc[nH]c2c1)C(=O)NCC#N 82061200 YTRGPJRQYGTTAL-HNNXBMFYSA-N 312.373 1.952 30 1 DDEF N#C[C@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12 223954246 MTHMMXFBHKGAAI-GFCCVEGCSA-N 308.341 1.479 30 1 DDEF COc1cccc(CCCN2CC=C(CCC(=O)NO)C2=O)c1 84759418 YWJCERVXXKRBMO-UHFFFAOYSA-N 318.373 1.682 30 1 DDEF C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2[C@H]2[C@@H]1C[C@@H](O)[C@@H]2COC(C)=O 238743663 JZLNEGYYSYMRBG-VJQRDGCPSA-N 306.358 1.611 30 1 DDEF C[C@]12CC(=O)C=C(CO)[C@@H]1CC[C@@H]1C[C@H]3C[C@@]12CC[C@@]3(O)CO 2356340349 MTQXSVCSGJOCJW-FMHMXLADSA-N 320.429 1.824 30 1 DDEF C[C@@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2 28002114 CZHYBWYOHNUISL-IUCAKERBSA-N 321.489 1.804 30 1 DDEF CC(=O)O[C@@H]1[C@H]2C(C)=CC(=O)C2=C(C)C[C@H]2OC(=O)[C@H](C)[C@H]21 238733602 UFFSPDVSESTXSX-USRAXYSHSA-N 304.342 1.961 30 1 DDEF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cc(C#N)ccn1)NCC2 962919380 ASEGZGRRVKNPRV-QGZVFWFLSA-N 306.369 1.890 30 1 DDEF CCOC(=O)[C@@H]1[C@H](C(C)C)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N 254073970 ATIXZNRVXNYSEC-WYURAEBNSA-N 314.345 1.761 30 1 DDEF O=C(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO 14948826 VFZUVETVSPJFEB-UHFFFAOYSA-N 307.327 1.758 30 1 DDEF N#C[C@@H]1c2ccccc2-n2nncc2CN1C(=O)c1cccnc1 203468883 NGDJVXJGQPMGSX-MRXNPFEDSA-N 316.324 1.883 30 3 DDEF CCOC(=O)[C@H]1[C@H](C(C)C)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N 254073966 ATIXZNRVXNYSEC-CIGZNWKYSA-N 314.345 1.761 30 1 DDEF N#Cc1nc2nc([C@@H](O)c3ccccc3Cl)[nH]c2nc1C#N 587059287 NQNFRKZYXHIDHR-NSHDSACASA-N 310.704 1.831 30 1 DDEF CC(=O)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3 36638252 UTWKMTRNBUPCLV-UHFFFAOYSA-N 312.329 1.773 30 1 DDEF O=C(CCCCNC(=O)c1cc(-c2ccccc2)on1)NO 40875944 MCBLTIJBXHJWBL-UHFFFAOYSA-N 303.318 1.747 30 1 DDEF N#C[C@@]12C(=O)N=C(N)[C@]1(C#N)[C@H](c1ccco1)NC1=C2CCCC1 195489860 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318.373 1.758 30 1 DDEF O=C(NO)c1ccc(Cn2nnc(Cc3ccccc3)n2)cc1 1857564191 JYFRLJJRNOJNLR-UHFFFAOYSA-N 309.329 1.431 30 1 DDEF C=C(C)C(=O)Oc1ccc(C(=O)COC(C)=O)cc1C(=O)OC 14454930 NHBGTOPHZMPYGT-UHFFFAOYSA-N 320.297 1.701 30 1 DDEF biogenic CCOC(=O)[C@@H]1[C@@H](C(C)C)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N 195516356 ATIXZNRVXNYSEC-KTMIJUKYSA-N 314.345 1.761 30 1 DDEF C[C@H]1CCC(=O)C=CC(=O)c2c(O)cc(O)cc2CC(=O)O1 1857627731 FIUUIKLWOVOUAE-VIFPVBQESA-N 304.298 1.674 30 1 DDEF CNC(=O)N(CCC#N)CCCN(C(=O)NC)c1ccccc1 1651310 YHQDVRNMTRKVAH-UHFFFAOYSA-N 317.393 1.778 30 1 DDEF CC(=O)N1C[C@H](F)[C@H](OCc2nc3ccc(C#N)cc3[nH]2)C1 2356451393 FHKGIFDFVXZBSQ-SMDDNHRTSA-N 302.309 1.520 30 1 DDEF COC(=O)C(C)=C1C(=O)C[C@@]2(C)O[C@H]2CCC2=C[C@H]1OC2=O 2356542152 VGSSDIJIZFPPLT-BFQNTYOBSA-N 306.314 1.238 30 1 DDEF C=CCC(C)(C)CN[C@@H]1C[C@H](N)[C@@]2(CCC=CCO2)[C@H](O)[C@H]1O 66259712 DMJPZNSQIMFJNQ-JFBPSJKJSA-N 324.465 1.105 30 1 DDEF NC(N)=NC(=O)c1ncc(-c2cccc3ccccc23)nc1N 40395831 JCXJGWVXQXWULI-UHFFFAOYSA-N 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COc1c2occc2c(S(=O)(=O)OC)c2ccc(=O)oc12 64573085 OOZVUKBFPMPBOF-UHFFFAOYSA-N 310.283 1.883 30 1 DDEF C=C1[C@@H](O)CC2=C(COC(C)=O)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12 2356430059 CYNOIIZOYODCCH-SLBVQIDZSA-N 304.342 1.675 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@@H](C)C3=CCC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12 26487878 YUHGCHCTADWTAC-LAIRZBGTSA-N 304.342 1.961 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(O)CC=C(C)[C@H]21 2356565356 AQLJPXZDBOTABF-JRBZFYFNSA-N 304.342 1.673 30 1 DDEF CC(=O)OC[C@]1(c2ccc(CO)cc2OC(=O)C(C)C)CO1 2356665146 WFSAOJCRMZGRPF-MRXNPFEDSA-N 308.330 1.529 30 1 DDEF CC[C@@H](C)C(=O)OCC[C@@H](O)/C=C/C=C/C#CC#C/C=C/CO 33832567 FPLZCZIWZSNUDH-FBTNPTCASA-N 316.397 1.994 30 1 DDEF O=C(/C=C/c1ccc(O)c(O)c1O)c1c(O)ccc(O)c1O 238745888 RTAZJHSWWRKIOX-HNQUOIGGSA-N 304.254 1.816 30 1 DDEF N#Cc1cc(Br)c2[nH]c(C[C@@H](O)CC(=O)O)nc2c1 586891524 QUHNYSOQOICKFW-SSDOTTSWSA-N 324.134 1.575 30 1 DDEF CCCc1c(O)ccc2c1O[C@@](C(=O)O)(/C(C#N)=N\C)CC2=O 587470601 UIWPZJKIKYZXSL-OKSBFYSISA-N 316.313 1.728 30 1 DDEF CCCCC(=O)C=C[C@H](O)[C@@H](O)[C@@H](O)CCCCCC(=O)O 2356381612 SMVKLIUEGPAEEZ-DZKIICNBSA-N 316.394 1.420 30 1 DDEF C=C(C)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21 2356437639 AIUFGARKUIBNLV-CMXYNOPPSA-N 318.369 1.919 30 1 DDEF C=C(C)CN1CC[C@H](N2CCN(c3ccccc3)CC2)[C@H](O)C1 40563984 YGTRPPVYPKZUNF-RBUKOAKNSA-N 315.461 1.820 30 1 DDEF C=C1C(=O)O[C@H]2C[C@@H](C)C3=CCC(=O)[C@@]3(C)[C@H](OC(C)=O)[C@@H]12 238754859 YUHGCHCTADWTAC-AKDLGVFHSA-N 304.342 1.961 30 1 DDEF CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C[C@H](CO)CC[C@@]3(C)[C@@]1(C)[C@@]21CO1 2356323271 ANYDQAOHMBNVMS-YWYKFXILSA-N 310.390 1.663 30 1 DDEF CC1=C(C)C(=O)/C(=C2/C=C(C(=O)Nc3cccnc3)NN2)C=C1 103740171 GNFWURXHRLRBOP-YPKPFQOOSA-N 308.341 1.741 30 3 DDEF COC(=O)[C@]12Oc3cccc(O)c3C(=O)C1=CC[C@H](C)[C@@H]2O 2356747938 HXSZKRRJAFIQEN-QZOJXLDYSA-N 304.298 1.206 30 1 DDEF COc1cc2c(c(O)c1CC[C@H](C)O)C(=O)C(O)=C(O)C2=O 33755839 MXBDPZMHSBWOHR-LURJTMIESA-N 308.286 1.421 30 1 DDEF C[n+]1c(COc2ccc(/C=N/NC(=N)N)cc2)cn2ccccc21 6072354 NLCMHMZZDHPUGN-KEBDBYFISA-N 323.380 1.160 30 1 DDEF CC(=O)NCc1ccc(-c2csc(N=C3NCCN3)n2)o1 13605969 MJRXRVPVZWRMLR-UHFFFAOYSA-N 305.363 1.220 30 1 DDEF CN(/N=C\c1ccncc1)C1=NS(=O)(=O)c2ccccc21 8665944 KWCSDJJCMRBRLF-YBEGLDIGSA-N 300.343 1.496 30 1 DDEF COc1cc2c(cc1O)C[C@@]1(O)COC3=CC(=O)C=C[C@]32C1 15147732 MRUMXAJTHTUMGP-DLBZAZTESA-N 300.310 1.369 30 1 DDEF biogenic CN(C)c1ccc(C(=O)NCC2CCC(C(=O)NO)CC2)cc1 13441420 ZJFMWJBCHKSLQZ-UHFFFAOYSA-N 319.405 1.794 30 1 DDEF CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@H](O)C[C@@]2(C)[C@]12CO2 2356483127 XJVUZQIPINLTLE-YTLBIWTGSA-N 308.374 1.583 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)C1=CC[C@H](O)[C@@]12COC(C)=O 2356543024 JIHJFJDIALKJHP-ZIVBELHKSA-N 306.358 1.755 30 1 DDEF NC(N)=N/N=C\c1c(-c2ccc(F)cc2)nc2sccn12 73278655 MUWRSCFJMALKJK-IDUWFGFVSA-N 302.338 1.809 30 1 DDEF N#Cc1nc(N[C@H]2C[C@H]3CC[C@@H]2C3)c(N)c(N2CCOCC2)n1 40894133 CAEDNKKZJRIJKC-TUAOUCFPSA-N 314.393 1.368 30 1 DDEF Cc1nn(-c2ccccc2)c2ncn3c(=N)c(C#N)cnc3c12 96929817 GKDVTMRWBOFDGS-UHFFFAOYSA-N 301.313 1.728 30 1 DDEF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@@H](O)C1=CC(=O)CC[C@@]12O 2356663830 XPQGXORPENMVHR-MAURAIGZSA-N 308.374 1.669 30 1 DDEF C=C[C@@H]1OC(=O)C(=C)[C@@H]2[C@H](O)[C@@H]3C(=C)C(=O)O[C@H]3C[C@]12C=C 2356759054 FSFRBGVJUOSFDQ-PUNSREOUSA-N 302.326 1.305 30 1 DDEF CCCCCCCCCCN[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O 36159345 UFJZWRZEDMODHM-HZMVEIRTSA-N 315.454 1.100 30 1 DDEF C=C1[C@H](O)C[C@@H]2C[C@]3(C)[C@H](OC(C)=O)C[C@](C)(CO)[C@H]3[C@@]12O 13383159 ZDHSWWBDEDRQKI-OGDJNORSSA-N 310.390 1.015 30 1 DDEF biogenic C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)NCCC#N 82199156 PMWUKWQPEDNCQT-HMBIXPHWSA-N 321.421 1.769 30 1 DDEF CC(C)C[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)NCC#N 82061366 ZOKQWRXJYIANGK-GFCCVEGCSA-N 317.345 1.200 30 1 DDEF CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1ccccc1O 238750751 LIVVOGAMSWUUDK-PBHICJAKSA-N 310.309 1.884 30 1 DDEF O=C1C=CC([N+](=O)[O-])=C/C1=C\NNc1cccc([N+](=O)[O-])c1 13130796 SXDSMCRINCRMBF-CMDGGOBGSA-N 302.246 1.695 30 3 DDEF CCCCCCCO[C@@H]1[C@H]([C@H](O)CO)O[C@H]2OC(C)(C)O[C@@H]21 2356331230 GWSUUEYOBZZHIJ-KHMAMNHCSA-N 318.410 1.572 30 1 DDEF C=C[C@@H]1CCC2=C([C@H](O)C(=O)[C@]3(O)[C@@H]2CCCC3(C)C)[C@H]1O 2356327665 GHIOOVSMRJABRE-FYEODOKUSA-N 306.402 1.741 30 1 DDEF O=C1C(NCCc2ccc(O)cc2)=CC2=NCCc3c[nH]c1c32 6535558 BBIQXQHDNKDTQK-UHFFFAOYSA-N 307.353 1.978 30 1 DDEF biogenic C=CCn1c(=O)c(NCc2ccsc2)c2n(c1=O)[C@H](C)CN2 82210744 CTVWHXPMHHRPEP-SNVBAGLBSA-N 318.402 1.856 30 1 DDEF CNS(=O)(=O)c1cc(-c2nc3c(C#N)cccc3[nH]2)n(C)c1 586947564 SMLPVQPKTLDTHX-UHFFFAOYSA-N 315.358 1.348 30 1 DDEF C=CCc1c(C)c(C2=N[C@H](C(=O)NO)CO2)cc(F)c1OC 13474909 MUQNFTLEUXEWMN-LBPRGKRZSA-N 308.309 1.522 30 1 DDEF CN(C)CCNC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O 102915163 QOACDIXPAGZISH-UHFFFAOYSA-N 310.737 1.078 30 1 DDEF NCCCCNCCCNC1=CC(=O)c2ccccc2C1=O 101524024 SYUFUXRVVPSSOJ-UHFFFAOYSA-N 301.390 1.258 30 1 DDEF C[C@H]1CC[C@@H](O)C=CC(=O)c2c(O)cc(O)cc2CC(=O)O1 2356553259 SSJLFFHCSPRREG-GXSJLCMTSA-N 306.314 1.466 30 1 DDEF CCCCCCC[C@H]1OC(=O)CC[C@@H](O)/C=C\[C@@H](O)[C@H]1O 38139469 NGMQJZCKXKTQID-VHEKJRNHSA-N 300.395 1.691 30 1 DDEF COc1cc(O)c2c(c1O)C(=O)C1=C(CO[C@@](C)(OC)C1)C2=O 15248730 CJSFAAOEUUKNEL-MRXNPFEDSA-N 320.297 1.565 30 1 DDEF biogenic CC(=O)C(=CN1CCN(C(=O)c2ccco2)C1=S)C(C)=O 40406489 MQOOWTQPTCJGRV-UHFFFAOYSA-N 306.343 1.384 30 1 DDEF COC1=CC(=O)C=C(C)[C@@]12Oc1c(O)cc(OC)cc1[C@H]2O 85601826 HRWHMMDDURCHGK-HZPDHXFCSA-N 304.298 1.625 30 1 DDEF N#Cc1nc(N[C@@H]2C[C@H]3CC[C@H]2C3)c(N)c(N2CCOCC2)n1 253665395 CAEDNKKZJRIJKC-SDDRHHMPSA-N 314.393 1.368 30 1 DDEF C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](OCOC)C[C@@H]12 103260661 VUMXWAMNMBBOTL-OSLXHZNNSA-N 306.358 1.586 30 1 DDEF C=C1C[C@@](Cn2ccc(=O)[nH]c2=O)(c2ccc(F)cc2)OC1=O 26494789 WJDRYAOSBDKMAJ-MRXNPFEDSA-N 316.288 1.074 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(=C)[C@@H]1[C@H](O)C=C(C)[C@H]21 2356475830 RTGSYSOKSLCNKM-ODICJLLRSA-N 304.342 1.529 30 1 DDEF CCOC(=O)c1ccc(C#C[C@H]2CN3CC[C@@H]2C[C@@H]3CO)cc1 40915872 GEZQBWZWZWILMT-FGTMMUONSA-N 313.397 1.918 30 1 DDEF CC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NCC#N 13676574 REIQHJPPQFMTBZ-ZDUSSCGKSA-N 321.352 1.901 30 1 DDEF CCCCCCCCS(=O)(=O)N[C@@H]1CC[C@H](C(=O)O)[C@H]1O 58590949 LKXZMEKTUVLGQM-YNEHKIRRSA-N 321.439 1.490 30 1 DDEF CC(=C[C@H](C)O)C=C(C)C(=O)C[C@@H]1C[C@H](CC(N)=O)CC(=O)O1 2356850908 QBSZVMLDNVHDKB-MJBXVCDLSA-N 323.389 1.416 30 1 DDEF CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccccn2)[C@@H]1O 26579395 UEHYAWRPTHBZPN-HOTGVXAUSA-N 323.352 1.956 30 1 DDEF N#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2c1COCC2 73140046 RMZOHPFYZBRDJW-UHFFFAOYSA-N 324.365 1.878 30 1 DDEF in-vitro CCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O 36159330 UFJZWRZEDMODHM-TWMKSMIVSA-N 315.454 1.100 30 1 DDEF O=C(/C=C/c1ccc2c(c1)OC1(CCNCC1)CC2=O)NO 82157917 KYINEEPVJZQEQT-DUXPYHPUSA-N 302.330 1.293 30 1 DDEF COC(C)(C)/C=C\[C@]1(OC)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O 238786120 DLCYYQBRCUDKTK-LAZUMJNASA-N 310.390 1.995 30 1 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N#Cc1ccc(-n2c(O)c3n(c2=O)CC[C@H]3O)c2ccccc12 169685716 KCKSSZPSWNJGCS-CQSZACIVSA-N 307.309 1.807 30 1 DDEF C=CC(C)(C)c1[nH]cnc1C=C1NC(=O)[C@H](C(C)C)NC1=O 2356501244 RSGRSUVVCYUKLM-LBPRGKRZSA-N 302.378 1.485 30 1 DDEF C=C(C)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@](O)(CO)C[C@H]3O 2356611894 NDRMXJQIHGDADJ-OQCWANEVSA-N 308.374 1.079 30 1 DDEF CC#CC#C/C=C(\C=C\[C@@H]1OCCC[C@H]1OC(C)=O)[S@@](C)=O 238771429 XMXYOIQFPWYYIT-IQVMPIKXSA-N 320.410 1.942 30 1 DDEF CC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CS)C(=O)O 66166538 LBHCVIRWTYASFB-STQMWFEESA-N 320.414 1.375 30 1 DDEF C[C@H]1CC[C@H](O)C=CC(=O)c2c(O)cc(O)cc2CC(=O)O1 2356553262 SSJLFFHCSPRREG-ONGXEEELSA-N 306.314 1.466 30 1 DDEF COC(=O)C[C@@H](CC1=C(O)C(=O)c2c(O)cccc2C1=O)OC 2356648768 PJOYGNSRJCISOJ-MRVPVSSYSA-N 320.297 1.552 30 1 DDEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@@H]3[C@H]1C5 61947270 UIQMVEYFGZJHCZ-VLRIOREASA-N 311.381 1.754 30 1 DDEF COc1ccccc1CCCN1CC=C(CCC(=O)NO)C1=O 84652862 QQWIPPPPGHEMMK-UHFFFAOYSA-N 318.373 1.682 30 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CN(C)CCN1C=CC(=O)[C@@H](Cc2ccc(Cl)cc2)C1=O 957605622 KMRONXJODIMOCS-CQSZACIVSA-N 306.793 1.985 30 1 DDEF O=C(NO)C1(C(=O)NCc2ccccc2)Cc2ccccc2C1 13780635 XIJAGSWGJPJOMZ-UHFFFAOYSA-N 310.353 1.593 30 1 DDEF C[C@]12COS(=O)(=O)CC1=C(c1ccc(F)c(F)c1)C(=O)O2 169343905 JJKHMTOOMJIAFL-ZDUSSCGKSA-N 316.281 1.394 30 1 DDEF C(=N/NC1=NCCN1)\c1ccc(-c2cn3ccccc3n2)cc1 27430759 MUVJGVVTKNFCPH-RGVLZGJSSA-N 304.357 1.884 30 1 DDEF CC=C(C)C(=O)O[C@@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@@H]1C(C)C 2356691015 UOJDYMLVAJQOPR-IIAWOOMASA-N 324.373 1.570 30 1 DDEF CC[C@H](C#CC#C[C@@H](CCOC(C)=O)OC(C)=O)OC(C)=O 13433500 DOHAZBSNWSAPFY-CVEARBPZSA-N 308.330 1.220 30 1 DDEF biogenic C=CCn1c(=O)c2c(nc(-c3ccccc3)n2CC=C)n(C)c1=O 13832736 FUBHRVDPCGNSSD-UHFFFAOYSA-N 322.368 1.936 30 1 DDEF C=CCn1c(S)c2c(=C)c3c(OC)cc(OC)cc3n2c1=O 169717604 LIJGAURYBDRSRX-UHFFFAOYSA-N 316.382 1.875 30 1 DDEF CC(C)N(C(=O)[C@@]12[C@@H]3[C@H]4[C@@H]1[C@@H]1[C@@]4(C#N)[C@H]3[C@@]12C(=O)O)C(C)C 263607037 RNMJLDBYHNJYLB-PXTWHOGPSA-N 300.358 1.348 30 1 DDEF CCCCn1c(O)c(/C(C)=N/C[C@@H]2CCCO2)c(O)nc1=O 1779673497 NEJBQYPBRRYTRO-YAFRSCOQSA-N 309.366 1.443 30 1 DDEF OC[C@@H](O)C#CC#CCCCCC#CC#C/C=C/Br 13379573 XHSHGEFDZILCJI-GRNBYLDVSA-N 319.198 1.822 30 1 DDEF C=C[C@]12COC(=O)C(=C)[C@H]1[C@H](OC(C)=O)[C@H]1C(=C)C(=O)O[C@@H]1C2 14828444 JCAFTIWWSUWCTE-KAHPBISDSA-N 318.325 1.321 30 1 DDEF C/C(=N/NC(=S)N1CCC2(CC1)OCCO2)c1ccccn1 169314809 PSIWTORJDPUVKU-ATVHPVEESA-N 320.418 1.519 30 1 DDEF C#CCCOC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O 1857748817 HKNFRPDLKDFVOJ-UHFFFAOYSA-N 309.277 1.939 30 1 DDEF CSC1=N[C@H]2[C@H](N(C)C(=O)N2C)N1/N=C/C=C/c1ccco1 1857762334 XRODPZSBYGRKBP-PRTRITSGSA-N 319.390 1.963 30 1 DDEF CCCCCCC[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@H](O)[C@]1(C)O 2356334582 JWQYBFBQJJWCNJ-SPGJAERMSA-N 314.378 1.377 30 1 DDEF CC#CC#CC=C1O[C@]2(OC=C[C@@H]2OC(=O)C(C)=CC)[C@H]2O[C@@H]12 2356419750 BYKZKOLIFQQDKB-OVWQWFNUSA-N 312.321 1.813 30 1 DDEF C=C1CC[C@@H](OC(C)=O)[C@]2(C)CC[C@@]3(O)C(=C)C(=O)O[C@@H]3[C@@H]12 238740478 DOQMVNHBZKSZRD-VFPIZLKKSA-N 306.358 1.897 30 1 DDEF COC(=O)[C@@]12Oc3cccc(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O 238752473 ATHNLXHYQREKCC-HXLRMTTFSA-N 320.297 1.092 30 1 DDEF CC1=C(N2C[C@H]2C)C(=O)C(Br)=C(N2C[C@@H]2C)C1=O 100261620 YJWYZAHSQLBMHV-LQEOKGHRSA-N 311.179 1.427 30 1 DDEF Cc1cc(O)c2c(c1)[C@H](N[N])C(=O)C1=C2C(=O)c2cccc(O)c21 2356863020 UPCBTKKDWPQZMZ-INIZCTEOSA-N 320.304 1.710 30 1 DDEF CC(=O)NC[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1 43070165 GSWSISZNXYDPHB-XZCCHYJMSA-N 311.725 1.242 30 1 DDEF CC#C[C@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@@H]1C)C1CCCC1 17250298 DKJTWISIFXBISM-RPVQJOFSSA-N 305.418 1.957 30 1 DDEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2cccc3c2OCO3)C1 1857535444 IJUHVUCOXJOCEU-LFMVTYOGSA-N 320.345 1.562 30 1 DDEF C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H](O)[C@]3(C)C[C@H](OC(C)=O)[C@H]12 238765283 HJCNCWYAJOBDRJ-OLFUQESBSA-N 320.341 1.076 30 1 DDEF CC(=O)CC(=O)C1=C(O)c2c(cc(O)c(O)c2C(=O)O)OC1 238759346 JXDSCKQBFBZMKY-UHFFFAOYSA-N 308.242 1.006 30 1 DDEF CC(=O)C1=COC[C@H]2[C@@H]3C[C@]4(C(=O)Nc5ccccc54)[C@H](C[C@@H]12)N3 299823052 JSICBRBQQCJWKS-NRFYBKFNSA-N 324.380 1.746 30 1 DDEF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC#N 13676572 LBPWPYULLFYAQF-ZDUSSCGKSA-N 321.352 1.901 30 1 DDEF CC[C@](C)(O)c1cn(C2=CC(=O)c3cccc(O)c3C2=O)nn1 1857576534 LYTRTNISLPMCQD-INIZCTEOSA-N 313.313 1.521 30 1 DDEF COc1ccc(C(=O)N[C@H](C)C(=O)NO)cc1OC1CCCC1 22076 GACGDQDYWVSBEL-SNVBAGLBSA-N 322.361 1.640 30 1 DDEF O=C(NO)c1ccc(CNS(=O)(=O)c2ccccc2)cc1 28765354 LQZSIDZUONXQFF-UHFFFAOYSA-N 306.343 1.284 30 1 DDEF C=C1C(=O)O[C@@H]2CC(=C)[C@]3(O)CCC(=C)[C@@H]3[C@H](OC(C)=O)[C@H]12 2356511342 GYRJPATVNGOBRW-DRXUAVOGSA-N 304.342 1.673 30 1 DDEF C=C1[C@H](O)O[C@@H]2C[C@]3(COC(C)=O)[C@@H](CC[C@H](C)O)[C@@H]3C[C@H]12 238737134 HSZALOIYKXYHTG-LKGUGXGGSA-N 310.390 1.626 30 1 DDEF COc1cc2c(cc1OC(C)=O)CN1CC[C@@]23C=CC(=O)C[C@H]13 1772585647 GZNLBQGNZNCIHO-ROUUACIJSA-N 313.353 1.975 30 1 DDEF CCCCCCCCCN(O)CC(=O)N[C@H]1CCOC1=O 71297018 AQZBCEQPJZIZTF-ZDUSSCGKSA-N 300.399 1.860 30 1 DDEF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(C#N)ccc3[nH]2)o1 586930449 DSGAFGFCLFGSPM-UHFFFAOYSA-N 316.342 1.945 30 1 DDEF Cc1c(NC(N)=O)cccc1-c1nc2nc(C#N)c(C#N)nc2[nH]1 587239525 RGUJBKRQEGYXOH-UHFFFAOYSA-N 318.300 1.562 30 1 DDEF N#Cc1nc2nc(Cc3c(F)cncc3Cl)[nH]c2nc1C#N 587176097 MTTBJAIQSACMAR-UHFFFAOYSA-N 313.683 1.875 30 1 DDEF N#Cc1ccc(-n2c(O)c3n(c2=O)CC[C@H]3O)c(F)c1Cl 169719907 IGHJLOJZZSDYBP-MRVPVSSYSA-N 309.684 1.446 30 1 DDEF COC(=O)[C@@H](S)CCS(=O)(=O)c1ccc(OC)cc1 28007829 BBQIWKGIQNPWJU-NSHDSACASA-N 304.389 1.330 30 1 DDEF C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H]1O 238731466 KSZICAFVBZQGOZ-OZLVKQRKSA-N 322.357 1.034 30 1 DDEF C/N=C(/C#N)[C@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587501284 BWIGAQKCHBNGEE-FJSNCCPHSA-N 312.325 1.948 30 1 DDEF Cc1c(O)ccc2c1C1(CCN(CC#N)CC1)N[C@H](C(=O)O)C2 963475071 ZWQQGUPOVPMPKJ-ZDUSSCGKSA-N 315.373 1.114 30 1 DDEF O=C(NCCCS(=O)(=O)O)[C@@H](CS)Cc1ccccc1 13449667 XGPPYALUBWOGLG-GFCCVEGCSA-N 317.432 1.169 30 1 DDEF O=C1C(Br)=C[C@H]2[C@@H]3C=C[C@](Br)(C3=O)[C@@H]12 102957271 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30 1 DDEF biogenic C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(CO)CCC[C@]57[C@@H]([C@H]2C[C@H]1[C@@H](O)[C@H]37)N4C6 255274869 WCHIUNLZAZRMKU-XZGSHOQFSA-N 313.441 1.795 30 1 DDEF N#Cc1nc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2nc1C#N 587244931 RQXDOCOUMPBQGR-VOTSOKGWSA-N 315.296 1.748 30 1 DDEF N#Cc1cc(Cl)c2[nH]c(C3[C@H](C(=O)O)[C@H]3C(=O)O)nc2c1 587971184 VVFMWNXRYUGXIZ-IUCAKERBSA-N 305.677 1.587 30 1 DDEF C=C(c1ccc(F)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O 13758374 RULXFCVPTISJKD-ZOWXZIJZSA-N 307.321 1.911 30 1 DDEF N#Cc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1 169701193 GHUTYQYJOLOODL-AWEZNQCLSA-N 308.345 1.738 30 1 DDEF CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)C[C@@H](C)C(=O)C=C[C@@]1(C)O 2356494686 NCFULEXBOBCPCY-ZHWAKJCPSA-N 312.406 1.857 30 1 DDEF CN1C(=O)c2ccccc2NC(=O)[C@@]12O[C@@H]2c1ccccc1O 2356679885 LIVVOGAMSWUUDK-RHSMWYFYSA-N 310.309 1.884 30 1 DDEF C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(COC(C)=O)C[C@@H](O)[C@H]12 2356688422 ZZWRATILDMBDNA-KDEOKCCVSA-N 322.357 1.276 30 1 DDEF 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1 DDEF O=C(NO)c1cnc(NC2(c3ccc(CO)cc3)CC2)nc1 169709980 HLSLKVKYFKKHRS-UHFFFAOYSA-N 300.318 1.189 30 1 DDEF C[C@@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CC[C@H](O)[C@@]2(C)O 2356372562 HSWJBFKCVPRBJO-LNJFIHSBSA-N 314.337 1.344 30 1 DDEF COC1=CC(=O)/C(=C2\NC(N)=NC=C2c2csc(C)n2)C=C1 104027221 RPPIWCQFCNHXTK-UVTDQMKNSA-N 314.370 1.634 30 3 DDEF COC1=C(C(=O)C[C@H](C)O)C(=O)[C@@](C)(C=CC=C[C@@H](C)O)O1 2356691853 YZTKWXBVDPNYJD-OHUAYANFSA-N 310.346 1.036 30 1 DDEF CN(C)c1cccc(C(=O)Nc2nc(CC(=O)NO)cs2)c1 28466363 ZAKGKHUAPCFFQF-UHFFFAOYSA-N 320.374 1.509 30 1 DDEF O=C(COc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NO 34645283 SHVCTOUFKBFFDU-HNNXBMFYSA-N 314.341 1.298 30 1 DDEF CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)NCC#N 82061298 KEWIJESRJNZBCM-HNNXBMFYSA-N 316.405 1.537 30 1 DDEF CC(C)C[C@H](NC(=O)NCc1c(F)cccc1F)C(=O)NO 653786716 VEJSSYFWDHHNKZ-LBPRGKRZSA-N 315.320 1.684 30 1 DDEF C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1[C@@H]2[C@]2(C)O[C@@H]2[C@@H]1OC(C)=O 14454102 OPZDJIAATYZTHJ-SUNUAYSWSA-N 304.342 1.914 30 1 DDEF C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2 19654 WDTNKNNGHGOKBH-UHFFFAOYSA-N 309.325 1.616 30 1 DDEF in-vitro COC1=C(OC)C(=O)C(C(=O)/C=C/c2ccccc2)=C(O)C1=O 59774003 HRKCLRLMUHTQGG-CMDGGOBGSA-N 314.293 1.737 30 1 DDEF C#CCN1C=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br 61936381 KWVQUPBIWRQIKL-ZIAGYGMSSA-N 306.159 1.883 30 3 DDEF O=[S@]1NC(Cc2c[nH]c3ccc(Br)cc23)=NO1 34371866 SBMVSINUBWKUIW-KRWDZBQOSA-N 314.164 1.985 30 1 DDEF C[C@@H]1CC/C(=N\Nc2ccccn2)c2ncc(C(=O)O)c(=O)n21 40465735 DFXCITVLCIPLJK-CLBHNAFJSA-N 313.317 1.508 30 1 DDEF COc1cc(/C=N/n2cnnc2)cc(OC)c1Br 1911579977 RRNLSJGPWQDTKN-PJQLUOCWSA-N 311.139 1.940 30 1 DDEF COC(C)(C)/C=C/[C@]1(OC)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O 84616808 DLCYYQBRCUDKTK-CSRHPRIWSA-N 310.390 1.995 30 1 DDEF Cc1ccc2c(c1)n(O)c(C#N)c(NCCCN(C)C)[n+]2=O 377576682 MSECXRVTCFNIMS-UHFFFAOYSA-N 302.358 1.337 30 1 DDEF O=C1C(Br)=C[C@H]2[C@@H]3C=C[C@@](Br)(C3=O)[C@@H]12 1626468 PTZPVBFJESVZAU-DLEYZKRASA-N 317.964 1.983 30 1 DDEF Oc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1O 103225652 LZVULOWJGCBMBR-OMCISZLKSA-N 314.330 1.317 30 1 DDEF Cc1cc(C)nc(/N=C(\N)NCCc2ccc(C(=O)O)cc2)n1 28380011 FFXOOCJZKXLIDG-UHFFFAOYSA-N 313.361 1.570 30 1 DDEF COc1cc(O)c2c(c1O)CC(C)=C[C@H](O)C[C@@]1(C)O[C@H]1C2=O 2356587700 UPIWWAMGNOLUMT-YMUUXVPOSA-N 320.341 1.700 30 1 DDEF COc1ccc(S(=O)(=O)OC[C@H]2CC(C)(C)OC2=O)cc1 64633669 WLMYUNFAKDPFPM-SNVBAGLBSA-N 314.359 1.742 30 1 DDEF in-vitro CCCCCCCCCCSC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 253898253 RRWGIAYCKILOFK-FXUDXRNXSA-N 319.511 1.915 30 1 DDEF CSCC[C@H](NC1=CC(=O)C=C(C(C)(C)C)C1=O)C(=O)O 473151816 RGAVPBJQWJXKGL-NSHDSACASA-N 311.403 1.791 30 1 DDEF CC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C 71789554 YJZDJMDWKYHKGP-PCAQEFDQSA-N 323.462 1.911 30 1 DDEF CC(=O)C1=C2[C@H]3C[C@H](O)[C@@H]4CCCN(CC1)[C@@]24C[C@H](C)[C@@H]3O 2356413427 BUSXDCQPRDUONH-MVAJTEQKSA-N 305.418 1.508 30 1 DDEF O=C(NCc1ccccc1)[C@H]1C(=O)N(O)C(=O)c2ccccc21 103138326 KLDKRHZXVJYNGX-AWEZNQCLSA-N 310.309 1.458 30 1 DDEF COc1ccc(CCN2CC=C(CCC(=O)NO)C2=O)cc1 38304506 ZZKNGSQOVUYNLA-UHFFFAOYSA-N 304.346 1.292 30 1 DDEF CS(=O)(=O)c1ccc(-c2nc(N)[nH]c3ncc(C#N)c2-3)cc1 1772650064 MFPVEFGZBKSPPF-UHFFFAOYSA-N 313.342 1.434 30 1 DDEF CCCCn1nc2ccccc2c1C1=N[C@@H](C(=O)NO)CO1 13474939 QDKORVGCTAKANW-GFCCVEGCSA-N 302.334 1.487 30 1 DDEF C=C1CCC2=C(CO)C(=O)O[C@H]2C=C(C)[C@@H](OC(C)=O)CC1=O 2356538350 BPBLQZHCVCIWBH-HOTGVXAUSA-N 320.341 1.388 30 1 DDEF CC1(C)OC2=C(C[C@H]3[C@H]1CC[C@@]3(C)O)C(=O)[C@]1(O)CO[C@H]2C1 238789712 XJXFAXABLHFWSI-PRNVEUERSA-N 308.374 1.319 30 1 DDEF Cn1c(=O)c2c(cc(C#CCc3ccccc3)n2C)n(C)c1=O 95598260 ANMVGKVCBFHGTA-UHFFFAOYSA-N 307.353 1.170 30 1 DDEF N#Cc1nc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2nc1C#N 586881682 YJQQLNKLDLCNGU-WAYWQWQTSA-N 316.280 1.965 30 1 DDEF C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3C[C@H]12 238743253 UTPGJEROJZHISI-FWIYDHSISA-N 306.358 1.753 30 1 DDEF COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](OC)O[C@H](C)C1 2356334459 HUHCXYTVBDPRJF-QZTNRIJFSA-N 304.298 1.858 30 1 DDEF CC(C)N[C@H](C)[C@H](O)COc1ccccc1/C=N/n1cnnc1 28767868 HRYNGYHWUHTXMQ-ISNOGHNJSA-N 317.393 1.287 30 1 DDEF C[C@@H]1O[C@H](C)CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)OCO3 14827929 DRRQBHYRZYTHSO-RITPCOANSA-N 318.281 1.699 30 1 DDEF biogenic Nc1nnc2ccccc2c1C#Cc1ccc(C2=NCCN2)cc1 1772573738 IFKNLFFDCFEZRJ-UHFFFAOYSA-N 313.364 1.962 30 1 DDEF C=CCc1c(C)c(C2=N[C@@H](C(=O)NO)CO2)cc(F)c1OC 13474908 MUQNFTLEUXEWMN-GFCCVEGCSA-N 308.309 1.522 30 1 DDEF CC(C)C(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1 13600764 ZLDXBEOQBXBFGX-UHFFFAOYSA-N 318.406 1.382 30 1 DDEF CC(=O)NCCCCCCC(=O)N(C)CC#CCN1CCCC1 27850158 LXUFGMQKLRTPTK-UHFFFAOYSA-N 321.465 1.631 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@H](OC(C)=O)[C@@H]12 2356602804 MECNAQMXZBNQFV-NZBLJIETSA-N 322.357 1.012 30 1 DDEF CC1=CC[C@@H](O)[C@@]23O[C@@H]2[C@@H](OC3=O)c2c(O)ccc(O)c2C1 2356851490 QHYYLYKJPOTKSU-UZMCECQYSA-N 304.298 1.087 30 1 DDEF C[C@H](CS)C(=O)N1[C@H](c2ccncc2)SC[C@H]1C(=O)O 40379766 GFYGYQYJDHFESA-QRTLGDNMSA-N 312.416 1.675 30 1 DDEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(C)=O)C[C@@H](O)[C@]3(C)CC[C@@H]12 238741352 UYZUYWOOBCEDFT-KEDVTSPUSA-N 306.358 1.897 30 1 DDEF CCn1c(N)c(C#Cc2cc(Cl)ccc2OC)c(O)nc1=O 587912038 DJOYVIWAECHNRR-UHFFFAOYSA-N 319.748 1.613 30 1 DDEF COc1ccc(Cl)cc1C#Cc1cnc(OC)c(NN)n1 587910653 MDCYNLKILBWIMF-UHFFFAOYSA-N 304.737 1.833 30 1 DDEF C[C@]1(C(=O)O)CCC[C@@]2(C)[C@H]1C[C@@H](O)C1=CC(=O)CC[C@@]12O 207321994 XPQGXORPENMVHR-NOYHWAJDSA-N 308.374 1.669 30 1 DDEF CC(=C[C@@H](C)O)C=C(C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1 2356524175 TXVQYPQDJZPPHL-OCCSQVGLSA-N 323.389 1.023 30 1 DDEF Cc1c(C2=N[C@H](C(=O)NO)CS2)cnn1-c1ccccc1 13474969 WIMHUDGKYCTICE-LBPRGKRZSA-N 302.359 1.548 30 1 DDEF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(CO)OC(C)=O)[C@@H]2[C@H](C)C(=O)C[C@H]12 2356654259 YMJVBIHHYVIDTP-WUCKXAIUSA-N 322.357 1.014 30 1 DDEF CCCCCCCCCCNC(=O)[C@H](N)COP(=O)(O)O 43463163 YVEYAKHKJQUSFY-GFCCVEGCSA-N 324.358 1.680 30 1 DDEF C#CCCOc1oc(=O)c2cc(NC(=O)CN)ccc2c1Cl 84714599 PPUNJOCUVQXHDT-UHFFFAOYSA-N 320.732 1.746 30 1 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C=C1CC=C2[C@@H]1[C@H](OC(C)=O)[C@@H]1C(=C)C(=O)O[C@H]1C[C@@]2(C)O 2356551862 UZPZTTSOLZSZDW-SOXILONMSA-N 304.342 1.673 30 1 DDEF C(#Cc1ccccc1)COc1nsnc1C12CN3C[C@@H]1[C@H]2C3 100811554 RGULZVLKCSFCSB-ZIAGYGMSSA-N 309.394 1.782 30 1 DDEF C=C(C(=O)OCCO)[C@H](O)c1ccc(Br)cc1 72178876 KMCJMYWCKCYKIN-NSHDSACASA-N 301.136 1.574 30 1 DDEF COc1cc2c(cc1O)CCN1CCC3=CC(=O)[C@H](OC)C[C@]321 15204040 PMTDHONGUOPCID-MSOLQXFVSA-N 315.369 1.772 30 1 DDEF biogenic COC1=C(O)C(=O)c2c(O)c3c(c(O)c2C1=O)C[C@H](C)O[C@@H]3C 238743532 HTQUGNSRVPGZHC-NTSWFWBYSA-N 320.297 1.915 30 1 DDEF C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(C)cc1 2356306093 CXNPYQREGSQZAJ-PMPSAXMXSA-N 318.442 1.617 30 1 DDEF CC(C)CCCCC[C@H](O)C#CC#CC=COC[C@H](O)CO 2356387523 XCNNHGIVBBMIGV-QZTJIDSGSA-N 308.418 1.844 30 1 DDEF CN(C)CC/N=C1\C=C(O)c2nn(-c3ccccc3)cc2C1=O 28567677 BDFCWGAKDHODAU-NBVRZTHBSA-N 310.357 1.970 30 1 DDEF COc1c2c(c(O)c3c1C(=O)C1=C(CO[C@@H]1C)C3=O)OCO2 14827848 UTTJPZASXXQTQB-RXMQYKEDSA-N 304.254 1.224 30 1 DDEF biogenic C=CCN1CC[C@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1 40564114 JXNAAONLLYWBKP-MSOLQXFVSA-N 301.434 1.430 30 1 DDEF CNc1nc(NC2(C#N)CCCCCC2)nc(-n2cncn2)n1 96928548 LWWOHTRFKPGLET-UHFFFAOYSA-N 313.369 1.522 30 1 DDEF NC(N)=NC(=O)c1ccc2c(c1)[C@H](O)c1cccc(Cl)c1-2 299838488 MTTBQQHLCYHOKM-CYBMUJFWSA-N 301.733 1.816 30 1 DDEF C/C(=N\NC(=N)N)c1nc(N)nc(N)c1-c1ccc(Cl)cc1 169331246 HGIVSIQAUVANEJ-AERZKKPOSA-N 318.772 1.168 30 1 DDEF COc1ccc([C@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1 58480011 IPCBLABCVDBYCB-NWANDNLSSA-N 312.329 1.130 30 1 DDEF CCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@H]1O 58650427 UFJZWRZEDMODHM-LTIDMASMSA-N 315.454 1.100 30 1 DDEF CC(=O)N[C@@H](CCB1O[C@@]2(C)CC[C@@H]3C[C@@]2(O1)C3(C)C)C(=O)O 170026950 YOWARWAFPHPKNM-GUYJKWIASA-N 323.198 1.838 30 1 DDEF CC[C@H](C)C[C@@]1(C)C=CC(=C2C(=O)O[C@H](CC(=O)O)C2=O)O1 2356715718 PJLKMFDHUJBABS-YRXQGLPXSA-N 308.330 1.991 30 1 DDEF C[C@@H](CS)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)O 27988712 BFBWLUZWZHHCIC-UBHSHLNASA-N 323.414 1.823 30 1 DDEF C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@@H]1c1ccc(C#N)cc1 473248790 QQFUJEMGDBCMKU-UKRRQHHQSA-N 314.366 1.697 30 1 DDEF O=CC(C=O)c1ccc(-c2nc3cncnc3[nH]2)cc1[N+](=O)[O-] 587261742 HKMFSMLVRZPKCZ-UHFFFAOYSA-N 311.257 1.410 30 1 DDEF CC(=O)Nc1cc(-c2cccc(Cl)c2)oc1C(=O)N=C(N)N 28822463 KYINPQSYYRMEPV-UHFFFAOYSA-N 320.736 1.972 30 1 DDEF CC(C)NC(=N)N/C(N)=N\OCCCOc1ccc(F)cc1 27305741 FPSWDSTTZCFWBV-UHFFFAOYSA-N 311.361 1.363 30 1 DDEF N#Cc1cc(Cl)c2[nH]c([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2c1 587971185 VVFMWNXRYUGXIZ-PSVAKVPMSA-N 305.677 1.587 30 1 DDEF CN(C)/C=C1/C(=O)CC(C)(C)C[C@@]12c1c(cnn1C)CCN2C 963954902 MXHKPYZEHIRENW-RMHQSFGDSA-N 316.449 1.938 30 1 DDEF C[C@@H]1CC[C@@H](O)/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1 13412710 SSJLFFHCSPRREG-ANNNZRCOSA-N 306.314 1.466 30 1 DDEF CCCC[C@@H](CC(=O)NO)S(=O)(=O)c1cccc(OC)c1 13808916 VILZNQFXMUPGFD-ZDUSSCGKSA-N 315.391 1.923 30 1 DDEF C=CCN1CC[C@@H](N2CCN(c3ccccc3)CC2)[C@@H](O)C1 169354367 NUKZUYLTMRMXCQ-MSOLQXFVSA-N 301.434 1.430 30 1 DDEF CC(C)(F)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#N 1857750511 DPRIVQUJVWNOLA-LBPRGKRZSA-N 309.316 1.702 30 1 DDEF CC1=C[C@H]2Oc3c(cc(O)cc3NC(=O)[C@@H](C)C1=O)CC[C@H]2O 2356730307 WSDCKSMAFSJOAH-CUOATXAZSA-N 317.341 1.550 30 1 DDEF N#Cc1cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)ccc1N 587250578 ZIQFAGKUBRYRJM-UHFFFAOYSA-N 313.342 1.331 30 1 DDEF O=C1C[C@@]2(COC(CO)=CC2=O)Oc2c1ccc1c2CCCC1 587536478 UIGZCGWRYYKTFO-SFHVURJKSA-N 314.337 1.745 30 1 DDEF C=C(F)CN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN 29042742 WDJLGAAWPRVZRR-DZGCQCFKSA-N 312.410 1.923 30 1 DDEF C=C1C(=O)O[C@@H]2CC(=C)[C@]3(O)CCC(=C)[C@@H]3[C@H](OC(C)=O)[C@@H]12 2356511343 GYRJPATVNGOBRW-JRBZFYFNSA-N 304.342 1.673 30 1 DDEF C=C1[C@H](O)C[C@@H]2[C@H](O)[C@]3(C)C[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@]12O 2356777091 MMUAIEFHRONVGA-RFRODDETSA-N 310.390 1.013 30 1 DDEF CCCCCCCCOC[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 43382090 IKRRHCIGBNAGBJ-NSHDSACASA-N 309.414 1.935 30 1 DDEF CN(O)C(=O)C[C@@H](CP(=O)(O)O)c1ccc(Cl)cc1 299844557 FUUNYIMDYZYQKS-VIFPVBQESA-N 307.670 1.839 30 1 DDEF C[n+]1c(-c2ccc(/C=N/NC(=N)NO)cc2)cn2ccccc21 6072358 DCLWXNNAQUCKLV-VCHYOVAHSA-N 309.353 1.268 30 1 DDEF C[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)OCC(C)(C)CO2 28005802 GJDWWCHRBQCCFJ-ZJUUUORDSA-N 317.407 1.007 30 1 DDEF CC(=C[C@H](C)O)C=C(C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1 2356524174 TXVQYPQDJZPPHL-JSGCOSHPSA-N 323.389 1.023 30 1 DDEF C[C@@H]1NC(=O)C(=C(O)[C@H]2[C@H]3CC[C@@H](O)C[C@H]3C=C[C@H]2C)C1=O 2356794608 HZZIDRVMYJTNSW-QRNINRFLSA-N 305.374 1.485 30 1 DDEF N#C[C@H](Cc1ccc2[nH]ncc2c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 226123403 UDBPHJLPZQCCPW-AEIGPULVSA-N 309.373 1.254 30 1 DDEF COc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(F)cc1)[n+]2[O-] 40402557 DSTMSDFNZDWECI-UHFFFAOYSA-N 311.272 1.793 30 1 DDEF CN/C(=N\CCSCc1nc[nH]c1C)[P@@](=O)(O)OC 40466938 YMSZKGOKUFGWSU-UHFFFAOYSA-N 306.328 1.359 30 1 DDEF COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@H](C)OC3=O 15266317 VZSFONBSZGFZNH-RXMQYKEDSA-N 304.254 1.109 30 1 DDEF biogenic N[C@H]1Cc2cn(-c3ccc(C(F)(F)F)cc3)nc2N(O)C1=O 166325688 UARHWGQCGANSOZ-JTQLQIEISA-N 312.251 1.497 30 1 DDEF Cc1ccc(CNC(=O)[C@@H]2C(=O)N(O)C(=O)c3ccccc32)cc1 103138336 UYAGVNVLNUFMKK-OAHLLOKOSA-N 324.336 1.767 30 1 DDEF O=C1C=C/C(=C/NN2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)C=C1O 100507220 IBWCFPFNJCUOSW-OMAOCPHGSA-N 312.325 1.153 30 3 DDEF C=CCN[C@H]1C2=C(OC(C)(C)[C@H]1O)C(=O)c1ccccc1C2=O 29134728 HKIMEGFIYCHVJQ-GUYCJALGSA-N 313.353 1.634 30 1 DDEF COC1=CC(=O)C=C2CCCCC(=O)CC[C@H](C)OC(=O)[C@]21O 2356492274 ZJRRBLMTRFXLMZ-GTNSWQLSSA-N 322.357 1.612 30 1 DDEF CCCCCCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O 84668759 SHDFSZYRVCBUSH-KBXIAJHMSA-N 305.484 1.525 30 1 DDEF C[C@]12C[C@@H]3/C(=N/O)CC[C@H](C1)[C@]3(N1CCOCC1)C/C2=N/O 195514249 GKELHXYNBNIXOX-CGILKPCESA-N 307.394 1.948 30 1 DDEF N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1c[nH]cn1 82064608 UDOVOJLQRFPBLV-LBPRGKRZSA-N 303.366 1.118 30 1 DDEF C[C@@H](NC(=O)c1ccc(C#Cc2ccncc2)cn1)C(C)(C)O 96933592 FXEWGXCDEFXUFF-CYBMUJFWSA-N 309.369 1.766 30 1 DDEF O=C(CCCC(=O)N[C@@H]1CCN(Cc2ccccc2)C1)NO 1772645704 DEIDIUWZIGYQTK-CQSZACIVSA-N 305.378 1.053 30 1 DDEF Cc1ccc2c(c1)[C@]1(C)C=C(NC(=O)CN(C)C)C(=O)C[C@@H]1O2 169316323 QNWGFPYPGOEQIO-WMZOPIPTSA-N 314.385 1.548 30 1 DDEF C[C@H](OC(=O)C=Cc1ccccc1[C@@H]1O[C@H]1C)[C@H](N)C(=O)O 2356845344 ODWSYVQLIHQQPN-FCIDVOKBSA-N 305.330 1.503 30 1 DDEF CC(=O)O[C@@H]1C[C@H](C)O[C@]12CC(=O)C1=C(C)C(=O)O[C@@H]1C[C@H]2C 13430317 FAZROMMMPAJLRY-JEWLPUSOSA-N 322.357 1.707 30 1 DDEF biogenic CN(C)c1ccc(CC(=O)NCCCCCC(=O)NO)cc1 40938110 AGYREGBRXKBILR-UHFFFAOYSA-N 307.394 1.477 30 1 DDEF C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@@H](OC(C)=O)[C@@H]12 5767297 AKSKHQQIZQNYLX-MMCSFCSJSA-N 306.358 1.753 30 1 DDEF COc1c(C)cc([C@@]2(O)COC3=CC(=O)C=C[C@H]3C2)cc1O 2356413513 ZKOGWWZXNHEVNY-GTNSWQLSSA-N 302.326 1.956 30 1 DDEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 2356587612 QXWVUENFYAZUPK-QLFBSQMISA-N 304.415 1.309 30 1 DDEF CC(=O)C1=COC[C@H]2[C@@H]3C[C@@]4(C(=O)Nc5ccccc54)[C@H](C[C@@H]12)N3 34753940 JSICBRBQQCJWKS-BRDAFKOMSA-N 324.380 1.746 30 1 DDEF C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)C[C@H]12 49807986 JRTIKBMBXBPGNG-DOJYKCHUSA-N 308.374 1.833 30 1 DDEF N#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)Cc1ccccn1 95897546 HAFLBQPDDVSURG-NUJGCVRESA-N 307.353 1.503 30 1 DDEF CNC(=S)NN=C(C)CCCC(C)=NNC(=S)NC 254011720 IBBJVLJKTNANGK-UHFFFAOYSA-N 302.473 1.096 30 3 DDEF COc1ccc(Cl)cc1C#Cc1nc(C(=O)O)cnc1N 587910857 WCRJFLWSCMYUHC-UHFFFAOYSA-N 303.705 1.819 30 1 DDEF O=CC(C=O)c1ccc(-c2nc3cnncc3[nH]2)cc1[N+](=O)[O-] 587261679 FXSCMPVKPYFUGZ-UHFFFAOYSA-N 311.257 1.410 30 1 DDEF O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)/N=C\c2ccccc2O)cc1 103515228 UHOLCZYARRVRMM-WJMMFUIDSA-N 316.313 1.814 30 1 DDEF COc1ccc(Cl)cc1C#Cc1ccc(S(N)(=O)=O)nc1 587918458 SDNKEOZJIULBLO-UHFFFAOYSA-N 322.773 1.791 30 1 DDEF C=C1C(=O)O[C@H]2C=C(C)[C@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3C[C@@H]12 15059390 UTPGJEROJZHISI-UDSOWZMRSA-N 306.358 1.753 30 1 DDEF biogenic,in-vitro N#C[C@H](C(=O)Nc1ccc(Br)cn1)C(=O)C1CC1 169714927 WGGZCXCSCUXXJL-VIFPVBQESA-N 308.135 1.901 30 1 DDEF COc1ccc(C2=CNN/C2=C2\C=CC(=O)C=C2O)cc1OC 103657737 LHDORMBCNUAMSV-SFQUDFHCSA-N 312.325 1.987 30 3 DDEF O=C1C=CC([N+](=O)[O-])=C/C1=C1/C[C@H](c2ccccc2F)NN1 100561044 YPYROCNRZKWQKD-MBFWDRTGSA-N 301.277 1.918 30 3 DDEF C#CCN(C)C(=O)C[C@H]1CCNC[C@@H]1Cc1cc(C(C)=O)on1 2356866551 WFPQBYVXMPBGAK-KGLIPLIRSA-N 317.389 1.127 30 1 DDEF C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1C(=O)O 8300666 DQIXALFYRXJBCQ-MELADBBJSA-N 312.369 1.458 30 1 DDEF biogenic CS(=O)(=O)c1cccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1 586925573 HHVLHFXQUOQGBR-UHFFFAOYSA-N 324.325 1.167 30 1 DDEF C=C(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC 1772635590 HOYUFPINCPNZDV-UHFFFAOYSA-N 310.302 1.598 30 1 DDEF CC#CCOc1ccc(S(=O)(=O)N2CC[C@H](S)C2)cc1 16052299 BLIQFUCBRCDFAI-ZDUSSCGKSA-N 311.428 1.782 30 1 DDEF in-vivo C=CCCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC 1857541942 FTENHHODTCGICE-ZDUSSCGKSA-N 309.387 1.973 30 1 DDEF COC1=CC(=O)C([C@@H]2COc3c(ccc(O)c3OC)C2)=CC1=O 3473596 BCRMQBPKTAFKBY-JTQLQIEISA-N 316.309 1.560 30 1 DDEF biogenic,in-vitro C=CCN(Cc1cccc(CN(CC=C)C(=N)N)c1)C(=N)N 27092870 KUIJABITQGCOCV-UHFFFAOYSA-N 300.410 1.450 30 1 DDEF CC1(C)OC2=C(C[C@H]3[C@H]1CC[C@]3(C)O)C(=O)[C@]1(O)CO[C@@H]2C1 2356402053 XJXFAXABLHFWSI-XTUVOZTNSA-N 308.374 1.319 30 1 DDEF CC(=O)O[C@]1(C)CC(=CCC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1 2356847628 OYHDNVYRXVFVIC-BTDLBPIBSA-N 321.373 1.677 30 1 DDEF C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)C=C[C@@]3(C)C(C)=C[C@H](OC(C)=O)[C@@H]12 238764277 FOJGPFRXEVXUDH-FCEQMAOESA-N 318.369 1.919 30 1 DDEF O=C(CCCC(=O)N[C@H]1CCN(Cc2ccccc2)C1)NO 1772644862 DEIDIUWZIGYQTK-AWEZNQCLSA-N 305.378 1.053 30 1 DDEF COC1=C[C@]23CCN[C@H](Cc4cc(O)c(OC)cc42)C3=CC1=O 15216576 UAILJXHNUWQNKQ-FZKQIMNGSA-N 313.353 1.596 30 1 DDEF C=CCN1CCC[C@H]([C@H](O)c2ccc3c(c2)OCCO3)C1=O 103282788 NTPLAUOUNDKGHK-CZUORRHYSA-N 303.358 1.916 30 1 DDEF CC(C)(C)NC[C@@H](O)COc1nc2ncccc2cc1C#N 27754101 JHHIUJRASOGQNH-CYBMUJFWSA-N 300.362 1.629 30 1 DDEF O=C1C=CC2=C(Oc3c(ccc(O)c3O)/C2=C/C=C(O)O)C1=O 29051635 GOMNYLPSNVXJKM-CLTKARDFSA-N 314.249 1.793 30 1 DDEF CN(C)C(=O)c1ccc2c(c1)[C@@]1(C=CC(=O)C(Cl)=C1)NCC2 962920538 BRPHCWDNDVJWNO-KRWDZBQOSA-N 316.788 1.991 30 1 DDEF COc1cc(CC#Cc2cnc(N)nc2N)cc(OC)c1OC 14968123 WIXBZQPHDDQZMI-UHFFFAOYSA-N 314.345 1.261 30 1 DDEF CC1=CC(=O)c2c(COC(=N)O)c3n(c2C1=O)C[C@H]1[C@@H]3[N@@]1C 1857627465 XNYBVGVDABNCKY-XVXCCUSXSA-N 301.302 1.191 30 1 DDEF N#C[C@@H]1C(=O)N(c2ccccc2)N[C@@]12OC(=O)c1ccncc12 1650254 TUXSEHKTMIZMDY-MLGOLLRUSA-N 306.281 1.096 30 1 DDEF C=C[C@@H]1CCC2=C([C@H](O)C(=O)[C@]3(O)[C@H]2CCCC3(C)C)[C@H]1O 2356327666 GHIOOVSMRJABRE-MWBIHCGNSA-N 306.402 1.741 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(COC(C)=O)=CCC[C@@]1(C)O[C@H]21 2356425093 FLKBAKIHWWXMFX-JRBZFYFNSA-N 322.357 1.276 30 1 DDEF CC(C)[C@@H]1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O 101171316 RAOCWDVOGRLRSY-XEHSLEBBSA-N 323.370 1.950 30 1 DDEF COC1=C(O)C(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@H](C)O[C@@H]3C 2356632224 HTQUGNSRVPGZHC-PHDIDXHHSA-N 320.297 1.915 30 1 DDEF CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@]21CO1 33986104 UGISZOXYFHGCSR-IKIFYQGPSA-N 306.358 1.790 30 1 DDEF COCOc1ccccc1C(=O)/C=C/c1ccc2c(c1)B(O)OC2 195519209 VFPRJCSMLUASOI-VQHVLOKHSA-N 324.141 1.783 30 1 DDEF O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccc2c(c1)OCCO2 195523628 RZZOGXSEUZIRCF-GORDUTHDSA-N 322.125 1.572 30 1 DDEF C=C(COC(C)=O)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@@H](O)CC[C@H]1C 2356420372 XPBYFVXUSZCMJO-KMGCWTRPSA-N 306.358 1.550 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)C1=C[C@H](OC(C)=O)C(=O)[C@@]12C 2356609264 TUACAXKRNFXGPK-ZBYHOTKQSA-N 304.342 1.961 30 1 DDEF C=CCO/N=C(\C#N)C(=O)NCC1=NO[C@H](c2ccccc2)C1 26159251 BEZXDYORAMSVCA-AUQXIXNCSA-N 312.329 1.702 30 1 DDEF CCOC(=O)[C@@H]1CC2=C(CC(C)(C)CC2=O)N(CCOC)C1=O 61942707 DYPBDLZMIKPSAM-GFCCVEGCSA-N 323.389 1.688 30 3 DDEF NC(N)=N/N=C/c1c(-c2ccncc2)nc2sc(Cl)cn12 35086143 HFERQHRLBWCWNE-YAXRCOADSA-N 319.781 1.719 30 1 DDEF CC(=O)C1=C(O)/C(=C/c2ccc([N+](=O)[O-])cc2)N(C(C)=O)C1=O 1911579328 YMBVQRFRYOHPPB-GHXNOFRVSA-N 316.269 1.726 30 1 DDEF COc1ccc(-c2nc(N3CCOCC3)nc(O)c2C#N)cc1 5095556 RKUIBFNPIOWCFY-UHFFFAOYSA-N 312.329 1.566 30 1 DDEF N#Cc1cccc([C@@H](CC(N)=O)N2C(=O)c3ccccc3C2=O)c1 13757382 WMITULKCXUQAJI-OAHLLOKOSA-N 319.320 1.771 30 1 DDEF C=C1[C@H](C)C[C@H](O)[C@]2(C)[C@@H]1[C@H](O)C=C1[C@H](OC)O[C@H](OC)[C@@H]12 2356336255 KFRZYNUEUBAILG-NEZSGKMMSA-N 310.390 1.458 30 1 DDEF O=C1C(=Cc2cc(O)c(O)c(O)c2O)COc2cc(O)ccc21 2356395937 YMPUCNLVTHKXGE-UHFFFAOYSA-N 316.265 1.873 30 1 DDEF C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(=O)ccn(CC#N)c2n1 84758667 MZUFVSMPTFUMGZ-CMPLNLGQSA-N 313.361 1.855 30 1 DDEF N#C[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)Cc1ccccn1 95897550 HAFLBQPDDVSURG-LZLYRXPVSA-N 307.353 1.503 30 1 DDEF N#Cc1c(NC(=O)c2cccs2)[n+](=O)c2ccccc2n1O 377845803 MVOJCPMZXIXGPC-UHFFFAOYSA-O 313.318 1.979 30 1 DDEF C=CCN1CC[C@@H](O)[C@@H](N2CCN(c3ccccc3)CC2)C1 169354295 JXNAAONLLYWBKP-ZWKOTPCHSA-N 301.434 1.430 30 1 DDEF C[C@H]1C[C@H](O)CC=CC(=O)c2c(O)cc(O)cc2CC(=O)O1 2356378809 WOBBLYPFZHAXLD-GXSJLCMTSA-N 306.314 1.466 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(COC(C)=O)=CCC[C@@]1(C)O[C@@H]21 2356425094 FLKBAKIHWWXMFX-LBKYZSNHSA-N 322.357 1.276 30 1 DDEF COC1=CC(=O)C([C@H]2COc3c(ccc(O)c3OC)C2)=CC1=O 105575119 BCRMQBPKTAFKBY-SNVBAGLBSA-N 316.309 1.560 30 1 DDEF CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc(N)cc2=O)[C@@H]1O 26673435 FRTCCVLBQGJKPA-CVEARBPZSA-N 311.341 1.423 30 1 DDEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H](O)C(=C)C[C@H](O)[C@H]12 2356588879 KSZICAFVBZQGOZ-JKJDWNRSSA-N 322.357 1.034 30 1 DDEF CC(=O)O[C@@H]1C(=O)C=COC=C1COC(=O)c1ccccc1 15263476 WSNISKVPPPGLFK-HNNXBMFYSA-N 302.282 1.772 30 1 DDEF biogenic C[C@H]1CN(c2ccc(N3CCNC[C@H]3C)cc2C#N)C[C@@H](C)O1 199270183 VMIKWWQZCXCGAR-KFWWJZLASA-N 314.433 1.970 30 3 DDEF CC1=CC(=O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@H]3C)[C@H](O)[C@H]21 238766800 WDYBZQLVYRBSPT-MCFNJTRKSA-N 318.369 1.285 30 1 DDEF COc1ccc(Cn2cc(CCCCC(=O)NO)nn2)cc1 96907695 IQNCZJNWKJCELX-UHFFFAOYSA-N 304.350 1.553 30 1 DDEF O=c1cnn(C/C(=N/Nc2ccccc2)c2ccccc2)c(=O)[nH]1 103215342 LEYTZERHHKPIOV-QNGOZBTKSA-N 321.340 1.448 30 1 DDEF COc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1OC 103257453 KWBOXUIOOWSAPA-GASCZTMLSA-N 314.385 1.123 30 1 DDEF Cn1cnc([N+](=O)[O-])c1/C=C1\Oc2ccc([N+](=O)[O-])cc2C1=O 28958614 DBJFKCQOLGYPOI-WZUFQYTHSA-N 316.229 1.853 30 1 DDEF N#C[C@@H]1C[C@H](F)C[C@@H]1C(=O)CN[C@@H]1CC[C@H](Cn2cncn2)C1 72190111 CENQDBPQDZTXHG-LXFSFDBISA-N 319.384 1.493 30 1 DDEF investigational CS[C@@H]1CN[C@H](C(=O)N[C@]2(C#N)C[C@H]2Cc2ccccc2)C1 48999401 XSOLZYSVIWKGHX-AESZEHBQSA-N 315.442 1.721 30 1 DDEF CCCCC[C@@H]1OC(/C(C)=N/OC)=C(C(=O)O)[C@H](O)[C@@]1(C)O 473147506 FPUJYQIUKJKYKE-CRTZVLTCSA-N 315.366 1.438 30 1 DDEF COc1cc(C#Cc2cnc(N)nc2N)cc(OC)c1OC 14968107 HWMMHIATTCGLSZ-UHFFFAOYSA-N 300.318 1.067 30 1 DDEF O=C(O)C=C(C(=O)CC(=O)O)C1=Cc2ccc(O)cc2OC1 2356448965 WKBLWDNPQQYILN-UHFFFAOYSA-N 304.254 1.223 30 1 DDEF CNC(=S)N/N=C(\c1cccc([N+](=O)[O-])c1)c1ccccn1 28703767 SRQDUEQGHZFXBX-GHRIWEEISA-N 315.358 1.836 30 1 DDEF COc1cc(C=CC(=O)N2C=CC(=O)CC2)cc(OC)c1O 2356732416 FRXNFKNEUWMEOM-UHFFFAOYSA-N 303.314 1.738 30 1 DDEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](CO)[C@@H]1CC[C@@H](OC(C)=O)[C@]12C 34644950 PZYPCUKIIHXLCC-CTMWFGIQSA-N 308.374 1.835 30 1 DDEF C=C1[C@@H](OC(C)=O)C[C@@H]2C[C@]3(C)[C@@H](O)C[C@@](C)(CO)[C@@H]3[C@@]12O 238757379 VIEJUZZTPSAURO-DVHVHUQNSA-N 310.390 1.015 30 1 DDEF CCOC(=O)COc1ccc(CC/C(C)=N/NC(N)=S)cc1 299863780 LLMDQJKQQWDTBJ-GZTJUZNOSA-N 323.418 1.770 30 1 DDEF Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nn1 587890641 PPBDUCSCPXFCQO-UHFFFAOYSA-N 323.183 1.832 30 1 DDEF Cn1cccc1[C@@]1(CC#N)N[C@H](C(=O)O)Cc2cccc(F)c21 962923351 QOZLTVDVUVEIFI-SUMWQHHRSA-N 313.332 1.920 30 1 DDEF COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](OC)O[C@@H](C)C1 1772600408 HUHCXYTVBDPRJF-HYORBCNSSA-N 304.298 1.858 30 1 DDEF COC1=C(C(=O)C[C@H](C)O)C(=O)[C@@](C)(C=CC=C[C@H](C)O)O1 2356691854 YZTKWXBVDPNYJD-XMZIXOGTSA-N 310.346 1.036 30 1 DDEF CC(=O)O[C@H](CC(=O)O)CC1=CC(=O)c2c(O)cccc2C1=O 85953416 ULHZNADZNVKZMC-JTQLQIEISA-N 318.281 1.494 30 1 DDEF N#Cc1ccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1F 587142937 HAJVHVRFVLVXHK-UHFFFAOYSA-N 316.317 1.888 30 1 DDEF NS(=O)(=O)c1cccc(/N=C/[C@H]2C(=O)Nc3ccccc32)c1 169726560 QDRYDAKIFWXSTA-LFMVTYOGSA-N 315.354 1.772 30 1 DDEF C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccco1 2356298279 KUDMWTFYUBEIPE-JYJNAYRXSA-N 315.417 1.285 30 1 DDEF N#Cc1nc2nc(-c3cc(F)cc([N+](=O)[O-])c3)[nH]c2nc1C#N 587160082 FTPCCVNUXSRIBF-UHFFFAOYSA-N 309.220 1.811 30 1 DDEF C=C[C@H]1OC(=O)C=C2[C@@]3(C)CCC[C@]4(C)C(=O)O[C@@H]([C@@H]43)[C@H]3O[C@]213 169666154 OBPLASPAQYLOAL-UZHQWMMKSA-N 316.353 1.914 30 1 DDEF O=[N+]([O-])c1ccc(-n2cc(/C(Cc3ccc[nH]3)=N/O)nn2)cc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c1ccc(C#C[C@]2(O)CN3CCC2CC3)cc1 40407734 YWKVMGDEOUPQGN-IBGZPJMESA-N 313.397 1.600 30 1 DDEF in-vitro C=CCN1C(=O)C[C@@H]1N(CC=C)S(=O)(=O)c1ccc(C)cc1 1655359 ZENIVTWRELYEBV-HNNXBMFYSA-N 320.414 1.916 30 1 DDEF C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](O)C=C[C@@H]3[C@@H]1C5 3831180 UIQMVEYFGZJHCZ-BKLVVLCVSA-N 311.381 1.754 30 1 DDEF COc1c(S(C)(=O)=O)ccc(C(=O)/C(=N\O)C(C)=O)c1C 103205323 VGBNJTGJLBZCRJ-KAMYIIQDSA-N 313.331 1.009 30 1 DDEF COC(=O)CC[C@]1(C)C(=O)C=C[C@]23C[C@@H]4C[C@H](O[C@]4(C)[C@@H]2O)[C@@H]13 102842738 FBBBYTFYYNYGMH-JUYMRRBGSA-N 320.385 1.629 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@]3(CO3)[C@@H]3C[C@H](C(C)=O)C(=C)[C@]3(O)C[C@H]12 2356594549 DAXUXEXNRIFWKX-URCHBCGGSA-N 304.342 1.159 30 1 DDEF C=C1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)O 140984853 PAVLVHLOYHESQN-DFGCRIRUSA-N 306.358 1.753 30 1 DDEF COc1ccc(C2=C3CS(=O)(=O)OC[C@]3(C)OC2=O)cc1 169343902 HTIHUXKZLLKKSH-AWEZNQCLSA-N 310.327 1.124 30 1 DDEF C[C@]1(O)CCCc2c1ccc1c2C(=O)C(=O)C2=C1OC[C@H]2CO 2356478062 QOVVJMXNUMJWNT-LZVRBXCZSA-N 314.337 1.346 30 1 DDEF O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(-c2ccc(F)cc2)cc1 28229430 CGAZROFVKJRMSR-LSDHHAIUSA-N 314.316 1.970 30 1 DDEF C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C/C(COC(C)=O)=C/CC[C@@]1(C)O[C@H]21 523041722 FLKBAKIHWWXMFX-FQQNWKFISA-N 322.357 1.276 30 1 DDEF biogenic N#Cc1cccc(CNCCc2ccnc(-n3ccnc3)n2)c1 263620828 ODSRQJVZWSSZFG-UHFFFAOYSA-N 304.357 1.866 30 1 DDEF in-vitro Cn1nncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890039 MCIRVSAZNYHLFD-UHFFFAOYSA-N 323.183 1.832 30 1 DDEF COC(=O)[C@H](C#N)[C@]1(C)N[C@H](C)Cc2c(OC)ccc(OC)c21 963635594 NDCRRAQKWWIUBN-MOCULFSLSA-N 318.373 1.766 30 1 DDEF C=CCc1ccc(O)c(-c2cc([C@H](O)[C@@H](O)CO)ccc2O)c1 14585193 BVHBMPTTZTZCCL-ROUUACIJSA-N 316.353 1.880 30 1 DDEF biogenic,in-vitro COC1=C/C(=C/NNc2nc3ccccc3[nH]c2=O)C=CC1=O 15953325 ITNCRIWQPXQUID-MDZDMXLPSA-N 310.313 1.393 30 3 DDEF CCCCCCCCc1cn2c(n1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO 169697537 OMVDIWMZQBJVFN-XQLPTFJDSA-N 312.410 1.088 30 1 DDEF O=C1CCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)O2 1857585488 IPIPIYPSMWXJHP-JTQLQIEISA-N 309.299 1.655 30 1 DDEF CC(=O)OC1=C(C[C@H](O)C(C)(C)O)C(=O)c2ccccc2C1=O 3637519 FAPWNEDDKYIPJV-ZDUSSCGKSA-N 318.325 1.405 30 1 DDEF COc1cc2c(cc1OC)=C(C)N/C(=C1/C=CC(=O)C=C1O)C=2 104002390 UCXFJCAFVMYYGF-SQFISAMPSA-N 311.337 1.051 30 3 DDEF Cc1nc2ccc(C#CC(C)(C)CO)cc2n1-c1ncnc(N)n1 103249622 NHHKXIKJWPOLLY-UHFFFAOYSA-N 322.372 1.471 30 1 DDEF Nc1n[nH]cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880593 SOAVZRQLSDWDRV-UHFFFAOYSA-N 323.183 2.009 30 1 DDEF CCCCCCCNC(=O)/C=C/NC(=O)[C@H](O)C(C)(C)CO 1857576552 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CN/C(N)=N\c1nc(-c2cccc(CNC(C)=O)c2)cs1 3930728 ZWHOXLHUNPNLQT-UHFFFAOYSA-N 303.391 1.612 30 1 DDEF CC(C)CC(=O)O[C@H](C=CC=CC#CC#CC=CCO)CCO 2356465650 CFABDDKGSZNDNB-GOSISDBHSA-N 316.397 1.994 30 1 DDEF C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CC[C@@H]3O[C@]3(C)C[C@H](O)[C@@H]12 2356489350 UMBZQSUBTTXDBJ-LVNYTYFRSA-N 322.357 1.276 30 1 DDEF CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO)CCC(C)=C[C@@H]3O[C@H]1[C@]21CO1 256547713 DFPPNUOWRKIOKO-IAFLNBNSSA-N 308.374 1.583 30 1 DDEF endogenous,in-man NC(N)=NC(=O)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 28819098 GABSTTXPOCCMIK-UHFFFAOYSA-N 324.300 1.552 30 1 DDEF CNC(=N)N/N=C/c1ccc(-c2cn3ccsc3[n+]2C)cc1 26827358 CZQOBQXOLRZLGR-GIJQJNRQSA-N 313.410 1.570 30 1 DDEF C[C@H]1CCC(=NNc2ccccn2)c2ncc(C(=O)O)c(=O)n21 253632455 DFXCITVLCIPLJK-VIFPVBQESA-N 313.317 1.508 30 1 DDEF N#Cc1nc(Cl)cc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc12 586929648 GRTKGPHLLWHDAH-UHFFFAOYSA-N 322.737 1.125 30 1 DDEF CSc1ccc([C@H](SCC(=O)NO)P(=O)(O)O)cc1 1857572664 HTOYGFWFDNRLAI-JTQLQIEISA-N 323.332 1.823 30 1 DDEF CCCC[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO 14946080 OUZHNKSAQNAXTF-GFCCVEGCSA-N 318.370 1.477 30 1 DDEF CC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@@]1(C)[C@@]21CO1 2356326400 WZFYEPWITNJQHM-XYARUCEZSA-N 308.374 1.582 30 1 DDEF CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccc(=O)[nH]c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c1ccc(C#C[C@H]2CN3CC[C@H]2C[C@@H]3CO)cc1 40406198 GEZQBWZWZWILMT-OKZBNKHCSA-N 313.397 1.918 30 1 DDEF CCCCCCCCCCN1C[C@H](O)[C@](O)(CCO)[C@H](O)C1 299835760 LMDLBRNDJLVRJW-FVQHAEBGSA-N 317.470 1.278 30 1 DDEF Cc1cc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)ccc1C#N 1857566887 NLUWQVAMHXXCDH-AWEZNQCLSA-N 308.385 1.986 30 1 DDEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC=O 27619044 GJTCUBHNFOWIPU-AWEZNQCLSA-N 306.362 1.643 30 1 DDEF C=C1C(=O)O[C@@H]2[C@H](OC(C)=O)[C@H](C)CCC[C@@]3(C)O[C@H]3[C@H](O)[C@@H]12 85678040 ZZIWIHVMLLHIPS-GQWRLITLSA-N 324.373 1.354 30 1 DDEF in-man C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1(O)C[C@H](OC(C)=O)C(=C)[C@H]21 238763829 OJPBAIZTCQGCBD-KSXIZUIISA-N 304.342 1.673 30 1 DDEF C=CCN1C[C@H](COCc2ccccc2)OCCS1(=O)=O 96021250 JGCJIXCQTXVFOL-OAHLLOKOSA-N 311.403 1.420 30 3 DDEF CCN(CC)C1=CC(=O)/C(=C/NNc2nc(=O)cc(C)[nH]2)C=C1 13122230 BDDCNCUNYQEQME-ZRDIBKRKSA-N 315.377 1.243 30 3 DDEF CC(=O)N1C[C@H](F)[C@@H](OCc2nc3ccc(C#N)cc3[nH]2)C1 2356451392 FHKGIFDFVXZBSQ-FZMZJTMJSA-N 302.309 1.520 30 1 DDEF COc1cccc2c1C(=O)/C(=C(\CO)[C@@H]1OC(=O)C[C@H]1C)O2 43058943 MZQDVARUQLLSGL-DAASKRTBSA-N 304.298 1.468 30 1 DDEF O=C(/C=C/c1cn(Cc2nc3ccccc3s2)nn1)NO 84725528 PHUXESRMVBVOSF-AATRIKPKSA-N 301.331 1.455 30 1 DDEF CCn1nnnc1SCC(=O)Nc1sc(C)c(C)c1C#N 4882601 LLVDPRGFEJGWHF-UHFFFAOYSA-N 322.419 1.974 30 3 DDEF C=C1[C@H](OC(C)=O)C[C@@H]2[C@H](O)[C@]3(C)C[C@H](O)C(C)(C)[C@@H]3[C@]12O 13383145 LJXWMZGNZNLFQL-RFRODDETSA-N 310.390 1.013 30 1 DDEF biogenic O=C(NO)[C@H](Cc1ccccc1)C(=O)NC1Cc2ccccc2C1 35270188 AWMKPJYVJXCYSP-QGZVFWFLSA-N 324.380 1.634 30 1 DDEF N#Cc1c[nH]c2nc(N)nc(N(CCO)C3CCCCC3)c12 1772609576 USTRGQRKAKECMH-UHFFFAOYSA-N 300.366 1.543 30 1 DDEF C=C1C[C@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12 13326209 VMABHCXZIFTMHL-OSLXHZNNSA-N 304.342 1.529 30 1 DDEF C=C(C)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21 2356437638 AIUFGARKUIBNLV-AYYATWNNSA-N 318.369 1.919 30 1 DDEF O[S@+]1NN(c2ccccc2)[S@@+](O)NN1c1ccccc1 4134388 HPEXKMLGCBCYAT-WOJBJXKFSA-N 310.404 1.865 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)[C@H](OC(C)=O)C(=C)[C@H]3C[C@H]12 105331289 SLPRVQMWUDZQNX-FGIIDVPQSA-N 306.358 1.753 30 1 DDEF Cc1sc2nc(-c3ccncc3)c(/C=N/N=C(N)N)n2c1C 35086140 QSJFZXZCZKZZNJ-CNHKJKLMSA-N 313.390 1.682 30 1 DDEF CCOC(=O)c1cn(C[C@H]2CO2)c2c(F)cc(F)cc2c1=O 96909062 GGLBPJLVEJTFGV-VIFPVBQESA-N 309.268 1.855 30 1 DDEF COc1ccc(Cl)cc1C#Cc1cn(C)c(=O)n(C)c1=O 587913030 UKQRJUCTQBEXLM-UHFFFAOYSA-N 304.733 1.146 30 1 DDEF C/N=C(\N)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 13606033 KUVISCAVCBWCRS-UHFFFAOYSA-N 300.339 1.399 30 1 DDEF C=C[C@H](CC(=O)O)NC(=O)CCCNc1ccc(C(=N)N)cc1 13741918 BLUYFFLDHADJNU-GFCCVEGCSA-N 318.377 1.308 30 1 DDEF CC#C[C@@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@@H]1C)C1=CCCC1 17250388 UCTOEHTYBBRGKA-QBIMZIAESA-N 303.402 1.877 30 1 DDEF O=[N+]([O-])c1ccc(/C=N/N=c2[nH]nc(-c3ccncc3)o2)cc1 1857604924 NFJFOCDCCGFTGX-CXUHLZMHSA-N 310.273 1.908 30 1 DDEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C[C@](C)(C=O)[C@]2(O)[C@@H](C=O)[C@H]1C 2356532451 YEZCFSPPFDTKFE-OZTIPCMYSA-N 310.390 1.755 30 1 DDEF CC(=O)N[C@@H]1c2cc(C#N)c([N+](=O)[O-])cc2OC(C)(C)[C@H]1O 26579397 PEIZUFDVKLUKKZ-OLZOCXBDSA-N 305.290 1.176 30 1 DDEF C#CCNCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1 103271095 KIPYTLOOVYNKFV-UHFFFAOYSA-N 301.298 1.181 30 1 DDEF CC(=O)OC[C@](C)(O)[C@@H]1CC[C@]2(C)C(=C(C)C(=O)C[C@@H]2O)C1 2356507328 RSMPVABNCXYPQH-ZFVVBOAOSA-N 310.390 1.757 30 1 DDEF CC(C)Cn1nnnc1S(=O)(=O)Cc1cccc(C#N)c1 13815227 PKWGGRGZQPNHNT-UHFFFAOYSA-N 305.363 1.175 30 1 DDEF NC(=O)/N=C1\N[C@H](Cc2ccccc2)C(=O)N1Cc1ccccc1 1634408 OUPOPKGMZUORSH-OAHLLOKOSA-N 322.368 1.664 30 1 DDEF CNc1ccc(C(=O)[C@](C)(O)C=C(C)C=CC(=O)NO)cc1 2356337123 WEXOYJKWDYVPDW-MRXNPFEDSA-N 304.346 1.670 30 1 DDEF O=C(O)CCCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1 40834029 SHQPSNGRYGFUSI-RIYZIHGNSA-N 310.335 1.258 30 1 DDEF CC(C)C(=O)N[C@H](C(=O)NO)c1ccc(-n2cccn2)cc1 299826282 ZZLMORFDMAOBOY-ZDUSSCGKSA-N 302.334 1.191 30 1 DDEF CCCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccccc1 13779788 WGUQAEXNOBFCNK-KBPBESRZSA-N 306.431 1.655 30 1 DDEF O=C1C=CC=C/C1=C\N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 103979759 DTGGOWHEUMBXAI-QVRYCZTOSA-N 316.313 1.158 30 3 DDEF C#C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccc(F)c1 2356300452 KTCBVODVCMSTLA-YDHLFZDLSA-N 322.405 1.448 30 1 DDEF CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]12 103295241 QONYNSMAVSRIRD-NOGGTJNGSA-N 304.342 1.961 30 1 DDEF Cn1cncc1C#Cc1ccc2cc(CCCO)oc(=O)c2c1 36388912 QENLJPGWWUJRDA-UHFFFAOYSA-N 308.337 1.851 30 3 DDEF COC(=O)c1cccc([C@]2(CC#N)NCCc3ccc(O)cc32)n1 963342826 TWSKCABUPKQJFH-GOSISDBHSA-N 323.352 1.877 30 1 DDEF O=c1nc(/N=C\N2CCCCC2)ccn1[C@H]1CC[C@@H](CO)O1 53151343 ZGQGLFQAFQHIFA-PRFZHCMLSA-N 306.366 1.059 30 1 DDEF COC(=O)[C@](C)(O)C1=C[C@]2(C)C(=CC1=O)[C@H](OC)CC[C@H]2C 2356554197 LTVQQKWFMPPMMP-BFPUKSLXSA-N 308.374 1.797 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@]3(C)C(=O)C=C[C@@](C)(OC(C)=O)[C@@H]3C[C@H]12 238733926 CNQOVOAKASKYMA-NBPCOJJXSA-N 304.342 1.961 30 1 DDEF NS(=O)(=O)c1ccc(CC/N=C/c2ccc(O)cc2)cc1 169343949 YODTXHUNTWZMGN-GZTJUZNOSA-N 304.371 1.701 30 1 DDEF O=c1cc(CCc2ccccc2)oc2c1[C@@H]1O[C@@H]1[C@@H](O)[C@H]2O 2356410420 KZUWROKPMZSJPQ-YQFWSFKMSA-N 300.310 1.273 30 1 DDEF C=C1C(=O)O[C@H]2C=C(COC(C)=O)CC[C@@H](O)C(=C)C[C@H](O)[C@H]12 2356587917 BXUMVLFGZURENL-UGUYLWEFSA-N 322.357 1.036 30 1 DDEF CCC(=O)NCCNc1nc2cc3c(cc2cc1C#N)OCO3 35311909 FGRHHTUZQDKZIN-UHFFFAOYSA-N 312.329 1.773 30 1 DDEF C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H](O)[C@]3(C)C[C@H](OC(C)=O)[C@@H]12 238766967 AKSKHQQIZQNYLX-QARARZEYSA-N 306.358 1.753 30 1 DDEF C=C1[C@@H]2C[C@@H]2[C@@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@@H](OC(C)=O)[C@@H]12 238776177 CEEKQDNVMHWRJZ-OICRXNDXSA-N 304.342 1.712 30 1 DDEF CC#CC#CC=C1O[C@]2(OC=C[C@@H]2OC(=O)CC(C)C)[C@H]2O[C@H]12 2356423668 AVBDYCCRUUGQMY-RANZSIQMSA-N 314.337 1.893 30 1 DDEF CCOC(=O)C1=C(C)N/C(=C\Nc2ccc(OC)cc2)C1=O 104026030 GYCKEYJZRCIONG-LCYFTJDESA-N 302.330 1.958 30 3 DDEF O=C1C=Cc2ccccc2/C1=C/NN1C(=O)CSC1=S 33848969 GGYZCRIGXYYVHZ-XFFZJAGNSA-N 302.380 1.988 30 3 DDEF COc1cc(OC)c2c(c1O)C(=O)C(CC(C)=O)=C(O)C2=O 14761847 JCQDHRNSRIBBOU-UHFFFAOYSA-N 306.270 1.580 30 1 DDEF biogenic O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccc([N+](=O)[O-])cc1 195522651 IDZAIQDRKLVTKT-KRXBUXKQSA-N 309.086 1.709 30 1 DDEF C=C1C(=O)O[C@H]2C[C@](C)(O)[C@H]3CC[C@@](C)(OC(C)=O)[C@@H]3C[C@H]12 238747442 PLMKJBKZGVRVEX-DTZVOOCMSA-N 308.374 1.977 30 1 DDEF biogenic CN(C)/C=C1\C(=O)CC(C)(C)C[C@]12c1c(cnn1C)CCN2C 963954900 MXHKPYZEHIRENW-GPZRYRNASA-N 316.449 1.938 30 1 DDEF C=CC[n+]1c(-c2ccc(/C=N/NC(=N)N)cc2)cn2ccccc21 26829122 FOSDDSXDSOWPBY-CIAFOILYSA-N 319.392 1.897 30 1 DDEF Cn1c([N+](=O)[O-])cnc1-c1nnc(/N=C(\O)C(F)(F)F)s1 27438362 PNCRPIOHNRGYCE-UHFFFAOYSA-N 322.228 1.997 30 1 DDEF CC(=O)NCCSC(=O)CC(=O)C=Cc1ccc(O)cc1 2356838433 LZTXIEWMBZRCDP-UHFFFAOYSA-N 307.371 1.761 30 1 DDEF COc1ccc(S(=O)(=O)c2ccccc2CC(=O)NO)cc1 45286734 ITWGWXCEGHFMHT-UHFFFAOYSA-N 321.354 1.576 30 1 DDEF C=CCN(CC(=O)OCC)C(=O)C(=O)C1(OC)CCCCC1 26934903 SQBIQSUTUJBOET-UHFFFAOYSA-N 311.378 1.483 30 1 DDEF CCCCCCC[C@@H]1C[C@H](O)[C@@H](O)C=C[C@@H](O)CC(=O)O1 2356563629 LAXPXFNVDQZXJE-KBXIAJHMSA-N 300.395 1.691 30 1 DDEF C=C(C)[C@H](O)Cc1c(OC)c2ccc3c(c2n(C)c1=O)OCO3 14682513 KWKLMCSZRFVKJI-GFCCVEGCSA-N 317.341 1.755 30 1 DDEF biogenic C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@H]2C(=C)[C@@H](OC(C)=O)C[C@H]1O 13486631 LPHHZKJQJLTKBH-XSNIPSOOSA-N 306.358 1.753 30 1 DDEF N[C@@H](CC1=C/C(=N\CCc2ccccc2)C(O)=CC1=O)C(=O)O 58632081 JCOGSGITPATJKQ-AZDDOORDSA-N 314.341 1.423 30 1 DDEF in-vitro O=C(CCC1=CCCN(CCc2ccccc2F)C1=O)NO 64503470 JKYXQOVJPHSYBK-UHFFFAOYSA-N 306.337 1.813 30 1 DDEF COc1cc([C@@]2(C=O)COc3cc(O)ccc32)c(OC)cc1O 15204422 DQJNNMOUPBWQJQ-KRWDZBQOSA-N 316.309 1.992 30 1 DDEF biogenic C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@H](OCC)CC(=O)[C@@]21C 96903890 BWGRYMNECUSKRT-MTVACGABSA-N 308.374 1.629 30 1 DDEF C=C1[C@H](O)C[C@H](OC(C)=O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 169672615 SLOXZTURMQKWSH-FWUMSREZSA-N 308.374 1.833 30 1 DDEF C[C@@H](O)[C@H](O)CCC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2356862757 LUTNWOADPCFJAA-PRHODGIISA-N 312.282 1.423 30 1 DDEF CC(C)C[C@H](NC(=O)NCc1ccc(F)c(F)c1)C(=O)NO 653786705 QXRUCDCVGUHGRF-LBPRGKRZSA-N 315.320 1.684 30 1 DDEF N#C[C@@H]1COC[C@@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963240144 YCNWUEKJOUPMRS-IGGJQXEISA-N 309.325 1.199 30 1 DDEF CC[C@@H](C#CC#C[C@H](CCOC(C)=O)OC(C)=O)OC(C)=O 13433502 DOHAZBSNWSAPFY-JKSUJKDBSA-N 308.330 1.220 30 1 DDEF biogenic Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)(C)C)ccc1F 14946081 JAGIPNNWIKKVHL-NSHDSACASA-N 318.370 1.333 30 1 DDEF COc1cccc2[nH]cc(C/C(S)=N\OS(=O)(=O)O)c12 100193725 ZOTUJOONTCAPII-UHFFFAOYSA-N 316.360 1.782 30 1 DDEF in-vitro C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@@H]5[C@@H]76)[C@@H]1O 101450325 SYQIMSBCRURKCZ-OCRVNQIMSA-N 313.441 1.793 30 1 DDEF COC1=CC(=O)c2c(c(COC(C)=O)c3n2C[C@@H]2C[C@@H]32)C1=O 100902731 RSOVRZXCZAZOSF-DTWKUNHWSA-N 301.298 1.578 30 1 DDEF Cc1ccc(-c2c(C#N)c(N)nc(N3CCOCC3)c2C#N)o1 28875566 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305.403 1.295 30 1 DDEF CN1CCN(C2=C(Cl)C(=O)c3c(O)ccc(O)c3C2=O)CC1 73370458 OWPNEONQUYSEQD-UHFFFAOYSA-N 322.748 1.175 30 1 DDEF COC1=C(C(=O)C[C@H](C)O)C(=O)[C@](C)(/C=C/C=C/[C@H](C)O)O1 238767296 YZTKWXBVDPNYJD-ZAKDJOLZSA-N 310.346 1.036 30 1 DDEF N#Cc1nc2nc(-c3csc4c3CCOC4)[nH]c2nc1C#N 587031237 CCWJVLLPLZTARB-UHFFFAOYSA-N 308.326 1.897 30 1 DDEF COC1=CC(=O)c2c(c(COC(N)=O)c(C3CC3)n2C)C1=O 13557526 JWYIVGFZXVOAPV-UHFFFAOYSA-N 304.302 1.407 30 1 DDEF N#Cc1cccc(CN2CCOC[C@@H](Oc3cnccn3)C2)c1 2356317236 ZNPQZOQKSFKYLT-INIZCTEOSA-N 310.357 1.628 30 1 DDEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@H](OC(C)=O)C(C)=C[C@H](O)[C@@H]12 2356286869 ARZCBPZIDHYBDI-LYYZXLFJSA-N 322.357 1.034 30 1 DDEF CC(=O)O[C@H]1C[C@]2(C)[C@]3(CO)CCC(C)=C[C@H]3O[C@H]1[C@]21CO1 100824017 DFPPNUOWRKIOKO-MHKQFDIHSA-N 308.374 1.583 30 1 DDEF endogenous,in-man CC1=CCC[C@@]23O[C@H]2[C@@H](OC3=O)C2=C(C1)C(=O)C(O)=CC2=O 2356614387 RSLAGNHMADBMAP-OFQRWUPVSA-N 302.282 1.070 30 1 DDEF CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N 82065695 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DSQYPKWZMVLLOH-UHFFFAOYSA-N 314.345 1.713 30 1 DDEF Cc1ccc(CNC(=O)[C@H]2C(=O)N(O)C(=O)c3ccccc32)cc1 103138334 UYAGVNVLNUFMKK-HNNXBMFYSA-N 324.336 1.767 30 1 DDEF CC(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C1=CC(=O)C(=C(C)C(=O)O)[C@H]2O 2356477332 SFWDFSRSGGEBJN-APLKTPQYSA-N 322.357 1.625 30 1 DDEF C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1C[C@H](O)C3=CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)C2 2356380772 QINFRZDIGINJJT-SZNREIASSA-N 320.429 1.821 30 1 DDEF CCCCCCCCNC(=O)[C@@H](F)C(=O)N[C@H]1CCOC1=O 102829454 BWBIIJPASCDJEX-NWDGAFQWSA-N 316.373 1.233 30 1 DDEF O=C1C(O)=C(c2ccc(O)cc2)C(=O)[C@@]1(O)c1ccc(O)cc1 15266123 BQRVCSKSQYNOGK-KRWDZBQOSA-N 312.277 1.407 30 1 DDEF biogenic O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO)c1ccco1 96269501 FARZGTTUAZCGHF-ZDUSSCGKSA-N 313.313 1.607 30 1 DDEF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cccc(C#N)c2[nH]1 587203151 IHCZLGSAMCAONK-LBPRGKRZSA-N 313.361 1.513 30 1 DDEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 2356298498 HAINWBHVXPCFIH-QLFBSQMISA-N 306.431 1.861 30 1 DDEF CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C(=O)CS)C(C)(C)C 34801689 BJBDOOZTEPGOJP-ZYHUDNBSSA-N 316.467 1.425 30 1 DDEF CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C[C@H](CO)CC[C@]3(C)[C@]1(C)[C@]21CO1 1857566270 ANYDQAOHMBNVMS-YFFLOQLSSA-N 310.390 1.663 30 1 DDEF N[C@H](CS)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100386362 IXCHABVFGQEHNJ-SNVBAGLBSA-N 307.375 1.369 30 1 DDEF endogenous,in-vitro CCCCCCCNC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C 70647038 GMDMVIVFFXESDQ-CYBMUJFWSA-O 302.439 1.806 30 1 DDEF C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@H]1c1ccc(OC)cc1 473249055 SHBZODFDVWKFMX-HIFRSBDPSA-N 319.382 1.834 30 1 DDEF CC[C@@H](C)C[C@]1(C)C=C/C(=C2/C(=O)O[C@H](CC(=O)O)C2=O)O1 299837739 PJLKMFDHUJBABS-LINSJVKWSA-N 308.330 1.991 30 1 DDEF C/C(CCn1[nH]c(=O)ccc1=O)=N\OCCCc1ccccc1 17196470 IIFDMSGXBAMJGH-XMHGGMMESA-N 315.373 1.952 30 1 DDEF O=C1C(Br)=C[C@H]2[C@H]3C=C[C@@](Br)(C3=O)[C@@H]12 102957268 PTZPVBFJESVZAU-ASTPYSOASA-N 317.964 1.983 30 1 DDEF C=C(C)[C@H]1CCCN1CC=C1C=C(C(=O)O)N[C@@H](C(=O)O)C1 2356870199 XOGUTRMVBNEBDF-ZIAGYGMSSA-N 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1.833 30 1 DDEF COC(=O)[C@@]12Oc3cccc(O)c3C(=O)C1=C(O)C[C@H](C)[C@@H]2O 169583579 ATHNLXHYQREKCC-RBSJJVMISA-N 320.297 1.092 30 1 DDEF COC(=O)[C@H](CC(C)C)N[C@@H](C#N)[C@@H](N)Cc1ccccc1 29315802 DVRZRQXKGNGTPD-JYJNAYRXSA-N 303.406 1.626 30 1 DDEF COC(C)(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@]1(O)CO[C@H]3C1 2356721594 JVUNGKKTZPIEMK-VQOQZMAISA-N 322.401 1.973 30 1 DDEF Cn1nccc1CS(=O)(=O)Cc1nc2ccc(C#N)cc2[nH]1 586923568 QKWNAVJCMYLUIG-UHFFFAOYSA-N 315.358 1.283 30 1 DDEF N#CCC(=O)N1CCC[C@]12CCCN(c1ncnc3[nH]ccc13)C2 143656846 OTLJPDNWNUSUFF-KRWDZBQOSA-N 324.388 1.833 30 1 DDEF C=C(C)CN1CC[C@@H](N2CCN(c3ccccc3)CC2)[C@@H](O)C1 169354369 YGTRPPVYPKZUNF-MOPGFXCFSA-N 315.461 1.820 30 1 DDEF CN(CC#CC#CC(C)(C)C)c1cccc2c1C[C@H](N)C(=O)N2 29234342 RRVJSZIJPHRNJY-HNNXBMFYSA-N 309.413 1.998 30 1 DDEF CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C[C@H](CO)CC[C@]3(C)[C@@]1(C)[C@]21CO1 2356323267 ANYDQAOHMBNVMS-PMQCXYRDSA-N 310.390 1.663 30 1 DDEF 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C=C1C(=O)O[C@@H]2[C@H](OC(C)=O)[C@H](C)CCC[C@]3(C)O[C@@H]3[C@H](O)[C@@H]12 257807991 ZZIWIHVMLLHIPS-RYUTVSPOSA-N 324.373 1.354 30 1 DDEF endogenous,in-man C/N=C(/C#N)[C@@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587501301 BWIGAQKCHBNGEE-SQFNAUOLSA-N 312.325 1.948 30 1 DDEF CO/N=C/c1cc(I)c(O)c(OC)c1 17696630 LTHSZOCTQGRDTL-VZUCSPMQSA-N 307.087 1.986 30 1 DDEF CN(C)CCOc1ccc(-n2cc(C(=O)O)cn2)cc1C#N 27994207 JCZLTWZTGIUOLC-UHFFFAOYSA-N 300.318 1.383 30 1 DDEF CN1CC[C@@H]([C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)C1=O 26962664 CGZCMTGCDSLLPV-TUKIKUTGSA-N 300.358 1.652 30 1 DDEF C=C1[C@@H](O)CC[C@@H](C)[C@@H](C)OC(=O)C=C[C@@](C)(O)C=C[C@H]1O 2356798212 OZHOBSYOQSOBGU-AQFIFQLPSA-N 310.390 1.489 30 1 DDEF CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1OC=O 26278685 VRSMMHUPIAOECI-CVEARBPZSA-N 314.341 1.934 30 1 DDEF Cc1cccc(CNc2nc(C#N)nc(N3CCNCC3)n2)c1 1772644074 NJKWZQGOBIFPBG-UHFFFAOYSA-N 309.377 1.073 30 1 DDEF CN1CC[C@H]([C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)C1=O 26962675 CGZCMTGCDSLLPV-BYCMXARLSA-N 300.358 1.652 30 1 DDEF C[C@H](O)CC=CC1=CC(=O)c2c(O)cc(O)cc2CC(=O)O1 2356721265 ZNTHRAKVMVVXDE-VIFPVBQESA-N 304.298 1.591 30 1 DDEF COc1cc2c3c(c1OC)[C@]1(C=CC(=O)C[C@@H]1O)C[C@H]3NCC2 14715554 KWGMHBQBOOGVPN-UVBSCNOISA-N 315.369 1.422 30 1 DDEF biogenic Cc1ccc([C@@H](SCC(=O)N(C)O)P(=O)(O)O)cc1 96284901 YZELONIJQXNWSP-LLVKDONJSA-N 305.292 1.752 30 1 DDEF C#CCCCCCCCC[C@@H](O)C[C@@H](CO)C[C@H](O)CO 685935594 WZFKQOQODVEDIE-ZACQAIPSSA-N 300.439 1.843 30 1 DDEF biogenic,in-vitro CC(C)N(C(=O)C12C3[C@@H]4C5(C#N)C([C@@]41C#N)[C@]2(C#N)[C@H]35)C(C)C 103016207 KAKSBSXQVDCOTR-DSSODAGWSA-N 306.369 1.681 30 1 DDEF C=CCNC(=O)c1ccc[n+](CC(=O)Nc2ccc(C)cc2)c1 103172216 KCOHBYGPWZJXAE-UHFFFAOYSA-O 310.377 1.837 30 1 DDEF CC[C@@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCCc1ccccc1 27322145 SIYOYLHRGQJXDW-BMFZPTHFSA-N 323.506 1.607 30 1 DDEF C#CCNCCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O 26026326 ICKACKBOLKXDEX-CKXDQPNJSA-N 306.406 1.900 30 1 DDEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C(C)=CC(=O)[C@@H]3[C@H](OC(C)=O)[C@H]12 2356639807 DUMIUCUMEIGYLV-MSQLPUOXSA-N 304.342 1.817 30 1 DDEF C=CCN1CC[C@@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1 40564117 JXNAAONLLYWBKP-QZTJIDSGSA-N 301.434 1.430 30 1 DDEF C/N=C(\C#N)[C@@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587501300 BWIGAQKCHBNGEE-GMYFBSLISA-N 312.325 1.948 30 1 DDEF N#Cc1ccc(CSc2nc3c(O)nc(N)nc3[nH]2)c(F)c1 584905216 GEUVDHJEINQZML-UHFFFAOYSA-N 316.321 1.944 30 1 DDEF in-vitro CC(=O)N(C)CC#CCN1CC[C@@H](OC(=O)c2ccccc2)C1 26014515 XCNRJFSXJXJUTP-QGZVFWFLSA-N 314.385 1.399 30 1 DDEF CC(C)CC(=O)OCC[C@H](O)C=CC=CC#CC#CC=CCO 2356636436 ILXATFYUJVFIQN-GOSISDBHSA-N 316.397 1.994 30 1 DDEF CCCCCCCCC(=O)C[C@@H]1OCC2=C1[C@H](O)[C@@H]1O[C@@H]1[C@H]2O 2356852139 QNMWOEYGNQKVKM-FUJDEKNSSA-N 324.417 1.894 30 1 DDEF N#CCNC(=O)[C@H](CC1CC1)NC(=O)OCc1ccccc1 82064882 YGEHFZXJRVHILP-AWEZNQCLSA-N 301.346 1.721 30 1 DDEF N#Cc1nc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2nc1C#N 586908609 SJTJHWYAEONBAF-MRVPVSSYSA-N 318.296 1.677 30 1 DDEF CCCOCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1 13687455 KHJGKHYVRFFVGL-GASCZTMLSA-N 318.421 1.722 30 1 DDEF O=C(CCSc1nc(Cc2ccccc2)cc(=O)[nH]1)NO 28528412 RQFHPWOKYQVAQV-UHFFFAOYSA-N 305.359 1.348 30 1 DDEF CC#CC#C/C=C1/O[C@@]2(OC=C[C@@H]2OC(=O)CC(C)C)[C@@H]2O[C@H]12 238780440 AVBDYCCRUUGQMY-OYFCNZGKSA-N 314.337 1.893 30 1 DDEF CC[C@H](C)C[C@@]1(C)C=CC(=C2C(=O)O[C@@H](CC(=O)O)C2=O)O1 2356715716 PJLKMFDHUJBABS-KJRLAJNESA-N 308.330 1.991 30 1 DDEF COc1ccc(Cl)cc1C#Cc1cnn(-c2nn[nH]n2)c1 587909528 UGILGMIQLPQULL-UHFFFAOYSA-N 300.709 1.447 30 1 DDEF C[C@H](CC(=O)/N=C(\N)NCCCc1cn[nH]c1)c1ccccc1 169327552 PNIRYPLJVRYNAS-CYBMUJFWSA-N 313.405 1.967 30 1 DDEF CC(C)N[C@@H](C)[C@@H](O)COc1ccccc1/C=N/n1cnnc1 28767862 HRYNGYHWUHTXMQ-DHTMFSNXSA-N 317.393 1.287 30 1 DDEF COC(=CC(=O)O)[C@H](O)[C@H](OC(C)=O)[C@H]1O[C@@H]1c1ccccc1 2356846423 ONWQBROUEMQPQV-FZKCQIBNSA-N 322.313 1.034 30 1 DDEF C/C1=C/CC[C@]23O[C@H]2[C@@H](OC3=O)C2=C(C1)C(=O)C(O)=CC2=O 95910130 RSLAGNHMADBMAP-LZDBLBPDSA-N 302.282 1.070 30 1 DDEF biogenic,in-vitro C=C(C)[C@H]1COc2c(C)c(OC)c3c(c2[C@@H]1O)[C@H](O)OC3=O 238781464 QNENXNKSXQEQSX-AOAMOSOWSA-N 306.314 1.783 30 1 DDEF C=C1C(=O)O[C@H]2C=C(C)[C@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@H]3C[C@@H]12 238757076 UTPGJEROJZHISI-PTCFPADLSA-N 306.358 1.753 30 1 DDEF C[C@@H](CC(=O)/N=C(\N)NCCCc1ncn[nH]1)c1ccccc1 169327556 LYCGXPRAZPLFAM-LBPRGKRZSA-N 314.393 1.362 30 1 DDEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(C)C=C[C@](C)(O)[C@H]21 2356415245 FOJGPFRXEVXUDH-UJARPBSLSA-N 318.369 1.919 30 1 DDEF O=C1CN(/N=C/c2ncc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 26578134 WKHNBDMOAQQLDD-GIDUJCDVSA-N 315.245 1.136 30 1 DDEF COc1cccc2c1C(=O)C(=C(CO)[C@@H]1OC(=O)C[C@@H]1C)O2 2356770988 MZQDVARUQLLSGL-VXJOIVPMSA-N 304.298 1.468 30 1 DDEF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)NCCC#N 82199157 PMWUKWQPEDNCQT-MZGVWUSBSA-N 321.421 1.769 30 1 DDEF C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC[C@H]3O[C@]3(C=O)CC[C@@H]12 238743060 VVFGKSUEWXVTLV-JAVRTUCOSA-N 320.341 1.484 30 1 DDEF biogenic CC(C)(C)c1nc(-c2cnn[nH]2)c2c(N)c(C#N)c(N)nc2n1 473155268 QZLWMZZSKBYEKX-UHFFFAOYSA-N 309.337 1.143 30 1 DDEF CN(C)[C@@H](c1ccc(F)cc1)c1nc2nc(C#N)c(C#N)nc2[nH]1 587164024 QIVHUAMHVNGOAM-ZDUSSCGKSA-N 321.319 1.886 30 1 DDEF C[C@H]1N(c2ncnc3[nH]ccc23)CC[C@]12CCN2C(=O)CC#N 201039854 JDVCEJSYHJDDQZ-BZNIZROVSA-N 310.361 1.441 30 1 DDEF C#Cc1ccccc1NC(=O)CCc1cccc2c1B(O)OC2 1857543608 SSQZEWONZWOQPM-UHFFFAOYSA-N 305.142 1.457 30 1 DDEF C[C@]12CC(=O)C=C(CO)[C@@H]1CC[C@@H]1C[C@H]3C[C@@]12CC[C@]3(O)CO 2356340351 MTQXSVCSGJOCJW-XZHCTYTHSA-N 320.429 1.824 30 1 DDEF O=C1C=CC2=c3ccc(O)c4c3=C(C=CC4=O)[C@@H]3C=CC(O)=C1[C@@H]23 87529039 NDZUMKRLIPIEQP-HUTHGQBESA-N 316.312 1.213 30 1 DDEF in-vitro N#Cc1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1 473113333 FTNJYSPZRLVCRR-UHFFFAOYSA-N 305.341 1.633 30 1 DDEF N#Cc1nc2nc(-c3n[nH]c4c(F)cccc34)nc-2[nH]c1C#N 587177627 RBSUMWXWMSHVIC-UHFFFAOYSA-N 304.248 1.730 30 1 DDEF O=C(c1ccccc1O)N(O)[C@H]1CC[C@@H](P(=O)(O)O)C1 13644119 UXFMOUPFPRJEQG-DTWKUNHWSA-N 301.235 1.322 30 1 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