smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)O[C@@H]1CC2=C([C@H](C)C1)[C@@](C)(O)c1c(C)coc1C2=O 2356403161 AQTVCCKVEYDMFY-AVDZXXLSSA-N 304.342 2.650 30 1 DFEF COc1c(O)cc2c3c1[C@]1(C=CC(=O)CC1)CC[C@H]3N(C)CC2 2356499118 SJZNASFTMNIRIR-KUHUBIRLSA-N 313.397 2.881 30 1 DFEF CCN(CC)c1cccc(Oc2ccc(/C(N)=N/O)cn2)c1 72184285 VQXKBEHFYLFFHT-UHFFFAOYSA-N 300.362 2.815 30 1 DFEF N#Cc1ccc(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)cc1 653631617 KJYZKAHMTPUZHX-UHFFFAOYSA-N 313.320 2.623 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3[C@H]4CC[C@@H]3[C@@H]2C4)cc1 5955451 WOLMIBMBHRRSSH-JXJIWGBVSA-N 304.415 2.695 30 1 DFEF CCC=CC=C[C@]1(C)OC(OC)=C(C(=O)C[C@@H](C)OC)C1=O 2356408632 LHMJRRLGZPCRAH-PXAZEXFGSA-N 308.374 2.719 30 1 DFEF N#Cc1ccc(N2[C@H]3CC[C@@H]2C[C@@](O)(CO)C3)c2ccccc12 103233210 ADUDMEZCLKHPSP-QWHZDKJVSA-N 308.381 2.566 30 1 DFEF COC1=C(O)C(=O)c2c(cc3c(c2C)C(=O)C=CC3(C)C)C1=O 35875684 WDTBOXWKTJHTQZ-UHFFFAOYSA-N 312.321 2.820 30 1 DFEF O=C(NO)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 136866795 SZEWDQJBPWOOPZ-UHFFFAOYSA-N 323.389 2.509 30 1 DFEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](/C=N/N(C)C)N1 587753529 HNEUDBAQDSPJDS-HFVKGBCCSA-N 314.202 2.711 30 1 DFEF COC(=O)[C@H]1C(=O)C=C(NCc2ccc(Cl)cc2)C[C@@H]1C 100849148 HBNRNYKKSCKRIS-ZUZCIYMTSA-N 307.777 2.712 30 1 DFEF CCNc1nc(C#Cc2cc(Cl)ccc2OC)cnc1N 587910521 FRLLDXYYAXYUJA-UHFFFAOYSA-N 302.765 2.552 30 1 DFEF N#Cc1cccnc1N1CCc2oc(-c3ccccn3)nc2C1 64526565 RPQBRHRQPZEGIT-UHFFFAOYSA-N 303.325 2.566 30 1 DFEF CC(=O)N1CC2=C(CC(C)(C)CC2=O)Nc2c(O)cccc21 40876114 WFPSAEAEVFIXGU-UHFFFAOYSA-N 300.358 2.814 30 1 DFEF N#Cc1nc(Cl)cc2nc(Cc3cc(N)ccc3F)[nH]c12 587141417 RELLPIDMLPVKAA-UHFFFAOYSA-N 301.712 2.795 30 1 DFEF COC(=O)c1cccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)n1 587649062 OVVJPIDVMCMMAZ-UHFFFAOYSA-N 322.280 2.796 30 1 DFEF CC(=O)O[C@H]1/C=C(\C(=O)O)CC/C=C(\C)C(=O)/C=C\C1(C)C 100163669 CAWJVIXEBADTAC-WENXTXBHSA-N 306.358 2.821 30 1 DFEF C[C@H](/N=C1\C=C(O)c2cccnc2C1=O)[C@H](O)c1ccccc1 100897931 LIMIJZWHZNGVBU-INWSIJLFSA-N 308.337 2.740 30 1 DFEF C=CCCN1C=C(C(=O)OCC)[C@@H](c2ccccc2)NC1=O 36382010 ITUUPWBLTUJNRG-OAHLLOKOSA-N 300.358 2.776 30 1 DFEF COc1cc(O)cc(O)c1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 299855819 BPXXZAQQUWDMGG-AATRIKPKSA-N 315.281 2.911 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ncccc1CC(=O)O 587913302 OEBNHZHQSHYFQG-UHFFFAOYSA-N 301.729 2.771 30 1 DFEF O=C1C(Cl)=C(OCC#Cc2ccccc2)C(=O)c2ncccc21 1772646053 JHDQMLKHISLLPR-UHFFFAOYSA-N 323.735 2.979 30 1 DFEF N#Cc1ccc(CCOC(=O)/C=C/c2ccc(O)c(O)c2)cc1 1772599271 WKBWLUVEPRFSAH-SOFGYWHQSA-N 309.321 2.769 30 1 DFEF COc1ccc(/C(COc2ccc3[nH]c(=O)ccc3c2)=N/O)cc1 28867530 ZOPVDEDJHQMAFE-LVZFUZTISA-N 324.336 2.794 30 1 DFEF N#Cc1ncc(-c2nc3ccnc(Br)c3[nH]2)s1 587020565 CQHJNOCKQKPREU-UHFFFAOYSA-N 306.148 2.716 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](N)C(=O)O)cc1 587905694 DZFDJRCBRMDZAJ-MRXNPFEDSA-N 315.756 2.833 30 1 DFEF Cc1cc(Cl)ccc1C#Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587066700 FXUCJBVOBGAOPQ-UHFFFAOYSA-N 318.167 2.732 30 1 DFEF CSc1nnc(C)c(C/C=N/OCc2cccc(F)c2)n1 169693762 HKCKWNCRRRIWBD-FRKPEAEDSA-N 306.366 2.786 30 1 DFEF N#C[C-]1C(=N)Oc2cc([N+](=O)[O-])ccc2[C@@H]1c1cccc(O)c1 169730646 ILOLQCHZOVCEGO-HNNXBMFYSA-N 308.273 2.900 30 1 DFEF N#Cc1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)c(O)c1 202393360 WBJUVLDVJWIELU-UHFFFAOYSA-N 303.277 2.778 30 1 DFEF CCCCCCC#C[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1 8019954 NIKAMBWYHURJTP-BZSNNMDCSA-N 322.401 2.779 30 1 DFEF C[C@@H]1C=C[C@@H](CO)c2c(O)c3c(c(O)c21)C(C)(C)C=CC3=O 28874218 JWOBFTBMBKGBKH-ZJUUUORDSA-N 300.354 2.877 30 1 DFEF CCCS(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1 34948747 BKJARJTZZXCKKA-UHFFFAOYSA-N 303.387 2.715 30 1 DFEF N#Cc1c(C(F)(F)F)cc(NCCN)n2c1nc1ccccc12 72107949 QVVPRQSOMTYEST-UHFFFAOYSA-N 319.290 2.749 30 1 DFEF N#C[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219311099 FNUIDHMDMWFOTD-RDGPPVDQSA-N 319.408 2.531 30 1 DFEF CCO/N=C(\C)c1ccccc1NS(=O)(=O)C(F)(F)F 28977017 FDHGSWCFNGPWKX-OVCLIPMQSA-N 310.297 2.709 30 1 DFEF N#Cc1nc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2nc1C#N 587967510 OIMQERWHCAMXKI-UHFFFAOYSA-N 316.368 2.936 30 1 DFEF C#Cc1cccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1 586881003 REEKTSUNQIHDSE-UHFFFAOYSA-N 316.408 2.963 30 1 DFEF CCOC(=O)Cn1cc(C#Cc2cc(Cl)ccc2OC)cn1 587908954 GCWJVKUUTMXRMX-UHFFFAOYSA-N 318.760 2.508 30 1 DFEF COc1ccc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2n1 587262123 NFHXAZZTILBVLW-UHFFFAOYSA-N 308.297 2.583 30 1 DFEF CCCCCCCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O 1857571133 XNLMGOQQRWBETB-BRSBDYLESA-N 315.498 2.742 30 1 DFEF C(=N\N1CCOCC1)\c1nc(-c2ccccc2)n2ccccc12 13114139 WZTHLFSSDQYQEH-RGEXLXHISA-N 306.369 2.667 30 1 DFEF CCc1cccc(-n2nc3c(c(C#N)c2=N)CC(C)(C)OC3)c1 169730338 LVTLTCPBTKPPOF-UHFFFAOYSA-N 308.385 2.637 30 1 DFEF N#Cc1ccc2c(c1)c(=N)[nH]n2Cc1ccc(C(F)(F)F)nc1 1857545148 HSYWNHUKGPBHII-UHFFFAOYSA-N 317.274 2.783 30 1 DFEF C=C1[C@H]2C[C@H]3[C@@H]4N=C[C@@]5(C)CCC[C@@]46[C@@H]5CC[C@@]3([C@H]1O)[C@@]6(O)C2 2356371407 YYGZDEFJEWISCO-ZUCKDLEHSA-N 313.441 2.714 30 1 DFEF COC(=O)[C@@H](CC(C)C)/N=C1\C=C(O)c2ccccc2C1=O 28529644 ISQYIDREBRAVJM-QFGUUYLXSA-N 301.342 2.811 30 1 DFEF CCCCC(=O)OCC#Cc1coc2cc(OC)ccc2c1=O 64549437 UZMFBGQFAFBNJG-UHFFFAOYSA-N 314.337 2.887 30 1 DFEF CC(=O)c1cc(CC=C(C)CO)c(O)c(C[C@H]2OC2(C)C)c1 2356478050 QGKOWYUDIIPVQR-MRXNPFEDSA-N 304.386 2.796 30 1 DFEF O=C1NCC/C(=N\Nc2ccccn2)c2c1[nH]c1ccc(F)cc21 70460222 NOOMEBXFKHIBIE-LPYMAVHISA-N 323.331 2.652 30 1 DFEF CC(C)[C@H]1C(=O)O[C@H]2[C@@H](c3cc(C#N)ccc3OC2(C)C)N1C 96941759 SOADWEVCMFSXPV-XHSDSOJGSA-N 314.385 2.652 30 1 DFEF CCOC(=O)c1c(C)nc(O)c(C#N)c1-c1ccc(F)cc1 653856999 GVYFBPYWAHOXKX-UHFFFAOYSA-N 300.289 2.950 30 1 DFEF CN(C)C/C=N/c1cc(O)c2cn(-c3ccccc3)nc2c1O 169719076 JVKHSKVFBCRTLG-QGMBQPNBSA-N 310.357 2.701 30 1 DFEF N[C@@H](CS)CNc1cccc(Oc2ccc(C(=O)O)cc2)c1 28765183 XAJRZOQJWOXYLG-GFCCVEGCSA-N 318.398 2.846 30 1 DFEF CC(=C1C(=O)C[C@H]2[C@H]1C2(C)C)N1CCN(c2ccccn2)CC1 2356734309 FICVESBZWGMBSB-KBXCAEBGSA-N 311.429 2.723 30 1 DFEF COc1cc(O)c(C(=O)/C=C(\O)c2ccc(O)cc2)c(OC)c1 137256002 HPTNQLQLMUERRK-LCYFTJDESA-N 316.309 2.897 30 1 DFEF CC[C@H](C)C(=O)C1=C(O)C(C)=C2OC(C)(C)C[C@H]3O[C@@]23C1=O 653795619 GKJWNXYCECGISB-BVMSISANSA-N 306.358 2.607 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(N(C)C)nc1C 587903068 JKWXUPAYIHMDPB-UHFFFAOYSA-N 301.777 2.913 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cn2c(C=O)cnc2cn1 587912122 BAMNGUDUCURNEE-UHFFFAOYSA-N 311.728 2.604 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](N)CO)cc1 587906256 WVDPQYMHIVDUQU-INIZCTEOSA-N 301.773 2.741 30 1 DFEF CCC[C@@H](O)C#CCS(=O)(=O)c1ccc2ccccc2c1 26669756 IDZDAMVTSBHNMS-MRXNPFEDSA-N 302.395 2.778 30 1 DFEF CC(C)(C)CC(=O)N[C@@H]1[C@@H](O)c2cc(C#N)ccc2OC1(C)C 29395682 MONVKDUQFPNXCS-JKSUJKDBSA-N 316.401 2.684 30 1 DFEF C=C(COC(=O)C(C)C)[C@@H]1Cc2c(ccc(C(C)=O)c2O)O1 238740220 LANULSASTGQYBO-HNNXBMFYSA-N 304.342 2.654 30 1 DFEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@H]1CC[C@@H]2O 96030834 ZOIPFFUVGMVQGE-ZEHZGMLWSA-N 304.430 2.850 30 1 DFEF endogenous,in-man C#CCOc1ccc(-c2nc3cc([C@@H](N)N=O)ccc3[nH]2)cc1 587563012 BCTDRKSYMUKCHD-INIZCTEOSA-N 306.325 2.966 30 1 DFEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccncc1)[C@@H](C2)C3=O 587435204 CJMCZUGNNZHKCU-KSSFIOAISA-N 306.321 2.647 30 1 DFEF CC(C)(C#N)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772571207 JILUXJSIIQCDLE-UHFFFAOYSA-N 321.384 2.776 30 1 DFEF CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cc(Cl)cc(Cl)c1 13588448 BLMOFMHENHXTEO-ZJUUUORDSA-N 300.189 2.533 30 1 DFEF C[C@@]12C[C@@H](c3ccccc3O1)N(Cc1ccccn1)/C(=N/C#N)N2 103204726 ZYVSDJIJCDESAH-YJBOKZPZSA-N 319.368 2.564 30 1 DFEF O=C1NCCn2cc(/C(=N/O)c3ccccc3)c3cccc1c32 13584524 MJGGHKNWHJAKEU-CAPFRKAQSA-N 305.337 2.611 30 1 DFEF Cc1ccc(/C=N\n2c(S)nnc2-c2ccncc2)s1 1254714 LDKUMEMJKJMGBA-NVNXTCNLSA-N 301.400 2.881 30 1 DFEF CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccc2[nH]ccc2c1 40847697 LQDMOOMLIOLHIB-GIJQJNRQSA-N 311.345 2.822 30 1 DFEF N#CCN1CN(C2CCCCC2)c2c(cnc3[nH]ccc23)C1=O 221233777 ZKPOLKXRXJQNCH-UHFFFAOYSA-N 309.373 2.639 30 1 DFEF C=C[C@@H](O)C#CC#C[C@@H](OC(C)=O)[C@@H]1O[C@H]1CCCCCCC 85831703 GWHBQXMCXHWXBO-YRXWBPOGSA-N 318.413 2.600 30 1 DFEF in-man COc1ccc(Cl)cc1C#Cc1ccc(O)c(C(=O)O)n1 587910746 QMWWBYULMQOGIE-UHFFFAOYSA-N 303.701 2.547 30 1 DFEF C#CC(C)(C)C(=O)c1c(CO)oc2cc(Br)cnc12 587274413 VLAXVNZQFYULKK-UHFFFAOYSA-N 322.158 2.925 30 1 DFEF Cn1nnnc1/N=N\C(=N\Nc1ccccc1)c1ccccc1 102983228 NCVHOSOLDNCFRL-KXPRTZDXSA-N 306.333 2.768 30 1 DFEF C[C@]12C=CC(=O)C=C1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2356491917 UFJSAIWDELKQEO-JBYHXDSRSA-N 300.398 2.834 30 1 DFEF CC[C@@]12CCC3=Nc4ccccc4[C@]3(O)CCN(C[C@H]3O[C@H]31)C2 238760702 ZTCJOOIYHFZAQO-OQIJWPOYSA-N 312.413 2.624 30 1 DFEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@H]1CCOC1)CC2=O 587471112 ZIWBLPZQTHQESU-SGTLLEGYSA-N 315.369 2.999 30 1 DFEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]([C@H](C=O)c2ccncn2)N1 962960265 WNARGOYFNIIXKP-KPAZRMRSSA-N 320.396 2.906 30 1 DFEF N#CN/C(=N/Cc1ccncc1)NCC12CC3CC(CC(C3)C1)C2 1772649819 ASRRFGROWMMFPV-UHFFFAOYSA-N 323.444 2.814 30 1 DFEF C=C(C)CC(=O)Nc1cccnc1C(=O)Nc1nccs1 13521974 KFSGCGJHZFJFNZ-UHFFFAOYSA-N 302.359 2.695 30 1 DFEF C(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCOCC1 38410533 GGZWJEVCPDMWBY-UHFFFAOYSA-N 312.457 2.746 30 1 DFEF COc1cc2c3c(c1)O[C@@](C=O)(c1ccccc1C)[C@@H](C2)C3=O 587446457 WYZBYTFLUMXYLX-KXBFYZLASA-N 308.333 2.845 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cnnc2)nc1 587907908 ICKHWRQMNZDZKW-UHFFFAOYSA-N 310.744 2.724 30 1 DFEF CCCC[C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F 14971208 VJBHFNIJBKVCJM-RYUDHWBXSA-N 307.360 2.752 30 1 DFEF Cc1cc(C)nc(N2C(=O)CS[C@H]2c2ccc(C#N)cc2)n1 169351012 OXKGTJVOQGRJOT-HNNXBMFYSA-N 310.382 2.744 30 1 DFEF C#Cc1c(C)c(O)cc2c1C=C[C@H]1C(C)(C)[C@H](O)[C@H](O)C[C@]21C 2356601329 SOKDIMIWMIJZCJ-AJYBTWMASA-N 312.409 2.734 30 1 DFEF CNCC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]13C[C@@H](C=O)C(C(=O)O)=C3C2 2356748023 OYLRCJJFDPFLJI-RDLJHEDLSA-N 305.418 2.638 30 1 DFEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(O)cc2)s1 36185002 JIXGDWCMXQIUEK-JTQLQIEISA-N 302.355 2.517 30 1 DFEF O=C(O)c1cncc(NC(=O)[C@H](CS)Cc2ccccc2)c1 89456354 IYTTWDDEBZRBIC-ZDUSSCGKSA-N 316.382 2.507 30 1 DFEF N#Cc1ccnc(N=c2cc([C@@H]3CCOC3)n(C3CCCC3)[nH]2)c1 473160679 ZBHXJFIKXIBKBY-CQSZACIVSA-N 323.400 2.934 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(N)c1N 587909166 KZRVYPWPZREINE-UHFFFAOYSA-N 308.168 2.961 30 1 DFEF C=CCOc1ccccc1[C@]1(O)c2ccccc2C2=NCCCN21 5852749 NMJCLQMEYPVRFV-HXUWFJFHSA-N 320.392 2.911 30 1 DFEF CC=CC=C(C)C=CC=C[C@@H](O)CC(=O)NC1=C(O)CCC1=O 2356695308 BLYDNHVJSPGPMR-CQSZACIVSA-N 317.385 2.621 30 1 DFEF CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)NCC#N 82065084 KDIOBTVFIXWTEX-KRWDZBQOSA-N 323.396 2.624 30 1 DFEF O=C(CCCN1C(=O)c2ccccc2Cc2ccccc21)NO 84653978 WQKRJFBEVLVOAP-UHFFFAOYSA-N 310.353 2.523 30 1 DFEF CCC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccccc2)[C@H]1CO 95864461 IZRSZGBEBOEEGB-GGPKGHCWSA-N 320.392 2.942 30 1 DFEF C=CCn1ncc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587430836 HLJSTXWBFTZEMI-ACJLOTCBSA-N 310.353 2.875 30 1 DFEF C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)C1CCCCC1 16527476 KZPIJXIFFHHGAY-ZDKQPNFRSA-N 323.396 2.947 30 1 DFEF COC(=O)N1C[C@H]2CC[C@](O)(C#Cc3cccc(C)c3)C[C@@H]2C1 169314742 KSUZOHBQEQTOLO-ZHALLVOQSA-N 313.397 2.576 30 1 DFEF CC1=C2C[C@@H](CC1=O)[C@@H]1[C@H](O)C=C3C[C@H](O)CC[C@]3(C)[C@@H]1C2 2356401865 RIMPCUWIKXGVBB-AUDNNNANSA-N 302.414 2.770 30 1 DFEF CCCCCCCCC/C=C/CCC[C@H](O)[C@@H](O)[C@@H](N)CO 100298803 CQKNELOTFUSOTP-VEOLBCOISA-N 315.498 2.895 30 1 DFEF endogenous,in-man C=C1C(=O)[C@@]2(C(=O)NCc3ccc(OC)cc3)CC[C@@H]1C2(C)C 28397449 SRODBCBRXPDNNV-HNAYVOBHSA-N 313.397 2.873 30 1 DFEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(SC)cc1 2356846937 OSAKDIODAFVCIJ-IXDOHACOSA-N 300.471 2.842 30 1 DFEF CCC=CC=C[C@@]1(C)OC(OC)=C(C(=O)C[C@H](C)OC)C1=O 2356408635 LHMJRRLGZPCRAH-YVEFUNNKSA-N 308.374 2.719 30 1 DFEF CC=CC#CC#CC=CCC[C@H](CCOC(C)=O)OC(C)=O 2356572862 QQRFFZAYQSFFQP-GOSISDBHSA-N 302.370 2.791 30 1 DFEF O=C(O)c1ccnc(NC(=O)[C@H](CS)Cc2ccccc2)c1 38882530 VKTGABDIOFSGEW-ZDUSSCGKSA-N 316.382 2.507 30 1 DFEF C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O 71329301 JDZPCQZCAGCZPZ-AQPSJQEXSA-N 317.429 2.986 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn([C@H](C)C(=O)O)c1C 587902743 OQOYDICQUBTWKM-LLVKDONJSA-N 318.760 2.899 30 1 DFEF C/C(=N\O)c1ccc(OCc2ccc(C(=O)NO)cc2)cc1 1772600340 ZOQXTSNEUBIKOY-GZTJUZNOSA-N 300.314 2.583 30 1 DFEF Cc1coc2c1/C(=N/N=C(N)N)C[C@H](c1ccccc1Cl)C2 13474689 ALPYJJRXHJFYNZ-JGASNLTESA-N 316.792 2.949 30 1 DFEF CN(C)CC#CCCC(=O)[C@@](O)(c1ccccc1)C1CCCC1 13825117 HLMQTIODJULMPD-HXUWFJFHSA-N 313.441 2.979 30 1 DFEF COc1ccc(Cl)cc1C#Cc1nccc(F)c1C(=O)O 587915929 WJVBOSHDTDAAMK-UHFFFAOYSA-N 305.692 2.981 30 1 DFEF N#CN/C(=N/Cc1cccnc1)NCC12CC3CC(CC(C3)C1)C2 1772638125 LHCHSXKJJHJESK-UHFFFAOYSA-N 323.444 2.814 30 1 DFEF C/C(NNC(=S)NCC(C)(C)C)=C1/C=C(F)C=C(F)C1=O 100493020 FROHGBGBGPVOKB-CSKARUKUSA-N 315.389 2.565 30 3 DFEF O=C(/C=C/c1ccc2[nH]c(C(=O)c3ccccc3)cc2c1)NO 28713197 YEISVPJANGFNKA-VQHVLOKHSA-N 306.321 2.918 30 1 DFEF CC(C)C[C@H](C(=O)NO)C(=O)NCc1cccc2ccccc12 35269431 LKSDCWKLCIXACF-INIZCTEOSA-N 314.385 2.624 30 1 DFEF COc1cc(C#N)ccc1O[C@@H](c1ccccc1)[C@H]1CNCCO1 89465229 FXNBCHXTTZIOEI-MOPGFXCFSA-N 324.380 2.675 30 1 DFEF in-vitro C=C1CC[C@H]2[C@@H]([C@H]3C(C(=O)OC)=CO[C@H](OC(C)=O)[C@@H]13)C2(C)C 85775314 JIGWHMLAMKVBRA-WNZSCWOMSA-N 320.385 2.817 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CO)cc1 587905500 XFDKCHZNSBFAHK-UHFFFAOYSA-N 300.741 2.923 30 1 DFEF CCC#C[C@]1(C2CC2)NS(=O)(=O)Nc2ccc(Cl)cc21 5964742 XTBSYXPVDQUHLQ-CQSZACIVSA-N 310.806 2.619 30 1 DFEF C=CCOc1cccc([C@@]2(O)c3ccccc3C3=NCCCN32)c1 1861986 CAXMHLXZDZZJTG-HXUWFJFHSA-N 320.392 2.911 30 1 DFEF Cc1c(OCc2cccc(C#N)c2)cccc1N1CCNCC1 40943413 LVESXSHMCQYEOI-UHFFFAOYSA-N 307.397 2.855 30 1 DFEF O=C1C(Nc2ccc(F)cc2F)=C(Cl)C(=O)c2[nH]ncc21 28604218 UAKRPNSDOOHCBN-UHFFFAOYSA-N 309.659 2.629 30 1 DFEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O 2356778140 NJHXRWOUQCGQAV-LUKSSPRQSA-N 314.381 2.941 30 1 DFEF O=C(O)CCC1=C(Br)C(=O)c2ccccc2C1=O 45254417 PAXRXPDEPNCTHI-UHFFFAOYSA-N 309.115 2.579 30 1 DFEF COC(=O)c1cc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2cn1 587189366 BCCITEFQDAGOMG-SNVBAGLBSA-N 322.324 2.756 30 1 DFEF Cc1cc(CNS(=O)(=O)c2ccc(C#N)cc2)c(C)s1 1857598739 AINCSWVIODRFIZ-UHFFFAOYSA-N 306.412 2.715 30 1 DFEF CC[C@H]1[C@@H]2[C@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C 14967237 GHMFVPOVQMEIHB-NJZAAPMLSA-N 319.792 2.674 30 1 DFEF C[C@@H]1C=CC(=O)[C@]2(C)CC[C@@H]3[C@@H]4[C@](C)(CO)CC[C@@]4(CO)C[C@@]132 2356325688 QCCMWEYJBJLQPQ-CWQDTJIQSA-N 318.457 2.955 30 1 DFEF N#[N+]CC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 103562579 VLIGBVLLNSWVMI-MRXNPFEDSA-O 324.360 2.946 30 1 DFEF in-vivo Cc1cc(N)c2c(c1)C(=O)C[C@](C=O)(c1ccc(F)c(F)c1)O2 587384260 CJSXWFSKOHGJRN-KRWDZBQOSA-N 317.291 2.915 30 1 DFEF Cc1oc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1[N+](=O)[O-] 587268610 GWSGITXUAAKRLG-UHFFFAOYSA-N 303.665 2.960 30 1 DFEF CC[C@@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C 14967225 GHMFVPOVQMEIHB-OSAQELSMSA-N 319.792 2.674 30 1 DFEF C=C1C[C@]23CC[C@H]4C(CO)(CO)C[C@@H](O)C[C@]4(C)[C@H]2CC[C@H]1C3 4716557 MLSYHUFQDGSRNM-UIWVKPTASA-N 320.473 2.891 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCCCC2=O)[C@@H]1O 26292789 CRXGQPBKRWJUHI-IRXDYDNUSA-N 314.385 2.534 30 1 DFEF C=C1[C@H](O)[C@]23CC[C@H]4C(C)(C)C(=O)O[C@@H](O)[C@@]4(C)[C@H]2CC[C@@H]1C3 104373492 QINXJSIKYUBGSE-ZCUWBTNKSA-N 320.429 2.638 30 1 DFEF in-man C=C(C(=O)O)[C@H]1CC[C@H](C)C(CCC(C)=O)=C[C@H]1OC(C)=O 33830271 UFCOGIDNOQLJLV-AMKSKSKJSA-N 308.374 2.901 30 1 DFEF C=CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1O 71333479 VOSFYENCSRTVCF-NUEKZKHPSA-N 303.402 2.560 30 1 DFEF COc1ccccc1Oc1ncc(C#C[C@H](C)NC(C)=O)s1 36184990 ZZNYIVNFVNXQNH-NSHDSACASA-N 316.382 2.820 30 1 DFEF C[C@H]1CCC2=C(CCc3cc(OS(=O)(=O)O)ccc32)C1=O 211226402 FNUMGMFTOFJQDG-VIFPVBQESA-N 308.355 2.567 30 1 DFEF C=C(C)Cn1cc(/C=C/C(=O)CC(=O)C(=O)O)c2ccccc21 96285872 SGTPYYGRCFISJA-BQYQJAHWSA-N 311.337 2.844 30 1 DFEF COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1 653841628 BRRUGOHQKBWIIK-UHFFFAOYSA-N 320.732 2.720 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn([C@@H](C)C(=O)O)c1 587908836 DLBZKNBKLSZJSB-JTQLQIEISA-N 304.733 2.591 30 1 DFEF COc1cc2c3c(c1O)[C@@]1(C=CC(=O)CC1)CC[C@@H]3N(C)CC2 13380125 WJUUEQJJDGQOOB-IFXJQAMLSA-N 313.397 2.881 30 1 DFEF biogenic CC#C[C@](O)(C(=O)O[C@@H]1C[C@@H](C)N(C)C(C)(C)C1)C1CCCC1 1641818 BQMGCDFTZFMGQF-IDHHARJASA-N 321.461 2.736 30 1 DFEF Cn1ncc(N/C=C2\C=CC=CC2=O)c1C(=O)Nc1ccccc1 104030884 NNCMDGWCXZQQIU-ACCUITESSA-N 320.352 2.663 30 3 DFEF COc1ccc(Cl)cc1C#Cc1cnc(O)c([N+](=O)[O-])c1 587909011 IAFFZDPIPBEBPN-UHFFFAOYSA-N 304.689 2.757 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1CN)OCO2 587908061 SZVPYUNYOLIKTH-UHFFFAOYSA-N 315.756 2.936 30 1 DFEF C#CCCCO[C@H]1CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587443025 NUJDKAALFQRDJJ-SIXWZSSISA-N 312.365 2.774 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](O)C(=O)O 587901591 JUEQRZBUMYJFIW-MRXNPFEDSA-N 316.740 2.866 30 1 DFEF CCOc1ccc(NC2=CC(=O)c3ncsc3C2=O)cc1 5845274 UUDQXXZTARRDPA-UHFFFAOYSA-N 300.339 2.917 30 1 DFEF COc1cc(OC)c2c(c1)O/C(=C\c1cccc(O)c1O)C2=O 53293433 DVUBHHBIJIMTHF-NSIKDUERSA-N 314.293 2.731 30 1 DFEF O=C1C(Cc2ccccc2)=N/C(=C\c2ccc(F)cc2)C(=O)N1O 34074887 ZKKOKGVFQLIBLN-WJDWOHSUSA-N 324.311 2.608 30 1 DFEF COc1cc(/C=N/n2sc3ccc(C)cc3c2=O)ccc1O 40938603 GCKHNXTUNNTZHY-RQZCQDPDSA-N 314.366 2.968 30 1 DFEF OC[C@@H]1O[C@@H](C#Cc2ccccc2)C=C[C@H]1OCc1ccccc1 253979360 NDTLZWYYUXUOQG-HBMCJLEFSA-N 320.388 2.939 30 1 DFEF O=C1NCCn2c(-c3ccc(F)cc3)c(/C=N/O)c3cccc1c32 3832214 DZFLWZCKPVJFAH-UFFVCSGVSA-N 323.327 2.999 30 1 DFEF CC(=O)/C=C/c1c(O)ncnc1Oc1ccc(C(C)=O)c(F)c1 72177723 LHUAYMALPOSGKX-HWKANZROSA-N 316.288 2.918 30 1 DFEF N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(N)c1 13680813 XGVPHSZQGMEESH-SWLSCSKDSA-N 303.431 2.807 30 1 DFEF Cc1c(O)c(C=O)c(O)c(C(O)=CC(=O)c2ccccc2)c1O 2356333744 VVXYWOPOZYQNHU-UHFFFAOYSA-N 314.293 2.706 30 1 DFEF CCN1C(C)=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br 61936379 XFKGPJAIFXYWHP-ZIAGYGMSSA-N 310.191 2.660 30 3 DFEF CC/C=C/C=C/[C@]1(C)OC(OC)=C(C(=O)C[C@H](C)OC)C1=O 238781263 LHMJRRLGZPCRAH-TWUCHRDKSA-N 308.374 2.719 30 1 DFEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(O)[C@H]1C[C@H]3O 238758924 DJDKYDPOZMZQLR-QMJGYUDFSA-N 304.430 2.850 30 1 DFEF CNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(N)c1 587901296 YWRAWIJDCJLQRB-UHFFFAOYSA-N 314.772 2.690 30 1 DFEF C[S@+](CCCCc1c[nH]c2ccccc12)CC[C@@H](N)C(=O)O 29231293 FINIORMXQFKLHA-QRQCRPRQSA-O 321.466 2.541 30 1 DFEF C=C1C(=O)C[C@H]2C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@@H]3C[C@H](O)[C@H]1C2(C)C 2356488467 NFQDTLZYFJOBFP-MEWJYRERSA-N 320.429 2.634 30 1 DFEF C=C1CC[C@@H]2CCC(=O)[C@@](O)(C(=O)C/C(C)=C/[C@@H](O)C1)C2(C)C 238769329 HZQWADRFALGEMB-RWWSSNQSSA-N 320.429 2.729 30 1 DFEF C=C(C(=O)c1c(O)cc2c(c1OC)OCO2)c1ccccc1O 535385394 TWNYQDHACJKZNI-UHFFFAOYSA-N 314.293 2.731 30 1 DFEF in-vitro COc1ccc(Cl)cc1C#Cc1ccc([S@@](C)=O)cn1 587919893 ZSRMGCSQZGCAQL-HXUWFJFHSA-N 305.786 2.881 30 1 DFEF COc1ccccc1CC(=O)c1nc2cc(C#N)c(C#N)cc2[nH]1 587929379 HYXDZGXOONVARE-UHFFFAOYSA-N 316.320 2.740 30 1 DFEF COc1ccc(/C=C/C(=O)c2cc(O)c(OC)c(O)c2)c(O)c1 238744351 UXBSNCHWDWECDB-GQCTYLIASA-N 316.309 2.717 30 1 DFEF COc1c(F)ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1N 587133228 MYZGWSDSFFUCEU-UHFFFAOYSA-N 317.711 2.880 30 1 DFEF CNCCCc1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1 1772574062 ZTTVVSIEPMOZBM-UHFFFAOYSA-N 308.429 2.781 30 1 DFEF O=c1[nH]nc(-c2ccccc2)n1/N=C/c1c[nH]c2ccccc12 1654990 JZWDHVPFMLTADC-YBFXNURJSA-N 303.325 2.602 30 1 DFEF COC(=O)N1CC[C@](O)(C#Cc2cccc(C)c2)CC12CCC2 103287281 GNNBXAOFNLITQG-LJQANCHMSA-N 313.397 2.863 30 1 DFEF N#Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)COC3=O)cc1 73224147 WODJSXYGEMRZOJ-VMPITWQZSA-N 304.305 2.881 30 1 DFEF CC(C)COc1ncccc1/C(=N/O)N(C)Cc1ccco1 72184173 TUYJIQQUIRQVGA-SDXDJHTJSA-N 303.362 2.977 30 1 DFEF CC(=O)Nc1cccc(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)c1 587241930 FVNAPUABAYITTB-UHFFFAOYSA-N 315.336 2.855 30 1 DFEF COC(=O)[C@H](C#N)[C@@]1(C)NCCc2c(Cl)cc(Cl)cc21 963120587 KUPHPXUCTKVTHZ-FZMZJTMJSA-N 313.184 2.667 30 1 DFEF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@H]1CC=O 2356396043 ZMIUDPUOTLDSHP-IOASZLSFSA-N 303.402 2.935 30 1 DFEF C=CCCC(=O)Nc1cccnc1C(=O)Nc1nccs1 28344062 YPTMIYSDGFLBTA-UHFFFAOYSA-N 302.359 2.695 30 1 DFEF C=C([C@H](O)C=CC(C)(C)O)[C@@H]1C[C@H](O)[C@@]2(C)[C@H]1[C@@H]1[C@@H](C)CC[C@H]12 2356413279 VUSWSCOSLIOLCY-FTAMBRJYSA-N 320.473 2.910 30 1 DFEF C=CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O 25989441 WBECUUVQZWAWNY-HNNXBMFYSA-N 309.406 2.684 30 1 DFEF COc1cccc([C@@H]2C(=C(C)O)C(=O)C[C@](C)(O)[C@@H]2C(C)=O)c1 2356822117 FSLHXJRZZRJLOS-KURKYZTESA-N 318.369 2.540 30 1 DFEF N#Cc1cc2nc(Cc3csc4nccn34)[nH]c2cc1C#N 587040874 UDKJNWXGUHVOFW-UHFFFAOYSA-N 304.338 2.606 30 1 DFEF COc1cc2c3c(c1)O[C@@]1(C(=O)C=Cc4ccccc41)[C@@H](C2)C3=O 587447610 TZCXZFLBLKCCGX-MGPUTAFESA-N 318.328 2.934 30 1 DFEF C=C[C@H](C)n1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169320905 BDBCEQWHMBTDSX-NSHDSACASA-N 309.325 2.663 30 1 DFEF C=CCNC(=O)[C@@H]1C=C(OC)C(=O)C[C@@H](c2ccccc2)[C@@H]1C 169339327 JVYDUAQSRZLVCG-NUEKZKHPSA-N 313.397 2.828 30 1 DFEF N#Cc1c(-c2cccnc2)nc(NC2CCCCCC2)[nH]c1=O 3649622 NQYKTGXVMIYDFK-UHFFFAOYSA-N 309.373 2.838 30 1 DFEF O=C(/C=C/c1ccc2nc(CCc3ccccc3)[nH]c2c1)NO 40407435 PPAPPIJCDNZARX-DHZHZOJOSA-N 307.353 2.867 30 1 DFEF C=CCNC(=S)N/N=C(/c1ccccc1)c1cccc(C)n1 95586276 ZSGGDJOHQBJOFG-SILNSSARSA-N 310.426 2.793 30 1 DFEF CCOC(=O)c1c(C)nc(O)c(C#N)c1-c1ccc(C#N)cc1 653856966 AQOHGKSHXMUIER-UHFFFAOYSA-N 307.309 2.683 30 1 DFEF COc1ccc(Cl)cc1C#Cc1nc(C(=O)O)ccc1OC 587910888 XJQNZDZRNHXZCT-UHFFFAOYSA-N 317.728 2.850 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C#CCO)s1)O2 587410404 MICZSTNPVRAHDL-HNNXBMFYSA-N 313.378 2.689 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(C(=O)O)c(O)c1 587909286 NYOFDXJQVQLUEM-UHFFFAOYSA-N 303.701 2.547 30 1 DFEF CC(C)S(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1 34603831 XSJZNLVVOVDASQ-UHFFFAOYSA-N 303.387 2.714 30 1 DFEF OC[C@@H]1Nc2ccc(C#Cc3cccc(F)c3)cc2[C@@H]2NCC[C@H]12 95869335 SXLWFYJTAHUKIN-LSTHTHJFSA-N 322.383 2.663 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c2c(N)ccnc2nn1C 587911949 ZMQVTMLTDHEXER-UHFFFAOYSA-N 312.760 2.612 30 1 DFEF O=C(CCC#Cc1ccc(F)cc1)NC1=C(C(=O)O)CCCC1 1772633068 AQWGYJFRPFICJL-UHFFFAOYSA-N 315.344 2.986 30 1 DFEF COc1ccc(C/C(S)=N/CCCn2ccnc2)cc1OC 13679637 OHXZLILWGCLLQM-UHFFFAOYSA-N 319.430 2.861 30 1 DFEF COc1ccc(C2=C(N)N(c3ccccc3)[C@H](C)C2=O)cc1OC 3171654 RAWBCZVXEKEHTA-GFCCVEGCSA-N 324.380 2.809 30 3 DFEF N#Cc1cccc(S(=O)(=O)Nc2cccc3c(C#N)c[nH]c23)c1 27213141 WRDMHPSIVRXFTD-UHFFFAOYSA-N 322.349 2.712 30 1 DFEF CN(C)c1ccc(C=NN2C(=O)CSC2=S)c(Cl)c1 263591230 NTTLDTUPSVFOTB-UHFFFAOYSA-N 313.835 2.600 30 3 DFEF C=CCn1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)n1 587432505 PSEUVWCNFKYKQS-FZKQIMNGSA-N 310.353 2.875 30 1 DFEF CCOC(=O)c1ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c2c1 587249999 QVXRASHGIIVTPH-UHFFFAOYSA-N 306.325 2.860 30 1 DFEF Cc1ccc2c(c1)cc(/C=C/C(=O)c1ccccn1)c1nnnn12 1857558892 AJAAPINXMZPWPZ-SOFGYWHQSA-N 315.336 2.877 30 1 DFEF CC1(C)[C@@H]2CC[C@@H](CNCc3ccc(C(=O)NO)cc3)[C@H]1C2 1857611008 JDQKGQWEIJPQSI-ARFHVFGLSA-N 302.418 2.968 30 1 DFEF CCC[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O 26021884 UAHIFNHZNXTJOL-YUTCNCBUSA-N 309.431 2.706 30 1 DFEF CN(C)CC#CCOC(=O)Nc1cccc(Br)c1 29344179 JHBPKKULPYGCJX-UHFFFAOYSA-N 311.179 2.563 30 1 DFEF CCC(=O)Nc1cc(N)c2c3c(cc(C(=O)C=COC)nc13)C=N2 2356511754 OGZSTTCVCWTRRH-UHFFFAOYSA-N 324.340 2.572 30 1 DFEF CCCCCCCCNC(=O)[C@@H](O)c1ccc(O)c(OC)c1 38157243 MAOZQWVYIOZQPY-INIZCTEOSA-N 309.406 2.911 30 1 DFEF COc1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3ccccc31)N2 72114601 UVRPOQWNYPHKRF-NVVUQHMZSA-N 307.309 2.662 30 1 DFEF CC(C)N(C(=O)[C@@H](CC1CCCCC1)C(=O)NCC#N)C(C)C 33978385 ACKDTEGTSDREMR-INIZCTEOSA-N 321.465 2.858 30 1 DFEF CCCCOc1ccc(CC/C(C)=N/NC(=S)NN)cc1 299866158 OOGHWMGUDGSQKV-LDADJPATSA-N 308.451 2.512 30 1 DFEF CCOC(=O)c1cnn(-c2ccc(OCC(C)C)c(C#N)c2)c1 23500 PLTLLNUEQUQDQO-UHFFFAOYSA-N 313.357 2.955 30 1 DFEF N#Cc1ccc(S(=O)(=O)Nc2cccc3c(C#N)c[nH]c23)cc1 27210041 BRHGXWLSYBXUHW-UHFFFAOYSA-N 322.349 2.712 30 1 DFEF C=C(CC(C)C)OCC[C@H](O)/C=C/C=C/C#CC#C/C=C/CO 70455186 YQTRVQAQAWOBCQ-NVRABZTHSA-N 314.425 2.982 30 1 DFEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1ccc(C(N)=O)cc1F 587916638 PUJVVDHQKUNVBQ-UHFFFAOYSA-N 303.720 2.986 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(N)c(C#N)c1)O2 587388618 FGXKRNQUJPNLLC-GOSISDBHSA-N 307.353 2.912 30 1 DFEF CC#CC(=O)N1CCC[C@@H](C(=O)c2ccc(SC)cc2)C1 12725775 OOPPPDYOGGDBDU-CQSZACIVSA-N 301.411 2.853 30 3 DFEF C=C[C@@H](C)C(=O)Nc1scnc1C(=O)Nc1nccs1 28122844 NTZQHHLLIHUMMD-SSDOTTSWSA-N 308.388 2.613 30 1 DFEF COCCN(/C(=N\O)c1cccnc1OCC(C)C)C(C)C 72183435 BRGMTJXHKAUOHC-SDXDJHTJSA-N 309.410 2.609 30 1 DFEF N#C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C1CC1 169714934 ICIPZHFRARCJFV-NSHDSACASA-N 312.247 2.643 30 1 DFEF CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@H]1O 3937474 LENKTUVVULSELH-FDPIWHGQSA-N 300.398 2.512 30 1 DFEF C=CCn1cnc2c3cccnc3n(-c3ccccc3)c(=O)c21 26728449 DSQMITINGVHNKW-UHFFFAOYSA-N 302.337 2.921 30 1 DFEF C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(CO)[C@H]4CC[C@]3(C2)[C@@H]1O 103144641 RLSCJZUCEIYMHA-JNDQKQBZSA-N 320.473 2.889 30 1 DFEF CCCCCC[C@@H]1CN[C@@H]2C=CC(=CC=CC(=O)O)[C@@]23O[C@H]13 2356457230 IVHGKKQKWPIHDE-MOIQIXESSA-N 303.402 2.819 30 1 DFEF CC(=C[C@H](C)C(=O)c1ccc(N(C)C)cc1)CCC(=O)NO 2356537203 ZTPXHRXMKLAVGG-ZDUSSCGKSA-N 304.390 2.803 30 1 DFEF O=C(CC=Nc1ccc(C(=O)O)cc1)C1=C(O)CCCC1=O 2356831190 JMYCIIVNDKXGBV-UHFFFAOYSA-N 301.298 2.611 30 1 DFEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 85589097 ZOIPFFUVGMVQGE-QSXUGUIESA-N 304.430 2.850 30 1 DFEF endogenous,in-man N#Cc1cc(Br)c2nc(/C=C/C=C/C(=O)O)[nH]c2c1 587964671 AWLOSQBSJXDEHK-ZPUQHVIOSA-N 318.130 2.851 30 1 DFEF COC(=O)c1cc(O)ncc1C#Cc1cc(Cl)ccc1OC 587909539 UIQLDNDFEQTABE-UHFFFAOYSA-N 317.728 2.636 30 1 DFEF C=C1[C@H](O)[C@@]23CC[C@H]4C(C)(C)C(=O)O[C@@H](O)[C@@]4(C)[C@H]2CC[C@@H]1C3 13336068 QINXJSIKYUBGSE-LNRJXUGYSA-N 320.429 2.638 30 1 DFEF in-man N#CCCO[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1 261179311 VRANOVGWKWFGCX-HAQNSBGRSA-N 310.361 2.722 30 1 DFEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43CO)[C@H]1CC[C@@H]2O 1857579108 VCNZMBLUQMGTAY-FMHMXLADSA-N 304.430 2.852 30 1 DFEF Cc1ccc(C(=O)/N=C(\N)NCCCOc2ccccc2)cc1 26935414 DNIXDOZXANWHOL-UHFFFAOYSA-N 311.385 2.509 30 1 DFEF O=S(=O)(/N=C(\O)c1cccnc1Cl)c1ccc(F)cc1 73196982 LOAWUZNIQCYMAZ-UHFFFAOYSA-N 314.725 2.568 30 1 DFEF CCCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O 43990235 ROSWHBDLUMOYGD-CYBMUJFWSA-N 315.410 2.951 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccnc1-n1cc(N)cn1 587903182 MEEDNTAFFTWKNF-UHFFFAOYSA-N 324.771 2.911 30 1 DFEF CCCCCCCC(=O)n1cc(Br)c(O)nc1=O 1857608679 NNZPAKPDIHSJTB-UHFFFAOYSA-N 317.183 2.712 30 1 DFEF C=CCC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C 66259110 MFEGGABHYWBRGO-HNNXBMFYSA-N 314.337 2.994 30 1 DFEF O=C(C=C(O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 2356621392 AFLGTFMAMFQGGU-UHFFFAOYSA-N 312.277 2.926 30 1 DFEF C=CCn1c(C)csc1=N/N=C/c1ccc([N+](=O)[O-])s1 299818090 OOTCVJVLPIHPHP-LAGKAIQLSA-N 308.388 2.949 30 1 DFEF O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@]2(CC=CC2=O)O1 1857603399 BETLGQZUJLQRQC-GOSISDBHSA-N 320.300 2.688 30 1 DFEF COC(=O)N1CC[C@@](O)(C#Cc2cccc(C)c2)[C@H]2CCC[C@H]21 103273423 CZYSQPHLQGQERK-SCTDSRPQSA-N 313.397 2.718 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn(C[C@@H](C)C(=O)O)c1 587909638 XNOGLILIVZCXQD-LLVKDONJSA-N 318.760 2.666 30 1 DFEF CC(=O)O[C@@H]1C[C@H]2[C@H](C)C(=O)O[C@H]2C=C(C)CC[C@]2(C)O[C@]12C 2356406660 CICCQDMWSPEONI-JEZHPBPSSA-N 322.401 2.774 30 1 DFEF O=C1c2ccccc2N[C@@H](c2ccc(Br)o2)N1O 36388033 PXKYEOHBDUQDBF-LLVKDONJSA-N 309.119 2.998 30 3 DFEF COc1ccc2c(c1)n(O)c(C#N)c(-c1ccc(C)cc1)[n+]2=O 139349138 RGCJZAIJIUFEJN-UHFFFAOYSA-N 308.317 2.649 30 1 DFEF C#Cc1cccc(Nc2ncnc3ccc(NC(N)=O)cc23)c1 653869533 JPUXGMPWGVEAMX-UHFFFAOYSA-N 303.325 2.845 30 1 DFEF N#Cc1cccc2nc([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)[nH]c12 587269425 BYKAYZHLVNLCJO-ZDUSSCGKSA-N 307.313 2.585 30 1 DFEF CCNc1ncc(C#Cc2cc(Cl)ccc2OC)c(C)c1N 587909327 OWVVPNAFCUELJJ-UHFFFAOYSA-N 315.804 3.466 30 1 DFEF CCO/C=C(\C(C)=O)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443425 VHGCGTLQGZIGFY-GKRGNRQJSA-N 316.353 2.711 30 1 DFEF N#Cc1ccc([C@H]2SCC(=O)N2c2ccc(C#N)cn2)cc1 169351018 FSCNWMNLUVMCCS-MRXNPFEDSA-N 306.350 2.604 30 1 DFEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356327580 DMOOBRRWJCJCQH-OKZBNKHCSA-N 317.477 2.919 30 1 DFEF C=C[C@]12CN(C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1 100734550 VTLYEMHGPMGUOT-BBMFJKPLSA-N 306.409 2.936 30 1 DFEF CC#CCOc1ccc(S(=O)(=O)[C@H]2CC[C@H](S)C2)cc1 28979399 MGTOBLJTRIDRIH-ZFWWWQNUSA-N 310.440 2.713 30 1 DFEF N#Cc1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 26660515 CFJISKSBBAWCGX-UHFFFAOYSA-N 315.380 2.828 30 1 DFEF COC1=C(O)C=C[C@@H](C(=O)/C=C\c2ccc(O)cc2OC)C1 238766740 GUWIKEIWZYNLRN-DJFZKKHWSA-N 302.326 2.975 30 1 DFEF COc1ccc2[nH]c(CO)c(/C=C/C(=O)c3ccncc3)c2c1 299861423 LILJCLXVAFSNJE-HWKANZROSA-N 308.337 2.960 30 1 DFEF O=C1O/C(=C/c2ccc(O)cc2)C(=O)C(c2ccc(O)cc2)=C1O 15263892 PZEIKFYZAURRNF-NTEUORMPSA-N 324.288 2.534 30 1 DFEF endogenous,in-man C=CC(C)(C)c1[nH]c2ccccc2c1C=C1[C@@H](O)NC(=C)[C@@H]1O 2356338441 XLBAKYACNPGCSW-FUHWJXTLSA-N 310.397 2.811 30 1 DFEF CC1=C2C[C@H]([C@]3(C)COC(C)(C)O3)CC[C@@]2(C)[C@H](O)CC1=O 2356402880 UDVZEUVTUNRMGI-QVDUIBETSA-N 308.418 2.985 30 1 DFEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(CO)C[C@@H](O)C[C@]43C)(C2)[C@@H]1O 2356536845 SLPJNFMUVKAIQK-IPTMMNAESA-N 320.473 2.889 30 1 DFEF O/N=C(/c1cccnc1OCc1ccccc1F)N1CCC=N1 72181082 USTZBPGNUWAIID-HKWRFOASSA-N 314.320 2.627 30 1 DFEF NC(=S)N/N=C1/CC[C@@H](c2ccc(Br)cc2)C1 40567031 VGFMWYRWJOVGTP-BJPKCCCNSA-N 312.236 2.906 30 1 DFEF CCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 85589922 MPSPNFAQQQMFLK-CQSZACIVSA-O 302.435 2.830 30 1 DFEF endogenous,in-man C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@H]2O 255284733 YMCWOAZGWMZGQT-ZGGSVLOXSA-N 304.430 2.850 30 1 DFEF C=CC[C@H]1C=C[C@H](OC(=O)OCC)[C@@H](COC(=O)OCC)O1 7992120 ZUBOXJYNMWKZQR-RWMBFGLXSA-N 314.334 2.601 30 1 DFEF COCCC/N=C/c1c(C)nn(-c2ccc(Cl)cc2)c1O 103530149 BKQJOBBZUSQIQA-LICLKQGHSA-N 307.781 2.995 30 1 DFEF C[C@H](C#Cc1ccc(Oc2ccc(F)cc2)o1)CN(O)C(N)=O 29567714 DLTQPPWEZZJXHC-LLVKDONJSA-N 318.304 2.969 30 1 DFEF Cc1nc(NN=Cc2ccccc2O)cc(N2CCCCC2)n1 253679388 VGFRCNIFUDUFTH-UHFFFAOYSA-N 311.389 2.927 30 1 DFEF N#Cc1cc(-c2nc3cc(Br)cnc3[nH]2)ccc1N 587249517 NAMFGEGTZJXCOG-UHFFFAOYSA-N 314.146 2.841 30 1 DFEF CC#Cc1ccc(-c2ccc(C(=O)[C@@H](O)C(C)=O)s2)s1 2356405770 DQLVQIBLPYCXMO-AWEZNQCLSA-N 304.392 2.981 30 1 DFEF COC(=O)c1c2c(c3ccccc3c1O)OC(C)(C)[C@H]1O[C@@H]21 59586495 LPJABIWTUZMHHA-GJZGRUSLSA-N 300.310 2.943 30 1 DFEF biogenic,in-vitro CC(C)C[C@@H](Nc1cccc(Br)c1)C(=O)NCC#N 28375372 JKPUQGOMILKMTN-CYBMUJFWSA-N 324.222 2.915 30 1 DFEF COc1cc2c3c(c1)O[C@@](c1ccco1)([C@H](F)C#N)[C@@H](C2)C3=O 587421888 MIBPFLTXWRIYDH-XTQGRXLLSA-N 313.284 2.793 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)NO)c1 587904809 YAVXWVVDLZTJBG-UHFFFAOYSA-N 301.729 2.867 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(N)cnc1N(C)C 587902964 GNJVDHDHZCAOIJ-UHFFFAOYSA-N 301.777 2.792 30 1 DFEF C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc(CC#N)cc1)C(C)(C)C 13806417 ASJUFAUUXMPOPJ-BSXICZHYSA-N 311.385 2.607 30 1 DFEF N#Cc1cc2ccc(OCc3cccc(C(=O)O)c3)cc2oc1=O 169340838 QAVRDLIFYSXUEQ-UHFFFAOYSA-N 321.288 2.942 30 1 DFEF CNC(=O)/C(=N/OC)c1ccccc1Sc1ccccc1 103199177 UMKDPULTOVGORI-OBGWFSINSA-N 300.383 2.934 30 1 DFEF N#C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1 26390392 WHVZVOOTKJMIQH-INIZCTEOSA-N 303.321 2.732 30 1 DFEF N#CCCn1c(Cn2nnc3ccccc32)nc2ccccc21 26268276 RYYUEXQJUXZWBJ-UHFFFAOYSA-N 302.341 2.743 30 1 DFEF CC#CC#CC=C1C=C[C@]2(CC[C@@H](OC(=O)CC(C)C)CO2)O1 2356765095 OREUTJZDPOZILC-IEBWSBKVSA-N 314.381 2.948 30 1 DFEF CCCCCCCCC/C=C/CCC[C@@H](O)[C@H](O)[C@H](N)CO 62238111 CQKNELOTFUSOTP-YLDLBQQMSA-N 315.498 2.895 30 1 DFEF in-man C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C=O)[C@H]1CC[C@@H]2O 253675637 IRNLFVXNWANNEL-NUUIFJIESA-N 304.430 2.850 30 1 DFEF O=C(CCC#Cc1cccc(O)c1)NC1=C(C(=O)O)CCCC1 1772650882 JRSOXQYMKPJHLL-UHFFFAOYSA-N 313.353 2.553 30 1 DFEF N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1 3816522 CWRTWFWDDAJOMG-UHFFFAOYSA-N 313.324 2.802 30 1 DFEF C=CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1O 71333472 VOSFYENCSRTVCF-VNQPRFMTSA-N 303.402 2.560 30 1 DFEF N#Cc1c(-c2ccco2)[n+](=O)c2ccc(C(F)(F)F)cc2n1O 198025829 JFPGONMCEUOHSH-UHFFFAOYSA-N 322.222 2.944 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ncc(C(=O)O)cc1F 587916576 NNTXAVCPDOVPQH-UHFFFAOYSA-N 305.692 2.981 30 1 DFEF C=C(C)CO[C@@H]1CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587441225 FLHKIGXMFLEUDD-SIIHOXLZSA-N 300.354 2.937 30 1 DFEF C[C@@H](c1nc2cc(C#N)cc(Cl)c2[nH]1)n1cc([N+](=O)[O-])cn1 587275522 DPHSYWSCWBOKKK-ZETCQYMHSA-N 316.708 2.802 30 1 DFEF Cc1nn(C)cc1[C@@]1(CC#N)NCCc2c1sc(C)c2C 963012711 QNTMHBQOQFEDHY-MRXNPFEDSA-N 300.431 2.710 30 1 DFEF CC[C@H](C#CC#CC=CC=CCCCOC(C)=O)OC(C)=O 2356777648 ASMIGZJIULEHMR-GOSISDBHSA-N 302.370 2.791 30 1 DFEF COc1ccc(Oc2ncc(C#C[C@@H](C)NC(C)=O)s2)cc1 36185005 DWXGJUAKEPHPJC-LLVKDONJSA-N 316.382 2.820 30 1 DFEF CN(C(=O)C(F)(F)F)[C@H](C#CCN1CCCC1)c1ccccc1 13448142 CTPZAQGPYTYXAV-OAHLLOKOSA-N 324.346 2.848 30 1 DFEF CCNc1nc2cc(Cl)c(C#CCCO)cc2nc1NCC 115765187 BLVWWNQDTVYFOF-UHFFFAOYSA-N 318.808 2.881 30 1 DFEF COc1ccc(C(=O)/C=C\c2cc(O)c(OC)cc2O)cc1O 214646505 LHLLBACWHOWRGG-HYXAFXHYSA-N 316.309 2.717 30 1 DFEF N#CCNC(=O)c1cnc(N)c2cc(-c3cccc(F)c3)ccc12 144775626 RXZNEJAMJMSWQU-UHFFFAOYSA-N 320.327 2.876 30 1 DFEF C=C(C)CO[C@H]1CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587441222 FLHKIGXMFLEUDD-QIIPPGSGSA-N 300.354 2.937 30 1 DFEF N#Cc1cc2nc(C=NOCc3ccccc3)[nH]c2cc1C#N 587190428 NWXBQVWIORRJLZ-UHFFFAOYSA-N 301.309 2.857 30 1 DFEF O=C(OCCS)c1csc([C@H]2COc3ccccc3O2)n1 13586934 HVDPIWKPMVSYSA-GFCCVEGCSA-N 323.395 2.742 30 1 DFEF C[C@]12CC[C@H]3[C@@H](C[C@@H]4C5=CC(=O)CC[C@@]53C[C@H]4O)[C@@H]1CC[C@@H]2O 28896844 UUZZJVHPOGIHNG-UMRZJARWSA-N 316.441 2.850 30 1 DFEF Cc1ccc2sn(/N=C/c3ccc4c(c3)OCO4)c(=O)c2c1 40940131 OTKQOBXEZXZLSQ-CAOOACKPSA-N 312.350 2.982 30 1 DFEF COc1cccc2c(NN/C=C3/C=CC(=O)C(O)=C3)cc(C)nc12 13119223 NSRJSSXPYFAUCS-BENRWUELSA-N 323.352 2.933 30 3 DFEF COc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2\C1=N/O 101998504 OJOOXZOCADBPJY-NVVUQHMZSA-N 307.309 2.662 30 1 DFEF COc1ccc(C=C2Oc3cc(O)cc(O)c3C2=O)cc1OC 2356499381 BZIWUSANDYRNLN-UHFFFAOYSA-N 314.293 2.731 30 1 DFEF C=C1C(=O)O[C@H]2/C=C(C)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(C)C)[C@@H]12 299837782 KSYBRXKVWPSVEL-BGRMFTBSSA-N 304.386 2.942 30 1 DFEF Cc1cc(NC(=O)[C@H](C#N)C(=O)C2CC2)ccc1Br 13760304 ZBTPMAOXETUWRQ-LLVKDONJSA-N 321.174 2.815 30 1 DFEF N#CCOC(=O)[C@H](Cc1ccccc1)NC/C=C/c1ccccc1 169324626 DMAMACMKWQJSLO-UBIUBJKMSA-N 320.392 2.967 30 1 DFEF CC(C)[C@H](CO)NCc1cccc(C#Cc2ccccc2F)n1 204420794 ZVVXAIUIPHGOPX-IBGZPJMESA-N 312.388 2.727 30 1 DFEF C[C@@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43CO)[C@@H]1CCC2=O 1857565065 ARFAFOAPBXHFTC-CJBAZIHXSA-N 300.398 2.836 30 1 DFEF COC(=O)[C@H]1C(O)=C(/C=N/Cc2ccccc2)C(=O)CC1(C)C 101741549 NEJFTUSEBTZKAE-SKCQWOFPSA-N 315.369 2.858 30 1 DFEF Cc1cccc(/C(O)=C2\C(=O)CN(Cc3ccccc3)C2=O)c1 103294539 SQPYHKZONYGQHS-ZCXUNETKSA-N 307.349 2.876 30 1 DFEF O=C1C=CC=C/C1=C\NCCCCCCN/C=C1\C=CC=CC1=O 103991236 ACXTYRZVTXWWNS-YTEMWHBBSA-N 324.424 2.884 30 3 DFEF CSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 28821771 FXBNTYMLKMDSFJ-UHFFFAOYSA-N 313.338 2.626 30 1 DFEF CC(C)=CCCC(C)=C[C@@H]1OC(=O)C[C@@]12C[C@H](O)C=CC2=O 2356504977 LZYGZWJAFQLDDH-UWWQBHOKSA-N 304.386 2.871 30 1 DFEF CC[C@@H](O)Cc1nc(N)c(C#N)c(-c2ccccc2OC)c1C 40411528 AYSXOZPKVYBSDW-GFCCVEGCSA-N 311.385 2.833 30 1 DFEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4C(C)(C)[C@@H](O)[C@@H](O)C[C@]43C)(C2)[C@H]1O 257535317 RSUQJXHMFVYBBS-ZNIJALAVSA-N 320.473 2.888 30 1 DFEF endogenous,in-man Cc1nnc2n1-c1c(F)cc(-c3cncc(C#N)c3)cc1CC2 299860255 IXVQEKTZKPAJEK-UHFFFAOYSA-N 305.316 2.747 30 1 DFEF CC(=O)O[C@H]1/C=C(\C(=O)O)CC/C=C(/C)C(=O)/C=C/C1(C)C 14499249 CAWJVIXEBADTAC-QQHUHWKASA-N 306.358 2.821 30 1 DFEF O=C(O)/C(O)=C/C(=O)c1cc2cc(Br)ccc2o1 102010239 FDMDIQAVNPLBRR-UITAMQMPSA-N 311.087 2.905 30 1 DFEF C[C@H]1c2ccccc2C[C@H]1C(=O)NCCCCCCC(=O)NO 13490047 YQUQVMVGXIACFA-XJKSGUPXSA-N 318.417 2.535 30 1 DFEF CS(=O)(=O)Nc1ccccc1C(=O)/C=C/c1ccccc1 13827294 HKNBVAFDAOEONU-VAWYXSNFSA-N 301.367 2.954 30 1 DFEF C#CCOc1ccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1 154801074 UMVHUXDEHDZFHW-UHFFFAOYSA-N 319.320 2.573 30 1 DFEF COc1cccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c1OC 72106748 XZAYICRXYYFYDI-NSIKDUERSA-N 314.293 2.731 30 1 DFEF CC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 45286016 BTUNKZYSOWTPER-UHFFFAOYSA-N 302.326 2.857 30 1 DFEF N#Cc1nc2nc(CCc3cc4ccccc4o3)[nH]c2nc1C#N 586909586 YTKTVUXDIUZEIZ-UHFFFAOYSA-N 314.308 2.628 30 1 DFEF CN(C)C(=O)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587190862 TZYPCGWNKGHBPL-UHFFFAOYSA-N 322.368 2.815 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(CO)c(O)c(OC)c1 587903376 DKVCXXYWOHVAGP-UHFFFAOYSA-N 318.756 2.955 30 1 DFEF N#Cc1ccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1 71317297 XCVORFCACCGIKX-UHFFFAOYSA-N 316.320 2.561 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(-c2nc[nH]n2)s1 587921180 WNPSCXUDPAHILL-UHFFFAOYSA-N 316.773 2.990 30 1 DFEF Cc1cc2[nH]c(=O)c3ccccc3c2cc1NC(=O)C[N+](C)(C)C 29414047 NSQGMWZOLATALY-UHFFFAOYSA-O 324.404 2.634 30 1 DFEF CCCC(=O)[C@@H]1C(=NOCC)CC(C)(C)C(C(=O)OC)=C1O 2356842227 MMAWVRUYWFKOQD-LBPRGKRZSA-N 311.378 2.779 30 1 DFEF C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)OCC 238764349 XFVRIARRAAMZSG-XGWLTEMNSA-N 308.374 2.855 30 1 DFEF O=C(NCc1ccc2cc(C(=O)NO)sc2c1)c1ccco1 96928981 HJZJVAORLCWVPY-UHFFFAOYSA-N 316.338 2.543 30 1 DFEF Cc1ccc(/C=C/c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1F 587146493 NRPPXIGEWFEGGW-SNAWJCMRSA-N 304.288 2.714 30 1 DFEF CC(=O)/C(=C\c1ccc(N(C)C)cc1)n1c([N+](=O)[O-])cnc1C 1857753208 PUWVKMZFXWQDAI-OQLLNIDSSA-N 314.345 2.753 30 1 DFEF CCCCCC=CC1=CC(=O)[C@@H]2O[C@@]2(CC=C(C)C(=O)O)[C@@H]1O 2356718778 GOKUWFBEIWEHHF-RYRKJORJSA-N 320.385 2.552 30 1 DFEF Cn1cc(C#N)c2ccc(NS(=O)(=O)c3ccccc3)cc21 36338554 PLJQQLZBHWTBIW-UHFFFAOYSA-N 311.366 2.851 30 1 DFEF O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc(O)cc1 29059947 OLCHTIJXNVKOCF-YFHOEESVSA-N 303.368 2.740 30 1 DFEF C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)[C@@H](C)NC1=O 2356553078 MYRPIYZIAHOECW-LLVKDONJSA-N 323.396 2.607 30 1 DFEF C=C1C(=O)[C@@]23CC[C@H]4[C@@]5(C)CCC[C@@]4(OC5=O)[C@H]2CC[C@@]1(O)C3 2356706237 YPMWOUGODTXJSE-GILFULNUSA-N 316.397 2.539 30 1 DFEF CN1C=C2C(=O)c3nccc4c3c(nc3c(O)cccc34)C2=CC1 2356840735 MTZLNLORFYBICO-UHFFFAOYSA-N 315.332 2.898 30 1 DFEF C=C(C)C[C@H](/N=C(\O)[C@H](CO)/N=C(\O)CCC)C(=O)C(C)C 82123064 SLBYQYCNZWCUMR-STQMWFEESA-N 312.410 2.620 30 1 DFEF C=CCN1[C@@H](CC(C)C)COc2cccc(F)c2S1(=O)=O 96020544 KFAOZCVROLHPAF-LBPRGKRZSA-N 313.394 2.810 30 3 DFEF CCC(CC)NC(=O)c1nc(-c2ccccc2C#N)cnc1N 473105001 RAKNWJXFFXGSKP-UHFFFAOYSA-N 309.373 2.516 30 1 DFEF C=C(CN(C)C)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587191378 UDCLKKZUEOSLAW-UHFFFAOYSA-N 324.178 2.598 30 1 DFEF N#Cc1cc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2cc1C#N 586887555 UXTZLDVBYZVVFE-WOPDTQHZSA-N 302.337 2.945 30 1 DFEF CCCc1c(O)ccc2c1O[C@@](CC#N)([C@@H]1CCOC1)CC2=O 587471111 ZIWBLPZQTHQESU-KZULUSFZSA-N 315.369 2.999 30 1 DFEF C[C@H](c1nc2cc(Cl)nc(C#N)c2[nH]1)n1cc(Cl)cn1 587081029 ZNAIFNHTUZELKK-ZCFIWIBFSA-N 307.144 2.942 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3ccc(C#N)cn13)O2 587393546 ISFJOGIFROBZKL-MRXNPFEDSA-N 318.336 2.803 30 1 DFEF CCNCC#CCCC(=O)C(O)(c1ccccc1)c1ccccc1 13825139 ZPDGDDHNQRUHEF-UHFFFAOYSA-N 321.420 2.885 30 1 DFEF CC(C)C[C@](O)(C(=O)CCC#CCN(C)C)c1ccccc1 13825173 RPANYBHEWYYJOE-LJQANCHMSA-N 301.430 2.835 30 1 DFEF C=C(C)[C@H]1Cc2c(OC)c3cc(OC)cc(OC)c3[n+](C)c2O1 900265 GZDGTOJAUNXBGU-CQSZACIVSA-N 316.377 2.570 30 1 DFEF biogenic,in-vitro COc1ccc(/C=C/C(=N/NC(N)=S)c2ccccc2)cc1 72118652 OFJWPGHGYOEOEJ-GMPOYPNHSA-N 311.410 2.946 30 1 DFEF O=C(/C=C/c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1)NO 1857747197 VXQPRRASCRGURZ-KNJKRIMISA-N 308.381 2.851 30 1 DFEF CC1=CC(=O)C[C@](C)(C(F)(F)F)[C@]1(O)/C=C/C(C)=C\C(=O)O 26672035 YTKWREVWVRILSP-FCTZVKCYSA-N 318.291 2.792 30 1 DFEF N#CCNC(=O)[C@@H](CC1CCCCC1)C(=O)Nc1ccccc1 34041380 LJQHKVXBNRSBLK-MRXNPFEDSA-N 313.401 2.851 30 1 DFEF CC1=CC(=O)[C@H]([C@@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)CC1 963031982 PCQGETFBQRJDFX-LRDNONRASA-N 324.424 2.881 30 1 DFEF O=C(NCc1ccc(O)c(O)c1)[C@@H](CS)Cc1ccccc1 11686234 GWCXHVZCYNRBKJ-CQSZACIVSA-N 317.410 2.503 30 1 DFEF CCCN(CCC)C(=O)/C=C/C(=O)c1ccc2c(c1)OCO2 1857620658 ZDPKZDDZRGYRHD-SOFGYWHQSA-N 303.358 2.803 30 1 DFEF C=CCn1c(O)c2c(=C)c3c(OC)cc(OC)cc3n2c1=S 169717605 APHRDYZUJZYZMN-UHFFFAOYSA-N 316.382 2.661 30 1 DFEF C=C(C)c1ccc(C(C)(C)NC(=O)N2CCN(C)CC2)cc1 4340143 XPQFWWZZFUCNDL-UHFFFAOYSA-N 301.434 2.912 30 3 DFEF CC1=CC(N/N=C(\C)c2ccccc2)=N/C(=C2\C=CC=CC2=O)N1 103813391 KFXLNTZPARLRKG-GHUDFPNYSA-N 318.380 2.812 30 3 DFEF COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)cc1O 59772818 ILLNHMJYZGWGBU-DUXPYHPUSA-N 314.293 2.731 30 1 DFEF O=C(NO)c1cnc(NC2c3ccccc3-c3ccccc32)nc1 115979823 QTFSRHBXPUCDKN-UHFFFAOYSA-N 318.336 2.778 30 1 DFEF N#CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1 114344896 ITZVXMVPGXCHHN-OAHLLOKOSA-N 317.352 2.796 30 1 DFEF N#Cc1ccc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2c1 586924499 QZDBCFFMSGTAQY-CMDGGOBGSA-N 309.350 2.879 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccccc2)[C@H]1O 13742816 PVYVTVQCCNZQPD-IAGOWNOFSA-N 322.364 2.561 30 1 DFEF COc1ccc([C@@]2(C#N)C[C@@H]3C[C@H](C(=O)O)C[C@@H]3C2)cc1OC 100776572 BHEOYIGPFQUZIV-TZTHQDNISA-N 315.369 2.986 30 1 DFEF C/C(=N/NS(=O)(=O)c1ccccc1)c1c[nH]c2ccccc12 73418546 OETUTWKVACGJFJ-PDGQHHTCSA-N 313.382 2.870 30 1 DFEF C[C@]1(C=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353756 MAEFWSQZBRAQCS-DOTOQJQBSA-N 300.285 2.848 30 1 DFEF N#Cc1c(N)cccc1S(=O)(=O)C1=CC=C[C@H]2C=CC=C[C@@H]12 14943501 IMLOSBHSKBZYSH-CHWSQXEVSA-N 310.378 2.726 30 1 DFEF Cc1ccc(CCNC2=CC3=NCCc4c[nH]c(c43)C2=O)cc1 29124575 LGVRPGQAPUPCMC-UHFFFAOYSA-N 305.381 2.581 30 1 DFEF CCCOc1cc(O)c2c(c1)C1=CC(=O)C(O)=C[C@]1(C)OC2=O 45339973 WHVVKDJWHLBNJG-KRWDZBQOSA-N 316.309 2.518 30 1 DFEF COc1cc2c3c(c1)O[C@]1(C(=O)C=Cc4ccccc41)[C@@H](C2)C3=O 587447611 TZCXZFLBLKCCGX-YWZLYKJASA-N 318.328 2.934 30 1 DFEF C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)C1CC1 1857763186 JTMXJXMIEZRJGF-DLTLIZDRSA-N 301.371 2.544 30 1 DFEF N#C[C@H](C(=O)O)[C@H]1C(=O)N(Cc2ccccc2)c2ccc(F)cc21 100947820 IYBAAOLGIVUSAR-HOCLYGCPSA-N 324.311 2.680 30 1 DFEF COCCn1cc(C#N)c2cc(-c3cc(C(=O)O)ccn3)ccc21 116766799 PYMCWBWAULRJHF-UHFFFAOYSA-N 321.336 2.920 30 1 DFEF C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@@H]1O[C@H]13 2356488802 ANMVLYBUKZRDGA-HTZWHVEWSA-N 306.446 2.740 30 1 DFEF O=C(/N=C1\N=C(O)CCN1)Nc1cccc(C(F)(F)F)c1 84635224 HHWCFIJUESFSTC-UHFFFAOYSA-N 300.240 2.543 30 1 DFEF Cc1ccc2c3c1C(=O)CC[C@](C)(O)[C@H]3C(=O)C(C(C)(C)O)=C2 238771298 HEGKIUDHOSDXSK-APWZRJJASA-N 314.381 2.543 30 1 DFEF CC1=C2[C@H](O)[C@H]([C@H](C)C(=O)NCC(C)C)CC[C@]2(C)C=CC1=O 299815947 LSLXPIOSZILQSX-PYNVLSHCSA-N 319.445 2.627 30 1 DFEF CNC(=O)c1cncc(C#Cc2cc(Cl)ccc2OC)c1 587907814 GUNBFOVDNHVLMG-UHFFFAOYSA-N 300.745 2.503 30 1 DFEF C#Cc1ccc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)c(F)c1 963037282 VMFYZCBMKGJLBE-XCLFUZPHSA-N 320.367 2.950 30 1 DFEF Cc1cc(O)c(C(=O)/C=C/c2coc3ccccc3c2=O)c(=O)o1 1857565970 WWRIDPDXKAZIMC-VOTSOKGWSA-N 324.288 2.656 30 1 DFEF CC(=O)OC1=C2C[C@H](O)C(=O)C(CC=C(C)C)=C2OC(C)(C)C1 238786694 QOWLJPDMUSNARC-AWEZNQCLSA-N 320.385 2.947 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc2c(OC)nccn12 587912283 KGSAWOPLDKVNIM-UHFFFAOYSA-N 313.744 2.800 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300.318 2.638 30 1 DFEF C=C(CNC1C2CC3CC(C2)CC1C3)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O 95587738 ZBMWKIKAZYNSSH-YOBRMSEKSA-N 317.473 2.645 30 1 DFEF COc1ncc(F)cc1-c1nc2c(C#N)nc(Cl)cc2[nH]1 587176054 KTENFGPUWIYSEB-UHFFFAOYSA-N 303.684 2.693 30 1 DFEF CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)C#Cc1ccc(F)cc1 28460584 DMXUMMOYSBINJH-WSTZPKSXSA-N 323.367 2.553 30 1 DFEF COc1cc2c3c(c1)O[C@@H](c1cc(C#N)ccc1O)[C@@H](C2)C3=O 587430178 SFICZNJMWHZPIT-UGSOOPFHSA-N 307.305 2.761 30 1 DFEF O=C(O)c1csc(NC(=O)[C@@H](CS)Cc2ccccc2)n1 11687915 TZESSPPAPLHFEQ-SNVBAGLBSA-N 322.411 2.569 30 1 DFEF C=CC[C@@H]1C=C[C@H](OC(=O)OCC)[C@@H](COC(=O)OCC)O1 13783028 ZUBOXJYNMWKZQR-FRRDWIJNSA-N 314.334 2.601 30 1 DFEF C=C1CCC=C(C(=O)O)C[C@@H](OC(C)=O)CC(C)(C)C[C@@H]1O 2356391348 VIGQBUBQFBUMBF-CABCVRRESA-N 310.390 2.837 30 1 DFEF COc1ccc(-c2c(C#N)nnn2-c2ccc(OC)cc2)cc1 62236347 MNDDRAXBOYBUGK-UHFFFAOYSA-N 306.325 2.823 30 1 DFEF Cc1ccc(/C(=N/O)N2CCCC2)c(OCc2ccccn2)n1 72186612 YWMFVUZNEYSAMO-SILNSSARSA-N 312.373 2.596 30 1 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313.744 2.899 30 1 DFEF CC1=C/C(=N/OS(=O)(=O)c2ccccc2)C(C(C)C)=CC1=O 2867994 CJSTXIHKKPOTLD-ICFOKQHNSA-N 319.382 2.859 30 1 DFEF Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncn2)n1 40429142 YMOGVUCSZFMKPA-RCCKNPSSSA-N 305.341 2.669 30 1 DFEF C=C(CO[C@H](C)O)C(=O)O[C@@H]1CCC[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C 238747192 RCTQFLCBSIZFRT-UPUBNRDVSA-N 324.417 2.567 30 1 DFEF COc1cc([C@@]2(COC(C)=O)CO2)c(OC(C)(C)C)cc1C 238776149 AAAOYRYYYQBEKQ-QGZVFWFLSA-N 308.374 2.970 30 1 DFEF C#CCCOC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598806 VJPQIOBCXCDPCX-IRXDYDNUSA-N 324.332 2.762 30 1 DFEF O=C1C=CC(=C2C=C(/C(O)=N/c3cccnc3Cl)NO2)C=C1 15952181 DEGKIKIJALZQPF-UHFFFAOYSA-N 315.716 2.691 30 3 DFEF CC(C)(/C=C/c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N 40379408 JZWXYRUNYYLGNI-FHQWLQQXSA-N 315.392 2.531 30 1 DFEF N#Cc1cc2nc(C3=Cc4cccc(O)c4OC3)[nH]c2cc1C#N 586907700 IWABGLOELBNWOE-UHFFFAOYSA-N 314.304 2.945 30 1 DFEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CN(C)C(C)=CC2=O)N1 962942193 FPGVOLDWRZBKFK-BFUOFWGJSA-N 309.413 2.706 30 1 DFEF CS(=O)(=O)Oc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1 137940642 VHXBXFHKLOPGCG-NYYWCZLTSA-N 318.350 2.627 30 1 DFEF COc1ccc(C(=O)NO)cc1NCc1ccc2ccccc2n1 1772586274 NRNHSVRMGOSYHO-UHFFFAOYSA-N 323.352 2.975 30 1 DFEF CC#CCOc1ccc(S(=O)(=O)[C@@H]2CC[C@@H](S)C2)cc1 28979389 MGTOBLJTRIDRIH-UKRRQHHQSA-N 310.440 2.713 30 1 DFEF COC[C@@H](C)N/C(=N\O)c1cccnc1Oc1ccc(F)cc1 72185286 VAUPBANSVYWOGQ-LLVKDONJSA-N 319.336 2.773 30 1 DFEF COc1cccc(Nc2nc(C#N)nc(NC3CCCC3)n2)c1 13831514 JJRJSFYCVHNXDV-UHFFFAOYSA-N 310.361 2.850 30 1 DFEF CN1C/C(=C\c2nccs2)C(=O)/C(=C/c2nccs2)C1 103249531 AQGCUCBEJGCLHH-JMQWPVDRSA-N 303.412 2.581 30 1 DFEF C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@]35CCC(=O)C=C45)[C@@H]1CC[C@@H]2O 2356312844 JGXKJMMMNKXSBZ-DXLWNITISA-N 302.414 2.868 30 1 DFEF CN(O)C(=O)CC[C@H](c1cccc2ccccc12)P(=O)(O)O 72118577 GVYNITXGUQLLHI-CQSZACIVSA-N 323.285 2.686 30 1 DFEF C/C(=N\N/C(N)=N\C(=O)/C=C/c1ccccc1)c1ccccc1 49045380 WBUUUXFMELSZIL-WWKIBXDVSA-N 306.369 2.555 30 1 DFEF 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ZTANFHVWOWCBLM-CQSZACIVSA-O 317.450 2.623 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(S(C)(=O)=O)nc1 587918489 UGNAZFLLRRSALR-UHFFFAOYSA-N 321.785 2.547 30 1 DFEF C=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@H](C)C[C@H](OC(=O)CC)[C@H]12 2356479543 UWHSSEZSYDEGAH-VWPGPWOISA-N 320.385 2.741 30 1 DFEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)CO)cc2)cc1 113413839 UXUWBLVQXHBBIA-HNNXBMFYSA-N 323.392 2.655 30 1 DFEF Cc1ccc(/C(=N/O)N2C[C@@H]2C)c(OCc2ccccc2F)n1 72180188 LHWVYMDHBQJHFK-OHJNMOMCSA-N 315.348 2.948 30 1 DFEF C=C[C@H](CO)[C@@H]1CCN2CCc3cc(OC)c(O)cc3[C@H]2C1 13370271 RXHZLYKOFROSQK-XJKCOSOUSA-N 303.402 2.505 30 1 DFEF biogenic C[C@]12C=CC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)[C@@H](O)C[C@H]12 253651250 OBKBVYFGWVTJCL-ABNYHJHQSA-N 304.430 2.706 30 3 DFEF COc1ccc(Cl)cc1C#Cc1cc(N)cc2nc(N)oc12 587911295 DAYHWFLCPTUUMJ-UHFFFAOYSA-N 313.744 3.054 30 1 DFEF C#CCOc1ccc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)cc1 587563112 DRLRUJRELMPTJV-UHFFFAOYSA-N 304.309 2.824 30 1 DFEF CCOC(=O)[C@@]1(CC#N)c2c(F)cccc2C[C@@H]2CCCN21 963115723 XKSBZFCATVWMIH-SUMWQHHRSA-N 302.349 2.518 30 1 DFEF C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1ccc(C)nn1 26276291 UFRZOMUPAHWHMY-LDADJPATSA-N 317.462 2.917 30 1 DFEF N[C@@H](CS)CNc1ccc(Oc2cccc(C(=O)O)c2)cc1 28765065 PISFSCPPQAUWHU-GFCCVEGCSA-N 318.398 2.846 30 1 DFEF N#CCNC(=O)[C@H](CC1CCCCC1)C(=O)Nc1ccccc1 34041379 LJQHKVXBNRSBLK-INIZCTEOSA-N 313.401 2.851 30 1 DFEF CCn1c(Nc2ccncc2F)nc2c(C#N)csc2c1=O 299822269 NQPLLPITSSKYQA-UHFFFAOYSA-N 315.333 2.627 30 1 DFEF C#CCOC(=O)c1sc(C)nc1-c1ccc(OC)c(OC)c1 103182845 BHQSNUHNBTZABE-UHFFFAOYSA-N 317.366 2.926 30 1 DFEF Cc1c[nH]c2c1[C@@]13C[C@H]1CN(C(=O)c1ccccc1)C3=CC2=O 101195127 BXJADPXXGBUTFR-DJJJIMSYSA-N 304.349 2.817 30 1 DFEF CC(C)Sc1nc(C(C)(C)C)nc(OCC(=O)O)c1C#N 26729539 JPKQMYYVVILUET-UHFFFAOYSA-N 309.391 2.610 30 1 DFEF CC(=O)n1cc(/C=C/C(=O)C(=O)NC(C)(C)C)c2ccccc21 72172262 XCOHPMZVJMLJAC-MDZDMXLPSA-N 312.369 2.798 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2nc(CN)cn2c1 587912785 OBFAGNDSPFLZOF-UHFFFAOYSA-N 311.772 2.855 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccnc1)([C@H](C)C#N)O2 587396082 WRMFRJGOLDGZJG-KZULUSFZSA-N 307.353 2.993 30 1 DFEF CC(C)c1nn(C)c2c1[C@]1(CC(C)(C)C[C@]3(C)O[C@H]31)NCC2 962920346 RROFKMMTVSHBGE-NJAFHUGGSA-N 303.450 2.862 30 1 DFEF C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4C(C)(C)C(=O)O[C@@H](O)[C@]43C)(C2)[C@H]1O 238764578 QINXJSIKYUBGSE-IJKIDAQNSA-N 320.429 2.638 30 1 DFEF CC(C)(C)CC(=O)N[C@@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C 29395685 MONVKDUQFPNXCS-HZPDHXFCSA-N 316.401 2.684 30 1 DFEF Cn1c(O)c(C(=O)C=Cc2ccccc2O)c(=O)c2ccccc21 2356853669 RIGMPWWMSSKWGR-UHFFFAOYSA-N 321.332 2.846 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(CO)c1 587903602 KNMQXTZXUWZUMR-UHFFFAOYSA-N 316.740 2.939 30 1 DFEF CC1(C)CC(O)=C(CC(=O)c2ccccc2)/C(=N/N=C(N)N)C1 102880902 XHMOOVJSDVKISF-DEDYPNTBSA-N 314.389 2.521 30 1 DFEF CCC[C@@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O 26021878 UAHIFNHZNXTJOL-IACUBPJLSA-N 309.431 2.706 30 1 DFEF C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@H]1O[C@@H]13 2356488803 ANMVLYBUKZRDGA-QEJQJRPWSA-N 306.446 2.740 30 1 DFEF CC1=C(SCCO)C(=O)c2c(F)c(F)c(F)c(F)c2C1=O 45245280 WLTTWOPJBJOCSJ-UHFFFAOYSA-N 320.263 2.622 30 1 DFEF C=C[C@]12CN(C)[C@@H]3C[C@@]14C(=Nc1ccccc14)[C@@H]1C[C@H]2[C@@H]3CO1 95884329 VTLYEMHGPMGUOT-ZOONWIMQSA-N 306.409 2.936 30 1 DFEF Cc1c(CCC#N)c(O)n2c(nc3ccc([N+](=O)[O-])cc32)c1C#N 621431740 CVEFYAYTFYBOGE-UHFFFAOYSA-N 321.296 2.738 30 1 DFEF COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(C#N)cc3[nH]1)C2 587247013 LDKLKQAIFMZNTD-LJQANCHMSA-N 318.380 2.786 30 1 DFEF C#Cc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962891514 BRURZGZDXNAJDR-QFBILLFUSA-N 309.340 2.669 30 1 DFEF CC(=O)NC(C)(C)[C@H]1C=C2CC(C)(C)NC(C)=C2C(=O)[C@@H]1C 1857629760 YCVUOIBIXGCURG-YGRLFVJLSA-N 304.434 2.708 30 1 DFEF C=C1[C@@H](COC(C)=O)C[C@H]2C(=C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@H]12 2356509264 JQYRRZSCINAXBJ-NQNKBUKLSA-N 302.370 2.806 30 1 DFEF CC#CC#CC=C1C=C[C@@]2(CC[C@@H](OC(=O)CC(C)C)CO2)O1 2356765096 OREUTJZDPOZILC-MJGOQNOKSA-N 314.381 2.948 30 1 DFEF CCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95590478 ZTOXBYVAQSGZCM-QFIPXVFZSA-N 322.382 2.516 30 1 DFEF COc1cc2c(cc1OC)C(=O)C1=C(CCC(C)(C)O1)C2=O 473154748 LDYQPLHRLJXWCF-UHFFFAOYSA-N 302.326 2.926 30 1 DFEF COC(=O)c1ccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2n1 587189351 ATRASCSJBFVYKE-SNVBAGLBSA-N 322.324 2.756 30 1 DFEF CCc1cc(O)nc(SCc2nc3cccc(C#N)c3[nH]2)n1 586966539 HTWDKTHVTOFABH-UHFFFAOYSA-N 311.370 2.785 30 1 DFEF Cn1cc(C(=O)[C@H]2C[C@H]2c2ccccc2)cc1/C=C/C(=O)NO 13559565 RLJXQVYXDDGCDN-HABDOHHLSA-N 310.353 2.530 30 1 DFEF CC(C)=NO[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 3964987 VVERGBRUOYMFMJ-ZFWWWQNUSA-N 302.378 2.528 30 1 DFEF C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@@H](OC(=O)CC)C[C@H]12 2356448567 HRLHYCQMVYHSLB-AZSHCRGASA-N 320.385 2.694 30 1 DFEF C[C@@H](/N=C1\C=C(O)c2ncccc2C1=O)[C@H](O)c1ccccc1 100897897 HGDUFNXXQSQYHL-UBCHNRNNSA-N 308.337 2.740 30 1 DFEF CCCCCN1C(=O)[C@@H](CC(=O)NO)Sc2ccccc21 29247155 KAIDYYICWYKFTM-CYBMUJFWSA-N 308.403 2.580 30 1 DFEF O=C(CCCCCNC(=O)CC/C=C/c1ccccc1)NO 40411023 XDFOQOBUKZHXFI-IZZDOVSWSA-N 304.390 2.662 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C[C@@H](O)[C@H]2N 587908343 ZOQFNAPKWPKNRP-AEFFLSMTSA-N 313.784 2.665 30 1 DFEF O=C1COc2ccc(C(=O)/C=C/c3ccc4c(c3)OCO4)cc2N1 169312731 PGQFZEJPAZDRAU-DAFODLJHSA-N 323.304 2.642 30 1 DFEF CCN(CC)CCS/C(=N\O)c1nc(C(C)(C)C)no1 26262314 VBDKMBAIDNDJBM-PTNGSMBKSA-N 300.428 2.578 30 1 DFEF COC1=CC(=O)c2c(COc3ccccc3)c(C)n(C)c2C1=O 28864290 PQEJLXRMFZNHAJ-UHFFFAOYSA-N 311.337 2.822 30 1 DFEF C=C[C@@]1(C)C[C@@]2(OC)OC(=O)C(C)=C2C[C@@H]1C(=C)C(=O)OC 238751525 DZHOALNFRCVIHK-OAUYIBNBSA-N 306.358 2.534 30 1 DFEF C=CCn1cc2c3[nH]c4ccccc4c3cc(C(=O)OC)[n+]2c1 299844670 PQZRXHKDUDBWDB-UHFFFAOYSA-O 306.345 2.834 30 1 DFEF CCc1ccc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)cc1CC 586880396 YNDBPGXYYQQHNI-UHFFFAOYSA-N 302.341 2.840 30 1 DFEF C=CCN1C(=O)S[C@H](Cc2nc3ccc(C)c(C)c3[nH]2)C1=O 587039776 UUONQDDYMSONAI-GFCCVEGCSA-N 315.398 2.972 30 1 DFEF CCn1cc2ccc(N/C(C)=C3\C(=O)C=C(C)OC3=O)cc2n1 1857555543 QGGWPMFDWUXBPL-LFIBNONCSA-N 311.341 2.772 30 1 DFEF C=C1CC[C@H](C(=C)C(=O)O)CC=C(C)[C@@H](OC(C)=O)CC1=O 2356527974 MVYLZGKQJCLZFA-HOCLYGCPSA-N 306.358 2.821 30 1 DFEF N#Cc1cc(Br)c2[nH]c(-c3c[nH]ccc3=N)nc2c1 587248830 FQSNLOCQHDAGJP-UHFFFAOYSA-N 314.146 2.672 30 1 DFEF CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)CC[C@]3(C)O[C@@]13C)OC(=O)[C@@H]2C 2356406661 CICCQDMWSPEONI-NMVAUELLSA-N 322.401 2.774 30 1 DFEF CC=C(C)C(=O)Oc1cc(C)ccc1[C@@]1(COC(C)=O)CO1 2356594641 XRTYDFQPBORLIK-QGZVFWFLSA-N 304.342 2.655 30 1 DFEF C=C(CO)[C@@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(=O)C(C)=CC 2356621273 UPSRXWDWIBMDPV-DLBZAZTESA-N 316.353 2.749 30 1 DFEF C=C(CO[C@H](C)O)C(=O)O[C@@H]1CCC[C@]23O[C@@H]2CC[C@@H](C)[C@@]13C 2356634984 RCTQFLCBSIZFRT-CNGUFQHNSA-N 324.417 2.567 30 1 DFEF CC(=O)c1c(C)cn(CC#CI)c1C 27645383 CCSJRGMPBOKRGC-UHFFFAOYSA-N 301.127 2.703 30 1 DFEF CC(C)(C)OC(=O)[C@H]1C[C@@H](CC#N)CN1C(=O)OC(C)(C)C 2356859725 TYAKBMHYRVYFOQ-VXGBXAGGSA-N 310.394 2.867 30 1 DFEF C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@](C)(CO)[C@H]4C[C@@H](O)[C@]3(C2)[C@@H]1O 238778751 SMJRKTGCQAVGTN-RLRKYXOPSA-N 320.473 2.889 30 1 DFEF CCCCCCCCCCC[C@@H](O)CC(=O)OC(CO)CO 238788815 MKJUAHDMGUNTAI-OAHLLOKOSA-N 318.454 2.555 30 1 DFEF CC1=C(Br)C(=O)C(C(C)(C)CC(=O)O)=C(C)C1=O 166923034 GFVCCIFTYYLTBY-UHFFFAOYSA-N 315.163 2.625 30 1 DFEF CCCCCCCCCCC=C[C@H](O)CC[C@H](O)[C@@H](N)CO 2356345432 QSBHSPFCUOHNKQ-BZSNNMDCSA-N 315.498 2.895 30 1 DFEF COC1=CC(=O)/C(=C2\NC(C)=NC=C2c2csc(C)n2)C=C1 104026925 NNOSRULUVFWDTM-VBKFSLOCSA-N 313.382 2.737 30 3 DFEF COc1c(O)cc2c3c1[C@@]1(C=CC(=O)CC1)CC[C@H]3N(C)CC2 2356499116 SJZNASFTMNIRIR-AUUYWEPGSA-N 313.397 2.881 30 1 DFEF C=C1[C@@H](OC)O[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@@]23CO3)C1(C)C 238731021 LKBSAEYPXLKMFU-WWKLNKTQSA-N 322.401 2.502 30 1 DFEF COC(=O)c1ccc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2n1 587965828 PRNGDUFTPJIQOD-KTKRTIGZSA-N 321.336 2.949 30 1 DFEF C=C1[C@@H]2N(C)c3ccccc3[C@@]23CCN2C=C(C(C)=O)[C@@H]1C[C@@H]23 2356493413 RYXWWIVPQUVOHD-PPRPKMEESA-N 306.409 2.880 30 1 DFEF CC(C)C[C@@H](C(=O)NO)C(=O)NCc1cccc2ccccc12 35269432 LKSDCWKLCIXACF-MRXNPFEDSA-N 314.385 2.624 30 1 DFEF CCCc1sc(N)nc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587013530 PEHUWRRWWGSSRS-UHFFFAOYSA-N 308.370 2.964 30 1 DFEF O=C1Nc2ccc(F)cc2/C1=C\C(=O)c1ccc(O)cc1F 1772650731 CHAQLHDFFFGBCI-KPKJPENVSA-N 301.248 2.889 30 1 DFEF CCCc1ccc(-c2ccc(C3=N[C@@H](C(=O)NO)CO3)cc2)cc1 13474889 YUFYNGIDKOKZMX-QGZVFWFLSA-N 324.380 2.957 30 1 DFEF C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)CC[C@H](O)[C@]3(O)[C@H]2CC1 2356334284 CTJHIWATLDAYJJ-FDARSICLSA-N 302.414 2.936 30 1 DFEF C=C(C)[C@H](O)Cc1c(OC)cc(OC)c2c(=O)cc(C)oc12 15273915 CCDUJEDQZIORPS-GFCCVEGCSA-N 304.342 2.598 30 1 DFEF biogenic C=CCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 85589815 GOOOCIIXFLVRAG-HNNXBMFYSA-O 314.446 2.996 30 1 DFEF endogenous,in-man COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1cccs1 253681633 BQXUWFSQKDGWLS-WWRRVFFRSA-N 313.422 2.682 30 1 DFEF Cc1ccccc1C[C@@H](N)CC(=O)N1[C@H](C#N)C[C@@H]2CCC[C@@H]21 299830079 MHURCOCOHXOEJA-MHORFTMASA-N 311.429 2.548 30 1 DFEF O=C(O)CCCCO/N=C(\Cn1ccnc1)c1ccccc1 13738880 MUDPLRYELCSFII-OBGWFSINSA-N 301.346 2.559 30 1 DFEF C=C1[C@@H]2CC[C@@H]3C[C@]2(C=C3C)C[C@@H](O)[C@@]2(O)[C@@H]1C[C@H](O)C2(C)C 169649808 BDIVLMKLYRWORT-IGCXGIAKSA-N 318.457 2.808 30 1 DFEF C=CC(C)(C)C1=Nc2ccccc2C1=Cc1[nH]c(=O)c(=O)[nH]c1O 2356328500 WNXWQSWPZZTNHV-UHFFFAOYSA-N 323.352 2.608 30 1 DFEF N/C(=N\C(=O)c1ccc2c(c1)OCO2)Nc1cccc(Cl)c1 66123642 KFUUNCWBPPWRGB-UHFFFAOYSA-N 317.732 2.636 30 1 DFEF N=C(N)c1ccc(C#Cc2ccc(-c3ccc(C(=N)N)o3)o2)cc1 66165823 UAFDMZMHHNJJMD-UHFFFAOYSA-N 318.336 2.508 30 1 DFEF O=C(/C=C/c1ccccn1)c1ccc(O)c(CN2CCOCC2)c1 40918126 IFBTVAUNEZQYBE-FNORWQNLSA-N 324.380 2.516 30 1 DFEF C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CCC2=O 255287054 ZHOLUHXKCIXGSR-SQXVBZLISA-N 300.398 2.834 30 1 DFEF C[C@@H]1CC(=O)NN=C1c1ccc(/N=C/c2ccc(O)c(O)c2)cc1 103173739 QTGPTALEBMSONI-VURRPDKYSA-N 323.352 2.709 30 1 DFEF C=C[C@H](O)C#CC#CC[C@H](O)[C@H](CCCCCCC)OC(C)=O 100783497 PNELZYLPPYPWTP-FHWLQOOXSA-N 320.429 2.583 30 1 DFEF endogenous,in-man C#Cc1cc(CO)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144917413 IDLLPLLKXNSVRF-INIZCTEOSA-N 304.267 2.939 30 1 DFEF NC(N)=Nc1nccc2ccc(-c3ccc4c(c3)OCO4)cc12 26961443 NMUVTMVQYITLNV-UHFFFAOYSA-N 306.325 2.535 30 1 DFEF C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2O 45244973 QNCNODDNQFHTAE-ZEMYGLBYSA-N 306.446 2.882 30 1 DFEF C/C(=N\c1nnc(-c2ccccc2C)s1)N1CCOCC1 40619741 CYUMHXXYHMZUCQ-FOWTUZBSSA-N 302.403 2.896 30 1 DFEF Cn1nnnc1N=N/C(=N/Nc1ccccc1)c1ccccc1 254077725 NCVHOSOLDNCFRL-HQBRGBFESA-N 306.333 2.768 30 3 DFEF COc1cc2c3c(c1)O[C@@H](c1cc(C#N)n(C)c1C)[C@@H](C2)C3=O 587429273 ARFIHBYSYRXKAT-KSSFIOAISA-N 308.337 2.703 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cn2c(O)nnc2cc1C 587912180 CAXVJRUBUKUBIV-UHFFFAOYSA-N 313.744 2.805 30 1 DFEF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccsc1 169350906 YYARMPHGHWVBMX-MHJSAUGBSA-N 313.422 2.682 30 1 DFEF Cn1c(=O)n(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 1857593773 OTSZAULBNXSOMT-UHFFFAOYSA-N 313.748 2.541 30 1 DFEF C[C@H]1CCC/C1=N/N=C1/SCC(=O)N1C(=O)c1ccccc1 1857753719 GENCFGSQMIQJDR-ALJIMCSHSA-N 315.398 2.934 30 1 DFEF CCC=CC=C[C@]1(C)OC(OC)=C(C(=O)C[C@H](C)OC)C1=O 2356408633 LHMJRRLGZPCRAH-SJCJKPOMSA-N 308.374 2.719 30 1 DFEF COc1cc(C#N)c(/N=c2\ssnc2Cl)cc1OC 26400550 RHIYAZPEXXFCNE-KAMYIIQDSA-N 313.791 2.979 30 1 DFEF COC(=O)C1=C[C@@H](OC(C)=O)C(C)(C)C=CC(=O)C(C)=CCC1 2356618666 CLNDAYOHEVNSFF-MRXNPFEDSA-N 320.385 2.909 30 1 DFEF O=C(c1ccc(C#Cc2ccccc2)nc1)N1CCSCC1 43069167 TTYVSZBWMRTHCE-UHFFFAOYSA-N 308.406 2.670 30 1 DFEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cccc(C(N)=O)c2[nH]1 587191990 VPDBGRVTBJBYFW-JTQLQIEISA-N 306.325 2.673 30 1 DFEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(O)cc3)c(C#N)c2c1 587650536 MUOXVGPQKFHXLN-UHFFFAOYSA-N 312.350 2.816 30 1 DFEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43CO)[C@H]1CC[C@H]2O 1857579109 VCNZMBLUQMGTAY-SFPCTXLHSA-N 304.430 2.852 30 1 DFEF C=C(C)c1cc2c(=O)c3cc(C(=O)O)c(N)nc3oc2cc1F 1857653993 YOPPJXMZCJKJEA-UHFFFAOYSA-N 314.272 2.794 30 1 DFEF CCNc1nc2cc(Cl)c(C#C[C@H](C)O)cc2nc1NCC 115764905 YYEDANHRJFBDAV-JTQLQIEISA-N 318.808 2.879 30 1 DFEF COC1=C(O)C=C[C@@H](C(=O)/C=C/c2ccc(O)cc2OC)C1 238766756 GUWIKEIWZYNLRN-RPTYSRGTSA-N 302.326 2.975 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(O)cc1C(=O)O 587907476 AFKJAHYZSZIMEW-UHFFFAOYSA-N 303.701 2.547 30 1 DFEF CC(=O)C1=C(C)/C(=C2/CSC(NC(C)(C)C)=NN2)N=C1C 6114083 XHDPLVKOCUSBPS-ACCUITESSA-N 306.435 2.574 30 3 DFEF C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1cccnn1 26277985 QRMUIZFGAKVYIU-GZTJUZNOSA-N 303.435 2.608 30 1 DFEF N#Cc1cc(Cl)c2[nH]c(-c3cnc(N)c([N+](=O)[O-])c3)nc2c1 587268344 SELUHPBBDVPNLG-UHFFFAOYSA-N 314.692 2.640 30 1 DFEF C[S@@+](CCCCc1c[nH]c2ccccc12)CC[C@@H](N)C(=O)O 29231287 FINIORMXQFKLHA-IVZQSRNASA-O 321.466 2.541 30 1 DFEF COc1cc([C@]2(COC(C)=O)CO2)c(OC(C)(C)C)cc1C 2356666470 AAAOYRYYYQBEKQ-KRWDZBQOSA-N 308.374 2.970 30 1 DFEF CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](O)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)C=CO 2356722862 RQTOOVRGXPIEGF-YFEXOZPBSA-N 322.445 2.860 30 1 DFEF CC(C)c1ccc(N/N=C2\C(=O)Nc3cc(O)c(O)cc32)cc1 66065954 SDFQWIGNQUOLBW-UHFFFAOYSA-N 311.341 2.990 30 1 DFEF CN(CCCCCC(=O)NO)C(=O)/C=C/C=C/c1ccccc1 34041521 MBHHLWCBKWECMU-BKKXBQFWSA-N 316.401 2.780 30 1 DFEF CCn1c(Oc2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O 49033314 AUHYONHOZDSKGH-UHFFFAOYSA-N 313.357 2.652 30 1 DFEF C#C[C@]1(O)C[C@@H]2CC[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@@]4(O)C#C)[C@H]2C1 169312484 BSPAFVDFUSGBNP-FJWDNACWSA-N 312.453 2.978 30 1 DFEF CC(=CC=C[C@H](C)O)C(=O)C[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C 2356754279 RNQRMJVOBFMAQT-LBTBCDHLSA-N 308.418 2.538 30 1 DFEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=O)C2)N1 587822998 NVTHHYLWYOSLTB-XLKFXECMSA-N 310.166 2.847 30 1 DFEF Cc1cc(C#N)cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12 1772578798 PYRAOPWSNMWMMM-UHFFFAOYSA-N 323.396 2.991 30 1 DFEF O=C1C(Oc2ccc(O)cc2)=C(Cl)C(=O)c2ncccc21 169701105 XFGMCXJJJXQFAW-UHFFFAOYSA-N 301.685 2.696 30 1 DFEF Cc1cc(NC2=CC(=O)[C@H](C(=O)OC(C)(C)C)[C@@H](C)C2)no1 3929385 VEVOYSFTUUOAQI-LKFCYVNXSA-N 306.362 2.846 30 1 DFEF CC(C)C[C@H](S)CC(=O)N[C@H](Cc1ccccc1)C(=O)O 28008001 RIDPKPDSZKQZEK-UONOGXRCSA-N 309.431 2.533 30 1 DFEF COC1=CC(=O)C(=O)c2oc3c(c21)COc1cc(OC)ccc1-3 13380044 BHZXRJHCYGESDJ-UHFFFAOYSA-N 312.277 2.600 30 1 DFEF biogenic CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C=CO[C@@H]1CC 587477189 DPENBPOZWGEKFO-AEFFLSMTSA-N 316.353 2.940 30 1 DFEF O=C(O)c1cc2[nH]c(C=NOCc3ccccc3)nc2cc1F 587189490 BHVATHFSCCSVCJ-UHFFFAOYSA-N 313.288 2.951 30 1 DFEF C=CC[C@@](C)(N)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587257620 HSMYRVDELDUZRY-CYBMUJFWSA-N 324.178 2.774 30 1 DFEF O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3[nH]2)c1)NO 28713145 YONXIFHNDNWCKF-CMDGGOBGSA-N 306.321 2.918 30 1 DFEF CSCCN/C(=N\O)c1ccc(C)nc1Oc1cccnc1 72186199 LSAWGLZBYSTMMQ-UHFFFAOYSA-N 318.402 2.666 30 1 DFEF Cc1ccccc1NC(=O)ONC(=N)c1ccc2nonc2c1 653778434 FKNIVIJJFFNIRH-UHFFFAOYSA-N 311.301 2.610 30 1 DFEF C=C1Nc2c(-c3ccccc3)c(C)nn2C(=O)[C@@H]1CCC(=O)O 958004561 XRRMFBCYNNEKTN-CYBMUJFWSA-N 311.341 2.919 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3C[C@H]4C[C@H]3C[C@H]2C4)cc1 102976769 DJQRNONZIDNZMM-JPYZQWDHSA-N 304.415 2.695 30 1 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@]2(C)[C@H]1C(=O)C(C)=C[C@@H]1O 2356411486 QEAMBMSEMFYHFI-UNRGLLAWSA-N 316.441 2.872 30 1 DFEF O=[N+]([O-])c1ccc(/C=N/Nc2nccc(C(F)(F)F)n2)cc1 40846198 VCOMVHOMUISSAT-REZTVBANSA-N 311.223 2.850 30 1 DFEF CCCCCCCCCCCCn1c(N)c(N)c(=O)n(C)c1=O 1552344 AFXWPTRKZRFVEO-UHFFFAOYSA-N 324.469 2.632 30 1 DFEF CC(C)CN/C=C1\C(=O)C([N+](=O)[O-])=Cc2oc3c(c21)CCCC3 100437150 ZTWKYLCXNXGIJR-XFXZXTDPSA-N 316.357 2.945 30 3 DFEF CCCCCCCCC/C=C/CCC[C@H](O)[C@H](O)[C@@H](N)CO 100826236 CQKNELOTFUSOTP-YZKAXCILSA-N 315.498 2.895 30 1 DFEF endogenous,in-man N#CCCN(N)c1nc2cc(C(=O)c3ccccc3)ccc2o1 29464646 NTYKXPHHTKCJAC-UHFFFAOYSA-N 306.325 2.653 30 1 DFEF C=C1C[C@H](OCC(C)C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](O)C[C@H]12 2356738642 XFXXIJNBGUYOSB-LVZMMCSGSA-N 318.413 2.639 30 1 DFEF CC(C)[C@]1(C)CC(=O)N(CCOc2ccc(F)c(C#N)c2)C1 1772589761 RDZCOUPVSMBOAC-QGZVFWFLSA-N 304.365 2.971 30 1 DFEF O=C(/C=C/c1ccc(C(=O)c2ccc3ccccc3n2)cc1)NO 1772617203 YUVHRCQKCYXOAV-KPKJPENVSA-N 318.332 2.984 30 1 DFEF N#Cc1ccc(C(=O)/N=C2\N[C@@]3(CCCCO3)CCS2)cc1 169316228 OSEKLDAARPKLBC-MRXNPFEDSA-N 315.398 2.678 30 1 DFEF COC(=O)N1CC[C@@](O)(C#Cc2cccc(C)c2)CC12CCC2 103287279 GNNBXAOFNLITQG-IBGZPJMESA-N 313.397 2.863 30 1 DFEF O=C(Cc1ccccc1)N[C@@H](CS)Cc1ccc(O)cc1 27717136 JYRSXBDSFSHWIY-OAHLLOKOSA-N 301.411 2.592 30 1 DFEF C=CC(C)(C)C(=O)Nc1ccccc1C(=O)CCNC(C)=O 2356718742 FROOGKVRWMYTPK-UHFFFAOYSA-N 302.374 2.546 30 1 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)C(=O)C4=C(C(=O)[C@H](C)[C@@H]4O)[C@H]13)C2(C)C 2356850255 POSJOOWBIBDQRR-BTUQAVKQSA-N 314.425 2.936 30 1 DFEF CC(C)(C)c1ccc(CN2CC=C(CCC(=O)NO)C2=O)cc1 95571697 SUDCYFIXSQTCJQ-UHFFFAOYSA-N 316.401 2.538 30 1 DFEF CC(=O)Nc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1 299852153 OFEHBTZKNFFZGP-HMMYKYKNSA-N 322.412 2.801 30 1 DFEF C=C(CN(C)C)c1nc2cc(C#N)cc(Br)c2[nH]1 587189853 DOSSDKRQJVXFGJ-UHFFFAOYSA-N 305.179 2.772 30 1 DFEF CCOC(=O)c1ccc2nc(-c3cc(O)cc(C#N)c3)[nH]c2c1 587189315 AMKKVPVEOFYREJ-UHFFFAOYSA-N 307.309 2.984 30 1 DFEF CCCCCCCCC(F)(P(=O)(O)O)P(=O)(O)O 103224907 INBSTNXVEKMBGE-UHFFFAOYSA-N 306.207 2.716 30 1 DFEF O=C(O)C(=O)/C=C(\O)c1ccccc1Cc1ccc(F)cc1 101029460 PTIVWHWNMNZVMT-GDNBJRDFSA-N 300.285 2.969 30 1 DFEF N#Cc1ccc(NC(=O)c2noc3ccccc23)c(C(=O)O)c1 28887113 OSZANTNZMQIDRV-UHFFFAOYSA-N 307.265 2.650 30 1 DFEF CC(C)=Cc1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)cc1 149984872 SVKMKIPHFODJOZ-RDGPPVDQSA-N 323.440 2.801 30 1 DFEF N#Cc1cc2nc([C@@H]3COc4ccccc4O3)[nH]c2cc1C#N 586918616 QEQDTJZSGKEGHG-INIZCTEOSA-N 302.293 2.819 30 1 DFEF Cc1cc(Cl)ccc1C#Cc1nc2c(O)nc(S)nc2[nH]1 587067089 NDLPJGACBPYUGB-UHFFFAOYSA-N 316.773 2.709 30 1 DFEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43CO)[C@@H]1CCC2=O 13737738 ARFAFOAPBXHFTC-BHHKEHIISA-N 300.398 2.836 30 1 DFEF CSCCCCCCC/C(=N/O)SC[C@H](N)C(=O)O 62238442 WRJULZYRRYOGJO-SFEFGNTJSA-N 308.469 2.623 30 1 DFEF in-vitro CCN1C(=O)C(=C2Nc3ccccc3N2)C(=O)c2ccccc21 104034169 HMPWCKIDZZANDG-UHFFFAOYSA-N 305.337 2.985 30 3 DFEF C=C[C@]1(CO)C=C2C(=O)C[C@@H]3C(=C)C[C@H](O)C[C@@]3(C)[C@H]2CC1 2356750932 NTLSGHPTRCGGDD-FVNRHKFKSA-N 302.414 2.794 30 1 DFEF C[C@@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO 84617465 HKHLJBBDUOPRQN-ACJLOTCBSA-N 315.369 2.515 30 1 DFEF CCCc1c(O)ccc2c1O[C@]1(CSC[C@H]1C#N)CC2=O 587494901 MJSDHPWIXPAFOB-HWPZZCPQSA-N 303.383 2.935 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](N)C(=O)O 587901660 MHYUOKHUIKVFAP-INIZCTEOSA-N 315.756 2.833 30 1 DFEF CCCCCCCCCCCCNC[C@@H]1OC[C@H](N)[C@@H]1O 1857644784 ILMRIDGIWSFPGY-ULQDDVLXSA-N 300.487 2.584 30 1 DFEF O=C1C=C(Nc2ccccc2O)C(=O)C=C1Nc1ccccc1O 103214693 ZUIIUSBMIYMXMC-UHFFFAOYSA-N 322.320 2.541 30 1 DFEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(O)[C@@H]1C[C@H]3O 2356550333 DJDKYDPOZMZQLR-QIGARABOSA-N 304.430 2.850 30 1 DFEF COc1c([C@H](O)CC=C(C)C)cc(O)c2c1C(=O)C=CC2=O 14618200 ILTIJHIVTUMMEE-LLVKDONJSA-N 302.326 2.726 30 1 DFEF biogenic Oc1ccc(/C=N/N2CCCN(c3ccccc3)CC2)c(O)c1 299852872 YQMNNQSCUGFMOH-XMHGGMMESA-N 311.385 2.644 30 1 DFEF C=C[C@@H]1CNCC[C@H]1CC(=O)c1[nH]c2ccccc2c1CCO 13397006 DPFKPQCJYMDGGR-KGLIPLIRSA-N 312.413 2.687 30 1 DFEF biogenic Cc1ccccc1Cn1cccc1/C=C/C(O)=C/C(=O)C(=O)O 101059002 OFUIVIXOQVMGRY-UVBRKHIMSA-N 311.337 2.954 30 1 DFEF Cc1ccc2c3c1C(=O)CC[C@@](C)(O)[C@@H]3C(=O)C(C(C)(C)O)=C2 2356678450 HEGKIUDHOSDXSK-QFBILLFUSA-N 314.381 2.543 30 1 DFEF CCCCCC=CC1=CC(=O)[C@@H]2O[C@]2(CC=C(C)C(=O)O)[C@H]1O 2356718780 GOKUWFBEIWEHHF-XYJFISCASA-N 320.385 2.552 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCCCC2=O)[C@@H]1O 26292784 CRXGQPBKRWJUHI-SJORKVTESA-N 314.385 2.534 30 1 DFEF O=[S@@]1NC(Cc2ccc3c(C(F)(F)F)cccc3c2)=NO1 34347649 FVOQTFJKCZGTLV-OAQYLSRUSA-N 314.288 2.913 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn(CCF)c1C(=O)O 587915846 XNPTVGGVZHYNFF-UHFFFAOYSA-N 322.723 2.613 30 1 DFEF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)ON1C(=O)CCC1=O 587626025 BXIWEOOLSGLOTA-UHFFFAOYSA-N 320.732 2.659 30 1 DFEF COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1ccsc1 101028202 YYARMPHGHWVBMX-UGRGDAILSA-N 313.422 2.682 30 1 DFEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(CO)C[C@@H](O)C[C@]43C)(C2)[C@H]1O 2356536846 SLPJNFMUVKAIQK-WSXUKRLUSA-N 320.473 2.889 30 1 DFEF CC=NOC(=O)NCCCCNC(=O)Nc1ccc(C)cc1 2356856163 RXZHVZZHBHPHSP-UHFFFAOYSA-N 306.366 2.629 30 1 DFEF O=C(CCS)Nc1csc2c1C(=O)c1ccccc1C2=O 72108608 XHTMKRMDOKTYDU-UHFFFAOYSA-N 317.391 2.782 30 1 DFEF C=CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1O 71333476 VOSFYENCSRTVCF-CWRNSKLLSA-N 303.402 2.560 30 1 DFEF CCc1nn(CCN)c(CC)c1Oc1cc(F)cc(C#N)c1 45245699 MULOGXRADZSBRJ-UHFFFAOYSA-N 302.353 2.770 30 1 DFEF COc1ccc(/C=C/C(=N/NC(=N)N)c2ccccc2)cc1OC 653753182 ZIKPYRZGKMGSDE-KEVQCPTFSA-N 324.384 2.604 30 1 DFEF COC(=O)c1ccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2n1 587189341 ATRASCSJBFVYKE-JTQLQIEISA-N 322.324 2.756 30 1 DFEF CC1=CCCC[C@H]2C(=O)O[C@@H](c3c(O)ccc(O)c3C1)[C@]21CO1 2356735059 SYMBLPUAYBNDCM-IWEFOYFVSA-N 316.353 2.754 30 1 DFEF COC1=CC(=CNNc2cccc3cccnc23)C=C(OC)C1=O 15018266 DWGNBADQVXQXMK-UHFFFAOYSA-N 323.352 2.679 30 3 DFEF CN1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1 1857569117 VQIAACZOPDXNNV-XOBNHNQQSA-N 315.376 2.935 30 1 DFEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC=C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 100900119 NJHXRWOUQCGQAV-PKZSZHAESA-N 314.381 2.941 30 1 DFEF in-vitro CCCOc1cc(O)c2c(c1)C1=CC(=O)C(O)=C[C@@]1(C)OC2=O 45339975 WHVVKDJWHLBNJG-QGZVFWFLSA-N 316.309 2.518 30 1 DFEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@@H]1C 40872832 MBSGLTDLXRVGJU-LKFCYVNXSA-N 308.765 2.819 30 1 DFEF C#C[C@]1(O)CO[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@]21C 253851686 JXSFWBDECFNFEC-UTBUEMAESA-N 312.409 2.904 30 1 DFEF Oc1nc2cc3[nH]c(C=NOCc4ccccc4)nc3cc2[nH]1 587190996 KEUOQRGNNFHXJK-UHFFFAOYSA-N 307.313 2.696 30 1 DFEF N#CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1 103281036 KPRYFJZRHBEWOV-UHFFFAOYSA-N 311.322 2.769 30 1 DFEF Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2ccc(Cl)cc2C1=O 28958344 FCVBLEXFCIZQCO-YHYXMXQVSA-N 305.677 2.598 30 1 DFEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)C2)N1 587824154 UVHQUYKUMUPZJG-XLKFXECMSA-N 310.166 2.847 30 1 DFEF COC(=O)c1ccccc1/C=N/NC(=S)NC1CCCCC1 8083901 BHTJFLSEMCDPMG-GZTJUZNOSA-N 319.430 2.604 30 1 DFEF C=C(C)OC(=O)N1c2cc(OC)ccc2NC(=O)[C@@H]1CSC 13474546 JIBDKZTZHPHLHH-ZDUSSCGKSA-N 322.386 2.856 30 1 DFEF N#Cc1ccc(COc2cccc3c2cnc2ncnn23)cc1 103169390 XCILORVEIFQIGK-UHFFFAOYSA-N 301.309 2.728 30 1 DFEF C[C@]12CCC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@H]12 2356595999 ASPNMNMQPRGLME-UUZKEEIJSA-N 304.430 2.850 30 1 DFEF C#C[C@]1(O)CC[C@@H]2[C@H]3[C@H](CC[C@]21C)c1ccc(O)cc1C[C@H]3O 2356683415 UTFFARAFGUSCPI-PJBUMPDVSA-N 312.409 2.583 30 1 DFEF C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1/NC(=O)[C@H](C)NC1=O 210366076 MYRPIYZIAHOECW-KBVGCWLLSA-N 323.396 2.607 30 1 DFEF CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(C)n2)C1(C)C 254103418 QNZOJVVHJFVPAF-SHTZXODSSA-N 301.390 2.580 30 1 DFEF O=C(O)CCNCCON=C(c1ccccc1)c1ccccc1 299864318 MCYAEYLUXRQTGL-UHFFFAOYSA-N 312.369 2.520 30 1 DFEF COn1c(-c2ccc(C)cc2)c(CO)c2cc(C#N)c(C#N)cc21 653854396 GLESKLHKOLLZPD-UHFFFAOYSA-N 317.348 2.911 30 1 DFEF N#Cc1cc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2cc1C#N 587961228 KNVVBQVVBXKUTF-UHFFFAOYSA-N 316.320 2.524 30 1 DFEF COc1ccc(C#Cc2ccc(CC[C@H](C)NC(C)=O)cc2)cn1 169706464 DVXOCMHOTLAFOW-HNNXBMFYSA-N 322.408 2.947 30 1 DFEF CC[C@@H](CO)/N=C/C1=C(O)[C@@H](C(=O)c2ccccc2)CCC1=O 101765766 CZBUGKDYZVVMSA-XMCIWJFMSA-N 315.369 2.502 30 1 DFEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@H]1CC[C@@H]2O 2356677932 ZOIPFFUVGMVQGE-QQEMEOPQSA-N 304.430 2.850 30 1 DFEF CCNc1ncc(C#Cc2ccc([C@H](C)NC(C)=O)cc2)cn1 142365332 XBNGWCRHXTYASA-ZDUSSCGKSA-N 308.385 2.505 30 1 DFEF Cc1ccc(S(=O)(=O)NN=CC2(c3ccccc3)CC2)cc1 254096087 KSVOLKCMXBHEGR-UHFFFAOYSA-N 314.410 2.991 30 3 DFEF COc1ccc(Cl)cc1C#Cc1cn([C@H](C)C(=O)O)nc1C 587908995 HDJDSVDJBCURKA-LLVKDONJSA-N 318.760 2.899 30 1 DFEF Clc1cc(N/N=C(/c2ccccc2)c2ncccn2)ncn1 5850858 MLKCLHWCFALDKM-HMAPJEAMSA-N 310.748 2.785 30 1 DFEF Cc1cc(C)nc(/N=C(\N)NCCc2ccc(C(C)C)cc2)n1 28391217 OTCDHYMJQXEFMM-UHFFFAOYSA-N 311.433 2.995 30 1 DFEF C=CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1O 71333475 VOSFYENCSRTVCF-FVQBIDKESA-N 303.402 2.560 30 1 DFEF O/N=C\Nc1nc2c(s1)CCCc1cc3c(cc1-2)OCO3 84671819 VJSDVHJOXBCVJO-UHFFFAOYSA-N 303.343 2.857 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(OCC(N)=O)cc1 587907898 RTHLLCNTGWCZGF-UHFFFAOYSA-N 315.756 2.613 30 1 DFEF COC(=O)N1C[C@H]2C[C@](O)(C#Cc3cccc(C)c3)CC[C@H]2C1 169314736 KSUZOHBQEQTOLO-SCTDSRPQSA-N 313.397 2.576 30 1 DFEF CN[C@@H](C)C#Cc1ccc2c(=O)c3c(OC)cccc3oc2c1 15933832 HCIKQUQYECOARC-LBPRGKRZSA-N 307.349 2.914 30 3 DFEF C=CCN=c1[nH]cc(C(=O)c2cc3ccccc3oc2=O)s1 1857605321 PUCKPQARGAIYID-UHFFFAOYSA-N 312.350 2.500 30 1 DFEF O=C1CCN2C(=C1C(=O)Nc1ccccc1)Nc1ccccc12 103038992 AOXBTUWPBDHMSU-UHFFFAOYSA-N 305.337 2.742 30 1 DFEF N#Cc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc(O)c1O 27895919 RLPFJGCLLIGOMQ-UHFFFAOYSA-N 312.369 2.668 30 1 DFEF C=C1[C@H]2C[C@@H]3[C@H]4N=C[C@@]5(C)CCC[C@]46[C@H](C2)[C@]3(CC[C@]65O)[C@@H]1O 103570391 KTNFGMKTBBPQCI-UOKSXAKASA-N 313.441 2.714 30 1 DFEF biogenic,in-vitro N#Cc1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1 28645482 FJFQQDIWZQOBLI-UHFFFAOYSA-N 314.348 2.901 30 1 DFEF CC(=O)O[C@@H](C(=O)/C=C(/C)CCCC1=CC(=O)OC1)C(C)C 212296251 PZQFQAIOCONHRH-SAYIFAPPSA-N 308.374 2.743 30 1 DFEF O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1cccc2ccccc12 195519496 NJMOPTMWRHAFCZ-PKNBQFBNSA-N 314.149 2.954 30 1 DFEF C#CCOC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587803571 XIMQXDTZRLBKLD-LKFCYVNXSA-N 312.182 2.813 30 1 DFEF C=CCCO[C@@H]1CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587445230 ZXENCEMKHUWLFO-DDUZABMNSA-N 300.354 2.937 30 1 DFEF CCCc1ccc(-c2ccc(C3=N[C@H](C(=O)NO)CO3)cc2)cc1 26841029 YUFYNGIDKOKZMX-KRWDZBQOSA-N 324.380 2.957 30 1 DFEF Cc1ccc(/C(=N/O)NC2CC2)c(OCc2ccccc2F)n1 72184516 LWLJOZCZFXUTFV-UHFFFAOYSA-N 315.348 2.996 30 1 DFEF C[C@@H]1C=CC(=O)[C@]2(C)CC[C@@H]3[C@H]4[C@](CO)(CC[C@@]4(C)CO)C[C@@]132 2356325689 QCCMWEYJBJLQPQ-QAJMTZOZSA-N 318.457 2.955 30 1 DFEF COc1cc(C)c(C(=O)O)cc1-c1ccc(C#CCO)s1 653812694 SCMCQEDXZRVGQW-UHFFFAOYSA-N 302.351 2.774 30 1 DFEF Cn1cc(-c2ncc(-c3nc4ccc(C#N)cc4[nH]3)s2)cn1 587022107 UHQRPFBLYPLPGX-UHFFFAOYSA-N 306.354 2.959 30 1 DFEF COc1cccc2c3c(cnc12)CCN[C@@]31CCCC[C@H]1C=O 963067833 OWRMFWDXOKZYBD-IFXJQAMLSA-N 310.397 2.974 30 1 DFEF CCC/C(O)=N/CCc1cc2c(OC)ccc(OC)c2[nH]c1=O 427768 GNYCHUTVAJUVCJ-UHFFFAOYSA-N 318.373 2.844 30 1 DFEF COC(=O)CC[C@@]1(C)C(=O)C=C[C@@]23C[C@H]4C[C@@H](O[C@@]4(C)C2)[C@@H]31 2356345333 NUIVTFDVMXNHQW-ZFPNSWABSA-N 304.386 2.659 30 1 DFEF C=C(C)[C@H]1CC2=C(O1)N(C)[C@@H]1C(OC)=CC(OC)=CC1=C2OC 2356869443 XLZPOXHELGGYBP-ZBFHGGJFSA-N 317.385 2.852 30 1 DFEF N=C(N)N/N=C/c1cccc(F)c1OCc1ccc(Cl)cc1 28888719 AYUTVIVIEVCEQQ-DNTJNYDQSA-N 320.755 2.875 30 1 DFEF COc1cc2c3c(c1)O[C@](c1ccco1)([C@@H](F)C#N)[C@@H](C2)C3=O 587421874 MIBPFLTXWRIYDH-BNLOLNQZSA-N 313.284 2.793 30 1 DFEF CCCc1c(O)ccc2c1OC1(CCN(CC#N)CC1)CC2=O 587474650 GWLMDGHMRNJWDF-UHFFFAOYSA-N 314.385 2.668 30 1 DFEF O=C1C(O)=C(Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc21 1857595188 KKCMDEWZFISKHC-UHFFFAOYSA-N 323.304 2.719 30 1 DFEF CC(=O)CCC=C(C)C=CC1=C(C)C(=O)C[C@@H](O)[C@]1(C)C(=O)O 2356468771 PXXHDUBRLSPXSM-SJLPKXTDSA-N 320.385 2.599 30 1 DFEF CC#CNC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2 96901240 QUJMNYWULZSJDX-HZPDHXFCSA-N 323.223 2.712 30 1 DFEF Cc1c(/N=C/CCNCCCN)c(O)c2ccccc2c1O 169716705 KTVZLKDCIQTDMW-RGVLZGJSSA-N 301.390 2.590 30 1 DFEF N#Cc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1 202402163 SHGKJSIKJQIUNB-UHFFFAOYSA-N 303.277 2.778 30 1 DFEF N#Cc1ccc(OC[C@H]2CC(=O)N(C3CCCCCC3)C2)nc1 36286284 GXTOUPRZPHKYIJ-HNNXBMFYSA-N 313.401 2.903 30 1 DFEF NC(=O)c1coc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 40933749 ZFVXHCJYKWVCGU-GFCCVEGCSA-N 323.393 2.503 30 1 DFEF Cc1ccc(NCc2cc(N3CCNCC3)ccc2C#N)cc1 1911574993 WGJLJQSWGLDUHJ-UHFFFAOYSA-N 306.413 2.888 30 1 DFEF C=C(CO[C@H](C)O)C(=O)O[C@@H]1CCC[C@]23O[C@@H]2CC[C@@H](C)[C@]13C 2356634985 RCTQFLCBSIZFRT-GBALJZQLSA-N 324.417 2.567 30 1 DFEF CC[C@H](C)/C(=N\OC)C(=O)NCCc1c[nH]c2ccccc12 28767278 JYUSRSHDAUEURP-WREBDXAUSA-N 301.390 2.875 30 1 DFEF C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3O[C@]3(C)[C@@H](OC(=O)CC)C[C@@H]12 238757594 HRLHYCQMVYHSLB-HTRNGKJISA-N 320.385 2.694 30 1 DFEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(CCO)n1 587903096 JSJJRVSWTSXWTF-UHFFFAOYSA-N 317.772 2.687 30 1 DFEF COc1ccc(C/N=C(\N)c2ccc(Cc3c[nH]cn3)cc2)cc1 26380607 KOLKLOSMRZWMDM-UHFFFAOYSA-N 320.396 2.915 30 1 DFEF O=C1/C(=C\c2ccc(-n3ccnc3)cc2)Oc2c1ccc(O)c2O 27427667 FCUFNEGRJQGOKR-OQLLNIDSSA-N 320.304 2.900 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@H](OC(C)=O)[C@](C)(O)[C@H]2C1 2356630751 CHDDYPARQRCBSM-MISMHTLLSA-N 324.417 2.615 30 1 DFEF NC(=S)N/N=C/c1c(-c2ccc(O)cc2)[nH]c2ccccc12 82152606 YNZANSKBEOQTAK-GIJQJNRQSA-N 310.382 2.708 30 1 DFEF Cc1c(CCCN(C)C)c(O)n2c(nc3ccccc32)c1C#N 621431453 IOMRMYPAKAZSDF-UHFFFAOYSA-N 308.385 2.867 30 1 DFEF Cc1cc(C#Cc2nc3nc(Cl)c[nH]c-3n2)ccc1[N+](=O)[O-] 587261868 JGFQEPDORFKXBZ-UHFFFAOYSA-N 313.704 2.574 30 1 DFEF C/C(=N/Nc1ncnc2sccc12)c1cc(O)ccc1O 1772637613 NSDPWKASSBXCKK-IUXPMGMMSA-N 300.343 2.939 30 1 DFEF Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](Oc1ncccn1)C2 1857638476 KPPGJBFKXUPDBJ-CQSZACIVSA-N 317.352 2.524 30 1 DFEF Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2cc[nH]c(=O)c2)n1 40976817 VPUIGWUVOAHTDT-LTGZKZEYSA-N 320.352 2.567 30 1 DFEF Cc1cc(C)nc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])o2)c1 40828846 RSLSNZUGTMDXQM-VGOFMYFVSA-N 319.346 2.520 30 1 DFEF C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@]35CCC(=O)C=C45)[C@H]1CC[C@H]2O 2356312842 JGXKJMMMNKXSBZ-AKCXZPCTSA-N 302.414 2.868 30 1 DFEF CC1(C)C(=O)O[C@H](O)[C@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)[C@H]1O[C@@]41C 100782171 JEZFFKVMFCDTRK-MMMKOZEJSA-N 320.429 2.878 30 1 DFEF endogenous,in-man C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1cnc(C)cn1 26278572 FVMACIWJQIQMEW-XDHOZWIPSA-N 317.462 2.917 30 1 DFEF C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3)[C@@H]2CC1 136918417 DOMMRWACTLYMQL-BWWWVOLUSA-N 319.445 2.918 30 1 DFEF C/C=C(/C)C(=O)O[C@H]1CC[C@]2(O)CC(=O)C(C)=C[C@]2(C)[C@H]1C 138676082 ZAHFRYNALVXHDX-NJJVKXKUSA-N 306.402 2.951 30 1 DFEF CC1(C#N)CCC2(CC1)N[C@H](C(=O)O)Cc1cccc(F)c12 962908337 VQARHCFOKCAHFL-IGEOTXOUSA-N 302.349 2.724 30 1 DFEF C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 5495997 PZVUPPKUNFKHBG-ZCZIVUJSSA-N 320.429 2.736 30 1 DFEF C[C@H](C#CC[N+](C)(C)C)N(C)C(=O)Nc1cccc(Cl)c1 13650853 DWMBFXNGMUEPRN-CYBMUJFWSA-O 308.833 2.902 30 1 DFEF CN[C@@H](C)C#Cc1ccc2oc3cccc(OC)c3c(=O)c2c1 15934054 SXIXYPDTTJTKQP-LBPRGKRZSA-N 307.349 2.914 30 3 DFEF CN1[C@@H]2CC[C@@H]1/C(=C\c1cccnc1)C(=O)/C2=C/c1cccnc1 101257952 GZYDXLNQYNGTGS-OFMYSJIZSA-N 317.392 2.989 30 1 DFEF COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1cccs1)CN32 101038395 BQXUWFSQKDGWLS-LTZWTCLNSA-N 313.422 2.682 30 1 DFEF C=C(C)CO[C@H](CCCCC(=O)NO)C(=O)Nc1ccccc1 28956958 PGQFWCNXLYHBGS-OAHLLOKOSA-N 320.389 2.652 30 1 DFEF CC1(C)Cc2ccc(C#N)cc2[C@H](NC(=O)c2ccccc2)[C@@H]1O 26981293 FKFFUQXMIZUBBR-ROUUACIJSA-N 320.392 2.973 30 1 DFEF COc1ccc(Sc2ccccc2/C=N/NC(=N)N)cc1 40423022 HZGVWFPRPVOKSP-VCHYOVAHSA-N 300.387 2.663 30 1 DFEF Cc1cc(/N=c2\c(O)c(O)\c2=N/[C@H](C)C(C)(C)C)ccc1C#N 13806471 LUBBCZRPFWIUCJ-BSXICZHYSA-N 311.385 2.721 30 1 DFEF C=CC[C@@H]1C=C[C@@H](OC(=O)OCC)[C@@H](COC(=O)OCC)O1 169295056 ZUBOXJYNMWKZQR-JHJVBQTASA-N 314.334 2.601 30 1 DFEF Cc1cc2c(c(=O)n1C)[C@H](Cc1ccccc1)[C@@H](C#N)C(=N)O2 169688111 KKFAPPYMNCKPCL-ZIAGYGMSSA-N 307.353 2.529 30 1 DFEF CCn1cc2cc(N/C(C)=C3\C(=O)C=C(C)OC3=O)ccc2n1 1857571914 VFMJNIGBDJLSFI-LFIBNONCSA-N 311.341 2.772 30 1 DFEF CCOC(=O)[C@H]1C(=O)C=C(OC(=O)c2ccccc2)CC1(C)C 1857767388 XOLCNCPHJYRIOW-OAHLLOKOSA-N 316.353 2.906 30 1 DFEF COc1cccc(C#C/C(C)=C/CO/N=C2/CN3CC[C@@H]2C3)c1 27710871 RQLWUVFUIBMGAI-COFPZALXSA-N 310.397 2.701 30 1 DFEF N/C(=N\O)c1cccnc1Oc1c(F)c(F)cc(F)c1F 72101766 MALJVDKXYRFKAA-UHFFFAOYSA-N 301.199 2.525 30 1 DFEF Brc1ccccc1/C=N/O[C@@H]1CN2CCC1CC2 95588522 OOPHBZIKDCXWIW-BRYYZUPOSA-N 309.207 2.894 30 1 DFEF CCc1nn(CCO)c(CC)c1Oc1ccc(C#N)c(F)c1F 45261830 UHBVDAYGTJVEIF-UHFFFAOYSA-N 321.327 2.942 30 1 DFEF C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4C(C)(C)[C@@H](O)[C@@H](O)C[C@]43C)(C2)[C@H]1O 257535315 RSUQJXHMFVYBBS-GMDMOPEVSA-N 320.473 2.888 30 1 DFEF endogenous,in-man COc1cc2c3c(c1)O[C@H](c1cc(C#N)n(C)c1C)[C@@H](C2)C3=O 587429272 ARFIHBYSYRXKAT-KBXCAEBGSA-N 308.337 2.703 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(N)c([N+](=O)[O-])c1N 587899341 BJLNNJYKCUGHTB-UHFFFAOYSA-N 317.732 2.821 30 1 DFEF C=C1CCN([C@H](CC(C)C)C(=O)O)S(=O)(=O)c2ccccc21 13830183 AAYIYYBVFYVOHM-CQSZACIVSA-N 323.414 2.594 30 1 DFEF C=CCSC1=NN/C(=C2\C=Nc3ccccc32)N1CCOC 104008154 BGKBVLZTSFFEMH-SQFISAMPSA-N 314.414 2.813 30 3 DFEF CO[C@@H]1C=C(CN2CCCCC2)C(=O)[C@H](C2CCCCC2)O1 103170433 HKRCYQFPKSEEAE-WMZOPIPTSA-N 307.434 2.919 30 1 DFEF O=C1/C(=N/O)Cc2c(Br)ccc(Br)c21 6019939 AIRYXJLKJITIFI-KPKJPENVSA-N 318.952 2.781 30 1 DFEF CN(O)C(=O)C[C@H](O)c1ccc(OCc2ccccc2)cc1 1857587264 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305.403 2.516 30 1 DFEF C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@]2(C)OCC 2356588511 XFVRIARRAAMZSG-MJEQTWJJSA-N 308.374 2.855 30 1 DFEF O=C(NO)[C@@H](c1ccc(-c2ncccn2)cc1)c1ccccc1F 1857609496 YSZMJCICKWAAGT-INIZCTEOSA-N 323.327 2.920 30 1 DFEF Cc1ccccc1/C(CCN1CCN(c2ccccn2)CC1)=N/O 100064636 SEFAOKXNXNIXTJ-DYTRJAOYSA-N 324.428 2.781 30 1 DFEF COC[C@H](C)N/C(=N\O)c1ccnc(Oc2cccc(F)c2)c1 72184357 FFTBQWNOUPVDGC-NSHDSACASA-N 319.336 2.773 30 1 DFEF CCC(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2ccccc2)[C@H]1CO 95869393 IZRSZGBEBOEEGB-QWFCFKBJSA-N 320.392 2.942 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CNC(=O)C2 587908369 ZZJQSVVMBMKHNA-UHFFFAOYSA-N 311.768 2.921 30 1 DFEF CCCCCCCCCC/C(O)=C1/C(=O)N[C@@H](CCO)C1=O 169309531 ZERWUJJFGRLKMI-YCPJBFQXSA-N 311.422 2.779 30 1 DFEF COC(=O)[C@H](CCSC)/N=C1\C=C(O)c2ccccc2C1=O 28529649 NOPBLAFYQGSFRM-LMEYLDQESA-N 319.382 2.518 30 1 DFEF CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)c(F)c2)cc1 13683346 ZYQKSSGGSWACEA-UHFFFAOYSA-N 320.316 2.603 30 1 DFEF 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C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)C(=O)CC[C@@H]12 137407196 JDBXHXOAXIPCIC-KCZNZURUSA-N 300.398 2.834 30 1 DFEF COc1cc(O)c2c(c1)O[C@@H](c1ccccc1)[C@@H](OC)/C2=N\O 49111697 KAGNPYDCYPNGBU-RVSPDENUSA-N 315.325 2.728 30 1 DFEF N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)c1ccc(-c2ccccc2)cc1 95586529 ZHXWFZOIQKGLAW-XWSJACJDSA-N 317.392 2.866 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(NC(N)=S)nc1 587919414 OCCLKWLQVLQDGL-UHFFFAOYSA-N 317.801 2.799 30 1 DFEF N#Cc1c(O)nc(Nc2ccc(F)cc2)nc1-c1cccnc1 3649603 NREJDVJFEICYLC-UHFFFAOYSA-N 307.288 2.999 30 1 DFEF O=C1N[C@H]2CCCC[C@@H]2N=C1/C=N/Nc1ccc(Cl)cc1 103274496 FLIDBFZLUKUMBZ-OAMQDSFOSA-N 304.781 2.620 30 1 DFEF COc1cc(C)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 63298418 BPJQSSSZFGZEOF-UHFFFAOYSA-N 317.736 2.963 30 1 DFEF C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1cc(C)ncn1 26273447 WLDJXWCVEAJJOY-XDHOZWIPSA-N 317.462 2.917 30 1 DFEF CC(=CC=C[C@H](C)O)C(=O)C[C@]12O[C@]1(C)C[C@H](O)CC2(C)C 2356754280 RNQRMJVOBFMAQT-MJSCVDMRSA-N 308.418 2.538 30 1 DFEF CCCCN1CNc2c(NCCc3ccccc3)nc(C#N)nc21 40431339 DCXFTOQKRPCNGG-UHFFFAOYSA-N 322.416 2.992 30 1 DFEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](/C=N/N(C)C)N1 587753548 HNEUDBAQDSPJDS-UEOPSZDPSA-N 314.202 2.711 30 1 DFEF C=CCOC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589742 AAHLDNUNYCVCEH-CVEARBPZSA-N 312.321 2.925 30 1 DFEF C=C1[C@H]2C[C@H]3N(C=C2C(C)=O)CC[C@]32c3ccccc3N(C)[C@H]12 2356493410 RYXWWIVPQUVOHD-DMSXTEQDSA-N 306.409 2.880 30 1 DFEF CC1=C(OCCS)C(=O)c2c(F)c(F)c(F)c(F)c2C1=O 66258732 RYCYWXZOXVUWIJ-UHFFFAOYSA-N 320.263 2.842 30 1 DFEF C[C@@H]1C=C[C@@H](CO)c2c(O)c3c(c(O)c21)C(=O)C=CC3(C)C 28874238 OCTPKVWKIVNHLF-ZJUUUORDSA-N 300.354 2.877 30 1 DFEF Cc1ccc2nc(NC(=O)CCCCC(=O)NO)sc2c1 73155937 KRSJOUNCOKPLRQ-UHFFFAOYSA-N 307.375 2.609 30 1 DFEF C=C[C@]12CN(C)[C@@H]3C[C@]14c1ccccc1N[C@H]4[C@@H]1C[C@H]2[C@H]3CO1 70454050 CNWSBBUAKGYFRY-STXAGSQYSA-N 308.425 2.644 30 1 DFEF biogenic,in-vitro C=C1C(=O)O[C@H]2C[C@H](C)C(/C(O)=C\[C@H](C)OC(C)=O)=CC[C@H]12 238751521 MJFUAIDWAAKJCE-ADUBLKSASA-N 306.358 2.834 30 1 DFEF N#C[C@H](C(=O)O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc21 100785373 MPAKLVVWDVUEFG-GOEBONIOSA-N 306.321 2.541 30 1 DFEF NC(=S)N/N=C1\CC2(CCCCCC2)Oc2ccc(O)cc21 98082243 YJEMRRRBFMNSFI-QGOAFFKASA-N 319.430 2.805 30 1 DFEF COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccccc1 253637785 DCZXCMQWAVEQGA-RMHROSSESA-N 307.393 2.620 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(NN)c2ncccc12 587910969 BYNOBQIJCJIIPT-UHFFFAOYSA-N 324.771 2.977 30 1 DFEF O=C(C=C[C@H](O)Cc1ccc(O)cc1)CCc1ccc(O)cc1 2356578318 MTQJJHUHPBYQBX-IBGZPJMESA-N 312.365 2.759 30 1 DFEF COc1c(CC2=NO[S@](=O)N2)cc(Cl)c2ccccc12 34347641 ZHRKNKOPKDYXFF-HXUWFJFHSA-N 310.762 2.556 30 1 DFEF Cn1cc(/C=C2\CCc3ccccc3C2=O)cc1/C=C/C(=O)NO 40862483 NHSWXSIIRMRJSJ-RQADFKIXSA-N 322.364 2.756 30 1 DFEF C=C1[C@H](O)[C@@]23CC[C@H]4C(C)(C)[C@@H](O)[C@@H](O)C[C@@]4(C)[C@H]2CC[C@@H]1C3 85959835 RSUQJXHMFVYBBS-RUPWBREFSA-N 320.473 2.888 30 1 DFEF in-man CC(C)COCc1ccc([C@]2(CO)CO2)c(OC(=O)C(C)C)c1 238756761 FJXYDZIMINGLJK-SFHVURJKSA-N 322.401 2.638 30 1 DFEF CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(C#N)c2)C1(C)C 261118428 JDCPEMFDVNKJIM-WKILWMFISA-N 311.385 2.748 30 1 DFEF COc1ccc(Cl)cc1C#C/C(=C\Br)CO 587898915 PGMCFGJGMUXSBG-VQHVLOKHSA-N 301.567 2.971 30 1 DFEF CCn1ncc([N+](=O)[O-])c1C(=O)c1coc2cc(C#N)ccc12 587278954 XPMUBESRJIFRCQ-UHFFFAOYSA-N 310.269 2.660 30 1 DFEF COc1ccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)cc1 101466637 NFNBZWYHKFLQAP-HNNXBMFYSA-N 322.389 2.822 30 1 DFEF CC=C(C)C(=O)O[C@@H]1CC[C@]2(O)CC(=O)C(C)=C[C@@]2(C)[C@@H]1C 2356528550 ZAHFRYNALVXHDX-WCZJQEMASA-N 306.402 2.951 30 1 DFEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc(O)nc2ccccc12 2356585778 BONBGPPUNLJZDO-BXSJSEAGSA-N 310.397 2.870 30 1 DFEF Cn1nnc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1C(F)F 587128729 OOUSLQLYIMZYJJ-UHFFFAOYSA-N 308.679 2.821 30 1 DFEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(C(=O)O)n1 587903706 XLRXOFZTWCQFSM-UHFFFAOYSA-N 317.728 2.850 30 1 DFEF COc1cc(C=O)c(C#Cc2cc(Cl)ccc2OC)cn1 587908034 KNNZIRYQSRKDGQ-UHFFFAOYSA-N 301.729 2.965 30 1 DFEF FC(F)(F)c1ncc2nc(C=NOCc3ccccc3)nc-2[nH]1 587190824 SEMQLPGNWFIJDE-UHFFFAOYSA-N 321.262 2.874 30 1 DFEF Cc1c[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1ccccc1)C3=CC2=O 6069544 BXJADPXXGBUTFR-YJYMSZOUSA-N 304.349 2.817 30 1 DFEF CC(=CC=C[C@H](C)O)C(=O)C[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 2356754278 RNQRMJVOBFMAQT-IHETXDGRSA-N 308.418 2.538 30 1 DFEF CC(C)C[C@H](NC(=O)O[C@H](C)c1ccccc1)C(=O)NCC#N 82065053 KQCUKUGMPHEEHT-HIFRSBDPSA-N 317.389 2.528 30 1 DFEF Cc1ccccc1-c1cn(CCCCCCC(=O)NO)nn1 45371651 INCXVBPIBXZDLY-UHFFFAOYSA-N 302.378 2.709 30 1 DFEF COC1=C(c2ccccc2O)C(=O)C=C(c2ccc(O)cc2)C1=O 1857640848 WJJSLXMMRQLBPR-UHFFFAOYSA-N 322.316 2.691 30 1 DFEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1C[C@@H](O)[C@@H]2O 90650123 YMCWOAZGWMZGQT-AWCPPTIMSA-N 304.430 2.850 30 1 DFEF C=C([C@H](O)/C=C/C(C)=O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299851782 JSPRVNRJZLYISA-AVPKGLOKSA-N 304.430 2.728 30 1 DFEF CCOC(=O)c1nn(C)cc1C#Cc1cc(Cl)ccc1OC 587908829 DGDSGECXGIBINC-UHFFFAOYSA-N 318.760 2.659 30 1 DFEF CCCC[C@H](O)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 26481012 HGVOHUFCTWSRPA-NSHDSACASA-N 304.342 2.863 30 1 DFEF N#C[C@H](c1ccnc(NCCCN)n1)c1nc2ccccc2s1 140744220 WJCHYBADWFGZDG-LLVKDONJSA-N 324.413 2.502 30 1 DFEF CCN(CC)CC#CCCC(=O)[C@](O)(c1ccccc1)C1CC1 13825135 MUHZKILULQOFOK-FQEVSTJZSA-N 313.441 2.979 30 1 DFEF CCCCCCCCCCCC[C@@]1(O)[C@H](O)C(=O)C=C[C@H]1O 2356327918 LGOYOMBWODTOJH-KURKYZTESA-N 312.450 2.889 30 1 DFEF Cc1cnc(CNc2ccnc(-c3cccc(C#N)c3)n2)cn1 4265594 HSYHJFUKMPMLEU-UHFFFAOYSA-N 302.341 2.726 30 1 DFEF C=C1[C@H](O)[C@]23CC[C@H]4C(C)(C)C(=O)O[C@H](O)[C@]4(C)[C@H]2CC[C@@H]1C3 100782181 QINXJSIKYUBGSE-YIDULRFWSA-N 320.429 2.638 30 1 DFEF endogenous,in-man CC(=O)N1/C(=C2\C(=O)Nc3ccccc32)C(=O)c2ccccc21 101331932 BWCDBDQTFLQAGD-NXVVXOECSA-N 304.305 2.599 30 1 DFEF COC(=O)/N=C1\N[C@H](c2cc(Cl)cc(Cl)c2)CN1C 27712273 SMFYCQCKUMTFIJ-JTQLQIEISA-N 302.161 2.692 30 1 DFEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(O)cc2)s1 36185003 JIXGDWCMXQIUEK-SNVBAGLBSA-N 302.355 2.517 30 1 DFEF CCN(CC)C1=CC(=O)[C@H](C(=O)OC)[C@@H](c2ccccc2)C1 40937195 PVIWXJSWEVZCOB-NVXWUHKLSA-N 301.386 2.758 30 1 DFEF CN(C(=O)[C@]12C[C@@H]1/C(=N\O)c1ccccc1O2)c1ccccc1 100979458 OXCHNAWHIAXEFF-AOCWQQKFSA-N 308.337 2.679 30 1 DFEF C=CCn1cc2c3c(cccc31)[C@H]1C[C@H](C(=O)OC)CN(C)[C@@H]1C2 29486148 KPXSJGBSVOMSBS-YXJHDRRASA-N 324.424 2.960 30 1 DFEF C=C[C@@H](O)C#CC#CC[C@@H](O)[C@@H](CCCCCCC)OC(C)=O 85832057 PNELZYLPPYPWTP-GUDVDZBRSA-N 320.429 2.583 30 1 DFEF in-man COc1ccc(Cl)cc1C#Cc1cccc([C@@H](O)C(=O)O)c1 587904748 VZEKQCBOTYEQLC-MRXNPFEDSA-N 316.740 2.866 30 1 DFEF CC(C)C[C@H](NC(=O)[C@@H](CS)[C@@H](C)c1ccccc1)C(=O)O 13735626 ZMDNTXJUQVHZCU-QEJZJMRPSA-N 323.458 2.952 30 1 DFEF C/C(=N\NS(=O)(=O)c1ccccc1)c1nc2ccccc2o1 1911586905 UTHWDMXSXZADCF-GZTJUZNOSA-N 315.354 2.530 30 1 DFEF CC1=C(C)C(=O)/C(=C2\C=C(C(=O)Nc3cccc(C)c3)NN2)C=C1 104020036 FNLZEFHAYMGYCN-FOCLMDBBSA-N 321.380 2.655 30 3 DFEF COc1ccccc1[C@H]1NC(=S)NC2=C1C(=O)c1ccccc12 101466620 WVUBKHVDTRCIGW-MRXNPFEDSA-N 322.389 2.822 30 1 DFEF CCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@H]2OC(=O)[C@H]1CCCN1 2356573382 LOOAMPJDSIVZQC-SUMDDJOVSA-N 315.413 2.852 30 1 DFEF N#Cc1ccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1F 587143242 NQTFPAKQUPEDCJ-UHFFFAOYSA-N 308.272 2.572 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc2c(Cl)ncnn12 587912820 YVHZUVJRSWKUHR-UHFFFAOYSA-N 319.151 2.840 30 1 DFEF O=C1Nc2ccc(Cl)cc2[C@@](C#CCO)(C(F)(F)F)O1 13474516 XEWPIUVFTRLGMQ-NSHDSACASA-N 305.639 2.655 30 1 DFEF C=C1CCC=C(C(=O)O)C[C@H](OC(C)=O)CC(C)(C)C[C@H]1O 2356391354 VIGQBUBQFBUMBF-LSDHHAIUSA-N 310.390 2.837 30 1 DFEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=CC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 100200047 WKDIZCSRKTURDM-PKZSZHAESA-N 314.381 2.941 30 1 DFEF in-vitro Cc1ccc(/C=N\n2c(S)nnc2-c2cccnc2)s1 1240882 QWZADTPBTOHMHZ-NVNXTCNLSA-N 301.400 2.881 30 1 DFEF C[n+]1c2ccccc2c(N[C@@H](CS)C(=O)O)c2ccccc21 17193646 FKZAUIUUVKRKMS-ZDUSSCGKSA-O 313.402 2.612 30 1 DFEF CN(O)C(=O)c1cc2ccn(Cc3ccc(F)cc3F)c2cn1 3818595 QODSNKCCORKMJS-UHFFFAOYSA-N 317.295 2.824 30 1 DFEF COc1cc(O)c2c(c1O)CC(C)=CCC[C@]1(C)O[C@H]1C2=O 2356561816 GZXQQAXUUCDUEA-IRXDYDNUSA-N 304.342 2.729 30 1 DFEF COc1ccc(/C=C2\CC[C@@H](CCN3CCOCC3)C2=O)cc1 31840402 UZRMVCIBRDPSEB-WUVIJCSQSA-N 315.413 2.780 30 1 DFEF CC[C@@H]1S/C(=N/N=C(\C)COc2ccccc2)N(C)C1=O 95579737 TXWKURAYBKFASG-SPNMNHCUSA-N 305.403 2.781 30 1 DFEF Cc1cc(C#Cc2nc3ccc(CO)cc3[nH]2)ccc1[N+](=O)[O-] 587262736 WWVWQSIVLUKSQE-UHFFFAOYSA-N 307.309 2.672 30 1 DFEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1 4049586 GYFGQTPENUVZOU-AEFFLSMTSA-N 319.364 2.808 30 1 DFEF CC(C)(C)NC(=O)[C@]1(C)OC(O)=C(CCc2ccccc2)C1=O 100865559 VYZNRXORPKTBLT-GOSISDBHSA-N 317.385 2.662 30 1 DFEF COC1=CC(=O)C2=C(C1=O)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2 73257059 NIYYSRYLUXVAOB-MJXOLFLWSA-N 314.381 2.771 30 1 DFEF Cc1cc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)ccn1 148472685 KPJFTLPJNGGGAU-UHFFFAOYSA-N 301.353 2.532 30 1 DFEF N#Cc1ncc(-c2nc3c(Br)ccnc3[nH]2)s1 587020545 CJSDQJXHGFMSCV-UHFFFAOYSA-N 306.148 2.716 30 1 DFEF N#Cc1ccc(C(=O)/N=C2\N[C@]3(CCCCO3)CCS2)cc1 169316230 OSEKLDAARPKLBC-INIZCTEOSA-N 315.398 2.678 30 1 DFEF C[C@]12C=CC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 138614319 JCJRNURQXRSFJI-BMSLSITRSA-N 300.398 2.834 30 1 DFEF N#Cc1ccc(OCc2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1 587190467 LBNGXEVMLHYRSP-INIZCTEOSA-N 307.313 2.737 30 1 DFEF C#CCCOC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598788 VJPQIOBCXCDPCX-DLBZAZTESA-N 324.332 2.762 30 1 DFEF C=CCO[C@H](CCCCCC(=O)NO)C(=O)Nc1ccccc1 28956677 KPKWEJNZWZGOID-OAHLLOKOSA-N 320.389 2.652 30 1 DFEF in-vivo C=C1C(=O)[C@]2(C(=O)NCc3ccc(OC)cc3)CC[C@@H]1C2(C)C 101019662 SRODBCBRXPDNNV-KXBFYZLASA-N 313.397 2.873 30 1 DFEF C=C(CN1C(=O)O[C@H]2CC[C@@H](C(C)(C)C)C[C@H]21)S(C)(=O)=O 29333048 KIBUSLBKVADCAE-UPJWGTAASA-N 315.435 2.580 30 1 DFEF CCCc1c(O)ccc2c1O[C@]1(CSC[C@@H]1C#N)CC2=O 587494908 MJSDHPWIXPAFOB-QFYYESIMSA-N 303.383 2.935 30 1 DFEF CC1=CC(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C 587517589 QDTVHWNKLSQDIZ-LJQANCHMSA-N 311.381 2.688 30 1 DFEF N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(O)cc1 13680793 PDFPDVMIGJMOAQ-SWLSCSKDSA-N 304.415 2.930 30 1 DFEF COc1cc(C)cc(S(=O)(=O)c2cccc(F)c2C#N)c1 6521925 YZKZBQADTUZVGT-UHFFFAOYSA-N 305.330 2.847 30 1 DFEF CC(C)=CC(=O)CC(C)=CC[C@]1(CC(=O)O)CC(=O)CC[C@H]1O 2356347106 JKEZDMONZRHNLR-SJLPKXTDSA-N 322.401 2.823 30 1 DFEF COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1cccs1)CN32 101038396 BQXUWFSQKDGWLS-NAEUCOGISA-N 313.422 2.682 30 1 DFEF C=C1C(=O)O[C@@H]2C[C@H](C)C(C(O)=C[C@@H](C)OC(C)=O)=CC[C@@H]12 2356594928 MJFUAIDWAAKJCE-LHZUMISGSA-N 306.358 2.834 30 1 DFEF C=CC/N=C(\c1ccc(=O)n(CC=C)c1)c1ccc(OC)cc1O 45256473 NHNRAMJDPHZPJQ-FMQUCBEESA-N 324.380 2.772 30 1 DFEF C=C(C)CN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl 95565714 KMOLTUAVIKNTBH-AWEZNQCLSA-N 324.783 2.662 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C(=O)N2 587908925 MHUBDLIXQGJESS-UHFFFAOYSA-N 311.724 2.883 30 1 DFEF COc1cc2c3c(c1)O[C@H](c1ccc(C#CCO)cc1)[C@@H](C2)C3=O 587448215 ARWDDCPGMIZVNW-OXJNMPFZSA-N 320.344 2.528 30 1 DFEF COC(=O)[C@@H]1C(=O)C=C(NCc2ccc(Cl)cc2)C[C@@H]1C 100849154 HBNRNYKKSCKRIS-BONVTDFDSA-N 307.777 2.712 30 1 DFEF CC(C)=CCC[C@@H](C)C1=C(O)C(=O)C(C)=C(N(C)C=O)C1=O 2356787881 BSJYOPMFTBWPRT-LLVKDONJSA-N 305.374 2.695 30 1 DFEF NC(=S)N/N=C1\CCSc2c(OC(F)(F)F)cccc21 84727989 HDFQHGBWRKKQRH-FRKPEAEDSA-N 321.349 2.618 30 1 DFEF COc1cc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2cn1 587261925 KIPSGPSGZJPINM-UHFFFAOYSA-N 308.297 2.583 30 1 DFEF CCO/C=C(\C(C)=O)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443428 VHGCGTLQGZIGFY-KUNPWUCGSA-N 316.353 2.711 30 1 DFEF O=C1C=CC(=C(S)N2CCN(Cc3ccccc3)CC2)C=C1 104026059 KNCQZGYQVAGLMT-UHFFFAOYSA-N 312.438 2.641 30 3 DFEF CC#C[C@@H](CC(=O)O)c1ccc(Oc2nccnc2C#N)cc1 71331402 QPIICQXBXFBNLV-ZDUSSCGKSA-N 307.309 2.722 30 1 DFEF Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 40421847 MNTZTXLUYBQSMI-FMIVXFBMSA-N 321.380 2.877 30 1 DFEF N#Cc1c(-c2ccc(Br)cc2)nc(=S)[nH]c1NN 96932763 UDJHTSWQQZHVIB-UHFFFAOYSA-N 322.191 2.726 30 1 DFEF O=C(O)CCCCCO/N=C(\Cn1ccnc1)c1ccccc1 13738882 GXQPBOMRBMURRM-KNTRCKAVSA-N 315.373 2.949 30 1 DFEF CC1=C2OC3=C[C@@H]4CCCC[C@@H]4O[C@@H]3[C@@H]2C(=O)C(C)(C)C1=O 2356337452 VTIBBMCUVBSEMI-MEDZGJRSSA-N 302.370 2.926 30 1 DFEF [18F]CCOCCO/N=C1/C=C(C#Cc2ccccn2)CCC1 100103528 IKBQPNVYXHKVJS-IYFNJICDSA-N 301.352 2.902 30 1 DFEF CCc1cc(O)nc(SCc2nc3ccc(C#N)cc3[nH]2)n1 586967049 SJQMSOGCKFUUJJ-UHFFFAOYSA-N 311.370 2.785 30 1 DFEF C#COc1cc(N2C(=O)[C@@H]3CCCC[C@H]3[C@@H]2O)c(F)cc1Cl 169305856 FJTXOUOURYBNKV-FCHSOHFDSA-N 323.751 2.920 30 1 DFEF C/C(=N\NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccccn1 6299601 MXWJIUNQTNDDFG-LICLKQGHSA-N 315.358 2.700 30 1 DFEF CC[C@@H](C)/C(=N\OC)C(=O)NCCc1c[nH]c2ccccc12 28767276 JYUSRSHDAUEURP-SPYINAPQSA-N 301.390 2.875 30 1 DFEF COc1cc(O)c(C)c2c1C(=O)C(=Cc1ccc(O)c(O)c1)O2 2356523383 PTOZSWMIAUAQJP-UHFFFAOYSA-N 314.293 2.737 30 1 DFEF C=CCCCC=C[C@H](C#CC#C[C@@H](C=C)OC(C)=O)OC(C)=O 2356607154 BUMLZGQMIFTHPN-RTBURBONSA-N 314.381 2.955 30 1 DFEF CC1=C(OCCC[n+]2ccccc2)C(=O)c2ccccc2C1=O 95557852 HEJKLSHQVITEIF-UHFFFAOYSA-N 308.357 2.734 30 1 DFEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(CC)cc3[nH]2)C1=O 587038103 CSHGAEDSDIFBOO-ZDUSSCGKSA-N 315.398 2.918 30 1 DFEF C=C(C)[C@H]1Cc2c(cc(O)c3c(=O)c4cccc(O)c4[nH]c23)O1 14689106 YCCBQDLGMCWIQU-CYBMUJFWSA-N 309.321 2.972 30 1 DFEF biogenic,in-vitro CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(CCO)cc2)cc1 113410484 OISVGTZUJUDRCR-MRXNPFEDSA-N 321.420 2.688 30 1 DFEF CC(C)CNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21 82051234 YUFQSWDIQSOHMA-DGUWLTKGSA-N 321.461 2.759 30 1 DFEF C#C[C@]1(O)CO[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]21C 253851687 JXSFWBDECFNFEC-WAPOTWQKSA-N 312.409 2.904 30 1 DFEF CC(=O)O[C@H]1CCC2=CC(=O)C([C@H](C)C(=O)O)=C[C@]2(C)[C@H]1C 15054685 OEZLOMIMJAZQBV-RZLWBHRNSA-N 306.358 2.511 30 1 DFEF COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccsc1 253640350 YYARMPHGHWVBMX-OXUVZKGGSA-N 313.422 2.682 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c(OC)ncnc1OC 587903167 LKQFCURFKZVPCV-UHFFFAOYSA-N 304.733 2.556 30 1 DFEF C=CCN1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1 13492029 BQMRSJAKTBDNHB-UHFFFAOYSA-N 324.359 2.785 30 1 DFEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1 205045894 DLZJFUWJIGTHDZ-DOMZBBRYSA-N 309.373 2.980 30 1 DFEF O=C1C=C(NCCc2c[nH]c3ccccc23)C(=O)c2ncccc21 200519047 IPPALZLPTLYCDR-UHFFFAOYSA-N 317.348 2.658 30 1 DFEF C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4[C@@](C)(CO)C[C@@H](O)C[C@]43C)(C2)[C@@H]1O 2356536844 SLPJNFMUVKAIQK-HTFDEJJZSA-N 320.473 2.889 30 1 DFEF COC(=O)/C1=C\[C@H](OC(C)=O)C(C)(C)/C=C/C(=O)/C(C)=C\CC1 143594955 CLNDAYOHEVNSFF-ZRXPGUEWSA-N 320.385 2.909 30 1 DFEF CCN(CC)c1ccc(N=C2C=CC(=O)C=C2NC(C)=O)cc1 254046406 QEMWVIPKCBERGK-UHFFFAOYSA-N 311.385 2.764 30 3 DFEF CCOC(=O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1 299857009 DMVPQCWNNLBMED-YBEGLDIGSA-N 317.316 2.863 30 1 DFEF CCn1cc(N)c(=O)c(C#Cc2cc(Cl)ccc2OC)c1 587912926 RRKISKVDBWWCOV-UHFFFAOYSA-N 302.761 2.512 30 1 DFEF COc1cc2c3c(c1)O[C@H](COc1ccc(C#N)cc1)[C@@H](C2)C3=O 587430470 UBYQRGVQOOEWHS-NVXWUHKLSA-N 321.332 2.762 30 1 DFEF COC1=C(c2ccccc2O)C(=O)C=C(c2ccccc2)C1=O 1772657014 RXMHSLQCQYYUDN-UHFFFAOYSA-N 306.317 2.985 30 1 DFEF COC(=O)c1ccc(CNC2=CC(=O)c3ccccc3C2=O)cc1 103089061 ACWQDGXIYKBTDH-UHFFFAOYSA-N 321.332 2.526 30 1 DFEF C[C@]12CC[C@H]3[C@@H](C[C@H]4C5=CC(=O)CC[C@@]53C[C@H]4O)[C@@H]1CC[C@@H]2O 118920957 UUZZJVHPOGIHNG-ILSUSERNSA-N 316.441 2.850 30 1 DFEF C=C(CO)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)C(C)=CC 2356621276 UPSRXWDWIBMDPV-SJORKVTESA-N 316.353 2.749 30 1 DFEF Cc1ccc2c3c1C(=O)CC[C@](C)(O)[C@@H]3C(=O)C(C(C)(C)O)=C2 2356678449 HEGKIUDHOSDXSK-LPHOPBHVSA-N 314.381 2.543 30 1 DFEF C[C@@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1 224888402 PFFIEMXZEROLOA-GFCCVEGCSA-N 319.368 2.722 30 1 DFEF CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)CO)cc2)cc1 113413836 UXUWBLVQXHBBIA-OAHLLOKOSA-N 323.392 2.655 30 1 DFEF Nc1ccc(CN2C(=O)CS/C2=N\N=C2CCCC2)cc1 653874643 WDDIZBPEQFOKIC-SDXDJHTJSA-N 302.403 2.630 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc2nc(O)oc2c1 587910032 HYBBLFSGYQFMTQ-UHFFFAOYSA-N 300.701 2.990 30 1 DFEF COc1cccc(Oc2ncc(C#C[C@@H](C)NC(C)=O)s2)c1 36185007 VGHBAXJSHXNMAW-LLVKDONJSA-N 316.382 2.820 30 1 DFEF CC(C)c1ccc(N/C(=N/C#N)NCCCn2ccnc2)cc1 45245184 DVRZIQAIMUYGGX-UHFFFAOYSA-N 310.405 2.935 30 1 DFEF CC#CC#C/C=C1/C=C[C@]2(C[C@@H](OC(=O)CC(C)C)CO2)O1 238765680 BNSCLXCFIRYOIH-QEZYIGEASA-N 300.354 2.558 30 1 DFEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O 257603521 WKDIZCSRKTURDM-MMGRNDMVSA-N 314.381 2.941 30 1 DFEF endogenous,in-man COc1nc2c3c(ccc2c(OC)c1C[C@@H]1OC1(C)C)OCO3 5114531 QOTWJEWVWRAEQQ-LBPRGKRZSA-N 317.341 2.701 30 1 DFEF biogenic,in-vitro COCCN1C(=O)N[C@@H](CCc2ccccc2)C(C(C)=O)=C1C 8682081 GTCHLAULSULEGO-INIZCTEOSA-N 316.401 2.522 30 3 DFEF COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccccc1)C2=O 28522006 ZWNVODQVXCRNRF-UHFFFAOYSA-N 313.334 2.910 30 1 DFEF CC#C[C@@]1(O)C[C@@H](O)[C@@]2(CC)c3ccc(O)cc3CC[C@@H]2C1 40379709 MOCTXVIWIDNVDO-DQEVTTJGSA-N 300.398 2.512 30 1 DFEF CCCCCCCCCC/C=C\[C@H](O)CC[C@@H](O)[C@H](N)CO 96085618 QSBHSPFCUOHNKQ-AMZBRUSGSA-N 315.498 2.895 30 1 DFEF in-vitro N#Cc1nc(Cl)cc2nc(Cc3csc4nccn34)[nH]c12 587040466 NKAAZXMOAYTRBI-UHFFFAOYSA-N 314.761 2.783 30 1 DFEF C=CCNC(=O)[C@@H]1C=C(OC)C(=O)C[C@H](c2ccccc2)[C@@H]1C 169339331 JVYDUAQSRZLVCG-CWRNSKLLSA-N 313.397 2.828 30 1 DFEF CC1=CC(=O)/C(=C2/C=C(C(=O)Nc3cc(C)ccc3C)NN2)C=C1 104027894 CROWBXSDHSXHDP-PEZBUJJGSA-N 321.380 2.573 30 3 DFEF COCc1cc2c3c(c(N)c(Cl)c(N)c3n1)N(C)[C@@H]2S 2356789971 DYNKUKUXNVXXGA-CYBMUJFWSA-N 310.810 2.577 30 1 DFEF N=C(N)N/N=C\c1ccccc1OCc1ccccc1Cl 35731296 FHFNQFCQKKPWKZ-OCKHKDLRSA-N 302.765 2.736 30 1 DFEF C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(C#N)ccc2Cl)CO1 147751710 VYBHHQLXMCSOPJ-ZSGNIPIJSA-N 321.833 2.893 30 1 DFEF CCn1cc(C#Cc2cc(Cl)ccc2OC)c(CNC)n1 587909276 NRFULXAGVIYQJG-UHFFFAOYSA-N 303.793 2.684 30 1 DFEF Cc1cccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c12 587261515 CPNRLUAIZNABMS-UHFFFAOYSA-N 323.308 2.928 30 1 DFEF N#C[C@H](C(=O)O)[C@H]1C(=O)N(Cc2ccc(F)cc2)c2ccccc21 13494097 BCEXTINXRJCDKM-HOCLYGCPSA-N 324.311 2.680 30 1 DFEF C#Cc1cc(CO)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144917221 IDLLPLLKXNSVRF-MRXNPFEDSA-N 304.267 2.939 30 1 DFEF C=C1CC[C@H](C(=C)C(=O)O)CC=C(C)[C@H](OC(C)=O)CC1=O 2356527972 MVYLZGKQJCLZFA-GOEBONIOSA-N 306.358 2.821 30 1 DFEF Cc1ccc(NC(=O)/N=C2\N=C(O)[C@H]3CCCN23)cc1Cl 84614993 YTHDYZPPADAUTG-LLVKDONJSA-N 306.753 2.971 30 1 DFEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(C)c(C)c3[nH]2)C1=O 587039777 UUONQDDYMSONAI-LBPRGKRZSA-N 315.398 2.972 30 1 DFEF O=C1C=CC=C/C1=C\N[C@H]1CCCC[C@@H]1N/C=C1\C=CC=CC1=O 104006146 UMFKWWUWHPZNCF-URISWADMSA-N 322.408 2.635 30 3 DFEF COC(=O)CN1C(=O)c2cccc3cc(N=[N+]=[N-])cc(c23)C1=O 26469117 OZSHHPCNJSASRP-UHFFFAOYSA-N 310.269 2.551 30 1 DFEF N[C@@H](CS)CNc1ccc(Oc2ccc(C(=O)O)cc2)cc1 28766005 KTMPZWPRZWJKJB-GFCCVEGCSA-N 318.398 2.846 30 1 DFEF O=C1C=CN(C(=O)Oc2ccccc2)[C@H](c2ccccc2)[C@H]1O 96938195 NGKWWGNAQNRSKH-SJORKVTESA-N 309.321 2.686 30 1 DFEF CCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cn1 587907602 CSAYGIGLOLLQME-UHFFFAOYSA-N 314.772 2.893 30 1 DFEF C=CC[C@@]1(CNC(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1 587387688 RUTWPKZVDKWSPL-KRWDZBQOSA-N 318.373 2.603 30 1 DFEF O=[N+]([O-])c1ccc(NC[C@H](O)CON=C(C2CC2)C2CC2)cc1 11422342 OLEJEALYPUAWNW-HNNXBMFYSA-N 319.361 2.560 30 1 DFEF C[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1 29411526 UAXXXQMXYVULOH-UHFFFAOYSA-O 301.819 2.750 30 1 DFEF CC[C@H](O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]2O[C@H]2[C@H]1C=CCCCCC(=O)O 2356791383 GPMZZMPGGQCIEV-WAQVRJJUSA-N 308.418 2.998 30 1 DFEF Cc1ccc(C(=O)NC[C@H](C)/N=C/c2ccccc2O)c(O)c1 49068967 UGQHZENAUKXPBB-MDBUFAAASA-N 312.369 2.644 30 1 DFEF COC[C@H](C)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1 40424844 QFRGWKAILYTQFP-LBPRGKRZSA-N 307.357 2.715 30 1 DFEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](/C=N/N(C)C)N1 587755474 OUKIQWSAQRBFCG-YVPOMQJGSA-N 314.202 2.711 30 1 DFEF CCc1nn(CCO)c(CC)c1Oc1cc(F)cc(C#N)c1 1912270 SVTFKLREEGKUHR-UHFFFAOYSA-N 303.337 2.803 30 1 DFEF N#Cc1ccccc1-c1ccc2ncnc(N3CCNCC3)c2c1 4267153 GPKRCQNRJUNKSB-UHFFFAOYSA-N 315.380 2.578 30 1 DFEF 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587965947 QUJGPPVYWUJKEC-SREVYHEPSA-N 312.354 2.552 30 1 DFEF Cc1ccc(CCc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1N 587251048 XGXTUXPCYPVKGF-UHFFFAOYSA-N 301.353 2.982 30 1 DFEF O=C1N[C@H](C(=O)O)CSCCCCCCCC[C@H]1CS 13834125 QUJBSFHTAGTYEJ-RYUDHWBXSA-N 319.492 2.579 30 1 DFEF C#Cc1c(C)c(O)cc2c1CC[C@H]1C(C)(C)[C@H](O)[C@@H](O)C[C@]21C 2356424587 WRVSHERAFXPQGB-PNYFIKQUSA-N 314.425 2.654 30 1 DFEF COc1ccc(-c2cc(C[C@@H]3CO3)ccc2O)cc1C[C@H]1CO1 84618488 RZSVCGNVOPKXEE-CVEARBPZSA-N 312.365 2.950 30 1 DFEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C=CO[C@H]1CC 587477192 DPENBPOZWGEKFO-WMZOPIPTSA-N 316.353 2.940 30 1 DFEF CCOc1n[nH]c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1Cl 587064474 BCYMWGFVLQCSTI-UHFFFAOYSA-N 312.720 2.748 30 1 DFEF CC(=O)CCC=C(C)C=CC1=C(C)C(=O)C[C@H](O)[C@]1(C)C(=O)O 2356468770 PXXHDUBRLSPXSM-FUHWJXTLSA-N 320.385 2.599 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3C[C@@H]4[C@@H]2CC[C@@H]4C3)cc1 6005823 KGDFSOFNEIUXNM-XGBLXNNDSA-N 304.415 2.695 30 1 DFEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCS)[C@H]3C[C@@H]12 82051922 YWDSNJWQRPFWFQ-OWVAZHOYSA-N 309.475 2.820 30 1 DFEF C=C1C(=O)C[C@H]2C[C@H]3O[C@]3(C)CC[C@@H]3O[C@H]3C[C@@H](O)[C@H]1C2(C)C 95486364 NFQDTLZYFJOBFP-NJCZZWRSSA-N 320.429 2.634 30 1 DFEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cncc(C(N)=O)c1C 587908490 YBGXGJSVVYNZBF-UHFFFAOYSA-N 300.745 2.551 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cncc(C(=O)N(C)C)c1 587908357 RIESRZGCGAFATQ-UHFFFAOYSA-N 314.772 2.845 30 1 DFEF O=C(O)c1cn(CC#Cc2ccccc2)c2c(F)cccc2c1=O 71341778 VATJWIZNEYLNPJ-UHFFFAOYSA-N 321.307 2.891 30 1 DFEF CCNC(=O)/N=c1/[nH]c2ccc(-c3cccc(C#N)c3)cc2[nH]1 95604482 VTXUUBIBZWIWAY-UHFFFAOYSA-N 305.341 2.665 30 1 DFEF COc1ccc(C=O)c(-c2nc3c(C#N)cccc3[nH]2)c1OC 587786687 ORECOAIGONZTQA-UHFFFAOYSA-N 307.309 2.931 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(F)c(C(=O)O)c1 587917269 FBZZWLDJWATDIH-UHFFFAOYSA-N 305.692 2.981 30 1 DFEF N#Cc1ncc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)s1 587020927 DGPWLWPKWXREHR-UHFFFAOYSA-N 306.253 2.880 30 1 DFEF Cc1nn(C)cc1[C@]1(CC#N)NCCc2c1sc(C)c2C 963012705 QNTMHBQOQFEDHY-INIZCTEOSA-N 300.431 2.710 30 1 DFEF N#Cc1c(N)nc2c(c1-c1cccc([N+](=O)[O-])c1)C(=O)CCC2 28871872 NKZTZTSNPRTWAO-UHFFFAOYSA-N 308.297 2.630 30 1 DFEF Cc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1)C(=O)N2C 40404415 NUCITRGVIMAARM-CYVLTUHYSA-N 324.409 2.662 30 1 DFEF N=C(N)N/N=C/C1=C(Oc2ccccc2)c2ccccc2CC1 40861658 QBFQCTGYUBNAND-CIAFOILYSA-N 306.369 2.892 30 1 DFEF C[C@@H]1N(C)C=CC(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517078 GNRVCCXBXZPZQH-HXPMCKFVSA-N 311.381 2.686 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)ccc1OC 587901129 WITOIIQAXMNBMC-UHFFFAOYSA-N 315.756 2.856 30 1 DFEF C=C1[C@H](O)[C@]23CC[C@@H]4C(C)(C)C(=O)O[C@H](O)[C@]4(C)[C@H]2CC[C@@H]1C3 100782185 QINXJSIKYUBGSE-JRWUXADWSA-N 320.429 2.638 30 1 DFEF endogenous,in-man Cc1ncccc1C#Cc1cc(Cl)ccc1OCC(=O)O 73196595 NFUCTZFQQBTDRX-UHFFFAOYSA-N 301.729 2.907 30 1 DFEF C=CC(C)(C)c1[nH]c2ccccc2c1C=C1[C@H](O)NC(=C)[C@@H]1O 2356338443 XLBAKYACNPGCSW-WMZOPIPTSA-N 310.397 2.811 30 1 DFEF CC(=O)O[C@H](C(=O)C=C(C)CCCC1=CC(=O)OC1)C(C)C 2356451737 PZQFQAIOCONHRH-KRWDZBQOSA-N 308.374 2.743 30 1 DFEF COC(=O)c1sc2cc(C#Cc3ccccc3N)cnc2c1N 66077090 WWSDUYJPWSCMJU-UHFFFAOYSA-N 323.377 2.647 30 1 DFEF O=C1C=C(NCc2cccnc2)C=C/C1=C1/Nc2ccccc2O1 135774946 MFQUQCBSPOUZSB-XDJHFCHBSA-N 317.348 2.910 30 3 DFEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C=CO[C@H]1CC 587477190 DPENBPOZWGEKFO-FUHWJXTLSA-N 316.353 2.940 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc3ccc(C#N)cn13)O2 587393544 ISFJOGIFROBZKL-INIZCTEOSA-N 318.336 2.803 30 1 DFEF COC(=O)[C@@H](C#N)[C@]1(C)NCCc2c(Cl)cc(Cl)cc21 963120586 KUPHPXUCTKVTHZ-BXUZGUMPSA-N 313.184 2.667 30 1 DFEF CN(C)CC#C[C@H](CO)[C@@](O)(c1ccccc1)C1CCCCC1 13825216 JYAAXKZKEVIAIV-WOJBJXKFSA-N 315.457 2.628 30 1 DFEF CCN(C)/C(=N\C#N)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21 40631842 CCYYBMXSUZQAOF-SDXDJHTJSA-N 314.345 2.980 30 1 DFEF C[C@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)c1ccccc1 13806457 IQZAVINXCHHEGZ-CCTGVCNWSA-N 317.348 2.739 30 1 DFEF O=C(O)CCCCCO/N=C(/c1ccccc1)c1cncnc1 13759479 MAMGSMDPBKTNTA-JZJYNLBNSA-N 313.357 2.891 30 1 DFEF C=C1[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]13C(=O)[C@H]4[C@H](C[C@H]12)[C@]4(C)C3=O 101079010 YHFMNHWCXYOMKE-WSVJIQKKSA-N 300.398 2.524 30 1 DFEF C/C(=N/NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccccn1 84653212 NPHJRKXEZJAUIL-YVLHZVERSA-N 315.358 2.700 30 1 DFEF N#Cc1c(F)ccc(CNc2ncccc2-c2ncccn2)c1O 621430170 GZMVQWSYCKYNGG-UHFFFAOYSA-N 321.315 2.867 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn(CCCC(=O)O)c1 587909411 RATVQTDHMCOPBW-UHFFFAOYSA-N 318.760 2.810 30 1 DFEF C=C1[C@H](O)[C@@]23CC[C@H]4C(C)(C)C(=O)O[C@H](O)[C@]4(C)[C@H]2CC[C@@H]1C3 15105585 QINXJSIKYUBGSE-WJABHPFUSA-N 320.429 2.638 30 1 DFEF endogenous,in-man CC(C)(C)OC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1 1647313 VUGKHKLRFNGSCU-UHFFFAOYSA-N 313.353 2.688 30 1 DFEF C=C1C[C@H](OCC(C)C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12 238758522 XFXXIJNBGUYOSB-UXJCHEOYSA-N 318.413 2.639 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H](O)OC2=O 587907066 DGFUDAVOXZGWTM-KRWDZBQOSA-N 314.724 2.910 30 1 DFEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(N)=O)cc2[nH]1 587191850 SOPZUJUSDZDVTQ-JTQLQIEISA-N 306.325 2.673 30 1 DFEF CC(=O)C[C@@]1(O)C(=O)C(C)=C2OC[C@@H](C)c3ccc(C)c1c32 14439248 UTWJVJSYBONGHX-MGNBDDOMSA-N 300.354 2.609 30 1 DFEF biogenic,in-vitro CC#CCOc1ccc(S(=O)(=O)[C@H]2CC[C@@H](S)C2)cc1 28979392 MGTOBLJTRIDRIH-HIFRSBDPSA-N 310.440 2.713 30 1 DFEF CC1=C2OC(C)(C)c3cc4c(c(c32)C(=O)C1=O)[C@@](C)(O)C=CO4 28973164 VMMFPHJFSTXENR-SFHVURJKSA-N 312.321 2.562 30 1 DFEF C=C[C@]1(CO)C=C2[C@H](O)C[C@@H]3C(=C)C[C@H](O)C[C@]3(C)[C@H]2CC1 2356574160 PHGNYTAZKMMHLI-HJODOSNWSA-N 304.430 2.586 30 1 DFEF Cc1ccc(C(=O)NC(C)C)cc1C#Cc1cnc2ccnn2c1 95590908 LIGJIQAEZFSGOU-UHFFFAOYSA-N 318.380 2.576 30 1 DFEF CCOC(=O)c1c[nH]nc1C#Cc1cc(Cl)ccc1OC 587912601 STBJGTJXFKFWFL-UHFFFAOYSA-N 304.733 2.648 30 1 DFEF CN1C2=C(C(=O)Nc3ccccc3)C(=O)CCN2c2ccccc21 13740049 RZUALLYTNBDUFR-UHFFFAOYSA-N 319.364 2.766 30 1 DFEF CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2ccncc2)s1 1348945 QJPGLDSJPWXMTG-UHFFFAOYSA-N 321.365 2.748 30 3 DFEF C[C@H](/N=C1\C=C(O)c2ncccc2C1=O)[C@@H](O)c1ccccc1 100897901 HGDUFNXXQSQYHL-DFYNRFHESA-N 308.337 2.740 30 1 DFEF CC[C@@]12CCc3[nH]c4ccccc4c3CCN(C1)C(=O)[C@@H]1O[C@H]12 2356474254 KCNMKDKKCHODFE-ZHALLVOQSA-N 310.397 2.663 30 1 DFEF CC[C@@H](C)[C@H](NC[C@@H](N)CS)C(=O)Nc1ccc(C)cc1C 36330456 FSJQMWZVPBKYOL-XPKDYRNWSA-N 323.506 2.503 30 1 DFEF CC(=O)c1sc(N/N=C/c2cccc3c2OCO3)nc1C 96937530 VIVKMRRNLSXCDL-GIDUJCDVSA-N 303.343 2.829 30 1 DFEF N#Cc1cc2nc(-c3n[nH]c4c(F)cccc34)[nH]c2cc1C#N 587176820 UDACSCYTSMNKHO-UHFFFAOYSA-N 302.272 2.989 30 1 DFEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C=CO[C@@H]1C 587476421 CCVDZHHJQWIXGO-QGHHPUGFSA-N 302.326 2.550 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cncc(S(C)(=O)=O)c1 587918009 XIZARUZOFOJUIT-UHFFFAOYSA-N 321.785 2.547 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(C)nc1O 587903594 USJKMNPJNNEEDZ-UHFFFAOYSA-N 317.728 2.856 30 1 DFEF C=CCN1C(=O)c2cccn2S(=O)(=O)c2cc(Cl)ccc21 5852455 BZRSOUDJMBAFMA-UHFFFAOYSA-N 322.773 2.525 30 1 DFEF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccccc1 169350457 DCZXCMQWAVEQGA-VGBSINPRSA-N 307.393 2.620 30 1 DFEF N#[N+]CC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 6096491 VLIGBVLLNSWVMI-INIZCTEOSA-O 324.360 2.946 30 1 DFEF in-vivo C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCC1CCCCC1 2356322365 VNTSFGFOBBPENU-ULQDDVLXSA-N 321.534 2.927 30 1 DFEF O=[S@@]1NC(Cc2coc3c(Cl)cc(Cl)cc23)=NO1 34371914 YHJJFMHXDORUKF-GOSISDBHSA-N 305.142 2.794 30 1 DFEF CCOC(=O)c1c(C)nc(O)c(C#N)c1-c1ccc(OC)cc1 653857006 IWDMCANAYYVVFZ-UHFFFAOYSA-N 312.325 2.820 30 1 DFEF CCO/C=C(\C(C)=O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587401746 XRFVRIZTRFSGPT-JZUUQJBKSA-N 303.358 2.811 30 1 DFEF N#Cc1cc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2cc1C#N 586901990 JVAPPYMGLOWBLI-WMLDXEAASA-N 300.321 2.875 30 1 DFEF C[C@]12CC[C@@H]3C(=CC=C(O)C(=O)O)C(=O)CC[C@H]3[C@H]1CCC2=O 2356644525 JRZZGZUMLBSRII-ZJONYGFMSA-N 318.369 2.814 30 1 DFEF CC(=Nc1ccccc1N)c1c(O)n(C)c2ccccc2c1=O 2356823933 GQGKNWFXLSFMEJ-UHFFFAOYSA-N 307.353 2.967 30 1 DFEF C=C1CC/C=C(\C(=O)O)C[C@@H](OC(C)=O)CC(C)(C)C[C@H]1O 238738279 VIGQBUBQFBUMBF-KWLXYHDNSA-N 310.390 2.837 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nn[nH]n2)c1 587905161 NLJKMZJLBQLVCP-UHFFFAOYSA-N 310.744 2.929 30 1 DFEF C[C@H]1CCc2sc(-c3nc4nc(C#N)c(C#N)[nH]c-4n3)cc2C1 587032802 BAZIIIQJZNKBET-QMMMGPOBSA-N 320.381 2.901 30 1 DFEF C/N=c1\scc(-c2cccs2)n1N/C=C1\C=CC=CC1=O 13120337 LBERBGODSVSDOD-IDGWLOPVSA-N 315.423 2.931 30 1 DFEF O[C@]1(c2ccccc2)C/C(=N\n2cnnc2)C=C1c1ccccc1 4144203 YXEFFTPLRANPIN-WDUNQMNWSA-N 316.364 2.857 30 3 DFEF CCCCCCCCc1ccc(NCC(N)(CO)CO)cc1 114100923 JRWLGMLYNAZXBZ-UHFFFAOYSA-N 308.466 2.684 30 1 DFEF CC(=O)c1cc(C/C=C(/C)CO)c(O)c(C[C@@H]2OC2(C)C)c1 238767523 QGKOWYUDIIPVQR-XKGFZTIGSA-N 304.386 2.796 30 1 DFEF OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@H]1OCc1ccccc1 253979365 NDTLZWYYUXUOQG-NJYVYQBISA-N 320.388 2.939 30 1 DFEF N#Cc1cccc2[nH]c(-c3cccnc3SCC(=O)O)nc12 586968040 JLTGHHZPDDHOMV-UHFFFAOYSA-N 310.338 2.673 30 1 DFEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(O)cc1)[C@@H](C2)C3=O 587427063 GRYCLJNUIXHGTJ-KXBFYZLASA-N 321.332 2.957 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc2nccnc2c1C=O 587910229 PXPMCZXABBBHRL-UHFFFAOYSA-N 323.739 2.899 30 1 DFEF CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](Cn3ccnc3)[C@@H]2CC1 1857626937 YDUSSERGUGNXIE-YXISZKLHSA-N 316.401 2.719 30 1 DFEF O=C(Cc1ccccc1)Nc1ccc2oc(C(=O)NO)cc2c1 38355650 ANDDWVJZDOSCEP-UHFFFAOYSA-N 310.309 2.733 30 1 DFEF COc1cc(/C=N/n2sc3ccccc3c2=O)ccc1O 40380175 OLUNEKSRCLWFSL-CXUHLZMHSA-N 300.339 2.659 30 1 DFEF N#Cc1csc(C(=O)Nc2cncc(Oc3cncnc3)c2)c1 96175667 IBXCDDUIZPEBSS-UHFFFAOYSA-N 323.337 2.849 30 1 DFEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(=N)N)cc2[nH]1 587191832 SHGHUPUJIXWPGB-JTQLQIEISA-N 305.341 2.859 30 1 DFEF N#Cc1ncc(-c2nc3ccc(Br)nc3[nH]2)s1 587021846 SDGOBNQAXBAKDT-UHFFFAOYSA-N 306.148 2.716 30 1 DFEF N#Cc1nc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2nc1C#N 586890338 OFYDHDIICJGGAD-NOTQWWDFSA-N 304.357 2.564 30 1 DFEF CC(C)(CC#N)N=c1nc(-c2ccncc2)[nH]c2cnccc12 1857551315 JTPSWFVPTPXJQK-UHFFFAOYSA-N 304.357 2.613 30 1 DFEF CC1=C2OC3=C[C@@H]4CCCC[C@@H]4O[C@H]3[C@H]2C(=O)C(C)(C)C1=O 2356337454 VTIBBMCUVBSEMI-TZQJONAQSA-N 302.370 2.926 30 1 DFEF O=C(CCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2)NO 66156507 BKBWVGYLVWDHMZ-UHFFFAOYSA-N 322.449 2.917 30 1 DFEF CC(=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)N1CCN(c2ccccn2)CC1 2356734310 FICVESBZWGMBSB-KDOFPFPSSA-N 311.429 2.723 30 1 DFEF CC=CC=CC(=O)c1cc2c(c(C)c1O)C(=O)C(OC)=CC2=O 2356844796 NZIFVIRHOWRQJX-UHFFFAOYSA-N 312.321 2.925 30 1 DFEF C[C@@]12[C@H](O)CC[C@@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1C[C@H]2O 2356808927 ALIYDBHAYMSEHU-QMGHHKNQSA-N 304.430 2.850 30 1 DFEF CCOc1nn(-c2ccccc2)c(O)c1/C=N/Cc1ccncc1 96900372 OYMHRDCOELWYHM-DEDYPNTBSA-N 322.368 2.991 30 1 DFEF Cc1cc(C#Cc2nc3cnc(Cl)[nH]c-3n2)ccc1[N+](=O)[O-] 587262350 PVGAMJOENFWKLO-UHFFFAOYSA-N 313.704 2.574 30 1 DFEF CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](O)C[C@H](C)[C@H]2[C@]1(C)C(=O)C=CO 2356722860 RQTOOVRGXPIEGF-OAZQVCGISA-N 322.445 2.860 30 1 DFEF C/C(=N/N=C1/SCC(=O)N1Cc1ccccc1)c1cccnc1 299825645 ZNZBXKYPCFLUOD-XCLUFWTJSA-N 324.409 2.937 30 1 DFEF N#Cc1nc2nc([C@@H]3SCCc4sccc43)[nH]c2nc1C#N 587037738 XYWYJUQHQXTLFO-LLVKDONJSA-N 324.394 2.536 30 1 DFEF CN(C)C1CSC(C#N)(c2cccc([N+](=O)[O-])c2)SC1 103189909 QVKKKYLCYKPIKA-UHFFFAOYSA-N 309.416 2.681 30 1 DFEF CCCCC[C@H](O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 26486536 SBOTWBJCFPXMAM-LBPRGKRZSA-N 318.369 2.950 30 1 DFEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](OC(C)=O)[C@@](C)(O)[C@@H]2C1 34721821 POZYOVPQCDLBIQ-BJMQQELFSA-N 310.390 2.526 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)nc1C(N)=O 587903799 ZKMJKWNYWBSECE-UHFFFAOYSA-N 321.163 2.896 30 1 DFEF CC#CC(=O)N1CCC[C@H](C(=O)c2ccc(SC)cc2)C1 12725778 OOPPPDYOGGDBDU-AWEZNQCLSA-N 301.411 2.853 30 3 DFEF Cc1ccc(C(=O)NO)cc1NC(=O)c1ccc2ccccc2n1 653841679 WKRWYFJYXXBWLI-UHFFFAOYSA-N 321.336 2.915 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc2c1NC(=O)C2=O 587911371 QUCKGLBESIAVBG-UHFFFAOYSA-N 311.724 2.883 30 1 DFEF COC(=O)N1CC[C@](O)(C#Cc2cccc(C)c2)[C@H]2CCC[C@H]21 103273426 CZYSQPHLQGQERK-YQVWRLOYSA-N 313.397 2.718 30 1 DFEF COC(=O)[C@@H]1C(O)=C(/C=N/c2ccccc2)C(=O)CC1(C)C 101474894 AQAVJHNGHXKPGN-XKYMITNMSA-N 301.342 2.989 30 1 DFEF CC1=CC(=O)C[C@](C)(C(F)(F)F)[C@@]1(O)/C=C/C(C)=C\C(=O)O 26672028 YTKWREVWVRILSP-CJDFOAMISA-N 318.291 2.792 30 1 DFEF O=C(NO)c1ccc2c(c1)CCN(C(=O)C1CCCCCC1)C2 96933604 FCXSSUYDHIGTNN-UHFFFAOYSA-N 316.401 2.661 30 1 DFEF COc1cc(C#Cc2cc(Cl)ccc2OC)nc(OC)n1 587910524 FZQCBFOXWKPABH-UHFFFAOYSA-N 304.733 2.556 30 1 DFEF CCCCCCC#C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1 17611580 NIKAMBWYHURJTP-FGTMMUONSA-N 322.401 2.779 30 1 DFEF N#C[C@@H]1C(=N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 169688960 IBAVLHUMSVYBQC-ZUZCIYMTSA-N 310.309 2.653 30 1 DFEF C=C1CC[C@@H]2[C@H](c3c(C)c(O)c4c(c31)C(=O)C(O)(O)C4)C2(C)C 2356424492 PZUUDAZXGITTCS-IAQYHMDHSA-N 314.381 2.667 30 1 DFEF C=CC(C)(C)n1cc(C[C@H](NC(C)=O)C(=O)O)c2ccccc21 2356324824 LLVOASVXELWNBZ-HNNXBMFYSA-N 314.385 2.694 30 1 DFEF CC1=C2CC[C@@]34C[C@@H](CC[C@@H]3[C@]2(C)CCC1=O)[C@](O)(CO)C4 13335748 CBPWJAQCXCEEKA-QSGLGXSPSA-N 304.430 2.996 30 1 DFEF biogenic COc1cc(/C=C(/C)C(=O)c2c(O)cc(O)cc2O)ccc1O 238742887 MBDHLQKZIVIDEY-UITAMQMPSA-N 316.309 2.804 30 1 DFEF CCn1ncc(C#Cc2cc(Cl)ccc2OC)c1C(=O)O 587902675 LCLJAWRTQVJQCE-UHFFFAOYSA-N 304.733 2.663 30 1 DFEF CCCCC#C[C@@H]1C=C[C@H](Oc2ccc(OC)cc2)[C@H](CO)O1 7992604 YAQZTGRPZRYSJL-NEWSRXKRSA-N 316.397 2.952 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2[C@H](O)[C@H]1NC(=O)c1ccccc1 29395691 RJDKJKROWHBRCO-DLBZAZTESA-N 322.364 2.561 30 1 DFEF C=C[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)CCC[C@@]2(C)[C@@H]13 2356594567 DTNAVVKBJYWEIO-DETOBHCWSA-N 300.354 2.702 30 1 DFEF C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4C(C)(C)[C@H](O)[C@@H](O)C[C@]43C)(C2)[C@H]1O 238763943 RSUQJXHMFVYBBS-AYLCPGAOSA-N 320.473 2.888 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)NO)cc1 587905956 OBSHZOCNCALUBB-UHFFFAOYSA-N 315.756 2.796 30 1 DFEF CCCCCCCC(=O)NCCCc1nc2ncc[nH]c-2n1 587228289 MNZMGIHZWNZPQH-UHFFFAOYSA-N 303.410 2.714 30 1 DFEF N#Cc1cccc(-c2ccc3ncnc(N4CCNCC4)c3c2)c1 4265334 CFXPXCBDDFKIEU-UHFFFAOYSA-N 315.380 2.578 30 1 DFEF CCCCCCCCC/C=C\CCC[C@H](O)[C@@H](O)[C@@H](N)CO 100298800 CQKNELOTFUSOTP-BOHKYJLESA-N 315.498 2.895 30 1 DFEF COc1ccc(/C=N\Nc2nnc(-c3ccccc3)c(O)n2)cc1 33403397 RZSLZEADLGKCBD-WQRHYEAKSA-N 321.340 2.699 30 1 DFEF C#COc1cc(N2C(=O)[C@@H]3CCCC[C@@H]3[C@H]2O)c(F)cc1Cl 299846065 FJTXOUOURYBNKV-FEUHOPSXSA-N 323.751 2.920 30 1 DFEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(O)cc1)[C@@H](C2)C3=O 587427062 GRYCLJNUIXHGTJ-HNAYVOBHSA-N 321.332 2.957 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn([C@@H]2CCOC2)c1 587909030 IQEOENYYBVKZLU-OAHLLOKOSA-N 302.761 2.906 30 1 DFEF COc1ccc([C@]2(CC#N)NCCc3ccc(O)cc32)cc1OC 963329344 MJNJKFZMFUWFIS-IBGZPJMESA-N 324.380 2.712 30 1 DFEF COc1ccc(/C=C2\C(=O)c3ccccc3S2(=O)=O)cc1 481793 XLTWQDOYJPSEEV-XNTDXEJSSA-N 300.335 2.706 30 1 DFEF C/C(=C\COc1ccc2ccc(=O)oc2c1)C1=CC(=O)[C@H](C)O1 26734505 AWPVMZGWBNUGSJ-VNKGSWCUSA-N 312.321 2.990 30 1 DFEF CC1(C)C(=O)O[C@H](O)[C@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)[C@@H]1O[C@]41C 100782178 JEZFFKVMFCDTRK-YQUYBPKFSA-N 320.429 2.878 30 1 DFEF endogenous,in-man COc1cccc([C@@H]2NC(=O)NC3=C2C(=O)c2ccccc23)c1 73168924 UBPCAFJGUWNEMN-HNNXBMFYSA-N 306.321 2.657 30 1 DFEF C=CCc1cccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c12 587256664 LVFWOAAPMSLZCA-CYBMUJFWSA-N 315.417 2.893 30 1 DFEF C=CCn1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)n1 587432504 PSEUVWCNFKYKQS-ACJLOTCBSA-N 310.353 2.875 30 1 DFEF Cc1ccc(C(=O)/C=C\c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 587968639 VXRDXOHRVMPDLJ-SREVYHEPSA-N 313.748 2.575 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(C#N)c([N+](=O)[O-])c1 587909175 LBCPCBOSXMTYIG-UHFFFAOYSA-N 313.700 2.923 30 1 DFEF C#CCCCCOc1ccc2oc(=O)c(C(=O)OC)cc2c1 103270391 HJVYWROYBSFGBH-UHFFFAOYSA-N 300.310 2.762 30 1 DFEF CCCC[C@@H](O)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 26481004 HGVOHUFCTWSRPA-LLVKDONJSA-N 304.342 2.863 30 1 DFEF C=CCN1C[C@@H]2[C@@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1 40862352 OVOUDWSXPLANNM-UHOSZYNNSA-N 316.445 2.545 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2c(n1)NCCO2 587913366 RCMXHODPSKYPJW-UHFFFAOYSA-N 300.745 2.948 30 1 DFEF Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](O)C(C)(C)O1 1772572033 MNZCYCLXXZBQIO-GOSISDBHSA-N 308.333 2.794 30 1 DFEF C=C[C@]12C=CC[N+]3([O-])CC[C@@]4(c5ccccc5NC(=O)[C@@H]4C1)[C@H]23 14588281 DMHPCPPIMHXMFB-ICIYWHKTSA-N 308.381 2.726 30 1 DFEF C=CCc1ccccc1OC[C@H](O)CNCCCSCC 169329715 JIHLWWCQUJPUEL-MRXNPFEDSA-N 309.475 2.888 30 1 DFEF CCc1s/c(=N/N=C(\C)COc2ccccc2)n(C)c1O 169728444 BTYVAUDCYSAPED-HQJKSCAWSA-N 305.403 2.710 30 1 DFEF COc1ccc(CC/N=C\C2=C(O)CCCC2=O)cc1OC 6531049 QBQPQUBCYQZNOF-WQRHYEAKSA-N 303.358 2.882 30 1 DFEF COC(=O)[C@H]1C(O)=C(/C=N/c2ccccc2)C(=O)CC1(C)C 101474890 AQAVJHNGHXKPGN-YFEUJDIGSA-N 301.342 2.989 30 1 DFEF Cc1cc(N2CC[C@H](N(C)C)C2)n2c(nc3ccccc32)c1C#N 53242864 IJMBITMFGUGTSX-AWEZNQCLSA-N 319.412 2.808 30 1 DFEF CC=CC#CC#CC=CC=CC[C@H](CCOC(C)=O)OC(C)=O 2356650892 VFLBRKFVSDXIMN-LJQANCHMSA-N 314.381 2.957 30 1 DFEF C=C[C@]1(CO)C=C2C(=O)C[C@@H]3C(=C)C[C@H](O)C[C@@]3(C)[C@@H]2CC1 2356750934 NTLSGHPTRCGGDD-GGLGGFLESA-N 302.414 2.794 30 1 DFEF COc1cc(Br)c(/C=[N+](\[O-])C(C)(C)C)cc1O 66058830 REZROVMMZGHASO-AUWJEWJLSA-N 302.168 2.891 30 1 DFEF C[Si](C)(C)C#CC1=C[C@@H]2C[C@@]3(OC(=O)C=C13)[C@H]1CCCCN21 653875510 CAUQJWPNCJSGSH-KYJSFNMBSA-N 313.473 2.656 30 1 DFEF CC=CC#CC#CC=CC=CC[C@@H](CCOC(C)=O)OC(C)=O 2356650891 VFLBRKFVSDXIMN-IBGZPJMESA-N 314.381 2.957 30 1 DFEF CC(C)[C@H]1C(=O)O[C@@H]2[C@H](c3cc(C#N)ccc3OC2(C)C)N1C 96941762 SOADWEVCMFSXPV-HRCADAONSA-N 314.385 2.652 30 1 DFEF C[C@H]1N(C)C=CC(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517077 GNRVCCXBXZPZQH-CWTRNNRKSA-N 311.381 2.686 30 1 DFEF CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)CC[C@]3(C)O[C@]13C)OC(=O)[C@@H]2C 2356406659 CICCQDMWSPEONI-JDUKJZOUSA-N 322.401 2.774 30 1 DFEF N#Cc1ccccc1[C@H](/N=N/c1ccc([N+](=O)[O-])cc1)C(N)=O 95586260 QIRNFUBYAXGXOI-HLAUDOPJSA-N 309.285 2.777 30 1 DFEF CC1=C2[C@H](O)[C@H]([C@@H](C)C(=O)NCC(C)C)CC[C@]2(C)C=CC1=O 5757571 LSLXPIOSZILQSX-MEQBGZRUSA-N 319.445 2.627 30 1 DFEF Cn1c([C@@H](C#N)C(=S)NC2CCCCC2)nc2cccnc21 5394701 RDAQPCCRXBDIHJ-GFCCVEGCSA-N 313.430 2.825 30 1 DFEF N#Cc1cccc(C(=O)Nc2cc(N3CCCCC3)ncn2)c1 169303123 ZPWBITXJAMOUKF-UHFFFAOYSA-N 307.357 2.591 30 1 DFEF Cc1cc(C)nc(/N=C(\N)NCCc2ccccc2Cl)n1 28371066 LCDWUUWLQSAALQ-UHFFFAOYSA-N 303.797 2.525 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC2=C(C)C(=O)C=C[C@]2(C)C[C@H]1OC(C)=O 2356521118 KSMLAQFAYAMNQE-FDQGKXFDSA-N 318.369 2.519 30 1 DFEF COC1=CC(=O)C(=O)C2=C1C(=O)O[C@@H](C)CCCCCCC2 2356563061 OUUDLJZSQWAFTF-NSHDSACASA-N 306.358 2.641 30 1 DFEF C[C@]12CCC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](O)C[C@H]12 2356596000 ASPNMNMQPRGLME-UVMXDOCQSA-N 304.430 2.850 30 1 DFEF COc1ccc(C(=O)/C=C/c2cc(O)c(OC)cc2O)cc1O 72118235 LHLLBACWHOWRGG-HWKANZROSA-N 316.309 2.717 30 1 DFEF O=C1NC(=O)[C@](CCCCC[C@H]2CO2)(c2cccc(Cl)c2)N1 84712236 WICDVCORIJIMGN-BBRMVZONSA-N 322.792 2.724 30 1 DFEF COc1cc(C)c(N)c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1 587248967 GPANIRXWMDZARA-UHFFFAOYSA-N 303.325 2.872 30 1 DFEF CC(C)(C)c1ccc(C(=O)NOCCCCCC(=O)NO)cc1 169353979 BLGNMDHRXHMDOI-UHFFFAOYSA-N 322.405 2.711 30 1 DFEF O=C1C=C(NCCc2cccc(Cl)c2)C(=O)c2ncccc21 103234326 SPEJLQTZCWLBBS-UHFFFAOYSA-N 312.756 2.830 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(OCC)[C@@H]2C[C@H](O)C(C)=C[C@@H]12 2356381434 MANZEPPAFJOHLB-RPUYLAQPSA-N 308.418 2.864 30 1 DFEF C#C[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(OC)cc1 8300176 XLGJQDKYSVSUDM-OFQRWUPVSA-N 314.385 2.587 30 1 DFEF biogenic COc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)C/C2=N/O 299864346 MFLQGJKJRVEIDN-ZKMNFCBKSA-N 301.298 2.809 30 1 DFEF COc1ccccc1[C@@H]1CC(C)=NN1C(=O)C[N+]1(C)CCCC1 653743736 DWFMZYRAXGJBHN-INIZCTEOSA-N 316.425 2.585 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(CN)cc2c1OCO2 587911142 KQKLQNMNNNDOCX-UHFFFAOYSA-N 315.756 2.936 30 1 DFEF CCCCCCCCC/C=C/CCC[C@@H](O)[C@H](O)[C@@H](N)CO 100826235 CQKNELOTFUSOTP-TWUFHKLRSA-N 315.498 2.895 30 1 DFEF endogenous,in-man C=C[C@H](O)C#CC#C[C@H](OC(C)=O)[C@@H]1O[C@@H]1CCCCCCC 100778831 GWHBQXMCXHWXBO-OKYOBFRVSA-N 318.413 2.600 30 1 DFEF endogenous,in-man Cc1[nH]c2ccc(Cl)cc2c1C1=C(O)C(O)=CC(=O)C1=O 100838471 XXSXGAZMMTYILB-UHFFFAOYSA-N 303.701 2.993 30 1 DFEF COc1cc2c3c(c1)O[C@@H](c1ccc(C#CCO)cc1)[C@@H](C2)C3=O 587448214 ARWDDCPGMIZVNW-JXFKEZNVSA-N 320.344 2.528 30 1 DFEF CCCCCCCCCC[C@H](N)C(=O)N(O)CC[N+](C)(C)C 64573341 JYYYLPXRCDMONG-INIZCTEOSA-N 316.510 2.769 30 1 DFEF CC[C@]12CCC(=O)C(C(=O)OC)=C1c1ccc3[nH]ncc3c1C2 34799663 MEWRVCQMJAABQU-GOSISDBHSA-N 310.353 2.805 30 1 DFEF COc1ccc2c(c1)C(=O)[C@@]1(O)C=C3CCC(C)=C3C=C1C2=O 14715634 ABWVGVWOQKYPTM-LJQANCHMSA-N 308.333 2.782 30 1 DFEF biogenic C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCOCC4)[C@H]3C[C@H]12 82051292 YEGTXKOAAYOPAP-FSNPWBFUSA-N 319.445 2.633 30 1 DFEF COC(=O)c1n[nH]c(C)c1C#Cc1cc(Cl)ccc1OC 587903403 FNVJHLAJRRLATP-UHFFFAOYSA-N 304.733 2.567 30 1 DFEF C=C1[C@H](O)[C@]23CC[C@@H]4C(C)(C)C(=O)O[C@@H](O)[C@@]4(C)[C@H]2CC[C@@H]1C3 104373496 QINXJSIKYUBGSE-WNNLEALISA-N 320.429 2.638 30 1 DFEF in-man COCCN/C(=N\O)c1cccnc1Oc1c(F)cccc1F 72100835 OSGWSLLGCZUHNV-UHFFFAOYSA-N 323.299 2.524 30 1 DFEF CC#Cc1ccc(-c2ccc(C(=O)[C@H](O)C(C)=O)s2)s1 238764060 DQLVQIBLPYCXMO-CQSZACIVSA-N 304.392 2.981 30 1 DFEF N#C[C@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1 205045875 DLZJFUWJIGTHDZ-IUODEOHRSA-N 309.373 2.980 30 1 DFEF CCCc1c(O)ccc2c1O[C@](C)(c1cnc(C#N)cn1)CC2=O 587492785 XJFMIZDJLDIGRD-SFHVURJKSA-N 323.352 2.887 30 1 DFEF C#CCNC[C@@H]1O[C@@H](C2CCCCC2)Cc2c1ccc(O)c2O 26573906 OTQGSZPQJUEZOA-MSOLQXFVSA-N 315.413 2.883 30 1 DFEF Cc1ccc(C(=O)NC[C@@H](C)/N=C/c2ccccc2O)c(O)c1 49068965 UGQHZENAUKXPBB-OTGIAGGSSA-N 312.369 2.644 30 1 DFEF O=CCCC/C=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 98082326 JUSZWZCXNDLMFE-LZYBPNLTSA-N 321.354 2.864 30 1 DFEF C[C@@H]1N(C)C=CC(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517076 GNRVCCXBXZPZQH-BUXKBTBVSA-N 311.381 2.686 30 1 DFEF CCn1cc(C#Cc2cc(Cl)ccc2OC)c(CC(=O)O)n1 587908763 BENMZQNLKHEACI-UHFFFAOYSA-N 318.760 2.592 30 1 DFEF CCN(C)CC#CCCC(=O)[C@](O)(c1ccccc1)C1CCC1 13825183 UZWDPKQEEJAVAE-FQEVSTJZSA-N 313.441 2.979 30 1 DFEF Cc1ccc(CN2C(=O)[C@@H]([C@@H](C#N)C(=O)O)c3ccccc32)cc1 100947896 CBKGKRSEMOYUPU-NVXWUHKLSA-N 320.348 2.850 30 1 DFEF C/C(=N\c1n[nH]c(/N=C(\C)c2ccccn2)n1)c1ccccn1 53293635 NLIKTBZHXCPCMF-AYKLPDECSA-N 305.345 2.876 30 1 DFEF CNc1nc(-c2ccccc2O)cc([C@H]2CCCNC2)c1C#N 28370108 FYJAMEFWBXWHSX-LBPRGKRZSA-N 308.385 2.835 30 1 DFEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(C#N)c1 2356635900 OCWSOGOQEGKTAA-VYDXJSESSA-N 310.401 2.576 30 1 DFEF N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1 82064522 JCPFOHZPOFHCOU-INIZCTEOSA-N 319.449 2.662 30 1 DFEF COC(=O)c1ncsc1C#Cc1cc(Cl)ccc1OC 587921009 RVRYPPWBTUYJNV-UHFFFAOYSA-N 307.758 2.992 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(C#N)c(O)nc1C)O2 587394147 QXLBWAVUXZIELR-SFHVURJKSA-N 323.352 2.739 30 1 DFEF CC(C)c1nn(C)c2c1[C@]1(CC(C)(C)C[C@]3(C)O[C@@H]31)NCC2 962920357 RROFKMMTVSHBGE-SZMVWBNQSA-N 303.450 2.862 30 1 DFEF O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)cc1 6299570 DKNPSTNVDPKHRT-OQLLNIDSSA-N 316.342 2.621 30 1 DFEF COc1ccc(C#Cc2cc(OC)c(OC)c(OC)c2)cc1O 27623160 CRSFMSMLUHVGKW-UHFFFAOYSA-N 314.337 2.826 30 1 DFEF CN1CCc2c[nH]c3c(O)c(NCC=C4C=CC(=O)C=C4)cc1c23 2356846216 OLGPOYKXJAOWNG-UHFFFAOYSA-N 321.380 2.899 30 1 DFEF N#Cc1cc(O)cc(-c2nc3ccnc(Br)c3[nH]2)c1 587192337 YYTQWKHHCQDSSW-UHFFFAOYSA-N 315.130 2.965 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccnc(C(=O)N(C)C)c1 587905458 VSLDRPMTNSXEGB-UHFFFAOYSA-N 314.772 2.845 30 1 DFEF Cc1ccc(-c2nc3nc(Br)c[nH]c-3n2)cc1C#N 587187717 JHWYBLWJGJXTEE-UHFFFAOYSA-N 314.146 2.914 30 1 DFEF CCS(=O)(=O)c1ccccc1-c1nc2ccc(C#N)cc2[nH]1 586921538 BTPORJIXDWMXMZ-UHFFFAOYSA-N 311.366 2.895 30 1 DFEF COc1cc2c(cc1OC)Sc1cnc(O)c(C#N)c1N2 27984745 QEFZZUUTRHUVBZ-UHFFFAOYSA-N 301.327 2.884 30 1 DFEF COc1ccncc1C(=O)/C=C1/C(=O)Nc2cccc(Cl)c21 101412681 XMFYCJVMUJIBPW-VQHVLOKHSA-N 314.728 2.962 30 1 DFEF CC1=NN[C@](C)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1 28710416 SPMWRNBNFIUVDN-ZDUSSCGKSA-N 310.279 2.643 30 1 DFEF Cc1ccccc1-c1nnc(/N=C(\N)NC2CCCC2)s1 28006686 OLWBGHQQDOJLTG-UHFFFAOYSA-N 301.419 2.992 30 1 DFEF C=C1CC[C@H]2[C@@H]([C@H]3C(C)=CO[C@H](OC(C)=O)[C@@H]13)[C@@]2(C)OC(C)=O 238748386 JKOBWARQKXFHLR-FRMKIJSPSA-N 320.385 2.960 30 1 DFEF C[C@@H](NC(=O)c1ccc(C#CC2CCCC2)cn1)C(C)(C)O 96933595 AOLIDMLSLQODDU-CYBMUJFWSA-N 300.402 2.513 30 1 DFEF O=C1C=CC(=Nc2cc(Cl)c3c(c2[N+](=O)[O-])NON3)C=C1 13122079 XAACNRNDMHDQKL-UHFFFAOYSA-N 306.665 2.700 30 3 DFEF Cc1sc(/C(O)=N/c2nn[nH]n2)c(OC(C)C)c1Cl 26284323 WSZRBHUMPMZVGL-UHFFFAOYSA-N 301.759 2.647 30 1 DFEF C[C@H](CCC(=O)O)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@H](O)CC3 2356534607 GFKPPJZEOXIRFX-LHBFCCHGSA-N 320.385 2.591 30 1 DFEF Cc1cccc(C(=O)n2nc(C#N)c3cc([N+](=O)[O-])ccc32)c1 96273862 OFWZFCVDYJDOCK-UHFFFAOYSA-N 306.281 2.813 30 1 DFEF CC1(C)CC[C@@]2(NCCc3c(C(=O)O)cccc32)[C@H](C=O)C1 963132465 QKWAJTKLRZBRAN-KPZWWZAWSA-N 301.386 2.751 30 1 DFEF CC(=O)O[C@H]1C(C)=CCC[C@@]23O[C@H]2[C@@H](OC3=O)c2c(C)coc21 2356340823 YXNGCNVNGXWHLX-NZUILWFCSA-N 318.325 2.668 30 1 DFEF CC(=O)C1=COC[C@H]2[C@@H]3Cc4c(n(C)c5ccccc45)[C@H](C[C@@H]12)N3 197252499 ZWMUESOHEAZCPY-NBMRYCAZSA-N 322.408 2.873 30 1 DFEF Cn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O 473124834 XHCUFRBQOSBKKQ-BLHCBFLLSA-N 306.321 2.822 30 1 DFEF C=CCn1ncc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587430837 HLJSTXWBFTZEMI-FZKQIMNGSA-N 310.353 2.875 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(C1CCOCC1)O2 587385295 CHASWDRHKYPWQI-QGZVFWFLSA-N 300.358 2.622 30 1 DFEF C=CCN1C(=O)S[C@H](Cc2nc3cc(C)c(C)cc3[nH]2)C1=O 587039346 REPDQDZGQLNWTM-CYBMUJFWSA-N 315.398 2.972 30 1 DFEF C[C@]1(CCC#N)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962656347 AJYFJVPYWGBYBQ-RBUKOAKNSA-N 323.396 2.852 30 1 DFEF O=C(/C=C/c1cccc(C(=O)c2ccc3ccccc3n2)c1)NO 1772654608 ZMZPNEPKRQVUDT-DHZHZOJOSA-N 318.332 2.984 30 1 DFEF Cc1cc(C)nc(N2C(=O)CS[C@@H]2c2ccc(C#N)cc2)n1 169351011 OXKGTJVOQGRJOT-OAHLLOKOSA-N 310.382 2.744 30 1 DFEF COc1ccc(C#C/C(C)=C/CO/N=C2\CN3CC[C@H]2C3)cc1 27712469 GZKRTTMTYORGJF-WBWGDBKSSA-N 310.397 2.701 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(F)cc1C(=O)O 587917557 LTKBGCNFZIAVPQ-UHFFFAOYSA-N 305.692 2.981 30 1 DFEF COC(=O)c1cc2nc(CSc3ccccc3C#N)[nH]c2cn1 586964831 LWQBZLPJYOOPKT-UHFFFAOYSA-N 324.365 2.908 30 1 DFEF O=C(O)c1cc(NC(=O)[C@@H](CS)Cc2cccnc2)cs1 11688385 AXGWTPCMVIVBIW-SNVBAGLBSA-N 322.411 2.569 30 1 DFEF C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(F)c(Cl)c1 2356357598 STFYOMPVCHFGTC-DYEKYZERSA-N 320.795 2.553 30 1 DFEF COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2O)c(OC)c1 2356336448 MGAMNVYDDRRLAR-UHFFFAOYSA-N 316.309 2.717 30 1 DFEF CC(=O)C[C@]1(O)C(=O)C(C)=C2OC[C@H](C)c3ccc(C)c1c32 14439246 UTWJVJSYBONGHX-XTZNXHDOSA-N 300.354 2.609 30 1 DFEF biogenic NC(N)=NC(=O)Nc1cc(Cl)c(Cl)c(C(F)(F)F)c1 45191075 NPRIHMKIGXCIOD-UHFFFAOYSA-N 315.082 2.818 30 1 DFEF C=C([C@H](O)/C=C/C(C)(C)O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 146597614 VUSWSCOSLIOLCY-VKLGIJBQSA-N 320.473 2.910 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc2c(c1)OCCO2 587910324 VNKJPUUVDITXKS-UHFFFAOYSA-N 301.729 2.915 30 1 DFEF C=CCN1C(=O)S[C@@H](Cc2nc3cccc(C)c3[nH]2)C1=O 587040112 ZXXWGQRSODQVHX-NSHDSACASA-N 301.371 2.664 30 1 DFEF COC(=O)c1ccnc2[nH]c([C@H](C)Oc3ccc(C#N)cc3)nc12 587192013 VVTSRWACLUIHHA-JTQLQIEISA-N 322.324 2.756 30 1 DFEF CCCC#Cc1ccc(-n2ncc(/C(C)=N/NC(=N)N)c2C)cc1 1857570197 PINDXNZRIFXTNC-LPYMAVHISA-N 322.416 2.539 30 1 DFEF Cc1ccccc1C#C[C@H]1C[C@@H](CN2CCCCC2)C(=O)N1C 38248027 DREIFUDPVGZIMM-OALUTQOASA-N 310.441 2.679 30 1 DFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(N(C)C)n2)cc1 142346266 AOPUPHCMWCOGQF-OAHLLOKOSA-N 321.424 2.615 30 1 DFEF CCOc1n[nH]c(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1Cl 587065065 LDBQAESISDCTCX-UHFFFAOYSA-N 323.143 2.925 30 1 DFEF N#Cc1ccc2nc(CCNC(=O)OCc3ccccc3)[nH]c2c1 587228874 ZXQCTYBJGXMKLC-UHFFFAOYSA-N 320.352 2.903 30 1 DFEF COc1ccc(C=CC=CC(=O)C(=O)NCCC(C)C)cc1 2356390519 FIQOVMJCUYWNBO-UHFFFAOYSA-N 301.386 2.996 30 1 DFEF CCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CO)cc1 43202264 HTNNTJMWJXKPMF-KRWDZBQOSA-N 308.422 2.684 30 1 DFEF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)C2 238735329 ASPNMNMQPRGLME-LKPQYOGXSA-N 304.430 2.850 30 1 DFEF N#Cc1cccc2nc(CSc3ncccc3C(=O)O)[nH]c12 586968438 OLWBXKLXSNKXGX-UHFFFAOYSA-N 310.338 2.820 30 1 DFEF Cc1cc2c(cc1F)[C@@H](c1cnn3ccc(C#N)cc13)NCC2 962089111 GANUBVFQNQLFEM-SFHVURJKSA-N 306.344 2.889 30 1 DFEF COC(=O)CN1[C@@]2(C#N)CCCC[C@H]2C[C@H]2CCCC[C@@]21C#N 13116312 DLDKEYYKRGCFRJ-CYGHRXIMSA-N 315.417 2.770 30 1 DFEF CCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N 205076259 WVFMTLDGGMJLRJ-UHFFFAOYSA-N 315.329 2.845 30 1 DFEF Cc1c(C)c2c(c(N)c1C#N)C(=O)N(CCc1ccccc1)C2=O 1859589 NCVWDGCRPVFWLS-UHFFFAOYSA-N 319.364 2.596 30 1 DFEF COc1cccc(C#C/C(C)=C\CO/N=C2\CN3CC[C@@H]2C3)c1 27716689 RQLWUVFUIBMGAI-ZJLXSNJQSA-N 310.397 2.701 30 1 DFEF COC(=O)[C@@H]1C(O)=C(/C=N/C2CCCCC2)C(=O)CC1(C)C 101669581 ILGMIVKIMKBMNE-XKYMITNMSA-N 307.390 2.990 30 1 DFEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(O)[C@H]1C[C@@H]3O 2356550328 DJDKYDPOZMZQLR-HSTZUDBKSA-N 304.430 2.850 30 1 DFEF COc1ccc(Oc2cc(/C(=N/O)N3CCC=N3)ccn2)cc1 72186039 XWSPFAQLSKTKMZ-MNDPQUGUSA-N 312.329 2.710 30 1 DFEF C=CC[C@@](C)(N)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587258033 UWCDAQOTMJJFSG-SNVBAGLBSA-N 305.691 2.727 30 1 DFEF COC=C1C(=O)c2c(O)cc(OC)cc2[C@@H]2O[C@](C)(OC)C[C@@H]12 2356444530 YNQDIUITYOXMCO-GOPGUHFVSA-N 320.341 2.568 30 1 DFEF C=C1[C@@H]2[C@@H](C[C@H]1COC(C)=O)C(=C)CC[C@@H]1C(=C)C(=O)O[C@@H]21 2356509263 JQYRRZSCINAXBJ-DMRKSPOLSA-N 302.370 2.806 30 1 DFEF CC(C)c1ccc(C(=O)NOCCCCCC(=O)NO)cc1 95594919 PNNZNIKBLLFJJL-UHFFFAOYSA-N 308.378 2.537 30 1 DFEF C[C@]1(C(C#N)C#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567061 BSSIHDPDKWCRDY-CRAIPNDOSA-N 320.304 2.776 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc(C2(O)COC2)c1 587904602 RQBSXPHYWVGUSB-UHFFFAOYSA-N 314.768 2.966 30 1 DFEF CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@@H]2c1ccc([N+](=O)[O-])cc1 5231377 MXOKPVZPBZVUTB-CQSZACIVSA-N 315.329 2.592 30 3 DFEF CC(C)NC[C@H](O)CON=C(c1ccccc1)c1ccccc1 169326526 ZIDDDSVZVZRJTO-SFHVURJKSA-N 312.413 2.815 30 1 DFEF C=C1[C@H](O)[C@@]23CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 100782585 RSUQJXHMFVYBBS-UVIDWNLISA-N 320.473 2.888 30 1 DFEF endogenous,in-man CC1(C)C=C(n2cc([N+](=O)[O-])ccc2=O)c2cc(C#N)ccc2O1 27557607 FLSKFZWONFLXJU-UHFFFAOYSA-N 323.308 2.688 30 1 DFEF CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(C(N)=O)cc2)cc1 29566185 FOHZQBXHXUPQTG-NYYWCZLTSA-N 308.337 2.640 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)cnc1Cl 587903420 QIJRLNUKXWSUDL-UHFFFAOYSA-N 321.163 2.896 30 1 DFEF CC(C)(SCc1nc2cc(Cl)nc(C#N)c2[nH]1)C(=O)O 586958747 IGHYUTKMHLPUER-UHFFFAOYSA-N 310.766 2.579 30 1 DFEF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\C#Cc1ccccc1 169350456 DCZXCMQWAVEQGA-JJIPOMEXSA-N 307.393 2.620 30 1 DFEF COC(=O)c1c(C)nc(OC)c(C#N)c1-c1ccc(OC)cc1 82157596 PDTDXZDZFBOKOS-UHFFFAOYSA-N 312.325 2.733 30 1 DFEF C=C(O)OC/C1=C\CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1 238754620 RGMQTTXJMYVVBT-KZTFHYRBSA-N 306.358 2.548 30 1 DFEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 257603522 WKDIZCSRKTURDM-YJUSIJPLSA-N 314.381 2.941 30 1 DFEF endogenous,in-man C=CCN(C)[C@H]1CCCC[C@H]1N(C)C(=O)c1ccc(O)cc1 299811415 OFIPBEPAXYKDDZ-DLBZAZTESA-N 302.418 2.893 30 1 DFEF O=C(NO)c1cnc(NCc2c(Cl)cccc2Cl)nc1 166625537 REJMYEDZDBQOLZ-UHFFFAOYSA-N 313.144 2.515 30 1 DFEF CN1CC(=O)/C(=C(/O)c2cccc(Oc3ccccc3)c2)C1=O 103172695 GNPCJEVMMJZDGH-MSUUIHNZSA-N 309.321 2.789 30 1 DFEF C[C@H]1C=C[C@@H](CO)c2c(O)c3c(c(O)c21)C(=O)C=CC3(C)C 28874242 OCTPKVWKIVNHLF-UWVGGRQHSA-N 300.354 2.877 30 1 DFEF C#CCN(C)Cc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1 40423986 MJBVQPZKQXIAFA-UHFFFAOYSA-N 323.392 3.000 30 1 DFEF N#Cc1ccc2c(c1)C[C@H](Cn1cc(Cc3ccccc3)nn1)O2 45286677 PPPBVBWRDALBIG-GOSISDBHSA-N 316.364 2.744 30 1 DFEF C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](O)Cc4cc(O)ccc4[C@@H]3CC[C@]21C 238774096 UTFFARAFGUSCPI-XHHHBCLVSA-N 312.409 2.583 30 1 DFEF O=C(O)C1=C(Nc2ccccc2F)C(=O)c2ccccc2C1=O 102988738 WWKKHEROZWPBSZ-UHFFFAOYSA-N 311.268 2.656 30 1 DFEF Cc1nc2c(o1)C(=O)c1ccccc1/C2=N/[C@H]1CCCC[C@@H]1N 102918554 DISIGENROCUHKR-FMUYDDFJSA-N 309.369 2.635 30 1 DFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@@H](OCC(C)C)CCC(=C)[C@H]21 2356687250 JNONTCCZBBVNFN-RFRLJHHNSA-N 320.429 2.863 30 1 DFEF CC1(C)O[C@H]1Cc1ccc2[nH]cc(C[C@@H](O)C(C)(C)O)c2c1 13378270 HXYYXPJRHVMUQY-CVEARBPZSA-N 303.402 2.562 30 1 DFEF biogenic O=C1C(NCCc2ccccc2)=C(Cl)C(=O)c2ncccc21 215601427 SBFBFSXGKQSEFB-UHFFFAOYSA-N 312.756 2.743 30 1 DFEF C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)CC[C@@H](O)[C@]3(O)[C@H]2CC1 1772607045 CTJHIWATLDAYJJ-BIGGFVEDSA-N 302.414 2.936 30 1 DFEF C[C@@H]1CC(=O)C2=C(C1)OC(=N)[C@@H](C#N)[C@@H]2c1ccc2c(c1)OCO2 169721871 BEANIVBWTYSHIT-RBIVETJNSA-N 324.336 2.899 30 1 DFEF C=CC[C@@]12OC[C@H]3C[C@H](C[C@H]4C(=O)c5ccccc5O[C@@]341)C2=O 101152123 ZZDPKFBTCCLAGH-VRNLDEBPSA-N 310.349 2.571 30 1 DFEF N#Cc1ccc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2c1 586924500 QZDBCFFMSGTAQY-HJWRWDBZSA-N 309.350 2.879 30 1 DFEF C=C[C@H](C)C(=O)Nc1scnc1C(=O)Nc1nccs1 28122836 NTZQHHLLIHUMMD-ZETCQYMHSA-N 308.388 2.613 30 1 DFEF O=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)c2cnccc21 28642401 UQTWBBWLPDUQEO-UHFFFAOYSA-N 300.701 2.729 30 1 DFEF CCC[C@@H](C)C1(CC)C(=O)NC(=Nc2ccccc2)NC1=O 234365 YDPSLGQFNVUJOV-GFCCVEGCSA-N 301.390 2.753 30 3 DFEF biogenic COc1ccc(Cl)cc1C#Cc1ccccc1Cc1nn[nH]n1 587901445 CQORWLZXLLBUPG-UHFFFAOYSA-N 324.771 2.852 30 1 DFEF N=c1ccn(CCCC#CC#CCCCn2ccc(=N)cc2)cc1 377602823 DRZRMWQZDCJYFE-UHFFFAOYSA-N 318.424 2.516 30 1 DFEF CC(C)(SCC(=O)O)c1nc2cc(Cl)nc(C#N)c2[nH]1 586958351 DMXCZEIFXNEWMU-UHFFFAOYSA-N 310.766 2.536 30 1 DFEF N#Cc1cc(F)ccc1-c1nc2nc(Br)c[nH]c-2n1 587157214 JAKULSFHRRUAGH-UHFFFAOYSA-N 318.109 2.745 30 1 DFEF COC(=O)c1noc(C)c1C#Cc1cc(Cl)ccc1OC 587903935 VTAPFESJVIAXQB-UHFFFAOYSA-N 305.717 2.831 30 1 DFEF O=P(O)(O)[C@@H](S)c1ccc(Br)cc1F 1857750970 KTWFKNZFYVMXFQ-ZETCQYMHSA-N 301.073 2.694 30 1 DFEF CC(C)(C)/[N+]([O-])=C/c1cc2c(cc1Br)OCO2 28873896 DUIGQYQJKLVBCJ-NSIKDUERSA-N 300.152 2.906 30 1 DFEF CCSC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1 29310616 MSLTURQKBCCMNB-INIZCTEOSA-N 315.398 2.554 30 1 DFEF N#Cc1ccc(C(F)(c2ccc(C#N)cc2)n2ccnn2)cc1 28638972 XDAYQHHBIHOQBB-UHFFFAOYSA-N 303.300 2.740 30 1 DFEF CC(C)(C)CNc1nc(C#N)ncc1C#CCOc1cccnc1 29051167 CQKATIOOXAEWAB-UHFFFAOYSA-N 321.384 2.632 30 1 DFEF C=CCNC(=O)[C@H]1C=C(OC)C(=O)C[C@@H](c2ccccc2)[C@@H]1C 66114366 JVYDUAQSRZLVCG-IMJJTQAJSA-N 313.397 2.828 30 1 DFEF CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C#N)cc12 49048782 BBLFIAZNZVOSFP-UHFFFAOYSA-N 324.361 2.953 30 1 DFEF C#CCNC(=O)Nc1cccc(CNCc2ccc(OC)cc2)c1 84617304 BJELFEKFBHNZSX-UHFFFAOYSA-N 323.396 2.740 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccnc1CC(=O)O 587902977 GYHDMYIMAROVIZ-UHFFFAOYSA-N 301.729 2.771 30 1 DFEF CC#Cc1c(O)c2c(c(O)c1C#CC)C(=O)c1ccccc1C2=O 5601279 ULSVJTHNGLZKJK-UHFFFAOYSA-N 316.312 2.616 30 1 DFEF CC(C)C[C@H](S)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 13861166 YBIZKEFULFLDEE-QEJZJMRPSA-N 323.458 2.779 30 1 DFEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 2356778142 NJHXRWOUQCGQAV-YJUSIJPLSA-N 314.381 2.941 30 1 DFEF CCCCCCNCCCC(=O)Nc1ccc(C(N)=NO)cc1 1772600407 BNGGFFJPOFYWLU-UHFFFAOYSA-N 320.437 2.670 30 1 DFEF CCC/C=C/C=C/C(=O)c1c(OC)cc(CO)c(C(=O)O)c1O 5819370 NLNHSFBYVSNFRF-BSWSSELBSA-N 320.341 2.687 30 1 DFEF C=C(CN1C(=O)O[C@@H]2CC[C@H](C(C)(C)C)C[C@H]21)S(C)(=O)=O 29333062 KIBUSLBKVADCAE-YNEHKIRRSA-N 315.435 2.580 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC2=C(C)C(=O)C=C[C@@]2(C)C[C@@H]1OC(C)=O 2356521119 KSMLAQFAYAMNQE-OWQGQXMQSA-N 318.369 2.519 30 1 DFEF CCCCCN/C(N)=N/N=C/c1c[nH]c2ccc(OCC)cc12 13741853 JKSUOYJENVUTCZ-CIAFOILYSA-N 315.421 2.995 30 1 DFEF OC[C@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1OCc1ccccc1 7992185 NDTLZWYYUXUOQG-QHAWAJNXSA-N 320.388 2.939 30 1 DFEF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@H](C)C=O 29208099 YISSRKAKDNMYMW-BBRMVZONSA-N 305.374 2.732 30 1 DFEF C=C[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)CCC[C@]2(C)[C@H]13 2356594569 DTNAVVKBJYWEIO-YARXLOAZSA-N 300.354 2.702 30 1 DFEF COc1ccc(Cl)cc1C#Cc1nccc(C=O)c1OC 587913435 USODSQILGVVWNF-UHFFFAOYSA-N 301.729 2.965 30 1 DFEF C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC(=O)OC2 140933654 JATVKKQAXSUUGL-MEYPQBBUSA-N 316.397 2.850 30 1 DFEF CCOc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 1772590585 NQNQEFYXEXWEJM-VXLYETTFSA-N 317.418 2.724 30 1 DFEF C=C1O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(C)=O)[C@H]2C1=C 2356401347 ZXWYHLPEHRKPMY-JSHMGENJSA-N 302.370 2.804 30 1 DFEF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 2356300586 QSFUZMAVLAIWOO-HLLBOEOZSA-N 312.417 2.800 30 1 DFEF C#C[C@]1(O)C[C@@H]2CC[C@@H]3[C@@H]4CC[C@@](O)(C#C)[C@@]4(C)CC[C@@H]3[C@H]2C1 29481896 BSPAFVDFUSGBNP-QKSWPAOXSA-N 312.453 2.978 30 1 DFEF C[S@](=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1 39316629 QSXNUMYCMJGTKX-OAQYLSRUSA-N 302.311 2.996 30 1 DFEF O=C(O)c1cc2c(C#CCO)c(-c3ccccc3)oc2cc1O 95593526 RSHMBMATQNHXMT-UHFFFAOYSA-N 308.289 2.847 30 1 DFEF COC1=CC(=O)c2ccccc2[C@]12NCCc1ccc(O)cc12 963339716 AYJKLVDYCIKGGO-LJQANCHMSA-N 307.349 2.508 30 1 DFEF O=C(O)c1ccc(N/N=C\C=C\c2ccc([N+](=O)[O-])o2)cc1 15967882 JBJXFVMXTOQXQK-UZECQUKWSA-N 301.258 2.997 30 1 DFEF CSc1nn(-c2nc3c(C)cccc3s2)c(N)c1C#N 385208 BLDMUTDUUJZNGI-UHFFFAOYSA-N 301.400 2.966 30 1 DFEF C=C(CN1C(=O)O[C@@H]2CC[C@@H](C(C)(C)C)C[C@H]21)S(C)(=O)=O 29333057 KIBUSLBKVADCAE-JHJVBQTASA-N 315.435 2.580 30 1 DFEF C=CCCCC=C[C@@H](C#CC#C[C@@H](C=C)OC(C)=O)OC(C)=O 2356607151 BUMLZGQMIFTHPN-MOPGFXCFSA-N 314.381 2.955 30 1 DFEF CN(C)CC#CCOC(=O)Nc1ccc(Br)cc1 29347867 MVSGWRHFOJCERA-UHFFFAOYSA-N 311.179 2.563 30 1 DFEF CCCCCCC[C@@H](O)c1ccc(CCC(N)(CO)CO)cc1 44307654 FPRPJRRMSPRIRR-GOSISDBHSA-N 323.477 2.695 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@H](COc1ccc(C#N)cc1)O2 587385824 GJEMRORHBHLORV-CQSZACIVSA-N 308.337 2.862 30 1 DFEF CCOc1nc(NC(=O)Cc2cc(C)ccc2C)cc(N)c1C#N 14960066 KVRDVBWKZWPKFE-UHFFFAOYSA-N 324.384 2.732 30 1 DFEF C=C1[C@H]2C[C@H]3[C@@H]4N=C[C@@]5(C)CCC[C@@]46[C@H]5CC[C@@]3([C@@H]1O)[C@@]6(O)C2 2356371404 YYGZDEFJEWISCO-DOLJGKHTSA-N 313.441 2.714 30 1 DFEF CCCCCCCCNS(=O)(=O)CCNCc1ccco1 66129060 CHSSVASHYLPIKR-UHFFFAOYSA-N 316.467 2.649 30 3 DFEF COc1ccc(C(=O)/C=C/c2cc(O)c(OC)c(O)c2)c(O)c1 136972151 NAQKTACKUWLLGQ-ZZXKWVIFSA-N 316.309 2.717 30 1 DFEF C=CCNC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3 13657646 ZOYJROGPUQNCFB-UHFFFAOYSA-N 305.337 2.834 30 3 DFEF c1ccc(CC/N=C(/Nc2ccccc2)N2CCNCC2)cc1 169328596 RKBTVQRJOZEKET-UHFFFAOYSA-N 308.429 2.602 30 1 DFEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCC1CCCCC1 2356322364 VNTSFGFOBBPENU-IXDOHACOSA-N 321.534 2.927 30 1 DFEF CC1=C/C(=C2/C=C(C(=O)Nc3cc(C)ccc3C)NN2)C(=O)C=C1 100561144 WAMFLOKPHKXZCD-JQIJEIRASA-N 321.380 2.573 30 3 DFEF C=C1c2[nH]c3ccccc3c2CCN2CC[C@H]1C(=CCO)C2=O 2356641488 RJIRPHLZZULVHZ-CYBMUJFWSA-N 308.381 2.504 30 1 DFEF C=C1[C@@H]2C[C@H]3C4=CCC[C@](C)(C=O)[C@]45CC[C@]3([C@@H]1O)[C@@H](C2)C5=O 2356857977 SONOJNIOSBMGDY-WGXNBOGISA-N 312.409 2.834 30 1 DFEF COc1ccc(C(/C=C/c2ccccc2)=N\NC(N)=S)cc1 72118469 ZRLIMAZFTOPXOJ-XXDOOMIPSA-N 311.410 2.946 30 1 DFEF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C=O)[C@H]1CC[C@@H]2O 253675642 IRNLFVXNWANNEL-XDQBVRMPSA-N 304.430 2.850 30 1 DFEF COn1c(-c2ccccc2)c(C=O)c2cc(C#N)c(C#N)cc21 653843493 HUGWAOWWHWYINC-UHFFFAOYSA-N 301.305 2.923 30 1 DFEF C=C(CN(C)C)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587190783 NYTLBONWBPYJNM-UHFFFAOYSA-N 305.691 2.552 30 1 DFEF COc1ccc(CNCc2ccc(/C=C/C(=O)NO)cc2)cc1 1857568764 XTOKSLJDOGHJHB-DHZHZOJOSA-N 312.369 2.504 30 1 DFEF C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12C=CC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O 100826190 WKDIZCSRKTURDM-URHVISNISA-N 314.381 2.941 30 1 DFEF endogenous,in-man COc1ccc(C#C/C(C)=C\CO/N=C2\CN3CC[C@@H]2C3)cc1 27726742 GZKRTTMTYORGJF-OCUGAYFXSA-N 310.397 2.701 30 1 DFEF COc1cc2c3c(c1)O[C@](c1ccco1)([C@H](F)C#N)[C@@H](C2)C3=O 587421885 MIBPFLTXWRIYDH-PPHDSNJXSA-N 313.284 2.793 30 1 DFEF COC1=C(c2cc(O)ccc2O)C(=O)C=C(c2ccccc2)C1=O 1772577712 SXCJKCZJKCOFJN-UHFFFAOYSA-N 322.316 2.691 30 1 DFEF N#Cc1cnn2c(Nc3ccccc3)cc(N3CCCC3)nc12 1772635235 YUDOBDJSCBKFCK-UHFFFAOYSA-N 304.357 2.945 30 1 DFEF C#CCCCNc1nc(Cl)cn(Cc2ccccc2)c1=O 4168711 OJGUZTUXRCCJHJ-UHFFFAOYSA-N 301.777 2.770 30 3 DFEF CCCNC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O 101701116 MPFFEVVNHJEGLP-UHFFFAOYSA-N 304.415 2.769 30 1 DFEF N#Cc1ccc(CN(C(=O)Nc2ccccc2)n2cnnc2)cc1 1857751976 GJYGSQPREBXODO-UHFFFAOYSA-N 318.340 2.520 30 1 DFEF O=C1Nc2cc(O)c(O)cc2/C1=N/Nc1cccc(Cl)c1 66102958 ZXNJNRRGHGGHJH-UHFFFAOYSA-N 303.705 2.520 30 1 DFEF COC(=O)/C1=C\[C@H](OC(C)=O)C(C)(C)/C=C\C(=O)/C(C)=C/CC1 143594535 CLNDAYOHEVNSFF-UDGXEROASA-N 320.385 2.909 30 1 DFEF O=C(NO)c1cnc(NC2(c3cccc(F)c3)CCCC2)nc1 166654733 DCHZINXKOCCSTB-UHFFFAOYSA-N 316.336 2.616 30 1 DFEF O=C(/C=C(O)/C=C/c1cc(O)ccc1O)c1cc(O)ccc1O 1857753819 HWOKYOMFOVGSIS-CWQABBJCSA-N 314.293 2.847 30 1 DFEF O=C1Nc2ccc(Cl)cc2[C@](C#Cc2cnccn2)(C2CC2)N1 6567428 PIAOOIFLDFDVCR-KRWDZBQOSA-N 324.771 2.922 30 1 DFEF COC(=O)[C@@]1(CC(C)C)C=C2C(=C(C(C)C)C(=O)[C@H]2C)CN1 33913681 KOTUBKRFOASNRC-KPZWWZAWSA-N 305.418 2.645 30 1 DFEF C=C(C)[C@@H](O)Cc1c(OC)cc(OC)c2c(=O)cc(C)oc12 15273916 CCDUJEDQZIORPS-LBPRGKRZSA-N 304.342 2.598 30 1 DFEF biogenic CN(C)c1ccc(/C=C/C(=N/NC(=N)N)c2ccccc2)cc1 653779552 ULAIHCWUMWRIOF-ODRIBQRBSA-N 307.401 2.653 30 1 DFEF CC(=O)/N=C1\SCCN1C[C@H](O)c1ccc2ccccc2c1 169314213 UQUHQRYAVXEGCC-QCPHZMBFSA-N 314.410 2.825 30 1 DFEF C=C1CC[C@@H]2CC[C@@H](O)[C@@](O)(C(=O)CC(C)=C[C@@H](O)C1)C2(C)C 253670885 AEJPZVZJLAWSDL-YYAJDYIMSA-N 322.445 2.521 30 1 DFEF O=C(C=Cc1ccccc1)C[C@@H](O)CC=C[C@@H]1CC=CC(=O)O1 2356436934 AIRSYDSTHSYQSN-FUHWJXTLSA-N 312.365 2.838 30 1 DFEF Cc1nc2c(o1)C(=O)c1ccccc1/C2=N/[C@@H]1CCCC[C@@H]1N 102918551 DISIGENROCUHKR-VRAIFKQXSA-N 309.369 2.635 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc2c(c1)NCCO2 587910257 RVLMJLQMZJNXJM-UHFFFAOYSA-N 300.745 2.948 30 1 DFEF CCCCCCCCSC[C@H](O)[C@@H]1OC(O)=C(OC)C1=O 100904215 OTVSCWLBSPPCFD-AAEUAGOBSA-N 318.435 2.782 30 1 DFEF O=S(=O)([C@@H]1O[C@H]1c1ccc(Cl)c(Cl)c1)N1CCCC1 26291453 YLUHXBSEKLIFNG-RYUDHWBXSA-N 322.213 2.816 30 1 DFEF CCC1=CC(=O)[C@]2(C)[C@H](OC(=O)[C@H]3CCCN3)CC(C)=CC[C@H]12 2356717007 DLPUOZGNMZKXKB-FXRXJOCMSA-N 317.429 2.932 30 1 DFEF Cc1ccc(/C(=N/O)N2C[C@H]2C)c(OCc2ccccc2F)n1 72180189 LHWVYMDHBQJHFK-RRVDZASSSA-N 315.348 2.948 30 1 DFEF CCN/C(N)=N/c1nc2ccc(OC(F)(F)F)cc2s1 49072687 NZRZGHQLGBBFEV-UHFFFAOYSA-N 304.297 2.751 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(NN)c2cn[nH]c2c1 587908046 ZWVBBTOFJWMBRV-UHFFFAOYSA-N 312.760 2.910 30 1 DFEF CC(=O)O[C@H]1CC2=C([C@@H](C)C1)[C@](C)(O)c1c(C)coc1C2=O 207327087 AQTVCCKVEYDMFY-ZQOXVEAGSA-N 304.342 2.650 30 1 DFEF CC1(C)CC(=O)C(=CNc2ccc([N+](=O)[O-])cc2F)C(=O)C1 1857774301 OQSXNMWEPSLGPB-UHFFFAOYSA-N 306.293 2.988 30 1 DFEF CCNC[C@]1(C)[C@H]2CC[C@H](C)[C@@]13C[C@@H](C=O)C(C(=O)O)=C3C2 2356535058 NBMYGUUOMXQQFL-NUTGUDPMSA-N 305.418 2.638 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3C[C@@H]4C[C@H]3C[C@H]2C4)cc1 73390269 DJQRNONZIDNZMM-CKXAWRPWSA-N 304.415 2.695 30 1 DFEF CCOC(=O)[C@H]1C(=O)C=C(N2CCCC2)C[C@H]1c1ccccc1 40420236 ICWJCHBOLDYCLJ-FUHWJXTLSA-N 313.397 2.902 30 1 DFEF COc1ccccc1[C@H](O)c1nc(/C(O)=N/C(C)C)cs1 82079115 OLBLENQKUAYMQZ-ZDUSSCGKSA-N 306.387 2.946 30 3 DFEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(N)=O)cc2[nH]1 587191855 SOPZUJUSDZDVTQ-SNVBAGLBSA-N 306.325 2.673 30 1 DFEF CN(C(=O)c1ncc(C#Cc2cccc(F)c2)cn1)C(C)(C)C 203539585 PBYISPNTWUWROS-UHFFFAOYSA-N 311.360 2.886 30 1 DFEF C=CCNC(=O)[C@H](CCCC)N(CC=C)C(=O)c1cccnc1 28952888 OWAZRCZRFHEXDP-INIZCTEOSA-N 315.417 2.571 30 1 DFEF CCCC[C@H](O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 26483345 HDNNPNXKKGRZKG-NSHDSACASA-N 304.342 2.560 30 1 DFEF N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(N)c([N+](=O)[O-])c1 40951520 YUHIMPNYDXOOKQ-UHFFFAOYSA-N 300.230 2.749 30 1 DFEF C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3)[C@@H]2CC1 43122099 DOMMRWACTLYMQL-RVWSHRBGSA-N 319.445 2.918 30 1 DFEF N#Cc1nc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2nc1C#N 587153059 VMHFCXNGXQZFKT-IUCAKERBSA-N 322.278 2.646 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(C)c[n+]1[O-] 587912037 DHDHEFBMOFEFHG-UHFFFAOYSA-N 318.716 2.598 30 1 DFEF COc1ccc2c(=O)c(C#CCOC(=O)CC(C)C)coc2c1 64560367 AXRJQUGQHBOWHF-UHFFFAOYSA-N 314.337 2.742 30 1 DFEF COc1cc2c(cc1OC)C1=CC(=O)[C@@H](O)C(C)(C)[C@H]1CC2 2356873792 YIVUJZNZOATVTM-SUMWQHHRSA-N 302.370 2.619 30 1 DFEF COc1cc(/C=C/C(=O)c2c(O)cc(O)cc2OC)ccc1O 45338886 HEFJHSCBBUQLMD-GQCTYLIASA-N 316.309 2.717 30 1 DFEF C=C1CC/C=C(\C(=O)O)C[C@@H](OC(C)=O)CC(C)(C)C[C@@H]1O 238753121 VIGQBUBQFBUMBF-YGTTZKIMSA-N 310.390 2.837 30 1 DFEF CC1=C2OC3=C[C@@H]4CCCC[C@@H]4O[C@@H]3[C@H]2C(=O)C(C)(C)C1=O 2356337456 VTIBBMCUVBSEMI-UHXUCMFUSA-N 302.370 2.926 30 1 DFEF CC#C[C@H](CC(=O)O)c1ccc(Oc2nccnc2C#N)cc1 71331403 QPIICQXBXFBNLV-CYBMUJFWSA-N 307.309 2.722 30 1 DFEF C[C@]1(C=O)[C@H]2CC[C@@]3(C)O[C@@]14C(=O)c1ccccc1C(=O)C4=C[C@@H]23 31168257 NSNGIRMJTMEZBF-YJKZWKBDSA-N 322.360 2.765 30 1 DFEF biogenic,in-vitro N#Cc1c(N)nc2c(c1[C@@H]1CCOC1)CCc1cc(O)ccc1-2 71759395 LMLAUBBESCIVAD-LLVKDONJSA-N 307.353 2.511 30 1 DFEF COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C)C1 15150291 ZFNNECVFPZCUIB-RKDXNWHRSA-N 302.326 2.577 30 1 DFEF biogenic CO[C@H]1[C@H](/C(C)=C/CC=C(C)C)[C@]2(CC[C@H]1OC(N)=O)CO2 13588331 XFPQGEYNZREUNE-NFIWKHBSSA-N 309.406 2.947 30 1 DFEF C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O 169621799 BDTCDYJFOLOAGO-KOUJMVCDSA-N 302.414 2.770 30 1 DFEF N#Cc1c(-c2ccc3ccn(Cc4ccncc4)c3c2)[nH][nH]c1=N 1857598031 MOYIETQNOXXROV-UHFFFAOYSA-N 314.352 2.759 30 1 DFEF COc1ccc(C(=O)C=Cc2cc(O)c(OC)c(O)c2)c(O)c1 2356744867 NAQKTACKUWLLGQ-UHFFFAOYSA-N 316.309 2.717 30 1 DFEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@H]1C 40872830 MBSGLTDLXRVGJU-YMTOWFKASA-N 308.765 2.819 30 1 DFEF C=CCC[C@H]1CN(CC=C)S(=O)(=O)c2c(F)cccc2O1 96021247 KTGXVVXVQWESHQ-LBPRGKRZSA-N 311.378 2.730 30 3 DFEF C[C@@]1(C=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353758 MAEFWSQZBRAQCS-RDJZCZTQSA-N 300.285 2.848 30 1 DFEF CCCOC1=CC(=O)/C(=C/NNc2ccccc2[N+](=O)[O-])C=C1 13120596 PHXGGCZQCZALTB-VAWYXSNFSA-N 315.329 2.845 30 3 DFEF COc1ccc(-c2nc(C#N)c3nc[nH]c3n2)cc1C(F)(F)F 58583891 YTVQPMYKXWVGGZ-UHFFFAOYSA-N 319.246 2.919 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccnc1)([C@H](C)C#N)O2 587396084 WRMFRJGOLDGZJG-XIKOKIGWSA-N 307.353 2.993 30 1 DFEF C=CCCCCCCCCC(=O)N[C@H]1CCC(=O)N(C)C1=O 13558657 WHDQNPSQHZVPOF-AWEZNQCLSA-N 308.422 2.557 30 1 DFEF CC1(C)C(=O)c2ccc(C#N)cc2[C@@H](Oc2ccccn2)[C@@H]1O 13832186 WRFGIINLUWXDIW-WBVHZDCISA-N 308.337 2.657 30 1 DFEF Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C#N)cc1 38219703 OEZMIRLZJVXIIC-UHFFFAOYSA-N 305.337 2.892 30 1 DFEF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3)[C@@H]2CC1 84729069 DOMMRWACTLYMQL-CTODVFKMSA-N 319.445 2.918 30 1 DFEF N#Cc1ccc(CNC(=O)Nc2ccc3nnsc3c2)cc1 95582009 IXDCMCYBIRXYCO-UHFFFAOYSA-N 309.354 2.885 30 1 DFEF O=C(CCC#Cc1ccccc1O)NC1=C(C(=O)O)CCCC1 1772622764 VQCCMDSEWPNDQX-UHFFFAOYSA-N 313.353 2.553 30 1 DFEF O=[S@]1NC(Cc2coc3c(Cl)cc(Cl)cc23)=NO1 34371916 YHJJFMHXDORUKF-SFHVURJKSA-N 305.142 2.794 30 1 DFEF C[C@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@@]43CO)[C@H]1CC[C@@H]2O 261177020 VCNZMBLUQMGTAY-DYRALMAWSA-N 304.430 2.852 30 1 DFEF C/C(=N\N=C1NC(=O)CS1)c1ccc(Cl)c(Cl)c1 473160490 YCSGXWPSZHUQSG-GIDUJCDVSA-N 302.186 2.936 30 1 DFEF C=C1O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(C)=O)[C@H]2C1=C 2356401348 ZXWYHLPEHRKPMY-QGIRCVMDSA-N 302.370 2.804 30 1 DFEF CN1CCC[C@@H](c2cccc(S(=O)(=O)OC(F)(F)F)c2)C1 26834189 VKNHFSKLNDTLQM-LLVKDONJSA-N 323.336 2.721 30 1 DFEF COc1cccc(O/C(=N/Nc2ccccc2C#N)C(C)=O)c1 26267202 XIMUKSOQRZZHCB-LVZFUZTISA-N 309.325 2.960 30 1 DFEF N/C(=N\C(=O)c1cccs1)NCCCCc1ccccc1 26850172 UAHRZSFLMXMQQA-UHFFFAOYSA-N 301.415 2.816 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(O)c2cncnc12 587911929 YHCWPVRWBMLUMW-UHFFFAOYSA-N 311.728 2.792 30 1 DFEF C=C[C@]12C=CC[N+]3([O-])CC[C@@]4(c5ccccc5NC(=O)[C@H]4C1)[C@H]23 14588279 DMHPCPPIMHXMFB-VNGSBVDDSA-N 308.381 2.726 30 1 DFEF CCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O 103274556 SUCWKEBEXAAQHI-UHFFFAOYSA-N 305.131 2.616 30 1 DFEF Cc1coc2cnc(C(=O)Nc3ccc(C#N)cc3C(=O)O)cc12 28887137 MJODPNMHUMWRRU-UHFFFAOYSA-N 321.292 2.958 30 1 DFEF CN(C)C1=CC(=O)/C(=C(\S)Nc2ccccc2)C(N(C)C)=C1 61871791 MVWKPIKPOWKGJK-MSUUIHNZSA-N 315.442 2.714 30 3 DFEF N#Cc1cc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2cc1C#N 586907478 MALKCRWQSCULLU-JTQLQIEISA-N 316.320 2.887 30 1 DFEF CCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Cl 1857573095 AWCVIGOOWLEUQL-MKMNVTDBSA-N 313.814 2.737 30 1 DFEF C=C1C[C@@]23C[C@H]1CC[C@H]2[C@@]12C=CC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O 100826188 WKDIZCSRKTURDM-GHKKNHRNSA-N 314.381 2.941 30 1 DFEF endogenous,in-man C[C@H](CCC(=O)O)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3 2356534610 GFKPPJZEOXIRFX-OAGQMLSPSA-N 320.385 2.591 30 1 DFEF O=c1[nH]c2ccccc2cc1/C=N/Nc1ccc([N+](=O)[O-])cc1 36748283 WPOQHAXQJJWSLQ-LICLKQGHSA-N 308.297 2.882 30 1 DFEF CCOC(=O)[C@]1(CC#N)c2c(F)cccc2C[C@H]2CCCN21 963115718 XKSBZFCATVWMIH-DYVFJYSZSA-N 302.349 2.518 30 1 DFEF C=CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O 1857560342 SPSRAFOXVSNAJA-UHFFFAOYSA-N 321.380 2.884 30 1 DFEF C=C1CC[C@H]2CCC(=O)[C@@](O)([C@H](O)CC(C)=CC(=O)C1)C2(C)C 2356409184 BGLFCTUQGKZUGQ-POZUXBRTSA-N 320.429 2.729 30 1 DFEF C=CCN(C)C[C@@H](C(=O)Nc1c(C)cccc1C)N(C)CC=C 84403479 UFASHKQOHOLXIE-KRWDZBQOSA-N 315.461 2.846 30 1 DFEF COc1ccc(/C=C/C(=O)O/N=C/c2ccco2)cc1OC 473121848 HOHVUDILANUITI-BRHQFWLOSA-N 301.298 2.887 30 1 DFEF CCOCCOCc1nc2cc(C#N)cc(Br)c2[nH]1 587779313 ZKNOWUCTUQSGAV-UHFFFAOYSA-N 324.178 2.750 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccco1)([C@@H](F)C#N)O2 587382323 LPEWTRSEOFRJHK-XJKSGUPXSA-N 300.289 2.893 30 1 DFEF COc1ccc2c(c1)[C@]1(C(=O)C=CN(C)[C@@H]1C)N(C(C)C)CC2 962091597 OOHLZMVAWQZEFC-AUUYWEPGSA-N 314.429 2.574 30 1 DFEF COc1ccc(OC)c(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1 111267156 LWQIDTVKKPEDJK-GQCTYLIASA-N 316.309 2.567 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=S)[C@@H]1O 26280638 SUIXARNJWBREQB-CABCVRRESA-N 302.399 2.554 30 1 DFEF C=CCN1CCc2cc(O)c(O)cc2[C@@H](c2ccc(O)cc2)C1 27323000 CLBZXLQZQXTQMX-QGZVFWFLSA-N 311.381 2.979 30 1 DFEF COc1cc(O)c(/C=C/C(=O)c2cc(O)ccc2O)c(OC)c1 299819917 GKWKPCQXKSIKEP-GQCTYLIASA-N 316.309 2.717 30 1 DFEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccncc1)[C@@H](C2)C3=O 587435199 CJMCZUGNNZHKCU-KBXCAEBGSA-N 306.321 2.647 30 1 DFEF O=C(CCCCCCNC(=O)c1cc2ccccc2o1)NO 13490042 AODDGDOWRMKCOY-UHFFFAOYSA-N 304.346 2.619 30 1 DFEF CC(C)[C@H](CO)NCc1cccc(C#Cc2ccc(F)cc2)n1 204415774 WFQJMGFCTQUZAR-IBGZPJMESA-N 312.388 2.727 30 1 DFEF Cc1ccc(NC(=O)c2cc(N(C)C)ccc2[P+](=O)O)cc1 61854994 RUVQXBVBCMGRQK-UHFFFAOYSA-P 317.305 2.673 30 3 DFEF CCOC(=O)Nc1cc(N/N=C/c2ccccc2)c2[nH]cnc2n1 27732539 UGPKHAUQXRUKLX-DJKKODMXSA-N 324.344 2.972 30 1 DFEF C[C@@]12CCCN1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O 40584753 WKJVAAQCWXUFGP-AWEZNQCLSA-N 323.274 2.898 30 1 DFEF C[C@@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@@]43CO)[C@H]1CC[C@H]2O 261177022 VCNZMBLUQMGTAY-UGIQPEPBSA-N 304.430 2.852 30 1 DFEF Oc1ccc(-c2nnc(S)n2/N=C/c2cccc(O)c2)cc1 473132457 STOLNHQCLNIHML-CXUHLZMHSA-N 312.354 2.527 30 1 DFEF CCCCCCC[C@H](O)c1ccc(CCC(N)(CO)CO)cc1 44307651 FPRPJRRMSPRIRR-SFHVURJKSA-N 323.477 2.695 30 1 DFEF CC1=C2C[C@@H](CC1=O)[C@@H]1[C@H](O)C=C3C[C@H](O)CC[C@@]3(C)[C@@H]1C2 2356401866 RIMPCUWIKXGVBB-FXLRECSGSA-N 302.414 2.770 30 1 DFEF COC(=O)CN1[C@@]2(C#N)CCCC[C@H]2C[C@H]2CCCC[C@]21C#N 4395939 DLDKEYYKRGCFRJ-YJEJQGFLSA-N 315.417 2.770 30 3 DFEF C#CCN1C(=O)C(C)(C)c2cc(-c3ccc(C#N)n3C)cc(F)c21 29132961 AGOFKDOBYNWSDB-UHFFFAOYSA-N 321.355 2.960 30 1 DFEF C=C1[C@H]2C[C@H]3N(C=C2C(C)=O)CC[C@@]32c3ccccc3N(C)[C@H]12 2356493412 RYXWWIVPQUVOHD-LMFCIFFHSA-N 306.409 2.880 30 1 DFEF C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1[C@@H](O)CCC2(C)C 15165361 GEWNOYPIMWDSBC-CABZTGNLSA-N 312.365 2.934 30 1 DFEF biogenic O=C1Cc2ccccc2/C1=C\c1ccc2c(c1C(=O)O)OCO2 95920890 WRNAEMYUELGDPO-NTUHNPAUSA-N 308.289 2.779 30 1 DFEF in-vitro CC(=NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccn1 254093751 PTOHINKLMXPSKL-UHFFFAOYSA-N 315.358 2.700 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccn([C@@H](C)C(=O)O)n1 587913162 IZRCHMJTCDQCBV-JTQLQIEISA-N 304.733 2.591 30 1 DFEF C#CCn1cc(-c2cnc(N)s2)c(=O)c2cc(F)cc(F)c21 1772582808 GULXJYBLZIOIAD-UHFFFAOYSA-N 317.320 2.619 30 1 DFEF C#C[C@]1(O)CO[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@]21C 26992289 JXSFWBDECFNFEC-YHDCXSKOSA-N 312.409 2.904 30 1 DFEF CCCCCN1CCN(c2nc3ccccc3nc2C#N)CC1 26657632 UOVUCHBJEKRVRA-UHFFFAOYSA-N 309.417 2.814 30 1 DFEF N#Cc1cn(CC2CC2)c2ccc(-n3cc(C(=O)O)cn3)cc12 68266913 MHZLIWHOFCJYKU-UHFFFAOYSA-N 306.325 2.807 30 1 DFEF COc1ccc(/C=N/N=c2\[nH]ccs2)cc1Br 33378095 CFKUUSOBHDZLKB-VGOFMYFVSA-N 312.192 2.782 30 1 DFEF CCN(CC)CCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O 1911570944 YCCFNCZDHHUZDS-UHFFFAOYSA-N 323.396 2.757 30 1 DFEF CC#C[C@@]1(O)CC[C@@]2(CCO)c3ccc(O)cc3CC[C@@H]2C1 40860342 PMYMWDFTZIXYCW-LZQZEXGQSA-N 300.398 2.513 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C#N)cc2nn[nH]c12 587911905 WZSQBPZFANJXRR-UHFFFAOYSA-N 308.728 2.891 30 1 DFEF COc1ccc(Cl)cc1C#Cc1nc(C=O)ccc1OC 587910431 AMPWUDAFFOEGFJ-UHFFFAOYSA-N 301.729 2.965 30 1 DFEF C=C(CC(C)C)OCC[C@@H](O)C=CC=CC#CC#CC=CCO 2356364557 YQTRVQAQAWOBCQ-FQEVSTJZSA-N 314.425 2.982 30 1 DFEF N#Cc1nc2nc(-c3coc4cc(F)ccc34)[nH]c2nc1C#N 587174840 MSCVVINYYIRGAB-UHFFFAOYSA-N 304.244 2.649 30 1 DFEF CC(=O)O[C@@H]1C=C(C(=O)O)CCC=C(C)C(=O)C=CC1(C)C 2356388982 CAWJVIXEBADTAC-OAHLLOKOSA-N 306.358 2.821 30 1 DFEF C=C1[C@@H](O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)CO)[C@@H]2C[C@@H](O)[C@@H]1C3 2356535871 LJSYRQSDMJDHAQ-RZUJNUHGSA-N 320.473 2.889 30 1 DFEF COc1cc2c(cc1OC)C1=CC(=O)[C@@H](O)C(C)(C)[C@@H]1CC2 2356873789 YIVUJZNZOATVTM-CXAGYDPISA-N 302.370 2.619 30 1 DFEF Cc1n[nH]c2c(CO)ccc(Oc3cc(C#N)cc(C#N)c3)c12 40901376 GYIOHTJWSJFTCV-UHFFFAOYSA-N 304.309 2.899 30 1 DFEF CCOC(=O)[C@H]1CC=C(C(C)C)[C@]12C=CC(=O)[C@@H](OC(C)=O)C2 653810057 RNBIJAQVOUJNKM-UWWQBHOKSA-N 320.385 2.599 30 1 DFEF C[C@H](Cc1nc2cc(C#N)cc(Br)c2[nH]1)N(C)C 587191046 KLDSMQIZKYPXIC-MRVPVSSYSA-N 307.195 2.690 30 1 DFEF N#CCN1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587514177 MHONLGDGGODMCA-UHFFFAOYSA-N 310.397 2.889 30 1 DFEF CC(C)[C@H](CO)NCc1cccc(-c2ccc(F)c(C#N)c2)n1 204416169 BWDMOQHIGLIHQP-SFHVURJKSA-N 313.376 2.866 30 1 DFEF CCN(C)C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21 139827378 IOJRINOHGKXMLW-JAOVYUKBSA-N 307.434 2.774 30 1 DFEF C=C1C=C[C@@H](O)[C@]2(C)C[C@@H](OCC(C)C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12 238756011 XSAKEXZLCIMBAO-CFHZMDMSSA-N 318.413 2.639 30 1 DFEF C=CCc1cc(C(C)=O)c(O)cc1OCCCCCC(N)=O 13650586 PDARGDQBTNTRHQ-UHFFFAOYSA-N 305.374 2.748 30 1 DFEF C[C@@H](N/C(=N/c1ccc(C#N)cc1)NCC(=O)O)c1ccccc1 16051704 QBIFEYLZKPFJHE-CYBMUJFWSA-N 322.368 2.571 30 1 DFEF C=CCc1cc(OC)c(OC[C@@H](O)C(C)(C)OCC)c(OC)c1 14680163 JATUGVXYGMBZHR-MRXNPFEDSA-N 324.417 2.987 30 1 DFEF biogenic COc1ccc([C@@]2(CCN(C)C)C=CC(=O)CC2)cc1OC 85953265 HLUBCMPIISFQMY-SFHVURJKSA-N 303.402 2.812 30 1 DFEF CCc1ncnc(N2CCCCC2)c1C#Cc1ccc(NC)nc1 149304137 AIZZNZJPGXQXCX-UHFFFAOYSA-N 321.428 2.866 30 1 DFEF C[C@H](N=C1C=C(O)c2cccnc2C1=O)[C@@H](O)c1ccccc1 1857622640 LIMIJZWHZNGVBU-APPDUMDISA-N 308.337 2.740 30 1 DFEF C=C([C@H](O)C=CC(C)(C)O)[C@@H]1C[C@H](O)[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@H]12 2356413278 VUSWSCOSLIOLCY-BTQCKDKQSA-N 320.473 2.910 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3C[C@H]4[C@H](CC[C@@H]24)C3)cc1 6005822 KGDFSOFNEIUXNM-RYBMKMLPSA-N 304.415 2.695 30 1 DFEF CC1=CC(=O)C[C@@](C)(C(F)(F)F)[C@]1(O)/C=C/C(C)=C\C(=O)O 26672031 YTKWREVWVRILSP-UJJMOODCSA-N 318.291 2.792 30 1 DFEF C=C(COC(=O)C(C)=CC)[C@@H]1Cc2cc(C(C)=O)c(O)cc2O1 2356573902 DZHQVWBZRCOUHU-INIZCTEOSA-N 316.353 2.964 30 1 DFEF C=C[C@H]1CC[C@]23C[C@@H]4[C@H](C)C(=O)[C@H]5O[C@]54[C@@]2(C)C[C@H](O)[C@]13C 1772602243 QWIJMFGHPKWGBS-UEIIUFPNSA-N 302.414 2.722 30 1 DFEF CC(C)Oc1ccc(-n2cc(-c3ccncc3)nn2)cc1C#N 1857768162 CVCLEJVIJHOKKC-UHFFFAOYSA-N 305.341 2.988 30 1 DFEF C/C(=N\NC(N)=S)[C@@H](C)Oc1ccc(Cl)c(Cl)c1 103257700 NXPBTKVPMPQFET-LHGJSEJASA-N 306.218 2.970 30 1 DFEF CN(C)C1CSC(C#N)(c2ccc([N+](=O)[O-])cc2)SC1 103191724 ZFQHTDNYCXINOW-UHFFFAOYSA-N 309.416 2.681 30 1 DFEF O=C(Nc1ccc(F)cc1)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2 66258519 BVEWFTIBKOIQJC-HFQSWYCISA-N 312.300 2.794 30 1 DFEF O=C1N[C@H](C(=O)O)CSCCCCCCCC[C@@H]1CS 13834126 QUJBSFHTAGTYEJ-NEPJUHHUSA-N 319.492 2.579 30 1 DFEF CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CO1 8860619 HUCGUDGQYHGRBC-KRWDZBQOSA-N 304.342 2.765 30 3 DFEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](O)(CO)[C@H]1C[C@@H]3O 103291678 CBTYVMGUIKYRIF-KYQPOWKGSA-N 306.446 2.643 30 1 DFEF O=[N+]([O-])c1cnc(-c2nc(/C=N/N3CCCCC3)cs2)s1 38816475 QUZTXHBBHOTJJX-MKMNVTDBSA-N 323.403 2.995 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn(-c2cnccn2)c1 587908800 CHIVNGAOXHDKQQ-UHFFFAOYSA-N 310.744 2.724 30 1 DFEF C=C[C@H]1C[n+]2ccc3c([nH]c4ccc(OC)cc43)c2C[C@@H]1CCO 14722632 OLUWQJAWTFFPFA-KBPBESRZSA-O 323.416 2.974 30 1 DFEF N#Cc1ccc(NC(=O)N[C@H](CC(=O)O)c2ccccc2)cc1 26504616 RIUYSXQHXWKBSH-OAHLLOKOSA-N 309.325 2.896 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(CC(=O)O)ccn1 587913202 KJTULCISVHYTTN-UHFFFAOYSA-N 301.729 2.771 30 1 DFEF NC(=O)N1CCc2sccc2[C@@]12C=CC(=O)c1ccccc12 962719307 WENRTMIVOXDJGL-KRWDZBQOSA-N 310.378 2.681 30 1 DFEF N#Cc1ccc(NC(=O)N2CCCCc3ccc(C=O)nc32)nc1 1772587091 MBNIEIXGGYJKIK-UHFFFAOYSA-N 321.340 2.536 30 1 DFEF COc1nc(OC)nc(Sc2ccc(Cl)cc2C#N)n1 1857610135 AMALTKNJWXRKTR-UHFFFAOYSA-N 308.750 2.565 30 1 DFEF O=C(O)c1ccc2c(c1)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O 1857620359 IHNLTUPMAQYKPJ-AUWJEWJLSA-N 323.260 2.756 30 1 DFEF CC(C)/C(=N\C(=N\c1ccccc1)N1CCOCC1)N(C)C 100794687 VALXDMWFNNLRNG-XTCPURHUSA-N 302.422 2.622 30 1 DFEF NC(=S)N/N=C(/c1ccccc1)c1nccc2ccccc12 103195542 JSYLEKKWUWJXQG-HKWRFOASSA-N 306.394 2.820 30 1 DFEF C=C(C)[C@@H](Cc1c(OC)c2ccccc2n(C)c1=O)OC(C)=O 15149442 IMKUHLXTRHRPOE-MRXNPFEDSA-N 315.369 2.597 30 1 DFEF biogenic C=C([C@@H](O)/C=C/C(C)=O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299851783 JSPRVNRJZLYISA-QJMRRMFMSA-N 304.430 2.728 30 1 DFEF O=C1Cc2ccc(O)c(c2)-c2cc(ccc2O)CCC[C@@H]2O[C@H]12 13311654 YYUXZTCLYHHDNI-RBUKOAKNSA-N 310.349 2.980 30 1 DFEF biogenic COc1cc(-c2cc(/C=C/C(C)=O)[nH]n2)cc(OC)c1OC 1857744722 JMINHSZOEUWDFM-AATRIKPKSA-N 302.330 2.705 30 1 DFEF O=C(/C=C(\O)c1ccc(Cc2ccc(F)cc2)[nH]1)c1nc[nH]n1 100997918 SWCWRURSMKPQTK-ZSOIEALJSA-N 312.304 2.645 30 1 DFEF CC(=NCCc1ccccn1)c1c(O)n(C)c2ccccc2c1=O 2356869431 XLUGAVGEHDFYRN-UHFFFAOYSA-N 321.380 2.691 30 1 DFEF COc1ccccc1-c1c(C#N)c(N)nc2sc(C#N)c(N)c12 95598431 IWXJIMREDYNBCA-UHFFFAOYSA-N 321.365 2.880 30 1 DFEF COc1cc(O)c2c(c1O)C/C(C)=C\CC[C@@]1(C)O[C@@H]1C2=O 96921321 GZXQQAXUUCDUEA-VANPALJFSA-N 304.342 2.729 30 1 DFEF CC(=O)/C(=C/c1ccccc1)c1ccc2c(O)nc(O)nc2n1 587562059 XPWFNRZECBNMQB-LCYFTJDESA-N 307.309 2.566 30 1 DFEF N#Cc1cc(Cl)c2[nH]c(CS(=O)(=O)C3CCCC3)nc2c1 586924132 INBPSWRMLSXSEO-UHFFFAOYSA-N 323.805 2.945 30 1 DFEF CCO/C(O)=C(/C=CC(=O)C(=O)N(C)C)Sc1ccccc1 1857561191 ZXQUXVVVJPWAQS-IJCJRERBSA-N 321.398 2.756 30 1 DFEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@]12O 2356311370 JPSFSZXAYMJGAK-HAYURNKSSA-N 300.398 2.978 30 1 DFEF CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)Nc1cccc(C)c1C 36330470 QCDWTMFXTPGXRM-PEYYIBSZSA-N 323.506 2.503 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2[C@H](NCc2ccccc2)[C@@H]1O 96892940 SCWHDFQWIPKECK-ROUUACIJSA-N 308.381 2.921 30 1 DFEF N#Cc1cc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c2cc1C#N 587155608 JBUYOLNJQWPNRE-SCLBCKFNSA-N 317.327 2.787 30 1 DFEF Cc1cc2c(cc1F)[C@H](c1cnn3ccc(C#N)cc13)NCC2 962089101 GANUBVFQNQLFEM-GOSISDBHSA-N 306.344 2.889 30 1 DFEF Cc1cnc(NC(=O)CCCOc2cc(C#N)ccn2)s1 1857596034 NKBQAZCTPKOQSG-UHFFFAOYSA-N 302.359 2.516 30 1 DFEF O=C1C=C(Nc2ccccc2)C(=O)c2c1cnc1c2C(=O)CCC1 101907112 RVRLRVDUAMXCAJ-UHFFFAOYSA-N 318.332 2.976 30 1 DFEF N#Cc1ccc(NC(=O)N[C@@H](CC(=O)O)c2ccccc2)cc1 26504619 RIUYSXQHXWKBSH-HNNXBMFYSA-N 309.325 2.896 30 1 DFEF CCCCCCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO 34800361 XURQHWANHULUKZ-KGLIPLIRSA-N 300.395 2.737 30 1 DFEF COc1ccc(Oc2ncccc2/C(=N/O)n2ccnc2)cc1 72180119 IHQATJJUJXSTOO-CYVLTUHYSA-N 310.313 2.763 30 1 DFEF C[C@H](C#N)c1cccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587188354 QLYJXUNGVIDEHG-LLVKDONJSA-N 315.340 2.833 30 1 DFEF Cc1coc2c1/C(=N/N=C(N)N)C[C@@H](c1ccccc1Cl)C2 13474690 ALPYJJRXHJFYNZ-MDSXTQFQSA-N 316.792 2.949 30 1 DFEF CC(C)(C)NC(=O)N[C@@H]1Cc2cc(C#N)ccc2OC1(C)C 29390429 AIKUVOULUUHQAG-CQSZACIVSA-N 301.390 2.738 30 1 DFEF CC(C)(C)OC(=O)[C@@H]1C[C@H](CC#N)CN1C(=O)OC(C)(C)C 2356859724 TYAKBMHYRVYFOQ-RYUDHWBXSA-N 310.394 2.867 30 1 DFEF COC(=O)[C@]1(C#N)CC(=O)N(c2ccccc2)[C@@H]1c1ccccc1 203469992 RECDPJSUGHRCNK-MJGOQNOKSA-N 320.348 2.848 30 3 DFEF CC[C@@H](CO)/N=C/C1=C(O)[C@H](C(=O)c2ccccc2)CCC1=O 101765759 CZBUGKDYZVVMSA-YVTGBJBKSA-N 315.369 2.502 30 1 DFEF CC(=O)O[C@@H]1C[C@H]2[C@H](C)C(=O)O[C@H]2C=C(C)CC[C@]2(C)O[C@@]12C 2356406662 CICCQDMWSPEONI-WUPKXLQISA-N 322.401 2.774 30 1 DFEF C[C@]12C=CC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2356480580 JCJRNURQXRSFJI-SDSRHLSHSA-N 300.398 2.834 30 1 DFEF C/C(=N/NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccn1 33493313 PTOHINKLMXPSKL-YVLHZVERSA-N 315.358 2.700 30 1 DFEF C=CCn1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)OC)CN(C)[C@H]1C2 40676345 KPXSJGBSVOMSBS-ZVZYQTTQSA-N 324.424 2.960 30 1 DFEF C#C[C@]1(O)C[C@@H]2CC[C@@H]3[C@@H](CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C)[C@H]2C1 29481888 BSPAFVDFUSGBNP-JRRMKBMNSA-N 312.453 2.978 30 1 DFEF C=CCN1C(=O)S[C@@H](Cc2nc3c(C)ccc(C)c3[nH]2)C1=O 587039131 QAKWDDLJLFWSKK-NSHDSACASA-N 315.398 2.972 30 1 DFEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)C2)N1 587824150 UVHQUYKUMUPZJG-CLAHSXSESA-N 310.166 2.847 30 1 DFEF CC(C)[C@]12C[C@@H]3CC[C@@H]4C5=C(CC[C@H]4[C@@]34O[C@H]4[C@H]1O2)C(=O)OC5 69482006 BSBPVIYABZQDMR-HEVFGJGPSA-N 316.397 2.611 30 1 DFEF biogenic,in-vitro C=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@]23[C@H](CC1)CC[C@H]3C(C)(C)O 2356520192 DNOGTRGEAOSCKT-HKQXQEGQSA-N 322.445 2.571 30 1 DFEF CCC1=CC(=O)[C@]2(C)[C@H](OC(=O)[C@@H]3CCCN3)CC(C)=CC[C@H]12 2356717008 DLPUOZGNMZKXKB-LORHWOILSA-N 317.429 2.932 30 1 DFEF C[C@@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1[C@H](O)CCC2(C)C 15165363 GEWNOYPIMWDSBC-BXKDBHETSA-N 312.365 2.934 30 1 DFEF biogenic O=C(O)CCCCCO/N=C(/c1ccccc1)c1cnccn1 13759482 HKCTZFLYWBFZLN-JZJYNLBNSA-N 313.357 2.891 30 1 DFEF CC(=O)O[C@@H]1C(C)=CCC[C@@]23O[C@@H]2[C@@H](OC3=O)c2c(C)coc21 2356340821 YXNGCNVNGXWHLX-DUFGSWQCSA-N 318.325 2.668 30 1 DFEF CO[C@@H]1C=C(CN2CCCCC2)C(=O)[C@@H](c2ccccc2)O1 103191332 JPBRCOLXWZJYFP-FUHWJXTLSA-N 301.386 2.712 30 1 DFEF C=C(C)[C@@H]1CC2=C(O1)N(C)[C@@H]1C(OC)=CC(OC)=CC1=C2OC 2356869442 XLZPOXHELGGYBP-HOCLYGCPSA-N 317.385 2.852 30 1 DFEF O=C1C=CN(C(=O)/C=C/c2ccccc2)[C@H](c2ccccc2)[C@H]1O 96938185 YQZDRXHWMSGIRN-UBGMWTFPSA-N 319.360 2.727 30 1 DFEF COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1cccs1 253681630 BQXUWFSQKDGWLS-RQYQNPSISA-N 313.422 2.682 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(O)cc1O 587900710 PYMOUSHWWPKVBO-UHFFFAOYSA-N 318.712 2.858 30 1 DFEF COc1ccc(/C=N\N=C2\CC(C)(C)Cc3n[nH]c(=O)cc32)cc1 13118187 OMELJXJCHYXPCB-ICJSSIGESA-N 324.384 2.574 30 1 DFEF C#C[C@]1(O)CC[C@@H]2[C@@H]3[C@H](O)Cc4cc(O)ccc4[C@@H]3CC[C@@]21C 2356683416 UTFFARAFGUSCPI-SFUSBHMVSA-N 312.409 2.583 30 1 DFEF CC(=O)C[C@@]1(O)C(=O)C(C)=C2OC[C@H](C)c3ccc(C)c1c32 14439249 UTWJVJSYBONGHX-YPMLDQLKSA-N 300.354 2.609 30 1 DFEF biogenic C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O 230091734 WKDIZCSRKTURDM-LUKSSPRQSA-N 314.381 2.941 30 1 DFEF endogenous,in-man C[C@@]12CC[C@H]3C[C@]1(C#N)N(NC(=O)c1ccccc1F)C[C@]32C 13153046 GGQVTTAQLILKDI-PSMGESJCSA-N 313.376 2.875 30 1 DFEF CC1(C)C(=O)O[C@H](O)[C@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)[C@H]1O[C@]41C 100782173 JEZFFKVMFCDTRK-CTILWBDGSA-N 320.429 2.878 30 1 DFEF endogenous,in-man CCNC[C@]1(C)[C@@H]2CC[C@@H](C)[C@]13C[C@H](C=O)C(C(=O)O)=C3C2 85549085 NBMYGUUOMXQQFL-WYEVINAZSA-N 305.418 2.638 30 1 DFEF biogenic,in-vitro COc1cc2c(cc1[N+](=O)[O-])-c1ccc([N+](=O)[O-])cc1C2=NO 263591235 OQBWOFIJTJSWDX-UHFFFAOYSA-N 315.241 2.719 30 3 DFEF C[C@H](O)c1ncc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)s1 587022130 NSFDLNCKMKPKCG-YFKPBYRVSA-N 305.750 2.660 30 1 DFEF O=C(O)CCCCCO/N=C(\c1ccccc1)c1cccnn1 13759470 WSHFHADWHQFDRV-LVZFUZTISA-N 313.357 2.891 30 1 DFEF CC(=O)C=CC=C(C)C(=O)C[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 2356313155 TZWWPDLYFDCQNO-JCGIZDLHSA-N 306.402 2.746 30 1 DFEF C#CCNc1nc(C(C)C)nc2c1nnn2Cc1ccccc1F 4373280 JAABGOFBHBWHOM-UHFFFAOYSA-N 324.363 2.577 30 3 DFEF O=c1on(C[C@H]2CO2)c(-c2ccncc2)c1-c1ccc(F)cc1 29052824 YQNLXUMXARNXAY-AWEZNQCLSA-N 312.300 2.708 30 1 DFEF CCOc1ccc(NC2=CC(=O)c3nc(C)c(C)nc3C2=O)cc1 40861183 GEGGVVAIOIIKBL-UHFFFAOYSA-N 323.352 2.867 30 1 DFEF COc1ccc(-c2c(C#N)n(O)c3cc(C)c(C)cc3[n+]2=O)cc1 377819855 WBXXPUMUHFBAJT-UHFFFAOYSA-N 322.344 2.957 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(C2(O)COC2)cc1 587905819 JNZPQBDALGDAEU-UHFFFAOYSA-N 314.768 2.966 30 1 DFEF C=CC[C@@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]21 13781259 AIOPERPCMDNFTR-SOUVJXGZSA-N 301.342 2.515 30 1 DFEF C/C(=N\NC(=S)NC1CCCCC1)c1ccccc1C(=O)O 28705931 NTBFHETWSDOEHX-WOJGMQOQSA-N 319.430 2.906 30 1 DFEF CC(C)COc1ccc(-c2n[nH]c(-c3ccnc(C#N)c3)n2)cn1 49112369 LNURCRVLTSFAGU-UHFFFAOYSA-N 320.356 2.835 30 1 DFEF N#Cc1cc2nc(C34CCC(CO)(CC3)CC4)[nH]c2cc1C#N 586895475 ISNBTOXTIOQHPU-UHFFFAOYSA-N 306.369 2.891 30 1 DFEF O=C(C=Cc1ccccc1)C[C@H](O)CC=C[C@H]1CC=CC(=O)O1 2356436933 AIRSYDSTHSYQSN-AEFFLSMTSA-N 312.365 2.838 30 1 DFEF CN1CCN(c2ccc(C#N)c(NCCc3ccccc3)c2)CC1 28955736 LLSOFSRIYQUQBV-UHFFFAOYSA-N 320.440 2.965 30 1 DFEF CSC(=N)N/N=C/c1ccc(-c2cn3ccccc3[n+]2C)cc1 26834368 XBRQUHYIGYALOS-YBFXNURJSA-N 324.433 2.652 30 1 DFEF C[C@]12CC[C@@H]3C(=CC=C(O)C(=O)O)C(=O)CC[C@H]3[C@@H]1CCC2=O 2356644524 JRZZGZUMLBSRII-IMEWIIRVSA-N 318.369 2.814 30 1 DFEF CN(c1cccc(C#N)c1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 146991725 AKDQDESXSSPSTG-OAHLLOKOSA-N 318.384 2.545 30 1 DFEF CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cc(Cl)ccc1Cl 13864220 HLZVVLMUAFJYCR-ZJUUUORDSA-N 300.189 2.533 30 1 DFEF O=C(NO)[C@@H](c1ccc(-c2ccnnc2)cc1)c1ccccc1F 1857540734 BIXITDNUBODVDA-KRWDZBQOSA-N 323.327 2.920 30 1 DFEF C=C1CC[C@H]2[C@@H]([C@H]3[C@H]1C1=C(C[C@H](C)C1=O)[C@@H](O)[C@]3(C)O)C2(C)C 59779274 DUFLULHNEVXHJR-MTCSHUKASA-N 316.441 2.872 30 1 DFEF COc1cc2c3c(c1)O[C@@H](c1ccc(N)c(C#N)c1)[C@@H](C2)C3=O 587432479 MLHIWOZLPVBGIQ-UGSOOPFHSA-N 306.321 2.638 30 1 DFEF O=C1ON(C(=O)OCc2ccccc2)C[C@@H]1Cc1ccccc1 1857575408 UAEUMAVBZOWYSC-INIZCTEOSA-N 311.337 2.956 30 1 DFEF C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CCC4=C3C=C[C@@]21CC 2356835324 KQUWZIRAKHNAAC-TZMRYXNNSA-N 324.420 2.694 30 1 DFEF CN(C)c1cc(N/N=C\c2ccc(Cl)cc2)nc(N(C)C)n1 38193531 MZVDBDZUJDCBSC-YVLHZVERSA-N 318.812 2.708 30 1 DFEF O=C1C(=O)C(c2ccc(O)cc2)=C2OCOC2=C1c1ccccc1 14652656 FRYSCMBOMJBOPS-UHFFFAOYSA-N 320.300 2.671 30 1 DFEF biogenic C[C@H]1Cc2cc(Br)c(F)cc2[C@H](/C=N/N(C)C)N1 587753546 HNEUDBAQDSPJDS-UEIKOGQBSA-N 314.202 2.711 30 1 DFEF CN(C(=O)[C@@]12C[C@@H]1/C(=N\O)c1ccccc1O2)c1ccccc1 13909027 OXCHNAWHIAXEFF-QEWANSCZSA-N 308.337 2.679 30 1 DFEF C=CCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)OC(C)=O)OC(C)=O 198868155 BUMLZGQMIFTHPN-AZRNIUEDSA-N 314.381 2.955 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn(C2CCNCC2)c1 587909210 LYJFBSFQOBNJTC-UHFFFAOYSA-N 315.804 2.869 30 1 DFEF CCOc1nc(C#Cc2cc(Cl)ccc2OC)cnc1N 587910928 ZOLLHGXZPCSWTE-UHFFFAOYSA-N 303.749 2.519 30 1 DFEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cccn1C)[C@@H](C2)C3=O 587430321 GQWCOGXEIVGGJN-SCLBCKFNSA-N 308.337 2.590 30 1 DFEF O=C(NO)c1ccc(CNCc2ccc3ccccc3n2)cc1 1772609471 OBOOJCHWZPOZOT-UHFFFAOYSA-N 307.353 2.644 30 1 DFEF C=C1C(=O)OC[C@H]1[C@H](/C=C(\C)CC(=O)C=C(C)C)OC(C)=O 13366287 PESOQZBIMLBDHX-IRZHHCKBSA-N 306.358 2.519 30 1 DFEF CC(C)=CCc1c(O)c(C=O)c(O)c(C(=O)/C(C)=C/O)c1O 101078445 NMWXCGNWIZNTJG-RMKNXTFCSA-N 306.314 2.769 30 1 DFEF O=C1C=C(/N=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2C1=O 103180856 FLVJHAHKGSUDGN-ZDLGFXPLSA-N 306.277 2.820 30 1 DFEF N#Cc1ccc(N/C(=N\CC(=O)O)NCC2CCCCC2)cc1 27866026 BANYGKCBVTZKGX-UHFFFAOYSA-N 314.389 2.581 30 1 DFEF Cc1ccc(/C(=N/O)N2CC=CC2)c(OCc2ccccc2)n1 72183827 GDOMEJDKCZQXEE-JZJYNLBNSA-N 309.369 2.977 30 1 DFEF C[C@]12CC[C@@H]3C(=CC=C(O)C(=O)O)C(=O)CC[C@@H]3[C@@H]1CCC2=O 2356644523 JRZZGZUMLBSRII-FNCVKVGOSA-N 318.369 2.814 30 1 DFEF O/C(=N\c1ccc2nc(-c3cccnc3)nn2c1)c1cccnc1 74387245 BWLLXNCFHCKHDQ-UHFFFAOYSA-N 316.324 2.823 30 1 DFEF C/C=C(\C)C(=O)Oc1cc(C)ccc1[C@@]1(COC(C)=O)CO1 72170682 XRTYDFQPBORLIK-UPKKBRNCSA-N 304.342 2.655 30 1 DFEF C=C1CC[C@@H]2CC[C@H](O)[C@@](O)(C(=O)C/C(C)=C\[C@@H](O)C1)C2(C)C 166786594 AEJPZVZJLAWSDL-NQKBYIIESA-N 322.445 2.521 30 1 DFEF CCCCCCNC(=S)N/N=C/c1cccc(C(=O)O)c1 28705949 WAIVPXALQIYLJU-GZTJUZNOSA-N 307.419 2.763 30 1 DFEF in-vivo COC=C1C(=O)c2c(O)cc(OC)cc2[C@@H]2O[C@@](C)(OC)C[C@H]12 2356444533 YNQDIUITYOXMCO-ZTFRIQLXSA-N 320.341 2.568 30 1 DFEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@@H]3CN3)[C@@H]1CC[C@@H]2O 135673241 MEPHLDMUQLORBN-NPBKEMFKSA-N 315.457 2.831 30 1 DFEF C=C(C(=O)O)[C@@H]1CCC2=C[C@H](OC(C)=O)C(=O)[C@H](C)[C@@]2(C)C1 85888837 JKWVGSLQMFMFGK-PUKHHJTISA-N 306.358 2.511 30 1 DFEF C/N=C(/Nc1cccc([C@@H]2CN3CCSC3=N2)c1)SC 299841800 NTHWWYFAYLNOQK-LBPRGKRZSA-N 306.460 2.907 30 1 DFEF C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)[C@H](O)CC[C@]3(O)[C@@H]2CC1 2356334174 AURMIPBPIOKVRR-OLQIXAPSSA-N 302.414 2.936 30 1 DFEF CCCCCCCCCC[C@@H](N)C(=O)N(O)CC[N+](C)(C)C 64573342 JYYYLPXRCDMONG-MRXNPFEDSA-N 316.510 2.769 30 1 DFEF CC(=NNC(=S)Nc1ccccc1[N+](=O)[O-])c1ccccn1 299814942 MXWJIUNQTNDDFG-UHFFFAOYSA-N 315.358 2.700 30 1 DFEF CC(C)C[C@H](NC(=O)[C@H](CS)[C@H](C)c1ccccc1)C(=O)O 13735635 ZMDNTXJUQVHZCU-YUELXQCFSA-N 323.458 2.952 30 1 DFEF COc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 43069560 FUGPJFROMMHCJY-UHFFFAOYSA-N 303.709 2.654 30 1 DFEF CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](N)CO 85895238 CQKNELOTFUSOTP-RAIGCOBESA-N 315.498 2.895 30 1 DFEF in-man CC(=NNC(=S)N1CC2CCC(CC2)C1)c1ccccn1 263591208 MMEBJLATRATDOX-UHFFFAOYSA-N 302.447 2.802 30 3 DFEF O=C1Cc2cc(Cc3ccc(Cl)cc3)ccc2C(=O)N1O 299863728 PSTMPEQPXUWBFA-UHFFFAOYSA-N 301.729 2.845 30 1 DFEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)n(C)n1 587911276 CCJMBPCKGGIGGO-UHFFFAOYSA-N 318.760 2.659 30 1 DFEF C#Cc1ccc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(F)c1 963037274 VMFYZCBMKGJLBE-RNODOKPDSA-N 320.367 2.950 30 1 DFEF COc1ccc(/C=C/C(=O)c2ccc(O)c(OC)c2O)cc1O 205190220 GGHAEUHXUHWFII-ZZXKWVIFSA-N 316.309 2.717 30 1 DFEF C=C(C)[C@H](OCC)[C@@H](O)c1c(OC)ccc2ccc(=O)oc12 14611095 IVTGCAJLUCTRJZ-HOTGVXAUSA-N 304.342 2.816 30 1 DFEF biogenic N#Cc1cc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2cc1C#N 587244948 SMCXGTMUMWDGNE-VOTSOKGWSA-N 313.320 2.958 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c(N)n[nH]c1C(F)(F)F 587915585 YBCMWOQGVOFXIW-UHFFFAOYSA-N 315.682 3.073 30 1 DFEF COC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1 13780513 XKQLUCFFPBAFKG-UHFFFAOYSA-N 307.327 2.580 30 1 DFEF O/N=C1\CC2(N3CCOCC3)CCC1(c1ccccc1)CC2 17257460 MUBUOVPWOVTACK-KNTRCKAVSA-N 300.402 2.803 30 1 DFEF N#Cc1c(-c2ccc3ccn(Cc4cccnc4)c3c2)[nH][nH]c1=N 1857609412 LBFCIYHKVAYEJG-UHFFFAOYSA-N 314.352 2.759 30 1 DFEF O=C(O)CCCCCO/N=C(\c1ccccc1)c1ccnnc1 13759474 OQFHCZONVRWBLQ-LVZFUZTISA-N 313.357 2.891 30 1 DFEF COC1=C(C)C(=O)/C(=C2/NNC(C)=C2c2ccc(OC)cc2)C=C1 104015130 SKHXNHXELCIXHO-OBGWFSINSA-N 324.380 2.847 30 3 DFEF Cn1c2c(c(CO)c1-c1ccccc1)C(=O)/C(=N/C1CC1)C=C2O 101168543 ZIRPBTAGZRRHIV-XSFVSMFZSA-N 322.364 2.883 30 1 DFEF C/C(=N\NC(N)=S)[C@H](C)Oc1cccc(Cl)c1Cl 103257709 MQRVGCPATLEVMM-CKLBDGOISA-N 306.218 2.970 30 1 DFEF C=C(CN1C(=O)O[C@H]2CC[C@H](C(C)(C)C)C[C@H]21)S(C)(=O)=O 29333053 KIBUSLBKVADCAE-XQQFMLRXSA-N 315.435 2.580 30 1 DFEF CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1 2356507536 CDNUINONZTWWCE-JFSXXWSZSA-N 318.413 2.686 30 1 DFEF C=CCN1C(=O)n2c(cc3c(OC)cc(OC)cc32)C1=S 13487564 CERRBONJGKDYCU-UHFFFAOYSA-N 302.355 2.804 30 1 DFEF C[C@@H](CC(=O)/N=C(\N)NCCCc1ccccn1)c1ccccc1 169327603 MJOSRXMZZADWFY-HNNXBMFYSA-N 324.428 2.639 30 1 DFEF C=C1C(=O)O[C@H]2C=C(C)C=C[C@H]3O[C@]3(C)C[C@@H](OC(C)C)[C@@H]12 1857536022 KSYBRXKVWPSVEL-VNIVASGNSA-N 304.386 2.942 30 1 DFEF CCCCCCCCCCC=C[C@H](O)CC[C@H](O)[C@H](N)CO 2356345433 QSBHSPFCUOHNKQ-KSZLIROESA-N 315.498 2.895 30 1 DFEF COc1ccc(/C=N\C2=CC(=O)C(=O)c3ccccc32)cc1OC 103181024 MCDIQABCIHQPPX-JAIQZWGSSA-N 321.332 2.929 30 1 DFEF O=C(O)[C@H]1CCC[C@@H](NC(=O)[C@H](CS)Cc2ccccc2)C1 27900850 VSWXQPZVYYPRIX-SOUVJXGZSA-N 321.442 2.535 30 1 DFEF CC[C@@H]1O[C@@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1 100612995 NCFDOXWUWRWZFU-ILXVDBEPSA-N 320.352 2.846 30 1 DFEF C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@](C)(CO)[C@@H]4C[C@H](O)[C@]3(C2)[C@@H]1O 62178876 SMJRKTGCQAVGTN-PHBLJLLGSA-N 320.473 2.889 30 1 DFEF CC(=O)OC[C@@H](CCCC1=CC(=O)OC1)CC(=O)C=C(C)C 2356826874 HLBAOWQFVZMNJK-AWEZNQCLSA-N 308.374 2.745 30 1 DFEF Cc1nc(N(C)Cc2ccccc2)nc(-n2ccnc2C)c1C#N 40575425 CAEAJXIMFUACHR-UHFFFAOYSA-N 318.384 2.787 30 1 DFEF COC(=O)c1cc(C(C)=NNc2nc3ccccc3[nH]2)ccc1O 299856874 KMJWAUNAZVTXIP-UHFFFAOYSA-N 324.340 2.891 30 1 DFEF CC(C)C[C@H](S)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O 13861176 RIDPKPDSZKQZEK-KBPBESRZSA-N 309.431 2.533 30 1 DFEF O=C(Nc1ccc(F)cc1)[C@@]12C[C@H]1/C(=N\O)c1ccccc1O2 101382030 BVEWFTIBKOIQJC-BAYRNZLNSA-N 312.300 2.794 30 1 DFEF C=CCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)OC)CN(C)[C@@H]1C2 29486142 KPXSJGBSVOMSBS-UWWQBHOKSA-N 324.424 2.960 30 1 DFEF N/C(=N/C(=O)Oc1ccccc1)c1cc(=O)oc2ccccc12 98084378 JJZUGHUCDFSOGI-UHFFFAOYSA-N 308.293 2.697 30 1 DFEF C=C[C@@]12CN(C)[C@H]3C[C@@]14c1ccccc1N[C@@H]4[C@H]1C[C@@H]2[C@@H]3CO1 238756088 CNWSBBUAKGYFRY-FYWCYGNCSA-N 308.425 2.644 30 1 DFEF COC(=O)c1c(C#Cc2cc(Cl)ccc2OC)c(C)nn1C 587902910 RXTRNYMBCNEIPY-UHFFFAOYSA-N 318.760 2.577 30 1 DFEF C=CCN1C(=O)S[C@H](Cc2nc3cc(C)c(F)cc3[nH]2)C1=O 587039117 PVGSWKLKVIUNKX-GFCCVEGCSA-N 319.361 2.803 30 1 DFEF Cc1cc(C#Cc2nc3c(Cl)ncnc3[nH]2)ccc1[N+](=O)[O-] 587262360 QJUZPGFVZTXMLN-UHFFFAOYSA-N 313.704 2.623 30 1 DFEF CC1=CC(=O)[C@H]([C@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)CC1 963031984 PCQGETFBQRJDFX-MNVSYLFESA-N 324.424 2.881 30 1 DFEF C#Cc1c(C)c(O)cc2c1C=C[C@@H]1C(C)(C)[C@H](O)[C@H](O)C[C@@]21C 205848911 SOKDIMIWMIJZCJ-MLYOOKFZSA-N 312.409 2.734 30 1 DFEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C(CCC(=O)O)[C@]2(C)OCC 2356588513 XFVRIARRAAMZSG-VMGRFDJRSA-N 308.374 2.855 30 1 DFEF O=C(CCc1ccccc1O)N[C@@H](CS)Cc1ccccc1 27713818 PUZUKZAONFEKPZ-MRXNPFEDSA-N 315.438 2.982 30 1 DFEF C=C(C)[C@@H](C(=O)OC)n1scc(NCc2ccccc2)c1=O 5426889 WZTBFNVINHAJHR-AWEZNQCLSA-N 318.398 2.812 30 1 DFEF C=C([C@H](O)C=CC(C)(C)O)[C@@H]1C[C@H](O)[C@]2(C)[C@@H]3CC[C@H](C)[C@H]3[C@H]12 2356413280 VUSWSCOSLIOLCY-LWXOYDEXSA-N 320.473 2.910 30 1 DFEF CC(C)C[C@@H](Nc1ccc(Br)cc1)C(=O)NCC#N 28375385 WSGUMBXZOXDBQR-CYBMUJFWSA-N 324.222 2.915 30 1 DFEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@]5(C)CCC[C@@]4(OC5=O)[C@@H]2CC[C@@]1(O)C3 2356706240 YPMWOUGODTXJSE-YWALVYIISA-N 316.397 2.539 30 1 DFEF COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@@H](C)C1 15150289 ZFNNECVFPZCUIB-IUCAKERBSA-N 302.326 2.577 30 1 DFEF biogenic COc1ccc2c(c1)Cc1c-2nc(N)c(C#N)c1[C@@H]1CCOC1 71754391 NBVAQQHJTKTUIU-SNVBAGLBSA-N 307.353 2.619 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)nc1O 587903130 KWAGUKCKGSBVSJ-UHFFFAOYSA-N 303.701 2.547 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C(\N)NO)cc1 587906220 VDRUYJCZBJSRNF-LICLKQGHSA-N 314.772 2.984 30 1 DFEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cccc(C(N)=O)c2[nH]1 587191991 VPDBGRVTBJBYFW-SNVBAGLBSA-N 306.325 2.673 30 1 DFEF N#Cc1nc2nc(/C=C\c3ccc(F)cc3F)[nH]c2nc1C#N 587152058 YIZFGBHLLOUKMR-RQOWECAXSA-N 308.251 2.545 30 1 DFEF CCOC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O 13735369 WXNCETJKYPKTDT-RQZCQDPDSA-N 301.298 2.731 30 1 DFEF CCC(=O)C1=CN(CC)[C@H](C(C)=C[C@@H](C)CC)[C@](C)(O)C1=O 2356374865 INKMFMILWFCUFK-XZOAIXRZSA-N 307.434 2.866 30 1 DFEF COc1cc(/C=N\C2=CC(=O)C(=O)c3ccccc32)ccc1O 103181030 BMRHVGQKPLCKQW-GRSHGNNSSA-N 307.305 2.626 30 1 DFEF CCOC1=CC(=O)/C(=C2\NNC(C)=C2c2ccc(OC)cc2)C=C1 100560220 BARSPZRCPWSTON-MNDPQUGUSA-N 324.380 2.847 30 1 DFEF C[C@H]1N(C)C=CC(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517075 GNRVCCXBXZPZQH-BLVKFPJESA-N 311.381 2.686 30 1 DFEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O 2356778139 NJHXRWOUQCGQAV-KVGKJVJTSA-N 314.381 2.941 30 1 DFEF COc1cc2c(cc1OC)C1=CC(=O)[C@H](O)C(C)(C)[C@@H]1CC2 2356873790 YIVUJZNZOATVTM-DYVFJYSZSA-N 302.370 2.619 30 1 DFEF CC(C)N1CCN/C1=N\C(N)=N/c1ccc(Cl)c(Cl)c1 72116631 XDEDEROHMDNNQX-UHFFFAOYSA-N 314.220 2.609 30 1 DFEF COc1cccc(C2=C(NC(C)=O)C(=O)c3ccccc3C2=O)c1 40915449 ACQCHTRZOFHSLM-UHFFFAOYSA-N 321.332 2.622 30 1 DFEF C#C[C@]1(O)CO[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C 253851682 JXSFWBDECFNFEC-UEDWAMCQSA-N 312.409 2.904 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nnc(N)o2)o1 587912396 NVQYZOXSFHIYLS-UHFFFAOYSA-N 315.716 2.974 30 1 DFEF O=CCC[C@@]1(C(=O)O)c2ccsc2CCN1Cc1ccco1 962702615 FPHUBRLQGARNCW-INIZCTEOSA-N 319.382 2.658 30 1 DFEF N#Cc1cccc(CCOC(=O)/C=C/c2ccc(O)c(O)c2)c1 1772599691 ZEBANVOHDZXWIV-FNORWQNLSA-N 309.321 2.769 30 1 DFEF C=C1C(=O)OC[C@H]1[C@H](C=C(C)CC(=O)C=C(C)C)OC(C)=O 2356668418 PESOQZBIMLBDHX-CVEARBPZSA-N 306.358 2.519 30 1 DFEF CN1C(=N)N[C@](C)(c2cccc(-c3cccc(C#N)c3)c2)CC1=O 95576697 NJLBQDBNTWRZTM-IBGZPJMESA-N 318.380 2.827 30 1 DFEF COc1ccc(Cc2ccccc2)cc1/C(O)=C/C(=O)C(=O)O 5889334 OHVMLJWQVFZODW-PTNGSMBKSA-N 312.321 2.839 30 1 DFEF C/C(CCS(=O)(=O)c1ccccc1)=N\OC/C=C/Cl 13473648 AUUPXRHVJHUQRF-KJCDSFJNSA-N 301.795 2.995 30 1 DFEF COc1ccc(Nc2nc(C#N)nc(NC3CCCC3)n2)cc1 13831515 BNKMDKQBASNEFI-UHFFFAOYSA-N 310.361 2.850 30 1 DFEF CC=CC=C(C)C=CC=C[C@H](O)CC(=O)NC1=C(O)CCC1=O 2356695307 BLYDNHVJSPGPMR-AWEZNQCLSA-N 317.385 2.621 30 1 DFEF N#CCOC(=O)CCCCCNC(=O)OCc1ccccc1 169324635 FOYHBISQODSAME-UHFFFAOYSA-N 304.346 2.540 30 1 DFEF N#Cc1ccccc1-c1ccn(CCNC(=O)N2CCCCC2)n1 1857562652 QHHDIYLYAYELEZ-UHFFFAOYSA-N 323.400 2.617 30 1 DFEF N#C[C@@H](C(=O)O)[C@H]1C(=O)N(Cc2ccccc2)c2ccccc21 100785368 MPAKLVVWDVUEFG-ZBFHGGJFSA-N 306.321 2.541 30 1 DFEF COC(=O)C1=C(c2ccccc2)c2ccc([N+](=O)[O-])cc2C1=O 101266994 SGFBMNZSZXBTIQ-UHFFFAOYSA-N 309.277 2.766 30 1 DFEF N#Cc1cccc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 587264989 QZNMZUGHTNGASR-UHFFFAOYSA-N 323.268 2.842 30 1 DFEF N#C[C@H](NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)C1CC1 205925517 CTGPIYJODYQPII-INIZCTEOSA-N 311.385 2.780 30 1 DFEF COc1ccc(/C(O)=C2\C(=O)CN(Cc3ccccc3)C2=O)cc1 103172689 SVQNNMMFZNWYHC-ZCXUNETKSA-N 323.348 2.576 30 1 DFEF N#Cc1ccccc1-n1c(-c2nonc2N)nc2ccccc21 34372141 SJKMNGCMFFYLLG-UHFFFAOYSA-N 302.297 2.529 30 1 DFEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCC2)[C@H](CO)N1C(=O)C1CC1 95668324 LJIRMOQOLQLTLK-GBESFXJTSA-N 322.408 2.843 30 1 DFEF C#CCCCO[C@@H]1CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587443018 NUJDKAALFQRDJJ-IDHHARJASA-N 312.365 2.774 30 1 DFEF CC(C)Oc1ccc(/C(O)=C2\C(=O)CN(C(C)C)C2=O)cc1 103296066 OMFPGIZCGBOHGI-NXVVXOECSA-N 303.358 2.563 30 1 DFEF CC(C)(C)NC[C@@H](O)CO/N=C(/CC(=O)C(C)(C)C)C1CC1 100772334 AXLGFLQIRQDHMV-ZDKYXOAUSA-N 312.454 2.523 30 1 DFEF CCc1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)cc1 27082317 QFXBSWVXKQRYAA-UHFFFAOYSA-N 313.744 2.981 30 1 DFEF C[C@H](CCC(=O)O)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)CC3 2356534605 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WAGKXVZACXUBGC-UHFFFAOYSA-N 305.337 2.571 30 1 DFEF CC(C)C[C@H](NC(=O)O[C@@H](C)c1ccccc1)C(=O)NCC#N 82065052 KQCUKUGMPHEEHT-ZFWWWQNUSA-N 317.389 2.528 30 1 DFEF C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@@H]1[C@@H](CC)CCCC 473247439 CYIUHMSHHVOLDO-GZBFAFLISA-N 311.447 2.669 30 1 DFEF C=CCc1[nH]c2ccc(S(C)(=O)=O)cc2c1NC(=O)OCC 587650173 GORFHUDVJNUYIX-UHFFFAOYSA-N 322.386 2.868 30 1 DFEF CC/C(=C\c1cc(C(=O)Cc2ccccc2)cn1C)C(=O)NO 13559548 ONLZCOQZYCBCPJ-GXDHUFHOSA-N 312.369 2.749 30 1 DFEF C=CCN1C(=O)/C(=C/c2ccc3nonc3c2)SC1=S 84652033 DLSZPQNWLJXSRY-XFFZJAGNSA-N 303.368 2.610 30 1 DFEF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1cccs1 169359556 BQXUWFSQKDGWLS-COFNIEENSA-N 313.422 2.682 30 1 DFEF N#Cc1cccc(N2CCc3nc([C@@H]4CCCCN4)oc3C2)c1 64540927 SUKPCTHSTSVNFD-INIZCTEOSA-N 308.385 2.924 30 1 DFEF CC1=C2OC(C)(C)c3cc4c(c(c32)C(=O)C1=O)[C@](C)(O)C=CO4 28973159 VMMFPHJFSTXENR-GOSISDBHSA-N 312.321 2.562 30 1 DFEF CCc1cccc(CC)c1NC(=O)N[C@@H](CC(C)C)C(=O)NO 653780368 ISOSJSYJSANOPI-AWEZNQCLSA-N 321.421 2.853 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c(C)nn(CCCO)c1C 587902273 BWLZEBATUKOGQM-UHFFFAOYSA-N 318.804 2.944 30 1 DFEF O=C1C(NCCc2c[nH]c3ccccc23)=CC(=O)c2ncccc21 1857635012 JJJOJULKHCLQJX-UHFFFAOYSA-N 317.348 2.658 30 1 DFEF N#Cc1ccc(CN2Cc3ccccc3-n3nncc3C2)cc1 61924096 USQISFLHBLIIAH-UHFFFAOYSA-N 301.353 2.655 30 3 DFEF CCCCCCCCCCCC[C@]1(O)[C@@H](O)C=CC(=O)[C@@H]1O 2356327916 LGOYOMBWODTOJH-BZSNNMDCSA-N 312.450 2.889 30 1 DFEF CCCCCCCCCC=CC=CC[C@H](O)[C@H](O)[C@@H](N)CO 2356867862 WWXZQFWOWANITM-OKZBNKHCSA-N 313.482 2.671 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ncc(Cl)nc1C(=O)O 587913074 GSIVLXRQBNRHKS-UHFFFAOYSA-N 323.135 2.890 30 1 DFEF N#C[C@H](C(=O)O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccc(F)cc21 13494125 IYBAAOLGIVUSAR-GOEBONIOSA-N 324.311 2.680 30 1 DFEF C=C(C)n1c(=O)n(C(=O)c2ccccc2[N+](=O)[O-])c2ccccc21 103206257 GZBVOQXMGZDVJZ-UHFFFAOYSA-N 323.308 2.890 30 1 DFEF C/N=C1/N=C2C(C)=CC=CN2C(=O)/C1=C\Nc1ccc(OC)cc1 263591983 WKEXWZDWERLGPM-FCONKGCDSA-N 322.368 2.734 30 3 DFEF CC#Cc1nc2c(Br)cnc(Br)c2[nH]1 587953702 PKYFBDHDMMSUJS-UHFFFAOYSA-N 314.968 2.854 30 1 DFEF C#CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N 1772586432 YMSMHQLTRUDKSU-UHFFFAOYSA-N 314.320 2.597 30 1 DFEF C=C[C@H](CO)[C@@H]1CCN2CCc3cc(OC)c(O)cc3[C@@H]2C1 13370269 RXHZLYKOFROSQK-IOASZLSFSA-N 303.402 2.505 30 1 DFEF biogenic C[C@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)C1CCCCC1 13806461 KZPIJXIFFHHGAY-CCTGVCNWSA-N 323.396 2.947 30 1 DFEF C#CCN1CCC2(CC1)CC(=O)c1ccc(O)c(CCC)c1O2 587474861 IAALPVCRHHJJDX-UHFFFAOYSA-N 313.397 2.778 30 1 DFEF C=CCO/N=C(\CCC)C1=C(O)[C@@H](C(=O)OC)C(C)(C)CC1=O 12655989 PNCNFDRSHBFIDM-BGARDKSCSA-N 323.389 2.945 30 1 DFEF N#C[C@@H](C(=O)Nc1ccc(Br)cc1)C(=O)C1CC1 169714926 WVQOCQNOMMJAIS-LLVKDONJSA-N 307.147 2.506 30 1 DFEF CC(C)C[C@@](O)(C(=O)CCC#CCN(C)C)c1ccccc1 13825171 RPANYBHEWYYJOE-IBGZPJMESA-N 301.430 2.835 30 1 DFEF Cc1ccc(NC2=C(C(=O)NCC3CC3)C(=O)CS2)cc1C 101701101 ZVRSPLKWCKSVSM-UHFFFAOYSA-N 316.426 2.769 30 1 DFEF C[C@H](CO)NC(=O)CCC(=O)/C=C/c1ccc2ccccc2c1 64573037 WYXWYRJQYHUVCP-RCQQVGEISA-N 311.381 2.699 30 1 DFEF CN1[C@H]2CC[C@H]1/C(=C\c1ccncc1)C(=O)/C2=C/c1ccncc1 102155679 NGSIJELMVRCJPQ-KHIOTRIZSA-N 317.392 2.989 30 1 DFEF CC(NC(=O)c1c(C)cc(=O)oc1C)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356667433 MDGQZQOQALZQLQ-MEDUHNTESA-N 315.369 2.505 30 1 DFEF Brc1ccccc1/C=N/O[C@H]1CN2CCC1CC2 95588523 OOPHBZIKDCXWIW-FSEGOYHTSA-N 309.207 2.894 30 1 DFEF C[C@@]1(CCC#N)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962656312 AJYFJVPYWGBYBQ-MOPGFXCFSA-N 323.396 2.852 30 1 DFEF C=C1C[C@@]23C[C@H]1CC[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O 100826189 WKDIZCSRKTURDM-CDRIZAFTSA-N 314.381 2.941 30 1 DFEF endogenous,in-man CC1=CC(=O)C[C@H](C)[C@]12CC[C@](O)([C@]1(C)COC(C)(C)O1)C2 2356740435 IMLULKFPSSTWEH-XDKFSHSGSA-N 308.418 2.985 30 1 DFEF COC1=CC(=O)C2=C(CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1=O 85614171 FRKQXCXTRIFGAC-DEYYWGMASA-N 304.386 2.562 30 1 DFEF biogenic,in-vitro C=C[C@@H](O)c1nnc(Nc2cc(OC)c(OC)c(OC)c2)s1 82079123 XFYXEVBSEBTACS-SECBINFHSA-N 323.374 2.527 30 1 DFEF CN(C)CCOc1ccc2nc(-c3ccc(O)c(C#N)c3)[nH]c2c1 587187989 LUUNYAZZHSCESF-UHFFFAOYSA-N 322.368 2.748 30 1 DFEF CCC1=CC(=O)[C@@]2(C)[C@H]1CC=C(C)C[C@H]2OC(=O)[C@H]1CCCN1 2356717006 DLPUOZGNMZKXKB-BUIAKZPTSA-N 317.429 2.932 30 1 DFEF C/C=C(/C)C(=O)O[C@H]1C(=O)C(C)=C[C@H](OC(C)=O)[C@@H]1C(C)C 238786416 WDXIVYKAXYKHCJ-ADRFKDEFSA-N 308.374 2.597 30 1 DFEF CC(=O)c1cc(C/C=C(\C)CO)c(O)c(C[C@H]2OC2(C)C)c1 238744223 QGKOWYUDIIPVQR-QHQPLOKBSA-N 304.386 2.796 30 1 DFEF CCO/C=C(/C(C)=O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587401744 XRFVRIZTRFSGPT-GQPJMJRUSA-N 303.358 2.811 30 1 DFEF C=C(C(=O)O)[C@H]1C[C@@]23O[C@@]2(C)CCC[C@]3(C)C[C@@H]1OC(C)=O 1857650866 ZZKMDFGLUQEYGB-FITYOTRXSA-N 308.374 2.687 30 1 DFEF CCOc1ccc(/C=C/C(O)=C2/C(=O)C=C(C)OC2=O)cc1 198679249 XTWKUOLGNJURIX-GQPVYMKNSA-N 300.310 2.940 30 3 DFEF CC[C@]12CC[C@@H]3N(C)c4ccccc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@@H]42 238737787 MCOCUHRVJGWOJQ-FZWBFHRNSA-N 310.441 2.788 30 1 DFEF COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 299863470 PBBOHNLXIBVOAV-QPJJXVBHSA-N 315.281 2.911 30 1 DFEF CCO/C=C(/C(C)=O)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587401745 XRFVRIZTRFSGPT-HOFZKYPUSA-N 303.358 2.811 30 1 DFEF Cc1c[nH]c2c1[C@]13C[C@@H]1CN(C(=O)c1ccccc1)C3=CC2=O 101195123 BXJADPXXGBUTFR-BFUOFWGJSA-N 304.349 2.817 30 1 DFEF CC[C@H](O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]2O[C@@H]2[C@@H]1C=CCCCCC(=O)O 2356791381 GPMZZMPGGQCIEV-MWLXEELWSA-N 308.418 2.998 30 1 DFEF O=C(/C=C/c1ccccc1)C[C@H](O)C/C=C/[C@@H]1CC=CC(=O)O1 238759239 AIRSYDSTHSYQSN-LUTJLFFGSA-N 312.365 2.838 30 1 DFEF C#Cc1ncccc1[C@H]1NCCc2cc3cccc(OC)c3nc21 963061491 CINFUZUEHDOVKK-HXUWFJFHSA-N 315.376 2.855 30 1 DFEF C=C(C)[C@H]1CC(=O)CC2=C(C1)[C@@H]1C(=O)O[C@@H]3CC(C)=C(C2=O)[C@@H]31 14887015 BFJXMCOXWGLNFP-KYTKNBDNSA-N 312.365 2.689 30 1 DFEF CC(=O)NCCC1=CC(=O)c2nccc3c2c1nc1ccccc13 13432997 KMNRTBJOBIPNKQ-UHFFFAOYSA-N 317.348 2.889 30 1 DFEF biogenic C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNC3CC3)[C@@H]2CC1 139784881 RWKOEMQLQXBJAV-MCFZYIJQSA-N 305.418 2.574 30 1 DFEF CC(C)C[C@H](NC(=O)Nc1cccc2ccccc12)C(=O)NO 95558610 ZBHMNPFLXLENRH-HNNXBMFYSA-N 315.373 2.881 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cncc(OCC(=O)O)c1 587910278 SSFFLALYWAEIJQ-UHFFFAOYSA-N 317.728 2.607 30 1 DFEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)[nH]n1 587912012 BYAUHSHARMPKOF-UHFFFAOYSA-N 304.733 2.648 30 1 DFEF Cc1c(O)c(C=O)c(O)c(/C(O)=C/C(=O)c2ccccc2)c1O 100802813 VVXYWOPOZYQNHU-QPEQYQDCSA-N 314.293 2.706 30 1 DFEF C=C(O)OCC1=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](O)C1 2356684513 RGMQTTXJMYVVBT-JYJNAYRXSA-N 306.358 2.548 30 1 DFEF COC1=C(OC)C(=O)C2=C(C[C@H]3[C@](C)(C2)C[C@@H]2C[C@]32C)C1=O 44145994 NEJIHSOYOUJINI-PFXDLPHZSA-N 302.370 2.785 30 1 DFEF biogenic,in-vitro C#CCCC(=O)Nc1ccc2c(Cl)c(OC)oc(=O)c2c1 84708347 QDPQIAMFIRNMDS-UHFFFAOYSA-N 305.717 2.807 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](O)C(=O)O 587901590 JUEQRZBUMYJFIW-INIZCTEOSA-N 316.740 2.866 30 1 DFEF N#Cc1cc(Br)c2[nH]c(-c3cncc(N)c3)nc2c1 587254627 SLTJLBQCOBVACK-UHFFFAOYSA-N 314.146 2.841 30 1 DFEF C[C@@]1(CCC#N)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962656351 AJYFJVPYWGBYBQ-RTBURBONSA-N 323.396 2.852 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(OCC)[C@@H]2C[C@@H](O)C(C)=C[C@H]12 2356381432 MANZEPPAFJOHLB-JMIFQINSSA-N 308.418 2.864 30 1 DFEF CCCN1C(=O)CS/C1=N/c1ccc2oc(=O)ccc2c1 102217590 FLIOOWOCDZCFQC-FOCLMDBBSA-N 302.355 2.766 30 1 DFEF C[C@@]12C[C@@H](O)C[C@@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)C2 2356748044 PMXJUSOZDVQWJV-RUOITVIXSA-N 304.430 2.850 30 1 DFEF Cc1ccc2sn(/N=C/c3ccc(O)c(O)c3)c(=O)c2c1 40938276 HCILDKFWPLPXTI-LZYBPNLTSA-N 300.339 2.665 30 1 DFEF COc1cc2c(cc1O)C(=O)C(O)=C1[C@@](C)(CO)CCC[C@@]12C 85968515 KJOVGUXTTUZJSJ-QZTJIDSGSA-N 318.369 2.849 30 1 DFEF biogenic,in-vitro N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3cnc(N)nc3)c2n1 40957410 IPQQKDAYBQMYIE-UHFFFAOYSA-N 313.324 2.536 30 1 DFEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCC2)[C@@H](CO)N1C(=O)C1CC1 95668208 LJIRMOQOLQLTLK-QRVBRYPASA-N 322.408 2.843 30 1 DFEF N#Cc1cc(O)cc(-c2nc3c(Br)ccnc3[nH]2)c1 587191830 SFXIWMOBROBGFS-UHFFFAOYSA-N 315.130 2.965 30 1 DFEF O=C1N=C(O)[C@H](O)N1/N=C/c1ccc(-c2ccc(Cl)cc2)o1 2005117 ZLCCEBLPQOPIIT-HFVKVNHUSA-N 319.704 2.644 30 1 DFEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@]12O 2356311369 JPSFSZXAYMJGAK-BVRUVYRISA-N 300.398 2.978 30 1 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C1=C(C[C@H](C)C1=O)[C@H](O)[C@]3(C)O)C2(C)C 2356550350 DUFLULHNEVXHJR-XJRLGZADSA-N 316.441 2.872 30 1 DFEF CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@@H](F)[C@@H]12 146501216 JRDLIMNFZOAOLI-BYCMXARLSA-N 307.756 2.665 30 1 DFEF O=C1C=CC=CC1=Nc1cc(Cl)c2c(c1[N+](=O)[O-])NON2 263591941 VOIHDRVQLLSAPV-UHFFFAOYSA-N 306.665 2.700 30 3 DFEF CC#CC#C/C=C1\C=C[C@]2(C[C@@H](OC(=O)CC(C)C)CO2)O1 15274194 BNSCLXCFIRYOIH-VZZNNSKRSA-N 300.354 2.558 30 1 DFEF COc1cc(C)c2c(c1O)C(=O)C(=O)C1=C2O[C@@H](C)C1(C)C 2356674407 GWJWAUGUUGLWDQ-QMMMGPOBSA-N 302.326 2.631 30 1 DFEF COc1c(C)c(O)cc(C)c1CC1=C(C)C(=O)C(O)=C(C)C1=O 2356722805 PTYLZIPGYAECBT-UHFFFAOYSA-N 316.353 2.860 30 1 DFEF O=C1NCC/C(=N\Nc2ccccn2)c2c1[nH]c(Cl)c2Cl 70460219 AWJACNYSMBTZTH-FBCYGCLPSA-N 324.171 2.666 30 1 DFEF O=C(CCCCN1C(=O)c2ccccc2Cc2ccccc21)NO 84653979 XWCQRPOCCKNQKP-UHFFFAOYSA-N 324.380 2.913 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)oc1C(=O)O 587903600 KLVBXMAPOSYSDT-UHFFFAOYSA-N 320.684 2.738 30 1 DFEF CCCCCCCC(=O)NCCCc1nc2cnncc2[nH]1 587228322 NXZWBUDVCVTQAP-UHFFFAOYSA-N 303.410 2.762 30 1 DFEF N#Cc1cccc(C(=O)Nc2ccnc(Oc3cncnc3)c2)c1 96175646 ABGOEQBTRNKWDB-UHFFFAOYSA-N 317.308 2.788 30 1 DFEF C=C[C@]1(CO)C=C2[C@@H](O)C[C@H]3C(=C)C[C@H](O)C[C@]3(C)[C@H]2CC1 238761110 PHGNYTAZKMMHLI-UGRKVPRCSA-N 304.430 2.586 30 1 DFEF COc1ncc(C#Cc2cc(Cl)ccc2OC)c(OC)n1 587902768 AHNAJVVUQHXBLP-UHFFFAOYSA-N 304.733 2.556 30 1 DFEF CC(C)[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O 13735617 JAAZJNRRIZXSHL-YUTCNCBUSA-N 309.431 2.562 30 1 DFEF N#Cc1c(-c2ccc(O)cc2)cc(-c2ccccc2O)[nH]c1=O 28882509 ZPDMQXNFMLCPDW-UHFFFAOYSA-N 304.305 2.992 30 1 DFEF COc1c(C)c(O)cc(C)c1CC1=C(C)C(=O)C(=O)C(C)=C1O 2356511169 ADUKPOMPYNADQF-UHFFFAOYSA-N 316.353 2.860 30 1 DFEF NSCN/N=C(\C=C\c1ccccc1)c1ccc(O)cc1O 96177309 XUFFDWQNQPHODM-MWTFMFNDSA-N 315.398 2.669 30 1 DFEF C=C(CN(C)C)c1nc2c(Cl)c(Br)cnc2[nH]1 587191769 YXXMRCLUHTVNFL-UHFFFAOYSA-N 315.602 2.949 30 1 DFEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](/C=N/N(C)C)N1 587753549 HNEUDBAQDSPJDS-UVZSITRGSA-N 314.202 2.711 30 1 DFEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)c(OC)c1 28713586 OLHMLJHXCUWPOE-GQCTYLIASA-N 316.309 2.717 30 1 DFEF C=CC[C@@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]21 13781260 AIOPERPCMDNFTR-KKUMJFAQSA-N 301.342 2.515 30 1 DFEF CCc1c(C)c(C#N)c2nc3ccc(NC(C)=O)cc3n2c1O 621431405 CFAZNNJHWLEGDX-UHFFFAOYSA-N 308.341 2.894 30 1 DFEF COc1ncc(C#Cc2cc(Cl)ccc2OC)c(N(C)C)n1 587903643 WBYFZBLHGROGJJ-UHFFFAOYSA-N 317.776 2.613 30 1 DFEF CC1=C2C[C@@H](CC1=O)[C@H]1[C@H](C2)[C@@]2(C)CC[C@H](O)CC2=C[C@@H]1O 205735844 RIMPCUWIKXGVBB-ZKTHPVAPSA-N 302.414 2.770 30 1 DFEF COC1=CC(=O)[C@@]2(C)[C@H](c3ccc(OC)cc3)[C@H](C)[C@H]2C1=O 6481961 OJLYVQNVJQRDST-ORTWKNBUSA-N 300.354 2.733 30 1 DFEF COC(=O)[C@H]1C(=O)C=C(NCc2ccc(Cl)cc2)C[C@H]1C 100849143 HBNRNYKKSCKRIS-MEBBXXQBSA-N 307.777 2.712 30 1 DFEF COC(=O)CN1[C@]2(C#N)CCCC[C@@H]2C[C@H]2CCCC[C@]21C#N 263592303 DLDKEYYKRGCFRJ-LMSBXDPUSA-N 315.417 2.770 30 3 DFEF N#CC[C@H](c1cccc(Cl)c1)c1c[nH]c2c(=O)[nH]c(N)nc12 5684 OHFLESATPONDTK-SNVBAGLBSA-N 313.748 2.532 30 1 DFEF C=C(C)n1c(=O)n(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21 103206254 DJVVBMCGHQNJKN-UHFFFAOYSA-N 323.308 2.890 30 1 DFEF C=C1CC[C@H]2CC[C@@H](O)[C@@](O)(C(=O)CC(C)=C[C@H](O)C1)C2(C)C 14922530 AEJPZVZJLAWSDL-WFXMFSGNSA-N 322.445 2.521 30 1 DFEF biogenic COc1ccc(Cl)cc1C#Cc1nn[nH]c1Br 587911961 AADREVVEIYXICA-UHFFFAOYSA-N 312.554 2.629 30 1 DFEF CC[C@@H](C)Oc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N 205076282 YOVHASIUBJELBK-SECBINFHSA-N 315.329 2.843 30 1 DFEF N#Cc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 1857554970 CIDSBWJKRNOTPP-CHHVJCJISA-N 303.273 2.719 30 1 DFEF CC(=O)Nc1ccc(OC2=CC(=O)c3cccc(O)c3C2=O)cc1 473110394 VUQIBFZHBSBHRF-UHFFFAOYSA-N 323.304 2.693 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C(N)=O)c1 587916580 NQSWNJUJRPFJBU-UHFFFAOYSA-N 303.720 2.986 30 1 DFEF CC(C)[C@@]1(C)CC(=O)N(CCOc2ccc(F)c(C#N)c2)C1 1772589760 RDZCOUPVSMBOAC-KRWDZBQOSA-N 304.365 2.971 30 1 DFEF CCc1nn(CCN)c(CC)c1Oc1cc(C#N)cc(C#N)c1 1912271 KLZJUQBUULSKHW-UHFFFAOYSA-N 309.373 2.502 30 1 DFEF CCCCCC=CC1=CC(=O)C[C@](O)(CC=C(C)C(=O)O)[C@H]1O 2356322868 CFZKNIXHYHMVFM-FUHWJXTLSA-N 322.401 2.535 30 1 DFEF COc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)nc1 113410726 WINJLGVCVDYYAB-CQSZACIVSA-N 308.381 2.557 30 1 DFEF Cc1nc(/C=[N+](\[O-])C(C)(C)C)c(C)nc1/C=[N+](\[O-])C(C)(C)C 84652010 SBEIXKZEOGRZBC-QJUDHZBZSA-N 306.410 2.549 30 1 DFEF CC(=O)/N=C1\SCCN1C[C@@H](O)c1ccc2ccccc2c1 169314211 UQUHQRYAVXEGCC-OTZFSBHDSA-N 314.410 2.825 30 1 DFEF CCCCCCCCCC=CCCC[C@H](O)[C@@H](O)[C@@H](N)CO 2356378920 CQKNELOTFUSOTP-BZSNNMDCSA-N 315.498 2.895 30 1 DFEF CN(C)c1ccc2c(c1)C[C@](C)(CCCCCC(=O)NO)C2=O 28824230 GNRYAOCCSQWELU-SFHVURJKSA-N 318.417 2.954 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)ccc1F 587916086 BSSNIUBZWDEXDE-UHFFFAOYSA-N 303.720 2.986 30 1 DFEF O=C1Nc2ccc(F)cc2/C1=C\C(=O)c1ccc2c(c1)OCO2 1772604064 CJISTMDWGMQYIO-KPKJPENVSA-N 311.268 2.773 30 1 DFEF CN(C)C1CSC(C#N)(c2ccccc2[N+](=O)[O-])SC1 103191837 SHIGBGIHNUIXMO-UHFFFAOYSA-N 309.416 2.681 30 1 DFEF COc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)C/C2=N/O 299864345 MFLQGJKJRVEIDN-UHVIJJLKSA-N 301.298 2.809 30 1 DFEF C[C@]1(CCC#N)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962656345 AJYFJVPYWGBYBQ-OALUTQOASA-N 323.396 2.852 30 1 DFEF C=CC(C)(C)c1[nH]c2ccccc2c1C=C1[C@H](O)C(=C)N[C@@H]1O 2356338442 XLBAKYACNPGCSW-SJLPKXTDSA-N 310.397 2.811 30 1 DFEF C=CC[C@H]1C=C[C@@H](OC(=O)OCC)[C@@H](COC(=O)OCC)O1 7992118 ZUBOXJYNMWKZQR-YNEHKIRRSA-N 314.334 2.601 30 1 DFEF CC1=C(c2nc3ccccc3s2)/C(=C2/C=CC(=O)C=C2O)NN1 103807201 HWFGXDQCCPYVIM-LFIBNONCSA-N 323.377 2.970 30 3 DFEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@H]1CC[C@H]2O 2356677931 ZOIPFFUVGMVQGE-OQWZZLIHSA-N 304.430 2.850 30 1 DFEF CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C=C[C@]3(C)[C@@]1(C)[C@@]21CO1 2356728502 LRZPVTZOUNOLKP-QXRKFJRXSA-N 316.397 2.943 30 1 DFEF Oc1ccccc1/C=N/NC(=S)Nc1ncc(C2CCC2)o1 34658263 FUPRAHSVVMQECU-CAOOACKPSA-N 316.386 2.968 30 1 DFEF N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1=CCCCC1 82064626 GOANAQXGPLJDOD-INIZCTEOSA-N 317.433 2.582 30 1 DFEF COC(=O)c1ccnc2[nH]c(CSc3ccccc3C#N)nc12 586964458 DFIAHBUQNLNAJK-UHFFFAOYSA-N 324.365 2.908 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)N(C)C)ccn1 587913034 FSFBVTVXGQNDQS-UHFFFAOYSA-N 314.772 2.845 30 1 DFEF CCOC(=O)c1n[nH]c(C#Cc2cc(Cl)ccc2OC)c1C 587913317 PJQOHYLYZJJRPP-UHFFFAOYSA-N 318.760 2.957 30 1 DFEF Cn1nnnc1/N=N/C(=N\Nc1ccccc1)c1ccccc1 13142305 NCVHOSOLDNCFRL-SKRORQFYSA-N 306.333 2.768 30 1 DFEF CCCCCCCC(=O)c1ccc(CCC(N)(CO)CO)cc1 43328051 RYYJCPQBMBOQBN-UHFFFAOYSA-N 321.461 2.845 30 1 DFEF N#Cc1ccc(=NCc2cc3cc(Cl)ccc3nc2O)[nH]c1 1857580326 GWBZGQRLLUJXRH-UHFFFAOYSA-N 310.744 2.894 30 1 DFEF Cc1ccc2cc(/C=C/C(=O)c3ccccn3)c3nnnn3c2c1 1857619608 ICMMTYQXGYKAED-BQYQJAHWSA-N 315.336 2.877 30 1 DFEF C=C[C@H](O)C#CC#CC[C@@H](O)[C@@H](CCCCCCC)OC(C)=O 100783499 PNELZYLPPYPWTP-IPMKNSEASA-N 320.429 2.583 30 1 DFEF endogenous,in-man C#CCCCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1 103270389 BNYXCYFQCSBSKS-UHFFFAOYSA-N 300.310 2.762 30 1 DFEF O=S(=O)([C@@H]1O[C@@H]1c1ccc(Cl)c(Cl)c1)N1CCCC1 26291459 YLUHXBSEKLIFNG-NEPJUHHUSA-N 322.213 2.816 30 1 DFEF C=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@]23[C@@H](CC1)CC[C@@H]3C(C)(C)O 2356520193 DNOGTRGEAOSCKT-MCIQLKMHSA-N 322.445 2.571 30 1 DFEF C[C@@]12CC[C@@H]3[C@H](C(=O)C=C4C=CCC[C@]43CO)[C@H]1CCC2=O 253694129 ARFAFOAPBXHFTC-PXHWLCEJSA-N 300.398 2.836 30 1 DFEF COC(=O)c1nc(C)ncc1C#Cc1cc(Cl)ccc1OC 587902886 DIMXEZCTABJXHI-UHFFFAOYSA-N 316.744 2.633 30 1 DFEF C=CC[C@]12CCN(CC3CCC3)[C@H](Cc3ccc(O)cc31)[C@H]2O 169316817 LUXSXXPOMFNKLP-AQNXPRMDSA-N 313.441 2.998 30 1 DFEF O=[N+]([O-])c1cc(C#CCCCO)cc2cc(Cl)c(O)nc12 1857551201 CVEJZZXNTQJTJD-UHFFFAOYSA-N 306.705 2.626 30 1 DFEF O=S(=O)([C@H]1O[C@H]1c1ccc(Cl)c(Cl)c1)N1CCCC1 26291442 YLUHXBSEKLIFNG-NWDGAFQWSA-N 322.213 2.816 30 1 DFEF CCOC1=CC(=O)/C(=C2\NC=NC=C2c2ccc(OC)cc2)C=C1 104028058 AWNGJYMGSBUZRL-MNDPQUGUSA-N 322.364 2.981 30 3 DFEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cncc([N+](=O)[O-])c2[nH]1 587191956 VDQKDFISGQEBDT-SECBINFHSA-N 309.285 2.878 30 1 DFEF CN[C@H](C)C#Cc1ccc2oc3cccc(OC)c3c(=O)c2c1 15934055 SXIXYPDTTJTKQP-GFCCVEGCSA-N 307.349 2.914 30 3 DFEF CC(C)=CC(=O)CC(C)=CC[C@@]1(CC(=O)O)CC(=O)CC[C@@H]1O 2356347108 JKEZDMONZRHNLR-WMZOPIPTSA-N 322.401 2.823 30 1 DFEF CN(C)c1ccc(/C=N\CC[C@@]2(O)CCOC(C)(C)C2)cc1 102713381 QPHSRJBKKPFDLL-ZJYZBMPFSA-N 304.434 2.882 30 3 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3C(C)=CO[C@H](OC(C)=O)[C@H]13)[C@@]2(C)OC(C)=O 2356565730 JKOBWARQKXFHLR-KKFZBWNWSA-N 320.385 2.960 30 1 DFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccon1 587890595 NVPNMAOYOMCEOK-UHFFFAOYSA-N 309.152 2.692 30 1 DFEF FCCOCCO/N=C1/C=C(C#Cc2cscn2)CCC1 58563529 SLTHNPGPSDJKCB-NBVRZTHBSA-N 308.378 2.964 30 1 DFEF CC(=O)CCC=C(C)C=CC1=C(C)C(=O)C[C@H](O)[C@@]1(C)C(=O)O 2356468772 PXXHDUBRLSPXSM-WMZOPIPTSA-N 320.385 2.599 30 1 DFEF COC(=O)c1cc2[nH]c(C#Cc3ccccc3)nc2cc1OC 587952979 CMMRLGORNTVHTN-UHFFFAOYSA-N 306.321 2.758 30 1 DFEF N#Cc1cc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2cc1C#N 586901985 JVAPPYMGLOWBLI-PBHICJAKSA-N 300.321 2.875 30 1 DFEF N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 1772580202 LEAOTCKRUXQPLC-YKNXMEGYSA-N 310.332 2.539 30 1 DFEF C/C(=C\[C@@H](C)/C=C/C(=O)NO)C(=O)c1ccc(N(C)C)cc1 169685743 ALCVRKZFLFWUAZ-CSFUQHBASA-N 302.374 2.579 30 1 DFEF COCc1n[nH]c(O)c1/C=N/c1ccc(OC(F)(F)F)cc1 101862425 ICRCVLPUQKPLAL-UBKPWBPPSA-N 315.251 2.911 30 1 DFEF COc1ccc(-n2nnc(C#N)c2-c2cccc(OC)c2)cc1 62236341 LDAGHTYWGJDFRH-UHFFFAOYSA-N 306.325 2.823 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)CO)cc1 587906272 XJKPTHWNCNCVRR-MRXNPFEDSA-N 302.757 2.774 30 1 DFEF N#Cc1cc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2cc1C#N 587150095 KFFOOYHFDZKFBX-HNNXBMFYSA-N 309.279 2.633 30 1 DFEF CC(C)c1nn(C)c2c1[C@]1(CC(C)(C)C[C@@]3(C)O[C@@H]13)NCC2 962920351 RROFKMMTVSHBGE-NXHRZFHOSA-N 303.450 2.862 30 1 DFEF CC(C)=CCn1cnc2c1/C(=N/OCc1ccccc1)NCN2 8674041 HBAXQUMVEIEHQT-UHFFFAOYSA-N 311.389 2.700 30 1 DFEF C=CC[C@@H](NCCO)c1cn(C(=O)OCC)c2ccccc12 28646672 VNTIAFLYRSKGFF-OAHLLOKOSA-N 302.374 2.845 30 1 DFEF COc1ccc(C#C/C(C)=C/CO/N=C2/CN3CC[C@H]2C3)cc1 27718698 GZKRTTMTYORGJF-CMILKZJKSA-N 310.397 2.701 30 1 DFEF CC#CC#CC=C1C=C[C@]2(C[C@@H](OC(=O)CC(C)C)CO2)O1 2356703943 BNSCLXCFIRYOIH-SJLPKXTDSA-N 300.354 2.558 30 1 DFEF O=C1NC2=C(C(=O)c3ccccc32)[C@@H](c2cccc([N+](=O)[O-])c2)N1 5668672 MADAZCSFUNHSHA-CQSZACIVSA-N 321.292 2.556 30 1 DFEF biogenic C/C=C/C#CC#C/C=C/C=C/C[C@H](CCOC(C)=O)OC(C)=O 33830117 VFLBRKFVSDXIMN-HPYNDUAGSA-N 314.381 2.957 30 1 DFEF biogenic,in-vitro COc1ccc(C=O)cc1-c1nc2cc(Cl)nc(C#N)c2[nH]1 587788131 WXZSLKRVQGIGPO-UHFFFAOYSA-N 312.716 2.971 30 1 DFEF C#CCOc1ccc(-c2nc3c(S)nc(S)nc3[nH]2)cc1 587563312 QOQVWTHBEWWUAX-UHFFFAOYSA-N 314.395 2.609 30 1 DFEF COc1cccc(CNCc2ccc(/C=C/C(=O)NO)cc2)c1 1857611581 YUQOPOSXZAPAHJ-MDZDMXLPSA-N 312.369 2.504 30 1 DFEF Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cccnc21 49073346 IOUIHCWMVAPKAD-RZNTYIFUSA-N 308.293 2.601 30 1 DFEF Brc1cccc(/C=N/O[C@H]2CN3CCC2CC3)c1 95588636 MLMSZKRUVUESJE-FSEGOYHTSA-N 309.207 2.894 30 1 DFEF COc1nc(C)nc(/N=C/c2ccc(Br)cc2)n1 96932898 KGSNRHRYIRNAEF-VGOFMYFVSA-N 307.151 2.702 30 1 DFEF COC(=O)c1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1 13471828 XJBBINSSZZHBDZ-OAHLLOKOSA-N 316.426 2.809 30 1 DFEF O=C(NO)c1ccc(Cc2nnc(-c3ccccc3)s2)cc1 1857560571 PZLABBVBRVFWHW-UHFFFAOYSA-N 311.366 2.915 30 1 DFEF COC(=O)CN1[C@]2(C#N)CCCC[C@H]2C[C@H]2CCCC[C@]21C#N 2294609 DLDKEYYKRGCFRJ-MVJTYMMSSA-N 315.417 2.770 30 3 DFEF C[C@@]1(c2cc(-c3cncc(C#N)c3)cs2)CC(=O)N=C(N)C1 96906865 IFIQAZIOZKDYIB-INIZCTEOSA-N 310.382 2.617 30 1 DFEF N#Cc1ccc(OCc2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1 587191972 ZYHZPHHLQHPMTD-UHFFFAOYSA-N 305.297 2.595 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C(Cl)=C1OC(C)C 587381468 JJAONEJAKNFPCF-INIZCTEOSA-N 321.760 2.739 30 1 DFEF CCCCCCC[C@@H](O)C[C@@H](O)Cc1cc(O)c(C)c(=O)o1 2356748584 JGWPHSGDXRADJG-ZIAGYGMSSA-N 312.406 2.669 30 1 DFEF C=C1CC[C@@H]2CCC(=O)[C@@](O)([C@@H](O)CC(C)=CC(=O)C1)C2(C)C 299807880 BGLFCTUQGKZUGQ-DKSSEZFCSA-N 320.429 2.729 30 1 DFEF CC(=O)Nc1ccc2c(c1)C(=NO)c1cc(NC(C)=O)ccc1-2 653793997 YLQRIDNKWDRSOV-UHFFFAOYSA-N 309.325 2.810 30 1 DFEF COc1cc2c3c(c1)O[C@@](C)(c1c(C)oc(N)c1C#N)[C@@H](C2)C3=O 587431797 GRPISELFCIXBEH-KPZWWZAWSA-N 324.336 2.713 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c(C)nn(CCO)c1C 587902950 SOMMWJGPEHNKLV-UHFFFAOYSA-N 304.777 2.554 30 1 DFEF CCCNc1ncc(C#Cc2cc(Cl)ccc2OC)cn1 587908097 LHCQCLKNWSNNKQ-UHFFFAOYSA-N 301.777 3.360 30 1 DFEF CC[C@H](CO)/N=C\C1=C(O)[C@@H](C(=O)c2ccccc2)CCC1=O 1779847321 CZBUGKDYZVVMSA-FSOISEEFSA-N 315.369 2.502 30 1 DFEF COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1ccsc1)CN32 101028201 YYARMPHGHWVBMX-PKTVVXHUSA-N 313.422 2.682 30 1 DFEF O=C(NO)c1cc2ccn(Cc3ccc(Cl)s3)c2cn1 34127027 XRBWPVMYQFLPST-UHFFFAOYSA-N 307.762 2.919 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc(C(N)=O)c1F 587916593 OTVFEUCXACQFSA-UHFFFAOYSA-N 303.720 2.986 30 1 DFEF CCc1[nH]nc(C(=O)O)c1C#Cc1cc(Cl)ccc1OC 587903231 ANFMFZLASLOPSA-UHFFFAOYSA-N 304.733 2.732 30 1 DFEF N#CCC(=O)N=c1nc(-c2ccc(Cl)c(Cl)c2)[nH]s1 1857607127 QDAZJEMOLDXXHE-UHFFFAOYSA-N 313.169 2.786 30 1 DFEF CC(C)C[C@@H](NC(=O)[C@@H](CS)[C@@H](C)c1ccccc1)C(=O)O 26020431 ZMDNTXJUQVHZCU-AEGPPILISA-N 323.458 2.952 30 1 DFEF N/C(=N/Cc1ccccc1)NN=Cc1ccnc2ccccc12 263590956 KMODGCDBZYVAOD-UHFFFAOYSA-N 303.369 2.673 30 3 DFEF COC(=O)c1cc(CC#Cc2cc(Cl)ccc2OC)on1 587899372 BVHUBKJOYKOTNL-UHFFFAOYSA-N 305.717 2.717 30 1 DFEF N#Cc1cnc2c(N=Nc3ccc(Cl)cc3)c(N)nn2c1N 957608709 FXMRCYHVMDHZAC-UHFFFAOYSA-N 312.724 2.834 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3C[C@@H]4CC[C@H]2[C@H]4C3)cc1 102969728 KGDFSOFNEIUXNM-YLZQRFBRSA-N 304.415 2.695 30 1 DFEF Cc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1C#N 103169627 XNXSKIYJYGNZTN-UHFFFAOYSA-N 310.401 2.828 30 1 DFEF O=C(Nc1ccc(F)cc1)[C@@]12C[C@@H]1/C(=N\O)c1ccccc1O2 66258520 BVEWFTIBKOIQJC-VHMUTBNBSA-N 312.300 2.794 30 1 DFEF C(#Cc1ccc(CN2CCOCC2)cc1)CCN1CCCCC1 45285115 QTHFIFDZWPIKFW-UHFFFAOYSA-N 312.457 2.746 30 1 DFEF N#Cc1nc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2nc1C#N 587086673 CBUKPLDWBLVQCJ-UHFFFAOYSA-N 319.715 2.898 30 1 DFEF COC(=O)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587191284 XFNFUSINAQBTSW-UHFFFAOYSA-N 309.325 2.900 30 1 DFEF CCn1cc([C@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)c(C)n1 587389072 DZYIRJGIZBQDOG-SFHVURJKSA-N 324.384 2.876 30 1 DFEF COc1cc(CNC(=O)/C=C/c2ccc(C#N)cc2)ccc1O 13832543 JIBJZYRKLRRCKX-VQHVLOKHSA-N 308.337 2.602 30 1 DFEF N#Cc1ccc(-n2nncc2CCC(=O)c2ccccc2)cc1 49034942 XGOQTPHXPALABI-UHFFFAOYSA-N 302.337 2.954 30 1 DFEF CC/C=C\C=C\[C@]1(C)OC(OC)=C(C(=O)C[C@H](C)OC)C1=O 15263853 LHMJRRLGZPCRAH-FRTDXIRESA-N 308.374 2.719 30 1 DFEF COc1ccc(/C=C/C(=O)c2ccc(-n3cnnn3)cc2)cc1 1857564926 ZJRKIODLNCKHCJ-NYYWCZLTSA-N 306.325 2.567 30 1 DFEF CCOC(=O)c1ccc(NCC#CCN2CCCCC2)cc1 1658104 NTFLMRBMTVSCSV-UHFFFAOYSA-N 300.402 2.765 30 1 DFEF C#C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc2ccccc2c1 2356629284 YEHISLMRGVAGLN-QSFXBCCZSA-N 318.420 2.913 30 1 DFEF CC(=O)OCC=CC#CC#CC=CC=CCCCOC(C)=O 2356675308 QHXFTVWYKDZXPJ-UHFFFAOYSA-N 300.354 2.568 30 1 DFEF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cccc(C#N)c2[nH]1 587223737 FGPTZPVUYIHJCK-LBPRGKRZSA-N 320.352 2.518 30 1 DFEF CC(=O)C(Br)=C(Br)Br 14769513 UHYNWRNLMIBAEP-UHFFFAOYSA-N 306.779 2.929 30 1 DFEF biogenic COc1cc(CC/N=C2\C=C(O)c3cccnc3C2=O)ccc1O 100897884 ANDJBGDLJBNERR-CPNJWEJPSA-N 324.336 2.575 30 1 DFEF COc1ccccc1/C=C1\CC[C@H](CCN2CCOCC2)C1=O 31840400 FEJNUNADDFBMNT-PWVLXBNSSA-N 315.413 2.780 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(-n2cccn2)c(N)c1 587909622 XDXXXNQOWXCFLQ-UHFFFAOYSA-N 324.771 2.911 30 1 DFEF CC(=O)C(=NNc1ccccc1)[C@@]1(C)NCCc2c(C)ccnc21 963072477 SAUYGVRCQIWSOX-LJQANCHMSA-N 322.412 2.808 30 1 DFEF CC1=C2[C@H](O)[C@@H]([C@@H](C)C(=O)NCC(C)C)CC[C@@]2(C)C=CC1=O 17189361 LSLXPIOSZILQSX-JTYAGIKBSA-N 319.445 2.627 30 1 DFEF N#C[C@@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1 205045911 DLZJFUWJIGTHDZ-SWLSCSKDSA-N 309.373 2.980 30 1 DFEF N#Cc1ccc(NC(=O)c2ccc3cccnc3c2O)c(C#N)c1 1149326484 IEXQFJSXKPDVKK-UHFFFAOYSA-N 314.304 2.936 30 1 DFEF COc1cccc(C(=O)C[n+]2ccn(C)c2SC(C)C)c1 26392394 CNELCDASEVYSEH-UHFFFAOYSA-N 305.423 2.705 30 1 DFEF C=C1CC[C@H]2CCC(=O)[C@@](O)(C(=O)CC(C)=C[C@H](O)C1)C2(C)C 2356655592 HZQWADRFALGEMB-QMTMVMCOSA-N 320.429 2.729 30 1 DFEF CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](O)C[C@H](C)[C@@H]2[C@]1(C)C(=O)C=CO 2356722861 RQTOOVRGXPIEGF-TVGHHNFTSA-N 322.445 2.860 30 1 DFEF COc1ccc2c(c1)C(=O)[C@@]1(O)C(=CC3=CCCC3=C1C)C2=O 2356725148 JXVLYRNWNYPGMI-IBGZPJMESA-N 308.333 2.782 30 1 DFEF C#C[C@@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1ccc(F)cc1F 2356820553 FMJCWTMXZWLIEP-DYEKYZERSA-N 320.339 2.857 30 1 DFEF C=C1CC[C@@H]2CC[C@H](O)[C@@](O)(C(=O)C/C(C)=C/[C@@H](O)C1)C2(C)C 35034278 AEJPZVZJLAWSDL-FPPMGGKGSA-N 322.445 2.521 30 1 DFEF C=CCN1C[C@H]2CCC[C@@H]1CN2Cc1ccc(OC)cc1OC 40859905 GZWOTWBZSYRLOY-IAGOWNOFSA-N 316.445 2.929 30 1 DFEF C=C[C@@H](O)C#CC#CC[C@@H](O)[C@H](CCCCCCC)OC(C)=O 85832049 PNELZYLPPYPWTP-QRVBRYPASA-N 320.429 2.583 30 1 DFEF in-man CCO/C=C(/C(C)=O)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443432 VHGCGTLQGZIGFY-XQRUZYKASA-N 316.353 2.711 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cn(C)c2ncnc(N)c12 587911634 YEJADZHJEFDNMP-UHFFFAOYSA-N 312.760 2.612 30 1 DFEF COc1ccc(-c2cc(C(=O)NO)on2)cc1OC1CCCC1 13777034 PCEGDHYCQUGWCX-UHFFFAOYSA-N 318.329 2.791 30 1 DFEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(O)nc2ccccc12 2356585779 BONBGPPUNLJZDO-OESLAJAZSA-N 310.397 2.870 30 1 DFEF N#C/N=C(/NCCCc1c[nH]cn1)NCCCC1CCCCC1 49052800 QIWLJEVQILVPGG-UHFFFAOYSA-N 316.453 2.719 30 1 DFEF CC(=O)C1=C(C)N=C(SCCC(=O)O)N[C@H]1c1ccccc1 98084773 UKKLVFSCEPWYNJ-HNNXBMFYSA-N 318.398 2.758 30 1 DFEF Cc1ccc(C2=C(NNc3ccccc3)C(=O)C(=O)N=N2)cc1 103918886 YXBJCQGXOLNAPF-UHFFFAOYSA-N 306.325 2.842 30 3 DFEF C=C1[C@H](O)[C@@]23CC[C@]45C(=O)[C@@H]2C[C@H]1C[C@H]3C4=CCC[C@@]5(C)C=O 2356857974 SONOJNIOSBMGDY-BOYIVMGESA-N 312.409 2.834 30 1 DFEF CC(C)[C@H](/C=C/c1ccccc1)n1cc(/C=C/C(=O)NO)nn1 72176651 KLJXXZBLVBOKRY-GEBLCLRISA-N 312.373 2.707 30 1 DFEF C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@@H]1[C@H](CC)CCCC 473247442 CYIUHMSHHVOLDO-UMVBOHGHSA-N 311.447 2.669 30 1 DFEF Cc1nc[nH]c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888868 BVNXUALAGVUOMU-UHFFFAOYSA-N 322.195 2.735 30 1 DFEF CCCCCCCC(=O)NCCCc1nc2ccnc(N)c2[nH]1 587228695 WPXULCYECUBFPW-UHFFFAOYSA-N 317.437 2.949 30 1 DFEF COc1cc2c(cc1OC)C(=O)[C@@H](C(=O)c1ccc(C#N)cc1)C2 101324056 HIMOSDGVOMFBDX-OAHLLOKOSA-N 321.332 2.813 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1c(C)nn(C)c1C)O2 587392066 VWQHPQKOYVPNPM-SFHVURJKSA-N 324.384 2.702 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2[C@H](NCc2ccccc2)[C@H]1O 13652384 SCWHDFQWIPKECK-ZWKOTPCHSA-N 308.381 2.921 30 1 DFEF O=C1ON(C(=O)OCc2ccccc2)C[C@H]1Cc1ccccc1 1857575409 UAEUMAVBZOWYSC-MRXNPFEDSA-N 311.337 2.956 30 1 DFEF O=C(NO)[C@@H](c1ccc(-c2cnccn2)cc1)c1ccccc1F 1857598080 XNKNHMFYODNSOB-KRWDZBQOSA-N 323.327 2.920 30 1 DFEF O=C1C=CC(Cl)=C/C1=C1\C=C(c2ccccc2[N+](=O)[O-])NN1 104026827 SRBWWRIKLXPKJX-QBFSEMIESA-N 315.716 2.559 30 3 DFEF C[C@H](/N=C/c1ccc(OCc2cccc(F)c2)cc1)C(N)=O 34883237 RJJDIVMWGWHPFE-QDBSGRMGSA-N 300.333 2.697 30 1 DFEF in-vivo CC(=O)O[C@@H]1/C=C(/C(=O)O)CC/C=C(/C)C(=O)/C=C\C1(C)C 36375122 CAWJVIXEBADTAC-BRAXXFKGSA-N 306.358 2.821 30 1 DFEF CC(C)[C@@H](/C=C/c1ccccc1)n1cc(/C=C/C(=O)NO)nn1 72176650 KLJXXZBLVBOKRY-JHAKNAQCSA-N 312.373 2.707 30 1 DFEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CC#N 587867867 PNJBPXFJVWPQDU-UHFFFAOYSA-N 310.235 2.526 30 1 DFEF O=C1Nc2ccccc2/C1=C1/Nc2ccc([N+](=O)[O-])cc2C1=O 1772612859 DAAASSLHIWSEKX-YPKPFQOOSA-N 307.265 2.566 30 1 DFEF COC1=C(O)[C@@H]2O[C@@H]2C(CNC(=O)CCCCC=CC(C)C)=C1 2356331326 WMWLURSWELRQLQ-MSOLQXFVSA-N 321.417 2.999 30 1 DFEF C=C1O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(C)=O)[C@@H]2C1=C 2356401346 ZXWYHLPEHRKPMY-CUVWDTIOSA-N 302.370 2.804 30 1 DFEF Fc1ccc(N2CCN(CCC#Cc3cccnc3)CC2)cc1 52604065 KPSYTMDZRNIFGA-UHFFFAOYSA-N 309.388 2.785 30 1 DFEF CN(C)c1ccc(/C=C/C2=N/C(=C3\C=CC=CC3=O)ON2)cc1 100573827 DBEAUNZONNVIBA-PQGFFOKXSA-N 307.353 2.606 30 1 DFEF O=c1oc(CCCO)cc2ccc(C#Cc3cccnc3)cc12 61949569 GAVKEMIXIIMNDL-UHFFFAOYSA-N 305.333 2.513 30 3 DFEF CCOC(=O)[C@@H]1C(=O)C=C(N2CCCC2)C[C@H]1c1ccccc1 40420238 ICWJCHBOLDYCLJ-WMZOPIPTSA-N 313.397 2.902 30 1 DFEF N#CC(C#N)C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772581757 LSTAISHIPVMJJD-AULYBMBSSA-N 319.372 2.933 30 1 DFEF CC1=C(O)/C(=C(/Cc2ccc3ccccc3n2)NO)C=CC1=O 103916527 PUPORZBSLXCREA-PEZBUJJGSA-N 308.337 2.981 30 3 DFEF CC1(C)Cc2ccc(C#N)cc2[C@@H](NC(=O)c2ccccc2)[C@H]1O 26981301 FKFFUQXMIZUBBR-QZTJIDSGSA-N 320.392 2.973 30 1 DFEF COc1ccc2c(c1)C(=O)[C@]1(O)C(=CC3=CCCC3=C1C)C2=O 2356725149 JXVLYRNWNYPGMI-LJQANCHMSA-N 308.333 2.782 30 1 DFEF COc1c(CC2=NO[S@@](=O)N2)cc(Cl)c2ccccc12 34347642 ZHRKNKOPKDYXFF-FQEVSTJZSA-N 310.762 2.556 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cncc2nc(CO)[nH]c12 587911720 OKARJDRJWZTJPT-UHFFFAOYSA-N 313.744 2.512 30 1 DFEF C=C(C)n1c(=O)n(C(=O)C2CC2)c2cc(Br)cnc21 1857753927 MFSITGWXFFTVKV-UHFFFAOYSA-N 322.162 2.501 30 1 DFEF CCn1cc(C#Cc2cc(Cl)ccc2OC)c(C(=O)O)n1 587909612 WKFRJSAHUDGHKB-UHFFFAOYSA-N 304.733 2.663 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c(C)nn(CCCN)c1C 587902624 IWFDALCLFYGJKW-UHFFFAOYSA-N 317.820 2.911 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(C(=O)O)c(OC)c1 587909237 NLZDLMUGUWMIHE-UHFFFAOYSA-N 317.728 2.850 30 1 DFEF CCN1c2ncc(CCC#N)cc2C(=O)N(C)c2cccnc21 5842214 VBJZVMYVUMEGLS-UHFFFAOYSA-N 307.357 2.681 30 1 DFEF O=C(/C=C(\O)c1nc[nH]n1)c1ccc(Cc2ccc(F)cc2)[nH]1 101133532 OOHMQKLMRUDABO-NVNXTCNLSA-N 312.304 2.645 30 1 DFEF Cc1cccc(O)c1-c1cc([C@@H]2CCCNC2)c(C#N)c(N)n1 28347036 LISRATAMYXXEKM-GFCCVEGCSA-N 308.385 2.684 30 1 DFEF O=C1/C(=C/c2ccc([N+](=O)[O-])o2)Oc2ccc([N+](=O)[O-])cc21 27185483 SDUWVACQKPCBKC-WDZFZDKYSA-N 302.198 2.712 30 1 DFEF O=C1CN2/C(=N/c3ccccc3)OC[C@@H]2CN1C1CCCCC1 96915404 HDIADXQEPUJWHY-NXDJFEHLSA-N 313.401 2.550 30 1 DFEF N#Cc1c(O)cccc1/C=C(/O)C(=O)N/C=C\c1ccc(O)cc1 13378885 RQNADKCLNVZFPU-ABHVWSBLSA-N 322.320 2.655 30 1 DFEF CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2/C1=N\O 13832201 LETMOYGAMBAZEL-LVZFUZTISA-N 305.337 2.827 30 1 DFEF C=CCOc1ccc([C@@]2(O)c3ccccc3C3=NCCCN32)cc1 1861993 ITUOKHXUFQVQDH-HXUWFJFHSA-N 320.392 2.911 30 1 DFEF N[C@H](CS)CNc1ccc(Oc2cccc(C(=O)O)c2)cc1 26982870 PISFSCPPQAUWHU-LBPRGKRZSA-N 318.398 2.846 30 1 DFEF [N-]=[N+]=NCc1ccc(/C(O)=C\C(=O)C(=O)O)cc1CN=[N+]=[N-] 100990423 OQGGCMYBTWRVAA-ONNFQVAWSA-N 302.250 2.860 30 1 DFEF COc1c([C@@H](O)CC=C(C)C)cc(O)c2c1C(=O)C=CC2=O 14618199 ILTIJHIVTUMMEE-NSHDSACASA-N 302.326 2.726 30 1 DFEF biogenic O=C(NO)c1cnc(NC2(c3ccc(F)cc3)CCCC2)nc1 145892225 DOTSHPRUISTWSC-UHFFFAOYSA-N 316.336 2.616 30 1 DFEF CCOc1ccc(C#Cc2ccc(CCNC(C)=O)cn2)cc1 142370070 MGQUOILGTIMIHC-UHFFFAOYSA-N 308.381 2.559 30 1 DFEF N#Cc1ccc(-c2cc(CC(=O)O)cc(CC(=O)O)c2)s1 653837750 ZZWNALCCEJAKPW-UHFFFAOYSA-N 301.323 2.541 30 1 DFEF N#Cc1cccc2nc(-c3cccc(-c4cnc(N)nc4)c3)[nH]c12 587255041 WFWYLZWKLCZIDQ-UHFFFAOYSA-N 312.336 3.141 30 1 DFEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(F)c(F)cc3[nH]2)C1=O 587038918 NVSUJHWHFYVAIB-NSHDSACASA-N 323.324 2.634 30 1 DFEF CC(=O)CC/C=C(C)\C=C\C1=C(C)C(=O)C[C@H](O)[C@]1(C)C(=O)O 85599591 PXXHDUBRLSPXSM-KNNZYEHJSA-N 320.385 2.599 30 1 DFEF C[C@H](C#N)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772643516 AFDUFMMORKZZEA-LLVKDONJSA-N 307.357 2.602 30 1 DFEF C#C[C@]1(O)CO[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C 26992277 JXSFWBDECFNFEC-WPVAHCMFSA-N 312.409 2.904 30 1 DFEF C=CCNC(=S)Nc1ccc(-c2n[nH]c(=S)n2C)cc1 29409503 HBBAXTANPXSXBF-UHFFFAOYSA-N 305.432 2.617 30 1 DFEF N#Cc1nc(Cl)cc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c12 587151997 XOGZQBGJBUXGHA-LBPRGKRZSA-N 319.702 2.809 30 1 DFEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H]([C@@H](C=O)c2ccncn2)N1 962960280 WNARGOYFNIIXKP-YFROIQMUSA-N 320.396 2.906 30 1 DFEF O=C1/C(=C/c2ccc(CO)o2)CC/C1=C\c1ccc(CO)o1 1857773308 NAQRDUSZIVBOIN-MKICQXMISA-N 300.310 2.687 30 1 DFEF N#Cc1ccccc1COc1cccc2c1cnc1ncnn12 103169391 NKKDYXJVEKLAGV-UHFFFAOYSA-N 301.309 2.728 30 1 DFEF C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Cl)c21 27717313 AYUGQAIEBQUVSS-MFOYZWKCSA-N 305.765 2.915 30 1 DFEF C=C1[C@H](OC)O[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@@]23CO3)C1(C)C 86034503 LKBSAEYPXLKMFU-YRKCPSGISA-N 322.401 2.502 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc(-n2cnnn2)c1 587905031 INNOHNVFYDWMFD-UHFFFAOYSA-N 310.744 2.724 30 1 DFEF COC(=O)CCn1cc(C#Cc2cc(Cl)ccc2OC)cn1 587908955 GEDWSKYQZHXXNC-UHFFFAOYSA-N 318.760 2.508 30 1 DFEF CC(=O)N1C(=O)/C(=C2\Nc3ccccc3C2=O)c2ccccc21 102270477 RZVXJSZWSIFWPL-NXVVXOECSA-N 304.305 2.599 30 1 DFEF C[C@]12CC[C@@H]3C(=CC=C(O)C(=O)O)C(=O)CC[C@@H]3[C@H]1CCC2=O 2356644522 JRZZGZUMLBSRII-DWSVRVFQSA-N 318.369 2.814 30 1 DFEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@@H]1C 40872834 MBSGLTDLXRVGJU-XPTSAGLGSA-N 308.765 2.819 30 1 DFEF COc1ccc(-c2cc(C[C@H]3CO3)ccc2O)cc1C[C@H]1CO1 84618492 RZSVCGNVOPKXEE-HOTGVXAUSA-N 312.365 2.950 30 1 DFEF Cc1nc(N(C)C)ncc1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587194548 JIRRUUKBHZTFGS-UHFFFAOYSA-N 312.764 2.919 30 1 DFEF N#Cc1cc(F)ccc1-c1nc2cc3c(cc2[nH]1)NC(=O)CO3 587158848 RCDWVLBDSMKTFV-UHFFFAOYSA-N 308.272 2.572 30 1 DFEF C[C@]12C(=O)CC[C@@H]1[C@@H]1C=CC3=CC(=O)CC[C@]3(C)[C@H]1C[C@H]2O 2356448602 JDBXHXOAXIPCIC-QSHQZYPVSA-N 300.398 2.834 30 1 DFEF CC(C)=CC(=O)CC(C)=CC[C@@]1(CC(=O)O)CC(=O)CC[C@H]1O 2356347102 JKEZDMONZRHNLR-AEFFLSMTSA-N 322.401 2.823 30 1 DFEF C#CCN(C)C(=O)c1onc(-c2ccc(Cl)cc2)c1[C@@H](C)O 2356296014 ZQKMXAABGIZMSU-SNVBAGLBSA-N 318.760 2.754 30 1 DFEF COCc1cc2c3c(c(N)c(Cl)c(N)c3n1)N(C)[C@H]2S 2356789972 DYNKUKUXNVXXGA-ZDUSSCGKSA-N 310.810 2.577 30 1 DFEF N#Cc1cc2nc(CCOc3ccc(C=O)cc3)[nH]c2cc1C#N 587566302 FMVJVDNQJOVELV-UHFFFAOYSA-N 316.320 2.740 30 1 DFEF CSc1nnc(C(C)(C)C)c(=O)n1/N=C\c1ccccc1 13113602 CKGAYKFDVPKFRO-YBEGLDIGSA-N 302.403 2.540 30 1 DFEF COc1ccc(C(=O)C=Cc2cc(O)c(OC)cc2O)cc1O 2356417755 LHLLBACWHOWRGG-UHFFFAOYSA-N 316.309 2.717 30 1 DFEF CC(=O)C=CC=C(C)C(=O)C[C@]12O[C@]1(C)C[C@H](O)CC2(C)C 2356313157 TZWWPDLYFDCQNO-ZTFGCOKTSA-N 306.402 2.746 30 1 DFEF COc1cccc(-c2cc(-c3cccnc3)c(C#N)c(=O)[nH]2)c1 6297901 ISBIZBWNJJCIBG-UHFFFAOYSA-N 303.321 2.984 30 1 DFEF COc1ccc(CN2C(=O)/C(=N\O)c3cc(F)ccc32)cc1 43058898 ASNZOYUVYRPTSF-SDXDJHTJSA-N 300.289 2.559 30 1 DFEF C[C@]12C=CC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](O)[C@@H]2O 136772880 OBKBVYFGWVTJCL-DMOCAWBKSA-N 304.430 2.706 30 1 DFEF COc1nc(OC)nc(Sc2ccc(C#N)cc2Cl)n1 1857589463 TUYUYHABVSEBIB-UHFFFAOYSA-N 308.750 2.565 30 1 DFEF CC(=O)ON1C(=O)/C(=C/c2ccccc2)N=C1c1ccccc1 34074639 ZZEZCTHRXOIBNR-VBKFSLOCSA-N 306.321 2.795 30 1 DFEF CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1 42764775 KKWWOQPHXWAZME-UHFFFAOYSA-N 309.450 2.651 30 1 DFEF COC(=O)c1nc(O)ccc1C#Cc1cc(Cl)ccc1OC 587903373 PSNOGPDXOMRQTR-UHFFFAOYSA-N 317.728 2.636 30 1 DFEF Nc1ncnc(C#Cc2cncnc2)c1-c1ccc(Cl)cc1 28646543 UPWAAZGOSYHWKD-UHFFFAOYSA-N 307.744 2.569 30 1 DFEF CCCCCC=CC1=CC(=O)[C@@H]2O[C@@]2(CC=C(C)C(=O)O)[C@H]1O 2356718777 GOKUWFBEIWEHHF-BQFCYCMXSA-N 320.385 2.552 30 1 DFEF Cc1cc2c(c(O)c1O)[C@]1(C)C=CC(=O)C(C)(C)C1=C(O)C2=O 217015416 BBEWYNXZQMZAPG-SFHVURJKSA-N 314.337 2.837 30 1 DFEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCOCC4)[C@H]3C[C@H]12 82051290 YEGTXKOAAYOPAP-VYIWNADRSA-N 319.445 2.633 30 1 DFEF CCCCNC[C@@H]1C(=O)O[C@H]2[C@H]1CCC(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12 96910775 WPPZQRWAWWJDRX-SGVCOHRXSA-N 319.445 2.822 30 1 DFEF CC1(C)C(=O)O[C@H](O)[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13 257452932 JEZFFKVMFCDTRK-QTOXSDDTSA-N 320.429 2.878 30 1 DFEF endogenous,in-man Cc1cccc(N2CCN(/N=C/c3ccc(O)cc3O)CC2)c1 299852517 TYMJZGJKBIKWNG-CPNJWEJPSA-N 311.385 2.562 30 1 DFEF CCOC(=O)Cc1ccc2nc(-c3cc(O)cc(C#N)c3)[nH]c2c1 587191088 NPQMXLPLLILZAV-UHFFFAOYSA-N 321.336 2.913 30 1 DFEF Cc1cc(C#Cc2ccc(CCC(=O)O)cc2)nc(Cl)n1 72116621 BNLHRAHBMGBALX-UHFFFAOYSA-N 300.745 2.855 30 1 DFEF N#CN/C(N=c1cc[nH]cc1)=N/CC12CC3CC(CC(C3)C1)C2 1772579163 CJCICKPXWHIDJR-UHFFFAOYSA-N 309.417 2.558 30 1 DFEF COc1ccc(C(=O)/N=C2\N[C@@]3(CCCCO3)CCS2)cc1 169316199 VITJFOYLOHJZIF-MRXNPFEDSA-N 320.414 2.815 30 1 DFEF C/C(O)=C1\C(=O)[C@@H](CC(C)C)N(Cc2ccc(F)cc2)C1=O 101158175 LRNZISHTASALBU-ADVGAGMGSA-N 305.349 2.984 30 1 DFEF COc1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2C)cc1 104036184 NDJNBDFBZUWNRT-CFBLSMTOSA-N 323.348 2.747 30 3 DFEF CC(C)C[C@H](S)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)O 253635407 YBIZKEFULFLDEE-YUELXQCFSA-N 323.458 2.779 30 1 DFEF CC[C@H](Oc1ccccc1F)c1nc2nc(C#N)c(C#N)nc2[nH]1 587155456 LIYQCWNQHKCVPI-LBPRGKRZSA-N 322.303 2.765 30 1 DFEF C=C1[C@H]2C[C@H]3[C@@H]4N=C[C@@]5(C)CCC[C@@]46[C@@H]5CC[C@@]3([C@@H]1O)[C@@]6(O)C2 2356371405 YYGZDEFJEWISCO-OMWZYICQSA-N 313.441 2.714 30 1 DFEF COC(=O)CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@]4(C)C2)[C@@H]31 102828521 NUIVTFDVMXNHQW-AAEAFBNASA-N 304.386 2.659 30 1 DFEF CC(/C=C/c1ccccc1)=C\C(=O)NCCCCCC(=O)NO 45498626 FIMYEORZUZGRFU-TVYVBBRWSA-N 316.401 2.828 30 1 DFEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](O)[C@](C)(CO)[C@H]1C[C@@H]3O 5037509 ZHAIQJLGKAVXSD-SSADKFRXSA-N 320.473 2.889 30 1 DFEF C/C(=N\OC[C@@H](O)CNC(C)(C)C)c1c[nH]c2ccccc12 169328558 RYEZHYDUXMCULU-DZUMZMOTSA-N 303.406 2.658 30 1 DFEF CC(=O)O/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1 100374780 PWRDVDUSIBULQB-LALPNIDTSA-N 319.320 2.743 30 1 DFEF C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12C=CC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 104374165 WKDIZCSRKTURDM-MRHRZZIRSA-N 314.381 2.941 30 1 DFEF in-man CCOc1cc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)ccn1 113236076 AMUUQCAFFGBBTO-OAHLLOKOSA-N 322.408 2.947 30 1 DFEF N#Cc1c(-c2ccccc2)csc1NC(=O)c1cn[nH]c1N 84615615 DBUNYIPLURVMPS-UHFFFAOYSA-N 309.354 2.844 30 1 DFEF COc1ccc(/C=C\C(=O)c2cc(O)c(OC)c(O)c2)c(O)c1 238783081 UXBSNCHWDWECDB-XQRVVYSFSA-N 316.309 2.717 30 1 DFEF C=CCn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O 95552296 ZHFZFWQLQPTIEC-UHFFFAOYSA-N 304.305 2.794 30 1 DFEF CC(C)(C)c1ccc(/C(=N\NC(N)=S)c2ccccn2)cc1 95598176 RKHQJJHPXIJKFJ-HMMYKYKNSA-N 312.442 2.965 30 1 DFEF Cc1ccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)cc1 96933589 KMSACCFSNMIWJB-OAHLLOKOSA-N 322.408 2.679 30 1 DFEF CNc1nc(C)nc(O)c1C#Cc1cc(Cl)ccc1OC 587903632 VXNMNSAATYJALH-UHFFFAOYSA-N 303.749 2.594 30 1 DFEF COC(=O)CN1[C@@]2(C#N)CCCC[C@@H]2C[C@H]2CCCC[C@]21C#N 13718558 DLDKEYYKRGCFRJ-AHCXZYCDSA-N 315.417 2.770 30 3 DFEF COc1cc(CNC(=O)C#Cc2ccc(Cl)cc2)ccc1O 13832556 NTXZIERAHKWSDB-UHFFFAOYSA-N 315.756 2.722 30 1 DFEF CS(=O)(=O)c1ccc(C2=C(c3ccccn3)C(=O)CC2)cc1 3950576 PWPSMWQEJAVBDC-UHFFFAOYSA-N 313.378 2.759 30 1 DFEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cncn2C)n1 29125918 NQKMBLMIHNVIMC-UHFFFAOYSA-N 304.275 2.795 30 1 DFEF CCCCCOc1cccc(NC(=O)C(=O)OCC)c1C#N 27849692 AIMFTQFKKFKSGA-UHFFFAOYSA-N 304.346 2.629 30 1 DFEF C=C1[C@@H](O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)CO)[C@@H]2C[C@H](O)[C@@H]1C3 2356535874 LJSYRQSDMJDHAQ-WYQQMFRLSA-N 320.473 2.889 30 1 DFEF O=C1C(NCCc2ccc(O)cc2)=Cc2nccc3c[nH]c1c23 2356841026 NDZKQDNXFDKJQE-UHFFFAOYSA-N 305.337 2.638 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(C(N)=O)c(OC)c1 587903838 RAJKMGXVNLQFOY-UHFFFAOYSA-N 315.756 2.856 30 1 DFEF CCc1s/c(=N\N=C(/C)COc2ccccc2)n(C)c1O 169728443 BTYVAUDCYSAPED-DDNNWOMUSA-N 305.403 2.710 30 1 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C1=C(C[C@H](C)C1=O)[C@H](O)[C@@]3(C)O)C2(C)C 2356550354 DUFLULHNEVXHJR-YLGOINDDSA-N 316.441 2.872 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@](C=O)(c1cc(F)ccc1F)O2 587381541 ISRVAVLMFQDEHJ-KRWDZBQOSA-N 317.291 2.915 30 1 DFEF C[C@@]1(C(C#N)C#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567063 BSSIHDPDKWCRDY-QAPCUYQASA-N 320.304 2.776 30 1 DFEF N#C[C@@H](C(=O)O)[C@@H]1C(=O)N(Cc2ccc(F)cc2)c2ccccc21 100786895 BCEXTINXRJCDKM-GDBMZVCRSA-N 324.311 2.680 30 1 DFEF CN1CCc2c[nH]c3c2[C@H]1C=C(NC=Cc1ccc(O)cc1)C3=O 2356810919 BCPIHSDDTNFUBV-MRXNPFEDSA-N 321.380 2.590 30 1 DFEF COCC/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O 45261819 ZRDFYMOUIUGIMY-CMDGGOBGSA-N 320.728 2.606 30 1 DFEF N#CC12c3ccccc3C(c3ccccc31)[C@H]1C(O)=NC(=O)[C@@H]12 40380178 YRRCMEODHNPXDE-BWRBCVJASA-N 300.317 2.684 30 1 DFEF O=C1C=CN(Cc2cccnc2)C(=O)[C@@H]1Cc1ccc(F)cc1 957654795 XGZGNWJIARXMPD-MRXNPFEDSA-N 310.328 2.505 30 1 DFEF COc1ccc(/C=N/N=C2\CC(C)(C)Cc3n[nH]c(=O)cc32)cc1 13544118 OMELJXJCHYXPCB-NKFKFSAASA-N 324.384 2.574 30 1 DFEF CCCCc1ccc(C(=O)NOCCCCCC(=O)NO)cc1 169353989 WROUKMHRIMDALQ-UHFFFAOYSA-N 322.405 2.756 30 1 DFEF COC=C1C(=O)c2c(O)cc(OC)cc2[C@@H]2O[C@](C)(OC)C[C@H]12 2356444532 YNQDIUITYOXMCO-NVGVWMPQSA-N 320.341 2.568 30 1 DFEF COC(=O)CSCCCCOC1=C(C)C(=O)S[C@@H]1C 28330624 RABQWPYHDVEOPL-SNVBAGLBSA-N 304.433 2.625 30 1 DFEF C=C1[C@H]2CC[C@H]3[C@]4(C)[C@@H](O)OC(=O)C(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1O 257521878 QINXJSIKYUBGSE-KTUVFZEBSA-N 320.429 2.638 30 1 DFEF endogenous,in-man C=C1C(=O)OC[C@H]1[C@@H](C=C(C)CC(=O)C=C(C)C)OC(C)=O 2356668420 PESOQZBIMLBDHX-HZPDHXFCSA-N 306.358 2.519 30 1 DFEF N#CCCN[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1 254134814 QEPIOWJTIVDGNQ-JOCQHMNTSA-N 308.389 2.900 30 1 DFEF CN(C)C(=O)c1ccc2nc(-c3ccc(O)c(C#N)c3)[nH]c2c1 587187723 JNIWBSLQQAFJAL-UHFFFAOYSA-N 306.325 2.509 30 1 DFEF CC(=O)O[C@@H]1C[C@H]2CC(C)=CC(=O)[C@@]23CCCN(C)CCC=C13 2356413870 LNHSQQAPPKUUCZ-SUMDDJOVSA-N 317.429 2.886 30 1 DFEF O=C1C(NCc2ccc(Cl)cc2)=CC2=NCCc3c[nH]c1c32 29124072 XUJHZYNUTZCPBR-UHFFFAOYSA-N 311.772 2.883 30 1 DFEF CCCCCC[C@@H]1CN[C@@H]2C=CC(=CC=CC(=O)O)[C@]23O[C@@H]13 2356457232 IVHGKKQKWPIHDE-WCZJQEMASA-N 303.402 2.819 30 1 DFEF CC#CC#CC=C1C=C[C@@]2(C[C@H](OC(=O)CC(C)C)CO2)O1 2356703944 BNSCLXCFIRYOIH-WMZOPIPTSA-N 300.354 2.558 30 1 DFEF COC(=O)c1sc2cc(C#Cc3cccc(N)c3)cnc2c1N 66077093 FTDAUWWWWHEDPW-UHFFFAOYSA-N 323.377 2.647 30 1 DFEF C=C(C)[C@@H](OC(=O)c1cc(OC)cc2c(C)cccc12)C(N)=O 144403643 RGULCKAWHBRRML-MRXNPFEDSA-N 313.353 2.744 30 1 DFEF COC(=O)c1cccc2nc(COc3ccc(C#N)cc3)[nH]c12 587191690 VICQITIYUHHEMW-UHFFFAOYSA-N 307.309 2.800 30 1 DFEF CC[C@@H](C)N1CC(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)C1=O 103293272 OGIKBPJTZDBYIT-WGKGOADCSA-N 317.385 2.953 30 1 DFEF CC1=CCCC[C@H]2C(=O)O[C@@H](c3c(O)ccc(O)c3C1)[C@@]21CO1 2356735060 SYMBLPUAYBNDCM-ULFGMLNVSA-N 316.353 2.754 30 1 DFEF CCO[C@@H]1CC[C@H]2CC3=C(O[C@H]2O1)c1ccccc1C(=O)C3=O 72172274 FOIXFFCXNKFBPS-MWJQBAMBSA-N 314.337 2.699 30 1 DFEF C=CCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)OC)CN(C)[C@H]1C2 40676343 KPXSJGBSVOMSBS-HFTRVMKXSA-N 324.424 2.960 30 1 DFEF C[C@@H](CCC(=O)O)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)CC3 238778786 GFKPPJZEOXIRFX-NBGRUEAGSA-N 320.385 2.591 30 1 DFEF CC#CC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(CC)nc1C)C(=O)N2 621431408 CNLNJTGGDWDWNO-UVTDQMKNSA-N 319.364 2.979 30 1 DFEF N#Cc1cnc(C#N)c(NCc2cccc(C(F)(F)F)c2)n1 95595972 GXQQNWCIRJEBIQ-UHFFFAOYSA-N 303.247 2.851 30 1 DFEF Cc1cccc(NC(=O)ONC(=N)c2ccc3nonc3c2)c1 653778447 LQMCDMDNFZFHEX-UHFFFAOYSA-N 311.301 2.610 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2nccc(=O)n2c1 587913228 ZPCGZWBMZQUDMW-UHFFFAOYSA-N 310.740 2.756 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(C)oc(N)c1C#N)O2 587392061 WEUBJUDHPQUYFR-QGZVFWFLSA-N 311.341 2.813 30 1 DFEF C=C[C@@H]1[C@]2(C)C=CC(=O)[C@@]1(C)[C@]1(C)O[C@@H]3/C(=C\C)C(=O)O[C@@H]3[C@H]21 169662115 GZIJJRCTNVDSSI-MZQSRYRPSA-N 314.381 2.599 30 1 DFEF CC(=O)O[C@H]1C(C)=CCC[C@@]23O[C@@H]2[C@@H](OC3=O)c2c(C)coc21 2356340822 YXNGCNVNGXWHLX-MKVSYHDVSA-N 318.325 2.668 30 1 DFEF C[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO 84617463 HKHLJBBDUOPRQN-UGSOOPFHSA-N 315.369 2.515 30 1 DFEF COc1ccc(/C(=N/C2CC2)c2ccc(=O)n(C3CC3)c2)c(O)c1 45253288 LHHDOWUOVHQGCF-FMQUCBEESA-N 324.380 2.897 30 1 DFEF COC(=O)c1cc(/C(C)=N/Nc2nc3ccccc3[nH]2)ccc1O 45202679 KMJWAUNAZVTXIP-KEBDBYFISA-N 324.340 2.891 30 1 DFEF N#Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)c2)c1 96175652 LILDOVBMXQSOBD-UHFFFAOYSA-N 317.308 2.788 30 1 DFEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](COC(C)=O)C(=C)[C@H]21 238747827 JQYRRZSCINAXBJ-XAJHFOFHSA-N 302.370 2.806 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(OCCO)nc1 587907580 BXNMCSBSECDZIK-UHFFFAOYSA-N 303.745 2.515 30 1 DFEF CCCCCC[C@H]1CN(O)[C@H]2C=C/C(=C\C=C\C(=O)O)[C@]23O[C@H]13 1857556689 HEOCGAUXAHXHLX-UXIJTIJKSA-N 319.401 2.921 30 1 DFEF COC(=O)/N=C1\N[C@@H](c2c(Cl)cccc2Cl)CN1C 27716287 JWYBDTBWNZCOCH-SECBINFHSA-N 302.161 2.692 30 1 DFEF C=C[C@H](O)c1nnc(Nc2cc(OC)c(OC)c(OC)c2)s1 82079125 XFYXEVBSEBTACS-VIFPVBQESA-N 323.374 2.527 30 1 DFEF CC1=C2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CCC1=O)[C@@](O)(CO)C4 95910672 CBPWJAQCXCEEKA-WHUJPVCOSA-N 304.430 2.996 30 1 DFEF biogenic,in-vitro C=CC[C@@]12CCN(CC3CCC3)[C@@H](Cc3ccc(O)cc31)[C@@H]2O 169347116 LUXSXXPOMFNKLP-SLFFLAALSA-N 313.441 2.998 30 1 DFEF C[C@@]12C[C@H]3C[C@](NCC(=O)N4CCC[C@H]4C#N)(C1)C[C@](C)(C3)C2 103271701 PTXDWDWARXVJKP-NXJYUQPGSA-N 315.461 2.840 30 1 DFEF COc1ccc(NC2=CC(=O)c3sc(CO)cc3C2=O)cc1 28521062 KNJLXCPCOOCTDY-UHFFFAOYSA-N 315.350 2.624 30 1 DFEF CCCCCCCN1CCC(=O)N([C@H](CO)CC(C)C)CC1 38146592 SOEFCTBDVHRGON-KRWDZBQOSA-N 312.498 2.898 30 3 DFEF COc1cccc(Sc2ccccc2/C=N/NC(=N)N)c1 40949981 MGOKVNSFTKWDAV-VCHYOVAHSA-N 300.387 2.663 30 1 DFEF C=CC[C@@]12CCN(CC3CC3)[C@@H](Cc3ccc(O)cc31)[C@]2(C)O 140888408 SFLZEFJIGARNRQ-SLFFLAALSA-N 313.441 2.998 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1C(N)=O 587915524 SYFPJIWGTGOUKC-UHFFFAOYSA-N 303.720 2.986 30 1 DFEF C=C[C@@H](CO)[C@H]1CCN2CCc3cc(OC)c(O)cc3[C@@H]2C1 34531379 RXHZLYKOFROSQK-XEZPLFJOSA-N 303.402 2.505 30 1 DFEF N#CCNc1nc(Nc2ccccc2)ncc1Br 95560928 PVGISXUMPLSTOM-UHFFFAOYSA-N 304.151 2.918 30 1 DFEF CCn1cc([C@@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)c(C)n1 587389067 DZYIRJGIZBQDOG-GOSISDBHSA-N 324.384 2.876 30 1 DFEF C=CCNC(=S)N1C[C@H](C)C(=O)Nc2cc(Cl)ccc21 5551559 QBFISCXHYGJJAE-VIFPVBQESA-N 309.822 2.795 30 1 DFEF O=C1Nc2ccccc2[C@@H]1/C=N/c1ccc(-n2cncn2)cc1 169726562 JMHGNBUYCFIALY-OMPOGXFXSA-N 303.325 2.706 30 1 DFEF COCc1ccc([C@H]2CCc3c(c(C)[nH]c(=O)c3C#N)C2)cc1 27107641 ISTQPDRDFWYFAK-HNNXBMFYSA-N 308.381 2.974 30 1 DFEF CC(C)C[C@@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O 26020442 ZMDNTXJUQVHZCU-NWANDNLSSA-N 323.458 2.952 30 1 DFEF O=C1CS/C(=N/N=C\c2cccnc2)N1Cc1ccccc1 299824439 VNQGXEWGXMZWNJ-OVNKMMOWSA-N 310.382 2.547 30 1 DFEF N#Cc1cccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c12 587118363 MBNGUGIRTTYXQX-UHFFFAOYSA-N 305.263 2.893 30 1 DFEF O=C(CS)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661661 QYZLYTDBHZIVQF-UHFFFAOYSA-N 314.341 2.773 30 1 DFEF CN1CCc2cn(C)nc2[C@]1(CC#N)c1cc2cccnc2s1 963953996 FPOVNWWMWIHRIN-KRWDZBQOSA-N 323.425 2.675 30 1 DFEF CC(C)C[C@@H](S)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 13861165 YBIZKEFULFLDEE-AEGPPILISA-N 323.458 2.779 30 1 DFEF CC1=C(O)/C(=C2/NNC=C2c2nc3ccccc3s2)C=CC1=O 100506882 RYLFNIORBAYOJQ-XNTDXEJSSA-N 323.377 2.970 30 3 DFEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1cc(O)nc2ccccc12 2356585781 BONBGPPUNLJZDO-RLHHIGHOSA-N 310.397 2.870 30 1 DFEF O=c1on(C[C@@H]2CO2)c(-c2ccncc2)c1-c1ccc(F)cc1 29052820 YQNLXUMXARNXAY-CQSZACIVSA-N 312.300 2.708 30 1 DFEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(F)cc1F 2356820554 FMJCWTMXZWLIEP-MBNYWOFBSA-N 320.339 2.857 30 1 DFEF O=C1Nc2ccc(Cl)cc2/C1=N/N=C/c1ccc(O)c(O)c1 45349315 DRHSVFXMBSQDIC-REZTVBANSA-N 315.716 2.527 30 1 DFEF CC(C)CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]12 82051233 YUFQSWDIQSOHMA-INRFCZIPSA-N 321.461 2.759 30 1 DFEF CC(C)Oc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1 653856825 JDZUEQCULNQRQU-UHFFFAOYSA-N 314.341 2.845 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(NN)c([N+](=O)[O-])c1 587902140 LRAXWJPQJUJIDB-UHFFFAOYSA-N 317.732 2.942 30 1 DFEF COc1ccc(C2[C@@H](C#N)C(=N)SC(=N)[C@@H]2C#N)cc1OC 169687866 GZLJBHISCACBER-NJEVMQCVSA-N 314.370 2.768 30 1 DFEF CC(=O)N(c1ccccc1)[C@@H](C)c1nc(C#N)c(C#N)nc1C 387540 YGUKSUHOJOATSX-LBPRGKRZSA-N 305.341 2.642 30 3 DFEF N#Cc1cccc(N2CCc3nc([C@H]4CCCCN4)oc3C2)c1 64540928 SUKPCTHSTSVNFD-MRXNPFEDSA-N 308.385 2.924 30 1 DFEF CC/C=C\C[C@H]1C(=O)C(Br)=C[C@H]1CC(=O)OC 40835773 AVQMWEPSSQERIV-YVDHIRPGSA-N 301.180 3.000 30 1 DFEF N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(Cl)cc1 621428641 ROXNAXXKZLXFJH-ZIAGYGMSSA-N 304.777 2.969 30 1 DFEF N#Cc1cc(O)cc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1 587191938 URKDURLFSONUEB-UHFFFAOYSA-N 304.309 2.692 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(N)cc1O 587900971 TVNGUNDWLIOCDU-UHFFFAOYSA-N 318.716 2.944 30 1 DFEF O=C(CCCCCCNc1ncnc2cc(F)ccc12)NO 1772652393 NDFDVXNAAWJUBY-UHFFFAOYSA-N 306.341 2.637 30 1 DFEF C=C1CCC=C(C(=O)O)C[C@H](OC(C)=O)CC(C)(C)C[C@@H]1O 2356391351 VIGQBUBQFBUMBF-GJZGRUSLSA-N 310.390 2.837 30 1 DFEF 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DFEF O=C1NC(=O)[C@@](CCCCC[C@H]2CO2)(c2cccc(Cl)c2)N1 84712234 WICDVCORIJIMGN-XJKSGUPXSA-N 322.792 2.724 30 1 DFEF COC1=C(O)C(=O)c2cc3c(c(O)c2C1=O)[C@@H](C)OC(C)=C3 85980318 SYHCDXCWIIZIQC-SSDOTTSWSA-N 302.282 2.639 30 1 DFEF C=C[C@]1(CO)C=C2C(=O)C[C@H]3C(=C)C[C@H](O)C[C@]3(C)[C@H]2CC1 238754279 NTLSGHPTRCGGDD-MUMMTRGTSA-N 302.414 2.794 30 1 DFEF Cc1cc([N+](=O)[O-])nn1CC(=O)c1coc2cc(C#N)ccc12 587278399 GMDNWEHVICVAQS-UHFFFAOYSA-N 310.269 2.601 30 1 DFEF COC(=O)c1cccc2[nH]c(C=NOCc3ccccc3)nc12 587190238 LIBLVJONTJPVDL-UHFFFAOYSA-N 309.325 2.900 30 1 DFEF C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)CC[C@H](O)[C@]3(O)[C@@H]2CC1 2356334285 CTJHIWATLDAYJJ-JXIYXGQPSA-N 302.414 2.936 30 1 DFEF O=C1/C(=C/N2CCN(Cc3ccccc3)CC2)Oc2ccccc21 101099087 NUOMOLZMHGLPHX-CYVLTUHYSA-N 320.392 2.921 30 1 DFEF COc1cccc(C#C/C(C)=C/CO/N=C2/CN3CC[C@H]2C3)c1 27710876 RQLWUVFUIBMGAI-KNFORXDISA-N 310.397 2.701 30 1 DFEF CCC[C@H](O)C#CCS(=O)(=O)c1ccc2ccccc2c1 26669761 IDZDAMVTSBHNMS-INIZCTEOSA-N 302.395 2.778 30 1 DFEF 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GCYDBNBVYPDRRC-SQFISAMPSA-N 300.745 2.712 30 3 DFEF FCCOCCO/N=C1/C=C(C#Cc2ccccn2)CCC1 49071580 IKBQPNVYXHKVJS-LVZFUZTISA-N 302.349 2.902 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cncn2)c(N)c1 587902166 MOMXAMNIRMQGEU-UHFFFAOYSA-N 324.771 2.911 30 1 DFEF CCOc1ccc(NC2=C(Cl)C(=O)c3[nH]ncc3C2=O)cc1 28604220 OXWUJMVMAWSPIX-UHFFFAOYSA-N 317.732 2.750 30 1 DFEF COC1=CC(=O)/C(=C2/NC=NC=C2c2ccc(OC)cc2)C=C1 103658370 RXEOGXAYYDWJTM-OBGWFSINSA-N 308.337 2.591 30 3 DFEF C#CCN(C(=O)OC1=CCN(C)CC1)[C@H](C)Cc1ccccc1 27548292 ZMFSNVTVGWCNRL-MRXNPFEDSA-N 312.413 2.909 30 1 DFEF CO[C@@H]1CC2=C(C(=O)C[C@@H](c3ccccc3)O2)[C@H](CC(=O)O)C1 2356527161 XRCZQBCGHHTFEK-YDHLFZDLSA-N 316.353 2.871 30 1 DFEF Nc1ccc(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)cc1 2356734450 PMOOCOIEMZMFMA-UHFFFAOYSA-N 310.353 2.643 30 1 DFEF COC[C@@H](C)N/C(=N\O)c1ccnc(Oc2cccc(F)c2)c1 72184358 FFTBQWNOUPVDGC-LLVKDONJSA-N 319.336 2.773 30 1 DFEF COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3)cc1 72175650 GTQAMSGDXJLAGF-UHFFFAOYSA-N 316.696 2.864 30 1 DFEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cncnc2)c1 14972339 MADQTLUXXWHNRP-QGZVFWFLSA-N 308.385 2.913 30 1 DFEF N#Cc1ccc([C@@H]2SCC(=O)N2c2ccc(C#N)cn2)cc1 169351017 FSCNWMNLUVMCCS-INIZCTEOSA-N 306.350 2.604 30 1 DFEF COC1=C(OC)C(=O)C(CC=C(C)CCCC(C)=O)=CC1=O 2356462638 ZEHKJBVBJSUVCL-UHFFFAOYSA-N 306.358 2.665 30 1 DFEF O=C(Cc1cccc2ccccc12)Nc1ccc(C(=O)NO)nc1 1857581529 JLCBQKQIFFSMTN-UHFFFAOYSA-N 321.336 2.535 30 1 DFEF N[C@@H](CS)CNc1ccc(Oc2cccc(CO)c2)cc1 21610 JLEHTMFTKRDAEM-CYBMUJFWSA-N 304.415 2.640 30 1 DFEF N#Cc1cc(C#N)c(N2CCC(Cc3ccccc3)CC2)nc1N 58575826 JBPGOHXUAGSICA-UHFFFAOYSA-N 317.396 2.866 30 1 DFEF COc1ccc(C#C/C(C)=C\CO/N=C2/CN3CC[C@H]2C3)cc1 27712458 GZKRTTMTYORGJF-VKSHGAOLSA-N 310.397 2.701 30 1 DFEF CCOC(=O)c1csc(/N=C(\O)[C@@H](C)N2CCCCC2)n1 31901485 VSOHQRISZVIYHY-SNVBAGLBSA-N 311.407 2.782 30 1 DFEF Cc1cccc2cc(C(=O)C3C(=O)CC(C)CC3=O)c(C#N)nc12 1772616877 NUFMFXZEOVVTOR-UHFFFAOYSA-N 320.348 2.782 30 1 DFEF CC(=O)C=CC=C(C)C(=O)C[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C 2356313152 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324.388 2.537 30 1 DFEF Cc1cc(COc2cc(F)cc(C#N)c2)c2c(N)nc(N)nc2c1 1772630348 TVWXRWYOJQHCMS-UHFFFAOYSA-N 323.331 2.692 30 1 DFEF COC(=O)CN1[C@@]2(C#N)CCCC[C@H]2C[C@@H]2CCCC[C@]21C#N 13116314 DLDKEYYKRGCFRJ-UOVPBQLFSA-N 315.417 2.770 30 1 DFEF C=CCOC(=O)c1c(C)nc2c(cnn2CCC(C)C)c1N 26573873 ZDXWSUHHUCLFGQ-UHFFFAOYSA-N 302.378 2.711 30 1 DFEF COC(=O)[C@H](CC(C)C)/N=C1\C=C(O)c2ccccc2C1=O 28529645 ISQYIDREBRAVJM-RAOBZKRQSA-N 301.342 2.811 30 1 DFEF CN(C)/C(=N\C#N)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21 84422470 GCEOZHFFNHJZTB-VKAVYKQESA-N 300.318 2.590 30 1 DFEF N#CC12c3ccccc3C(c3ccccc31)[C@@H]1C(O)=NC(=O)[C@@H]12 40380180 YRRCMEODHNPXDE-YJTLQXIOSA-N 300.317 2.684 30 1 DFEF N#Cc1ccc2nc(-c3cccc(-c4cnc(N)nc4)c3)[nH]c2c1 587254138 GYATUBFDBLEIHZ-UHFFFAOYSA-N 312.336 3.141 30 1 DFEF O=S1(=O)Nc2ccc(Cl)cc2[C@](C#CC2CC2)(C2CC2)N1 6567432 HPHZZAFKMHGJKQ-HNNXBMFYSA-N 322.817 2.619 30 1 DFEF CCOc1ccc(/C(O)=C2\C(=O)CN([C@@H](C)CC)C2=O)cc1 103296139 OSQAARIXVQMJTK-YOJQOHNYSA-N 303.358 2.564 30 1 DFEF 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CQODAKLDSNLCCI-FOCLMDBBSA-N 321.380 2.655 30 3 DFEF CO/N=C/c1c(N)ncnc1Nc1cccc(Br)c1 29044937 OCXORRCMDXTOHV-UBKPWBPPSA-N 322.166 2.545 30 1 DFEF O=C(NO)c1cnc(NC2(c3ccccc3)CCCCC2)nc1 166637951 BINUZUQTMXFWNB-UHFFFAOYSA-N 312.373 2.867 30 1 DFEF O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccccc1Cl 1647724 IEILFYPIEAQFDQ-WOJGMQOQSA-N 312.760 2.698 30 1 DFEF N[C@@H](CS)CNc1ccc(-c2ccccc2C(=O)O)cc1 13745435 ANFHRZXFCBPQMA-GFCCVEGCSA-N 302.399 2.721 30 1 DFEF COC1=CC(=O)/C(=C2\NNC=C2c2ccc(Cl)cc2)C=C1 104028653 WGYQRGFFXFAKOR-SSZFMOIBSA-N 300.745 2.712 30 3 DFEF O=C1C=CC=C/C1=C1\NN=C(c2ccc(C(F)(F)F)cc2)O1 100517071 NZXHCNDNMRFYJG-KAMYIIQDSA-N 306.243 2.894 30 1 DFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1 113235294 KELHUPHLJQBHDP-AWEZNQCLSA-N 321.376 2.852 30 1 DFEF C#Cc1csc2c(N[C@@H]3CCNC3)nc(-c3ccncc3)nc12 148984260 LQRXXFOPTVZPBM-CYBMUJFWSA-N 321.409 2.508 30 1 DFEF COC(=O)c1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1 587191249 RSSLPPJILHZXKZ-UHFFFAOYSA-N 307.309 2.800 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(O)c([N+](=O)[O-])n1 587910533 GRBPWRNNIZLSQZ-UHFFFAOYSA-N 304.689 2.757 30 1 DFEF CC(C)(C)NC(=O)CS/C(=N/c1ccccc1F)NC#N 2119271 VFFBPTSOJOREGU-UHFFFAOYSA-N 308.382 2.532 30 3 DFEF CC(=CC=C[C@H](C)O)C(=O)C[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 2356754277 RNQRMJVOBFMAQT-DFEHZGFQSA-N 308.418 2.538 30 1 DFEF NC(N)=NC(=O)c1ccc2c(c1)C1(CCCC1)c1ccccc1-2 299831705 FJVUGBQAUZYVAI-UHFFFAOYSA-N 305.381 2.941 30 1 DFEF C#CCOC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587804422 ZKZBLXNFHCYBHF-JOYOIKCWSA-N 312.182 2.813 30 1 DFEF N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc2c(c1)OCO2 29063655 GBQXIYDOPGLBKE-UHFFFAOYSA-N 316.320 2.993 30 1 DFEF C=C1[C@H](O)[C@@]23CC[C@@H]4[C@@](C)(CO)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 29042269 SLPJNFMUVKAIQK-QZUIZHQGSA-N 320.473 2.889 30 1 DFEF CC(NC(=O)c1c(C)cc(=O)oc1C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356667432 MDGQZQOQALZQLQ-BZNIZROVSA-N 315.369 2.505 30 1 DFEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@@H]2O 255284732 YMCWOAZGWMZGQT-DLEIETQISA-N 304.430 2.850 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2nc(NN)[nH]c2c1 587907222 HBSWWCFAXKHZQU-UHFFFAOYSA-N 312.760 2.910 30 1 DFEF C[C@H](C(=O)N(C)O)c1ccc2c(c1)C(=O)c1ccccc1CO2 13745512 GXPVTRYNVKFRPA-NSHDSACASA-N 311.337 2.761 30 1 DFEF COc1cc(/C=C/C(=O)c2ccc(O)c(OC)c2O)ccc1O 14640314 ZAVWFOFRECTXEE-ZZXKWVIFSA-N 316.309 2.717 30 1 DFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1 113235295 KELHUPHLJQBHDP-CQSZACIVSA-N 321.376 2.852 30 1 DFEF CCCc1c(O)ccc2c1O[C@@]1(CSC[C@@H]1C#N)CC2=O 587494905 MJSDHPWIXPAFOB-MGPLVRAMSA-N 303.383 2.935 30 1 DFEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n[nH]1 587890778 VCBHZVZDWKZOBV-UHFFFAOYSA-N 322.195 2.735 30 1 DFEF COc1nccc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c12 587261630 DTNAOMAOBCVVQZ-UHFFFAOYSA-N 308.297 2.583 30 1 DFEF O=C1C=CN(CCc2ccccn2)C(=O)[C@@H]1Cc1ccc(F)cc1 957654761 KFCXWKMCHQCWFQ-QGZVFWFLSA-N 324.355 2.547 30 1 DFEF C#Cc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1 225924980 JHTVAONQTGIKOP-UHFFFAOYSA-N 303.321 2.829 30 1 DFEF CC(C)[C@H](NC(=O)[C@H](CS)[C@H](C)c1ccccc1)C(=O)O 13735623 JAAZJNRRIZXSHL-BNOWGMLFSA-N 309.431 2.562 30 1 DFEF Cn1c([C@H](C#N)C(=S)NC2CCCCC2)nc2cccnc21 26617 RDAQPCCRXBDIHJ-LBPRGKRZSA-N 313.430 2.825 30 1 DFEF O=C1C=CC(Br)=C/C1=C1\C=C(c2ccccc2)NN1 104026322 YULUPOLVEDIMPK-OWBHPGMISA-N 315.170 2.807 30 3 DFEF C[C@H](NC1=CC2=NCCc3cn(C)c(c32)C1=O)c1ccccc1 29131715 XQNVJUGRNCKWCE-LBPRGKRZSA-N 305.381 2.801 30 1 DFEF C=C[C@]1(C)C[C@@]2(OC)OC(=O)C(C)=C2C[C@@H]1C(=C)C(=O)OC 238751539 DZHOALNFRCVIHK-CSMYWGQOSA-N 306.358 2.534 30 1 DFEF C=CCOc1ccccc1/C(C)=N/OC[C@@H](O)CNC(C)(C)C 169330709 BIKWGJDFJITTTP-AUQXIXNCSA-N 320.433 2.741 30 1 DFEF COCCN/C(=N\O)c1cccnc1Oc1cccc(C)c1C 72184487 HPBWZMKTLMJRJF-UHFFFAOYSA-N 315.373 2.863 30 1 DFEF N#CC12c3ccccc3C(c3ccccc31)[C@H]1C(O)=NC(=O)[C@H]12 40380179 YRRCMEODHNPXDE-BHEGOAEISA-N 300.317 2.684 30 1 DFEF O=C1C=C2C(C#Cc3ccccc3)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31 653862926 VOFLNERXCINRAK-QFUCXCTJSA-N 317.388 2.827 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(=O)n(C)c2c1 587909315 SJELZDBAQFDAGR-UHFFFAOYSA-N 324.767 2.995 30 1 DFEF O=CCc1c(C(=O)O)nc2cccc3c2c1-c1ccccc1C3=O 587207077 HSCUZUPEDWHMFL-UHFFFAOYSA-N 317.300 2.886 30 1 DFEF COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@]21N=C(C)C(N)=N1 169708733 IBJMVRAGTMDAFC-XUJQIHCRSA-N 322.412 2.674 30 1 DFEF C=C1C(=O)[C@@]23CC[C@H]4[C@@]5(C)CCC[C@@]4(OC5=O)[C@@H]2CC[C@@]1(O)C3 2356706238 YPMWOUGODTXJSE-SKHXCNFNSA-N 316.397 2.539 30 1 DFEF C=C1CC[C@@H]2CC[C@H](O)[C@@](O)(C(=O)CC(C)=C[C@@H](O)C1)C2(C)C 299807363 AEJPZVZJLAWSDL-PASDCYSWSA-N 322.445 2.521 30 1 DFEF CC(=O)Nc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1 473108577 NSMPUJNEOWYDMU-UHFFFAOYSA-N 307.305 2.987 30 1 DFEF N#Cc1ccccc1SCc1nc2c(O)nc(S)nc2[nH]1 586964555 GXGYKJCLTLUPGV-UHFFFAOYSA-N 315.383 2.511 30 1 DFEF C=CCN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 13766168 ZVRFQRVEMXRLCW-UHFFFAOYSA-N 310.376 2.935 30 1 DFEF O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1c[nH]c2ccccc12 1654986 VKIIMRXVIGUGJA-UDWIEESQSA-N 317.352 2.526 30 1 DFEF O=C1C(Nc2ccccc2)=CC(=O)c2c1cnc1c2C(=O)CCC1 101908146 QBBNWQBGFMTSKR-UHFFFAOYSA-N 318.332 2.976 30 1 DFEF COC[C@H](C)N/C(=N\O)c1cccnc1Oc1ccc(F)cc1 72185285 VAUPBANSVYWOGQ-NSHDSACASA-N 319.336 2.773 30 1 DFEF CC1(C)CC[C@]2(NCCc3c(C(=O)O)cccc32)[C@@H](C=O)C1 963132475 QKWAJTKLRZBRAN-XIKOKIGWSA-N 301.386 2.751 30 1 DFEF CCc1nn(CCO)c(CC)c1Oc1ccc(F)c(C#N)c1 34040948 HEVTXORVIXARER-UHFFFAOYSA-N 303.337 2.803 30 1 DFEF C[C@@H](C#Cc1ccc(Oc2ccc(F)cc2)o1)CN(O)C(N)=O 29567718 DLTQPPWEZZJXHC-NSHDSACASA-N 318.304 2.969 30 1 DFEF COc1cc(Cl)ccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O 72175381 SUFZSMMSKJLENN-HWKANZROSA-N 320.732 2.826 30 1 DFEF Cc1cc(C)c2c(c1Br)CC/C2=N\NC(N)=S 40847239 BQDISWOZJASINK-OQLLNIDSSA-N 312.236 2.549 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c[n+]([O-])c(C)cc1[N+](=O)[O-] 587910270 SLZZCPACROSSBA-UHFFFAOYSA-N 318.716 2.598 30 1 DFEF CC1=C2C[C@H]([C@]3(C)COC(C)(C)O3)CC[C@]2(C)[C@H](O)CC1=O 2356402883 UDVZEUVTUNRMGI-ZYUBPSHWSA-N 308.418 2.985 30 1 DFEF COc1ccc(Cl)cc1C#Cc1nccc(N)c1[N+](=O)[O-] 587913619 ZBFAZPHATPTZIT-UHFFFAOYSA-N 303.705 2.634 30 1 DFEF CNc1nc(Cl)ncc1C#Cc1cc(Cl)ccc1OC 587903332 ODIWXRQHJMILHL-UHFFFAOYSA-N 308.168 3.234 30 1 DFEF COc1ccc2c(c1)oc(=O)c1c3c(ccc12)C(=O)C=CC3=O 1772638315 JODOIXOYNDWRKU-UHFFFAOYSA-N 306.273 2.890 30 1 DFEF COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1ccsc1 101028205 YYARMPHGHWVBMX-PTVHAOQJSA-N 313.422 2.682 30 1 DFEF COc1cccc([C@@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1 101466629 DRBIJLJBIZNBSI-HNNXBMFYSA-N 322.389 2.822 30 1 DFEF CC(=O)O[C@H]1C[C@@H]2CC(C)=CC(=O)[C@@]23CCCN(C)CC/C=C/13 238768616 LNHSQQAPPKUUCZ-IBCZEEAWSA-N 317.429 2.886 30 1 DFEF C#CCOc1ccc(-c2nc3cc([C@H](N)N=O)ccc3[nH]2)cc1 587563013 BCTDRKSYMUKCHD-MRXNPFEDSA-N 306.325 2.966 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(O)nc1C 587903343 OPOXUQAHSUDYGZ-UHFFFAOYSA-N 317.728 2.856 30 1 DFEF O=C(NO)c1ccc(C(=O)Nc2cccc3ncccc23)cc1 1772616958 QJVVGGNMEWIDAP-UHFFFAOYSA-N 307.309 2.606 30 1 DFEF CCCCCCCCc1ccc(CNC(=O)[C@@H](N)CCO)cc1 49744837 JPAAPSOIRSHBDT-SFHVURJKSA-N 320.477 2.916 30 1 DFEF C=C(C)[C@@H]1Cc2c(cc(O)c3c(=O)c4cccc(O)c4[nH]c23)O1 14689104 YCCBQDLGMCWIQU-ZDUSSCGKSA-N 309.321 2.972 30 1 DFEF biogenic COc1cc(C#N)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 89465232 FXNBCHXTTZIOEI-RTBURBONSA-N 324.380 2.675 30 1 DFEF in-vitro C=CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1C2=O 299829361 MEHWQZBPIJAPQV-UHFFFAOYSA-N 315.328 2.963 30 1 DFEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(C)c(F)cc3[nH]2)C1=O 587039118 PVGSWKLKVIUNKX-LBPRGKRZSA-N 319.361 2.803 30 1 DFEF CC[C@@H]1[C@@H]2[C@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C 14967244 GHMFVPOVQMEIHB-UXIGCNINSA-N 319.792 2.674 30 1 DFEF NC(=S)N/N=C(/COc1ccccc1)c1ccc(Cl)cc1 1857572509 RFURXVJAYZXSEX-JXAWBTAJSA-N 319.817 2.956 30 1 DFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@@]1(C)[C@@H]2C(=C)C=C[C@H]1O 2356376663 XSAKEXZLCIMBAO-JCIRTYSKSA-N 318.413 2.639 30 1 DFEF O=C1C=C(Cc2ccc3cc(C(=O)O)ccc3c2)C(=O)C=C1O 103246367 VUGZMRFCEKKFGV-UHFFFAOYSA-N 308.289 2.601 30 1 DFEF COc1cccc(C#C/C(C)=C\CO/N=C2\CN3CC[C@H]2C3)c1 27716697 RQLWUVFUIBMGAI-VAWZSIIWSA-N 310.397 2.701 30 1 DFEF O=C1C=CC2(C=C1)OC[C@@H](c1ccc(-c3cncnc3)cc1)O2 96916739 QBAOEKGCOIXDCU-KRWDZBQOSA-N 306.321 2.623 30 1 DFEF C=C1C[C@@]23CC[C@@H]4[C@](O)(CO)C[C@@H](O)C[C@]4(C)[C@@H]2CC[C@H]1C3 299848555 LKOWFJUNMDOBFF-HZOYKTJASA-N 306.446 2.643 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c(O)ccc(O)c1C=O 587899470 BFLPSEDQXUDLEF-UHFFFAOYSA-N 302.713 2.972 30 1 DFEF CC(C)C[C@@H](S)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O 13861175 RIDPKPDSZKQZEK-KGLIPLIRSA-N 309.431 2.533 30 1 DFEF CC(C)[C@H](CO)NCc1nc(C#Cc2ccccc2)ccc1F 204419612 DAUREFZGELMWLN-IBGZPJMESA-N 312.388 2.727 30 1 DFEF CC=C[C@@H]1c2c(C)c(O)c(C)c(O)c2C(=O)C[C@]12OC=CC2=O 2356348960 NLJDNGQKENUVRE-ZMZPIMSZSA-N 314.337 2.813 30 1 DFEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1C[C@H](COC(C)=O)C(=C)[C@@H]12 2356509265 JQYRRZSCINAXBJ-UHDSXZAQSA-N 302.370 2.806 30 1 DFEF C=C(CO)[C@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(=O)C(C)=CC 2356621274 UPSRXWDWIBMDPV-IAGOWNOFSA-N 316.353 2.749 30 1 DFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@@]1(C)[C@@H]2C(=C)CC[C@H]1O 2356646702 MQEXBVKZRWLXHA-JCIRTYSKSA-N 320.429 2.863 30 1 DFEF C=C1[C@H](O)[C@@]23C[C@@H]1C[C@@H](O)[C@@H]2[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)C3 85988794 OAZJGXYQZDNBCP-KILMGPMYSA-N 320.473 2.888 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(O)c(N)c([N+](=O)[O-])c1 587903519 IDKLAGLBJWVVMX-UHFFFAOYSA-N 318.716 2.944 30 1 DFEF CC(C)=CC(=O)c1ccc2[nH]cc(C[C@@H](O)C(C)(C)O)c2c1 13378281 DJXMVWXPGNIAEZ-QGZVFWFLSA-N 301.386 2.991 30 1 DFEF biogenic O=C1Nc2ccc(Cl)cc2[C@](C#Cc2ncccn2)(C2CC2)N1 6584920 QRWQZWCAXMZOPV-KRWDZBQOSA-N 324.771 2.922 30 1 DFEF COc1ccn(C2=CC(C)(C)Oc3ccc(C#N)cc32)c(=O)c1 27558819 QFPHJANXMIYXPY-UHFFFAOYSA-N 308.337 2.789 30 1 DFEF C[C@@H](NC(=O)Nc1cc2n[nH]c(CC#N)c2cn1)c1ccccc1 218534984 OPZHXQHXXHVSJO-LLVKDONJSA-N 320.356 2.907 30 1 DFEF C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNC3CC3)[C@@H]2CC1 43018166 RWKOEMQLQXBJAV-NENSWBDFSA-N 305.418 2.574 30 1 DFEF [N-]=[N+]=Nc1cc(Cn2ccs/c2=N\[N+](=O)[O-])cnc1Cl 13474385 HXCADBXNZQXTCG-ZROIWOOFSA-N 311.714 2.681 30 1 DFEF COc1ccccc1CNCc1ccc(/C=C/C(=O)NO)cc1 1857554911 SCHKQNOMUHQIJH-ZHACJKMWSA-N 312.369 2.504 30 1 DFEF COc1cccc(C#C/C(C)=C/CO/N=C2\CN3CC[C@H]2C3)c1 27715885 RQLWUVFUIBMGAI-HRUDEYKKSA-N 310.397 2.701 30 1 DFEF CCNc1nc2cc(Cl)c(C#C[C@@H](C)O)cc2nc1NCC 115764904 YYEDANHRJFBDAV-SNVBAGLBSA-N 318.808 2.879 30 1 DFEF COc1cc2c3c(c1)O[C@@](c1cccnc1)([C@@H](C)C#N)[C@@H](C2)C3=O 587435080 BJRUJAXZUGCZQC-SGJUXQJHSA-N 320.348 2.893 30 1 DFEF NC(=S)N/N=C(/C=C/c1ccccc1)c1nc2ccccc2[nH]1 1857601672 CXUFDSBOBJPWAJ-NGJPEMBYSA-N 321.409 2.814 30 1 DFEF COc1ccc(/N=C2\NC(=O)/C(=C/c3ccccn3)S2)cc1 103199015 WVZDHFRUUSGKQS-UVTDQMKNSA-N 311.366 2.982 30 1 DFEF Brc1cccc(/C=N/O[C@@H]2CN3CCC2CC3)c1 95588635 MLMSZKRUVUESJE-BRYYZUPOSA-N 309.207 2.894 30 1 DFEF C/N=C(\S)[C@]1(c2ccc(Cl)nc2)CCCC[S@@]1=O 13650966 FMZYRFFBXLSNGI-KZULUSFZSA-N 302.852 2.821 30 1 DFEF C#C[C@]1(O)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@@]4(O)C#C)[C@H]2C1 169312486 BSPAFVDFUSGBNP-BNGGPYSISA-N 312.453 2.978 30 1 DFEF C[C@@H]1CC/C(=N/N=C2/SCC(=O)N2C(=O)c2ccccc2)C1 1857645140 AWOCSEBVKPPCQD-GPSJKEMFSA-N 315.398 2.934 30 1 DFEF CCCC/N=C(N)\C(C(=O)c1ccc(OC)cc1)=C(\O)OCC 102653613 PXZQJTBYYDZJDU-VKAVYKQESA-N 320.389 2.841 30 1 DFEF COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@H](C)C1 15150293 ZFNNECVFPZCUIB-BDAKNGLRSA-N 302.326 2.577 30 1 DFEF biogenic C=C1[C@@H]2CC[C@@H]3[C@](CC[C@@H]4C(C)(C)C[C@@H](O)C[C@@]34C)([C@H]1O)[C@@H]2O 238784471 ZAKITPKIZFTDJV-MJWYYFFNSA-N 320.473 2.888 30 1 DFEF CCOc1ccc(/C=N\NC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)cc1 100492980 ZSJAPTMTLGZVLC-VLONTDKTSA-N 315.442 2.848 30 1 DFEF Cn1c(O)c(C(=O)C=Cc2ccccn2)c(=O)c2ccccc21 2356864800 VZPWYWOLHOPHPW-UHFFFAOYSA-N 306.321 2.535 30 1 DFEF C=C(C(=O)OC)[C@H]1CC[C@H](C)C(CCC(C)=O)=C[C@H]1OC(C)=O 33830273 LGQRRFSLSUNMQX-YMRXKLBXSA-N 322.401 2.989 30 1 DFEF N#Cc1c[nH]c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12 231375140 FTYQKBVNGALNLT-UHFFFAOYSA-N 306.325 2.729 30 1 DFEF in-vitro N#Cc1cc(F)ccc1-c1nc2c(S)nc(S)nc2[nH]1 587158991 UPIUDZIJARGITJ-UHFFFAOYSA-N 303.347 2.608 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1CO)OCO2 587908328 ZGTXHMVOVLKKCE-UHFFFAOYSA-N 316.740 2.969 30 1 DFEF CO/C(O)=N/C1=NC[C@@H](c2c(Cl)cccc2Cl)CN1 27747290 YRKRZFGLYKOPBK-UHFFFAOYSA-N 302.161 2.597 30 1 DFEF COC1=CC(=O)C2=C(CC[C@H]3C(C)(C)CC(=O)C[C@]23C)C1=O 85911136 PWASEQVEASRCKJ-KSSFIOAISA-N 302.370 2.771 30 1 DFEF biogenic,in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@@](C=O)(c1cc(F)ccc1F)O2 587381544 ISRVAVLMFQDEHJ-QGZVFWFLSA-N 317.291 2.915 30 1 DFEF CN(C)CC#C[C@H](CO)[C@](O)(c1ccccc1)C1CCCCC1 13825211 JYAAXKZKEVIAIV-UXHICEINSA-N 315.457 2.628 30 1 DFEF CC[C@@]12CCC(=O)C(C(=O)OC)=C1c1ccc3[nH]ncc3c1C2 34799661 MEWRVCQMJAABQU-SFHVURJKSA-N 310.353 2.805 30 1 DFEF O=C1CCc2ccc(O)c(c2)-c2cc(ccc2O)CC[C@H]2O[C@H]12 95909419 GETDCXFOMCXXNN-RTBURBONSA-N 310.349 2.980 30 1 DFEF biogenic,in-vitro CC(C)n1nc(/C=N/OCc2ccccc2)c2c(N)ncnc21 653766329 NLQTYHUXTGSFJJ-DNTJNYDQSA-N 310.361 2.540 30 1 DFEF C=CCN1C(=O)S[C@H](Cc2nc3cccc(C)c3[nH]2)C1=O 587040111 ZXXWGQRSODQVHX-LLVKDONJSA-N 301.371 2.664 30 1 DFEF C#CC#CC=C1C=C[C@@]2(CC[C@H](OC(=O)CC(C)C)CO2)O1 2356765756 MOWZFHQUHAVMGW-WMZOPIPTSA-N 300.354 2.558 30 1 DFEF Cc1c(O)c(C=O)c(O)c(C(=O)C=C(O)c2ccccc2)c1O 2356836258 KYSXBHLZISVBJR-UHFFFAOYSA-N 314.293 2.706 30 1 DFEF O=C(CS)Nc1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1 40976941 IGUGCSGKQNBGEF-UHFFFAOYSA-N 301.293 2.964 30 1 DFEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2C1 238740796 POZYOVPQCDLBIQ-VJDWVQAOSA-N 310.390 2.526 30 1 DFEF COC1=CC(=O)C2=C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)CO)C1=O 95912154 ZVIWXDGRSHCDFK-WBAXXEDZSA-N 304.386 2.564 30 1 DFEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NO)c(O)c1 587903381 DNSKISOWSUVXMZ-UHFFFAOYSA-N 317.728 2.573 30 1 DFEF CCCCCCCC(=O)NCCCc1nc2cncnc2[nH]1 587228687 WMOQLEWCVFUREO-UHFFFAOYSA-N 303.410 2.762 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C(Cl)=C1OC(C)C 587381469 JJAONEJAKNFPCF-MRXNPFEDSA-N 321.760 2.739 30 1 DFEF N#Cc1nc2nc(-c3csc4ccc(O)cc34)[nH]c2nc1C#N 587031476 HPBAEZPXGIJVDN-UHFFFAOYSA-N 318.321 2.684 30 1 DFEF O=C(NO)[C@@H](c1ccc(-c2ccncn2)cc1)c1ccccc1F 1857557235 ADGLKPIWGPUPAW-KRWDZBQOSA-N 323.327 2.920 30 1 DFEF CC1=CC(N(C)/N=C/c2ccccc2)=N/C(=C2\C=CC=CC2=O)N1 103797081 NXKRDRYASMGETO-SQWGNMLZSA-N 318.380 2.765 30 3 DFEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@H](OC(C)=O)[C@@](C)(O)[C@H]2C1 2356630752 CHDDYPARQRCBSM-WBOSRHFRSA-N 324.417 2.615 30 1 DFEF C#CC#CC=C1C=C[C@@]2(CC[C@@H](OC(=O)CC(C)C)CO2)O1 2356765753 MOWZFHQUHAVMGW-AEFFLSMTSA-N 300.354 2.558 30 1 DFEF COc1ccccc1/C=C1\CC[C@@H](CCN2CCOCC2)C1=O 31840397 FEJNUNADDFBMNT-JEFCNZTNSA-N 315.413 2.780 30 1 DFEF Cc1ccccc1C#C[C@@H]1C[C@@H](CN2CCCCC2)C(=O)N1C 38248026 DREIFUDPVGZIMM-RBUKOAKNSA-N 310.441 2.679 30 1 DFEF CCN(CC)C1=CC(=O)[C@@H](C(=O)OC)[C@H](c2ccccc2)C1 40937193 PVIWXJSWEVZCOB-RDJZCZTQSA-N 301.386 2.758 30 1 DFEF N#Cc1cccc(CNc2ncccc2-c2ncccn2)c1O 621430825 TVZXVBXSXQDOEJ-UHFFFAOYSA-N 303.325 2.728 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C(OC(C)C)=C1Cl 587381986 LXOZEONVDXNGRT-INIZCTEOSA-N 321.760 2.739 30 1 DFEF COc1ccc(C=O)cc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587786419 GUBQQMJTYZUNRC-UHFFFAOYSA-N 302.293 2.794 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(OC)c(OC)nc1N 587903273 NPWVUQYUSHTXPG-UHFFFAOYSA-N 318.760 2.743 30 1 DFEF CC(C)[C@@]1(C#CC2CC2)NS(=O)(=O)Nc2ccc(Cl)cc21 5963223 DDCKTEMAWSITIN-OAHLLOKOSA-N 324.833 2.865 30 1 DFEF COc1cc(O)c(C(=O)C=C(O)c2ccc(O)cc2)c(OC)c1 2356605466 HPTNQLQLMUERRK-UHFFFAOYSA-N 316.309 2.897 30 1 DFEF C=CCNC(=O)/C(C)=C(\C)c1cc(OC)c(OC)c(OC)c1 33649663 QOJAMCWOAVUSOF-VAWYXSNFSA-N 305.374 2.808 30 1 DFEF COc1ccccc1/C=C/C(=N/NC(N)=S)c1ccccc1 72120068 ZYDDEOOLLYRAPA-NMYIEGGISA-N 311.410 2.946 30 1 DFEF COc1ccc(C2=C(NC(C)=O)C(=O)c3ccccc3C2=O)cc1 40407023 RZKYGKKKOBLKNQ-UHFFFAOYSA-N 321.332 2.622 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccco1)([C@H](F)C#N)O2 587382319 LPEWTRSEOFRJHK-CJNGLKHVSA-N 300.289 2.893 30 1 DFEF C=CCn1c(=O)c(C(=O)OCC)c(Cl)c2ccc(C)nc21 26390746 NCFHNKZEKIFOSE-UHFFFAOYSA-N 306.749 2.721 30 1 DFEF C=C1C(=O)O[C@@H]2C[C@H](C)C(C(O)=C[C@H](C)OC(C)=O)=CC[C@@H]12 2356594926 MJFUAIDWAAKJCE-JUNUGWRBSA-N 306.358 2.834 30 1 DFEF C=C1CC=C[C@@]2(C)CC3=C(C[C@H]12)C(=O)C(OC)=C(OC)C3=O 2356780743 GFWSTYAKNHELSQ-ACJLOTCBSA-N 300.354 2.872 30 1 DFEF O=C(/C=C(\O)C(=O)O)/C=C/c1ccn(Cc2ccc(F)cc2)c1 299862533 NHXDRXCFWQTROP-PGODXZJGSA-N 315.300 2.784 30 1 DFEF CC(C)(C)Nc1c(C#N)c(F)c2c(N)nc(N)nc2c1Cl 58538328 CGLCZFHGCHVVQE-UHFFFAOYSA-N 308.748 2.669 30 1 DFEF Cc1ccc(NC2=C(C(=O)NC3CC3)C(=O)CS2)cc1C 101701106 UEYLPKZJUIRDMC-UHFFFAOYSA-N 302.399 2.521 30 1 DFEF COc1ccccc1[C@H]1CC(C)=NN1C(=O)C[N+]1(C)CCCC1 653743737 DWFMZYRAXGJBHN-MRXNPFEDSA-N 316.425 2.585 30 1 DFEF COc1ccc(Cl)cc1C#C/C(=C/Br)CO 587898914 PGMCFGJGMUXSBG-CLFYSBASSA-N 301.567 2.971 30 1 DFEF C#Cc1c(C)c(O)cc2c1C=C[C@H]1C(C)(C)[C@@H](O)[C@H](O)C[C@]21C 2356601331 SOKDIMIWMIJZCJ-DOADOZAASA-N 312.409 2.734 30 1 DFEF CC(C)[C@]12O[C@@H]1C(=O)C1=C3NC(=O)C4=C3[C@@](C)(CC=C12)CCC4 2356827015 HMQZMPJIWRCDOL-BHIYHBOVSA-N 311.381 2.564 30 1 DFEF CCCCN1CNc2c(NCc3ccccc3)nc(C#N)nc21 40955126 VEXACVOELOGVTL-UHFFFAOYSA-N 308.389 2.950 30 1 DFEF N#C[C@@H](c1ccnc(NCCCN)n1)c1nc2ccccc2s1 140744061 WJCHYBADWFGZDG-NSHDSACASA-N 324.413 2.502 30 1 DFEF CN(C)CCOc1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587953654 OVVZMRJASZXARU-UHFFFAOYSA-N 305.381 2.903 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(F)n1 587917714 OSYDCAWTMDUZNK-UHFFFAOYSA-N 305.692 2.981 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cn2cnnc2c(Cl)n1 587913223 ZLIQULBTPWZUNN-UHFFFAOYSA-N 319.151 2.840 30 1 DFEF C=CCN1C(=O)S[C@H](Cc2nc3cc(F)cc(F)c3[nH]2)C1=O 587038210 DWCBKKNDNMZJOU-SNVBAGLBSA-N 323.324 2.634 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(C#N)cc1)([C@H](C)O)O2 587387241 OVSCFVOFKVVDGR-HXPMCKFVSA-N 322.364 2.690 30 1 DFEF O=C(O)C1=C(Nc2ccc(F)cc2)C(=O)c2ccccc2C1=O 102987618 QZXJJKVEFBQUIU-UHFFFAOYSA-N 311.268 2.656 30 1 DFEF O=C1C=CC(=CNNc2nc3ccc([N+](=O)[O-])cc3s2)C=C1 8580091 NTQDUOLTTDTORQ-UHFFFAOYSA-N 314.326 2.700 30 3 DFEF C#CC[C@@H](CCCCCC(=O)Nc1ccccc1)C(=O)NO 28821404 FVSKXOPTQXRXPL-AWEZNQCLSA-N 302.374 2.721 30 1 DFEF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@H]2C[C@H]1CC=O 2356396045 ZMIUDPUOTLDSHP-XJKCOSOUSA-N 303.402 2.935 30 1 DFEF CNCC[C@]1(C)[C@H]2CC[C@H](C)[C@@]13C[C@@H](C=O)C(C(=O)O)=C3C2 2356748020 OYLRCJJFDPFLJI-NUTGUDPMSA-N 305.418 2.638 30 1 DFEF O=C1NC(=O)[C@](CCCCC[C@@H]2CO2)(c2cccc(Cl)c2)N1 84712231 WICDVCORIJIMGN-CJNGLKHVSA-N 322.792 2.724 30 1 DFEF C=CCn1c(=O)n(-c2cccc(C(=O)OCC)c2)c2ncccc21 169320884 BSLYYHCTQJWSTD-UHFFFAOYSA-N 323.352 2.550 30 1 DFEF CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@](C)(O)[C@@H](O)[C@H]2CO1 2356507531 CDNUINONZTWWCE-DMBMUNPASA-N 318.413 2.686 30 1 DFEF CCCCC[C@@H](O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 26486529 SBOTWBJCFPXMAM-GFCCVEGCSA-N 318.369 2.950 30 1 DFEF O=C(NO)c1cnc(NC(c2ccccc2)c2ccccc2)nc1 115978053 KWCPDOCYOZGHRG-UHFFFAOYSA-N 320.352 2.797 30 1 DFEF O=C(NO)c1ccc2c(c1)CCN2Cc1ccc(F)cc1F 169697274 LAVGMJAFBZCYID-UHFFFAOYSA-N 304.296 2.647 30 1 DFEF NC1=CC(=O)c2ccc(-c3cccc4cccnc34)nc2C1=O 103125245 JGEOVQNJWPEBNR-UHFFFAOYSA-N 301.305 2.518 30 1 DFEF C=C[C@@H](O)C#CC#C[C@@H](OC(C)=O)[C@H]1O[C@H]1CCCCCCC 85831707 GWHBQXMCXHWXBO-AKHDSKFASA-N 318.413 2.600 30 1 DFEF in-man N#Cc1cc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)ccc1N 587249138 JLEWQIUGQLKRSJ-UHFFFAOYSA-N 303.325 2.568 30 1 DFEF COc1ccc([C@@]2(C)NCCc3c(C)ccnc32)cc1CC#N 963073513 QMQNHIRZYSUNNU-LJQANCHMSA-N 307.397 2.874 30 1 DFEF C=C1C[C@](CC)(CCn2cnc3c(Cl)ncnc32)OC1=O 5554738 YBYHIXIADQSVRV-AWEZNQCLSA-N 306.753 2.522 30 1 DFEF CCCCCCCCCC=CC=CC[C@H](O)[C@@H](O)[C@@H](N)CO 2356867860 WWXZQFWOWANITM-BZSNNMDCSA-N 313.482 2.671 30 1 DFEF C=C[C@H](CO)[C@H]1CCN2CCc3cc(OC)c(O)cc3[C@H]2C1 14853883 RXHZLYKOFROSQK-DVOMOZLQSA-N 303.402 2.505 30 1 DFEF biogenic C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@]1(O)CCC2=O 255259894 PTBDXTFUXPCGIP-BVRUVYRISA-N 300.398 2.978 30 1 DFEF N#Cc1cccc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c12 586924103 HKOMILDBPPIGQK-MDZDMXLPSA-N 309.350 2.879 30 1 DFEF O=C1/C(=C/c2ccccc2)[C@H](N2CCNCC2)c2ccccc21 147673335 LGBSKFHLZIMOKO-YWXUCKCNSA-N 304.393 2.913 30 1 DFEF CC1=C(Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)CCCC1=O 13587290 FGECETOGIKDEKR-LLVKDONJSA-N 311.385 2.986 30 1 DFEF C/C(=N\NC(=S)Nc1ccccc1)c1nc2ncccc2[nH]1 17257623 PBGGTLOIOCUYCJ-KEBDBYFISA-N 310.386 2.669 30 1 DFEF C=CCOc1ccc(C(=O)c2ccc3n2CC[C@@H]3C(=O)O)cc1 25996625 SMXPHWBFJGPKEI-AWEZNQCLSA-N 311.337 2.856 30 1 DFEF C[C@]12C(=O)CC[C@H]1[C@@H]1C=CC3=CC(=O)CC[C@]3(C)[C@H]1C[C@H]2O 2356448601 JDBXHXOAXIPCIC-DNRBAQKOSA-N 300.398 2.834 30 1 DFEF C=CCSc1nc2c(=O)[nH]c(N)nc2n1CCCCCC 27091535 UQQBZPSBZCNJSW-UHFFFAOYSA-N 307.423 2.560 30 1 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)C(=O)C4=C(C(=O)[C@H](C)[C@H]4O)[C@@H]13)C2(C)C 2356850257 POSJOOWBIBDQRR-NNZOIXOVSA-N 314.425 2.936 30 1 DFEF C=C1[C@H](O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O 197877928 SMJRKTGCQAVGTN-SSKHUGDLSA-N 320.473 2.889 30 1 DFEF CCCC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95590479 ZTOXBYVAQSGZCM-JOCHJYFZSA-N 322.382 2.516 30 1 DFEF CCOC(=O)c1n[nH]cc1C#Cc1cc(Cl)ccc1OC 587903668 MDWWIKBKRQYQPI-UHFFFAOYSA-N 304.733 2.648 30 1 DFEF CC1(C)CC[C@]2(NCCc3c(C(=O)O)cccc32)[C@H](C=O)C1 963132471 QKWAJTKLRZBRAN-SGTLLEGYSA-N 301.386 2.751 30 1 DFEF CC1=C[C@]2(C(Cl)=CC1=O)c1ccsc1CCN2C(N)=O 962708059 JSRRWLSALUMYJM-CQSZACIVSA-N 308.790 2.532 30 1 DFEF COc1cc2c(cc1-c1ccc(F)cc1F)CC(=O)N(O)C2=O 1772654994 SZEMLRBXTYTAQM-UHFFFAOYSA-N 319.263 2.555 30 1 DFEF CC1=NN[C@@](C)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1 28710415 SPMWRNBNFIUVDN-CYBMUJFWSA-N 310.279 2.643 30 1 DFEF CC(C)(C)OC(=O)[C@@H]1C[C@@H](CC#N)CN1C(=O)OC(C)(C)C 2356859722 TYAKBMHYRVYFOQ-NEPJUHHUSA-N 310.394 2.867 30 1 DFEF C=C(C)C(=O)[C@H](OC(C)=O)c1c(OC)ccc2ccc(=O)oc12 14500130 KKEVLRBANMERQQ-QGZVFWFLSA-N 316.309 2.551 30 1 DFEF biogenic N#Cc1ccc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 1911586744 HJIXYZVIVFPEPX-AATRIKPKSA-N 310.265 2.774 30 1 DFEF C[C@]12C=CC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)[C@H](O)C[C@H]12 253651255 OBKBVYFGWVTJCL-SVRKIZAOSA-N 304.430 2.706 30 3 DFEF N#Cc1cc(-c2nc3ccc(Br)nc3[nH]2)ccc1N 587249154 JSURJLZQPBPBAT-UHFFFAOYSA-N 314.146 2.841 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc([C@H](N)C(=O)O)c1 587904588 RAVYLVHJOJXFJA-INIZCTEOSA-N 315.756 2.833 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c(O)nc(C)nc1N(C)C 587902780 AQHAINFGBMHPNW-UHFFFAOYSA-N 317.776 2.618 30 1 DFEF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(/C(O)=N/[N+](C)(C)C)O2 3918566 NKFAOOUVGYKXJH-KRWDZBQOSA-O 307.414 2.979 30 1 DFEF C/N=C(\N)Nc1nnc(-c2ccccc2C(F)(F)F)s1 28018832 DFXPQKLHYNEHEP-UHFFFAOYSA-N 301.297 2.580 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c[nH]nc1-c1cnn(C)c1 587909978 GBODNQLRBSQLIP-UHFFFAOYSA-N 312.760 2.872 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cncc(NCCO)c1 587908273 PHUQZBIKRVLTGS-UHFFFAOYSA-N 302.761 2.548 30 1 DFEF N#Cc1cccc(-c2ccn(CCNC(=O)N3CCCCC3)n2)c1 1857592846 TXMNRUYDJGNNPL-UHFFFAOYSA-N 323.400 2.617 30 1 DFEF C#Cc1ccc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(F)c1 963037266 VMFYZCBMKGJLBE-RBZFPXEDSA-N 320.367 2.950 30 1 DFEF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccc(C#N)cc1O 963613815 WADPCCVTJMOEQR-WYRIXSBYSA-N 324.380 2.905 30 1 DFEF C=C[C@H]1CC[C@]23C[C@@H]4[C@H](C)[C@@H](O)[C@H]5O[C@@]45[C@@]2(C)CC(=O)[C@]13C 1772580986 ZOKHEXLFWHFDPZ-QLFVRICGSA-N 302.414 2.722 30 1 DFEF CC(C)C#C[C@]1(C2CC2)NS(=O)(=O)Nc2ccc(Cl)cc21 5962458 RNAITMBRVIPERX-OAHLLOKOSA-N 324.833 2.865 30 1 DFEF N#C[C@H](C(=O)Nc1ccc(Br)cc1)C(=O)C1CC1 13760272 WVQOCQNOMMJAIS-NSHDSACASA-N 307.147 2.506 30 1 DFEF CN1CCC=C(c2nsnc2OCC#Cc2ccccc2)C1 13798059 PXKGUWFDUOGBTO-UHFFFAOYSA-N 311.410 2.688 30 1 DFEF OCCCCCCCCCCC=CC#CC=COC[C@H](O)CO 2356461688 PWEKCZHKMCHXSQ-LJQANCHMSA-N 324.461 2.933 30 1 DFEF N#Cc1ccc2c(c1)C[C@@H](Cn1cc(-c3ccccc3)nn1)O2 45318083 YDVIYTLPZUKCOI-INIZCTEOSA-N 302.337 2.820 30 1 DFEF O=C(/C=C/c1cccnc1)c1ccc(CN2CCOCC2)c(O)c1 40918135 WDGAYMQVWKYOHC-ZZXKWVIFSA-N 324.380 2.516 30 1 DFEF CCCCCCCCCCOC[C@@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O 49878650 FPIQEESDWALMJC-XJNFMUPTSA-N 314.422 2.588 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(-c2n[nH]c(=N)[nH]2)cc1 587906732 QDCBVQZACZTSCO-UHFFFAOYSA-N 324.771 2.946 30 1 DFEF C#CCOC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587803572 XIMQXDTZRLBKLD-OTYXRUKQSA-N 312.182 2.813 30 1 DFEF CC(C)(O)C#C[C@](O)(c1ccncc1)c1ccc(Cl)cc1 169343469 HQEAQSGZXDEISG-QGZVFWFLSA-N 301.773 2.745 30 1 DFEF CCOC(=O)[C@@H]1C(=O)C=C(OC(=O)c2ccccc2)CC1(C)C 1857767387 XOLCNCPHJYRIOW-HNNXBMFYSA-N 316.353 2.906 30 1 DFEF C[C@@H](/N=C1\C=C(O)c2ncccc2C1=O)[C@@H](O)c1ccccc1 100897906 HGDUFNXXQSQYHL-YOXVTLRFSA-N 308.337 2.740 30 1 DFEF C=C(C(=O)c1ccc(OC)cc1)n1cnc2ccccc2c1=O 29252052 CSVYJUVUGZFMJT-UHFFFAOYSA-N 306.321 2.759 30 1 DFEF CC(=O)C[C@]1(O)C(=O)C(C)=C2OC[C@@H](C)c3ccc(C)c1c32 14439244 UTWJVJSYBONGHX-MLCYQJTMSA-N 300.354 2.609 30 1 DFEF biogenic N#Cc1ccc(-c2cnc3ccc(NC[C@H]4CCCO4)nn23)cc1 40955849 XNXUAUVDPXAUGI-OAHLLOKOSA-N 319.368 2.859 30 1 DFEF CC(=O)O[C@@H]1CC2=C([C@H](C)C1)[C@](C)(O)c1c(C)coc1C2=O 2356403162 AQTVCCKVEYDMFY-PRIPVJGGSA-N 304.342 2.650 30 1 DFEF CC(C)=NNC(=S)Nc1cccc(-c2nnc(S)o2)c1 73170214 KCZAKHHZLKLBIT-UHFFFAOYSA-N 307.404 2.708 30 1 DFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@]1(C)[C@@H](O)CCC(=C)[C@@H]21 2356646700 MQEXBVKZRWLXHA-CLCAGADWSA-N 320.429 2.863 30 1 DFEF COc1c(O)cc(C)c2c1C(=O)C(=O)C1=C2O[C@@H](C)C1(C)C 238760444 HXWIMXDSPPVVRH-QMMMGPOBSA-N 302.326 2.631 30 1 DFEF COc1cc2c3c(c1)O[C@@](CCCC=O)(C1CC1)[C@@H](C2)C3=O 587446086 SVUKSBHEICAIPK-KSSFIOAISA-N 300.354 2.961 30 1 DFEF C#CCOC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587804423 ZKZBLXNFHCYBHF-SKDRFNHKSA-N 312.182 2.813 30 1 DFEF CCC(=O)C1=CN(CC)[C@H](/C(C)=C/[C@@H](C)CC)[C@](C)(O)C1=O 14613295 INKMFMILWFCUFK-LDVIBTROSA-N 307.434 2.866 30 1 DFEF CCN(CC)CCS[C@H](N=O)C(=O)c1ccc(C#N)cc1 169713419 GFCAGMRSRCKUPC-HNNXBMFYSA-N 305.403 2.908 30 1 DFEF N#Cc1c(N)nc(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 29064419 PKLPFRFGIRKENP-UHFFFAOYSA-N 316.320 2.993 30 1 DFEF COC(=O)CCSC1=C(Cl)C(=O)c2ccccc2C1=O 98082509 HKWJIWWZURTEOD-UHFFFAOYSA-N 310.758 2.812 30 1 DFEF N#Cc1nc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2nc1C#N 586890341 OFYDHDIICJGGAD-YBIKONCISA-N 304.357 2.564 30 1 DFEF CCC/C(C)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1 1857645632 XBUPTPQRHQZIHN-DSFPVEDVSA-N 303.387 2.934 30 1 DFEF CC1=C(OCCCCCCN2CCOCC2)[C@H](C)SC1=O 28333724 STGMCVYLXKLSKF-AWEZNQCLSA-N 313.463 2.832 30 1 DFEF C=CCNC(=O)[C@@H](CCCC)N(C(=O)c1cccnc1)C1CC1 28952921 BYHWRCFIMWLEQC-MRXNPFEDSA-N 315.417 2.547 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@H](OC(C)=O)[C@](C)(O)[C@@H]2C1 2356630750 CHDDYPARQRCBSM-DMHIMHRUSA-N 324.417 2.615 30 1 DFEF CC#CC#CC=C1C=C[C@@]2(CC[C@H](OC(=O)CC(C)C)CO2)O1 2356765094 OREUTJZDPOZILC-HKUYNNGSSA-N 314.381 2.948 30 1 DFEF NC(=S)N/N=C1\CCNc2c(Cc3ccccc3)cccc21 96908451 RUFWZIZMSWLNAN-HMMYKYKNSA-N 310.426 2.630 30 1 DFEF CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](O)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)/C=C\O 299839006 RQTOOVRGXPIEGF-UTWZGQCGSA-N 322.445 2.860 30 1 DFEF N#Cc1cc(-c2nc3cncc(Br)c3[nH]2)ccc1O 587188511 PKMCEHJFBMBOGQ-UHFFFAOYSA-N 315.130 2.965 30 1 DFEF COc1c(F)ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1N 587133547 RRXYPFFHGRCUMW-UHFFFAOYSA-N 307.288 2.703 30 1 DFEF C/C(NO)=C1\C(=O)C=C(c2ccccc2)N(c2ccccc2)C1=O 103972000 VRRUHPPKVDJSRI-AQTBWJFISA-N 320.348 2.896 30 3 DFEF Cn1cnc([N+](=O)[O-])c1/C=C1\Oc2ccc(Cl)cc2C1=O 28958496 RLXZZVWBYRKIGN-WZUFQYTHSA-N 305.677 2.598 30 1 DFEF COCc1ccc([C@@H]2CCc3c(c(C)[nH]c(=O)c3C#N)C2)cc1 27107638 ISTQPDRDFWYFAK-OAHLLOKOSA-N 308.381 2.974 30 1 DFEF CC#CC#C/C=C1/C=C[C@]2(CC[C@@H](OC(=O)CC(C)C)CO2)O1 238738631 OREUTJZDPOZILC-BLUWKUTNSA-N 314.381 2.948 30 1 DFEF COc1cn2c(C#Cc3cc(Cl)ccc3OC)cnc2cn1 587912144 HFGPOCYNIZANSF-UHFFFAOYSA-N 313.744 2.800 30 1 DFEF O=C1Nc2ccc(Cl)cc2[C@](C#Cc2cncnc2)(C2CC2)N1 6567429 HVBIKFMINXGRGX-KRWDZBQOSA-N 324.771 2.922 30 1 DFEF O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2ncccn2)(C2CC2)N1 6584922 QRWQZWCAXMZOPV-QGZVFWFLSA-N 324.771 2.922 30 1 DFEF C=C(CO[C@H](C)O)C(=O)O[C@@H]1CCC[C@]23O[C@@H]2CC[C@H](C)[C@]13C 2356634986 RCTQFLCBSIZFRT-LPBSWXABSA-N 324.417 2.567 30 1 DFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@H](OCC(C)C)CCC(=C)[C@@H]21 2356687248 JNONTCCZBBVNFN-FTGINLBMSA-N 320.429 2.863 30 1 DFEF C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O 85588817 YQDZGFAYWGWSJK-PHFHYRSDSA-N 304.430 2.850 30 1 DFEF endogenous,in-man C=CCCCCC[C@H](OC(C)=O)[C@@H](O)[C@H](O)C#CC#CCCC 238775267 MLZOGDXJUCWBRY-QYZOEREBSA-N 320.429 2.583 30 1 DFEF CS(=O)(=O)N=c1cc[nH]cc1-c1ccc(C#N)c2ccccc12 1772607577 VUXLTHUBTUFZST-UHFFFAOYSA-N 323.377 2.567 30 1 DFEF Cn1cc(-c2cn3c(-c4ccc(C#N)cc4)cnc3cn2)cn1 1857587981 NAMSIANRCWANGH-UHFFFAOYSA-N 300.325 2.668 30 1 DFEF Cc1cc(N/C(=N/C(C)(C)C)Nn2cnnc2)c2ccccc2n1 26166098 FXPVOPGKLUIEOA-UHFFFAOYSA-N 323.404 2.945 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(N)nc1C 587903350 PDRCPBGRTUASMN-UHFFFAOYSA-N 317.732 2.942 30 1 DFEF C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)[C@H](O)CC[C@]3(O)[C@H]2CC1 1772639889 AURMIPBPIOKVRR-BIGGFVEDSA-N 302.414 2.936 30 1 DFEF N#Cc1nc2c(nc1C#Cc1ccccc1)-c1ccccc1C2=O 1857591855 XTBCKKSJNUJCHS-UHFFFAOYSA-N 307.312 2.959 30 1 DFEF O=C1c2ccccc2/C(=N/OCCN2CCCC2)c2ccoc21 53243856 DDMOYRQPAXDAKQ-MNDPQUGUSA-N 310.353 2.689 30 1 DFEF C=C1C(=O)[C@@]23CC[C@@H]4[C@H](C(=O)O)CCC[C@]4(C)[C@H]2[C@@H](O)C[C@H]1C3 2356683215 MCLDMHGESBLWKR-CWKRJGQWSA-N 318.413 2.800 30 1 DFEF CCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)O)O1 43278852 MUHNZLZAPQOSLS-WBVHZDCISA-O 316.462 2.766 30 1 DFEF C#CC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(CC)nc1C)C(=O)N2 621431426 FXVIDOCNXIDFGV-LCYFTJDESA-N 305.337 2.589 30 1 DFEF Cc1ccc(C(=O)/C=C/c2nc3cccc(C(N)=O)c3[nH]2)cc1 587965890 PYRJDPOZVWBIQF-MDZDMXLPSA-N 305.337 2.866 30 1 DFEF Cc1sc2nc(C)n(NC=C3C=CC(=O)C=C3)c(=O)c2c1C 13126443 USHCFGWRAGLFRO-UHFFFAOYSA-N 313.382 2.506 30 3 DFEF O=C(/C=C/c1ccc(CN[C@@H]2C[C@@H]2c2ccccc2)cc1)NO 1857747198 VXQPRRASCRGURZ-NDZBKKTDSA-N 308.381 2.851 30 1 DFEF COc1cc(OC(=O)c2ccccc2)cc2c1C(=O)C=CC2=O 1616142 OCYIBZJWHOGRGO-UHFFFAOYSA-N 308.289 2.850 30 1 DFEF COC(=O)CC[C@@]1(C)C(=O)C=C[C@@]23C[C@H]4C[C@@H](O[C@@]4(C)C2)[C@H]31 2356345332 NUIVTFDVMXNHQW-OJYWELSWSA-N 304.386 2.659 30 1 DFEF O=C1C=C/C(=C2/NNC=C2c2cccc3cccnc23)C(O)=C1 100480175 BXHDJDJIABOEAH-JXAWBTAJSA-N 303.321 2.518 30 3 DFEF CCSC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1 29310622 MSLTURQKBCCMNB-MRXNPFEDSA-N 315.398 2.554 30 1 DFEF CSCCCn1ccc(C=CC(=O)NC2=C(O)CCC2=O)c1 2356743419 AXNPQAHGUJEYEU-UHFFFAOYSA-N 320.414 2.503 30 1 DFEF C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(SC)cc1 2356846936 OSAKDIODAFVCIJ-IKGGRYGDSA-N 300.471 2.842 30 1 DFEF O=C(CCCCCCCn1cc(-c2ccccc2)nn1)NO 45338545 BINBEBYLQADFMB-UHFFFAOYSA-N 302.378 2.791 30 1 DFEF CS(=O)(=O)c1ccc2[nH]c(-c3ccco3)c(CC#N)c2c1 587650627 PGHOHNWHLWWOTN-UHFFFAOYSA-N 300.339 2.897 30 1 DFEF C/N=C(\S)[C@]1(c2ccc(Cl)nc2)CCCC[S@]1=O 13650967 FMZYRFFBXLSNGI-XIKOKIGWSA-N 302.852 2.821 30 1 DFEF CCCCC#C[C@@H]1C=C[C@@H](Oc2ccc(OC)cc2)[C@@H](CO)O1 169295573 YAQZTGRPZRYSJL-BHIYHBOVSA-N 316.397 2.952 30 1 DFEF C[C@@H](/N=C1/C=C(O)c2cccnc2C1=O)[C@@H](O)c1ccccc1 169341880 LIMIJZWHZNGVBU-IGPOAKBCSA-N 308.337 2.740 30 1 DFEF C[C@H]1CC/C(=N/N=C2/SCC(=O)N2C(=O)c2ccccc2)C1 1857645139 AWOCSEBVKPPCQD-ALJIMCSHSA-N 315.398 2.934 30 1 DFEF Cc1ccc(/C(=N/O)N2CCSC2)c(Oc2cccnc2)n1 72183160 SXXQZLBLSHYBAE-JXAWBTAJSA-N 316.386 2.719 30 1 DFEF COc1cccc(/C=C/C(=N/NC(N)=S)c2ccccc2)c1 72118625 NMJRULJODMFXJY-RNXVZWMWSA-N 311.410 2.946 30 1 DFEF CC(C)CNc1ccc2c(n1)C(=O)N([C@H](C)/C(O)=N/C1CC1)C2 82078686 GNUCCAPUKIPJCF-LLVKDONJSA-N 316.405 2.613 30 1 DFEF CC(=O)OC/C=C/C#CC#C/C=C/C=C/CCCOC(C)=O 238776265 QHXFTVWYKDZXPJ-OMCLAQQASA-N 300.354 2.568 30 1 DFEF COc1cc2c3c(c1)O[C@H](c1cc(C#N)ccc1O)[C@@H](C2)C3=O 587430174 SFICZNJMWHZPIT-SCLBCKFNSA-N 307.305 2.761 30 1 DFEF CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)[C@H]2O[C@H]2C1=O 101731418 VYIQZGUCEDELGZ-VRKREXBASA-N 312.406 2.794 30 1 DFEF C=C1C(=O)O[C@H]2C=C(CCC(C)=O)[C@H](C)C[C@H](OC(=O)CC)[C@H]12 49802919 UWHSSEZSYDEGAH-SWRJLBSHSA-N 320.385 2.741 30 1 DFEF C#CCOC(=O)c1cc(C(=O)c2ccccc2)n2ccccc12 299827979 PPHTUXPBIGXVAM-UHFFFAOYSA-N 303.317 2.960 30 1 DFEF COc1ccc(Cl)cc1C#C/C=C(\Br)CO 587898632 JYMSYRBAXRFYFG-WMZJFQQLSA-N 301.567 2.971 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cnnn2)cc1 587908191 VUAVQLAZNHIGLU-UHFFFAOYSA-N 310.744 2.724 30 1 DFEF COc1ccc(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1OC 587927665 WBBIXRHPNCUGOJ-UHFFFAOYSA-N 318.336 2.914 30 1 DFEF COCCNc1ccc(C#Cc2cc(Cl)ccc2OC)cn1 587908520 ZFAAYFWUQQNGHX-UHFFFAOYSA-N 316.788 3.202 30 1 DFEF CC(C)C#C[C@@]1(C2CC2)NS(=O)(=O)Nc2ccc(Cl)cc21 5962451 RNAITMBRVIPERX-HNNXBMFYSA-N 324.833 2.865 30 1 DFEF O=C(/N=C1\N[C@]2(CCCCO2)CCS1)c1ccccc1O 169321653 JFZDEDCBFCBTAT-HNNXBMFYSA-N 306.387 2.512 30 1 DFEF O/N=C(\Cc1ccc[nH]1)c1cn(-c2ccc(Cl)cc2)nn1 1857772510 NERNEWBSNYDLPY-QGOAFFKASA-N 301.737 2.670 30 1 DFEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1 4049587 GYFGQTPENUVZOU-FUHWJXTLSA-N 319.364 2.808 30 1 DFEF COC1=C(O)[C@@H]2O[C@H]2C(CNC(=O)CCCCC=CC(C)C)=C1 2356331330 WMWLURSWELRQLQ-ROUUACIJSA-N 321.417 2.999 30 1 DFEF Cc1ccc2c3c1C(=O)CC[C@@](C)(O)[C@H]3C(=O)C(C(C)(C)O)=C2 2356678451 HEGKIUDHOSDXSK-VQIMIIECSA-N 314.381 2.543 30 1 DFEF COc1ccc(-c2noc(CCCCCCC(=O)NO)n2)cc1 141936066 WFRYLSWQFSMGLG-UHFFFAOYSA-N 319.361 2.744 30 1 DFEF C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4C(C)(C)C(=O)O[C@H](O)[C@@]43C)(C2)[C@H]1O 257521877 QINXJSIKYUBGSE-HLDAKWDMSA-N 320.429 2.638 30 1 DFEF endogenous,in-man CC1(C)C(=O)O[C@H](O)[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@]1(C)O[C@@H]31 257452931 JEZFFKVMFCDTRK-PWDYULKBSA-N 320.429 2.878 30 1 DFEF endogenous,in-man CC(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O 103281862 MAJOWZSHDXILGY-UHFFFAOYSA-N 319.158 2.862 30 1 DFEF O=C1CCC(c2ccc(N=Cc3ccccc3[N+](=O)[O-])cc2)=NN1 2356865570 RXKDPEDNURPZLZ-UHFFFAOYSA-N 322.324 2.960 30 1 DFEF C=C1C[C@@]2(OC1=O)C(=O)N(Cc1ccccc1)c1ccccc12 653893425 GPKUERAVBYIGTP-IBGZPJMESA-N 305.333 2.932 30 1 DFEF N#Cc1cccc(Cl)c1CNC(=O)c1snnc1C1CC1 28956851 BFKSVYWIHGFZJF-UHFFFAOYSA-N 318.789 2.871 30 1 DFEF CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2C[C@@H](F)C[C@@H]12 146481031 YLJRZRDJWDSKKA-WBIUFABUSA-N 307.756 2.665 30 1 DFEF N#Cc1ccc2nc(COc3ccc([N+](=O)[O-])cc3C=O)[nH]c2c1 587269968 UOUIYMYABNDVAF-UHFFFAOYSA-N 322.280 2.734 30 1 DFEF Cn1cc(/C=C/C(=O)c2ccc(F)cc2)cc1/C=C/C(=O)NO 13643579 BLURRRKFZRONLD-UTHJXJOOSA-N 314.316 2.579 30 1 DFEF O=C(CCCCCC[S@@](=O)c1ccc(Cl)cc1)NO 13679859 SHQNYGFWQZNGED-IBGZPJMESA-N 303.811 2.904 30 1 DFEF CC(C)C[C@H](Nc1cccc(Br)c1)C(=O)NCC#N 28375378 JKPUQGOMILKMTN-ZDUSSCGKSA-N 324.222 2.915 30 1 DFEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](O)C=CC2=O 28567761 LZYGZWJAFQLDDH-FWDDYHNSSA-N 304.386 2.871 30 1 DFEF biogenic,in-vitro N#Cc1cccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)c1 71317641 ORIPNXJWUABDKM-UHFFFAOYSA-N 315.336 2.850 30 1 DFEF N/C(=N\c1cccc(CO[C@@H]2CCNC2)c1)c1cccs1 223071420 OOJUYDKIKUNGMC-CQSZACIVSA-N 301.415 2.664 30 1 DFEF in-vitro O=C(C[C@H](O)c1cc(Cl)ccc1OCc1ccccc1)NO 1857618572 BGNASDWWZLEMPF-AWEZNQCLSA-N 321.760 2.848 30 1 DFEF CN1CC(O)=C(C(=O)/C=C/C(Cl)=C/c2ccccc2)C1=O 26014039 UWTDGJWYDHGAGG-GHYOLMRSSA-N 303.745 2.676 30 1 DFEF COc1cc(C(=O)/C=C/c2ccc(OC)c(O)c2)cc(OC)n1 1857591873 ZRNICOQRYBTAHI-GQCTYLIASA-N 315.325 2.709 30 1 DFEF C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O 2356430966 XSEGWEUVSZRCBC-WWEFPCDHSA-N 304.430 2.850 30 1 DFEF NC(=S)N/N=C1\CCSc2ccc(C(F)(F)F)cc21 84712819 OUZYJMYBSUWEAD-LZYBPNLTSA-N 305.350 2.739 30 1 DFEF CSC(=N/C=C/c1ccc(OS(=O)(=O)O)cc1)SC 31706580 MQNPVMCYNHGNSQ-BQYQJAHWSA-N 319.429 2.921 30 1 DFEF N#Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)ccn2)c1 96175672 UMPZWCCEDPZVQK-UHFFFAOYSA-N 317.308 2.788 30 1 DFEF CCCc1c(O)ccc2c1O[C@@](C)(c1cnc(C#N)cn1)CC2=O 587492783 XJFMIZDJLDIGRD-GOSISDBHSA-N 323.352 2.887 30 1 DFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccno1 587876341 COZCSBZJYFTWCH-UHFFFAOYSA-N 323.179 2.886 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(CO)cc2c1OCO2 587911095 HVHPONFNNDQNON-UHFFFAOYSA-N 316.740 2.969 30 1 DFEF N#Cc1cc(Br)c2nc(/C=C/C=C\C(=O)O)[nH]c2c1 587964669 AWLOSQBSJXDEHK-TZFCGSKZSA-N 318.130 2.851 30 1 DFEF Cc1ccc(NC(=O)ONC(=N)c2ccc3nonc3c2)cc1 653769912 DQDVGJBCMLMUIL-UHFFFAOYSA-N 311.301 2.610 30 1 DFEF COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/C#Cc1ccsc1)CN32 101028200 YYARMPHGHWVBMX-WTLFSJNKSA-N 313.422 2.682 30 1 DFEF C=CCNc1ccc(Cl)cc1C(=O)NCCCn1ccnc1 27627255 KLWTZDGTERXZGN-UHFFFAOYSA-N 318.808 2.955 30 1 DFEF COc1ccc(/C=C2\CC[C@H](CCN3CCOCC3)C2=O)cc1 31840405 UZRMVCIBRDPSEB-WECAROLCSA-N 315.413 2.780 30 1 DFEF O=C(O)c1cc(F)cc2[nH]c(C=NOCc3ccccc3)nc12 587190007 IIOKRJPBUCYLLL-UHFFFAOYSA-N 313.288 2.951 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(=O)cnc2c1 587907631 PRUVMCTVAKGIHJ-UHFFFAOYSA-N 310.740 2.985 30 1 DFEF O=C(O)[C@@H](CS)NCc1c2ccccc2nc2ccccc12 5497603 MLJHHZSNUIJOAR-MRXNPFEDSA-N 312.394 2.861 30 1 DFEF C=C1C(=O)O[C@@H]2C[C@H](C)C(C(O)=C[C@H](C)OC(C)=O)=CC[C@H]12 2356594925 MJFUAIDWAAKJCE-ITIFCUTMSA-N 306.358 2.834 30 1 DFEF N#Cc1ccc(-n2c(-c3nonc3N)nc3ccccc32)cc1 49000276 SGHQPTXSHFASJK-UHFFFAOYSA-N 302.297 2.529 30 1 DFEF COc1cccc2cc3c(nc12)[C@@H](c1cc(C#N)c(C)[nH]1)NCC3 963040317 WASUDEIKLXALRK-LJQANCHMSA-N 318.380 2.987 30 1 DFEF O/N=C(/c1ccccc1)c1cccc(CCN2CCOCC2)c1 29405440 RAYQZOAYTWILBQ-VXPUYCOJSA-N 310.397 2.788 30 1 DFEF O=C(O)c1csc(NC(=O)[C@H](CS)Cc2ccccc2)n1 16532 TZESSPPAPLHFEQ-JTQLQIEISA-N 322.411 2.569 30 1 DFEF CCC(=O)C1=CN(CC)[C@H](C(C)=C[C@H](C)CC)[C@](C)(O)C1=O 2356374863 INKMFMILWFCUFK-NJAPINKUSA-N 307.434 2.866 30 1 DFEF O=C(/C=C/c1ccncc1)c1ccc(O)c(CN2CCOCC2)c1 40915548 ZMTLOGRDPRHDRI-HNQUOIGGSA-N 324.380 2.516 30 1 DFEF C=CCc1cccc2nc(CSc3nc(O)cc(O)n3)[nH]c12 586966475 FNVNZZCDVNPLMZ-UHFFFAOYSA-N 314.370 2.785 30 1 DFEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)C2)N1 587824152 UVHQUYKUMUPZJG-RTHLEPHNSA-N 310.166 2.847 30 1 DFEF CC(C)=CCCC(C)=C[C@@H]1OC(=O)C[C@@]12C[C@@H](O)C=CC2=O 2356504976 LZYGZWJAFQLDDH-QILLFSRXSA-N 304.386 2.871 30 1 DFEF C#C[C@]1(O)CC[C@@H]2[C@@H]3[C@H](O)Cc4cc(O)ccc4[C@@H]3CC[C@]21C 2356683414 UTFFARAFGUSCPI-IOXPTURASA-N 312.409 2.583 30 1 DFEF C#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1 35323429 DHZFLMFKNHLHJP-UHFFFAOYSA-N 302.333 2.648 30 1 DFEF in-vitro CCN(CC)C1=CC(=O)[C@H](C(=O)OC)[C@H](c2ccccc2)C1 40937191 PVIWXJSWEVZCOB-DOTOQJQBSA-N 301.386 2.758 30 1 DFEF Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N\n2cnnc2)o1 275846 ABGFZIQMQCDIRO-WSVATBPTSA-N 311.301 2.945 30 1 DFEF C=CCc1ccccc1OC[C@@H](O)CNCCCSCC 169329712 JIHLWWCQUJPUEL-INIZCTEOSA-N 309.475 2.888 30 1 DFEF Cc1ccccc1/C(O)=C1\C(=O)CN(Cc2ccccc2)C1=O 103294535 FROWQPFFVUGTOO-ZCXUNETKSA-N 307.349 2.876 30 1 DFEF COc1ccc(/C(COc2ccc3ccc(=O)[nH]c3c2)=N/O)cc1 28867759 SZVLWNZAJDRRFJ-LVZFUZTISA-N 324.336 2.794 30 1 DFEF CN(C)C(=O)c1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1 587157686 DIAJPJBFMQHZLJ-UHFFFAOYSA-N 308.316 2.942 30 1 DFEF O=C1C=CN(Cc2cccnc2)C(=O)[C@H]1Cc1ccc(F)cc1 957654794 XGZGNWJIARXMPD-INIZCTEOSA-N 310.328 2.505 30 1 DFEF CC(=O)O[C@H]1CCC2=CC(=O)C([C@@H](C)C(=O)O)=C[C@]2(C)[C@H]1C 15054683 OEZLOMIMJAZQBV-VTVXRMMJSA-N 306.358 2.511 30 1 DFEF CC1(C)C(=O)O[C@@H](O)[C@@]2(C)[C@H]3CC[C@@H]4C[C@]3(CC[C@@H]12)[C@H]1O[C@]41C 104373484 JEZFFKVMFCDTRK-GDYAIREISA-N 320.429 2.878 30 1 DFEF in-man COc1cc(O)c(C(=O)C=Cc2ccc(O)c(OC)c2)c(O)c1 2356608796 IBIYLFIHGWIFSB-UHFFFAOYSA-N 316.309 2.717 30 1 DFEF Nc1cccc(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)c1 2356682872 XSMVGHURQADZBV-UHFFFAOYSA-N 310.353 2.643 30 1 DFEF COc1nc2c3c(ccc2c(OC)c1C[C@H]1OC1(C)C)OCO3 5114533 QOTWJEWVWRAEQQ-GFCCVEGCSA-N 317.341 2.701 30 1 DFEF biogenic COc1ccc(Cl)cc1C#Cc1[nH]nc2c(C)nn(C)c12 587911996 BGTHKWLDRDWYRG-UHFFFAOYSA-N 300.749 2.667 30 1 DFEF CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2cccc(C#N)c2[nH]1 587268181 NAXMFXUKHSRURS-UHFFFAOYSA-N 310.317 2.711 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(C1CCOCC1)O2 587385294 CHASWDRHKYPWQI-KRWDZBQOSA-N 300.358 2.622 30 1 DFEF C[n+]1c2ccccc2c(N[C@H](CS)C(=O)O)c2ccccc21 5614365 FKZAUIUUVKRKMS-CYBMUJFWSA-O 313.402 2.612 30 1 DFEF C=C1CC[C@@H]2CC[C@@H](O)[C@@](O)(C(=O)C/C(C)=C/[C@@H](O)C1)C2(C)C 14922524 AEJPZVZJLAWSDL-PZUSSLCLSA-N 322.445 2.521 30 1 DFEF C=C1[C@@H]2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C=C(C)[C@H](CC[C@@H]12)C3 169649811 BDIVLMKLYRWORT-ZYODFLDQSA-N 318.457 2.808 30 1 DFEF C=C(C)[C@H](C)N(O)c1ccc(I)cn1 73196852 VIGNWXVOKNXFPX-QMMMGPOBSA-N 304.131 2.846 30 1 DFEF CC(=O)NC1(c2nc3cc(C#N)c(C#N)cc3[nH]2)CCC(C)CC1 587233819 DSDIYNKPCYRTCD-UHFFFAOYSA-N 321.384 2.848 30 1 DFEF CCCCCCCCCCCCC[C@@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O 1857566463 XNLMGOQQRWBETB-BSDSXHPESA-N 315.498 2.742 30 1 DFEF CCCC/N=C(\O)CN1CCN(Cc2cccc(C)c2)C1=O 4930737 BJAFKXMBXMIPNW-UHFFFAOYSA-N 303.406 2.989 30 1 DFEF C=CCOc1ccc(C(=O)c2ccc3n2CC[C@H]3C(=O)O)cc1 25996619 SMXPHWBFJGPKEI-CQSZACIVSA-N 311.337 2.856 30 1 DFEF CCCC[C@@]1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21 299836901 ORMOVGDPGYEWMD-LJQANCHMSA-N 323.396 2.507 30 1 DFEF Cn1cc(C(=O)c2cccc3ccccc23)cc1/C=C/C(=O)NO 13559561 SATKHECYBIEDEL-MDZDMXLPSA-N 320.348 2.928 30 1 DFEF N#Cc1c(N)cccc1S(=O)(=O)C1=CC=C[C@H]2C=CC=C[C@H]12 14943497 IMLOSBHSKBZYSH-OLZOCXBDSA-N 310.378 2.726 30 1 DFEF C[C@@H]1C=C[C@H](CO)c2c(O)c3c(c(O)c21)C(=O)C=CC3(C)C 28874246 OCTPKVWKIVNHLF-NXEZZACHSA-N 300.354 2.877 30 1 DFEF N#Cc1cccnc1N1CCc2nc(-c3ccccn3)oc2C1 64539905 CHVXANPQEAFDOH-UHFFFAOYSA-N 303.325 2.566 30 1 DFEF CCC(=O)N1[C@H](CO)[C@H](c2ccccc2-c2ccccc2)[C@@H]1C#N 95866751 IZRSZGBEBOEEGB-NLWGTHIKSA-N 320.392 2.942 30 1 DFEF CC1(C)C(=O)O[C@H](O)[C@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)[C@@H]1O[C@@]41C 100782174 JEZFFKVMFCDTRK-LSQVKYLMSA-N 320.429 2.878 30 1 DFEF endogenous,in-man COc1ccc(Cc2cccc(C(=O)/C=C(\O)C(=O)O)c2)cc1 101866354 XNPUSRYTYPDIGW-BOPFTXTBSA-N 312.321 2.995 30 1 DFEF O=C1C(Nc2ccc(F)cc2)=C(Cl)C(=O)c2ncncc21 103275858 APTIZHPCNMHGRW-UHFFFAOYSA-N 303.680 2.557 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cncc2c1NCCO2 587911300 OXGBEWYATFDXSL-UHFFFAOYSA-N 300.745 2.948 30 1 DFEF CC(C)=CC(=O)CC(C)=CC[C@]1(CC(=O)O)CC(=O)CC[C@@H]1O 2356347104 JKEZDMONZRHNLR-FUHWJXTLSA-N 322.401 2.823 30 1 DFEF COc1ccc(C2=C(N)N(c3ccccc3)[C@@H](C)C2=O)cc1OC 101874044 RAWBCZVXEKEHTA-LBPRGKRZSA-N 324.380 2.809 30 3 DFEF CCC=CC=C[C@]1(C)OC(=O)C(C(=O)C[C@H](C)OC)=C1OC 2356488591 TUULVEFCUUWTLG-SJCJKPOMSA-N 308.374 2.719 30 1 DFEF COc1cc(O)c2c(c1O)CC(C)=CCC[C@]1(C)O[C@@H]1C2=O 2356561817 GZXQQAXUUCDUEA-SJORKVTESA-N 304.342 2.729 30 1 DFEF C=CCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 85589812 GOOOCIIXFLVRAG-OAHLLOKOSA-O 314.446 2.996 30 1 DFEF endogenous,in-man C#Cc1cc(C(N)=O)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144914462 UYOFBMVIGMBLBY-INIZCTEOSA-N 317.266 2.545 30 1 DFEF C=C1[C@H]2CC[C@H]3[C@@]4(C)[C@@H](O)OC(=O)C(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1O 257521880 QINXJSIKYUBGSE-VGSREHHJSA-N 320.429 2.638 30 1 DFEF endogenous,in-man CCOC(=O)c1nn(-c2ccccc2Cl)c(OCC)c1C#N 587875302 RCYCTAZQKOFKGG-UHFFFAOYSA-N 319.748 2.973 30 1 DFEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(C)cc(C)c3[nH]2)C1=O 587039352 RGKUURKMXMJFJZ-LBPRGKRZSA-N 315.398 2.972 30 1 DFEF O=C(CCC#Cc1ccccc1F)NC1=C(C(=O)O)CCCC1 1772602564 MGVBXQPPYUJBKH-UHFFFAOYSA-N 315.344 2.986 30 1 DFEF C=CCOc1ccccc1[C@@]1(O)c2ccccc2C2=NCCCN21 1861987 NMJCLQMEYPVRFV-FQEVSTJZSA-N 320.392 2.911 30 1 DFEF Cc1ccc(S(=O)(=O)/N=C(\O)NC2CCC(C)CC2)cc1 26474671 YWOLKJINWODAHN-UHFFFAOYSA-N 310.419 2.766 30 1 DFEF O=C1Nc2ccccc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O 299857998 FYYNDPMWHHZXQL-WQGZHNTLSA-N 313.263 2.932 30 1 DFEF CS(=O)(=O)c1ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c1 587143232 MVVRZYXWJMNOQS-UHFFFAOYSA-N 315.329 2.644 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(N)=O 587916560 MSZZJICLTJUSIO-UHFFFAOYSA-N 303.720 2.986 30 1 DFEF O=C(/C=C/c1ccc(CNCCCc2ccccc2)cc1)NO 13528165 IYVIAGDMQOYYQC-OUKQBFOZSA-N 310.397 2.928 30 1 DFEF Cc1cc(-c2nnc(S)n2/N=C\c2ccc(C)s2)[nH]n1 15987697 BEWBQJJGUXRXEE-MLPAPPSSSA-N 304.404 2.517 30 1 DFEF CC(C)(Nc1ncc(C(=O)NO)cn1)c1ccc(Cl)cc1F 166685032 SUCRDPKJSXZPNB-UHFFFAOYSA-N 324.743 2.735 30 1 DFEF C=C1CC[C@H]2[C@@H]([C@@H]3[C@@H]1C1=C(C[C@H](C)C1=O)[C@@H](O)[C@@]3(C)O)C2(C)C 1857646456 DUFLULHNEVXHJR-YAJYLACHSA-N 316.441 2.872 30 1 DFEF CC1(C)Cc2ccc(C#N)cc2[C@@H](NC(=O)c2ccccc2)[C@@H]1O 26981285 FKFFUQXMIZUBBR-MSOLQXFVSA-N 320.392 2.973 30 1 DFEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)C(=O)CC[C@H]12 2356779927 ZHWCPUFUYVTHSO-YXIFDLGNSA-N 300.398 2.834 30 1 DFEF CC[C@H](C)C(=O)C1=C(O)C(C)=C2OC(C)(C)C[C@@H]3O[C@@]23C1=O 653795621 GKJWNXYCECGISB-UYDXONCASA-N 306.358 2.607 30 1 DFEF O=C(CCc1csc(CCc2ccc(F)c(F)c2)n1)NO 1857619049 ODJLNOUZEBGTRE-UHFFFAOYSA-N 312.341 2.645 30 1 DFEF CCC=CC=C[C@@]1(C)OC(OC)=C(C(=O)C[C@@H](C)OC)C1=O 2356408634 LHMJRRLGZPCRAH-SJKOYZFVSA-N 308.374 2.719 30 1 DFEF O=C1Nc2cc([N+](=O)[O-])ccc2/C1=C1/Nc2ccccc2C1=O 101652543 ZEQMSDWXEPGFEX-YPKPFQOOSA-N 307.265 2.566 30 1 DFEF COC(=O)Nc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cn1 587245753 XCRCEAQSJYHWRN-UHFFFAOYSA-N 318.296 2.547 30 1 DFEF N#Cc1ccc2nc(CSc3nnc(S)s3)[nH]c2c1 587025337 LPOJKIFFJXJDNF-UHFFFAOYSA-N 305.413 2.867 30 1 DFEF CC[C@]12CCc3[nH]c4ccccc4c3CCN(C1)C(=O)[C@H]1O[C@H]12 206230468 KCNMKDKKCHODFE-SCTDSRPQSA-N 310.397 2.663 30 1 DFEF O=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1C[C@@H]2C[C@H]2C1 204747028 PEDQCOLPUZUUGO-HOTGVXAUSA-N 306.340 2.712 30 3 DFEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1 4049588 GYFGQTPENUVZOU-WMZOPIPTSA-N 319.364 2.808 30 1 DFEF C#CCNC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl 103201238 DYSWLXHZWGAKMM-LLVKDONJSA-N 309.200 2.592 30 1 DFEF C=C1CCCC(C)(C)[C@H]1CCC(C)=CC(=O)OC[C@H](O)CO 2356508464 HFULRMSLMBVSDW-CVEARBPZSA-N 310.434 2.992 30 1 DFEF CC(C)(C)COc1ncccc1/C(=N/O)NCc1ccccn1 72186496 PRNZFZYLVWXQFW-UHFFFAOYSA-N 314.389 2.827 30 1 DFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(N(C)C)n2)cc1 142346050 AOPUPHCMWCOGQF-HNNXBMFYSA-N 321.424 2.615 30 1 DFEF COc1ccc(C2=CC(=O)c3c(cc(O)c(OC)c3O)C2)cc1 238761575 RWUPCLOBDMDJGR-UHFFFAOYSA-N 312.321 2.937 30 1 DFEF C[C@]12CC[C@@H]3[C@H](C(=O)C=C4C=CCC[C@@]43CO)[C@H]1CCC2=O 253694136 ARFAFOAPBXHFTC-XABSUIGJSA-N 300.398 2.836 30 1 DFEF CCCCCCCCSC[C@@H](O)[C@@H]1OC(O)=C(OC)C1=O 100904217 OTVSCWLBSPPCFD-YPMHNXCESA-N 318.435 2.782 30 1 DFEF CO[C@@H]1CC2=C(C(=O)C[C@H](c3ccccc3)O2)[C@H](CC(=O)O)C1 2356527160 XRCZQBCGHHTFEK-KCQAQPDRSA-N 316.353 2.871 30 1 DFEF O=C1c2ccc(C#Cc3ccccn3)nc2CCN1C1CCCC1 71340535 ZHGYUSRDOIJALS-UHFFFAOYSA-N 317.392 2.817 30 1 DFEF N#Cc1cnc(NC(=O)Nc2cc3ccccc3cc2O)cn1 43079588 KKDYFGZVHAXJRG-UHFFFAOYSA-N 305.297 2.851 30 1 DFEF C[C@@]12CC[C@H]3[C@@H]1C=C1C(=O)c4ccccc4C(=O)[C@]1(O2)[C@@]3(C)CO 85774495 LVKFIUJKCJIOSX-YJKZWKBDSA-N 324.376 2.558 30 1 DFEF 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323.759 2.686 30 1 DFEF CNC(=O)/C(=N/OC)c1ccccc1Oc1ccc(OC)cc1 103192844 MAHSIYUMJHBMMH-KNTRCKAVSA-N 314.341 2.584 30 1 DFEF N#Cc1nc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2nc1C#N 586890328 OFYDHDIICJGGAD-BHGXRVDKSA-N 304.357 2.564 30 1 DFEF CO/N=C1C(=C2\C(=O)Nc3c(F)cccc32)\Nc2ccccc2\1 101142971 XUWKWIKADARYAS-SYYABDKXSA-N 309.300 2.965 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C=O)c(O)cc1O 587900199 IWNVSELEKCBUOT-UHFFFAOYSA-N 302.713 2.972 30 1 DFEF CCCCCC[C@@H](C(=O)NO)[S@@](=O)c1ccc(OC)cc1 13585920 FROMXYGXLCSILK-LHSJRXKWSA-N 313.419 2.647 30 1 DFEF COc1cc(C(=O)/C=C/c2cccn2C)cc(OC)c1OC 169323648 CPSQEYOOWBTVHB-BQYQJAHWSA-N 301.342 2.947 30 1 DFEF CC(=C[C@@H](C)C(=O)c1ccc(N(C)C)cc1)CCC(=O)NO 2356537201 ZTPXHRXMKLAVGG-CYBMUJFWSA-N 304.390 2.803 30 1 DFEF C[C@]12CC[C@H]3[C@@H](CC(=O)C4=C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2 238734554 ZCKXZEHILIXDGE-VHOWLIBISA-N 304.430 2.850 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(-n2cccn2)nc1 587908431 VKHUJFZWOPUYJQ-UHFFFAOYSA-N 310.744 2.724 30 1 DFEF 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301.440 2.800 30 1 DFEF COC(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)n1 587910679 NBYLHBZHKBRMHJ-UHFFFAOYSA-N 301.729 2.930 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(N)c(C#N)c1)O2 587388620 FGXKRNQUJPNLLC-SFHVURJKSA-N 307.353 2.912 30 1 DFEF C=CCNCc1cccc(OC[C@H](O)CN2CCCCCC2)c1 11770334 AXMXOVGDWUNJJD-GOSISDBHSA-N 318.461 2.578 30 1 DFEF C=C1C(=O)O[C@H]2C=C(C)C=C[C@H]3O[C@]3(C)C[C@@H](OCCC)[C@@H]12 1857536023 MFZSEZKPXQGABU-VNIVASGNSA-N 304.386 2.943 30 1 DFEF S=C(NCCc1c[nH]c2ccccc12)N/N=C/c1ccccn1 1857584672 WHXKLBKCNNXVPE-CIAFOILYSA-N 323.425 2.604 30 1 DFEF COC(=O)CC[C@]1(C)C(=O)C=C[C@@]23C[C@H]4C[C@@H](O[C@@]4(C)C2)[C@H]13 2356345331 NUIVTFDVMXNHQW-NTPIYFSKSA-N 304.386 2.659 30 1 DFEF O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)c2cnncc21 28881034 INIFNGPFVIPNIZ-UHFFFAOYSA-N 303.680 2.557 30 1 DFEF CCCCCCCCC/C=C\CCC[C@@H](O)[C@@H](O)[C@@H](N)CO 82034687 CQKNELOTFUSOTP-OGAXSGQXSA-N 315.498 2.895 30 1 DFEF C#CC#CC/C=C\CCCCC/C=C/C(=O)NCC(C)(C)O 198510379 SMIMDPKWDHJDGC-ZHEVCFECSA-N 301.430 2.963 30 1 DFEF C=CCN1C(=O)S[C@H](Cc2nc3ccc(C)cc3[nH]2)C1=O 587038205 DTROZHPAKOXEBO-GFCCVEGCSA-N 301.371 2.664 30 1 DFEF N#Cc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccccc1 13538560 PZKKJJYMVWVYOZ-UHFFFAOYSA-N 303.325 2.845 30 1 DFEF COc1ccc(C#CCNCc2ccc(OC)cc2OC)cc1 203471876 ZMJKJMUHSUEBCF-UHFFFAOYSA-N 311.381 2.854 30 3 DFEF O=C1/C(=C/c2ccc(Cl)cc2)NS(=O)(=O)c2ccccc21 1857766069 YYIVNSAPNZZANB-LCYFTJDESA-N 319.769 2.856 30 1 DFEF O=C1C2=C(NC(=S)N[C@H]2c2cccc(F)c2)c2ccccc21 101466614 UATUZHBLNDHYJN-AWEZNQCLSA-N 310.353 2.952 30 1 DFEF C=C(C)[C@H](OCC)[C@H](O)c1c(OC)ccc2ccc(=O)oc12 14611098 IVTGCAJLUCTRJZ-CVEARBPZSA-N 304.342 2.816 30 1 DFEF biogenic CC/C=C/C=C/[C@@]1(C)OC(OC)=C(C(=O)C[C@H](C)OC)C1=O 238744347 LHMJRRLGZPCRAH-QVZJUDDTSA-N 308.374 2.719 30 1 DFEF C#CCN1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F 14943921 OIMZYPAYAQFGJL-MRXNPFEDSA-N 318.298 2.793 30 1 DFEF O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccccc2/C1=N/O 101342056 RLAOCMFMVRQXGY-BRNLPKLHSA-N 322.280 2.562 30 1 DFEF C=C[C@@H](c1ccccc1)[C@H]1C(=O)CC2(CCOCC2)OC1=O 169714984 NETWCKSATDQSSV-HOCLYGCPSA-N 300.354 2.638 30 1 DFEF CC(C)C[B@-]1(O)OCc2cc([C@@H](O)CNC(C)(C)C)ccc2O1 299870866 WZFYFHBOHCIEOC-YJBOKZPZSA-N 322.234 2.604 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)ccnc1O 587903625 VTZYQOFDLWMZSF-UHFFFAOYSA-N 303.701 2.547 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(C(=O)O)c(F)c1 587916546 MFEKXXMEVIGAKO-UHFFFAOYSA-N 305.692 2.981 30 1 DFEF CCCC[C@@H](O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 26483338 HDNNPNXKKGRZKG-LLVKDONJSA-N 304.342 2.560 30 1 DFEF O/N=C(/c1ccnc(Oc2cccc(F)c2)c1)N1CCC=N1 72103860 MBGSVEVYJYSQKT-CYVLTUHYSA-N 300.293 2.840 30 1 DFEF CCNC(=S)N/N=C(\c1ccc(Cl)cc1)c1ccccn1 72117139 QVUXUFMBCVOADT-XMHGGMMESA-N 318.833 2.971 30 1 DFEF N#Cc1cccc2nc(CSc3nnc(S)s3)[nH]c12 587026042 UAKSLTFJOCKXCI-UHFFFAOYSA-N 305.413 2.867 30 1 DFEF CCCCCCCCCCCCNc1c(N)[nH]c(=O)[nH]c1=O 1552352 SLEQTKSXKYLAFS-UHFFFAOYSA-N 310.442 2.978 30 1 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)[C@@H]1C(=O)C(C)=C[C@H]1O 103273708 QEAMBMSEMFYHFI-TUBGJQBHSA-N 316.441 2.872 30 1 DFEF CC1=C2C[C@H]([C@]3(C)COC(C)(C)O3)CC[C@]2(C)[C@@H](O)CC1=O 2356402881 UDVZEUVTUNRMGI-VFAJRCTISA-N 308.418 2.985 30 1 DFEF C[C@@H]1CCC2=C(CCc3cc(OS(=O)(=O)O)ccc32)C1=O 2356398848 FNUMGMFTOFJQDG-SECBINFHSA-N 308.355 2.567 30 1 DFEF C=CCN(C)[C@H]1CCCC[C@@H]1N(C)C(=O)c1ccc(O)cc1 27617668 OFIPBEPAXYKDDZ-IRXDYDNUSA-N 302.418 2.893 30 1 DFEF C/C(=N\N/C(N)=N\C(=O)/C=C/c1ccccc1)c1ccc(F)cc1 49034563 RBIWXJOZWHZRFZ-QBJCQPOYSA-N 324.359 2.694 30 1 DFEF C=CCc1ccc(O)c(-c2cc([C@@H](O)[C@@H](C)O)ccc2O)c1 95605909 PCEGAFMZBXEUGY-ZMZPIMSZSA-N 300.354 2.908 30 1 DFEF Cc1cc(C#Cc2nc3ccc(CCO)cc3[nH]2)ccc1[N+](=O)[O-] 587261916 KDMCFXGTVUUSFG-UHFFFAOYSA-N 321.336 2.714 30 1 DFEF Cc1ccc(S(=O)(=O)/N=C(\O)N2CCCC(C)(C)C2)cc1 495780 RHYZGUNIISSACU-UHFFFAOYSA-N 310.419 2.720 30 3 DFEF O=C(/C=C(O)/C=C/c1ccc(CO)o1)/C=C/c1ccc(CO)o1 101051409 CRMLUJPBJQFEOY-QURVRLOFSA-N 316.309 2.595 30 1 DFEF CCN(CC)CC#CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1 29416875 BYCNMTKGLUWHIK-AWEZNQCLSA-N 323.820 2.996 30 1 DFEF C=CCc1cc(CCC#N)ccc1C#C[C@]1(O)CN2CCC1CC2 27707048 DVOTYBFGPKGZAC-NRFANRHFSA-N 320.436 2.679 30 1 DFEF Cc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O 73196596 UAIZSURQTZCTIV-UHFFFAOYSA-N 301.729 2.907 30 1 DFEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 70454940 WKDIZCSRKTURDM-YGNOGLJPSA-N 314.381 2.941 30 1 DFEF biogenic,in-vitro C=CCNC(=S)n1nc(-c2cccc(F)c2)cc1OCC 587872543 MSWJXXGZQXUJAA-UHFFFAOYSA-N 305.378 2.997 30 1 DFEF CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(C#N)cc1 13446302 YZFUGRMMNLCANV-GOSISDBHSA-N 313.445 2.680 30 1 DFEF Sc1nnc(-c2cnccn2)n1/N=C/C=C/c1ccccc1 103226586 IAFRVIRFUCWTRJ-FLGOTCTISA-N 308.370 2.571 30 1 DFEF CCCOc1cc(C#Cc2ccc(CCNC(C)=O)cc2)ccn1 113409660 KPMWVEPONSGHHF-UHFFFAOYSA-N 322.408 2.949 30 1 DFEF CNC(=O)/C(=N/OC)c1ccccc1COc1ccccc1F 103192629 PDZQMFVCGHSBCH-CAPFRKAQSA-N 316.332 2.501 30 1 DFEF C=C(C(=O)OC)[C@H]1CC2=C(C)C(=O)C=C[C@]2(C)C[C@H]1OC(C)=O 238747597 KSMLAQFAYAMNQE-MZMPZRCHSA-N 318.369 2.519 30 1 DFEF Cc1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1 587261512 CNHKUTWLIYEPBN-UHFFFAOYSA-N 323.308 2.928 30 1 DFEF N#Cc1c(Nc2ccccc2)c(F)c2nc(N)nc(N)c2c1F 58538143 RBOMGQFJJCTVAR-UHFFFAOYSA-N 312.283 2.688 30 1 DFEF CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C=C[C@@]3(C)[C@@]1(C)[C@@]21CO1 2356728501 LRZPVTZOUNOLKP-OUPALVCYSA-N 316.397 2.943 30 1 DFEF O=C(CS)Nc1cc(-c2cccc(C(F)(F)F)c2)n[nH]1 40423732 QJMRYIHEVLIVKO-UHFFFAOYSA-N 301.293 2.964 30 1 DFEF CCn1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1C#N 587432666 YUSPKXYWYPUOEY-RDTXWAMCSA-N 308.337 2.877 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(CO)c(OC)c1 587909131 KAWGFNWAIKSQNX-UHFFFAOYSA-N 303.745 2.644 30 1 DFEF CCC[C@@H](NC(=O)[C@@H](CS)[C@@H](C)c1ccccc1)C(=O)O 26021870 UAHIFNHZNXTJOL-FPMFFAJLSA-N 309.431 2.706 30 1 DFEF Cc1ccccc1C#C[C@@H]1C[C@H](CN2CCCCC2)C(=O)N1C 38248024 DREIFUDPVGZIMM-RTBURBONSA-N 310.441 2.679 30 1 DFEF COc1ccccc1C1=C(NC(C)=O)C(=O)c2ccccc2C1=O 40915447 XQZBKYJJMPZNCY-UHFFFAOYSA-N 321.332 2.622 30 1 DFEF COc1ccc(-c2cc(C[C@H]3CO3)ccc2O)cc1C[C@@H]1CO1 84618490 RZSVCGNVOPKXEE-JKSUJKDBSA-N 312.365 2.950 30 1 DFEF C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)CC(=O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 238738379 HVRVTAYCDRHBBW-FCCTUVBSSA-N 318.413 2.800 30 1 DFEF CCn1nc(C)c(C#Cc2cc(Cl)ccc2OC)c1C(=O)O 587903009 UTNCADWBONFKEE-UHFFFAOYSA-N 318.760 2.971 30 1 DFEF COC1=C[C@](C)(O)c2c(c(OC)c3occ(C)c3c2C)C1=O 13301506 ZSZNQNMKQOVZAE-KRWDZBQOSA-N 302.326 2.992 30 1 DFEF biogenic O=C1CS/C(=N\c2ccccc2O)N1c1ccccc1O 17293486 ZGBVTXZALFKVND-NXVVXOECSA-N 300.339 2.865 30 1 DFEF CCOc1ccc(C#Cc2ccc(CCNC(C)=O)nc2)cc1 169706472 PIUIOHCWEKEOLT-UHFFFAOYSA-N 308.381 2.559 30 1 DFEF C=C(CC(C)C)OCC[C@H](O)C=CC=CC#CC#CC=CCO 2356364558 YQTRVQAQAWOBCQ-HXUWFJFHSA-N 314.425 2.982 30 1 DFEF Cc1cccc(-c2cc([C@H]3CCCNC3)c(C#N)c(N)n2)c1O 28363918 UZDSXSGCIUIHMG-LBPRGKRZSA-N 308.385 2.684 30 1 DFEF N#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)C1CC1 95896196 QGESNFILAOJJJU-QYZOEREBSA-N 322.408 2.843 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C#CCO)cc1)O2 587404480 QZISFBCQUUZYIX-SFHVURJKSA-N 307.349 2.628 30 1 DFEF CC(C)[C@H](NC(=O)[C@@H](CS)[C@H](C)c1ccccc1)C(=O)O 13735620 JAAZJNRRIZXSHL-XBFCOCLRSA-N 309.431 2.562 30 1 DFEF CCOc1ccc(/C=N\NC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)cc1 100492985 ZSJAPTMTLGZVLC-VSYDFDCXSA-N 315.442 2.848 30 1 DFEF CCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1 28228473 QZIXJLSOJNMYMO-ICFOKQHNSA-N 320.418 2.947 30 1 DFEF COC(=O)[C@@H](C)n1cc(C#Cc2cc(Cl)ccc2OC)cn1 587908710 AIDKURRIHYIQHZ-LLVKDONJSA-N 318.760 2.679 30 1 DFEF C[C@@]1(C=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353759 MAEFWSQZBRAQCS-WBVHZDCISA-N 300.285 2.848 30 1 DFEF O=P(O)(O)[C@H](S)c1ccc(Br)cc1F 1857750969 KTWFKNZFYVMXFQ-SSDOTTSWSA-N 301.073 2.694 30 1 DFEF COc1cccc(NN/C=C2\C=CC=C(Br)C2=O)c1 13119195 AMYKRNPFBQRMMS-MDZDMXLPSA-N 321.174 2.913 30 3 DFEF CN(C)CC#C[C@@H](CO)[C@](O)(c1ccccc1)C1CCCCC1 13825209 JYAAXKZKEVIAIV-PMACEKPBSA-N 315.457 2.628 30 1 DFEF C=CCOc1ccccc1/C(C)=N/OC[C@H](O)CNC(C)(C)C 169330711 BIKWGJDFJITTTP-NPQOUYBPSA-N 320.433 2.741 30 1 DFEF COc1ccccc1NC(=S)N/N=C/c1cccc(C)n1 6491339 NPLDVFDLXXEHQN-MHWRWJLKSA-N 300.387 2.719 30 1 DFEF C[C@]12CC[C@H](C3CCCCC3)C[C@@]1(O)CC[C@@H]2/C=N/N=C(N)N 13471892 YFGZMTFYJPDWLG-PBRZRILUSA-N 320.481 2.773 30 1 DFEF COc1ccc(/C(COc2cccc3ccc(=O)[nH]c23)=N/O)cc1 28867783 JJQGCKXMBISXST-HMMYKYKNSA-N 324.336 2.794 30 1 DFEF COC(=O)c1cc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2cn1 587189364 BCCITEFQDAGOMG-JTQLQIEISA-N 322.324 2.756 30 1 DFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=CCCC1=O 587891340 ZCJQKVVCZHUKNA-UHFFFAOYSA-N 322.191 2.945 30 1 DFEF N#Cc1cccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)c1 1857549339 NVFRKEZIUNABRS-CHHVJCJISA-N 303.273 2.719 30 1 DFEF Cn1cc(-c2ccc3c(c2)CC/C3=N/O)c(-c2ccncn2)n1 100411300 YMOGVUCSZFMKPA-QNGOZBTKSA-N 305.341 2.669 30 1 DFEF C=CCNC(=O)[C@H](CCCC)N(C(=O)c1cccnc1)C1CC1 28952923 BYHWRCFIMWLEQC-INIZCTEOSA-N 315.417 2.547 30 1 DFEF C[C@H]1CC[C@@H](O)C(C)(C)[C@@]12Cc1cc(C(=O)O)cc(C#N)c1O2 40767067 MBVKNGHHYKRLFK-DGVXXNCNSA-N 315.369 2.747 30 1 DFEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C=CO[C@H]1C 587476416 CCVDZHHJQWIXGO-BTDLBPIBSA-N 302.326 2.550 30 1 DFEF COc1cc2c3c(c1)O[C@](CC#N)(c1cc(C)on1)[C@@H](C2)C3=O 587436155 MQFITSIVNFKUOR-SJCJKPOMSA-N 310.309 2.548 30 1 DFEF Cc1cc(-c2ccccc2)nc(NN/C=C2\C=CC(=O)C=C2O)n1 13124325 NUKVDFMVIYMNRQ-SDNWHVSQSA-N 320.352 2.833 30 3 DFEF COc1ccc(C#C/C(C)=C\CO/N=C2/CN3CC[C@@H]2C3)cc1 27712453 GZKRTTMTYORGJF-ZKTXDTQISA-N 310.397 2.701 30 1 DFEF Cc1ccc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 40973907 WZVOMNGKUQHJLC-VAWYXSNFSA-N 320.348 2.620 30 1 DFEF C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@H]1[C@H](CC)CCCC 473247440 CYIUHMSHHVOLDO-NFAWXSAZSA-N 311.447 2.669 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(N(C)N)ccc1C#N 587901643 LVCZOKROOYWSSI-UHFFFAOYSA-N 311.772 2.930 30 1 DFEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccccn1)[C@@H](C2)C3=O 587436101 NHXWBWBULZIGJP-UGSOOPFHSA-N 306.321 2.647 30 1 DFEF O/N=C1\c2ccccc2-c2ccc(OCCN3CCOCC3)cc21 100840783 KIYRGOXMXMRDNI-FMQUCBEESA-N 324.380 2.605 30 1 DFEF C=CC[C@@]12OC[C@H]3C[C@H](C[C@@H]4C(=O)c5ccccc5O[C@]431)C2=O 101152130 ZZDPKFBTCCLAGH-WCMOBSJKSA-N 310.349 2.571 30 1 DFEF CC1=C(C(=O)c2ccco2)[C@@H](c2cccc(O)c2)NC(=S)N1 28827184 LJQHUQVKXAIUJA-CQSZACIVSA-N 314.366 2.661 30 1 DFEF COc1ccc2c(c1)Cc1c-2nc(N)c(C#N)c1[C@H]1CCOC1 71754392 NBVAQQHJTKTUIU-JTQLQIEISA-N 307.353 2.619 30 1 DFEF COc1cc(/C=C2\Cc3cc(OC)c(O)cc3C2=O)ccc1O 95575007 LNWZLTYULSBOIG-LFYBBSHMSA-N 312.321 2.937 30 1 DFEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](O)[C@@H]2CO1 105576308 CDNUINONZTWWCE-ODWUICSLSA-N 318.413 2.686 30 1 DFEF CC[C@@H](C(=O)O)n1cc(C#Cc2cc(Cl)ccc2OC)cn1 587908913 FDMJSAACYNROSS-AWEZNQCLSA-N 318.760 2.981 30 1 DFEF COC(=O)c1ncc(C#Cc2cc(Cl)ccc2OC)cc1O 587909621 XDQZRYOQIMNJEG-UHFFFAOYSA-N 317.728 2.636 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1CO 587899568 ADWSSTRXKNEQMK-UHFFFAOYSA-N 316.740 2.939 30 1 DFEF CCC#C[C@]1(C(C)C)NS(=O)(=O)Nc2ccc(Cl)cc21 5964741 BXJFUCRMTALKRB-CQSZACIVSA-N 312.822 2.865 30 1 DFEF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2O 28569826 IRNLFVXNWANNEL-KRIFKMFISA-N 304.430 2.850 30 1 DFEF CC(C)C[C@H](C(=O)NO)C(=O)N(C)CCCCc1ccccc1 35275533 OWZYNHCXLDNSHU-MRXNPFEDSA-N 320.433 2.635 30 1 DFEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCC2)[C@@H](CO)N1C(=O)C1CC1 95668321 LJIRMOQOLQLTLK-IPMKNSEASA-N 322.408 2.843 30 1 DFEF N#Cc1ccc2nc([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)[nH]c2c1 587270576 NUICEMBCUVSGKL-ZDUSSCGKSA-N 307.313 2.585 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(SC)nc1O 587919360 LSULLCIVTZUGAK-UHFFFAOYSA-N 306.774 2.966 30 1 DFEF C#Cc1c(C)c(O)cc2c1C=C[C@H]1C(C)(C)[C@@H](O)[C@@H](O)C[C@]21C 2356601330 SOKDIMIWMIJZCJ-CGBFIWBNSA-N 312.409 2.734 30 1 DFEF C/C(=N\NC(N)=S)[C@@H](C)Oc1cccc(Cl)c1Cl 103257711 MQRVGCPATLEVMM-LHGJSEJASA-N 306.218 2.970 30 1 DFEF CSCCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 72118835 SRWBHXXIZXYGPJ-UHFFFAOYSA-N 303.412 2.764 30 1 DFEF COC(OC)c1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C 15159529 CSZOTAFCEXQHFR-UHFFFAOYSA-N 300.310 2.865 30 1 DFEF biogenic CC=C[C@H]1c2c(C)c(O)c(C)c(O)c2C(=O)C[C@]12OC=CC2=O 2356348959 NLJDNGQKENUVRE-VOJFVSQTSA-N 314.337 2.813 30 1 DFEF O=C(/C=C/c1ccc(C(=O)c2cc3ccccc3[nH]2)cc1)NO 28713143 NEYSDBMEBBZZNO-JXMROGBWSA-N 306.321 2.918 30 1 DFEF C/N=C(/N=C(/Nc1ccc(F)cc1)N1CCOCC1)C(C)C 29390111 JPYGNFFWDRHPLS-UHFFFAOYSA-N 306.385 2.610 30 1 DFEF C/C(O)=N/c1nc2c(C)cnc(-c3cccc([N+](=O)[O-])c3)n2n1 28241266 BTCMNWGJEAFHOM-UHFFFAOYSA-N 312.289 2.616 30 1 DFEF Cc1cc(O)c(C(=O)/C=C/c2ccc(N(C)C)s2)c(=O)o1 40918371 WSWVHEGREQNOPI-GQCTYLIASA-N 305.355 2.677 30 1 DFEF CC1(C)C(=O)O[C@@H](O)[C@]2(C)[C@@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@]1(C)O[C@H]31 238739753 JEZFFKVMFCDTRK-NESZMSQGSA-N 320.429 2.878 30 1 DFEF CC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(NC3CC3)nc2)cc1 113414267 DOUDIPSCNUCZOY-ZDUSSCGKSA-N 320.396 2.648 30 1 DFEF C=C[C@]1(CO)C=C2[C@H](O)C[C@@H]3C(=C)C[C@H](O)C[C@@]3(C)[C@H]2CC1 2356574162 PHGNYTAZKMMHLI-QKAVBZAFSA-N 304.430 2.586 30 1 DFEF Cc1ccc(CN/C(=N\O)c2cccnc2OCC(C)C)o1 72186180 DTYMHPOTUPHBCV-UHFFFAOYSA-N 303.362 2.943 30 1 DFEF CC/C=C\C/C=C\C=C1/CCC(=O)N1CCCCCN=C(N)N 33954860 FTXPWZSJTRPMIE-PRFKTMKSSA-N 318.465 2.849 30 1 DFEF CCc1ccccc1N/N=C1\C(=O)Nc2ccc(C(=O)O)cc21 144324377 MORAMNRZMOBZDH-UHFFFAOYSA-N 309.325 2.716 30 1 DFEF CC1=CC(=O)[C@H]([C@@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)CC1 963031977 PCQGETFBQRJDFX-ARGWCVDVSA-N 324.424 2.881 30 1 DFEF COc1ccc(C(=O)O/N=C2/CCCC[C@H]2CN(C)C)cc1 5888164 JANUYWWCBKSTIV-HFUDNHEJSA-N 304.390 2.960 30 1 DFEF C/C(=N\N=C1/C=CC=CC1=O)NNc1nc2ccccc2s1 103797171 GKSKHUCUJNOATC-YBFXNURJSA-N 311.370 2.682 30 3 DFEF COC1=C(OC)[C@H](O)C(CC(C)=CCCc2ccoc2)=CC1=O 2356435676 KMCMZKISKQGVJW-MRXNPFEDSA-N 318.369 2.923 30 1 DFEF C=C1[C@H](O)[C@@]23CC[C@]45C(=O)[C@@H]2C[C@H]1C[C@H]3C4=CCC[C@]5(C)C=O 2356857976 SONOJNIOSBMGDY-VBEPYZHTSA-N 312.409 2.834 30 1 DFEF COc1ncnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1 35010604 IKVPFUHKLCDSDC-UHFFFAOYSA-N 311.345 2.840 30 1 DFEF CC(C)C[B@@-]1(O)OCc2cc([C@@H](O)CNC(C)(C)C)ccc2O1 299870865 WZFYFHBOHCIEOC-MAUKXSAKSA-N 322.234 2.604 30 1 DFEF COC(=O)c1onc(C)c1C#Cc1cc(Cl)ccc1OC 587903355 PJBVZTLJWBBVGS-UHFFFAOYSA-N 305.717 2.831 30 1 DFEF CC1=C2[C@H](O)[C@@H]([C@H](C)C(=O)NCC(C)C)CC[C@@]2(C)C=CC1=O 17189358 LSLXPIOSZILQSX-SAYTVZCPSA-N 319.445 2.627 30 1 DFEF CC(=O)OC[C@@]1(c2ccc(C)cc2OC(=O)CC(C)C)CO1 238769118 BNIADVUHYGCPMW-KRWDZBQOSA-N 306.358 2.735 30 1 DFEF N#Cc1ccc(OCc2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1 587190344 KHVNKCNUIBHTQR-UHFFFAOYSA-N 311.272 2.851 30 1 DFEF CN(C(=O)C(F)(F)F)[C@@H](C#CCN1CCCC1)c1ccccc1 13448138 CTPZAQGPYTYXAV-HNNXBMFYSA-N 324.346 2.848 30 1 DFEF N#Cc1ncn(-c2ccc(O)cc2)c1/N=C/c1ccc(O)c(O)c1 169350305 KNVQFNSKYVYIBQ-DJKKODMXSA-N 320.308 2.611 30 1 DFEF CCNc1nc(C#Cc2ccc(Cl)s2)[nH]c2ncnc1-2 1857621089 GPLHQFUOPNMCLL-UHFFFAOYSA-N 303.778 2.851 30 1 DFEF CC1=C(C(=O)c2ccco2)[C@H](c2cccc(O)c2)NC(=S)N1 28827185 LJQHUQVKXAIUJA-AWEZNQCLSA-N 314.366 2.661 30 1 DFEF O=c1c(/C=N/[C@H](CO)Cc2ccccc2)coc2ccccc12 40943018 AIQCUYPZHIPBIH-YODDIOPGSA-N 307.349 2.816 30 1 DFEF Cc1ccc(C(=O)/C=C/c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 587968640 VXRDXOHRVMPDLJ-VOTSOKGWSA-N 313.748 2.575 30 1 DFEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ncc1N 587910814 UJBMTVWDVREDSD-UHFFFAOYSA-N 316.744 2.512 30 1 DFEF CC(C)(C)NC[C@@H](O)CO/N=C\c1cccc2ccccc12 169331959 ODOAOSZRTMMTSM-IWEBCOIVSA-N 300.402 2.939 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(-n2ccnc2)nc1 587908269 PEWFBDWCFIXDAA-UHFFFAOYSA-N 310.744 2.724 30 1 DFEF N#Cc1cc(Cl)c2[nH]c(-c3nc(Cl)cnc3N)nc2c1 587086027 CEJCAMDAQGAWIS-UHFFFAOYSA-N 305.128 2.781 30 1 DFEF C(#Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1 587953366 JBGHOQREVDLTGG-UHFFFAOYSA-N 317.392 2.795 30 1 DFEF O=C(NO)c1ccc(C(=O)Nc2cccc3cccnc23)cc1 1772613297 QFBRWNAYPLCWQB-UHFFFAOYSA-N 307.309 2.606 30 1 DFEF CC1(C)OC(/C=C/COc2ccc3ccc(=O)oc3c2)=CC1=O 13819826 BAELQMYRLYWOLC-ONEGZZNKSA-N 312.321 2.990 30 1 DFEF CC(C)[C@H](NC(=O)[C@@H](CS)[C@@H](C)c1ccccc1)C(=O)O 13735614 JAAZJNRRIZXSHL-UBHSHLNASA-N 309.431 2.562 30 1 DFEF C#C[C@]1(O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@@](O)(C#C)[C@@]4(C)CC[C@@H]3[C@H]2C1 29481891 BSPAFVDFUSGBNP-FJCZRMHDSA-N 312.453 2.978 30 1 DFEF CCCCCCC[C@H](O)C[C@@H](O)Cc1cc(O)c(C)c(=O)o1 2356748583 JGWPHSGDXRADJG-UONOGXRCSA-N 312.406 2.669 30 1 DFEF C=C1CC[C@@H]2CCC(=O)[C@@](O)([C@@H](O)C/C(C)=C/C(=O)C1)C2(C)C 40379694 BGLFCTUQGKZUGQ-WFHDAKLFSA-N 320.429 2.729 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](N)CC(=O)O)o1 587912788 YKWAWAHINXRWJX-CYBMUJFWSA-N 319.744 2.816 30 1 DFEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)C2)N1 587824151 UVHQUYKUMUPZJG-RMLUDKJBSA-N 310.166 2.847 30 1 DFEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@H](OC)O[C@@H](OC)[C@@]3(C)C[C@H]12 5735879 UPIJOMSSTFKALE-WZGUIHEFSA-N 310.390 2.502 30 1 DFEF Cc1ccc(CN2C(=O)[C@H]([C@@H](C#N)C(=O)O)c3ccccc32)cc1 13494104 CBKGKRSEMOYUPU-WBVHZDCISA-N 320.348 2.850 30 1 DFEF C=C(C)[C@H](Cc1c(OC)ccc2ccc(=O)oc12)OC(C)=O 2356610699 UZNCIJYMKXICFF-HNNXBMFYSA-N 302.326 2.852 30 1 DFEF N#Cc1cccc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)c1 1911581326 RDFONYBBJNORFN-SNAWJCMRSA-N 310.265 2.774 30 1 DFEF Cc1cc(C#Cc2nc3ccc(C(=O)O)cc3[nH]2)ccc1[N+](=O)[O-] 587261436 BMLQVHDYUPPTJD-UHFFFAOYSA-N 321.292 2.878 30 1 DFEF CC[C@H](C)/C=C(C)\C=C\C1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@H]2CO1 6412262 CDNUINONZTWWCE-NVIWBSCSSA-N 318.413 2.686 30 1 DFEF COc1ccc(C#C/C(C)=C/CO/N=C2/CN3CC[C@@H]2C3)cc1 27718690 GZKRTTMTYORGJF-WYNRXIQUSA-N 310.397 2.701 30 1 DFEF CC(C)CCCN1C(=O)[C@H](CC(=O)NO)Sc2ccccc21 29253858 JRVGHEGQBXYFBY-AWEZNQCLSA-N 322.430 2.826 30 1 DFEF CCN(CC)CCSc1ccc(/C=C/C(=O)NO)cc1NC 118759093 KGKCXUYBOHEQQX-VQHVLOKHSA-N 323.462 2.681 30 1 DFEF CCn1cc([N+](=O)[O-])c(C(=O)c2coc3cc(C#N)ccc23)n1 587277719 DLUVMKFLEFXQLC-UHFFFAOYSA-N 310.269 2.660 30 1 DFEF COC(=O)c1cnc(CC#Cc2cc(Cl)ccc2OC)cn1 587898836 SCPRITLIUIKDHQ-UHFFFAOYSA-N 316.744 2.519 30 1 DFEF COC(=O)c1ccnc2[nH]c([C@@H](C)Oc3ccc(C#N)cc3)nc12 587192015 VVTSRWACLUIHHA-SNVBAGLBSA-N 322.324 2.756 30 1 DFEF Cc1ncc([N+](=O)[O-])n1Cc1nc2cc(C#N)cc(Cl)c2[nH]1 587273685 KGLZIUUXJUKNNC-UHFFFAOYSA-N 316.708 2.549 30 1 DFEF COc1ccc(Cl)cc1C#Cc1nc(C(=O)O)ccc1F 587916974 VBCAZOSWZWQKAQ-UHFFFAOYSA-N 305.692 2.981 30 1 DFEF COc1ccc2c(c1)CC[C@@](N)(c1nc3cccc(C#N)c3[nH]1)C2 587247613 UYKNHAUREZPZEA-IBGZPJMESA-N 318.380 2.786 30 1 DFEF CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(C)=O)CO2 13588329 WJWIELMYRJKFLK-WJQMWINMSA-N 324.417 2.626 30 1 DFEF N#Cc1cccc(Oc2nccc(-c3cnn4ncccc34)n2)c1 1857586958 UKUKBEKJJLIXTP-UHFFFAOYSA-N 314.308 2.850 30 1 DFEF COc1ccc(/C=N/N2CCOCC2)cc1OC1CCCC1 3994598 GHGFTLOVVTXFHN-QGOAFFKASA-N 304.390 2.683 30 1 DFEF C/N=C1/CCc2c1n(C)c1cc(Cl)c(OC(=O)NC)cc21 100955509 YTHOQVFHGJGIEH-BOPFTXTBSA-N 305.765 2.915 30 1 DFEF CC(C)(C)NC(=O)[C@@]1(C)OC(O)=C(CCc2ccccc2)C1=O 100865562 VYZNRXORPKTBLT-SFHVURJKSA-N 317.385 2.662 30 1 DFEF O=C(NCCCC/N=C/c1ccccc1O)c1ccccc1O 45348552 XGJXXDYWNPHRHJ-CPNJWEJPSA-N 312.369 2.727 30 1 DFEF C=C[C@@]12C[N+](C)([O-])[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1 85510842 OISZCFMVBRTVHR-MKNJBKAASA-N 322.408 2.948 30 1 DFEF biogenic,in-vitro OC[C@@H](O)C#CC#CCCCCCCC#C/C=C/Br 13379577 VNGBJHIEIWROOZ-GRNBYLDVSA-N 323.230 2.599 30 1 DFEF CC(C)C[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O 13735629 ZMDNTXJUQVHZCU-CFVMTHIKSA-N 323.458 2.952 30 1 DFEF C=C[C@@H](C)n1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21 169320904 BDBCEQWHMBTDSX-LLVKDONJSA-N 309.325 2.663 30 1 DFEF CC1=C2C=C3C(=O)c4cc(O)ccc4C(=O)[C@]3(O)C(C)=C2CC1 38539144 LDRJNHRRFNKXLV-IBGZPJMESA-N 308.333 2.869 30 1 DFEF O=C(CCCCCNC(=O)CCCCc1ccccc1)NO 40934358 LWQGMKNPLHQRFS-UHFFFAOYSA-N 306.406 2.581 30 1 DFEF CC[C@@H](Oc1ccccc1F)c1nc2nc(C#N)c(C#N)nc2[nH]1 587155453 LIYQCWNQHKCVPI-GFCCVEGCSA-N 322.303 2.765 30 1 DFEF Cc1cc(C#Cc2nc3cc4c(cc3[nH]2)OCO4)ccc1[N+](=O)[O-] 587262838 YQRFRMCELMILGD-UHFFFAOYSA-N 321.292 2.908 30 1 DFEF [N-]=[N+]=Nc1ccc(-c2ccc(/C=N/N3CC(=O)NC3=O)o2)cc1 13533350 NGXFSJFFDPPDAW-FRKPEAEDSA-N 310.273 2.774 30 1 DFEF CCOc1nn(-c2ccccc2)c(O)c1/C=N/Cc1cccnc1 101675205 PQAFKZQRZSAVCQ-DEDYPNTBSA-N 322.368 2.991 30 1 DFEF N#Cc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1 73295748 HXRKHGAHRFLNEO-UHFFFAOYSA-N 304.309 2.538 30 1 DFEF COC(=O)CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]31 96085975 NUIVTFDVMXNHQW-URWOFZPHSA-N 304.386 2.659 30 1 DFEF in-vitro C=C(C)[C@@H]1Cc2c(ccc3c2C(=O)c2cc(O)cc(O)c2C3=O)O1 238768668 MHOXPGAFUFQUTG-HNNXBMFYSA-N 322.316 2.753 30 1 DFEF NC(=O)N1CCc2sccc2[C@]12C=CC(=O)c1ccccc12 962719312 WENRTMIVOXDJGL-QGZVFWFLSA-N 310.378 2.681 30 1 DFEF CO[C@H]1C=C(CN2CCCCC2)C(=O)[C@H](c2ccccc2)O1 103191329 JPBRCOLXWZJYFP-AEFFLSMTSA-N 301.386 2.712 30 1 DFEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@]5(C)CCC[C@@]4(OC5=O)[C@H]2CC[C@@]1(O)C3 2356706239 YPMWOUGODTXJSE-UBBVXXKUSA-N 316.397 2.539 30 1 DFEF CSCCCCCCC/C(=N/O)SC[C@@H](N)C(=O)O 62238450 WRJULZYRRYOGJO-RLZNRLDCSA-N 308.469 2.623 30 1 DFEF in-vitro C#Cc1cc2c(cc1OC)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2 63298404 WOTLXQZLXOXMFD-UHFFFAOYSA-N 312.332 2.904 30 1 DFEF C=CCNc1ncc(Br)c(Nc2cc(C)[nH]n2)n1 84740050 SPTHKMNQJXEORK-UHFFFAOYSA-N 309.171 2.612 30 1 DFEF COc1cc2c3c(c1)O[C@](CC#N)([C@H]1CCCOC1)[C@@H](C2)C3=O 587427320 DDTOERUYFBJVRC-XAYKYTGQSA-N 313.353 2.522 30 1 DFEF N#Cc1cc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2cc1C#N 586908170 ZMMLPMSWACYTPQ-FRKPEAEDSA-N 312.288 2.975 30 1 DFEF C[C@H](CCC(=O)O)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H](O)CC3 2356534614 GFKPPJZEOXIRFX-QSUJAYFNSA-N 320.385 2.591 30 1 DFEF CCS(=O)(=O)c1ccccc1-c1nc2cccc(C#N)c2[nH]1 586921508 BEIWVDLQNDHNHJ-UHFFFAOYSA-N 311.366 2.895 30 1 DFEF CCCCCCCCCCCCn1c(N)c(N)c(=O)[nH]c1=O 1552345 ZCJNPUCHLMEPTQ-UHFFFAOYSA-N 310.442 2.622 30 1 DFEF CC(C)CCC(=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N 82064725 BRFJEULARSYCAL-HNNXBMFYSA-N 307.438 2.518 30 1 DFEF C/C(=N/NC(=S)N(C)CCc1ccccc1)c1ccccn1 135950097 ZCTGZDKANRDHNN-RGEXLXHISA-N 312.442 2.855 30 1 DFEF CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 85976126 CNDGPTOBKYTGSG-HNNXBMFYSA-N 307.390 2.865 30 1 DFEF N#Cc1cccc(C(=O)Nc2cncc(Oc3cccnc3)n2)c1 96175615 DLQVIQMKTCLGMF-UHFFFAOYSA-N 317.308 2.788 30 1 DFEF CC[C@H](C)/C=C(C)/C=C\C1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@H]2CO1 238766013 CDNUINONZTWWCE-LXDVGKNZSA-N 318.413 2.686 30 1 DFEF O=C(NCCCCCCS)c1cc(-c2ccccn2)[nH]n1 653713049 VRGLHLDCWONREK-UHFFFAOYSA-N 304.419 2.692 30 1 DFEF N#Cc1ncc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)s1 587022655 UFTVJTKMEILERV-UHFFFAOYSA-N 310.317 2.883 30 1 DFEF C[C@H](CC(=O)/N=C(\N)NCCCc1ccncc1)c1ccccc1 169322664 BZTLHEUBSUYQTK-OAHLLOKOSA-N 324.428 2.639 30 1 DFEF C=CC[C@H](NCCO)c1cn(C(=O)OCC)c2ccccc12 28646675 VNTIAFLYRSKGFF-HNNXBMFYSA-N 302.374 2.845 30 1 DFEF COC1=C/C(=C2/C=C(c3ccccc3Cl)NN2)C(=O)C=C1 104026738 DJFAIRPAEFUFCC-NTCAYCPXSA-N 300.745 2.712 30 3 DFEF Cc1cccc(-c2cc([C@@H]3CCCNC3)c(C#N)c(N)n2)c1O 28363912 UZDSXSGCIUIHMG-GFCCVEGCSA-N 308.385 2.684 30 1 DFEF CCOc1ccc(CC2=C(C)C(=O)C(OC)=C(OC)C2=O)cc1 44201982 BMSWVDIPAXENNX-UHFFFAOYSA-N 316.353 2.601 30 1 DFEF COc1cc(C#N)c(OC)n1-c1cccc(Br)c1N 587936578 WYZOGMKBTGTQPW-UHFFFAOYSA-N 322.162 2.711 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NO)s1 587920602 ITGPICBANSGTQF-UHFFFAOYSA-N 307.758 2.929 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nc(N)n[nH]1 587903006 UMXYCKVLPGWIKR-UHFFFAOYSA-N 324.771 3.116 30 1 DFEF C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)[C@H](O)CC[C@@]3(O)[C@@H]2CC1 2356334175 AURMIPBPIOKVRR-VLDUQVBPSA-N 302.414 2.936 30 1 DFEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1 113412031 LFPYEGHNZUSSAD-OAHLLOKOSA-N 322.408 2.947 30 1 DFEF C=C(C)CO[C@@H]1CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587441219 FLHKIGXMFLEUDD-DDUZABMNSA-N 300.354 2.937 30 1 DFEF COC(=O)c1cc(Cl)c2[nH]c(-c3cnc(C#N)s3)nc2c1 587021971 UEHHHIBGFOYNLA-UHFFFAOYSA-N 318.745 2.998 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(C=O)n1 587910751 QTIHSCTXANAXNX-UHFFFAOYSA-N 301.729 2.965 30 1 DFEF CCOC(=O)N1[C@H]2CC[C@@H]1C[C@@](O)(C#Cc1cccc(C)c1)C2 102220848 YPSXMRXGWLRDPT-DZFIZOCASA-N 313.397 2.861 30 1 DFEF N#Cc1ccc(-c2ccc(OCCCN3CCNCC3)cc2)cc1 22941185 WQTAFNUFMGEGDM-UHFFFAOYSA-N 321.424 2.899 30 1 DFEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C[C@@H](O)[C@@]2(C)C(=O)CC[C@@H]12 2356779925 ZHWCPUFUYVTHSO-DNRBAQKOSA-N 300.398 2.834 30 1 DFEF O=[N+]([O-])c1ccc(NC[C@@H](O)CON=C(C2CC2)C2CC2)cc1 11422343 OLEJEALYPUAWNW-OAHLLOKOSA-N 319.361 2.560 30 1 DFEF COCCN1C(=O)N(C)[C@@H](c2ccccc2)C(C(C)=O)=C1C 13816624 NZFBEOHHYZYDGW-INIZCTEOSA-N 302.374 2.605 30 3 DFEF COCCCn1cc(C#Cc2cc(Cl)ccc2OC)cn1 587909451 SAJFGCIFPXZTGD-UHFFFAOYSA-N 304.777 2.981 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cnc1O 587903210 MXKHCOQEUBXXAU-UHFFFAOYSA-N 304.689 2.757 30 1 DFEF O=C1CSC(=S)N1/N=C/c1cccc(C(F)(F)F)c1 3228296 XVENJMBRETXAEB-PJQLUOCWSA-N 304.318 2.900 30 3 DFEF C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@]35CCC(=O)C=C45)[C@H]1CC[C@@H]2O 2356312845 JGXKJMMMNKXSBZ-GDHWNJEZSA-N 302.414 2.868 30 1 DFEF CCOC(=O)C(/C=N/c1cc(C)ccc1[N+](=O)[O-])=C(\O)OCC 102435874 ZWEULDMRQRWEOD-CBYOLGTLSA-N 322.317 2.975 30 1 DFEF O=[N+]([O-])C/C(=N/CCCn1ccnc1)Nc1ccc(Cl)cc1 45254054 HTJCDLVDLZVYCV-UHFFFAOYSA-N 321.768 2.714 30 1 DFEF C=C1CC[C@H](OCC(C)C)[C@]2(C)C[C@H](O)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12 238785237 JNONTCCZBBVNFN-WEVKLEIESA-N 320.429 2.863 30 1 DFEF C=CCN1C(=O)S[C@H](Cc2nc3ccc(CC)cc3[nH]2)C1=O 587038102 CSHGAEDSDIFBOO-CYBMUJFWSA-N 315.398 2.918 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C#N)cc2nnn(C)c12 587911585 LGIRARGPRNBDEA-UHFFFAOYSA-N 322.755 2.902 30 1 DFEF COC(=O)c1ccnc2[nH]c(/C=C\C(=O)c3ccc(C)cc3)nc12 587965086 GTMGLQMONLLVAH-FPLPWBNLSA-N 321.336 2.949 30 1 DFEF CS(=O)(=O)c1ccc2[nH]c(-c3cccc(C#N)c3)c(C#N)c2c1 587650302 JDKAATZZXLFOJB-UHFFFAOYSA-N 321.361 2.982 30 1 DFEF CCn1cc(C(=O)N(C)O)c(=O)c2ccc(-c3ccncc3)cc21 5848268 FNFSVALNIIFHCV-UHFFFAOYSA-N 323.352 2.545 30 1 DFEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43CO)[C@H]1CCC2=O 1857565066 ARFAFOAPBXHFTC-QYESJMSASA-N 300.398 2.836 30 1 DFEF CC(=O)O/N=C1C(=C2\C(=O)Nc3ccccc32)\Nc2ccccc2\1 101142942 PWRDVDUSIBULQB-VGVGFMIESA-N 319.320 2.743 30 1 DFEF in-vivo C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@H]2O 255279838 XBDIPICFPCBNBB-PHFHYRSDSA-N 302.414 2.626 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(C(N)=O)c1 587909135 KEDAAVRHYFFLEX-UHFFFAOYSA-N 321.163 2.896 30 1 DFEF CNC(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)n1 587910632 KZFQWWMWRUWBNU-UHFFFAOYSA-N 300.745 2.503 30 1 DFEF C/C(=C\[C@H](C)/C=C/C(=O)NO)C(=O)c1ccc(N(C)C)cc1 169685744 ALCVRKZFLFWUAZ-LSSUCPAZSA-N 302.374 2.579 30 1 DFEF CCCCCC[C@H]1CN[C@H]2C=C/C(=C\C=C\C(=O)O)[C@]23O[C@H]13 1857590217 IVHGKKQKWPIHDE-UXIJTIJKSA-N 303.402 2.819 30 1 DFEF COc1cc(O)c2c(c1O)CC(C)=CCC[C@@]1(C)O[C@H]1C2=O 2356561815 GZXQQAXUUCDUEA-DLBZAZTESA-N 304.342 2.729 30 1 DFEF CCCCCCCCCCCC[C@H](O)/C=C/[C@@H](O)[C@@H](N)CO 96095123 LUZYTSCABOWJAC-YUDUXVMTSA-N 315.498 2.895 30 1 DFEF in-vitro COC(=O)c1ncc(C#Cc2cc(Cl)ccc2OC)cc1N 587909563 URQFDEQMIRBANQ-UHFFFAOYSA-N 316.744 2.512 30 1 DFEF CC1=CC(=O)C[C@@](C)(C(F)(F)F)[C@@]1(O)/C=C/C(C)=C\C(=O)O 26672024 YTKWREVWVRILSP-IMHLUAFJSA-N 318.291 2.792 30 1 DFEF CNC(=O)c1cc2c(C#Cc3ccccc3F)nc(C)cn2c1 29125238 QWZXDIZCVDEPIR-UHFFFAOYSA-N 307.328 2.541 30 1 DFEF COc1ccc(/C=C/C=C/C(=O)C(=O)NCCC(C)C)cc1 238740450 FIQOVMJCUYWNBO-YDFGWWAZSA-N 301.386 2.996 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(CO)nc2c1 587910291 UGIGGKBWNYUAMD-UHFFFAOYSA-N 313.744 2.512 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cn([C@@H](C)C(=O)O)nc1C 587908996 HDJDSVDJBCURKA-NSHDSACASA-N 318.760 2.899 30 1 DFEF COc1nc(OC)nc(Sc2cccc(Cl)c2C#N)n1 1857569828 XNEUMLNRUOFUKF-UHFFFAOYSA-N 308.750 2.565 30 1 DFEF CCC(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1 1772621555 XKRSHAPBBULDKN-CAPFRKAQSA-N 308.341 2.789 30 1 DFEF CC[C@H](CO)/N=C/C1=C(O)[C@@H](C(=O)c2ccccc2)CCC1=O 101765771 CZBUGKDYZVVMSA-IGUNNGOCSA-N 315.369 2.502 30 1 DFEF N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCC4)CC3)c2c1 584639925 NBRSGUHQFSLZAB-SHTZXODSSA-N 307.401 2.930 30 1 DFEF N#Cc1ncc(-c2nc3cc(Br)cnc3[nH]2)s1 587021864 SFUBRMGAKLLUBM-UHFFFAOYSA-N 306.148 2.716 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc2c1C(=O)C(=O)N2 587911659 ZTDFJSVRPPZUKK-UHFFFAOYSA-N 311.724 2.883 30 1 DFEF CCOC(=O)[C@]1(CC#N)c2c(F)cccc2C[C@@H]2CCCN21 963115720 XKSBZFCATVWMIH-GUYCJALGSA-N 302.349 2.518 30 1 DFEF CC(=O)Nc1cccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c1 1857773413 QLJXPFICGDJTSL-XNTDXEJSSA-N 306.321 2.863 30 1 DFEF C=CCN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc(O)cc1 29545091 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DFEF COC(=O)/C1=C\[C@H](OC(C)=O)C(C)(C)/C=C/C(=O)/C(C)=C/CC1 143594764 CLNDAYOHEVNSFF-WXVZPAPZSA-N 320.385 2.909 30 1 DFEF CC1(C)C(=O)O[C@@H](O)[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]21)[C@@]1(C)O[C@H]31 104373481 JEZFFKVMFCDTRK-OLANLWIPSA-N 320.429 2.878 30 1 DFEF in-man COc1cc(C#CCC[N+]23CCC(CC2)C3)cc(OC)c1OC 58506277 JIILUKCCEAVTGD-UHFFFAOYSA-N 316.421 2.694 30 1 DFEF C=C[C@]1(CO)C=C2[C@@H](CC1)[C@@]1(C)C[C@@H](O)CC(=C)[C@H]1C[C@H]2O 2356574159 PHGNYTAZKMMHLI-DOSMIGLWSA-N 304.430 2.586 30 1 DFEF CC(C)(C)OC(=O)[C@H]1C[C@H](CC#N)CN1C(=O)OC(C)(C)C 2356859723 TYAKBMHYRVYFOQ-NWDGAFQWSA-N 310.394 2.867 30 1 DFEF C=C(C(=O)O)[C@@H]1CC=C2[C@H](OC(C)=O)CC(=O)[C@H](C)[C@@]2(C)C1 238765885 GPKGVPQKVUPOKJ-RGBHZWMGSA-N 306.358 2.511 30 1 DFEF CC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1 3956077 HWVDIOQBXQLDKB-UHFFFAOYSA-N 311.429 2.783 30 1 DFEF COC(=O)[C@]12C=CC(=O)C(O)=C1CC(CC/C=C(\C)CO)=CC2 103237181 DYWUBCAAXVGGJK-CJPFPAEUSA-N 318.369 2.536 30 1 DFEF C[C@@H](NC(=O)Nc1cc2[nH]nc(C#N)c2cn1)c1ccccc1 218620355 WWWFDWPWFOLDQZ-SNVBAGLBSA-N 306.329 2.712 30 1 DFEF C#COc1cc(N2C(=O)[C@@H]3CCCC[C@H]3[C@H]2O)c(F)cc1Cl 299846066 FJTXOUOURYBNKV-IQMDTDKHSA-N 323.751 2.920 30 1 DFEF O=C1/C(=C/c2cccc3c2CCOC3=O)Oc2cc(O)ccc21 299858997 UZDVPXSQQDWVMC-PXNMLYILSA-N 308.289 2.721 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)([C@H]1CCCOC1)O2 587387233 OQIQAUDWYXMGQM-YVEFUNNKSA-N 300.358 2.622 30 1 DFEF O=C1C=C2Oc3cc(O)c(O)cc3C(c3ccccc3)=C2CC1=O 957820247 RMKUOMMPQSVPAR-UHFFFAOYSA-N 320.300 2.718 30 1 DFEF N#C[C@H]1C(=N)N(c2ccccc2)[C@@H](c2ccco2)C1(C#N)C#N 169686634 TYSMKMXCGMYNRK-ZFWWWQNUSA-N 301.309 2.992 30 1 DFEF COC(=O)[C@@]1(CC(C)C)C=C2C(=C(C(C)C)C(=O)[C@@H]2C)CN1 33913680 KOTUBKRFOASNRC-KZULUSFZSA-N 305.418 2.645 30 1 DFEF Cc1ccc(/C=C\c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1F 587146492 NRPPXIGEWFEGGW-PLNGDYQASA-N 304.288 2.714 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2c(=N)[nH]c(=N)[nH]c2c1 587906980 BHAWLLICMYLHHV-UHFFFAOYSA-N 324.771 2.517 30 1 DFEF C#CCOC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587804421 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30 1 DFEF Cc1nc2c(o1)C(=O)c1ccccc1/C2=N/[C@@H]1CCCC[C@H]1N 102918555 DISIGENROCUHKR-GESVEXHLSA-N 309.369 2.635 30 1 DFEF CCOC1=CC(=O)/C(=C2\NNC(C)=C2c2ccccc2OC)C=C1 104028937 VDCZHYKIIIDSOY-RGEXLXHISA-N 324.380 2.847 30 3 DFEF C/C(=N\O)c1ccc2c(c1)[C@@H](N1CCCCC1)[C@H](O)C(C)(C)O2 29336240 DCPURKLEEJEGDX-AKLVUOHOSA-N 318.417 2.944 30 1 DFEF CCNC(=O)c1ccnc(C#Cc2cc(Cl)ccc2OC)c1 587913322 POZZOLJJPWNRAR-UHFFFAOYSA-N 314.772 2.893 30 1 DFEF N#Cc1cc(-c2nc3c(Br)ccnc3[nH]2)ccc1N 587250079 SJJKHFLKVBHOSH-UHFFFAOYSA-N 314.146 2.841 30 1 DFEF C[C@]12C=CC(=O)C=C1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 2356491918 UFJSAIWDELKQEO-OPGKDVISSA-N 300.398 2.834 30 1 DFEF C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1O 95590621 MQWPDQKLLPDSQK-MJWYYFFNSA-N 320.473 2.888 30 1 DFEF CCO/C=C(\C(C)=O)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587401747 XRFVRIZTRFSGPT-VEMDQMBVSA-N 303.358 2.811 30 1 DFEF Cc1oc2c(c1C)S(=O)(=O)[C@@H](C#N)[C@@H](c1ccccc1)N2 1653559 LAANPRKJUKZUFZ-QWHCGFSZSA-N 302.355 2.729 30 1 DFEF C=CCO[C@@H](CCCCCC(=O)NO)C(=O)Nc1ccccc1 28956679 KPKWEJNZWZGOID-HNNXBMFYSA-N 320.389 2.652 30 1 DFEF in-vivo C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 2356635899 OCWSOGOQEGKTAA-HLLBOEOZSA-N 310.401 2.576 30 1 DFEF C=C(C)[C@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(=O)CC(C)(C)O 2356643846 IUNFURJUEQTGOL-IAGOWNOFSA-N 318.369 2.972 30 1 DFEF C=C(C)[C@@H]1CC2=C(O1)N(C)[C@H]1C(OC)=CC(OC)=CC1=C2OC 2356869441 XLZPOXHELGGYBP-GOEBONIOSA-N 317.385 2.852 30 1 DFEF COC1=C(C)C(=O)c2c(C(C)C)cc(O)c(C(=O)O)c2C1=O 139998812 AEQWZEXCJNIZCE-UHFFFAOYSA-N 304.298 2.513 30 1 DFEF N/C(=N/c1ncccn1)Nc1cccc(Cc2ccccc2)n1 45192100 RTNHWGVSLNUMTG-UHFFFAOYSA-N 304.357 2.521 30 1 DFEF C#CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 40915040 KCJGULQJAAMRPK-BTRQGYIVSA-N 313.356 2.512 30 1 DFEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCC2)[C@H](CO)N1C(=O)C1CC1 95668312 LJIRMOQOLQLTLK-QYZOEREBSA-N 322.408 2.843 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(C(N)=O)c(C)c1 587908944 FTJGURJUOLXRKG-UHFFFAOYSA-N 300.745 2.551 30 1 DFEF C=CCc1cc(CCC#N)ccc1C#C[C@@]1(O)CN2CCC1CC2 27707053 DVOTYBFGPKGZAC-OAQYLSRUSA-N 320.436 2.679 30 1 DFEF CCCCCCC#C[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1 169299143 NIKAMBWYHURJTP-KZNAEPCWSA-N 322.401 2.779 30 1 DFEF C#CCN(C)c1nc(OC)c(C#N)c(-c2ccccc2)c1C#N 1857617631 UBEXCZKIUXAFAR-UHFFFAOYSA-N 302.337 2.570 30 1 DFEF CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(F)cc1 103179174 DLOAAWFUQNTYCC-CAPFRKAQSA-N 316.332 2.501 30 1 DFEF C=C(CN1C(=O)O[C@H]2CC[C@@H](C(C)(C)C)C[C@@H]21)S(C)(=O)=O 58482390 KIBUSLBKVADCAE-AGIUHOORSA-N 315.435 2.580 30 1 DFEF CSCC/N=C(/N)Nc1nnc(-c2ccccc2C)s1 28016032 BUFMUCYGCSTWLE-UHFFFAOYSA-N 307.448 2.603 30 1 DFEF CN1CCC[C@@H](c2cc(-c3ccccc3O)nc(N)c2C#N)C1 28369227 WQKHIXZHZZBCAG-GFCCVEGCSA-N 308.385 2.717 30 1 DFEF C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4C(C)(C)[C@@H](O)[C@@H](O)C[C@]43C)(C2)[C@@H]1O 257535316 RSUQJXHMFVYBBS-MGEMJZMHSA-N 320.473 2.888 30 1 DFEF endogenous,in-man CCNC(=O)CCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587230430 JDIGYHISIVUDSH-UHFFFAOYSA-N 310.279 2.522 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(N)c([N+](=O)[O-])c1 587909620 XAYLRYCHNUODSJ-UHFFFAOYSA-N 303.705 2.634 30 1 DFEF COc1ccc2c(c1)[C@]1(C(=O)C=CN(C)[C@H]1C)N(C(C)C)CC2 962091598 OOHLZMVAWQZEFC-IFXJQAMLSA-N 314.429 2.574 30 1 DFEF N#Cc1ccnc2[nH]c(-c3ccc(N4CCNCC4)cc3)cc12 1772619320 NVTWXXPKCOGVMK-UHFFFAOYSA-N 303.369 2.511 30 1 DFEF CC=C[C@H]1c2c(C)c(O)c(C)c(O)c2C(=O)C[C@@]12OC=CC2=O 2356348958 NLJDNGQKENUVRE-BBATYDOGSA-N 314.337 2.813 30 1 DFEF O=C1C=CC(=O)c2c1c(O)c1sc3ccccc3c(=O)c1c2O 26731109 ICSUOAFHNJGBRG-UHFFFAOYSA-N 324.313 2.761 30 1 DFEF N#C/N=C(\N)CCSCc1ccc(CN2CCCCC2)o1 27981767 LKAXIYMIDNAQBU-UHFFFAOYSA-N 306.435 2.727 30 1 DFEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=C(/C=C/CC)C(=O)[C@@]21C 43018942 ROCUAFOIBFZVNJ-BQNLBNDQSA-N 316.397 2.727 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2C1 40872529 CHDDYPARQRCBSM-WGMGUUHVSA-N 324.417 2.615 30 1 DFEF COc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1OC 103191153 BZIWUSANDYRNLN-UUASQNMZSA-N 314.293 2.731 30 1 DFEF O=C1C(Nc2cc(F)cc(F)c2)=C(Cl)C(=O)c2[nH]ncc21 28604216 RJOZPPGJEJEEBT-UHFFFAOYSA-N 309.659 2.629 30 1 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C1=C(C[C@H](C)C1=O)[C@@H](O)[C@]3(C)O)C2(C)C 2356550346 DUFLULHNEVXHJR-ONXRKMQUSA-N 316.441 2.872 30 1 DFEF CNC(=O)Nc1nc2ccc(Oc3cccc(C#N)c3)cc2[nH]1 230503039 FAAXOIJTTQPODW-UHFFFAOYSA-N 307.313 2.978 30 1 DFEF O=CC(C=O)c1ccc(-c2nc3ccccc3[nH]2)cc1[N+](=O)[O-] 587261535 CYNVAYFHCPZRPO-UHFFFAOYSA-N 309.281 2.620 30 1 DFEF N#Cc1cc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2cc1C#N 586901988 JVAPPYMGLOWBLI-RHSMWYFYSA-N 300.321 2.875 30 1 DFEF CCCc1c(O)ccc2c1O[C@@]1(COC(C)=CC1=O)CC2=O 587485807 KATXQWOTWRSBKY-QGZVFWFLSA-N 302.326 2.552 30 1 DFEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(=N)N)cc2[nH]1 587191842 SHGHUPUJIXWPGB-SNVBAGLBSA-N 305.341 2.859 30 1 DFEF CNc1ccc(C#Cc2ccc(OCCOCCO)cc2)cc1 28643721 BNVJHXUNJFCGPM-UHFFFAOYSA-N 311.381 2.516 30 1 DFEF COc1cc(C#N)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1 29050275 FXNBCHXTTZIOEI-OALUTQOASA-N 324.380 2.675 30 1 DFEF in-vitro COC(=O)[C@@H](CCSC)/N=C1\C=C(O)c2ccccc2C1=O 28529647 NOPBLAFYQGSFRM-CDWYDPPVSA-N 319.382 2.518 30 1 DFEF C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@]12O 2356731536 PTBDXTFUXPCGIP-HAYURNKSSA-N 300.398 2.978 30 1 DFEF C=C(CN1C(=O)O[C@@H]2CC[C@H](C(C)(C)C)C[C@@H]21)S(C)(=O)=O 169306177 KIBUSLBKVADCAE-RWMBFGLXSA-N 315.435 2.580 30 1 DFEF O=C1Nc2ccccc2[C@H]1/C=N/c1ccc(-n2cncn2)cc1 169726563 JMHGNBUYCFIALY-VTNJTDAWSA-N 303.325 2.706 30 1 DFEF COc1cc(O)cc(OC)c1C=CC(=O)c1ccc(O)c(O)c1 2356438117 SIULBRQCTCBXFC-UHFFFAOYSA-N 316.309 2.717 30 1 DFEF C#C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(F)c(Cl)c1 2356357604 STFYOMPVCHFGTC-OBJOEFQTSA-N 320.795 2.553 30 1 DFEF C=CCN(C)C[C@H](C(=O)Nc1c(C)cccc1C)N(C)CC=C 84403478 UFASHKQOHOLXIE-QGZVFWFLSA-N 315.461 2.846 30 1 DFEF COc1ccc(Cl)cc1C#C/C=C(/Br)CO 587898630 JYMSYRBAXRFYFG-ONNFQVAWSA-N 301.567 2.971 30 1 DFEF C=C[C@H]1CN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2C[C@@H]1CCO 1772604945 OLPVNUOVLSPTMQ-LXIYXOSZSA-N 312.413 2.977 30 1 DFEF C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@H]1O[C@H]13 2356488804 ANMVLYBUKZRDGA-SAVCMUSFSA-N 306.446 2.740 30 1 DFEF CN1CCc2c(n(CCCCCC(=O)NO)c3ccccc23)C1 115185192 IPGBKSUNOKDFQM-UHFFFAOYSA-N 315.417 2.695 30 1 DFEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)c(OC)c2)c(O)c1 59773684 IBIYLFIHGWIFSB-GQCTYLIASA-N 316.309 2.717 30 1 DFEF CCCCCCCCCC=CC=CC[C@H](O)[C@@H](O)[C@H](N)CO 2356867863 WWXZQFWOWANITM-SQNIBIBYSA-N 313.482 2.671 30 1 DFEF O=C(CS)Nc1cc(-c2ccc(Br)cc2)n[nH]1 40836027 PXVVPBAZRAXZKB-UHFFFAOYSA-N 312.192 2.708 30 1 DFEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)nc1 142369230 GFTXLZRTKZETFM-OAHLLOKOSA-N 322.408 2.947 30 1 DFEF COc1ccc2c(c1)CC[C@](N)(c1nc3cccc(C#N)c3[nH]1)C2 587247614 UYKNHAUREZPZEA-LJQANCHMSA-N 318.380 2.786 30 1 DFEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C 13608988 WMLOLADEYUIUJD-UHFFFAOYSA-N 311.263 2.754 30 1 DFEF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1cccs1 169359553 BQXUWFSQKDGWLS-PWDBFZKVSA-N 313.422 2.682 30 1 DFEF C=C1[C@H](O)[C@]23CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@H]2[C@@H](O)C[C@H]1C3 2356604983 MQWPDQKLLPDSQK-KPNNEZBESA-N 320.473 2.888 30 1 DFEF Cc1nc(C#Cc2cnc(-n3ccc4ccncc43)nc2)cs1 137290784 UEPMPBYFDCSFNM-UHFFFAOYSA-N 317.377 2.980 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(N)c(N)c(C(=O)O)c1 587903388 DXSQVDFSIKVCJH-UHFFFAOYSA-N 316.744 2.611 30 1 DFEF N#Cc1ncc(-c2nc3c(F)cnc(Br)c3[nH]2)s1 587022239 PBLZGQOAJAORHH-UHFFFAOYSA-N 324.138 2.855 30 1 DFEF Cc1cc2c(cc1O)C1(CCC(CC#N)CC1)N[C@H](C(=O)O)C2 963506005 DJVPNOBKWJSMBK-KVIBHRHWSA-N 314.385 2.599 30 1 DFEF N#CCCC(=O)N=C1CCN(c2ccc(Cl)c(Cl)c2)N1 1857535784 NIGZGNNUJPVGFK-UHFFFAOYSA-N 311.172 2.937 30 1 DFEF C#Cc1cccc(OC2=C(Cl)C(=O)c3cccnc3C2=O)c1 1772583296 DPHYWVUHNMDNCR-UHFFFAOYSA-N 309.708 2.971 30 1 DFEF CCCC(=O)[C@H]1C(=NOCC)CC(C)(C)C(C(=O)OC)=C1O 2356842226 MMAWVRUYWFKOQD-GFCCVEGCSA-N 311.378 2.779 30 1 DFEF COc1cc2ncn(-c3cc(O)c(C#N)s3)c2cc1OC 40576782 GOAXFSPVADHMNS-UHFFFAOYSA-N 301.327 2.681 30 1 DFEF CC[C@@H](C)CNc1nc(C#N)nc2c1NCN2C1CCCC1 40845056 NITKXOLMWYKLAV-LLVKDONJSA-N 300.410 2.938 30 1 DFEF CNC1=CC(=O)c2cc(-c3c[nH]c4ccccc34)ncc2C1=O 137857015 WQVVFPYSLGPOOB-UHFFFAOYSA-N 303.321 2.712 30 1 DFEF C[C@@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@@]43CO)[C@H]1CC[C@@H]2O 261177021 VCNZMBLUQMGTAY-LNECXUTDSA-N 304.430 2.852 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1C(N)=O 587916299 GSZAUBSPOJBUNM-UHFFFAOYSA-N 303.720 2.986 30 1 DFEF COc1cc2c3c(c1)O[C@H](c1cccc(C#N)c1O)[C@@H](C2)C3=O 587430515 VBRIFNCRMIVVEZ-SCLBCKFNSA-N 307.305 2.761 30 1 DFEF C=C1CCN(c2ccc(C(=O)NCCC)cc2[N+](=O)[O-])CC1 12509069 UNAZSZATWAKTQE-UHFFFAOYSA-N 303.362 2.891 30 3 DFEF C[C@H]1c2ccccc2C[C@@H]1C(=O)NCCCCCCC(=O)NO 13490045 YQUQVMVGXIACFA-BBRMVZONSA-N 318.417 2.535 30 1 DFEF C=C[C@@]1(C)C=C2CC[C@H]3[C@@](C)(CC[C@@H](O)[C@]3(C)O)[C@@H]2C[C@@H]1O 1857601659 BXCAMHBAYXGWCL-WYBWHWPOSA-N 306.446 2.808 30 1 DFEF N#Cc1c(N)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2 1654824 IJKPNXJNQFXXIB-UHFFFAOYSA-N 300.749 2.794 30 1 DFEF C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)c1ccc(O)cc1C[C@H]3O 3778247 UTFFARAFGUSCPI-FZWBFHRNSA-N 312.409 2.583 30 1 DFEF Cc1[nH]c(=O)c(C#N)c2c1C[C@@H](c1ccc(CN(C)C)cc1)CC2 27181262 JPFGORKRTQDVPL-INIZCTEOSA-N 321.424 2.889 30 1 DFEF O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(F)cc2)o1)NO 40897871 HNJNJIAKOLHXPC-FIFLTTCUSA-N 301.273 2.833 30 1 DFEF N#Cc1cc(-c2nc3cc(Br)cnc3[nH]2)ccc1O 587188876 UPRFRCUDNAMYEM-UHFFFAOYSA-N 315.130 2.965 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn(C[C@H](C)CN)c1 587908986 GQLHTULBAVPLIX-GFCCVEGCSA-N 303.793 2.540 30 1 DFEF C=C[C@@H]1OC(/C=C/c2ccc(Br)cc2)=N[C@H]1CO 28389861 GCUIPMGVKOFNNT-BVAIOKDQSA-N 308.175 2.807 30 1 DFEF CCCCCCC[C@@H](C)C(O)=C1C(=O)N(C)[C@](O)(CC)C1=O 2356582920 CHJNCFCQZIWLTK-PXAZEXFGSA-N 311.422 2.935 30 1 DFEF C=C[C@@H](O)C#CC#CC[C@H](O)[C@H](CCCCCCC)OC(C)=O 85832059 PNELZYLPPYPWTP-QYZOEREBSA-N 320.429 2.583 30 1 DFEF in-man OC[C@@H]1Nc2ccc(C#Cc3cccc(F)c3)cc2[C@H]2NCC[C@H]21 95869343 SXLWFYJTAHUKIN-VDGAXYAQSA-N 322.383 2.663 30 1 DFEF CN(C)Cc1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12 1772611650 LYCCCRFBRDLGGA-UHFFFAOYSA-N 323.396 2.870 30 1 DFEF N#Cc1cccc2c1ncn2-c1ccc(C(=O)NC2CC2)s1 1772628071 BTSBOPUPCYDVAJ-UHFFFAOYSA-N 308.366 2.851 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@@H]2[C@@H](C)O)C1 1772588049 MZBNDPXKMUCHNW-LRZXTXFSSA-N 306.402 2.664 30 1 DFEF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\C#Cc1cccs1 169359552 BQXUWFSQKDGWLS-HJNMRUGESA-N 313.422 2.682 30 1 DFEF CCc1ccc(-n2nc3c(c(C#N)c2=N)CC(C)(C)OC3)cc1 169730340 DSEQPRLRSDRHHG-UHFFFAOYSA-N 308.385 2.637 30 1 DFEF C=C(C)[C@@H](OCC)[C@@H](O)c1c(OC)ccc2ccc(=O)oc12 14611093 IVTGCAJLUCTRJZ-JKSUJKDBSA-N 304.342 2.816 30 1 DFEF biogenic COc1ccc([C@H]2OC3=CC(=O)C=C[C@@]3(OC)[C@@H]2C)cc1OC 29213993 LTWCJAYXXDKCQX-CNOZUTPLSA-N 316.353 2.819 30 1 DFEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](/C=N/N(C)C)N1 587755471 OUKIQWSAQRBFCG-OZQIQIQNSA-N 314.202 2.711 30 1 DFEF COc1ccc(OC)c(/C=C/C(=N/NC(=N)N)c2ccccc2)c1 653774630 YVKLROQBAFZXTE-DWNGWGDQSA-N 324.384 2.604 30 1 DFEF COC(=O)[C@@H]1C(=O)C=C(Nc2cc(C)ccc2OC)C[C@H]1C 27327876 LRTKKUUFOSSRCE-BZNIZROVSA-N 303.358 2.698 30 1 DFEF N#CCCn1c(Cn2c(=O)[nH]c3ccccc32)nc2ccccc21 38142835 ZTFAKWHGYFEXQK-UHFFFAOYSA-N 317.352 2.641 30 1 DFEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 85589102 ZOIPFFUVGMVQGE-CAGQPZPRSA-N 304.430 2.850 30 1 DFEF endogenous,in-man CCCN(CCC)C(=O)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 1857591554 ZVSNJDRAKLCSST-MDZDMXLPSA-N 304.346 2.982 30 1 DFEF CC(=O)c1cc(CC=C(C)CO)c(O)c(C[C@@H]2OC2(C)C)c1 2356478049 QGKOWYUDIIPVQR-INIZCTEOSA-N 304.386 2.796 30 1 DFEF COc1cccc2c1NC(=O)/C2=C1\Nc2ccccc2\C1=N/O 101995363 ODLMBBXORCKKRH-ISNRMDGNSA-N 307.309 2.662 30 1 DFEF CN(C)c1ccc(/C=N\CC[C@]2(O)CCOC(C)(C)C2)cc1 102713379 QPHSRJBKKPFDLL-UZNZLNSGSA-N 304.434 2.882 30 3 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3C(C)=CO[C@H](OC(C)=O)[C@@H]13)[C@]2(C)OC(C)=O 2356565731 JKOBWARQKXFHLR-OOOWVJFSSA-N 320.385 2.960 30 1 DFEF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2O 28569824 IRNLFVXNWANNEL-VROKRIHVSA-N 304.430 2.850 30 1 DFEF O=C(/C=C(\O)c1nc[nH]n1)c1cccn1Cc1ccc(F)cc1 141713719 YWZSBKOZYMDNCK-NVNXTCNLSA-N 312.304 2.575 30 1 DFEF O=C(C[n+]1ccn(Cc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1 15961523 BWPADOCCBNXFAX-UHFFFAOYSA-N 322.344 2.615 30 3 DFEF CC#C[C@@](O)(C(=O)O[C@H]1C[C@@H](C)N(C)C(C)(C)C1)C1CCCC1 17250375 BQMGCDFTZFMGQF-ALKREAHSSA-N 321.461 2.736 30 1 DFEF COC(=O)[C@H]1C[C@H]2CC[C@H]([C@H]1c1cccs1)N2CCC#N 169328673 JHIZUTJSTLWLHX-COMQUAJESA-N 304.415 2.771 30 1 DFEF O=C1C=CC(Cl)=C/C1=C\NOCc1cccc([N+](=O)[O-])c1 4963515 LABBRBWPJPVCTI-DHZHZOJOSA-N 306.705 2.762 30 3 DFEF COC(=O)C1=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2C1=O 26732397 ANUCPXSVBCHUDV-UHFFFAOYSA-N 309.277 2.766 30 1 DFEF O/N=C(\CCN1CCN(c2nccs2)CC1)c1ccccc1 36476202 SZMPQKFRLPKDJE-OBGWFSINSA-N 316.430 2.534 30 1 DFEF C=CCNC(=O)[C@H]1C=C(OC)C(=O)C[C@H](c2ccccc2)[C@H]1C 36381829 JVYDUAQSRZLVCG-KBMXLJTQSA-N 313.397 2.828 30 1 DFEF CC[N+](C)(CC)CC(=O)N1N=C(C)C[C@H]1c1ccccc1OC 653743724 BEYLERFLLLMFBO-INIZCTEOSA-N 318.441 2.831 30 1 DFEF N#Cc1cc(O)cc2c1oc1c(=O)c3c(O)cc(O)cc3oc12 13535743 QEYCREGAQQWASU-UHFFFAOYSA-N 309.233 2.681 30 1 DFEF C[C@H](N=C1C=C(O)c2cccnc2C1=O)[C@H](O)c1ccccc1 1857622642 LIMIJZWHZNGVBU-GTNSWQLSSA-N 308.337 2.740 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C(N)=O)c1 587902010 FFONGOLMAOXRAO-UHFFFAOYSA-N 301.729 2.553 30 1 DFEF Cc1cc(NC2=CC(=O)[C@@H](C(=O)OC(C)(C)C)[C@H](C)C2)no1 21827 VEVOYSFTUUOAQI-OTYXRUKQSA-N 306.362 2.846 30 1 DFEF C#Cc1c(C)c(O)cc2c1CC[C@H]1C(C)(C)[C@H](O)[C@H](O)C[C@]21C 2356424584 WRVSHERAFXPQGB-AJYBTWMASA-N 314.425 2.654 30 1 DFEF C/C(COc1ccccc1)=N\N=C1/NC(=O)[C@H](C(C)C)S1 95577647 WSJNAIFCTFECMM-HNEYUBDGSA-N 305.403 2.685 30 1 DFEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(C#N)[nH]1 587903753 OTCRCHNWQSSOLY-UHFFFAOYSA-N 314.728 2.735 30 1 DFEF COc1ccc(/C=N/NCc2ccc(C(=O)O)cc2)c(OC)c1 1772574727 OYTXSWUDFDKFHQ-YBFXNURJSA-N 314.341 2.526 30 1 DFEF CN(C)CC#CCCC(=O)C(O)(c1ccccc1)c1ccccc1 13825141 BIMHTKAOLKZKFS-UHFFFAOYSA-N 321.420 2.837 30 1 DFEF C=C(C)n1c(=O)n(C(=O)CCC)c2cc(Br)cnc21 1857753471 LUTPDMCXDJCBAV-UHFFFAOYSA-N 324.178 2.891 30 1 DFEF CC(=Nc1ccc(N)cc1)c1c(O)n(C)c2ccccc2c1=O 2356856804 SDMZPDCVYSDNFB-UHFFFAOYSA-N 307.353 2.967 30 1 DFEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)nc1-c1ccccc1 200845796 KZWBOPQGACTASK-UHFFFAOYSA-N 305.293 2.815 30 1 DFEF Cc1cccc(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1 36476171 NHFACONALCKCDS-DYTRJAOYSA-N 324.428 2.781 30 1 DFEF C[S@@](=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1 39316628 QSXNUMYCMJGTKX-NRFANRHFSA-N 302.311 2.996 30 1 DFEF Cc1ccc(-c2c(C#N)n(O)c3cc(F)c(F)cc3[n+]2=O)cc1 377819909 VPLIVMSUUUUJKP-UHFFFAOYSA-N 314.271 2.918 30 1 DFEF N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCCO)cc12 202393929 JUEXCSPDCCIUTP-UHFFFAOYSA-N 322.320 2.571 30 1 DFEF CSc1c(C#N)c(N)n(-c2ccc(Cl)cc2)c(=O)c1C#N 1858358 WIQVVTPNRQBGKC-UHFFFAOYSA-N 316.773 2.538 30 1 DFEF CCCCCCCCCC=CCCC[C@H](O)[C@H](O)[C@H](N)CO 2356378922 CQKNELOTFUSOTP-FGTMMUONSA-N 315.498 2.895 30 1 DFEF O=C(/C=C/C[C@@H]1CC=CC(=O)O1)CCc1ccc2c(c1)OCO2 103254887 VCCQIWRMMKWHTF-BQTXGFLSSA-N 314.337 2.735 30 1 DFEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)OCC 2356588512 XFVRIARRAAMZSG-SRCQZFHVSA-N 308.374 2.855 30 1 DFEF N#Cc1ccc(CN2C[C@H]3C[C@H]2C(=O)Nc2ccccc2O3)cc1 2356729372 CLNJGDYGFALOEM-WBVHZDCISA-N 319.364 2.532 30 1 DFEF CCN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1 96915107 YSHAULCJPNNZNY-ZHACJKMWSA-N 300.358 2.820 30 1 DFEF C(=N/N1CCN(c2ccccc2)CC1)\c1ccc2c(c1)OCO2 299851093 FDFQBSBXVNWNME-CPNJWEJPSA-N 309.369 2.571 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(N)c([N+](=O)[O-])c1C 587909114 JTKSCDUPRLAZMY-UHFFFAOYSA-N 317.732 2.942 30 1 DFEF COc1ccc(/N=C/c2c(N)nn(-c3ccccc3)c2O)cc1 104693737 JGIAODSBCFHMPW-YBFXNURJSA-N 308.341 2.919 30 1 DFEF CC#CC#CC=C1C=C[C@@]2(C[C@@H](OC(=O)CC(C)C)CO2)O1 2356703941 BNSCLXCFIRYOIH-AEFFLSMTSA-N 300.354 2.558 30 1 DFEF C[C@]12C=CC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1C[C@@H](O)[C@@H]2O 253651253 OBKBVYFGWVTJCL-KJKXLFBYSA-N 304.430 2.706 30 3 DFEF COc1cc2c3c(c1)O[C@](CCCC=O)(C1CC1)[C@@H](C2)C3=O 587446085 SVUKSBHEICAIPK-KBXCAEBGSA-N 300.354 2.961 30 1 DFEF O=C1C=CC=C/C1=C\Nn1c(-c2cccs2)n[nH]c1=S 13125357 JZXFJQCIUSEWRO-CMDGGOBGSA-N 302.384 2.792 30 3 DFEF C=C(C)CN(CC)C(=O)CC[C@]1(Cc2ccco2)CCC(=O)N1 14878851 ZBRZRDOFUXFNRJ-SFHVURJKSA-N 318.417 2.676 30 1 DFEF C=C[C@@H]1[C@@]2(C)C=CC(=O)[C@@]1(C)[C@]1(C)O[C@@H]3C(=CC)C(=O)O[C@@H]3[C@H]21 2356505506 GZIJJRCTNVDSSI-MJCDIOHUSA-N 314.381 2.599 30 1 DFEF C=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@]23[C@H](CC1)CC[C@@H]3C(C)(C)O 2356520195 DNOGTRGEAOSCKT-WDDLDYLJSA-N 322.445 2.571 30 1 DFEF CC1(C)C(=O)O[C@H](O)[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@]1(C)O[C@H]31 257452933 JEZFFKVMFCDTRK-WFNMJITNSA-N 320.429 2.878 30 1 DFEF endogenous,in-man COC(=O)c1nc(C#Cc2cc(Cl)ccc2OC)cs1 587921191 WXUVVMJVKMBEDU-UHFFFAOYSA-N 307.758 2.992 30 1 DFEF COC(=O)[C@H](C#N)[C@]1(C)NCCc2c(Cl)cc(Cl)cc21 963120589 KUPHPXUCTKVTHZ-SMDDNHRTSA-N 313.184 2.667 30 1 DFEF CC(=O)O[C@H]1O[C@@H]2OC=C(C(=O)CC=C(C)C)[C@H]3CC[C@H]1[C@H]23 166242371 SMFSQRHRTNMEQB-XIVGLXKZSA-N 306.358 2.714 30 1 DFEF CCNC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]13C[C@H](C=O)C(C(=O)O)=C3C2 2356535060 NBMYGUUOMXQQFL-QQCQHEPOSA-N 305.418 2.638 30 1 DFEF C#CCCc1c(I)cc(C#N)cc1OC 70463399 QWQDQXHBXOAUGB-UHFFFAOYSA-N 311.122 2.737 30 1 DFEF C=CCc1cc(OC)c(OC[C@H](O)C(C)(C)OCC)c(OC)c1 14680162 JATUGVXYGMBZHR-INIZCTEOSA-N 324.417 2.987 30 1 DFEF biogenic COc1ccccc1[C@@H](O)c1nc(/C(O)=N/C(C)C)cs1 82079113 OLBLENQKUAYMQZ-CYBMUJFWSA-N 306.387 2.946 30 3 DFEF OC[C@H]1O[C@@H](C#Cc2ccccc2)C=C[C@@H]1OCc1ccccc1 7992183 NDTLZWYYUXUOQG-PCCBWWKXSA-N 320.388 2.939 30 1 DFEF COc1cc(C)c2c(c1O)C(=O)C(=O)C1=C2O[C@H](C)C1(C)C 2356674406 GWJWAUGUUGLWDQ-MRVPVSSYSA-N 302.326 2.631 30 1 DFEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OCC(C)C)CC(=C)[C@@H]1C[C@H](O)C(=C)[C@H]12 2356738644 XFXXIJNBGUYOSB-ZCVDQKGDSA-N 318.413 2.639 30 1 DFEF Cc1[nH]c(=O)c(Cc2ccc(Br)cc2)cc1C#N 84672166 MDMZTUXXKVRZFL-UHFFFAOYSA-N 303.159 2.908 30 1 DFEF C=C[C@@H]1[C@H](O)OC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]12 238745800 BXERJNYAPMJONE-BQLOHDJJSA-N 324.424 2.854 30 1 DFEF C=C1[C@@H](O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2C[C@H](O)[C@@H]1C3 169313030 LJSYRQSDMJDHAQ-RNAQZQGESA-N 320.473 2.889 30 1 DFEF O=C(CCC1=CCCN(Cc2ccc3ccccc3c2)C1=O)NO 28955276 IVYZJPQRMQMTCP-UHFFFAOYSA-N 324.380 2.784 30 1 DFEF N#C/N=C(\N)CCCOc1cccc(CN2CCCCC2)c1 27981756 LHBFPHJOJGGUHK-UHFFFAOYSA-N 300.406 2.670 30 1 DFEF COc1cc2c3c(c1)O[C@H](c1ccc(N)c(C#N)c1)[C@@H](C2)C3=O 587432476 MLHIWOZLPVBGIQ-SCLBCKFNSA-N 306.321 2.638 30 1 DFEF CCCCCCCCCC#Cc1cccc([C@@H](O)[C@@H](N)CO)n1 1542004 KEJOQXXOTSDIRZ-HKUYNNGSSA-N 318.461 2.927 30 1 DFEF C[C@@H]1C=CC(=O)[C@]2(C)CC[C@@H]3[C@@H]4[C@](C)(CO)CC[C@@]4(CO)C[C@]132 2356325690 QCCMWEYJBJLQPQ-YOHMEIMXSA-N 318.457 2.955 30 1 DFEF C=C1CC[C@H]2CCC(=O)[C@@](O)(C(=O)CC(C)=C[C@@H](O)C1)C2(C)C 2356655593 HZQWADRFALGEMB-YZVOILCLSA-N 320.429 2.729 30 1 DFEF C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(SC)cc1 20503772 OSAKDIODAFVCIJ-YESZJQIVSA-N 300.471 2.842 30 1 DFEF biogenic CC1(C)Oc2ccc(C#N)cc2[C@@H](NCc2ccccc2)[C@H]1O 96892938 SCWHDFQWIPKECK-QZTJIDSGSA-N 308.381 2.921 30 1 DFEF N#Cc1cc(-c2nc3ccnc(Br)c3[nH]2)ccc1N 587249444 LWRJRCDACBYRCF-UHFFFAOYSA-N 314.146 2.841 30 1 DFEF CCOc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1 5845183 WKINTOFXROBLOG-UHFFFAOYSA-N 316.382 2.680 30 1 DFEF C=C1C(=O)C[C@H]2C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@H]3C[C@@H](O)[C@H]1C2(C)C 2356488466 NFQDTLZYFJOBFP-KFRTWTRMSA-N 320.429 2.634 30 1 DFEF N#Cc1ccc(CCC(=O)C[C@H](O)CCc2cccnc2)cc1 71334659 OFUQQAWEYBCFBD-LJQANCHMSA-N 308.381 2.839 30 1 DFEF Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccnc(N)c2)n1 40425242 PGWKGYOSINQMSU-CJLVFECKSA-N 319.368 2.856 30 1 DFEF N#Cc1nc2nc(-c3ccc(OC4CCC4)cc3)nc-2[nH]c1C#N 587951529 NNQHXEXHMNWQSP-UHFFFAOYSA-N 316.324 2.646 30 1 DFEF CC1=CC(=O)/C(=C2/C=C(C(=O)Nc3cccc(C)c3)NN2)C(C)=C1 103740095 OETAIDJCODKGBP-SDXDJHTJSA-N 321.380 2.655 30 3 DFEF N#Cc1c(N)nc2c(c1-c1ccc([N+](=O)[O-])cc1)C(=O)CCC2 28871903 ZCPRTKRYGQKAQU-UHFFFAOYSA-N 308.297 2.630 30 1 DFEF O=C(NCCc1c[nH]c2ccccc12)[C@H]1O[C@@H]1c1ccccc1 14677600 KLLUMVTWHHGASS-MSOLQXFVSA-N 306.365 2.967 30 1 DFEF biogenic Cc1cc(-c2nnc(S)n2/N=C\C=C\c2ccccc2)[nH]n1 4464439 SAGUFNOYZLINCE-FJGPGAONSA-N 310.386 2.813 30 1 DFEF Cc1cc(C#N)ccc1/N=c1\c(O)c(O)\c1=N/[C@H](C)C(C)(C)C 28222095 CJPCYNSRHNJHSS-BSXICZHYSA-N 311.385 2.721 30 1 DFEF COC1=CC(=O)C(C)(C)[C@@]2(O)CCc3cc(C)c(O)cc3C=C12 138467156 LYYKCWBLUXKWEW-LJQANCHMSA-N 314.381 2.901 30 1 DFEF C=CCN1[C@H](CC(C)C)COc2cccc(F)c2S1(=O)=O 96020546 KFAOZCVROLHPAF-GFCCVEGCSA-N 313.394 2.810 30 3 DFEF CCC#C[C@@]1(C(C)C)NS(=O)(=O)Nc2ccc(Cl)cc21 5964736 BXJFUCRMTALKRB-AWEZNQCLSA-N 312.822 2.865 30 1 DFEF COc1ccc(NC(=O)[C@]23C[C@@H]2/C(=N\O)c2ccccc2O3)cc1 101382093 VRGVOWFKLSZRDR-CTAPIGTQSA-N 324.336 2.663 30 1 DFEF in-vitro CCS(=O)(=O)c1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587953782 UEAWACZOKFIGNL-UHFFFAOYSA-N 310.378 2.756 30 1 DFEF Cc1cc2c(cc1F)[C@@]1(C=CC(C(C)C)=CC(=O)[C@H]1O)NCC2 962093672 PNIWYDGUOLUJTK-RTBURBONSA-N 315.388 2.557 30 1 DFEF O=C(/C=C/[C@@H](O)Cc1ccc(O)cc1)CCc1ccc(O)cc1 13378212 MTQJJHUHPBYQBX-TZZQJPOUSA-N 312.365 2.759 30 1 DFEF N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1 14947610 JFHXVIXBGWKRGK-OALUTQOASA-N 319.408 2.738 30 1 DFEF in-vitro C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)C2 2356596001 ASPNMNMQPRGLME-XHACXENLSA-N 304.430 2.850 30 1 DFEF CCCCCCCOc1ccc(C2=N[C@H](C(=O)NO)CO2)cc1 43845669 VPVGYEBGDGZLSV-HNNXBMFYSA-N 320.389 2.687 30 1 DFEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587191543 RDOVJXWHCNGFAL-SECBINFHSA-N 309.285 2.878 30 1 DFEF CCCCCCOc1ccc(/C(C)=N\NC2=NCCN2)cc1 13152472 XJECEHJPTJMFPN-ZHZULCJRSA-N 302.422 2.919 30 1 DFEF COC1=C(O)[C@H]2O[C@@H]2C(CNC(=O)CCCCC=CC(C)C)=C1 2356331328 WMWLURSWELRQLQ-QZTJIDSGSA-N 321.417 2.999 30 1 DFEF N#Cc1cccc(COc2cccc(/C(O)=C/C(=O)C(=O)O)c2)c1 100983586 LFAOSJHFPHXPKJ-SXGWCWSVSA-N 323.304 2.690 30 1 DFEF C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H](O)[C@](C)(CO)[C@@H]1C[C@@H]3O 238737758 ZHAIQJLGKAVXSD-CALFIEGDSA-N 320.473 2.889 30 1 DFEF COCC/N=C(/S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12 253978797 ILRFGNRVUNNMTF-UHFFFAOYSA-N 323.334 2.798 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc2c(C#N)cnn2c1 587912371 FZOAZTHAOZVBLO-UHFFFAOYSA-N 308.728 2.663 30 1 DFEF Cn1cc(C(=O)[C@@H]2C[C@H]2c2ccccc2)cc1/C=C/C(=O)NO 13559564 RLJXQVYXDDGCDN-APPUJDCNSA-N 310.353 2.530 30 1 DFEF CCN(CC)CC#CCCC(=O)[C@@](O)(c1ccccc1)C1CC1 13825137 MUHZKILULQOFOK-HXUWFJFHSA-N 313.441 2.979 30 1 DFEF C=C1CC[C@@H]2CC[C@@H](O)[C@@](O)(C(=O)C/C(C)=C\[C@@H](O)C1)C2(C)C 166786724 AEJPZVZJLAWSDL-DPIADWKLSA-N 322.445 2.521 30 1 DFEF O=C(NCc1ccc(O)c(O)c1)[C@H](CS)Cc1ccccc1 4344 GWCXHVZCYNRBKJ-AWEZNQCLSA-N 317.410 2.503 30 1 DFEF CC1=CC[C@@H]2[C@H](C=CC(=O)[C@@H]3C[C@H](C)[C@@H](O)[C@H]3C1=O)C2(C)C 2356699615 CJHPLMWJAULSPW-BMEQTGIOSA-N 302.414 2.936 30 1 DFEF COc1cc(O)c(C)c2c1C(=O)/C(=C/c1ccc(O)c(O)c1)O2 210071073 PTOZSWMIAUAQJP-NSIKDUERSA-N 314.293 2.737 30 1 DFEF O=C(NCC(F)(F)F)c1ccc(C#Cc2cccc(F)c2)cn1 96933561 FIRPLSQKTPQORH-UHFFFAOYSA-N 322.261 2.913 30 1 DFEF CNC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1N 587901994 DMMNEFVCXFSYRP-UHFFFAOYSA-N 314.772 2.690 30 1 DFEF C=C(CN(C)C)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587190200 IMIHZMCBLUZMDI-UHFFFAOYSA-N 307.401 2.969 30 1 DFEF CC(C)(C)c1cc(N/N=C2\C(=O)Oc3ccccc3C2=O)no1 169337393 WDMMHIPKAZPYPQ-AQTBWJFISA-N 313.313 2.542 30 1 DFEF C[S@+](CCCCc1c[nH]c2ccccc12)CC[C@H](N)C(=O)O 29231305 FINIORMXQFKLHA-NYHFZMIOSA-O 321.466 2.541 30 1 DFEF N#C[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1cccs1 49034300 YQQUNPLAHHFHOF-ZFWWWQNUSA-N 305.447 2.597 30 1 DFEF C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3)[C@@H]2CC1 43122103 DOMMRWACTLYMQL-SKPOUHOJSA-N 319.445 2.918 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn(C[C@H](C)C(=O)O)c1 587909639 XNOGLILIVZCXQD-NSHDSACASA-N 318.760 2.666 30 1 DFEF Cc1c(NC(N)=O)cccc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587239594 LVZHABYUNNNIJU-UHFFFAOYSA-N 316.324 2.772 30 1 DFEF CC[C@@H](C)[C@H]1N=C2c3ccccc3N=C(SCC#N)N2C1=O 8661760 GJNTXFUTWKADQU-ZWNOBZJWSA-N 312.398 2.948 30 1 DFEF C=C1C(=O)[C@@]23CC[C@@H]4[C@H](C(=O)O)CCC[C@]4(C)[C@@H]2[C@@H](O)C[C@H]1C3 2356683214 MCLDMHGESBLWKR-ARJREBMBSA-N 318.413 2.800 30 1 DFEF CC(=O)c1nc2ccccc2n1CC(=O)c1ccc(C#N)cc1 29127798 HRFGCNUGTNJXMV-UHFFFAOYSA-N 303.321 2.993 30 1 DFEF COc1cc2c3c(c1O)[C@@]1(C=CC(=O)CC1)CC[C@H]3N(C)CC2 14916806 WJUUEQJJDGQOOB-AUUYWEPGSA-N 313.397 2.881 30 1 DFEF biogenic N#Cc1cccc(Cn2cc(CCNC(=N)N)c3ccccc32)c1 653787311 DTNVJKRITVVCSR-UHFFFAOYSA-N 317.396 2.587 30 1 DFEF N#Cc1c(N)nc(-c2ccccc2O)c(F)c1[C@@H]1CCCNC1 28356862 XYNCCQCQBYXZIL-SNVBAGLBSA-N 312.348 2.514 30 1 DFEF C=CCn1c(-c2ccc(NC(=S)NC)cc2)n[nH]c1=S 29412684 SLAQPOFBYTZUMX-UHFFFAOYSA-N 305.432 2.710 30 1 DFEF C=CCCO[C@@H]1CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587445236 ZXENCEMKHUWLFO-SIIHOXLZSA-N 300.354 2.937 30 1 DFEF CCOC(=O)C[C@H]1COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 28373797 JKAHTVYDILZRDW-NSHDSACASA-N 314.337 2.558 30 1 DFEF COc1c(C)c(O)cc2c1C(=O)C(=Cc1ccc(O)c(O)c1)O2 2356497838 APQPPUISLRYCEH-UHFFFAOYSA-N 314.293 2.737 30 1 DFEF C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC 29568172 VSESKFNACWACPG-UHFFFAOYSA-N 312.417 2.921 30 1 DFEF C#C[C@@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1ccc(OC)cc1 2356869366 XLGJQDKYSVSUDM-YCPHGPKFSA-N 314.385 2.587 30 1 DFEF O=C(NO)[C@@H]1CSCN1Cc1ccc(-c2ccccc2)cc1 73296035 HMENVOZJJJXNDF-INIZCTEOSA-N 314.410 2.734 30 1 DFEF CC1(n2cnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1 95574257 VLKITAFTZBMNIF-UHFFFAOYSA-N 308.389 2.637 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)CO)cc1 587906271 XJKPTHWNCNCVRR-INIZCTEOSA-N 302.757 2.774 30 1 DFEF CCOC(=O)c1ncncc1C#Cc1cc(Cl)ccc1OC 587903647 WEYUTSVDTQAEOP-UHFFFAOYSA-N 316.744 2.715 30 1 DFEF COC(=O)c1nc(C#Cc2cc(Cl)ccc2OC)ccc1O 587910692 NYUPYKAIYMOYGS-UHFFFAOYSA-N 317.728 2.636 30 1 DFEF C#CCn1cc(C2=NC[C@]3(CN4CCC3CC4)O2)c2ccccc21 13451712 XDYREYJJLHHSFU-HXUWFJFHSA-N 319.408 2.516 30 1 DFEF CO/N=C(/C(N)=O)c1ccccc1COc1cc(C)ccc1C 103192490 RAVZLEBNRHEGFV-LVZFUZTISA-N 312.369 2.718 30 1 DFEF O=C1C=C(Nc2ccc(F)c(F)c2F)C(=O)c2cnccc21 26495584 BBPVNVOUAGLQMU-UHFFFAOYSA-N 304.227 2.874 30 1 DFEF N#Cc1ccc2c(c1)C(N1CCCCC1=O)=CC(CF)(CF)O2 26724695 RMKOXXUMKRIKPT-UHFFFAOYSA-N 318.323 2.982 30 1 DFEF N#CCNC(=O)[C@@H](CC1CCCCC1)C(=O)NC1CCCCC1 34052785 NATUWXBMYLZRFL-MRXNPFEDSA-N 319.449 2.662 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2nc(N)nn2c1C 587912397 NWPBOVZYEBKSEZ-UHFFFAOYSA-N 312.760 2.682 30 1 DFEF N#Cc1cn(-c2ccc(C(=O)O)cc2)c2cc(OCCO)ccc12 202400689 VEBHNRUCNIDAEJ-UHFFFAOYSA-N 322.320 2.571 30 1 DFEF O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@@]2(CC=CC2=O)O1 2356351622 BETLGQZUJLQRQC-SFHVURJKSA-N 320.300 2.688 30 1 DFEF C#Cc1c(C)c(O)cc2c1CC[C@H]1C(C)(C)[C@@H](O)[C@@H](O)C[C@]21C 2356424585 WRVSHERAFXPQGB-CGBFIWBNSA-N 314.425 2.654 30 1 DFEF Cn1cc2c3c1C(=O)C(NC=Cc1ccccc1)=CC3=NCC2 2356654235 XQWFHMNJBSTIAV-UHFFFAOYSA-N 303.365 2.711 30 1 DFEF CC(=NCc1cccnc1)c1c(O)n(C)c2ccccc2c1=O 2356821453 GBAIKWZRFMFVMM-UHFFFAOYSA-N 307.353 2.648 30 1 DFEF CC(C)=CC(=O)c1ccc2[nH]cc(C[C@H](O)C(C)(C)O)c2c1 13378280 DJXMVWXPGNIAEZ-KRWDZBQOSA-N 301.386 2.991 30 1 DFEF biogenic C[C@]12C[C@@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC(=O)O2 87612866 VFXONAZNJXMKND-TYHLISGHSA-N 318.413 2.785 30 1 DFEF C#CCNC(=O)c1cc(C(=O)c2ccccc2)n2c(C)cccc12 299829439 UYCHPEHYZRXZBM-UHFFFAOYSA-N 316.360 2.842 30 1 DFEF N#Cc1nc2nc(-c3cccc(C(F)(F)F)c3)[nH]c2nc1C#N 587113642 RJKMEPIJZJPONH-UHFFFAOYSA-N 314.230 2.782 30 1 DFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnoc1 587888213 HNWMDTFZBJJECU-UHFFFAOYSA-N 309.152 2.692 30 1 DFEF CN(C)C/C=N/c1cc(O)c2nn(-c3ccccc3)cc2c1O 169719077 AFFCUBRUEZQERM-QGMBQPNBSA-N 310.357 2.701 30 1 DFEF C[C@H](/N=c1\c(O)c(O)\c1=N/c1ccc(CC#N)cc1)C(C)(C)C 28222796 ASJUFAUUXMPOPJ-YLOSTJKRSA-N 311.385 2.607 30 1 DFEF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](C)C=O 29208095 YISSRKAKDNMYMW-CJNGLKHVSA-N 305.374 2.732 30 1 DFEF CC(=O)O[C@@H]1c2c(C)coc2C[C@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]12 95909177 QFOTYWXLSVTWAX-CMZRPVNOSA-N 306.358 2.844 30 1 DFEF biogenic,in-vitro Cn1cc2c3c1C(=O)C(N/C=C/c1ccccc1)=CC3=NCC2 238745622 XQWFHMNJBSTIAV-VQHVLOKHSA-N 303.365 2.711 30 1 DFEF C=CCc1cccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c12 587259602 FSKRVPLHFOSBNQ-HNNXBMFYSA-N 320.396 2.633 30 1 DFEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C=CO[C@@H]1C 587476410 CCVDZHHJQWIXGO-BMLIUANNSA-N 302.326 2.550 30 1 DFEF CCOC(=O)c1c(C#Cc2cc(Cl)ccc2OC)cnn1C 587902565 HMNAWFSTLSTKLN-UHFFFAOYSA-N 318.760 2.659 30 1 DFEF O=C(O)C(=O)/C=C(\O)c1cc(O)cc(OCc2ccccc2)c1 101058954 JOSFQGWRSLOEEZ-DHDCSXOGSA-N 314.293 2.524 30 1 DFEF CC(C)Nc1c(C(C)C)nc2ccc(/C=C/C(=O)NO)cn12 136784101 OUMGKBMNFIMSGR-SOFGYWHQSA-N 302.378 2.797 30 1 DFEF C=C1CC[C@H]2[C@@H]([C@H]3C(C(=O)O)=CO[C@H](OC(C)=O)[C@@H]13)C2(C)C 85775307 FXHGUGDFIGHOKE-SMSYFYOWSA-N 306.358 2.729 30 1 DFEF C[C@@H](Cc1nc2cc(C#N)cc(Br)c2[nH]1)N(C)C 587191051 KLDSMQIZKYPXIC-QMMMGPOBSA-N 307.195 2.690 30 1 DFEF CC(C)NC[C@@H](O)COc1ccc(C#Cc2ccccc2)cc1 169318918 XYZZUBMMEMUATF-LJQANCHMSA-N 309.409 2.824 30 1 DFEF CCC1=C(Cl)C(=O)c2cc(OC)c(OC)c(OC)c2C1=O 1857650653 QPCQHQCRVJCTHC-UHFFFAOYSA-N 310.733 2.994 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(N)n1 587910806 TXSRJWCJMQCKHO-UHFFFAOYSA-N 303.705 2.634 30 1 DFEF O=C1/C(=C/c2ccccc2)[C@@H](N2CCNCC2)c2ccccc21 147673119 LGBSKFHLZIMOKO-ZSFFSCSXSA-N 304.393 2.913 30 1 DFEF CC1(C)C(=O)O[C@@H](O)[C@]2(C)[C@@H]1CC[C@]13C[C@@H](CC[C@@H]12)[C@@]1(C)O[C@H]31 104373487 JEZFFKVMFCDTRK-WWRRLWQISA-N 320.429 2.878 30 1 DFEF in-man O=C1C=CC=C/C1=C\c1c(-c2ccc([N+](=O)[O-])cc2)[nH]oc1=O 104001136 PGFULVSMGDVDNW-PKNBQFBNSA-N 310.265 2.622 30 3 DFEF C[C@@]12[C@@H](O)CC[C@@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)[C@H]2F 2356744793 JKRMUSMTFMBPFM-QFIIDBSYSA-N 322.420 2.798 30 1 DFEF O=C(OC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O 100043123 BRULYFDTBFWKES-UHFFFAOYSA-N 323.304 2.974 30 1 DFEF O=C(/C=C/c1ccc(CN[C@H]2C[C@H]2c2ccccc2)cc1)NO 1857747199 VXQPRRASCRGURZ-QTYXSNHHSA-N 308.381 2.851 30 1 DFEF CC/C=C\C[C@@H]1C(=O)C(Br)=C[C@H]1CC(=O)OC 101683783 AVQMWEPSSQERIV-NDVXOHMPSA-N 301.180 3.000 30 1 DFEF C=C1CC[C@H]2CC[C@H](O)[C@@](O)(C(=O)CC(C)=C[C@@H](O)C1)C2(C)C 2356589107 AEJPZVZJLAWSDL-IUVQAAGXSA-N 322.445 2.521 30 1 DFEF CC#CC#CC=C1C=C[C@]2(C[C@H](OC(=O)CC(C)C)CO2)O1 2356703942 BNSCLXCFIRYOIH-FUHWJXTLSA-N 300.354 2.558 30 1 DFEF O=C1N/C(=N/N=C\c2ccccc2)N/C1=C/c1ccc(Cl)cc1 5831863 IZZSDRJFMVPELL-LGDLHNLVSA-N 324.771 2.790 30 1 DFEF C#CCOc1ccc2c(=O)c3ccc(OCC#C)cc3oc2c1 1857634251 BFILSOMYBDOXAJ-UHFFFAOYSA-N 304.301 2.970 30 1 DFEF C=CCOC(=O)[C@H]1c2[nH]c3ccc(OC)cc3c2[C@H]2CCN1C2 28948244 TVXIQDYFBFLLAC-APPDUMDISA-N 312.369 2.750 30 1 DFEF c1ccc2c(c1)CCc1ccccc1C2=NCCN1CCOCC1 27076802 TYYBFJPTUYXEAC-UHFFFAOYSA-N 320.436 2.955 30 1 DFEF CCCCCC[C@@H]1CN[C@@H]2C=CC(=CC=CC(=O)O)[C@@]23O[C@@H]13 2356457229 IVHGKKQKWPIHDE-LFVTVUPYSA-N 303.402 2.819 30 1 DFEF C=CCN1C[C@@H]2[C@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1 40423228 OVOUDWSXPLANNM-QXAKKESOSA-N 316.445 2.545 30 1 DFEF CCC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccccc2)[C@@H]1CO 95663790 IZRSZGBEBOEEGB-HBFSDRIKSA-N 320.392 2.942 30 1 DFEF C=CCNC(=O)Nc1cncc2nc(-c3ccccc3)cnc12 653731253 ROVFNLCGTHSKOF-UHFFFAOYSA-N 305.341 2.999 30 1 DFEF COC(=O)c1ccc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c2n1 587965829 PRNGDUFTPJIQOD-MDZDMXLPSA-N 321.336 2.949 30 1 DFEF CSc1ccc(/C(C)=N/OC[C@H](O)CNC(C)(C)C)cc1 169329127 JNCYNXGPGNNJPS-CRRKTRLDSA-N 310.463 2.898 30 1 DFEF COc1ccc(-c2cccc(/C=N/NC(N)=S)c2)cc1OC 1857646778 SCOHVNOUSXVLNX-VCHYOVAHSA-N 315.398 2.538 30 1 DFEF CCO[C@H]1CC[C@H]2CC3=C(O[C@H]2O1)c1ccccc1C(=O)C3=O 72172275 FOIXFFCXNKFBPS-DGVXXNCNSA-N 314.337 2.699 30 1 DFEF C=C[C@@H](O)C#CC#CC[C@H](O)[C@@H](CCCCCCC)OC(C)=O 85832060 PNELZYLPPYPWTP-CEXWTWQISA-N 320.429 2.583 30 1 DFEF in-man CCn1cc(C#Cc2cc(Cl)ccc2OC)c([N+](=O)[O-])n1 587909399 QRZGFYHHSQBCPN-UHFFFAOYSA-N 305.721 2.873 30 1 DFEF COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(C#N)cc3[nH]1)C2 587247009 LDKLKQAIFMZNTD-IBGZPJMESA-N 318.380 2.786 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C[C@H](O)[C@@H]2N 587908346 ZOQFNAPKWPKNRP-FUHWJXTLSA-N 313.784 2.665 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3C[C@@H]4CC[C@@H]2[C@@H]4C3)cc1 17257362 KGDFSOFNEIUXNM-MEMMWKPBSA-N 304.415 2.695 30 1 DFEF C=C(C(=O)O)[C@@H]1CC[C@H](C)C(CCC(C)=O)=C[C@H]1OC(C)=O 33830272 UFCOGIDNOQLJLV-CIISACIHSA-N 308.374 2.901 30 1 DFEF biogenic,in-vitro O=C(/C=C/c1cn([C@H](/C=C/c2ccccc2)C2CCC2)nn1)NO 72177239 PRFDOIHXJJHPAY-CNZMBBPSSA-N 324.384 2.851 30 1 DFEF COc1ccc(C(=O)O/N=C2/CCCC[C@@H]2CN(C)C)cc1 102971940 JANUYWWCBKSTIV-OHTQGHCMSA-N 304.390 2.960 30 1 DFEF N#Cc1cc2c(cc1N)[n+](=O)c1cc(Cl)c(Cl)cc1n2O 377808479 DLCPFOMJCRUEBV-UHFFFAOYSA-N 322.131 2.707 30 1 DFEF COc1ccc2[nH]c(C)cc(=N/N=C/c3cc(O)cc(O)c3)c2c1 1857603616 XBVNYCYQLJIXQY-VXLYETTFSA-N 323.352 2.831 30 1 DFEF C=C(C)[C@@H](O)COc1c2ccoc2c(O)c2oc(=O)ccc12 2356447500 USNDBWMOOJYKBW-NSHDSACASA-N 302.282 2.561 30 1 DFEF COc1cc2c(cc1OC)C1=CC(=O)[C@H](O)C(C)(C)[C@H]1CC2 2356873791 YIVUJZNZOATVTM-GUYCJALGSA-N 302.370 2.619 30 1 DFEF N#Cc1cc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)ccc1N 587248523 ANPVJLHVFAROTE-UHFFFAOYSA-N 324.256 2.500 30 1 DFEF N#Cc1cc(-c2nc3cncc(Br)c3[nH]2)ccc1N 587249129 JGAKAHMUHZTDFD-UHFFFAOYSA-N 314.146 2.841 30 1 DFEF CCC[C@H](NC(=O)[C@@H](CS)[C@@H](C)c1ccccc1)C(=O)O 13735641 UAHIFNHZNXTJOL-UBHSHLNASA-N 309.431 2.706 30 1 DFEF CCOC(=O)[C@@H](CS)n1c(C)cc2c1CC(C)(C)CC2=O 28873129 HOHNBNMWRNKEQB-CYBMUJFWSA-N 309.431 2.986 30 1 DFEF COCCN/C(=N\O)c1ccnc(Oc2ccc(C)cc2C)c1 72101471 OPVDGQNGDCJZHY-UHFFFAOYSA-N 315.373 2.863 30 1 DFEF O/N=C/c1cc[n+](CCC[n+]2ccc(-c3ccccc3)cc2)cc1 66166281 WTCDFMWYIPISQS-UHFFFAOYSA-O 319.408 2.827 30 1 DFEF C/C(=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1)CCC(=O)NO 72108134 ZTPXHRXMKLAVGG-XZHRJIJLSA-N 304.390 2.803 30 1 DFEF C[C@@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1[C@@H](O)CCC2(C)C 15165359 GEWNOYPIMWDSBC-SKDRFNHKSA-N 312.365 2.934 30 1 DFEF biogenic CN(C)CCOc1ccc2nc(-c3cc(O)cc(C#N)c3)[nH]c2c1 587192245 XFGMMCZYZGXSHK-UHFFFAOYSA-N 322.368 2.748 30 1 DFEF CO[C@@H]1C=C(CN2CCCCC2)C(=O)[C@@H](C2CCCCC2)O1 103170437 HKRCYQFPKSEEAE-FUHWJXTLSA-N 307.434 2.919 30 1 DFEF C=CCCCCOc1ncc(I)n1C 103244459 ZQQSVNSMMHLBJG-UHFFFAOYSA-N 306.147 2.760 30 1 DFEF O=C(NO)c1ccc2c(c1)C[C@H](Nc1ccc(F)cc1)CC2 113847810 ZDMFHFPYBPYLCX-MRXNPFEDSA-N 300.333 2.914 30 1 DFEF O=C1/C(=C/c2ccc(O)cc2)CNC/C1=C\c1ccc(O)cc1 35995928 DFVFPJDIMAIJDP-KAVGSWPWSA-N 307.349 2.737 30 1 DFEF N#Cc1ccc(CCC(=O)C[C@@H](O)CCc2cccnc2)cc1 71334657 OFUQQAWEYBCFBD-IBGZPJMESA-N 308.381 2.839 30 1 DFEF O=C(/C=C/c1ccco1)c1ccc(O)c(CN2CCOCC2)c1 40915552 JOJRXSNZPDAJJB-GQCTYLIASA-N 313.353 2.714 30 1 DFEF COc1ccc(C#Cc2ccc(CC[C@@H](C)NC(C)=O)cc2)cn1 169706463 DVXOCMHOTLAFOW-OAHLLOKOSA-N 322.408 2.947 30 1 DFEF CC=C[C@@H]1c2c(C)c(O)c(C)c(O)c2C(=O)C[C@@]12OC=CC2=O 2356348957 NLJDNGQKENUVRE-ADLMAVQZSA-N 314.337 2.813 30 1 DFEF COC(=O)CC[C@]1(C)C(=O)C=C[C@]23C[C@@H]4C[C@H](O[C@]4(C)C2)[C@@H]31 102828519 NUIVTFDVMXNHQW-BECHPELDSA-N 304.386 2.659 30 1 DFEF C=C(C)[C@@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)CC(C)(C)O 2356643847 IUNFURJUEQTGOL-IRXDYDNUSA-N 318.369 2.972 30 1 DFEF CCC(=O)C1=CN(CC)[C@H](C(C)=C[C@@H](C)CC)[C@@](C)(O)C1=O 2356374862 INKMFMILWFCUFK-BJOOFOGMSA-N 307.434 2.866 30 1 DFEF N#C[C@H](C(=O)O)[C@@H]1C(=O)N(Cc2ccc(F)cc2)c2ccccc21 100786899 BCEXTINXRJCDKM-GOEBONIOSA-N 324.311 2.680 30 1 DFEF C=C[C@H](O)C#CC#CC[C@@H](O)[C@H](CCCCCCC)OC(C)=O 100783501 PNELZYLPPYPWTP-OTWHNJEPSA-N 320.429 2.583 30 1 DFEF endogenous,in-man O=C1C=CC=C/C1=C1/NN=C(c2ccc(C(F)(F)F)cc2)O1 135654858 NZXHCNDNMRFYJG-SDNWHVSQSA-N 306.243 2.894 30 3 DFEF N#Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)n2)c1 96175627 AXPZCYBTZQITGT-UHFFFAOYSA-N 317.308 2.788 30 1 DFEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=O)C2)N1 587822992 NVTHHYLWYOSLTB-RMLUDKJBSA-N 310.166 2.847 30 1 DFEF O=C1N/C(=N\c2nccs2)S/C1=C/c1ccc(O)cc1 14978492 OLCHTIJXNVKOCF-JXMROGBWSA-N 303.368 2.740 30 1 DFEF C=CCn1cc2ccc(N/C(C)=C3\C(=O)C=C(C)OC3=O)cc2n1 1857572654 CRPBCYKJKHMJFL-SFQUDFHCSA-N 323.352 2.938 30 1 DFEF Cc1cc(-c2ccccc2)nc(NNC=C2C=CC(=O)C=C2)n1 38316114 UMOIDECMYMQRAH-UHFFFAOYSA-N 304.353 2.948 30 3 DFEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)CN)cc1 587905732 GIUYAHTUYIAUDA-MRXNPFEDSA-N 301.773 2.741 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](N)C(=O)O 587901661 MHYUOKHUIKVFAP-MRXNPFEDSA-N 315.756 2.833 30 1 DFEF C#CCN1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F 14943919 OIMZYPAYAQFGJL-INIZCTEOSA-N 318.298 2.793 30 1 DFEF C/C=C\C#CC#Cc1ccc([C@H](COC(C)=O)OC(C)=O)s1 207631836 SZRQIJOTIIDHCG-AWFCHZOYSA-N 316.378 2.846 30 1 DFEF COc1cc(CCN=C2C=C(O)c3ncccc3C2=O)ccc1O 1857623258 NHYSEWDAGLVKQO-UHFFFAOYSA-N 324.336 2.575 30 1 DFEF COC(=O)[C@]1(CC(C)C)C=C2C(=C(C(C)C)C(=O)[C@@H]2C)CN1 33913678 KOTUBKRFOASNRC-XIKOKIGWSA-N 305.418 2.645 30 1 DFEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cnoc1 587877171 XMWPURYQQIDSRD-UHFFFAOYSA-N 323.179 2.886 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(OCC)[C@@H]2C[C@@H](O)C(C)=C[C@@H]12 2356381435 MANZEPPAFJOHLB-UJHHCITNSA-N 308.418 2.864 30 1 DFEF C=CCOc1ccccc1NC(=O)NC1C[C@H]2CC[C@H](C1)N2C 100806412 KHDUMHWDHHJONL-HUUCEWRRSA-N 315.417 2.998 30 1 DFEF CN=c1scc(-c2cccs2)n1N/C=C1\C=CC=CC1=O 263592203 LBERBGODSVSDOD-KYOYPEOXSA-N 315.423 2.931 30 3 DFEF CC(C)[C@@H]1O/C(=C/C(=O)CCc2ccc(Cl)cc2)NC1=O 1857563455 QGAZSAUZUBPLOJ-HNRFISLBSA-N 307.777 2.854 30 1 DFEF O=C1CS/C(=N/N=C2CCCC2)N1C(=O)c1ccccc1 1857761024 INAVWCYAJPGOES-BMRADRMJSA-N 301.371 2.688 30 1 DFEF CC(/C=C/C(=O)NO)=C\[C@@]1(C)Cc2cc(N(C)C)ccc2C1=O 34947284 ABIZRSFQNTZCOP-SZXUEDOHSA-N 314.385 2.506 30 1 DFEF COC(=O)c1ccc2nc(-c3cc(O)cc(C#N)c3)[nH]c2c1OC 587190323 HRUXKVAEOOWEDF-UHFFFAOYSA-N 323.308 2.602 30 1 DFEF C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1nccnc1C 17140412 IKFZJKOFLWEGDZ-XDHOZWIPSA-N 317.462 2.917 30 1 DFEF N#C[C@@H]1C(=N)N(c2ccccc2)[C@@H](c2ccco2)C1(C#N)C#N 169686633 TYSMKMXCGMYNRK-HIFRSBDPSA-N 301.309 2.992 30 1 DFEF C=C(C)[C@H]1CC2=C(O1)N(C)[C@H]1C(OC)=CC(OC)=CC1=C2OC 2356869440 XLZPOXHELGGYBP-GDBMZVCRSA-N 317.385 2.852 30 1 DFEF C=C(C)[C@@H](Cc1c(OC)c2cccc(OC)c2n(C)c1=O)OC 33832548 UQPGYZLENAHHQZ-OAHLLOKOSA-N 317.385 2.689 30 1 DFEF biogenic,in-vitro N#Cc1cc(-c2cc(=O)[nH]c(N)n2)ccc1OCC1CCCCC1 95583350 OYKRFANIYHCCGO-UHFFFAOYSA-N 324.384 2.850 30 1 DFEF CC(=O)N(C1=C(O)c2ccccc2C(=O)C1=O)C1CCCCC1 19639115 QRFCXAXGBUXQLG-UHFFFAOYSA-N 313.353 2.860 30 3 DFEF COC(=O)[C@@H]1C(O)=C(/C=N/Cc2ccccc2)C(=O)CC1(C)C 101741552 NEJFTUSEBTZKAE-BKQORJHRSA-N 315.369 2.858 30 1 DFEF CO[C@H]1C=C(CN2CCCCC2)C(=O)[C@@H](c2ccccc2)O1 103191335 JPBRCOLXWZJYFP-SJLPKXTDSA-N 301.386 2.712 30 1 DFEF Cc1cccc(C#C[C@@]2(O)C[C@@H]3CC[C@H](C2)N3C(=O)N2CCC2)c1 103287320 KJXOYLQDVZEYJH-RUYXUALKSA-N 324.424 2.530 30 1 DFEF N#CC12c3ccccc3C(c3ccccc31)[C@@H]1C(O)=NC(=O)[C@H]12 40380181 YRRCMEODHNPXDE-IOSXPMGOSA-N 300.317 2.684 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H](N)C(=O)O)c1 587904589 RAVYLVHJOJXFJA-MRXNPFEDSA-N 315.756 2.833 30 1 DFEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(F)c(F)c3[nH]2)C1=O 587039779 UVOMTBTXRIVNPH-VIFPVBQESA-N 323.324 2.634 30 1 DFEF Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](Oc1cnccn1)C2 1857750751 VUMFSQDPDMXMHN-CQSZACIVSA-N 317.352 2.524 30 1 DFEF CC[C@H]1O[C@@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1 100613001 NCFDOXWUWRWZFU-YQYZPQCESA-N 320.352 2.846 30 1 DFEF CCNC[C@]1(C)[C@H]2CC[C@H](C)[C@@]13C[C@H](C=O)C(C(=O)O)=C3C2 2356535059 NBMYGUUOMXQQFL-PDKFAOIESA-N 305.418 2.638 30 1 DFEF COc1cccc(Oc2ncc(C#C[C@H](C)NC(C)=O)s2)c1 36185006 VGHBAXJSHXNMAW-NSHDSACASA-N 316.382 2.820 30 1 DFEF COCCN/C(=N\O)c1ccc(Oc2cc(C)cc(C)c2)nc1 72142292 JQOJNPYHCXQBSX-UHFFFAOYSA-N 315.373 2.863 30 1 DFEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCS)[C@H]3C[C@@H]12 82051926 YWDSNJWQRPFWFQ-RUCLQGLUSA-N 309.475 2.820 30 1 DFEF COc1cccc(C(=O)OC2=C3CCC(=O)[C@]3(C)CCC2=O)c1 45227077 USESYWSROKWTID-GOSISDBHSA-N 314.337 2.838 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn(C[C@@H]2CCOC2)c1 587908793 BWBPLXLUMCHDLM-AWEZNQCLSA-N 316.788 2.981 30 1 DFEF C#CC#CC=C1C=C[C@]2(CC[C@@H](OC(=O)CC(C)C)CO2)O1 2356765755 MOWZFHQUHAVMGW-SJLPKXTDSA-N 300.354 2.558 30 1 DFEF C#CCNCCCOc1cccc(NC(=O)c2ccccc2)c1 96284209 XUQKHSYYPABMEL-UHFFFAOYSA-N 308.381 2.931 30 1 DFEF C(=N/N1CCN(c2ccccc2)CC1)\c1ccc2c(c1)OCCO2 299852700 WMLHOXGKZGQICY-HMMYKYKNSA-N 323.396 2.614 30 1 DFEF COc1ccc(/C(O)=C/C(=O)C(=O)O)cc1Cc1ccccc1 5889356 SVPPAYLMMZOAGF-PTNGSMBKSA-N 312.321 2.839 30 1 DFEF C#C[C@]1(O)CO[C@@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C 169358806 JXSFWBDECFNFEC-KNJMJIDISA-N 312.409 2.904 30 1 DFEF COc1ncccc1C#Cc1ccc(C[C@H](C)NC(C)=O)cc1 113412170 UNIGCHUIIHBUPJ-AWEZNQCLSA-N 308.381 2.557 30 1 DFEF CN1C(=N)N[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)CC1=O 35965205 MLNWGLXMDFUREO-KRWDZBQOSA-N 324.409 2.888 30 1 DFEF in-vitro CCC(=O)N1[C@@H](C#N)[C@@H](c2ccccc2-c2ccccc2)[C@@H]1CO 95864530 IZRSZGBEBOEEGB-CMKODMSKSA-N 320.392 2.942 30 1 DFEF COc1ccc(/C=N\CC[C@]2(O)C[C@H](C)N(C)C[C@@H]2C)cc1 263592316 WOAIYBQMKKZABM-RNFCJSJISA-N 304.434 2.595 30 3 DFEF O=C1C=C/C(=C2/NNC(C(F)(F)F)=C2c2ccccc2)C(O)=C1 100560214 VVRLHNLHKXKAFJ-KAMYIIQDSA-N 320.270 2.903 30 3 DFEF CN1CCN(c2ccc(C#N)c(NCc3ccccc3)c2)CC1 28955715 HZHGVNZFZLEQOX-UHFFFAOYSA-N 306.413 2.922 30 1 DFEF COc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1 27523972 ZQAMRAQBLCUERN-UHFFFAOYSA-N 300.339 2.835 30 1 DFEF C=CCNC(=O)[C@@H](CCCC)N(CC=C)C(=O)c1cccnc1 28952887 OWAZRCZRFHEXDP-MRXNPFEDSA-N 315.417 2.571 30 1 DFEF CCOC1=C(SCCCCO)C(=O)c2ccccc2C1=O 73141187 VEXIKWCWTMOSPE-UHFFFAOYSA-N 306.383 2.819 30 1 DFEF Cc1ccc(-c2ccc[n+](CC(=O)c3ccc(O)c(O)c3)n2)cc1 40414363 MFVKYAOOHMVLKK-UHFFFAOYSA-O 321.356 2.639 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@@H](OC(C)=O)[C@@](C)(O)[C@H]2C1 95909185 CHDDYPARQRCBSM-DZXRDFMUSA-N 324.417 2.615 30 1 DFEF biogenic,in-vitro C/C(=C\c1cc(/C=C/C(=O)NO)n(C)c1)C(=O)c1ccccc1 13643615 CVNIVAPQMRHBJV-PEGOPYGQSA-N 310.353 2.830 30 1 DFEF C=C(C)[C@H]1Cc2c(ccc3c2C(=O)c2cc(O)cc(O)c2C3=O)O1 2356416229 MHOXPGAFUFQUTG-OAHLLOKOSA-N 322.316 2.753 30 1 DFEF N#CCCO[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1 101682867 VRANOVGWKWFGCX-TXEJJXNPSA-N 310.361 2.722 30 1 DFEF Cc1nc2c(o1)C(=O)c1ccccc1/C2=N/[C@H]1CCCC[C@H]1N 102918557 DISIGENROCUHKR-HXTJIREISA-N 309.369 2.635 30 1 DFEF Nc1[nH]nc(/N=C/c2ncc[nH]2)c1-c1nc2ccccc2s1 114399427 PQMYUOCPSCHUSV-CNHKJKLMSA-N 309.358 2.742 30 1 DFEF C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CCC4=C3C=C[C@]21CC 2356835322 KQUWZIRAKHNAAC-MLZLACJZSA-N 324.420 2.694 30 1 DFEF C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2 2356595998 ASPNMNMQPRGLME-IMTJIVIZSA-N 304.430 2.850 30 1 DFEF CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C=C[C@]3(C)[C@@]1(C)[C@]21CO1 2356728504 LRZPVTZOUNOLKP-WGBOWRHLSA-N 316.397 2.943 30 1 DFEF CCOC(=O)c1csc(/N=C(\O)[C@H](C)N2CCCCC2)n1 31901486 VSOHQRISZVIYHY-JTQLQIEISA-N 311.407 2.782 30 1 DFEF C=CCNC(=O)[C@@H]1C=C(OC)C(=O)C[C@H](c2ccccc2)[C@H]1C 195365630 JVYDUAQSRZLVCG-VNQPRFMTSA-N 313.397 2.828 30 1 DFEF CC1=CC(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C 587517588 QDTVHWNKLSQDIZ-IBGZPJMESA-N 311.381 2.688 30 1 DFEF C=CC(C)(C)C1=C(OC)C(=O)c2c(cc(O)c(OC)c2O)C1=O 208242586 FYMLCNOWNSXLEU-UHFFFAOYSA-N 318.325 2.598 30 1 DFEF C=C(C)[C@@H]1C[C@@H](N2CCOCC2)C(C)=CCCC2=C[C@@H]1OC2=O 1857587636 AGSYZPDIZAAGAF-KSZLIROESA-N 317.429 2.862 30 1 DFEF C/C(=C\COc1ccc2ccc(=O)oc2c1)C1=CC(=O)[C@@H](C)O1 100857191 AWPVMZGWBNUGSJ-YTRUQHMWSA-N 312.321 2.990 30 1 DFEF C/C(=N/O)[C@]1(C)N(O)C(C)(C)C(c2ccc(Cl)cc2)=[N+]1[O-] 103761279 KMNGMFUKLTZDHP-CIKBWMHTSA-N 311.769 2.689 30 1 DFEF N#Cc1nccc(-c2ccc(OCCCO)c(C(F)(F)F)c2)n1 58603422 CCFPTWLGKMFRNV-UHFFFAOYSA-N 323.274 2.795 30 1 DFEF CO/C(O)=N/C1=NC[C@H](c2c(Cl)cccc2Cl)N1C 27657730 PUBVVDUSDHVWGY-SECBINFHSA-N 302.161 2.896 30 1 DFEF CN(C)c1ccc(/C=N\C2=CC(=O)C(=O)c3ccccc32)cc1 103181019 MGICRFMZPIRZAN-NDENLUEZSA-N 304.349 2.978 30 1 DFEF C=C1[C@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@@H]1[C@@]2(C)CCC[C@@]14OC2=O 2356726720 UBTGATSHLHMEAN-RUKLDZNYSA-N 314.381 2.775 30 1 DFEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@H]2CO1 34073444 CDNUINONZTWWCE-HESROLHBSA-N 318.413 2.686 30 1 DFEF CC1=C2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CCC1=O)[C@](O)(CO)C4 34422791 CBPWJAQCXCEEKA-HWDJUHOGSA-N 304.430 2.996 30 1 DFEF CCCCCCCN1CCc2c(ccc3[nH]c(=O)c(=O)[nH]c23)C1 43362142 KDSLKQNSHOVUMN-UHFFFAOYSA-N 315.417 2.545 30 1 DFEF N#Cc1ccc2c(C(=O)Cc3sc(O)nc3O)coc2c1 587279396 IRYXSDQIWQNRLZ-UHFFFAOYSA-N 300.295 2.598 30 1 DFEF O=C(C[C@@H](O)c1cc(Cl)ccc1OCc1ccccc1)NO 1857618573 BGNASDWWZLEMPF-CQSZACIVSA-N 321.760 2.848 30 1 DFEF COCCCNC1=CC(=O)c2nc(-c3ccccc3)ccc2C1=O 29054914 QUMSFZAEVLHVID-UHFFFAOYSA-N 322.364 2.638 30 1 DFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@@H](OCC(C)C)CCC(=C)[C@@H]21 2356687247 JNONTCCZBBVNFN-CLCAGADWSA-N 320.429 2.863 30 1 DFEF C[C@@H]1CC[C@H](C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 70463263 DPFSOTYRUFYURL-DYEKYZERSA-N 311.389 2.682 30 1 DFEF NC(=S)N/N=C1\CCSc2ccc(OC(F)(F)F)cc21 84727986 UZGQQZSIWWFLJB-LZYBPNLTSA-N 321.349 2.618 30 1 DFEF COC(=O)c1cc2[nH]c(-c3ccc(O)c(C#N)c3)nc2cc1OC 587189012 WHAKWYXAAFZNJR-UHFFFAOYSA-N 323.308 2.602 30 1 DFEF O=C(O)/C(O)=C/C(=O)c1ccc(NC(=O)c2ccccc2)s1 222455363 NLGPYTSUFMFGOU-FLIBITNWSA-N 317.322 2.710 30 1 DFEF C=CCOc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1OC 13834561 LWNAOGRCAPCYPN-UHFFFAOYSA-N 323.352 2.902 30 1 DFEF N#Cc1ccc(Nc2nc(=N)nc(Nc3ccc(F)cc3)[nH]2)cc1 1857767340 LXDTUHONISOONK-UHFFFAOYSA-N 321.319 2.782 30 1 DFEF CC(=O)c1c2n(c(=N)c3c(F)c(C#N)c(F)c(Cl)c13)CCN2 102826246 ZZPQBXFXUGWBLW-UHFFFAOYSA-N 322.702 2.552 30 1 DFEF COC1=C(O)C=C[C@@H](C(=O)C=Cc2ccc(O)cc2OC)C1 2356553584 GUWIKEIWZYNLRN-GFCCVEGCSA-N 302.326 2.975 30 1 DFEF C#Cc1cccc(-n2ccc3cc(OC)cc(OC)c3c2=O)c1 96938014 MGROHPNMUUDFSY-UHFFFAOYSA-N 305.333 2.989 30 1 DFEF C=C1C(=O)OC[C@H]1[C@@H](/C=C(\C)CC(=O)C=C(C)C)OC(C)=O 13366290 PESOQZBIMLBDHX-ZVYLKZBJSA-N 306.358 2.519 30 1 DFEF C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccccc1 2356439618 XKVZZOSPMGDKGZ-DZKIICNBSA-N 301.459 2.869 30 1 DFEF N#Cc1ccc(NC(=O)c2cc3ccccc3[nH]2)c(C(=O)O)c1 28887108 RVHDASMKEBZHBR-UHFFFAOYSA-N 305.293 2.990 30 1 DFEF N#Cc1ccc2c3c4c(cc5c3n(c2c1)C(=O)CC5)CNCC4 13558718 LVUAGQQUWPYWRI-UHFFFAOYSA-N 301.349 2.898 30 1 DFEF C#CCN(C(=O)OC1=CCN(C)CC1)[C@@H](C)Cc1ccccc1 27527230 ZMFSNVTVGWCNRL-INIZCTEOSA-N 312.413 2.909 30 1 DFEF COc1ccc(C#C/C(C)=C/CO/N=C2\CN3CC[C@@H]2C3)cc1 27712464 GZKRTTMTYORGJF-PPGYWVJYSA-N 310.397 2.701 30 1 DFEF COC(=O)CCc1ccc2c(c1)C(c1ccccc1)=CC(=O)C2=O 13443954 NOHCJPKDXGWJGF-UHFFFAOYSA-N 320.344 2.989 30 1 DFEF CCN(CC)CC#CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1 29416872 BYCNMTKGLUWHIK-CQSZACIVSA-N 323.820 2.996 30 1 DFEF C=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@H](C)C[C@@H](OC(=O)CC)[C@H]12 2356479542 UWHSSEZSYDEGAH-AVSSEUARSA-N 320.385 2.741 30 1 DFEF COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1ccccc1 101026814 DCZXCMQWAVEQGA-UYHRCOAUSA-N 307.393 2.620 30 1 DFEF O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1\Nc2ccccc2C1=O 100430154 YFTKPQAGBWEEEC-BUHFOSPRSA-N 307.265 2.566 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c(C)nn(CC(=O)O)c1C 587902223 ALZSAEVMPSUUQU-UHFFFAOYSA-N 318.760 2.646 30 1 DFEF COC(=O)c1nc(C#Cc2cc(Cl)ccc2OC)ccc1N 587910443 AVKSOJGWDNHZAD-UHFFFAOYSA-N 316.744 2.512 30 1 DFEF C=C[C@H](O)C#CC#C[C@H](OC(C)=O)[C@@H]1O[C@H]1CCCCCCC 100778829 GWHBQXMCXHWXBO-VJANTYMQSA-N 318.413 2.600 30 1 DFEF endogenous,in-man C#CCNC[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl 103201237 DYSWLXHZWGAKMM-NSHDSACASA-N 309.200 2.592 30 1 DFEF C=C1C(=O)[C@@]23CC[C@@H]4[C@H](C(=O)O)CCC[C@]4(C)[C@@H]2[C@H](O)C[C@H]1C3 2356683216 MCLDMHGESBLWKR-FGBSOEKTSA-N 318.413 2.800 30 1 DFEF CC[C@H](O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]2O[C@@H]2[C@H]1C=CCCCCC(=O)O 2356791382 GPMZZMPGGQCIEV-SEYGXPAZSA-N 308.418 2.998 30 1 DFEF CC(C)[C@]12O[C@H]1C(=O)C1=C3NC(=O)C4=C3[C@@](C)(CC=C12)CCC4 2356827017 HMQZMPJIWRCDOL-QXAKKESOSA-N 311.381 2.564 30 1 DFEF CN1C(=O)N(c2cnc(C#Cc3ccccc3)cn2)CC1(C)C 144064804 RBFAFSYSUQNPLJ-UHFFFAOYSA-N 306.369 2.527 30 1 DFEF CCn1cc(C#Cc2cc(Cl)ccc2OC)c(C(=O)OC)n1 587909121 KADPVHOAZXXQFR-UHFFFAOYSA-N 318.760 2.751 30 1 DFEF N#Cc1ccc(Nc2nc(N)nc(Cc3ccccc3)n2)cc1 5934301 NNKCLJJSZAUABQ-UHFFFAOYSA-N 302.341 2.660 30 1 DFEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O 1857742027 YQDZGFAYWGWSJK-QMGHHKNQSA-N 304.430 2.850 30 1 DFEF CC[C@H](CO)/N=C/C1=C(O)[C@H](C(=O)c2ccccc2)CCC1=O 101765762 CZBUGKDYZVVMSA-SLJPQEBISA-N 315.369 2.502 30 1 DFEF COc1cccc(CN2C(=O)/C(=C(/C)O)C(=O)[C@@H]2CC(C)C)c1 101463255 PWXVUVZUDKJNTI-JORMNFRLSA-N 317.385 2.853 30 1 DFEF CC(C)[C@@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O 26024025 JAAZJNRRIZXSHL-IACUBPJLSA-N 309.431 2.562 30 1 DFEF CN(C)CCC/N=C(\O)c1cccc(-c2ccc3nncn3c2)c1 61928175 OZLNTUVMDKNKLG-UHFFFAOYSA-N 323.400 2.653 30 3 DFEF Cc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1Cl 653786674 GQZGLBVLOYTYEW-LBPRGKRZSA-N 313.785 2.690 30 1 DFEF C[C@@H](O)c1ncc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)s1 587022126 NSFDLNCKMKPKCG-RXMQYKEDSA-N 305.750 2.660 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(N(C)C(C)=O)nc1 587908323 QNCCOHILONCOAY-UHFFFAOYSA-N 315.760 2.521 30 1 DFEF Cc1cc(N/C(=N/C(C)(C)C)NCCO)c2ccccc2n1 5419563 UNQUVONLVUVHLK-UHFFFAOYSA-N 300.406 2.692 30 1 DFEF N#Cc1ccc2c(c1)C[C@@H](Cn1cc(Cc3ccccc3)nn1)O2 45286675 PPPBVBWRDALBIG-SFHVURJKSA-N 316.364 2.744 30 1 DFEF C=CCc1ccc(OCCCCCN2CCNCC2)c(OC)c1 84741492 LXHBWKWEWUGALU-UHFFFAOYSA-N 318.461 2.878 30 1 DFEF C/C=C/C#CC#C/C=C\C=C/C[C@H](CCOC(C)=O)OC(C)=O 238787731 VFLBRKFVSDXIMN-IXIFMLSSSA-N 314.381 2.957 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(C#N)cc1)([C@@H](C)O)O2 587387240 OVSCFVOFKVVDGR-CWTRNNRKSA-N 322.364 2.690 30 1 DFEF C#Cc1ccc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)c(F)c1 963037293 VMFYZCBMKGJLBE-ZUOKHONESA-N 320.367 2.950 30 1 DFEF CC(C)=CCCC(C)=C[C@@H]1OC(=O)C[C@]12C[C@H](O)C=CC2=O 2356504975 LZYGZWJAFQLDDH-HFTRVMKXSA-N 304.386 2.871 30 1 DFEF O=C1C=CC=C/C1=C\N[C@@H]1CCCC[C@H]1N/C=C1\C=CC=CC1=O 104006142 UMFKWWUWHPZNCF-BYKFRXHUSA-N 322.408 2.635 30 3 DFEF N#Cc1c(-c2ccccn2)c2c([nH]c1=O)-c1ccccc1OC2 28882958 IGVXYJHPNDGOQC-UHFFFAOYSA-N 301.305 2.868 30 1 DFEF C=CC[C@H](/C=C/c1ccccc1)n1cc(/C=C/C(=O)NO)nn1 72177424 QMMZZRBRXXVTHB-ZFTUXJPWSA-N 310.357 2.627 30 1 DFEF N#Cc1cccc2nc(COc3ccc([N+](=O)[O-])cc3C=O)[nH]c12 587269490 OQAOQRFUFVNKFM-UHFFFAOYSA-N 322.280 2.734 30 1 DFEF CC(C)=CC(=O)C=C(C)[C@H]1C[C@@]23CC(=O)O[C@@H]2CC[C@@]1(O)C3 2356405778 DUORWLXYJWBWIM-XYVMCAHJSA-N 304.386 2.705 30 1 DFEF Cn1cc(/C=C/C(=O)c2ccsc2)cc1/C=C/C(=O)NO 40379297 VOTZQPIFNXRFJU-ZUVMSYQZSA-N 302.355 2.501 30 1 DFEF Cc1csc(NC(=O)[C@]2(C)CCN2C(=O)C(C)C)c1C#N 61904927 MGQNXPXXZVCREI-HNNXBMFYSA-N 305.403 2.514 30 3 DFEF COCCCNC1=CC(=O)c2ccc(-c3ccccc3)nc2C1=O 29054881 SJKWTFQBFDOJPG-UHFFFAOYSA-N 322.364 2.638 30 1 DFEF C/C(=C\C=C\[C@@H](C)O)C(=O)C[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 34206288 RNQRMJVOBFMAQT-HIZAEQHVSA-N 308.418 2.538 30 1 DFEF CC(=O)C1=C(C)N=C(SCCC(=O)O)N[C@@H]1c1ccccc1 98084774 UKKLVFSCEPWYNJ-OAHLLOKOSA-N 318.398 2.758 30 1 DFEF CCOC(=O)c1ocnc1C#Cc1cc(Cl)ccc1OC 587912977 DRTHRBBIINCFKM-UHFFFAOYSA-N 305.717 2.913 30 1 DFEF Cc1cccc(C(=O)/C=C/c2cc(/C=C/C(=O)NO)n(C)c2)c1 13528539 LQRIUDDJWJYCRU-CDJQDVQCSA-N 310.353 2.748 30 1 DFEF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccccc1 169350458 DCZXCMQWAVEQGA-DHEXQVBPSA-N 307.393 2.620 30 1 DFEF O=C1CCCC2=C1[C@H](c1ccc(F)cc1)N1C(=O)CSC1=N2 6536160 SXFKTKRRZVFQEQ-HNNXBMFYSA-N 316.357 2.819 30 1 DFEF C=C(C)[C@@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(=O)CC(C)(C)O 2356643845 IUNFURJUEQTGOL-DLBZAZTESA-N 318.369 2.972 30 1 DFEF COc1cc(C(=O)O)cc(C#Cc2cc(Cl)ccc2OC)n1 587910624 KQTGICYXGYPFJM-UHFFFAOYSA-N 317.728 2.850 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn([C@@H](C)C(=O)O)c1C 587902744 OQOYDICQUBTWKM-NSHDSACASA-N 318.760 2.899 30 1 DFEF N#C[C-]1C(=N)Oc2cc([N+](=O)[O-])ccc2[C@H]1c1cccc(O)c1 169730647 ILOLQCHZOVCEGO-OAHLLOKOSA-N 308.273 2.900 30 1 DFEF CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1 1857554622 VPIZCATWBQGZCY-UHFFFAOYSA-N 315.367 2.607 30 1 DFEF C=CCNC(=O)N1CCC[C@H](C(=O)c2cc(F)ccc2OC)C1 12573861 HHBRFKKOPNZAOQ-LBPRGKRZSA-N 320.364 2.625 30 1 DFEF C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)C(=O)O[C@@H](O)[C@@]4(C)[C@H]2CC[C@@H]1C3 13336070 QINXJSIKYUBGSE-WAWNMPOWSA-N 320.429 2.638 30 1 DFEF in-man Cc1ccc(CN2C(=O)[C@@H]([C@H](C#N)C(=O)O)c3ccccc32)cc1 13494106 CBKGKRSEMOYUPU-DOTOQJQBSA-N 320.348 2.850 30 1 DFEF COC1=C(C)C(=O)c2c(cc(O)c(CC=C(C)C)c2O)C1=O 14815265 DZMXLHINHRMDEG-UHFFFAOYSA-N 302.326 2.906 30 1 DFEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cnn(CCCN)c1C 587903061 VSTRRGRBRGBOJO-UHFFFAOYSA-N 303.793 2.602 30 1 DFEF O=C1C=CC=C/C1=C\N[C@H]1CCCC[C@H]1N/C=C1\C=CC=CC1=O 104006138 UMFKWWUWHPZNCF-JHKMRUOLSA-N 322.408 2.635 30 3 DFEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C/c1ccccc1 103172224 QEKLRVVJFNRHRT-XNHPLOEXSA-N 312.369 2.671 30 1 DFEF CCCCCC/N=C(N)/N=C(\N)NCc1ccc(Cl)cc1 29462623 NALYJDPOQKHDRF-UHFFFAOYSA-N 309.845 2.639 30 1 DFEF C=C[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)CCC[C@]2(C)[C@@H]13 2356594568 DTNAVVKBJYWEIO-VZKYEUNXSA-N 300.354 2.702 30 1 DFEF CC(C)[C@]12C[C@@H]3CC[C@@H]4C5=C(CC[C@@H]4[C@]34O[C@@H]4[C@@H]1O2)C(=O)OC5 2356714993 BSBPVIYABZQDMR-WQOBPVACSA-N 316.397 2.611 30 1 DFEF CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccccc1 43300183 VDHPPBXSLIQPND-DPYIKZRWSA-N 319.445 2.898 30 1 DFEF COC1=C(OC)C(=O)C(C/C=C(\C)CCCC(C)=O)=CC1=O 238772449 ZEHKJBVBJSUVCL-DHZHZOJOSA-N 306.358 2.665 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c(C)nn([N+](=O)[O-])c1C 587903240 XZFODSBWMPHGKB-UHFFFAOYSA-N 305.721 2.602 30 1 DFEF C#CCCOC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598805 VJPQIOBCXCDPCX-IAGOWNOFSA-N 324.332 2.762 30 1 DFEF N#C[C@H](C(=O)O)[C@H]1C(=O)N(Cc2ccccc2)c2ccccc21 13494093 MPAKLVVWDVUEFG-HOCLYGCPSA-N 306.321 2.541 30 1 DFEF C/C(O)=C1\C(=O)[C@H](CC(C)C)N(Cc2ccc(F)cc2)C1=O 101452493 LRNZISHTASALBU-XFNCEPBJSA-N 305.349 2.984 30 1 DFEF N#Cc1cc(O)cc(-c2nc3cc(Br)ncc3[nH]2)c1 587191004 MDHLRFSQFYXYSS-UHFFFAOYSA-N 315.130 2.965 30 1 DFEF CCCC[C@H](CC(=O)NO)c1nc(Cc2ccc(F)cc2)no1 203341391 NPHICFLHFQUZKX-GFCCVEGCSA-N 321.352 2.969 30 1 DFEF in-vitro CCOc1ccc(/C(O)=C2\C(=O)CN([C@H](C)CC)C2=O)cc1 103296137 OSQAARIXVQMJTK-YZSSSTSJSA-N 303.358 2.564 30 1 DFEF CC1=CC(=O)C[C@H](C)[C@]12CC[C@@](O)([C@]1(C)COC(C)(C)O1)C2 2356740433 IMLULKFPSSTWEH-MGHWNKPDSA-N 308.418 2.985 30 1 DFEF CN(C)C(=O)c1ccc2nc(-c3cc(O)cc(C#N)c3)[nH]c2c1 587191932 UPDVZMBOGNGLGO-UHFFFAOYSA-N 306.325 2.509 30 1 DFEF C=CCOC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589749 AAHLDNUNYCVCEH-JKSUJKDBSA-N 312.321 2.925 30 1 DFEF C=CCN(C(C)=O)C1=NN(C(C)=O)[C@H](/C=C/c2ccco2)S1 169338389 DIWYDKFOADYKMS-NPQIQWPPSA-N 319.386 2.520 30 1 DFEF O=C1C2=C(NC(=S)N[C@@H]2c2cccc(F)c2)c2ccccc21 101466617 UATUZHBLNDHYJN-CQSZACIVSA-N 310.353 2.952 30 1 DFEF CNC(=O)/C(=N/OC)c1cc(F)ccc1Oc1ccccc1 103199741 UONCURNTBHRWRW-XDJHFCHBSA-N 302.305 2.715 30 1 DFEF CC(=O)Nc1ccc(C(=N/Nc2ccccc2)/N=N/C(=N)N)cc1 66114130 LURSAMBXXOWEPD-QYINSJCOSA-N 323.360 2.764 30 1 DFEF CCCCCCCCCCCC[C@H](O)[C@@]1(O)C(=O)C=C[C@H]1O 85584348 BBWLIRJDGKYFLE-JZXOWHBKSA-N 312.450 2.889 30 1 DFEF COn1c(-c2ccccc2)c(CO)c2cc(C#N)c(C#N)cc21 653852850 WTQVRTGDBRIUSX-UHFFFAOYSA-N 303.321 2.602 30 1 DFEF C#Cc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1 13862513 ALNGSPYXMWULHG-UHFFFAOYSA-N 316.408 2.638 30 1 DFEF CC#CC#C/C=C1\C=C[C@]2(CC[C@@H](OC(=O)CC(C)C)CO2)O1 15274180 OREUTJZDPOZILC-YBFUFRCZSA-N 314.381 2.948 30 1 DFEF C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC 29567737 JBPOEAXDLNNAQQ-UHFFFAOYSA-N 310.401 2.697 30 1 DFEF O=C1C2=C(C(=O)c3ccccc31)[C@H]1Oc3ccccc3[C@@H]1CO2 72141561 BUEHOQICFGQBNY-UGSOOPFHSA-N 304.301 2.895 30 1 DFEF in-vivo N#Cc1cccc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c12 587035301 RPAKGZRSMBRJIJ-UHFFFAOYSA-N 322.393 2.915 30 1 DFEF Cc1ccc(C(=O)/C=C\c2nc3ccc(C(N)=O)cc3[nH]2)cc1 587966874 YWWRCDCKNHMJCV-HJWRWDBZSA-N 305.337 2.866 30 1 DFEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccccc1 2356439620 XKVZZOSPMGDKGZ-YCPHGPKFSA-N 301.459 2.869 30 1 DFEF CC(=O)O[C@H]1C=C(C(=O)O)CCC=C(C)C(=O)C=CC1(C)C 2356388981 CAWJVIXEBADTAC-HNNXBMFYSA-N 306.358 2.821 30 1 DFEF C=C1CC=C[C@@]2(C)CC3=C(C[C@@H]12)C(=O)C(OC)=C(OC)C3=O 2356780746 GFWSTYAKNHELSQ-UGSOOPFHSA-N 300.354 2.872 30 1 DFEF Cc1sc([C@@]2(C)OC(C(=O)O)=CC2=O)cc1Br 38151373 YFPAONQFZGAYEZ-NSHDSACASA-N 317.160 2.602 30 1 DFEF CC1(C)Oc2cc(OC(=O)c3cccc(C#N)c3)ccc2C[C@@H]1O 72176185 OSAHOUFBMXGQCF-KRWDZBQOSA-N 323.348 2.852 30 1 DFEF CCCCCCCCOC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C 36338605 ZTANFHVWOWCBLM-AWEZNQCLSA-O 317.450 2.623 30 1 DFEF C#Cc1cccc(NC[C@@H](O)c2cccc(OC(=O)N(C)C)c2)c1 1911578739 GXGSHWQIESYXCG-GOSISDBHSA-N 324.380 2.874 30 1 DFEF COc1ccc(C(=O)NO)cc1C(=O)Nc1ccc(Cl)cc1 1772573773 KNERULXWBNHIGT-UHFFFAOYSA-N 320.732 2.720 30 1 DFEF Cn1cc(/C=C/C(=O)c2ccccc2F)cc1/C=C/C(=O)NO 13643573 JGQDWDDTPAAXBN-CDJQDVQCSA-N 314.316 2.579 30 1 DFEF C[C@H](/N=C1\C=C(O)c2cccnc2C1=O)[C@@H](O)c1ccccc1 100897938 LIMIJZWHZNGVBU-DFYNRFHESA-N 308.337 2.740 30 1 DFEF CC(C)[C@]12C[C@@H]3CC[C@@H]4C5=C(CC[C@@H]4[C@]34O[C@@H]4[C@H]1O2)C(=O)OC5 2356714992 BSBPVIYABZQDMR-RIJNURQLSA-N 316.397 2.611 30 1 DFEF C=C[C@]1(CO)C=C2C(=O)C[C@@H]3C(=C)C[C@H](O)C[C@]3(C)[C@H]2CC1 2356750930 NTLSGHPTRCGGDD-BPFKQRPKSA-N 302.414 2.794 30 1 DFEF O=C1c2ncc3c(ccn3Cc3ccc(F)cc3)c2CCN1O 34639952 HGQYOZCRJRVYCP-UHFFFAOYSA-N 311.316 2.611 30 1 DFEF C/C(=N\NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccccn1 84653211 NPHJRKXEZJAUIL-LICLKQGHSA-N 315.358 2.700 30 1 DFEF COc1cc(/C=C/C(=O)O/N=C/c2ccco2)cc2c1OCO2 473121257 GOISCXGAOFYRRD-ZIAPQUINSA-N 315.281 2.607 30 1 DFEF COc1cc(OC)cc(C2=C3C(=O)ON=C3CC(C)(C)O2)c1 1772583844 ONZVGVABUZNKGL-UHFFFAOYSA-N 303.314 2.527 30 1 DFEF C=CCSc1nc2n(-c3ccc(C)c(C)c3)[nH]cc-2c(=O)n1 12732127 RLWIPSAJJHLMKN-UHFFFAOYSA-N 312.398 2.955 30 3 DFEF O=C(NO)[C@H](c1ccc(-c2ncccn2)cc1)c1ccccc1F 1857609497 YSZMJCICKWAAGT-MRXNPFEDSA-N 323.327 2.920 30 1 DFEF O=C(/C=C(O)/C=C/c1cc(O)ccc1O)c1ccc(O)cc1O 1857753590 TZBOFWTVDMXIHG-MDSPKWFRSA-N 314.293 2.847 30 1 DFEF Cc1cc(CN2CCC3(CC2)OC=C(c2ccccc2)C3=O)on1 26291297 AEQMAVWTHJZYEX-UHFFFAOYSA-N 324.380 2.958 30 1 DFEF Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(C#N)ccnc21 1772601430 UAVOZSIHGYSYEZ-UHFFFAOYSA-N 317.396 2.522 30 1 DFEF O=C(O)c1cc(NC(=O)[C@H](CS)Cc2cccnc2)cs1 19570 AXGWTPCMVIVBIW-JTQLQIEISA-N 322.411 2.569 30 1 DFEF CCCCCCCCCCCCn1c(=O)[nH]c(N)c(N)c1=O 1552346 SFWRNRUGIOGGGA-UHFFFAOYSA-N 310.442 2.622 30 1 DFEF O=C(O)C(=O)/C=C(\O)c1cccc(Cc2ccccc2F)c1 5974371 BXXLOISPRMUOPQ-GDNBJRDFSA-N 300.285 2.969 30 1 DFEF N#Cc1csc(NC(=S)NCCc2c(F)cccc2F)n1 13744915 GDGAUOBZPMXAIE-UHFFFAOYSA-N 324.381 2.822 30 1 DFEF C=CCn1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)OC)CN(C)[C@@H]1C2 29486146 KPXSJGBSVOMSBS-QGPMSJSTSA-N 324.424 2.960 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)([C@@H]1CCCOC1)O2 587387232 OQIQAUDWYXMGQM-SJKOYZFVSA-N 300.358 2.622 30 1 DFEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccn1 587905312 QAYQTGXPWVHSPY-UHFFFAOYSA-N 301.729 2.930 30 1 DFEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cnc1O 587909576 UZZVHCHMWPDGIK-UHFFFAOYSA-N 317.728 2.636 30 1 DFEF C#C[C@]1(O)C[C@@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C)[C@H]2C1 29481893 BSPAFVDFUSGBNP-YRQPXTNQSA-N 312.453 2.978 30 1 DFEF CN1C(=N)N[C@](C)(c2ccc(-c3cccc(C#N)c3)s2)CC1=O 95573102 DVRHLQBEXRCOIC-KRWDZBQOSA-N 324.409 2.888 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc([S@](C)=O)cn1 587919886 ZSRMGCSQZGCAQL-FQEVSTJZSA-N 305.786 2.881 30 1 DFEF CC(C)C(=O)N1CCO[C@@H]2[C@H]1c1cc(C#N)ccc1OC2(C)C 27523939 OGWVRYVZHVASIK-HZPDHXFCSA-N 314.385 2.654 30 1 DFEF CCNC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]13C[C@@H](C=O)C(C(=O)O)=C3C2 2356535061 NBMYGUUOMXQQFL-RDLJHEDLSA-N 305.418 2.638 30 1 DFEF C=C1C(=O)[C@]2(C(=O)NCc3ccc(OC)cc3)CC[C@H]1C2(C)C 28397454 SRODBCBRXPDNNV-BEFAXECRSA-N 313.397 2.873 30 1 DFEF C=C[C@@H]1CNCC[C@@H]1CC(=O)c1[nH]c2ccccc2c1CCO 13396998 DPFKPQCJYMDGGR-ZIAGYGMSSA-N 312.413 2.687 30 1 DFEF biogenic COc1ccc(C#Cc2cc(Cl)ccc2OC)c(C(N)=O)c1 587901088 VCVOKFJFKIYDMW-UHFFFAOYSA-N 315.756 2.856 30 1 DFEF NC(N)=Nc1ncc(Cl)cc1/C=C/c1ccc2c(c1)OCO2 13436575 XHASJBWDTDCABE-HNQUOIGGSA-N 316.748 2.539 30 1 DFEF Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/O)ccc2[nH]1 14949831 SIALLQRYFKSGBD-PTXOJBNSSA-N 301.281 2.588 30 1 DFEF CCCCCCCCCCCCNc1[nH]c(=O)[nH]c(=O)c1N 1552347 JUWMWSHZPLUFAF-UHFFFAOYSA-N 310.442 2.978 30 1 DFEF CC(C)(C)NC[C@H](O)CO/N=C(/CC(=O)C(C)(C)C)C1CC1 100772335 AXLGFLQIRQDHMV-ISNHLSKGSA-N 312.454 2.523 30 1 DFEF Nc1oc2ccccc2c(=O)c1/C=N/Nc1ccc(C(=O)O)cc1 103222271 ONTNIOLFWQEALR-DJKKODMXSA-N 323.308 2.519 30 1 DFEF C=C[C@H](c1ccccc1)[C@H]1C(=O)CC2(CCOCC2)OC1=O 58615991 NETWCKSATDQSSV-ZBFHGGJFSA-N 300.354 2.638 30 1 DFEF CCCc1ccc(OC2=CNN/C2=C2\C=CC(=O)C=C2O)cc1 100444994 CNUSKLVXMMLXQB-OBGWFSINSA-N 310.353 2.802 30 3 DFEF FC(F)(F)c1cccc(C#CCO/N=C2\CN3CC[C@H]2C3)c1 27711274 KEYPTCOZFRABJT-YJJAPZNASA-N 308.303 2.765 30 1 DFEF CC(C)C[C@H](NC(=O)OCCCC1CCCC1)C(=O)NCC#N 82065184 LOMAAQWWJBXWOD-HNNXBMFYSA-N 323.437 2.737 30 1 DFEF COc1cc2c3c(c1)O[C@@H](c1cccc(C#N)c1O)[C@@H](C2)C3=O 587430516 VBRIFNCRMIVVEZ-UGSOOPFHSA-N 307.305 2.761 30 1 DFEF CCS(=O)(=O)Nc1ccc2c(c1)/C(=N/O)c1ccccc1-2 63539210 PQUNEYJUWFRWRP-FOCLMDBBSA-N 302.355 2.655 30 1 DFEF C#C[C@]1(O)CC[C@@H]2[C@H]3[C@H](CC[C@@]21C)c1ccc(O)cc1C[C@H]3O 2356683417 UTFFARAFGUSCPI-YRYYUTHUSA-N 312.409 2.583 30 1 DFEF CC1(C)CC(=NN=C(N)N)C(CC(=O)c2ccccc2)=C(O)C1 254048214 XHMOOVJSDVKISF-UHFFFAOYSA-N 314.389 2.521 30 1 DFEF N#Cc1cc([N+](=O)[O-])c2sc(C(=O)N3CCCCC3)nc2c1 653786076 KMRPDDKDPZQQNT-UHFFFAOYSA-N 316.342 2.702 30 1 DFEF CC(C)(O)Cc1cn(CC/N=C2\C[C@H]3CC[C@]2(C)C3(C)C)nn1 1772620959 KOISQNGVHTTWPR-BCTXPDLRSA-N 318.465 2.879 30 1 DFEF C=C[C@@H]1[C@@]2(C)C=CC(=O)[C@@]1(C)[C@]1(C)O[C@@H]3C(=CC)C(=O)O[C@H]3[C@@H]21 2356505509 GZIJJRCTNVDSSI-YDPMFSNKSA-N 314.381 2.599 30 1 DFEF OC[C@H](O)C#CC#CCCCCCCC#CC=CBr 2356564229 VNGBJHIEIWROOZ-MRXNPFEDSA-N 323.230 2.599 30 1 DFEF O=[S@]1NC(Cc2ccc3c(C(F)(F)F)cccc3c2)=NO1 34347650 FVOQTFJKCZGTLV-NRFANRHFSA-N 314.288 2.913 30 1 DFEF N#Cc1ccc2c(c1)C[C@H](Cn1cc(-c3ccccc3)nn1)O2 45318087 YDVIYTLPZUKCOI-MRXNPFEDSA-N 302.337 2.820 30 1 DFEF C=C(C)CO[C@H]1CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587441227 FLHKIGXMFLEUDD-XUWXXGDYSA-N 300.354 2.937 30 1 DFEF CC/C=C/C=C\[C@]1(C)OC(OC)=C(C(=O)C[C@H](C)OC)C1=O 238781257 LHMJRRLGZPCRAH-QNJUPUPNSA-N 308.374 2.719 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(C(N)=O)cc1OC 587900924 SCDYRGDPRIFFRV-UHFFFAOYSA-N 315.756 2.856 30 1 DFEF C=CCN(C[C@@H]1CC(=O)c2cc(C)cc(N)c2O1)C(=O)OCC 587388132 WRLCVDMYXYBFPR-LBPRGKRZSA-N 318.373 2.556 30 1 DFEF N#Cc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1 13737676 WUNFRAAMBTVEBT-UHFFFAOYSA-N 304.309 2.842 30 1 DFEF O=C1C=CC=C/C1=C1\N=C(NC[C@H]2CCCO2)c2ccccc2N1 100564994 LDLZPTJYNCMBSD-PETKRDDUSA-N 321.380 2.534 30 3 DFEF N#Cc1c2c(c(S)sc1=N)CN(Cc1ccccc1)CC2 101840211 QACNOOBCXBTCKN-UHFFFAOYSA-N 313.451 2.946 30 1 DFEF COc1cc2c(cc1C)C(=O)C[C@@H]1C2=CC(=O)[C@H](O)C1(C)C 105578243 BTDAOPUGXVSATO-DYVFJYSZSA-N 300.354 2.559 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC2=C(C)C(=O)C=C[C@@]2(C)C[C@H]1OC(C)=O 2356521121 KSMLAQFAYAMNQE-XCRHUMRWSA-N 318.369 2.519 30 1 DFEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(=O)C2)N1 587822995 NVTHHYLWYOSLTB-RTHLEPHNSA-N 310.166 2.847 30 1 DFEF C=C1O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(C)=O)[C@@H]2C1=C 2356401349 ZXWYHLPEHRKPMY-ZEQPFMGMSA-N 302.370 2.804 30 1 DFEF CNCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 28701844 BBVJGLVKAJWOKA-CYBMUJFWSA-N 324.425 2.519 30 1 DFEF C[C@H](CC(=O)/N=C(\N)NCCCc1cccnc1)c1ccccc1 169322655 BRGLCLCWSZIUEA-OAHLLOKOSA-N 324.428 2.639 30 1 DFEF C=CCn1c(SCc2ccccc2)nc(=O)c(CC)c1O 103570281 CDAPHQQCDFCRHA-UHFFFAOYSA-N 302.399 2.990 30 1 DFEF CC=C(C)C(=O)O[C@@H]1C(=O)C(C)=C[C@@H](OC(C)=O)[C@@H]1C(C)C 2356396788 WDXIVYKAXYKHCJ-YCPHGPKFSA-N 308.374 2.597 30 1 DFEF COc1ccc(C=C2SC(NN=CC(C)C)=NC2=O)cc1 2356850506 PQSHEKKAONROII-UHFFFAOYSA-N 303.387 2.897 30 1 DFEF COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2CC#CCF 73199396 FKGRGXGPHJMAIR-MLHJIOFPSA-N 315.388 2.769 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nn[nH]n2)cc1 587906752 RCGVGVRPCAGYPA-UHFFFAOYSA-N 310.744 2.929 30 1 DFEF N#Cc1ccc2c(C(=O)OCC34CCN(CC3)CC4)c[nH]c2c1 1772601889 IFZWNKCCRICTCA-UHFFFAOYSA-N 309.369 2.682 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3C[C@@H]4CC[C@@H]2[C@H]4C3)cc1 6005821 KGDFSOFNEIUXNM-ZURJRNCLSA-N 304.415 2.695 30 1 DFEF COC1=C(C)C(=O)c2c(c(CO)c(C)n2-c2ccccc2)C1=O 26982729 QIXKGMIKBPIGKU-UHFFFAOYSA-N 311.337 2.577 30 1 DFEF CC(=O)CCC=C(C)C=CC1=C(C)C(=O)C[C@@H](O)[C@@]1(C)C(=O)O 2356468769 PXXHDUBRLSPXSM-AEFFLSMTSA-N 320.385 2.599 30 1 DFEF C=C1[C@H](O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@@H]3O 238765715 SMJRKTGCQAVGTN-OYHGJPMPSA-N 320.473 2.889 30 1 DFEF Cc1ccccc1C#Cc1ccc(C(=O)N[C@H](C)C(C)(C)O)nc1 96933587 HWEIPNVKHNFUBM-OAHLLOKOSA-N 322.408 2.679 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cncc(F)c1C(=O)O 587917393 HYMIWCMREJJMAD-UHFFFAOYSA-N 305.692 2.981 30 1 DFEF C[S+](C)CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1 5764906 PMFZALLSVLZXMR-SFHVURJKSA-N 323.478 2.876 30 1 DFEF in-man N#Cc1ccc(OC[C@@H]2CC(=O)N(C3CCCCCC3)C2)nc1 36286281 GXTOUPRZPHKYIJ-OAHLLOKOSA-N 313.401 2.903 30 1 DFEF CC(C)=CCC/C(C)=C/[C@@H]1OC(=O)C[C@@]12C[C@@H](O)C=CC2=O 238757322 LZYGZWJAFQLDDH-NUEGROAYSA-N 304.386 2.871 30 1 DFEF CCN(CC)CCS/C(=N\O)c1nnc(-c2ccccc2)o1 28227478 ADWCZEKQZYSGGH-SDXDJHTJSA-N 320.418 2.947 30 1 DFEF C[C@]12[C@H](F)[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@H]2O 2356726273 SWCGYQXTFNYYSV-IQPTWIOHSA-N 320.404 2.574 30 1 DFEF C=C1[C@H]2CC[C@H]3[C@]4(C)[C@@H](O)OC(=O)C(C)(C)[C@H]4CC[C@]3(C2)[C@H]1O 257521879 QINXJSIKYUBGSE-SXSFCFGSSA-N 320.429 2.638 30 1 DFEF endogenous,in-man Cc1ccc(NC(=O)[C@@H](Cc2cccs2)/C(N)=N/O)cc1 4169780 XUDIJJWONVUZSB-ZDUSSCGKSA-N 303.387 2.600 30 3 DFEF O=c1ccc2cccc(OC/C(=N\O)c3ccc(F)cc3)c2[nH]1 28867776 FXUDFDPHPAEWGV-XSFVSMFZSA-N 312.300 2.925 30 1 DFEF CC(C)N(C(=O)[C@H](CC1CCCCC1)C(=O)NCC#N)C(C)C 33978386 ACKDTEGTSDREMR-MRXNPFEDSA-N 321.465 2.858 30 1 DFEF Cc1ccccc1C#C[C@H]1C[C@H](CN2CCCCC2)C(=O)N1C 38248025 DREIFUDPVGZIMM-MOPGFXCFSA-N 310.441 2.679 30 1 DFEF O=C1C=C(n2cc(-c3ccccc3)nn2)C(=O)c2ccccc21 84597116 JEJKJYMUGNKXFB-UHFFFAOYSA-N 301.305 2.865 30 1 DFEF COC1=C(OC)C(=O)C2=C(C[C@@H]3[C@@](C)(C2)C[C@H]2C[C@]23C)C1=O 238742454 NEJIHSOYOUJINI-DKOWRRDRSA-N 302.370 2.785 30 1 DFEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(O)n1 587903179 MDLILOXMTWJOKQ-UHFFFAOYSA-N 317.728 2.636 30 1 DFEF C=C(CO)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)/C(C)=C\C 13305849 UPSRXWDWIBMDPV-PABLWJOXSA-N 316.353 2.749 30 1 DFEF CC(C)Oc1ccc(Cl)cc1-c1ccc(C(=O)N=C(N)N)o1 13642730 YCVYRFKFCYYUKB-UHFFFAOYSA-N 321.764 2.801 30 1 DFEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(F)c(Cl)c1 2356357601 STFYOMPVCHFGTC-MBNYWOFBSA-N 320.795 2.553 30 1 DFEF COC(=O)[C@H]1C(O)=C(/C=N/c2ccc(N)cc2)C(=O)CC1(C)C 101840098 CKXPWDOVHHPOIX-MRGVZLDZSA-N 316.357 2.571 30 1 DFEF CCCCCCC[C@@H](C)C(O)=C1C(=O)N(C)[C@@](O)(CC)C1=O 2356582922 CHJNCFCQZIWLTK-SJKOYZFVSA-N 311.422 2.935 30 1 DFEF C=C1[C@H]2C[C@H](O)[C@H]3[C@](CC[C@H]4C(C)(C)[C@@H](O)CC[C@]43C)(C2)[C@@H]1O 2356604984 MQWPDQKLLPDSQK-RELJXXFQSA-N 320.473 2.888 30 1 DFEF CC(C)[C@H](NC(=O)c1ccc(C(=O)NO)cc1)c1ccccc1 1911581778 DAMCTUGVHREIJA-INIZCTEOSA-N 312.369 2.933 30 1 DFEF N/C(=N\c1cccc(CO[C@H]2CCNC2)c1)c1cccs1 223071484 OOJUYDKIKUNGMC-AWEZNQCLSA-N 301.415 2.664 30 1 DFEF CCCCCCCCCCCC[C@@H](O)/C=C/[C@@H](O)[C@@H](N)CO 96095124 LUZYTSCABOWJAC-FUXYQIOVSA-N 315.498 2.895 30 1 DFEF in-vitro CCN(C(=O)NCc1ccc(C(=O)NO)cc1)c1ccccc1 95578600 ARQAMTJPUBWYEU-UHFFFAOYSA-N 313.357 2.542 30 1 DFEF Oc1ccc(/C=N/c2ccc(N3CCOCC3)c(F)c2)cc1O 299866425 OYKFCACZZOHWDY-YBFXNURJSA-N 316.332 2.824 30 1 DFEF N#Cc1ccccc1SCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586965257 VCBMHKZAUFAWQW-UHFFFAOYSA-N 316.777 2.534 30 1 DFEF N#C[C@@H](C(=O)O)[C@H]1C(=O)N(Cc2ccc(F)cc2)c2ccccc21 13494098 BCEXTINXRJCDKM-ZBFHGGJFSA-N 324.311 2.680 30 1 DFEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2cncnc2)c1 14972343 MADQTLUXXWHNRP-KRWDZBQOSA-N 308.385 2.913 30 1 DFEF CCCCCCCCCCCCNC[C@@H]1OC[C@H](N)[C@H]1O 1857756547 ILMRIDGIWSFPGY-YESZJQIVSA-N 300.487 2.584 30 1 DFEF CC=C(C)C(=O)O[C@@H]1C(=O)C(C)=C[C@H](OC(C)=O)[C@H]1C(C)C 2356396787 WDXIVYKAXYKHCJ-LZWOXQAQSA-N 308.374 2.597 30 1 DFEF CCCCCCNC(=S)N/N=C/c1ccccc1C(=O)O 28705938 YMVUYYNLLPDGMT-GZTJUZNOSA-N 307.419 2.763 30 1 DFEF N#Cc1ccc(Nc2nc(N)c(C(=O)c3cccnc3)s2)cc1 96905496 YMMGLOXZNPWOCO-UHFFFAOYSA-N 321.365 2.967 30 1 DFEF C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CCO 587875553 XJNMYWCIFKHJBU-UHFFFAOYSA-N 312.196 2.594 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(CO)c(CO)c1 587903842 RBPNJPVIAGGTNX-UHFFFAOYSA-N 302.757 2.733 30 1 DFEF C[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1 210751122 PFFIEMXZEROLOA-LBPRGKRZSA-N 319.368 2.722 30 1 DFEF Cc1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cn1 148473086 QTMNAWOUZWEJCO-UHFFFAOYSA-N 301.353 2.532 30 1 DFEF N#Cc1cc(O)cc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1 587192251 XHRDRZWFWSCPHW-UHFFFAOYSA-N 307.309 2.968 30 1 DFEF CC[C@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C 13982538 GHMFVPOVQMEIHB-CORIIIEPSA-N 319.792 2.674 30 1 DFEF C[C@H](/N=C1/C=C(O)c2cccnc2C1=O)[C@H](O)c1ccccc1 5503422 LIMIJZWHZNGVBU-KKPWLECUSA-N 308.337 2.740 30 1 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@]2(C)[C@@H]1C(=O)C(C)=C[C@H]1O 2356411485 QEAMBMSEMFYHFI-UKGJQZDNSA-N 316.441 2.872 30 1 DFEF CC1=C2C=C3C(=O)c4cc(O)ccc4C(=O)[C@@]3(O)C(C)=C2CC1 38539146 LDRJNHRRFNKXLV-LJQANCHMSA-N 308.333 2.869 30 1 DFEF CN(C(=O)CCCc1ccccc1)c1ccc(C(=O)NO)cc1 13671707 SOKSHUZIQQASSU-UHFFFAOYSA-N 312.369 2.791 30 1 DFEF C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)[C@H](O)CC[C@@]3(O)[C@H]2CC1 2356334173 AURMIPBPIOKVRR-KRDRHDLTSA-N 302.414 2.936 30 1 DFEF C[C@]12CC[C@H](O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](O)C[C@H]12 2356658635 ZCKXZEHILIXDGE-MTXIWTEZSA-N 304.430 2.850 30 1 DFEF N#Cc1cc2nc(CCc3cccc([N+](=O)[O-])c3)[nH]c2cc1C#N 587270686 QKCGBBOMZYWCGG-UHFFFAOYSA-N 317.308 3.000 30 1 DFEF CNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)nc1 587913133 HZNZVCZLOVRENA-UHFFFAOYSA-N 300.745 2.503 30 1 DFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ncc(Cl)cn2)cc1 169706218 NOTMRCGYOOQDBL-LBPRGKRZSA-N 313.788 2.597 30 1 DFEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NC1CCCCC1 2356311360 IPHSNVYKFPAQMM-YCPHGPKFSA-N 307.507 2.680 30 1 DFEF COC(=O)N1CCC2(CC1)CC(O)(C#Cc1cccc(C)c1)C2 103273448 ILNMYSGPLVXPRM-UHFFFAOYSA-N 313.397 2.720 30 1 DFEF C[C@H](/N=C1\C=C(O)c2ncccc2C1=O)[C@H](O)c1ccccc1 100897894 HGDUFNXXQSQYHL-INWSIJLFSA-N 308.337 2.740 30 1 DFEF COC(=O)N1C[C@@H]2CC[C@@](O)(C#Cc3cccc(C)c3)C[C@H]2C1 103273407 KSUZOHBQEQTOLO-LNLFQRSKSA-N 313.397 2.576 30 1 DFEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cncc([N+](=O)[O-])c2[nH]1 587191959 VDQKDFISGQEBDT-VIFPVBQESA-N 309.285 2.878 30 1 DFEF C/C(=N\NC(=S)NCc1cccc(F)c1)c1ccccn1 169317602 GLMJACHXMCQTCD-YBFXNURJSA-N 302.378 2.609 30 1 DFEF C=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@H]3CC1 2356520194 DNOGTRGEAOSCKT-USOAJAOKSA-N 322.445 2.571 30 1 DFEF Cc1cc(NC2=CC(=O)[C@H](C(=O)OC(C)(C)C)[C@H](C)C2)no1 73311402 VEVOYSFTUUOAQI-YMTOWFKASA-N 306.362 2.846 30 1 DFEF C=CCCC/C=C\[C@@H](C#CC#C[C@H](C=C)OC(C)=O)OC(C)=O 238759830 BUMLZGQMIFTHPN-GPZRBPIUSA-N 314.381 2.955 30 1 DFEF CC[C@H](C)C(=O)C1=C(O)C(C)=C2OC(C)(C)C[C@@H]3O[C@]23C1=O 653795618 GKJWNXYCECGISB-AATZLJGDSA-N 306.358 2.607 30 1 DFEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)nc1 587913579 XOJFVLNCVBIIAW-UHFFFAOYSA-N 301.729 2.930 30 1 DFEF O=C(/C=C/C#Cc1ccccc1F)NC1=C(C(=O)O)CCCC1 1772632902 QNOWSKHLFSQCLS-WUXMJOGZSA-N 313.328 2.762 30 1 DFEF CCOC(=O)Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O 13735360 GBRVPNPUPMWSLK-VCHYOVAHSA-N 315.325 2.660 30 1 DFEF O=C1N[C@@H]2CCCC[C@@H]2N=C1/C=N/Nc1ccc(Cl)cc1 103274501 FLIDBFZLUKUMBZ-YDCWUURFSA-N 304.781 2.620 30 1 DFEF CN(C)c1ccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cn1 84654236 PZMLRWUSJWAIAG-SOFGYWHQSA-N 317.776 2.987 30 1 DFEF C=C[C@@H]1[C@]2(C)C=CC(=O)[C@@]1(C)[C@]1(C)O[C@@H]3/C(=C/C)C(=O)O[C@@H]3[C@H]21 238773351 GZIJJRCTNVDSSI-YQNKXUNUSA-N 314.381 2.599 30 1 DFEF C=C1[C@H]2C[C@H]3[C@@H]4N=C[C@@]5(C)CCC[C@@]46[C@H]5CC[C@@]3([C@H]1O)[C@@]6(O)C2 2356371406 YYGZDEFJEWISCO-YVENGSBOSA-N 313.441 2.714 30 1 DFEF C=C1CC[C@H]2CCC(=O)[C@@](O)([C@@H](O)CC(C)=CC(=O)C1)C2(C)C 2356409185 BGLFCTUQGKZUGQ-UCLAIMLFSA-N 320.429 2.729 30 1 DFEF C[C@H]1C=C[C@@H](CO)c2c(O)c3c(c(O)c21)C(C)(C)C=CC3=O 28874224 JWOBFTBMBKGBKH-UWVGGRQHSA-N 300.354 2.877 30 1 DFEF COC(=O)[C@H]1C(O)=C(/C=N/C2CCCCC2)C(=O)CC1(C)C 101669579 ILGMIVKIMKBMNE-YFEUJDIGSA-N 307.390 2.990 30 1 DFEF C=C(C)C[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1O 71411247 YVWYQSWHQOIBTK-HYVNUMGLSA-N 317.429 2.950 30 1 DFEF COc1cc(O)cc(OC)c1/C=C/C(=O)c1ccc(O)c(O)c1 238762715 SIULBRQCTCBXFC-GQCTYLIASA-N 316.309 2.717 30 1 DFEF C=C1c2[nH]c3ccccc3c2CCN2CC[C@H]1/C(=C/CO)C2=O 14649767 RJIRPHLZZULVHZ-KHAFMBKQSA-N 308.381 2.504 30 1 DFEF COC(=O)CSCCCCOC1=C(C)C(=O)S[C@H]1C 28330627 RABQWPYHDVEOPL-JTQLQIEISA-N 304.433 2.625 30 1 DFEF CC1=CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@@]2(O)C1 62611519 DAZPSZLIQWNPOM-HKUYNNGSSA-N 324.332 2.571 30 1 DFEF C=C[C@H](O)C#CC#CC[C@H](O)[C@@H](CCCCCCC)OC(C)=O 100783495 PNELZYLPPYPWTP-GBESFXJTSA-N 320.429 2.583 30 1 DFEF endogenous,in-man C=CCc1c(O)c2cccnc2n(-c2ccccc2OC)c1=O 101241910 FSIDLPDGVFULAV-UHFFFAOYSA-N 308.337 2.828 30 1 DFEF C=CCNC(=O)Nc1ccc2ncc(-c3ccc(O)cc3)nc2n1 142934812 YJKXDIOKQBBMGE-UHFFFAOYSA-N 321.340 2.705 30 1 DFEF CCCCCCC[C@H](C)C(O)=C1C(=O)N(C)[C@@](O)(CC)C1=O 2356582923 CHJNCFCQZIWLTK-YVEFUNNKSA-N 311.422 2.935 30 1 DFEF CCN(CC)C1=CC(=O)/C(=C/NNc2nc3ccccc3[nH]2)C=C1 13122833 AFKBSXMMMAXBRY-OUKQBFOZSA-N 323.400 2.728 30 3 DFEF CN(C)CCCCCCCCCCC(=O)N(O)CCC(=O)O 58568900 JMAMBDAGWDEOFX-UHFFFAOYSA-N 316.442 2.751 30 1 DFEF CC(C)CCCN1C(=O)[C@@H](CC(=O)NO)Sc2ccccc21 29253851 JRVGHEGQBXYFBY-CQSZACIVSA-N 322.430 2.826 30 1 DFEF CC=CC#CC#Cc1ccc([C@@H](COC(C)=O)OC(C)=O)s1 2356585547 SZRQIJOTIIDHCG-MRXNPFEDSA-N 316.378 2.846 30 1 DFEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O 2356778141 NJHXRWOUQCGQAV-MMGRNDMVSA-N 314.381 2.941 30 1 DFEF CCCC[C@]1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21 299836897 ORMOVGDPGYEWMD-IBGZPJMESA-N 323.396 2.507 30 1 DFEF C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)C(=O)O[C@H](O)[C@]4(C)[C@H]2CC[C@@H]1C3 15105587 QINXJSIKYUBGSE-JUFTWUBTSA-N 320.429 2.638 30 1 DFEF endogenous,in-man CCOC(=O)[C@H](CS)n1c(C)cc2c1CC(C)(C)CC2=O 28873133 HOHNBNMWRNKEQB-ZDUSSCGKSA-N 309.431 2.986 30 1 DFEF C=C[C@]1(C)C[C@@]2(OC)OC(=O)C(C)=C2C[C@H]1C(=C)C(=O)OC 2356508288 DZHOALNFRCVIHK-JCURWCKSSA-N 306.358 2.534 30 1 DFEF C#CCOC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 3188818 NGZKUXJFJAQWQH-UHFFFAOYSA-N 302.092 2.836 30 1 DFEF biogenic C=CCC(C)(C)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587954433 UYFTYMOVZFMPDT-UHFFFAOYSA-N 307.419 2.667 30 1 DFEF Cc1cccc2c(NCCCCCCC(=O)NO)ncnc12 1772644244 FGTKTZDANZHRLH-UHFFFAOYSA-N 302.378 2.806 30 1 DFEF C=CCN1C(=O)c2c(C)c3c(OC)cc(OC)cc3n2C1=O 13487566 CVHHYPIWPOFYIY-UHFFFAOYSA-N 300.314 2.577 30 1 DFEF CC1(C)CC(=O)C(C(=O)C/C=N/CCc2ccccc2)C(=O)C1 169694001 WWXABDOMOAMHNP-RGVLZGJSSA-N 313.397 2.834 30 1 DFEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@H](CC)CO)[C@H]3C[C@@H]12 169691283 MYEOACLALNDWBH-FTGINLBMSA-N 321.461 2.661 30 1 DFEF C#CCNC(=O)c1cc(C(=O)c2ccccc2)n2ccccc12 299830271 XYIXAYZRODGJNH-UHFFFAOYSA-N 302.333 2.533 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(C=O)c([N+](=O)[O-])c1 587909333 PBDDIWOWJHTTJS-UHFFFAOYSA-N 316.700 2.864 30 1 DFEF Cc1ccc(C(=O)/C=C/c2nc3ccc(C(N)=O)cc3[nH]2)cc1 587966872 YWWRCDCKNHMJCV-CMDGGOBGSA-N 305.337 2.866 30 1 DFEF C#CCNC(=O)c1cn(C)nc1Oc1cccc(C(F)(F)F)c1 103293474 DPJADPXKQDSQGP-UHFFFAOYSA-N 323.274 2.594 30 1 DFEF OC[C@@H](O)C#CC#CCCCCCCC#C/C=C\Br 38691764 VNGBJHIEIWROOZ-HECSCLNYSA-N 323.230 2.599 30 1 DFEF C[C@@]12CC[C@@H]3[C@H](C(=O)C=C4C=CCC[C@@]43CO)[C@H]1CCC2=O 253694141 ARFAFOAPBXHFTC-ZUJMEHAASA-N 300.398 2.836 30 1 DFEF CON=C(C(N)=O)c1ccccc1COc1cc(C)ccc1C 377846631 RAVZLEBNRHEGFV-UHFFFAOYSA-N 312.369 2.718 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc2[nH]c(=N)[nH]c(=N)c12 587911645 YVJBONWXLAKXLP-UHFFFAOYSA-N 324.771 2.517 30 1 DFEF COc1ccc(C=O)c(-c2nc3cc(C#N)ccc3[nH]2)c1OC 587787586 VZHVVWMAQYQARV-UHFFFAOYSA-N 307.309 2.931 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(Cc2nn[nH]n2)cc1 587905746 GYUKXFQPDNAEPO-UHFFFAOYSA-N 324.771 2.852 30 1 DFEF C=C(C#Cc1cc(Cl)ccc1OC)CN1CCN(C)CC1 587898969 QIPZXNMAILQWML-UHFFFAOYSA-N 304.821 2.504 30 1 DFEF CCOC(=O)c1ccc2nc(-c3ccc(O)c(C#N)c3)[nH]c2c1 587187113 BBTSNGRRXYTWBN-UHFFFAOYSA-N 307.309 2.984 30 1 DFEF Cc1cc(O)nc(SCC(=O)NCC2CCCCC2)c1C#N 13682816 ADIQPOLPZLTFFZ-UHFFFAOYSA-N 319.430 2.756 30 3 DFEF CN(CC#Cc1ccccc1)/C(N)=N/C(=O)/C=C/c1ccccc1 203471695 ZLYHIHVPRDWHML-CCEZHUSRSA-N 317.392 2.525 30 3 DFEF C[C@@H](N=C1C=C(O)c2cccnc2C1=O)[C@@H](O)c1ccccc1 1857622643 LIMIJZWHZNGVBU-PIGZYNQJSA-N 308.337 2.740 30 1 DFEF O=C1C=CC(Br)=C/C1=C\Nn1cnc2ccccc21 104029018 HQCOPSAZLLOCKY-CSKARUKUSA-N 316.158 2.881 30 3 DFEF CCOC1=CC(=O)/C(=C2\NC=NC=C2c2ccccc2OC)C=C1 104019858 IPFGHQLJFXYPOI-CYVLTUHYSA-N 322.364 2.981 30 3 DFEF CC(C)[C@]12O[C@@H]1C(=O)C1=C3NC(=O)C4=C3[C@](C)(CC=C12)CCC4 2356827016 HMQZMPJIWRCDOL-NZSAHSFTSA-N 311.381 2.564 30 1 DFEF C[C@@H]1C(C#N)(C#N)[C@]2(C#N)C(=N)O[C@]1(C)O[C@H]2c1ccccc1 138866185 YNQTYKJCVYDGNT-ONQXIZJVSA-N 306.325 2.661 30 1 DFEF Cc1ccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1C#N 587189121 YMVDVBRHWNVIJC-UHFFFAOYSA-N 304.309 2.741 30 1 DFEF C=CCc1cc(C(C)=O)c(O)cc1OCCCCCC(=O)NO 13650587 DTGNWOISUUXTQC-UHFFFAOYSA-N 321.373 2.768 30 1 DFEF COC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1OC 13732179 LUMHRPARGWISGD-RQZCQDPDSA-N 301.298 2.644 30 1 DFEF CC(C)C[C@H](NC(=O)[C@@H](CS)[C@H](C)c1ccccc1)C(=O)O 13735632 ZMDNTXJUQVHZCU-SNPRPXQTSA-N 323.458 2.952 30 1 DFEF C[C@@H](C(=O)N(C)O)c1ccc2c(c1)C(=O)c1ccccc1CO2 13745510 GXPVTRYNVKFRPA-LLVKDONJSA-N 311.337 2.761 30 1 DFEF CCCCCCCCc1cc2cn(COCCO)c(=O)nc2[nH]1 43990616 NAZNOQAFFZGQCT-UHFFFAOYSA-N 321.421 2.594 30 1 DFEF COC(=O)Cc1ncccc1C#Cc1cc(Cl)ccc1OC 587903185 MGGAVECILCQJMF-UHFFFAOYSA-N 315.756 2.859 30 1 DFEF CCCc1c(O)ccc2c1O[C@@](CC#N)([C@H]1CCOC1)CC2=O 587471110 ZIWBLPZQTHQESU-KPZWWZAWSA-N 315.369 2.999 30 1 DFEF COc1cc2c3c(c1)O[C@@](CC#N)([C@H]1CCCOC1)[C@@H](C2)C3=O 587427322 DDTOERUYFBJVRC-YEWDVWPNSA-N 313.353 2.522 30 1 DFEF CC(C)c1c(CCc2ccccc2)[nH]c2c(C#N)cnn2c1=O 1857545508 LRALPOPOKQRMOA-UHFFFAOYSA-N 306.369 2.803 30 1 DFEF C=CCCCC=C[C@H](C#CC#C[C@H](C=C)OC(C)=O)OC(C)=O 2356607153 BUMLZGQMIFTHPN-RBUKOAKNSA-N 314.381 2.955 30 1 DFEF CNC(=O)/C(=N/OC)c1c(OC)cccc1Oc1ccccc1 90191474 GLJYKDBEPGXKRM-KNTRCKAVSA-N 314.341 2.584 30 1 DFEF N#Cc1cc(-c2nc3cc4c(cc3[nH]2)OCCCO4)ccc1N 587248625 CQRXQRZHUARGHV-UHFFFAOYSA-N 306.325 2.845 30 1 DFEF CCCCCC[C@@H](C(=O)NO)[S@](=O)c1ccc(OC)cc1 13585922 FROMXYGXLCSILK-QKKBWIMNSA-N 313.419 2.647 30 1 DFEF N#Cc1c(N)cccc1S(=O)(=O)C1=CC=C[C@@H]2C=CC=C[C@H]12 14943495 IMLOSBHSKBZYSH-STQMWFEESA-N 310.378 2.726 30 1 DFEF CC#CC#C/C=C1\C=C[C@@]2(CC[C@H](OC(=O)CC(C)C)CO2)O1 15274183 OREUTJZDPOZILC-FINBKCLGSA-N 314.381 2.948 30 1 DFEF C=CCN1CCC[C@H]1CNC(=O)c1cccc(CCCF)c1 169333926 PFVOHXHHGRINAB-KRWDZBQOSA-N 304.409 2.969 30 1 DFEF CC/N=C(\N=C(\Nc1ccccc1)N1CCOCC1)C(C)C 29344160 SGNPWWHZTJKGKT-UHFFFAOYSA-N 302.422 2.861 30 1 DFEF CC(C)(C)COc1ncccc1/C(=N/O)NCc1cccnc1 72102876 TWKQYNHQDBYDLU-UHFFFAOYSA-N 314.389 2.827 30 1 DFEF CCCCCCC/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1 43409441 LSCQWGIPIAZWHA-DRXLFAFDSA-N 311.385 2.949 30 1 DFEF CN(C)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 49068511 BFRIBJACCUKTCE-UHFFFAOYSA-N 307.394 2.537 30 1 DFEF CC[C@]12CC[C@H]3N(C)c4ccccc4[C@]34CCN(C[C@H]3O[C@H]31)[C@H]24 238768698 MCOCUHRVJGWOJQ-UXXOSCIKSA-N 310.441 2.788 30 1 DFEF Cc1cccc(O)c1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 238756371 CUDPBJWHHKGYRP-OVCLIPMQSA-N 316.273 2.963 30 1 DFEF N#Cc1cc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2cc1C#N 587968371 AXQCLOFQCFNODI-QUNHYVIWSA-N 316.364 2.953 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(O)cc(C(N)=O)c1 587904308 IDXBDFCXTYIGOB-UHFFFAOYSA-N 301.729 2.553 30 1 DFEF N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(O)c1 13680809 ZZMQUHKNSLYCST-SWLSCSKDSA-N 304.415 2.930 30 1 DFEF CC(=O)O[C@@H]1C(C)=CCC[C@@]23O[C@H]2[C@@H](OC3=O)c2c(C)coc21 2356340824 YXNGCNVNGXWHLX-VWNJHIHFSA-N 318.325 2.668 30 1 DFEF COc1cccc(C#C/C(C)=C\CO/N=C2/CN3CC[C@H]2C3)c1 27719972 RQLWUVFUIBMGAI-BQHFXWHISA-N 310.397 2.701 30 1 DFEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@H]2O 2356442295 XBDIPICFPCBNBB-QMGHHKNQSA-N 302.414 2.626 30 1 DFEF CC(C)=CCC1=C(OS(C)(=O)=O)C(=O)c2ccccc2C1=O 84596093 CCUYZWUDPCOWBX-UHFFFAOYSA-N 320.366 2.652 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(O)c(C(=O)O)c1 587909119 JYRZBBCEDUJYNY-UHFFFAOYSA-N 303.701 2.547 30 1 DFEF Cc1ccccc1C(C)(C)c1nc2nc(C#N)c(C#N)nc2[nH]1 587955056 JECUVLOCRALYPH-UHFFFAOYSA-N 302.341 2.731 30 1 DFEF C#CCN1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587511950 AYBKCIAODRPOOG-UHFFFAOYSA-N 309.409 2.998 30 1 DFEF O[C@@H](CNc1nc2ccccc2[nH]1)CON=C(C1CC1)C1CC1 11422296 ZQIPEWCLUZKOGR-ZDUSSCGKSA-N 314.389 2.528 30 1 DFEF COc1cc(C(=O)/C=C/c2nc(O)c3ccccc3n2)ccc1O 1857568692 HFWMOAAKCNBEIR-CMDGGOBGSA-N 322.320 2.946 30 1 DFEF N#Cc1ccc2oc(=O)n(CC(=O)c3c[nH]c4ccccc34)c2c1 1857576281 VBYIRIIBJHUIPU-UHFFFAOYSA-N 317.304 2.830 30 1 DFEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1 4049585 GYFGQTPENUVZOU-SJLPKXTDSA-N 319.364 2.808 30 1 DFEF C/C=C\C#CC#C/C=C/C=C\C[C@H](CCOC(C)=O)OC(C)=O 238787732 VFLBRKFVSDXIMN-MPGOAWFLSA-N 314.381 2.957 30 1 DFEF C=C(CN(C)C)c1nc2c(Br)cnc(Cl)c2[nH]1 587191420 UTLJQRIXPZCFSW-UHFFFAOYSA-N 315.602 2.949 30 1 DFEF CCCCC#C[C@H]1C=C[C@H](Oc2ccc(OC)cc2)[C@H](CO)O1 7992605 YAQZTGRPZRYSJL-WDSOQIARSA-N 316.397 2.952 30 1 DFEF C#Cc1cccc(NC[C@H](O)c2cccc(OC(=O)N(C)C)c2)c1 1911578740 GXGSHWQIESYXCG-SFHVURJKSA-N 324.380 2.874 30 1 DFEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@H]3CN3)[C@@H]1CC[C@@H]2O 135667543 MEPHLDMUQLORBN-ADVLRGOMSA-N 315.457 2.831 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C[C@H](O)[C@H]2N 587908349 ZOQFNAPKWPKNRP-WMZOPIPTSA-N 313.784 2.665 30 1 DFEF C#CC=CCCCCCCCC=C(C(=O)OC)[C@H](O)[C@@H](C)O 2356398264 XGTQIFIOKWONJJ-NVXWUHKLSA-N 308.418 2.748 30 1 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C1=C(C[C@H](C)C1=O)[C@@H](O)[C@@]3(C)O)C2(C)C 2356550342 DUFLULHNEVXHJR-KBZLBEJKSA-N 316.441 2.872 30 1 DFEF C=C(C)[C@@H](OCC)[C@H](O)c1c(OC)ccc2ccc(=O)oc12 14611097 IVTGCAJLUCTRJZ-HZPDHXFCSA-N 304.342 2.816 30 1 DFEF biogenic C[C@H]1C[C@H]2CSC(N)=N[C@]2(c2cc(C#N)ccc2Cl)CO1 223176197 VYBHHQLXMCSOPJ-CCUNJIBTSA-N 321.833 2.893 30 1 DFEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@]5(C)CCC[C@@]4(OC5=O)[C@H]2CC[C@]1(O)C3 238759444 YPMWOUGODTXJSE-JWCLFHPSSA-N 316.397 2.539 30 1 DFEF CCC(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2ccccc2)[C@@H]1CO 95866535 IZRSZGBEBOEEGB-WSTZPKSXSA-N 320.392 2.942 30 1 DFEF CNc1ncc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)O 587909344 PPHWKFQFSLJCGV-UHFFFAOYSA-N 316.744 2.883 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cnc1O 587903627 VVFGRMFWKHPIGJ-UHFFFAOYSA-N 303.701 2.547 30 1 DFEF O=C(O)C(=O)/C=C(O)/C=C/c1cccn1Cc1cccc(F)c1 101031798 MMBSHFZVRDZASG-ZWWGVYCGSA-N 315.300 2.784 30 1 DFEF CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(CC#N)c1 28361220 FGYAUCAXQBHSEJ-UHFFFAOYSA-N 323.396 2.609 30 1 DFEF CCCCCC=CC1=CC(=O)[C@@H]2O[C@]2(CC=C(C)C(=O)O)[C@@H]1O 2356718779 GOKUWFBEIWEHHF-SOLBZPMBSA-N 320.385 2.552 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc2c(c1)NC(=O)CN2 587910254 RRMKRCVECFBRSK-UHFFFAOYSA-N 313.744 2.507 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)CN)cc1 587906518 IZWYMLKCXYOKPH-UHFFFAOYSA-N 314.772 2.646 30 1 DFEF Cc1cccc2cc(C(=O)C3C(=O)CCCC3=O)c(C#N)nc12 1772648897 YMXIEUOTJWJQSP-UHFFFAOYSA-N 306.321 2.536 30 1 DFEF CS(=O)(=O)c1ccc(C2=C(c3cccnc3)C(=O)CC2)cc1 7002 PKMFIFDWBWWDIQ-UHFFFAOYSA-N 313.378 2.759 30 1 DFEF CC[C@@H](C)/N=C(\O)C/N=C(\O)Cn1ccc2ccccc2c1=O 3896364 PIHXXHJDKDSEFT-GFCCVEGCSA-N 315.373 2.713 30 1 DFEF CCCCCCCCCCCCNC(=O)[C@@H](N)CCC(N)=O 43328161 SORJFUAWIMPICZ-HNNXBMFYSA-N 313.486 2.616 30 1 DFEF CCOC(=O)c1sc(N/N=C(\C)c2ccccn2)nc1C 96937532 HXVSXELBPPIAPZ-RQZCQDPDSA-N 304.375 2.859 30 1 DFEF C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@H]1[C@@H](CC)CCCC 473247437 CYIUHMSHHVOLDO-GUTXKFCHSA-N 311.447 2.669 30 1 DFEF COc1cc(OCc2nc3ccc(C#N)cc3[nH]2)ccc1[N+](=O)[O-] 587263712 ZJVFFNFVLQARAX-UHFFFAOYSA-N 324.296 2.930 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(F)cn1 587917995 YJTDBAZWADZVIB-UHFFFAOYSA-N 305.692 2.981 30 1 DFEF CCn1ncc2cc(N/C(C)=C3\C(=O)C=C(C)OC3=O)ccc21 1857547386 CSXVKOXOHOESOE-LFIBNONCSA-N 311.341 2.772 30 1 DFEF Cc1ccc(Nc2nc(=N)nc(Nc3ccc(C#N)cc3)[nH]2)cc1 1857767634 MRDDQFAMQGOFSP-UHFFFAOYSA-N 317.356 2.951 30 1 DFEF C=C([C@H](O)C=CC(C)(C)O)[C@@H]1C[C@H](O)[C@@]2(C)[C@H]1[C@H]1[C@@H](C)CC[C@H]12 2356413281 VUSWSCOSLIOLCY-VFMXKKDASA-N 320.473 2.910 30 1 DFEF O=C1C=CC=C/C1=C\Nn1c(-c2ccccc2F)n[nH]c1=S 137021596 HWMXPXNAUXENCM-MDZDMXLPSA-N 314.345 2.869 30 3 DFEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(CCO)c1 587902011 FGTWEDSECJWTDE-UHFFFAOYSA-N 302.757 2.989 30 1 DFEF O=C(CCc1csc(CCc2c[nH]c3ccccc23)n1)NO 1857540979 GKIICAXOUHWWTO-UHFFFAOYSA-N 315.398 2.848 30 1 DFEF O=C(O)c1cccc(/C=N/NC(=S)NC2CCCCCC2)c1 28705954 CKCNNCKWWLCFIP-GZTJUZNOSA-N 319.430 2.906 30 1 DFEF CCN(CC)C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12 96910776 UXPQRVWLWXZBCJ-SGVCOHRXSA-N 319.445 2.774 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(S(C)(=O)=O)cn1 587917594 NGUPVZBAPPWAKK-UHFFFAOYSA-N 321.785 2.547 30 1 DFEF CCn1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1C#N 587432665 YUSPKXYWYPUOEY-KDOFPFPSSA-N 308.337 2.877 30 1 DFEF N#Cc1cc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2cc1C#N 587136541 KAHZMWVGLUQZOX-UHFFFAOYSA-N 313.242 2.973 30 1 DFEF O=C(O)CCCCO/N=C(/Cn1ccnc1)c1ccccc1 13738881 MUDPLRYELCSFII-SDXDJHTJSA-N 301.346 2.559 30 1 DFEF CC(C)C[C@@H](S)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 13861163 YBIZKEFULFLDEE-NWANDNLSSA-N 323.458 2.779 30 1 DFEF Cc1oc2c(c1C)S(=O)(=O)[C@@H](C#N)[C@H](c1ccccc1)N2 1653560 LAANPRKJUKZUFZ-STQMWFEESA-N 302.355 2.729 30 1 DFEF C=C(C(=O)O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CCC[C@@]3(C)O[C@]32C1 34161723 MZQAQDFAVDYWKZ-IEHFGQBSSA-N 308.374 2.687 30 1 DFEF C#C[C@]1(O)CO[C@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C 40698165 JXSFWBDECFNFEC-HVTWWXFQSA-N 312.409 2.904 30 1 DFEF NC(=S)N/N=C1/CC[C@H](c2ccc(Br)cc2)C1 40567032 VGFMWYRWJOVGTP-PPHKCDOESA-N 312.236 2.906 30 1 DFEF C=C1[C@H](O)[C@]23CC[C@H]4C(C)(C)C[C@@H](O)C[C@]4(C)[C@H]2CC[C@H]1[C@H]3O 238753102 ZAKITPKIZFTDJV-YCAXSKKRSA-N 320.473 2.888 30 1 DFEF COc1nc(C)nc(/N=C/c2cccc(Br)c2)n1 96932897 YCCJCJKNQFRKJN-VGOFMYFVSA-N 307.151 2.702 30 1 DFEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccccn1)[C@@H](C2)C3=O 587436100 NHXWBWBULZIGJP-SCLBCKFNSA-N 306.321 2.647 30 1 DFEF O=C1C=CN(CCc2ccccn2)C(=O)[C@H]1Cc1ccc(F)cc1 957654760 KFCXWKMCHQCWFQ-KRWDZBQOSA-N 324.355 2.547 30 1 DFEF C#CCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 29230025 GVUPQEKJRZBHBF-OAHLLOKOSA-N 307.349 2.559 30 1 DFEF C=CCNC(=S)NCCNc1ccnc2cc(Cl)ccc12 40880836 SWKRGDLZSKBUDG-UHFFFAOYSA-N 320.849 2.950 30 1 DFEF CN(C)C(=O)c1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1 587191671 UTEPJYSOZUBMSW-UHFFFAOYSA-N 320.352 2.715 30 1 DFEF CN1C/C(=C\c2cscn2)C(=O)/C(=C/c2cscn2)C1 103249535 OFMDKWWYTFPCQY-NXOFHUPFSA-N 303.412 2.581 30 1 DFEF CCOC(=O)c1sc(N/N=C(\C)c2cccnc2)nc1C 96937533 OEPJZLZXEYSGNE-RQZCQDPDSA-N 304.375 2.859 30 1 DFEF CCn1nnc2cc(C#Cc3cc(Cl)ccc3OC)cnc21 587910359 WZTMXTCHPOAPFA-UHFFFAOYSA-N 312.760 2.908 30 1 DFEF CCCCCN(C)C(=N)N/N=C/c1c[nH]c2ccc(O)cc12 13741842 GFJZLCJKEPFXMO-YBFXNURJSA-N 301.394 2.854 30 1 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@]2(C)[C@H]1C(=O)C(C)=C[C@H]1O 2356411487 QEAMBMSEMFYHFI-ZILVBSDRSA-N 316.441 2.872 30 1 DFEF C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@]12O 2356731539 PTBDXTFUXPCGIP-PTIUUAQKSA-N 300.398 2.978 30 1 DFEF N#Cc1ccc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 587264616 OKCGKQGODCACSX-UHFFFAOYSA-N 323.268 2.842 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(O)c1O 587900113 MIBNVCNXGLTPAB-UHFFFAOYSA-N 302.713 2.972 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)n(C)c1C=O 587902842 QSZDECWWBRVLLG-UHFFFAOYSA-N 317.728 2.598 30 1 DFEF C=C(C)[C@@H]1Cc2c(cc3[nH]c4c(O)cccc4c(=O)c3c2O)O1 14618470 STZIQRFMHAEWKN-ZDUSSCGKSA-N 309.321 2.972 30 1 DFEF biogenic,in-vitro Cc1ccc(C(=O)C2=CNN/C2=C2\C=C(Cl)C=CC2=O)cc1 104030311 GAKJZXCMENEEAL-DTQAZKPQSA-N 312.756 2.685 30 3 DFEF COC(=O)N1[C@H]2CCC[C@H]1CC(O)(C#Cc1cccc(C)c1)C2 103293070 KLJKGKMNKZTMMQ-IRXDYDNUSA-N 313.397 2.861 30 1 DFEF CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)Nc1ccc(C)cc1C 27312016 FSJQMWZVPBKYOL-BJJXKVORSA-N 323.506 2.503 30 1 DFEF CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(C)cc1 103177938 SHXNDXQIILHZQR-LVZFUZTISA-N 312.369 2.671 30 1 DFEF COc1cc2c(cc1OC)C1=C(CCC(C)(C)O1)C(=O)C2=O 28101071 AHYLLBLHUFMUFC-UHFFFAOYSA-N 302.326 2.769 30 1 DFEF O=C(NC1=C(Cl)C(=O)c2ccccc2C1=O)c1ccccc1 1636771 ADHBVWXFMCERTO-UHFFFAOYSA-N 311.724 2.946 30 1 DFEF C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)CC[C@H](O)[C@@]3(O)[C@H]2CC1 2356334287 CTJHIWATLDAYJJ-ZAUBIYILSA-N 302.414 2.936 30 1 DFEF CC[C@@]12CC[C@@H]3N(C)c4ccccc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@@H]24 137380459 MCOCUHRVJGWOJQ-FGSPNWDHSA-N 310.441 2.788 30 1 DFEF N#C[C@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)C1CC1 95896197 QGESNFILAOJJJU-FHWLQOOXSA-N 322.408 2.843 30 1 DFEF C[C@]12CC[C@H]3[C@@H]([C@@H](O)CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O 255262712 RNCGWYKXAJCOLD-FPNLOETNSA-N 304.430 2.850 30 1 DFEF N#Cc1ccc2nc(CSc3ncccc3C(=O)O)[nH]c2c1 586969332 WKSOJWADVQPYJG-UHFFFAOYSA-N 310.338 2.820 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(N)c(O)c([N+](=O)[O-])c1 587903516 HYBWAFBGJABZIF-UHFFFAOYSA-N 318.716 2.944 30 1 DFEF N#Cc1cc(-c2nc3cc(Br)ncc3[nH]2)ccc1O 587187130 BLDXLHYKHJHOHI-UHFFFAOYSA-N 315.130 2.965 30 1 DFEF COc1cc(O)c2c(O)c(OC)c(O)c3c2c1C(C)=CC3=O 2356341822 XUQNUNNKJDRYJL-UHFFFAOYSA-N 302.282 2.573 30 1 DFEF COc1cccc(C#C/C(C)=C/CO/N=C2\CN3CC[C@@H]2C3)c1 27715878 RQLWUVFUIBMGAI-YLMLXCQASA-N 310.397 2.701 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc2c(C#N)c(C)nn2c1 587912653 MLLHNHXNLFVKSA-UHFFFAOYSA-N 322.755 2.971 30 1 DFEF CC1(C)CC[C@@]2(NCCc3c(C(=O)O)cccc32)[C@@H](C=O)C1 963132469 QKWAJTKLRZBRAN-KZULUSFZSA-N 301.386 2.751 30 1 DFEF O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2cnccn2)(C2CC2)N1 6567402 PIAOOIFLDFDVCR-QGZVFWFLSA-N 324.771 2.922 30 1 DFEF O=C(Nc1ccc(F)cc1)[C@]12C[C@@H]1/C(=N\O)c1ccccc1O2 101382022 BVEWFTIBKOIQJC-ISTDQTFZSA-N 312.300 2.794 30 1 DFEF CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)C#Cc1ccccc1F 28460819 UJYSDFZQEYLPBK-IMFGXOCKSA-N 323.367 2.553 30 1 DFEF CC(C)=CCCC(C)=C[C@@H]1OC(=O)C[C@]12C[C@@H](O)C=CC2=O 2356504978 LZYGZWJAFQLDDH-ZVZYQTTQSA-N 304.386 2.871 30 1 DFEF Cc1nc2c(/N=N\c3ccccc3F)c(N)nn2c(N)c1C#N 15961952 HRFZSQDGLKUGKE-MRCUWXFGSA-N 310.296 2.628 30 1 DFEF CC(C)(C)NC[C@H](O)CO/N=C\c1cccc2ccccc12 169331960 ODOAOSZRTMMTSM-VBNMEBLOSA-N 300.402 2.939 30 1 DFEF COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@@]21N=C(C)C(N)=N1 169708732 IBJMVRAGTMDAFC-PPSBMQLTSA-N 322.412 2.674 30 1 DFEF CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(C)n2)C1(C)C 101451939 QNZOJVVHJFVPAF-GASCZTMLSA-N 301.390 2.580 30 1 DFEF COC1=C[C@@](C)(O)c2c(c(OC)c3occ(C)c3c2C)C1=O 13301503 ZSZNQNMKQOVZAE-QGZVFWFLSA-N 302.326 2.992 30 1 DFEF biogenic O=C(NO)c1ccc(-c2ccn(CCc3ccccc3)n2)s1 34645241 NDUBRKUSUATMPM-UHFFFAOYSA-N 313.382 2.973 30 1 DFEF COC(=O)Cc1ccccc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587783631 XUHLCSAVWXTQII-UHFFFAOYSA-N 316.320 2.689 30 1 DFEF CN(C)CCOc1ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c2c1 587250474 WQHDNHRBCCNPQW-UHFFFAOYSA-N 321.384 2.624 30 1 DFEF CN1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2cccnc2)C1 1857560845 LNJPBJSFLAOROW-VNIJRHKQSA-N 315.376 2.935 30 1 DFEF CC(=O)N(c1ccccc1)[C@H](C)c1nc(C#N)c(C#N)nc1C 387539 YGUKSUHOJOATSX-GFCCVEGCSA-N 305.341 2.642 30 3 DFEF C=C1CC[C@@H](C(=C)C(=O)O)C/C=C(\C)[C@@H](OC(C)=O)CC1=O 238771408 MVYLZGKQJCLZFA-GCYODBRDSA-N 306.358 2.821 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(C#N)cc1)([C@@H](C)O)O2 587387238 OVSCFVOFKVVDGR-BLVKFPJESA-N 322.364 2.690 30 1 DFEF CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@H]2c1ccc([N+](=O)[O-])cc1 5231364 MXOKPVZPBZVUTB-AWEZNQCLSA-N 315.329 2.592 30 3 DFEF O=C1CCc2ccc(O)c(c2)-c2cc(ccc2O)CC[C@@H]2O[C@@H]12 205007571 GETDCXFOMCXXNN-OALUTQOASA-N 310.349 2.980 30 1 DFEF O=C1C(Cl)=C(NCCc2ccccc2)C(=O)c2ncccc21 1857539413 DARSVJOTRCULHB-UHFFFAOYSA-N 312.756 2.743 30 1 DFEF CCCN(CCC)C(=O)/C=C/C(=O)c1ccccc1[N+](=O)[O-] 1857554088 CXYDAXPNVWRNBC-MDZDMXLPSA-N 304.346 2.982 30 1 DFEF Cc1oc2c(c1C)S(=O)(=O)[C@H](C#N)[C@H](c1ccccc1)N2 1653562 LAANPRKJUKZUFZ-OLZOCXBDSA-N 302.355 2.729 30 1 DFEF CC(C)C(=O)N1CCO[C@H]2[C@H]1c1cc(C#N)ccc1OC2(C)C 27524725 OGWVRYVZHVASIK-CVEARBPZSA-N 314.385 2.654 30 1 DFEF N#Cc1ccc(-n2nccc2-c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 49069142 QCSDZFBVNNKIOE-UHFFFAOYSA-N 322.280 2.730 30 1 DFEF C(#Cc1cccc(CN2CCCCC2)c1)CCN1CCOCC1 45284349 LPWULBUSZPCIOO-UHFFFAOYSA-N 312.457 2.746 30 1 DFEF O=C1CN2/C(=N/c3ccccc3)OC[C@H]2CN1C1CCCCC1 96915403 HDIADXQEPUJWHY-OZNQOIHVSA-N 313.401 2.550 30 1 DFEF C=CCNC(=O)[C@@H]1C=C(OC)C(=O)C[C@@H](c2ccccc2)[C@H]1C 254016456 JVYDUAQSRZLVCG-FVQBIDKESA-N 313.397 2.828 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H](O)OC2=O 587907070 DGFUDAVOXZGWTM-QGZVFWFLSA-N 314.724 2.910 30 1 DFEF COc1ccc(/N=C/CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1 169688757 XMRVXYOKTADAEM-DJKKODMXSA-N 315.369 2.931 30 1 DFEF N#Cc1ccccc1COc1cccc(C(=O)/C=C(\O)C(=O)O)c1 3606787 JWVIUFPXUCHSIM-MFOYZWKCSA-N 323.304 2.846 30 1 DFEF CC1=C/C(=C2\NNC=C2C(=O)c2ccc(Cl)cc2)C(=O)C=C1 103659155 WABZZIIAKWGSOX-DTQAZKPQSA-N 312.756 2.854 30 3 DFEF COCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N 40862674 WCVUBCRVTXXSFI-UHFFFAOYSA-N 321.340 2.697 30 1 DFEF COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccsc1 253640347 YYARMPHGHWVBMX-APTXWHRESA-N 313.422 2.682 30 1 DFEF C/C(=N\OC[C@@H](O)CNC(C)(C)C)c1ccc(OC(C)C)cc1 169327244 FUULNXGNBLIEMQ-RZKQZQCBSA-N 322.449 2.963 30 1 DFEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(/C=N/O)cc1 103176241 YPIJBZDEABUIIQ-QGMBQPNBSA-N 319.267 2.735 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3C[C@@H]4CC[C@@H]2[C@@H]4C3)cc1 195507698 KGDFSOFNEIUXNM-WVCNHLRZSA-N 304.415 2.695 30 1 DFEF CCCOc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1 653847624 DSFIJTZBFXAVRV-UHFFFAOYSA-N 314.341 2.847 30 1 DFEF CC#Cc1nc2c(I)cnc(Cl)c2[nH]1 587954018 YYNUQNIPVOULOS-UHFFFAOYSA-N 317.517 2.587 30 1 DFEF COC1=CC(=O)c2c(c(COc3ccccc3)c(C)n2C)C1=O 6469947 JRPJCFILHCLEJI-UHFFFAOYSA-N 311.337 2.822 30 1 DFEF in-vivo CC1=C(C)/C(=N/OS(=O)(=O)c2ccc(C)cc2)C=CC1=O 1802641 CMUQFECVLNBHSH-JQIJEIRASA-N 305.355 2.532 30 1 DFEF Cc1ncc([N+](=O)[O-])n1CC/N=C/c1cc(Cl)ccc1O 103217480 JTPICLJDDBMMFB-VIZOYTHASA-N 308.725 2.578 30 1 DFEF COc1ccccc1Oc1ncc(C#C[C@@H](C)NC(C)=O)s1 36184991 ZZNYIVNFVNXQNH-LLVKDONJSA-N 316.382 2.820 30 1 DFEF C=CCCN(CCc1ccc(OC)c(OC)c1)C(=O)CC(C)=O 84668364 IACJMZJTXSFEOV-UHFFFAOYSA-N 319.401 2.630 30 1 DFEF O=C(CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)NO 13490377 FSRZVXPRMZEHHB-UHFFFAOYSA-N 317.128 2.611 30 1 DFEF CC(=CC(=O)c1cc(O)c(O)cc1O)CCC=C(C)C(=O)O 2356587644 RTSRTVWJAJLQRY-UHFFFAOYSA-N 306.314 2.744 30 1 DFEF C=C(C)C[C@@H](/N=C(\O)[C@H](CO)/N=C(\O)CCC)C(=O)C(C)C 82123068 SLBYQYCNZWCUMR-OLZOCXBDSA-N 312.410 2.620 30 1 DFEF CCn1ncc(C#Cc2cc(Cl)ccc2OC)c1C(=O)OC 587902834 QNFCTQZZIIZYRM-UHFFFAOYSA-N 318.760 2.751 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nn[nH]n2)o1 587912228 JDSWWPWCHIRMFQ-UHFFFAOYSA-N 300.705 2.522 30 1 DFEF CC(=O)N(O)CCc1ccc2c(c1)C(=O)c1ccccc1CO2 13745497 MBEJWGYHRWNENK-UHFFFAOYSA-N 311.337 2.590 30 1 DFEF C=C1C[C@@]23CC[C@H]4[C@](O)(CO)C[C@@H](O)C[C@]4(C)[C@H]2CC[C@H]1C3 103188014 LKOWFJUNMDOBFF-WPBMYMEWSA-N 306.446 2.643 30 1 DFEF CC(C)C[C@H](NC(=O)c1ccc(C(C)C)cc1)C(=O)NCC#N 82065684 SFLZDJYJNDHRGR-INIZCTEOSA-N 315.417 2.594 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)NC2=O 587908267 XEISMKOMACAXIS-UHFFFAOYSA-N 311.724 2.632 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(C(N)=O)c(F)c1 587916165 DTOWUJMRLUUTJV-UHFFFAOYSA-N 303.720 2.986 30 1 DFEF N[C@@H](N=O)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587190424 NVTGKRPVNYACBU-INIZCTEOSA-N 309.329 2.837 30 1 DFEF CO[C@H]1C=C(CN2CCCCC2)C(=O)[C@H](C2CCCCC2)O1 103170435 HKRCYQFPKSEEAE-AEFFLSMTSA-N 307.434 2.919 30 1 DFEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1 113412034 LFPYEGHNZUSSAD-HNNXBMFYSA-N 322.408 2.947 30 1 DFEF CC=CC#CC#Cc1ccc([C@H](COC(C)=O)OC(C)=O)s1 2356585546 SZRQIJOTIIDHCG-INIZCTEOSA-N 316.378 2.846 30 1 DFEF C=CCCCn1ncc2c(N)c(C(=O)OCC=C)c(C)nc21 26574291 OHQBWKMJIMXVPC-UHFFFAOYSA-N 300.362 2.631 30 1 DFEF COc1cc(C)c2c(c1OC)C(=O)C(=O)C1=C2O[C@@H](C)C1(C)C 14823995 CHPHSYLPBKNVHO-VIFPVBQESA-N 316.353 2.934 30 1 DFEF biogenic O=C(/C=C/c1ccccn1)c1ccc(CN2CCOCC2)c(O)c1 40917990 PLMCCSORRNPGPP-VOTSOKGWSA-N 324.380 2.516 30 1 DFEF CCN(C)C(=O)c1cnc(N(C)CC)nc1-c1ccc(C#N)cc1 82159877 JDUJYBFKPIXNFF-UHFFFAOYSA-N 323.400 2.563 30 1 DFEF CCOC(=O)Cc1ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c2c1 587249574 OMSIHPAZVRARRN-UHFFFAOYSA-N 320.352 2.789 30 1 DFEF CC1(C)O[C@H]2[C@H](C#N)C[C@H](COC(=O)c3ccccc3)[C@H]2O1 5742030 DLAODCJWLJDQEV-LJISPDSOSA-N 301.342 2.523 30 1 DFEF Cc1cnc(-c2ccccc2F)c2cc(C(=O)N=C(N)N)ccc12 167988592 CEIKFWBZOZKVTL-UHFFFAOYSA-N 322.343 2.763 30 1 DFEF C[C@@]12C[C@H]3CC(NCC(=O)N4CCC[C@H]4C#N)(C1)C[C@](C)(C3)C2 100957153 PTXDWDWARXVJKP-FIUZAOJFSA-N 315.461 2.840 30 1 DFEF CC(C)(C)c1ccc(N2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1 25355181 IXAYZFYDXRXTTG-UHFFFAOYSA-N 321.384 2.636 30 3 DFEF C=C1[C@H](O)[C@]23CC[C@]4(O)[C@]5(C)C=N[C@@H]6[C@H]2C[C@H]1C[C@H]3[C@@]64CCC5 238771212 KTNFGMKTBBPQCI-BTAYRQPMSA-N 313.441 2.714 30 1 DFEF Cc1cc(C#Cc2nc3cccc(C(=O)O)c3[nH]2)ccc1[N+](=O)[O-] 587262640 VKMHFZRHJWDIRY-UHFFFAOYSA-N 321.292 2.878 30 1 DFEF C=CCNC(=O)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1 13596737 PWROAVWPVCMMJP-UHFFFAOYSA-N 322.836 2.853 30 3 DFEF COc1cc(/C=N\O)ccc1OCc1ccc(C(=O)O)cc1 8623413 VUMURMIANPQZCK-MFOYZWKCSA-N 301.298 2.781 30 1 DFEF CCCCCCCCSC[C@H](O)[C@H]1OC(O)=C(OC)C1=O 100904211 OTVSCWLBSPPCFD-WCQYABFASA-N 318.435 2.782 30 1 DFEF [CH2-]c1c2c(C)nc(OC)c(C#N)c2nc[n+]1Cc1cccc(C)c1 72141123 GNZOVNAEYLMPFU-UHFFFAOYSA-N 318.380 2.645 30 1 DFEF COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@@H](C)O[C@@H](C)C1 15150287 ZFNNECVFPZCUIB-DTWKUNHWSA-N 302.326 2.577 30 1 DFEF biogenic N#C[C@@]1(c2ccccc2Cl)NCCc2c(C(=O)O)cccc21 963128940 BURPWIPYVVGSGC-QGZVFWFLSA-N 312.756 2.951 30 1 DFEF CCCCN1C(=O)CS/C1=N/Nc1nncc2ccccc12 1772585428 GYWJHWLJQBKSEF-XDJHFCHBSA-N 315.402 2.688 30 1 DFEF N#Cc1cccc2c1c(C#N)cn2-c1ccc(C(=O)O)c(O)c1 202399240 RXKMNINMJNNIEK-UHFFFAOYSA-N 303.277 2.778 30 1 DFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@]1(C)[C@@H](O)C=CC(=C)[C@H]21 2356376664 XSAKEXZLCIMBAO-RFRLJHHNSA-N 318.413 2.639 30 1 DFEF N#Cc1nc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2nc1C#N 587153060 VMHFCXNGXQZFKT-RKDXNWHRSA-N 322.278 2.646 30 1 DFEF O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccccc2C1=O 100430159 YFTKPQAGBWEEEC-YPKPFQOOSA-N 307.265 2.566 30 1 DFEF C=C(O)OCC1=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1 2356684514 RGMQTTXJMYVVBT-OWCLPIDISA-N 306.358 2.548 30 1 DFEF O=C(O)CCCCCO/N=C(/c1ccccc1)c1ccnnc1 13759476 OQFHCZONVRWBLQ-JZJYNLBNSA-N 313.357 2.891 30 1 DFEF C/C(=N\OC[C@H](O)CNC(C)(C)C)c1c[nH]c2ccccc12 169328560 RYEZHYDUXMCULU-HMHKGCENSA-N 303.406 2.658 30 1 DFEF Oc1c(Cl)c(/N=C/CN2CCOCC2)c(O)c2ccccc12 169692367 OMSLPKDYBIFPJY-BLLMUTORSA-N 320.776 2.939 30 1 DFEF Oc1nncc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586902342 YIDULNQCUAJRCL-UHFFFAOYSA-N 302.293 2.718 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn(C[C@@H](C)CN)c1 587908987 GQLHTULBAVPLIX-LBPRGKRZSA-N 303.793 2.540 30 1 DFEF C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@H](OC(=O)CC)C[C@H]12 2356448570 HRLHYCQMVYHSLB-NSIVTLKISA-N 320.385 2.694 30 1 DFEF CC[C@@H](C)[C@@H]1N=C2c3ccccc3N=C(SCC#N)N2C1=O 34860499 GJNTXFUTWKADQU-MFKMUULPSA-N 312.398 2.948 30 1 DFEF Cn1cc(/C=C/C(=O)c2cccs2)cc1/C=C/C(=O)NO 40847203 QFBPZFKFXPZTIM-YDFGWWAZSA-N 302.355 2.501 30 1 DFEF CC(=O)O[C@@H]1C[C@H]2CC(C)=CC(=O)[C@]23CCCN(C)CCC=C13 2356413872 LNHSQQAPPKUUCZ-SZVBFZGTSA-N 317.429 2.886 30 1 DFEF CC1=C2OC3=C[C@@H]4CCCC[C@@H]4O[C@H]3[C@@H]2C(=O)C(C)(C)C1=O 2356337450 VTIBBMCUVBSEMI-HTTKSJEASA-N 302.370 2.926 30 1 DFEF COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1cccs1 101038399 BQXUWFSQKDGWLS-ANHFGWEHSA-N 313.422 2.682 30 1 DFEF N#Cc1ccc2c(c1)C(c1cccc[n+]1[O-])=CC(CF)(CF)O2 26730990 NUPZHTGXTXRTSP-UHFFFAOYSA-N 314.291 2.694 30 1 DFEF COc1cccc(/C=N\Nc2nn3cnnc3c3ccccc23)c1 33329825 AUCGBRBNYNANFN-ZDLGFXPLSA-N 318.340 2.732 30 1 DFEF C#CCn1cc(C(=O)OCC)c(=O)c2ccc(C(F)(F)F)cc21 96934442 NRQXMXZGXTUUQP-UHFFFAOYSA-N 323.270 2.830 30 1 DFEF CC/C=C\C=C/[C@]1(C)OC(OC)=C(C(=O)C[C@H](C)OC)C1=O 238781252 LHMJRRLGZPCRAH-FZRDSBJTSA-N 308.374 2.719 30 1 DFEF COc1cccc2c3c(cnc12)CCN[C@]31CCCC[C@H]1C=O 963067843 OWRMFWDXOKZYBD-LIRRHRJNSA-N 310.397 2.974 30 1 DFEF CCCC1(CCC)C(=O)NC(=Nc2ccccc2C)NC1=O 6493321 LRPXDEXEYBSCCQ-UHFFFAOYSA-N 301.390 2.815 30 1 DFEF biogenic COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C[C@@H](O)[C@@H]2N 587908347 ZOQFNAPKWPKNRP-SJLPKXTDSA-N 313.784 2.665 30 1 DFEF CC(C)(C)[C@H]1CC(=O)N(CCOc2ccc(F)c(C#N)c2)C1 1772638272 ZXBQUZQFTWNQON-ZDUSSCGKSA-N 304.365 2.971 30 1 DFEF C=C1C[C@]23CC[C@H]4C(CO)(CO)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@H]1C3 4104830 MLSYHUFQDGSRNM-KZYORJDKSA-N 320.473 2.891 30 1 DFEF CCO/C(O)=C(\C=N\c1ccnc(-c2ccncc2)n1)C(C)=O 100053286 RZYRNEWIRLJWAV-NOKDAXEBSA-N 312.329 2.636 30 1 DFEF O=C(CCCCc1cn(Cc2ccc3ccccc3c2)nn1)NO 96907677 VOTWNMHJAVEPBN-UHFFFAOYSA-N 324.384 2.698 30 1 DFEF N#Cc1csc(NC(=O)c2cc(Oc3cccnc3)ccn2)n1 167357431 VMWCCEATIPEOHE-UHFFFAOYSA-N 323.337 2.849 30 1 DFEF C=C1C[C@@](CC)(CCn2cnc3c(Cl)ncnc32)OC1=O 1587915 YBYHIXIADQSVRV-CQSZACIVSA-N 306.753 2.522 30 1 DFEF COc1cc2c(cc1OC)C(=O)[C@H](C(=O)c1ccc(C#N)cc1)C2 101324049 HIMOSDGVOMFBDX-HNNXBMFYSA-N 321.332 2.813 30 1 DFEF C=C1CC[C@H]2CC[C@H](O)[C@@](O)(C(=O)CC(C)=C[C@H](O)C1)C2(C)C 2356589106 AEJPZVZJLAWSDL-CYJAXWMASA-N 322.445 2.521 30 1 DFEF O=C1/C(=N/Nc2ccccc2)C(O)=Nc2c1cccc2[N+](=O)[O-] 96910643 IRVCWIGPQHVUKP-AQTBWJFISA-N 310.269 2.847 30 1 DFEF CC1(C)C(=O)O[C@@H](O)[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13 238762411 JEZFFKVMFCDTRK-CVCQYZMUSA-N 320.429 2.878 30 1 DFEF N#Cc1cccc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c12 586924102 HKOMILDBPPIGQK-KTKRTIGZSA-N 309.350 2.879 30 1 DFEF N#Cc1nc(Cl)cc2nc([C@@H]3COc4ccccc4O3)[nH]c12 586917337 BZGPHXAAKVPRQY-LBPRGKRZSA-N 312.716 2.995 30 1 DFEF Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[nH]1 587888883 CHNBDFRDAXGFFV-UHFFFAOYSA-N 322.195 2.735 30 1 DFEF Cc1ccc(C(=O)/C=C/c2nc3c(O)nc(S)nc3[nH]2)cc1 587965953 QUJGPPVYWUJKEC-VOTSOKGWSA-N 312.354 2.552 30 1 DFEF CN(CCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO 16051742 GVMUNGGWXRKCEU-UHFFFAOYSA-N 311.341 2.635 30 1 DFEF in-vivo COc1ccc(NC(=O)COc2ccc(/C(C)=N/O)cc2)cc1 102864934 BBNQBSHRVTZHTD-XDHOZWIPSA-N 314.341 2.911 30 1 DFEF Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(Cl)cc1)[n+]2[O-] 40915339 SGGYCTLQRPLJLX-UHFFFAOYSA-N 311.728 2.607 30 1 DFEF C#Cc1c(C)c(O)cc2c1CC[C@H]1C(C)(C)[C@@H](O)[C@H](O)C[C@]21C 2356424586 WRVSHERAFXPQGB-DOADOZAASA-N 314.425 2.654 30 1 DFEF O=C(NO)c1cc2ccn(Cc3cccc(Cl)c3F)c2cn1 38606122 YLOSJUAVIXGMEA-UHFFFAOYSA-N 319.723 2.996 30 1 DFEF CC[C@H](O)Cc1nc(N)c(C#N)c(-c2ccccc2OC)c1C 40411526 AYSXOZPKVYBSDW-LBPRGKRZSA-N 311.385 2.833 30 1 DFEF C=C1C(=O)O[C@H]2/C=C(C)\C=C/[C@H]3O[C@]3(C)C[C@@H](OCCC)[C@@H]12 299838202 MFZSEZKPXQGABU-CUBVNGSBSA-N 304.386 2.943 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(F)nc1C(=O)O 587918062 ZTQMMCRCZPHKBT-UHFFFAOYSA-N 305.692 2.981 30 1 DFEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(C)cc3[nH]2)C1=O 587038206 DTROZHPAKOXEBO-LBPRGKRZSA-N 301.371 2.664 30 1 DFEF CN(C)Cc1ccc(CSCCNc2ncccc2C#N)o1 1772637696 XPQARXHJKZMDKV-UHFFFAOYSA-N 316.430 2.953 30 1 DFEF CN(C)c1ccc(/C=N\n2c(-c3cccnc3)n[nH]c2=S)cc1 13115288 XSROXZMCHIDGKF-ZDLGFXPLSA-N 324.413 2.951 30 1 DFEF C=C(C)CN(CC)C(=O)CC[C@@]1(Cc2ccco2)CCC(=O)N1 14878850 ZBRZRDOFUXFNRJ-GOSISDBHSA-N 318.417 2.676 30 1 DFEF O=C1C(Cl)=C(Nc2ccc(F)c(F)c2)C(=O)c2[nH]cnc21 27107578 RVFBMZJPEUHUHP-UHFFFAOYSA-N 309.659 2.629 30 1 DFEF C#CCN(C)Cc1ccc(OC(=O)N(C)CC)c2ncccc12 62260442 PUJNUVGKNFPWML-UHFFFAOYSA-N 311.385 2.750 30 1 DFEF C[C@@]1(O)CC(=O)C2=C(CC(=O)c3c2cc2cccc(O)c2c3O)C1 43207883 MJAYJPZTXHZTLP-IBGZPJMESA-N 324.332 2.705 30 1 DFEF NCCCCCCCC(=O)ONCCCCCCCC(=O)O 40540493 KOQTVOYLVLQLCH-UHFFFAOYSA-N 316.442 2.759 30 1 DFEF O=C(NCCCCCCS)c1cc(-c2cccnc2)[nH]n1 653688020 UMHAIDYPJKYSES-UHFFFAOYSA-N 304.419 2.692 30 1 DFEF S/C(=N\N=C\c1ccccn1)Nc1ccc2c(c1)OCCO2 6056 MSVJZKZMPRMXKY-LICLKQGHSA-N 314.370 2.585 30 1 DFEF Cc1ccc(C(=O)/C=C/c2ccc(/C=N/NC(=N)N)cc2)cc1 1772601428 JZMIOTNFRLSPMV-GIDSKACHSA-N 306.369 2.708 30 1 DFEF O=C(NO)c1cccc2c1CN(c1ccc(C(F)(F)F)cn1)C2 1857751985 IPSMKDVVNSAVIF-UHFFFAOYSA-N 323.274 2.740 30 1 DFEF N#Cc1ccc(Nc2c(NCc3ccccc3)c(=O)c2=O)cc1 100768112 QASLMSKWSOSBFQ-UHFFFAOYSA-N 303.321 2.510 30 1 DFEF CC1=C2C[C@H]([C@]3(C)COC(C)(C)O3)CC[C@@]2(C)[C@@H](O)CC1=O 2356402882 UDVZEUVTUNRMGI-XGWTYTTDSA-N 308.418 2.985 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC[C@H](C)C(CCC(C)=O)=C[C@H]1OC(C)=O 32302193 LGQRRFSLSUNMQX-MZPVMMEZSA-N 322.401 2.989 30 1 DFEF biogenic,in-vitro N#C[C@@H]1[C@@H](c2ccccc2C2=CCCC2)[C@H](CO)N1C(=O)C1CC1 95668333 LJIRMOQOLQLTLK-CEXWTWQISA-N 322.408 2.843 30 1 DFEF C[C@@H](Sc1ncccn1)c1nc2cc(C#N)c(C#N)cc2[nH]1 586963254 YYPAZKONCUXIAH-SECBINFHSA-N 306.354 2.950 30 1 DFEF O=c1[nH]nc(Cc2ccc(Cl)cc2)n1/N=C/c1cccs1 1860323 GWBZYEHFFAYTEP-CXUHLZMHSA-N 318.789 2.759 30 1 DFEF Cc1cnc(CNc2ncncc2-c2cccc(C#N)c2)cn1 4264521 GLVSPVHLHHCPEE-UHFFFAOYSA-N 302.341 2.726 30 1 DFEF O=C(O)c1ccccc1/C=N/NC(=S)NC1CCCCCC1 28705940 QHFPNTKZOSWZIN-GZTJUZNOSA-N 319.430 2.906 30 1 DFEF N#Cc1nc2c(c(N3CCNCC3)c1-c1ccccc1)CCCC2 75283771 PVUUMCFGYNZBLL-UHFFFAOYSA-N 318.424 2.909 30 1 DFEF C[C@@]1(C(C#N)C#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567064 BSSIHDPDKWCRDY-YJBOKZPZSA-N 320.304 2.776 30 1 DFEF CO[C@@H]1CC2=C(C(=O)C[C@@H](c3ccccc3)O2)[C@@H](CC(=O)O)C1 169461187 XRCZQBCGHHTFEK-IPYPFGDCSA-N 316.353 2.871 30 1 DFEF Cc1cnc(CNc2cc(-c3cccc(C#N)c3)ncn2)cn1 4265080 WQTVNDGJPAEYTG-UHFFFAOYSA-N 302.341 2.726 30 1 DFEF O=C(NCCCCCCS)c1cc(-c2ccncc2)[nH]n1 653707413 KYZMEJZVXICXQX-UHFFFAOYSA-N 304.419 2.692 30 1 DFEF COC(=O)c1ccc2nc(C#Cc3ccccc3)[nH]c2c1OC 587953575 MSMILCXYRJMROG-UHFFFAOYSA-N 306.321 2.758 30 1 DFEF NC1=CC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2C1=O 103128257 HIHPBGIUBJXHSI-UHFFFAOYSA-N 318.254 2.989 30 1 DFEF CC(C)[C@]12C[C@@H]3CC[C@@H]4C5=C(CC[C@@H]4[C@]34O[C@H]4[C@@H]1O2)C(=O)OC5 2356714991 BSBPVIYABZQDMR-KCLMAGHWSA-N 316.397 2.611 30 1 DFEF C=C(C)C[C@@H](/N=C(\O)[C@@H](CO)/N=C(\O)CCC)C(=O)C(C)C 82123070 SLBYQYCNZWCUMR-CHWSQXEVSA-N 312.410 2.620 30 1 DFEF C/C1=C/C[C@H]2[C@@H](/C=C/C(=O)[C@@H]3C[C@H](C)[C@H](O)[C@@H]3C1=O)C2(C)C 238775719 CJHPLMWJAULSPW-LBUCDYLVSA-N 302.414 2.936 30 1 DFEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](O)C[C@@]21C 3778249 RDUNBMAAHIFRCA-OROIIQQLSA-N 312.409 2.583 30 1 DFEF CCC1=C/C(=C2/NNC=C2c2ccc(OC)cc2)C(=O)C=C1O 100532449 KPFPYUWSBLCUMB-JXAWBTAJSA-N 310.353 2.759 30 3 DFEF COc1ccc2c(c1)[C@@]1(C(=O)C=CN(C)[C@@H]1C)N(C(C)C)CC2 962091601 OOHLZMVAWQZEFC-KUHUBIRLSA-N 314.429 2.574 30 1 DFEF C=CC[C@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]21 13781257 AIOPERPCMDNFTR-QLFBSQMISA-N 301.342 2.515 30 1 DFEF N#Cc1c(=O)c2cc([N+](=O)[O-])ccc2n2c1[nH]c1ccccc12 102986081 MLEQRFGZOBZSCD-UHFFFAOYSA-N 304.265 2.714 30 1 DFEF COc1cc(OC)c2c(c1)O/C(=C\c1ccc(O)cc1O)C2=O 53313359 QOXZWOQWCGKLOK-WCSRMQSCSA-N 314.293 2.731 30 1 DFEF C=CCOC(=O)[C@@H]1c2[nH]c3ccc(OC)cc3c2[C@@H]2CCN1C2 34804553 TVXIQDYFBFLLAC-DIFFPNOSSA-N 312.369 2.750 30 1 DFEF CC(=O)c1ccc(N/N=C2/C(=O)c3ccccc3N(C)C2=O)cc1 96910604 GLTGLKONSFDCHG-SILNSSARSA-N 321.336 2.516 30 1 DFEF C/C=C\C#CC#C/C=C\C=C/C[C@H](CCOC(C)=O)OC(C)=O 238787730 VFLBRKFVSDXIMN-OOYNCTEJSA-N 314.381 2.957 30 1 DFEF C=C1[C@@H]2CC[C@H]3[C@](CC[C@@H]4C(C)(C)C[C@@H](O)C[C@]43C)([C@H]1O)[C@@H]2O 95914602 ZAKITPKIZFTDJV-ZZBFFXHDSA-N 320.473 2.888 30 1 DFEF biogenic,in-vitro CC[C@H](C)C(=O)C1=C(O)C(C)=C2OC(C)(C)C[C@H]3O[C@]23C1=O 653795620 GKJWNXYCECGISB-RTEYPVDISA-N 306.358 2.607 30 1 DFEF Cc1ccc(C(=O)/N=C(/N)NCCc2ccc(Cl)cc2)cc1 26938127 BKOQLVIAQSTBSY-UHFFFAOYSA-N 315.804 2.936 30 1 DFEF C[n+]1ccccc1/C=N/OCc1c(F)c(F)c(F)c(F)c1F 95920605 HYLZTSPDSFFOSU-CGOBSMCZSA-N 317.237 2.757 30 1 DFEF in-vitro COc1ccc(Cl)cc1C#Cc1cccc(CC(=O)O)c1N 587900718 UDRXURYSUOTRII-UHFFFAOYSA-N 315.756 2.958 30 1 DFEF CCOC(=O)CSC1=C(Cl)C(=O)c2ccccc2C1=O 40764174 HHTHRBMKXICFRN-UHFFFAOYSA-N 310.758 2.812 30 1 DFEF CCC[C@@H](/C=C/c1ccccc1)n1cc(/C=C/C(=O)NO)nn1 72177414 DCUZGNHQKDZHTL-RKZRJXCSSA-N 312.373 2.851 30 1 DFEF COC(=O)c1cccc(C(=O)c2coc3cc(C#N)ccc23)n1 587278943 XKLKILYLDQOALQ-UHFFFAOYSA-N 306.277 2.717 30 1 DFEF COc1cc2c3c(c1)O[C@](C)(c1ccc(N)c(C#N)c1)[C@@H](C2)C3=O 587433255 PFLZNMOBZVTJTP-IFXJQAMLSA-N 320.348 2.812 30 1 DFEF COc1cc(C(=O)O)c(C#Cc2cc(Cl)ccc2OC)cn1 587908454 WKUKCAVAMXQCLZ-UHFFFAOYSA-N 317.728 2.850 30 1 DFEF COc1ccc(/C=C/c2cc(Cl)cnc2N=C(N)N)cc1 13436572 JUNFWXCLWIBPME-GORDUTHDSA-N 302.765 2.819 30 1 DFEF CC(=O)NC(C)(C)[C@@H]1C=C2CC(C)(C)NC(C)=C2C(=O)[C@H]1C 1857629758 YCVUOIBIXGCURG-IINYFYTJSA-N 304.434 2.708 30 1 DFEF CC=C(C)C(=O)O[C@@H]1C(=O)C(C)=C[C@@H](OC(C)=O)[C@H]1C(C)C 2356396786 WDXIVYKAXYKHCJ-FMKPAKJESA-N 308.374 2.597 30 1 DFEF CC(=O)Oc1ccc(OC(C)=O)c2cc(CCC=O)ccc12 103271860 GIZRTCUIWGDZDV-UHFFFAOYSA-N 300.310 2.822 30 1 DFEF COC1=CC=C/C(=C2\N=C(N3CCCC3)c3ccccc3N2)C1=O 104025711 SJMURZBTYPGYID-NBVRZTHBSA-N 321.380 2.835 30 3 DFEF O=C1C=C(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc21 27204086 YDINUAOQDOVOBR-UHFFFAOYSA-N 315.306 2.606 30 1 DFEF COc1ccc([C@H]2OC3=CC(=O)C=C[C@]3(OC)[C@@H]2C)cc1OC 29213998 LTWCJAYXXDKCQX-VQTKTOELSA-N 316.353 2.819 30 1 DFEF N#C[C@@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1 205045926 DLZJFUWJIGTHDZ-WFASDCNBSA-N 309.373 2.980 30 1 DFEF CC1=C2C[C@@H](CC1=O)[C@@H]1[C@H](O)C=C3C[C@H](O)CC[C@@]3(C)[C@H]1C2 2356401867 RIMPCUWIKXGVBB-NHUWTVNUSA-N 302.414 2.770 30 1 DFEF Sc1nnc(-c2cnccn2)n1/N=C/c1ccc(Cl)cc1 103226600 TZQKATBJSGLJAG-REZTVBANSA-N 316.777 2.559 30 1 DFEF CC(=NNC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccccn1 254077804 NPHJRKXEZJAUIL-UHFFFAOYSA-N 315.358 2.700 30 1 DFEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(CN(C)C(C)=CC2=O)N1 962942204 FPGVOLDWRZBKFK-DJJJIMSYSA-N 309.413 2.706 30 1 DFEF C=CCN1[C@H](CC(C)C)COc2cc(F)ccc2S1(=O)=O 96020542 CUJXCBAWYIABPW-CYBMUJFWSA-N 313.394 2.810 30 3 DFEF N#Cc1ccc(-c2nc3c(S)nc(S)nc3[nH]2)cc1F 587143229 MSYKLJUQDIBDDD-UHFFFAOYSA-N 303.347 2.608 30 1 DFEF COc1cncc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c12 587262442 SZRPVMLCCNQTPH-UHFFFAOYSA-N 308.297 2.583 30 1 DFEF C=CCCCCCCCCc1nc2c3c[nH][nH]c3nc(=O)n2n1 1772648610 GVOGGJIHJNPSOP-UHFFFAOYSA-N 314.393 2.753 30 1 DFEF C/C=C\C#CC#C/C=C/C=C/[C@@H](CCOC(C)=O)OC(C)=O 14722379 PGHCYQUSYHWJAI-PJIJWZLUSA-N 300.354 2.567 30 1 DFEF endogenous,in-man COc1cc2ncnc(Nc3cccc(O)c3C#N)c2cc1OC 653740503 YNQRKLQQCHFLGG-UHFFFAOYSA-N 322.324 2.968 30 1 DFEF N#CC[C@@H](c1cccc(Cl)c1)c1c[nH]c2c(=O)[nH]c(N)nc12 13738104 OHFLESATPONDTK-JTQLQIEISA-N 313.748 2.532 30 1 DFEF N#Cc1cc(O)cc(-c2nc3ccc(Br)nc3[nH]2)c1 587191471 PRPAVRKAAPUYMO-UHFFFAOYSA-N 315.130 2.965 30 1 DFEF CCc1ncc(C#Cc2cc(Cl)ccc2OC)c(C(=O)O)n1 587902893 DKOUIXKFHSJPPK-UHFFFAOYSA-N 316.744 2.799 30 1 DFEF COC(=O)[C@@H]1C(=O)C=C(NCc2ccc(Cl)cc2)C[C@H]1C 100849151 HBNRNYKKSCKRIS-BMIGLBTASA-N 307.777 2.712 30 1 DFEF COC(=O)/N=C1\N[C@H](c2ccccc2)CN1Cc1ccccc1 27709001 GLQNZAFQJSUQNI-INIZCTEOSA-N 309.369 2.956 30 1 DFEF CC(=O)[C@@H](Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1 40466573 GNOMIQUSXOTDFM-QGZVFWFLSA-N 318.394 2.901 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C2\[C@@H]3C[C@@H]4C[C@H](C3)C[C@@H]24)cc1 299816507 DJQRNONZIDNZMM-MEVQLRFUSA-N 304.415 2.695 30 1 DFEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ncc(Cl)cn2)cc1 169706219 NOTMRCGYOOQDBL-GFCCVEGCSA-N 313.788 2.597 30 1 DFEF C=CCOC(=O)[C@@H]1c2[nH]c3ccc(OC)cc3c2[C@H]2CCN1C2 28948242 TVXIQDYFBFLLAC-GTNSWQLSSA-N 312.369 2.750 30 1 DFEF C/C=C/C#CC#C/C=C\C=C/[C@H](CCOC(C)=O)OC(C)=O 238758898 PGHCYQUSYHWJAI-USGZCDKBSA-N 300.354 2.567 30 1 DFEF CCOC(=O)c1nc(C#Cc2cc(Cl)ccc2OC)c[nH]1 587912410 OAADIWUAPKWIKY-UHFFFAOYSA-N 304.733 2.648 30 1 DFEF COc1cc(C#N)c(OC)n1-c1c(N)cccc1Br 587934450 FSQHXMMLIPAZBX-UHFFFAOYSA-N 322.162 2.711 30 1 DFEF Cc1[nH]c(=O)c(C#N)c2c1C[C@H](c1ccc(N(C)C)cc1)CC2 27106325 ODWGRBAOQRSGOP-CQSZACIVSA-N 307.397 2.894 30 1 DFEF C[C@]12CC[C@H](O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@H]12 2356658636 ZCKXZEHILIXDGE-YGPGJXGHSA-N 304.430 2.850 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cn(CCF)nc1C(=O)O 587914522 BYZKXADTJAFHTI-UHFFFAOYSA-N 322.723 2.613 30 1 DFEF N#Cc1cnn(-c2ncnc3cc(-c4ccccc4)sc23)c1N 958064283 BEHHOYTWXNJGLF-UHFFFAOYSA-N 318.365 2.998 30 1 DFEF O=C(C=Cc1ccccc1)C[C@@H](O)CC=C[C@H]1CC=CC(=O)O1 2356436936 AIRSYDSTHSYQSN-WMZOPIPTSA-N 312.365 2.838 30 1 DFEF COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccccc1 253637781 DCZXCMQWAVEQGA-CMJKONHNSA-N 307.393 2.620 30 1 DFEF CC1(C)CN(c2ccc(C#Cc3ccccc3)cn2)C(=O)CO1 144733565 OXFJFOLEFXYRTF-UHFFFAOYSA-N 306.365 2.623 30 1 DFEF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cccc(C#N)c2[nH]1 587223736 FGPTZPVUYIHJCK-GFCCVEGCSA-N 320.352 2.518 30 1 DFEF COC(=O)c1cc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2cn1 587965055 GNAYIAUCPQAGLH-FPLPWBNLSA-N 321.336 2.949 30 1 DFEF Cc1cccc(O)c1-c1cc([C@H]2CCCNC2)c(C#N)c(N)n1 28347044 LISRATAMYXXEKM-LBPRGKRZSA-N 308.385 2.684 30 1 DFEF O=C1CSC(N/N=C/C2=C(Cl)c3ccccc3CC2)=N1 28712299 FWSLXQZAPDXREM-FRKPEAEDSA-N 305.790 2.788 30 1 DFEF COc1cc2c3c(c1)O[C@@](CC#N)(C1CCOCC1)[C@@H](C2)C3=O 587429184 ONDJIXAIWBPYDG-KSSFIOAISA-N 313.353 2.522 30 1 DFEF CC1=C[C@@]2(C(Cl)=CC1=O)c1ccsc1CCN2C(N)=O 962708058 JSRRWLSALUMYJM-AWEZNQCLSA-N 308.790 2.532 30 1 DFEF O=C1N=C(O)[C@@H](O)N1/N=C/c1ccc(-c2ccc(Cl)cc2)o1 2005120 ZLCCEBLPQOPIIT-DFWYYUMKSA-N 319.704 2.644 30 1 DFEF C=C(CN1C(=O)O[C@@H]2CC[C@@H](C(C)(C)C)C[C@@H]21)S(C)(=O)=O 169306176 KIBUSLBKVADCAE-FRRDWIJNSA-N 315.435 2.580 30 1 DFEF CNc1nc(-c2ccccc2O)cc([C@@H]2CCCNC2)c1C#N 28370102 FYJAMEFWBXWHSX-GFCCVEGCSA-N 308.385 2.835 30 1 DFEF Cc1cc(C)nc(/N=C(\N)NCCc2cccc(Cl)c2)n1 28388196 WEBGMFUPDPRNGZ-UHFFFAOYSA-N 303.797 2.525 30 1 DFEF C[C@H](CCC(=O)O)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)CC[C@@H]3O 2356802746 WJQWOEGUVPIDSQ-FWNPMIEWSA-N 320.385 2.591 30 1 DFEF CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1 38147650 XGPLYCXGOOHULQ-UZYVYHOESA-N 324.428 2.644 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c(C)nc(N)nc1Cl 587903800 ZKMJTQIGBJPLGF-UHFFFAOYSA-N 308.168 3.082 30 1 DFEF Cn1cc(C(=O)c2ccc3ccccc3c2)cc1/C=C/C(=O)NO 13559566 LPNBODJGOBHLOI-CMDGGOBGSA-N 320.348 2.928 30 1 DFEF COc1cc(/C=C(\C)C(=O)c2c(O)cc(O)cc2O)ccc1O 14618077 MBDHLQKZIVIDEY-WEVVVXLNSA-N 316.309 2.804 30 1 DFEF endogenous,in-man COc1cc(CC/N=C2\C=C(O)c3ncccc3C2=O)ccc1O 1647057 NHYSEWDAGLVKQO-CPNJWEJPSA-N 324.336 2.575 30 1 DFEF O=C(O)CCCCCO/N=C(\c1ccccc1)c1ncccn1 27326700 FQXCBDAHDKNLMQ-CAPFRKAQSA-N 313.357 2.891 30 1 DFEF CN(O)C(=O)CCc1ccc2c(c1)C(=O)c1ccccc1CO2 4929 JBBIBEHATNQSPR-UHFFFAOYSA-N 311.337 2.590 30 1 DFEF Cc1[nH]c(=O)c(C#N)c2c1C[C@@H](c1ccc(N(C)C)cc1)CC2 27106328 ODWGRBAOQRSGOP-AWEZNQCLSA-N 307.397 2.894 30 1 DFEF CCN(CC)C1=CC(=O)[C@@H](C(=O)OC)[C@@H](c2ccccc2)C1 40937197 PVIWXJSWEVZCOB-WBVHZDCISA-N 301.386 2.758 30 1 DFEF CCN(c1ccc(-c2csc(CC#N)n2)cc1)S(C)(=O)=O 587923568 XGCJDKCZCIGZHP-UHFFFAOYSA-N 321.427 2.662 30 1 DFEF CN(C(=O)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2)c1ccccc1 3946641 OXCHNAWHIAXEFF-QMQOJDGPSA-N 308.337 2.679 30 1 DFEF Cc1ccc(Cn2cccc2/C=C/C(O)=C/C(=O)C(=O)O)cc1 101058970 YHSSYKUUZMPGTK-UVBRKHIMSA-N 311.337 2.954 30 1 DFEF O=C(CO)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1 28225364 CJXRSGQCMDBIRC-CMDGGOBGSA-N 304.369 2.859 30 1 DFEF C[C@]12C=CC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2356480581 JCJRNURQXRSFJI-XDXCFIGLSA-N 300.398 2.834 30 1 DFEF CC#CC#CC=C1C=C[C@]2(CC[C@H](OC(=O)CC(C)C)CO2)O1 2356765097 OREUTJZDPOZILC-PKOBYXMFSA-N 314.381 2.948 30 1 DFEF C/C=C/C#CC#C/C=C/CC[C@@H](CCOC(C)=O)OC(C)=O 28953479 QQRFFZAYQSFFQP-CJVKPIBSSA-N 302.370 2.791 30 1 DFEF C[C@@H]1CC[C@H](C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12 70463265 DPFSOTYRUFYURL-MBNYWOFBSA-N 311.389 2.682 30 1 DFEF CC[C@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1CC=O 238781109 ZMIUDPUOTLDSHP-XEZPLFJOSA-N 303.402 2.935 30 1 DFEF C=C[C@H](O)C#CC#C[C@@H](OC(C)=O)[C@H]1O[C@H]1CCCCCCC 238740783 GWHBQXMCXHWXBO-ZSYWTGECSA-N 318.413 2.600 30 1 DFEF COC(=O)[C@@H](C#N)[C@@]1(C)NCCc2c(Cl)cc(Cl)cc21 963120588 KUPHPXUCTKVTHZ-RISCZKNCSA-N 313.184 2.667 30 1 DFEF COc1cccc2c3c(cnc12)CCN[C@]31CCCC[C@@H]1C=O 963067838 OWRMFWDXOKZYBD-KUHUBIRLSA-N 310.397 2.974 30 1 DFEF CCCCOc1cccc(/C(O)=C2\C(=O)CN(C(C)C)C2=O)c1 103154561 LRPNVJYYXNXVOA-MSUUIHNZSA-N 317.385 2.954 30 1 DFEF COc1ccc(NC(=O)C(=O)c2c[nH]c3cc(C#N)ccc23)cc1 73140802 QNHVPPXSXMKJBS-UHFFFAOYSA-N 319.320 2.870 30 1 DFEF N#Cc1ccc(O[C@@H]2CCC[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1 1857752279 ZXODGFWEXLCIQQ-FRFSOERESA-N 319.836 2.935 30 1 DFEF C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)CC[C@H](O)[C@@]3(O)[C@@H]2CC1 2356334286 CTJHIWATLDAYJJ-SKSLQVBQSA-N 302.414 2.936 30 1 DFEF C=CCNC(=O)c1onc(CSc2ccccc2)c1C(=O)O 8691334 ZDKZHXQLGMSFCH-UHFFFAOYSA-N 318.354 2.581 30 3 DFEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C/c1ccccc1 103172226 QEKLRVVJFNRHRT-RONKMWSCSA-N 312.369 2.671 30 1 DFEF CC1=C(C)N(C)[C@H](c2ccccc2Br)[C@H](O)C1=O 61936364 TWRVFRQTWMTZLJ-OCCSQVGLSA-N 310.191 2.660 30 3 DFEF Cc1cc(-c2cc(Cl)ccc2Cl)oc1C(=O)N=C(N)N 28822479 DMBYSALYVZPAGF-UHFFFAOYSA-N 312.156 2.975 30 1 DFEF CCOC(=O)C[C@@H]1COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 28373790 JKAHTVYDILZRDW-LLVKDONJSA-N 314.337 2.558 30 1 DFEF O=C(CCCCC1CCN(C(=O)Cc2ccccc2)CC1)NO 71329984 WCIKHHORMJJMDH-UHFFFAOYSA-N 318.417 2.534 30 1 DFEF CC/C=C\C[C@H]1C(=O)C(Br)=C[C@@H]1CC(=O)OC 40835778 AVQMWEPSSQERIV-BYIQDMNASA-N 301.180 3.000 30 1 DFEF C#CCOc1ccc(-c2nc3cc(C(=O)N(C)C)ccc3[nH]2)cc1 587563849 LQBRLMIWPMKNNM-UHFFFAOYSA-N 319.364 2.944 30 1 DFEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(NC(N)=O)cc3)nc12 587243049 CDSDODAOOIYBBE-UHFFFAOYSA-N 312.720 2.641 30 1 DFEF COc1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc(OC)c1O 587785193 IYPQHTAQYNYVIV-UHFFFAOYSA-N 320.308 2.696 30 1 DFEF N#Cc1ccc(OCc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1 587191260 RUBHPPSCKIQJHQ-UHFFFAOYSA-N 309.716 2.934 30 1 DFEF C#Cc1ncccc1[C@@H]1NCCc2cc3cccc(OC)c3nc21 963061488 CINFUZUEHDOVKK-FQEVSTJZSA-N 315.376 2.855 30 1 DFEF O=C(NO)[C@H](c1ccc(-c2cncnc2)cc1)c1ccccc1F 1857603077 INVRWIZGQPIKEM-QGZVFWFLSA-N 323.327 2.920 30 1 DFEF C[C@@H]1CC[C@@H](C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 70463264 DPFSOTYRUFYURL-BZPMIXESSA-N 311.389 2.682 30 1 DFEF COC(=O)c1sc2cc(C#Cc3ccc(N)cc3)cnc2c1N 66077095 PABCEHVXWTVVDV-UHFFFAOYSA-N 323.377 2.647 30 1 DFEF C=C[C@H]1CNCC[C@@H]1CC(=O)c1[nH]c2ccccc2c1CCO 13397003 DPFKPQCJYMDGGR-UONOGXRCSA-N 312.413 2.687 30 1 DFEF biogenic COc1cc(C)c2c(c1OC)C(=O)C(=O)C1=C2O[C@H](C)C1(C)C 14823997 CHPHSYLPBKNVHO-SECBINFHSA-N 316.353 2.934 30 1 DFEF biogenic CCCc1c(O)ccc2c1O[C@]1(COC(C)=CC1=O)CC2=O 587485806 KATXQWOTWRSBKY-KRWDZBQOSA-N 302.326 2.552 30 1 DFEF Cc1c(C(=O)NCCCCCCC(=O)NO)oc2ccccc12 13490044 FNCKPAXJLONZLH-UHFFFAOYSA-N 318.373 2.927 30 1 DFEF O=C(O)CCCCCO/N=C(\c1ccccc1)c1ccncn1 13759477 SGRLAPQXGWRRMC-LVZFUZTISA-N 313.357 2.891 30 1 DFEF COC(=O)N1C[C@@H]2[C@@H](CCC[C@@]2(O)C#Cc2cccc(C)c2)C1 103273413 NWISFAOEVAKRIO-YQVWRLOYSA-N 313.397 2.576 30 1 DFEF CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)[C@@H]2O[C@H]2C1=O 72176969 VYIQZGUCEDELGZ-BFJAYTPKSA-N 312.406 2.794 30 1 DFEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@H]1CC[C@@H]2O 257788378 ZOIPFFUVGMVQGE-HCWBLQPYSA-N 304.430 2.850 30 1 DFEF endogenous,in-man CCN1C(=O)c2ccccc2N/C1=C\C=C1\C=CC(=O)C(O)=C1 13124172 OAKJERKBLGWEBY-UDTGVAFUSA-N 308.337 2.923 30 3 DFEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CSC(=N)N)[C@H]3C[C@@H]12 2356863557 VGWPEUWRADEUDJ-XRMRDTNMSA-N 308.447 2.927 30 1 DFEF CCc1ncnc(-c2ccc(C)nc2)c1C#Cc1ccc(N)nc1 148750490 MIMKLQMPRIENAX-UHFFFAOYSA-N 315.380 2.786 30 1 DFEF C#CCCC(=O)c1c(CO)oc2cc(Br)cnc12 587272777 BNLIXTZZGZERTF-UHFFFAOYSA-N 308.131 2.679 30 1 DFEF Cn1cc(C(=O)[C@H]2C[C@@H]2c2ccccc2)cc1/C=C/C(=O)NO 13559563 RLJXQVYXDDGCDN-KJMJWJSPSA-N 310.353 2.530 30 1 DFEF CN(C)CC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCC1 13825115 HLMQTIODJULMPD-FQEVSTJZSA-N 313.441 2.979 30 1 DFEF CC1=C2[C@H](O)[C@H]([C@H](C)C(=O)NCC(C)C)CC[C@@]2(C)C=CC1=O 17189352 LSLXPIOSZILQSX-VBZWBGKMSA-N 319.445 2.627 30 1 DFEF CC(C)COc1ccc(-c2nc(N)[nH]c(=O)c2Cl)cc1C#N 103254732 ZYEAQYVCQUGMBF-UHFFFAOYSA-N 318.764 2.579 30 1 DFEF C=C(C)[C@@H]1CC(=O)CC2=C(C1)[C@@H]1C(=O)O[C@@H]3CC(C)=C(C2=O)[C@@H]31 14887010 BFJXMCOXWGLNFP-BFPUKSLXSA-N 312.365 2.689 30 1 DFEF biogenic O=C(NO)c1ccc(CNCCc2cccc(Cl)c2)cc1 40901397 POPITJXFXOAKHG-UHFFFAOYSA-N 304.777 2.791 30 1 DFEF C=C(C)n1c(=O)n(C(=O)CC)c2cc(Br)cnc21 1857762764 RSZXVKSKBXMDQL-UHFFFAOYSA-N 310.151 2.501 30 1 DFEF C=C(C#CC1=C[C@@H](OC(C)=O)[C@@H]2O[C@@H]2C1=O)CCC=C(C)C 14770211 UDBAGMPPKFTSPW-BPQIPLTHSA-N 300.354 2.501 30 1 DFEF C=CCNC(=S)NN=c1c2c([nH]c3ccccc13)CCCC2 1857602143 ZNKBYJMHBTUJRQ-UHFFFAOYSA-N 312.442 2.513 30 1 DFEF C=C(C)[C@H](C(=O)OC)n1scc(NCc2ccccc2)c1=O 1728239 WZTBFNVINHAJHR-CQSZACIVSA-N 318.398 2.812 30 1 DFEF O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2cncnc2)(C2CC2)N1 6567404 HVBIKFMINXGRGX-QGZVFWFLSA-N 324.771 2.922 30 1 DFEF C=CCOC[C@@H]1CN2C(=O)CC[C@]2(c2ccc(Cl)cc2)O1 27523067 YRFYVFGGIGLETA-GOEBONIOSA-N 307.777 2.717 30 1 DFEF C[C@H]1C=C[C@H](CO)c2c(O)c3c(c(O)c21)C(=O)C=CC3(C)C 28874250 OCTPKVWKIVNHLF-VHSXEESVSA-N 300.354 2.877 30 1 DFEF O=C(/C=C/c1ccc2c(ccn2C(=O)c2ccccc2)c1)NO 84759156 KNHVPUXPJPZSFZ-VQHVLOKHSA-N 306.321 2.848 30 1 DFEF COc1ccc(-c2cc(NC3CC3)n3ncc(C#N)c3n2)cc1 84652731 UNLDASRNKRNZMS-UHFFFAOYSA-N 305.341 2.851 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(O)c(C=O)cc1O 587900832 RAQPNOMMAQAILJ-UHFFFAOYSA-N 302.713 2.972 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccn([C@H](C)C(=O)O)n1 587913163 IZRCHMJTCDQCBV-SNVBAGLBSA-N 304.733 2.591 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cncc(-n2cncn2)c1 587909885 BSTIODILPFPPDL-UHFFFAOYSA-N 310.744 2.724 30 1 DFEF O=S1(=O)CC/C(=N/Nc2ccc(F)cc2)c2ccsc21 13132682 WECHKYFJUXKXTD-VBKFSLOCSA-N 310.375 2.881 30 1 DFEF Cc1ccc(N/N=C2/CS(=O)(=O)N(C)c3ccsc32)cc1 15923938 FBTLHIHBOZOGFC-VBKFSLOCSA-N 321.427 2.652 30 1 DFEF CCOC(=O)C1=C(Nc2ccc3c(c2)CCC3)SCC1=O 101701182 AYIMABIWTVIPOD-UHFFFAOYSA-N 303.383 2.678 30 1 DFEF Nc1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cn1 28646567 SUHHWCMRXBCKRN-UHFFFAOYSA-N 321.771 2.756 30 1 DFEF C#CC#CC=C1C=C[C@]2(CC[C@H](OC(=O)CC(C)C)CO2)O1 2356765754 MOWZFHQUHAVMGW-FUHWJXTLSA-N 300.354 2.558 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2c(=O)n(C)cnc2c1 587908129 UPCDPTXEJMPNIL-UHFFFAOYSA-N 324.767 2.995 30 1 DFEF C=CCN1C(=O)S[C@H](Cc2nc3cc(F)c(F)cc3[nH]2)C1=O 587038916 NVSUJHWHFYVAIB-LLVKDONJSA-N 323.324 2.634 30 1 DFEF C=CC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)[C@@]2(C)O 169316827 SFLZEFJIGARNRQ-AQNXPRMDSA-N 313.441 2.998 30 1 DFEF CCCCN(CCCC)S(=O)(=O)/N=C(\O)OC(C)(C)C 28650912 RMEAZCIZNNDPAC-UHFFFAOYSA-N 308.444 2.863 30 1 DFEF Cc1cc(O)c2c(c1)COC1=C2C(=O)c2cccc(O)c2C1=O 2356582247 YNSBQQDFVFAXHN-UHFFFAOYSA-N 308.289 2.727 30 1 DFEF C#C[C@]1(O)CO[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C 26992283 JXSFWBDECFNFEC-SLHNCBLASA-N 312.409 2.904 30 1 DFEF CCCCCCCCCC(P(=O)(O)O)P(=O)(O)O 43352271 GGTJYTBKZNEKOD-UHFFFAOYSA-N 302.244 2.809 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccccc1CNCCO 587901908 ZRCAWTYTLLRWTO-UHFFFAOYSA-N 315.800 2.830 30 1 DFEF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](Cn3ccnc3)[C@@H]2CC1 169308960 YDUSSERGUGNXIE-KMCHJYMNSA-N 316.401 2.719 30 1 DFEF C[C@@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43CO)[C@H]1CCC2=O 1857565064 ARFAFOAPBXHFTC-AUKGUFSJSA-N 300.398 2.836 30 1 DFEF C/C(=N\NC(N)=S)[C@H](C)Oc1ccc(Cl)c(Cl)c1 103257697 NXPBTKVPMPQFET-CKLBDGOISA-N 306.218 2.970 30 1 DFEF C=C1[C@H](O)[C@@]23CC[C@H]4C(C)(C)[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 100782579 RSUQJXHMFVYBBS-CLCZPKKHSA-N 320.473 2.888 30 1 DFEF endogenous,in-man COc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1 113410503 JCUOIESTVMCOPX-AWEZNQCLSA-N 308.381 2.557 30 1 DFEF N#Cc1cccc(CN2CCOC[C@@H](Oc3ccccc3)C2)c1 2356694694 CJODYNQBENBRMC-IBGZPJMESA-N 308.381 2.838 30 1 DFEF CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1 36323060 DPOJEFZKFIWUGN-ROUUACIJSA-N 307.397 2.642 30 1 DFEF COc1ccc(Oc2ncc(C#C[C@H](C)NC(C)=O)s2)cc1 36185004 DWXGJUAKEPHPJC-NSHDSACASA-N 316.382 2.820 30 1 DFEF CCS(=O)(=O)Nc1ccc2c(c1)/C(=N\O)c1ccccc1-2 84559547 PQUNEYJUWFRWRP-NXVVXOECSA-N 302.355 2.655 30 1 DFEF C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)c(OC)cc1O 299839256 RBCFYTZLBJIUHN-QPEQYQDCSA-N 305.355 2.795 30 1 DFEF C=C(CO)[C@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(=O)/C(C)=C\C 13305847 UPSRXWDWIBMDPV-RQJZHBNNSA-N 316.353 2.749 30 1 DFEF O=C(NO)c1ccc(Cn2c3c(c4ccccc42)COCC3)cc1 1857586871 PLXSOPIGQFDAJE-UHFFFAOYSA-N 322.364 2.881 30 1 DFEF CCn1ncc2ccc(N/C(C)=C3\C(=O)C=C(C)OC3=O)cc21 1857597440 WTCSSBCXYLKNDQ-LFIBNONCSA-N 311.341 2.772 30 1 DFEF C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)C(=O)CC[C@H]12 2356448603 JDBXHXOAXIPCIC-YXIFDLGNSA-N 300.398 2.834 30 1 DFEF O=C1C(Br)=C(Nc2ccccc2)C(=O)c2[nH]cnc21 27109057 ODXLFUPIWPYWLP-UHFFFAOYSA-N 318.130 2.507 30 1 DFEF C=C1CCCC(C)(C)[C@@H]1CCC(C)=CC(=O)OC[C@@H](O)CO 2356508474 HFULRMSLMBVSDW-JKSUJKDBSA-N 310.434 2.992 30 1 DFEF CC(=O)OC[C@]1(c2ccc(C)cc2OC(=O)CC(C)C)CO1 2356699083 BNIADVUHYGCPMW-QGZVFWFLSA-N 306.358 2.735 30 1 DFEF Cn1cc(C(=O)CCCc2ccccc2)cc1/C=C/C(=O)NO 13559555 XYTGXPHPSWJSCC-ZHACJKMWSA-N 312.369 2.749 30 1 DFEF CN(c1ccc(Cl)c(Cl)c1)c1ncc(C(=O)NO)cn1 166631320 WEKANNZGPOUFCI-UHFFFAOYSA-N 313.144 2.670 30 1 DFEF CC=CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C=C[C@@]3(C)[C@@]1(C)[C@]21CO1 2356728503 LRZPVTZOUNOLKP-VYHSGFQXSA-N 316.397 2.943 30 1 DFEF CC(=C1C(=O)C[C@H]2[C@@H]1C2(C)C)N1CCN(c2ccccn2)CC1 2356734311 FICVESBZWGMBSB-KSSFIOAISA-N 311.429 2.723 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(N)c(N)c1Cl 587909007 HUAZNPNEZMLVSU-UHFFFAOYSA-N 308.168 2.961 30 1 DFEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(C=O)n1 587902887 DJMAIPXOSCSPIY-UHFFFAOYSA-N 301.729 2.965 30 1 DFEF N#CN/C(=N/Cc1ccccn1)NCC12CC3CC(CC(C3)C1)C2 1772644885 HIHBRAWDFBIBNF-UHFFFAOYSA-N 323.444 2.814 30 1 DFEF C[C@@H]1c2ccccc2C[C@H]1C(=O)NCCCCCCC(=O)NO 13490048 YQUQVMVGXIACFA-CZUORRHYSA-N 318.417 2.535 30 1 DFEF O=C(O)CCc1c(C(=O)NO)[nH]c2cc(Cl)cc(Cl)c12 13490382 MOJICEXBFDXLFZ-UHFFFAOYSA-N 317.128 2.611 30 1 DFEF CCN1CCN(c2ccc(N/C=C3\C=CC=CC3=O)cc2)CC1 104026416 PXYXWKCDMJNMFG-FOCLMDBBSA-N 309.413 2.819 30 3 DFEF CCCCCCCCC/C=C/CCC[C@H](O)[C@H](O)[C@H](N)CO 62238103 CQKNELOTFUSOTP-CAIRHXIQSA-N 315.498 2.895 30 1 DFEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1ccc(F)c(C(N)=O)c1 587915400 NNFBSTCYXBBHQH-UHFFFAOYSA-N 303.720 2.986 30 1 DFEF CN(O)C(=O)C[C@@H](O)c1ccc(OCc2ccccc2)cc1 1857587265 AQDMVXJLQSLNAB-MRXNPFEDSA-N 301.342 2.537 30 1 DFEF C#CCCNc1nc(Cl)c(C)n(Cc2ccccc2)c1=O 4168399 CIKMLHCFTMTRJY-UHFFFAOYSA-N 301.777 2.689 30 3 DFEF O=C1C2=C(NC(=S)N[C@H]2c2cccc(O)c2)c2ccccc21 101466648 PUBSTYZERDDJIW-AWEZNQCLSA-N 308.362 2.519 30 1 DFEF CCCCCCOc1ccc(-n2cc(C(=O)O)nn2)cc1C#N 1772655038 AEKINPIJIWCKKK-UHFFFAOYSA-N 314.345 2.796 30 1 DFEF Cc1cc2c(C(=O)OCC34CCN(CC3)CC4)c[nH]c2cc1C#N 1772609685 ACMPWXUWIYCNTH-UHFFFAOYSA-N 323.396 2.991 30 1 DFEF O=C1NC2=C(C(=O)c3ccccc32)[C@H](c2cccc([N+](=O)[O-])c2)N1 5668668 MADAZCSFUNHSHA-AWEZNQCLSA-N 321.292 2.556 30 1 DFEF biogenic N#Cc1ccccc1COc1cccc(/C(O)=C/C(=O)C(=O)O)c1 100983552 BWKUWMDQNFOXQJ-SXGWCWSVSA-N 323.304 2.690 30 1 DFEF COc1ccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)cc1 101466634 NFNBZWYHKFLQAP-OAHLLOKOSA-N 322.389 2.822 30 1 DFEF CC=C(C)C(=O)O[C@@H]1CC[C@]2(O)CC(=O)C(C)=C[C@@]2(C)[C@H]1C 2356528547 ZAHFRYNALVXHDX-DHXZDTOLSA-N 306.402 2.951 30 1 DFEF [CH2-]c1c2c(C)nc(OC)c(C#N)c2nc[n+]1Cc1ccc(C)cc1 72123280 UDSVPWHQCHENBI-UHFFFAOYSA-N 318.380 2.645 30 1 DFEF N#Cc1ccc(-c2cnc3ccc(NC[C@@H]4CCCO4)nn23)cc1 40955845 XNXUAUVDPXAUGI-HNNXBMFYSA-N 319.368 2.859 30 1 DFEF C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(O)c1 13139920 PKZPBKCYYIEGIX-YBEGLDIGSA-N 324.789 2.748 30 3 DFEF O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2ccccc2)c1 101694995 LJHWIRSYGZWIAK-GDNBJRDFSA-N 311.293 2.648 30 1 DFEF O=C(O)C1=C(Nc2cccc(F)c2)C(=O)c2ccccc2C1=O 102987620 WIDDHSKGTMBZOJ-UHFFFAOYSA-N 311.268 2.656 30 1 DFEF C=C1CCCC(C)(C)[C@H]1CCC(C)=CC(=O)OC[C@@H](O)CO 2356508466 HFULRMSLMBVSDW-HOTGVXAUSA-N 310.434 2.992 30 1 DFEF CCOC(=O)c1c2c(n3ccc(C#N)cc13)C(=O)C(C)=C(C)C2=O 73221250 GJCQQZGGRYDQKF-UHFFFAOYSA-N 322.320 2.703 30 1 DFEF COc1ccc(-c2c(C#N)n(O)c3cc(C)ccc3[n+]2=O)cc1 139349695 WXXBXNGQWSQGDY-UHFFFAOYSA-N 308.317 2.649 30 1 DFEF CO/C(O)=N/C1=NC[C@@H](c2ccc(Cl)cc2Cl)CN1 49916968 VQTDVVOWSFTGPC-UHFFFAOYSA-N 302.161 2.597 30 1 DFEF N#Cc1ccccc1[C@@H](/N=N/c1ccc([N+](=O)[O-])cc1)C(N)=O 95586261 QIRNFUBYAXGXOI-IWHJNQCMSA-N 309.285 2.777 30 1 DFEF O=C1N/C(=N\c2nccs2)S/C1=C\c1cccc(O)c1 95593598 GLUHRJHOHJHBBE-YFHOEESVSA-N 303.368 2.740 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(F)cnc1C(=O)O 587917197 BSFBKUASFLLONE-UHFFFAOYSA-N 305.692 2.981 30 1 DFEF CC(C)(C)c1cc[n+](C/C=C/C[n+]2ccc(/C=N\O)cc2)cc1 28872254 GGKOHSRSTLMFQI-SNAWJCMRSA-O 311.429 2.624 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C2\[C@@H]3C[C@@H]4C[C@H](C3)C[C@H]24)cc1 102976773 DJQRNONZIDNZMM-HLNAYIFOSA-N 304.415 2.695 30 1 DFEF CC[C@H](C)/C=C(C)\C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@H]2CO1 238766025 CDNUINONZTWWCE-RQCHLWOASA-N 318.413 2.686 30 1 DFEF C=CC[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O 13860568 QXQVYWNPLQQTFJ-APHBMKBZSA-N 309.406 2.672 30 1 DFEF COC(=O)[C@@H]1C(O)=C(/C=N/c2ccc(N)cc2)C(=O)CC1(C)C 101840105 CKXPWDOVHHPOIX-FRSZACSASA-N 316.357 2.571 30 1 DFEF CC[C@]12C[C@@H]3C[C@H](C1)C[C@](NCC(=O)N1CCC[C@H]1C#N)(C3)C2 103271698 LLQPGACJYAZRHP-JZFYCYHFSA-N 315.461 2.840 30 1 DFEF COc1ncccc1C#Cc1ccc(C[C@@H](C)NC(C)=O)cc1 113412167 UNIGCHUIIHBUPJ-CQSZACIVSA-N 308.381 2.557 30 1 DFEF COc1ccc(C#C/C(C)=C\CO/N=C2\CN3CC[C@H]2C3)cc1 27726749 GZKRTTMTYORGJF-DWBKOXTPSA-N 310.397 2.701 30 1 DFEF C=CCC[C@@H]1CN(CC=C)S(=O)(=O)c2c(F)cccc2O1 96021246 KTGXVVXVQWESHQ-GFCCVEGCSA-N 311.378 2.730 30 3 DFEF COc1ccc(Cl)cc1C#Cc1ccc(CNCCO)s1 587920983 RGHALKZLJSQLFU-UHFFFAOYSA-N 321.829 2.892 30 1 DFEF COC1=C(c2ccc(O)cc2)C(=O)C=C(c2ccccc2)C1=O 1772656849 BDDHPUZVPUVKNL-UHFFFAOYSA-N 306.317 2.985 30 1 DFEF CSC(=N/C=C\c1ccc(OS(=O)(=O)O)cc1)SC 14772506 MQNPVMCYNHGNSQ-FPLPWBNLSA-N 319.429 2.921 30 1 DFEF CC[C@H]1Cc2cc(C#N)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 1857771546 WOMRUXPPQLKXQC-LBPRGKRZSA-N 324.336 2.601 30 1 DFEF COC(=O)c1ccc(/N=C/c2c(C(F)(F)F)n[nH]c2O)cc1 101885885 MCFVPJFLLJZVMJ-UBKPWBPPSA-N 313.235 2.671 30 1 DFEF CCOC(=O)c1n[nH]c(C)c1C#Cc1cc(Cl)ccc1OC 587903546 IXFZRHKTBNLIRC-UHFFFAOYSA-N 318.760 2.957 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(=O)[nH]c2c1 587907408 LZLJIFSRIGSHKL-UHFFFAOYSA-N 310.740 2.985 30 1 DFEF OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1OCc1ccccc1 13783058 NDTLZWYYUXUOQG-HKBOAZHASA-N 320.388 2.939 30 1 DFEF Cc1ccc(/N=N\c2c(N)nn3c(N)c(C#N)c(C)nc23)cc1 15961946 ZKADMMXJVPCHQZ-MRCUWXFGSA-N 306.333 2.798 30 1 DFEF CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ncccc2o1 1857638174 PLKUOGQAYYNHLT-UHFFFAOYSA-N 324.340 2.597 30 1 DFEF CC1(C)Cc2c(c(S)n(-c3ccccc3)c(=N)c2C#N)CO1 101566936 UUFGXTJRBQXUPW-UHFFFAOYSA-N 311.410 2.968 30 1 DFEF N#Cc1ccc(OCc2nc3cc4c(cc3[nH]2)OCCO4)cc1 587190708 NOBYLOQUPYDPQV-UHFFFAOYSA-N 307.309 2.785 30 1 DFEF Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@H](O)C(C)(C)O1 1772572034 MNZCYCLXXZBQIO-SFHVURJKSA-N 308.333 2.794 30 1 DFEF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\C#Cc1ccsc1 169350903 YYARMPHGHWVBMX-AXXRLSCESA-N 313.422 2.682 30 1 DFEF O=C1Nc2cc(O)c(O)cc2/C1=N/Nc1ccccc1Cl 66112541 LYLBKCPOFMFUOO-UHFFFAOYSA-N 303.705 2.520 30 1 DFEF C=C1C(=O)C[C@H]2C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@@H]3C[C@@H](O)[C@H]1C2(C)C 2356488465 NFQDTLZYFJOBFP-GSWNZAOVSA-N 320.429 2.634 30 1 DFEF C[C@@H]1C=C[C@H](CO)c2c(O)c3c(c(O)c21)C(C)(C)C=CC3=O 28874229 JWOBFTBMBKGBKH-NXEZZACHSA-N 300.354 2.877 30 1 DFEF C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1/NC(=O)[C@@H](C)NC1=O 210366042 MYRPIYZIAHOECW-HGLKBHAMSA-N 323.396 2.607 30 1 DFEF CCOC(=O)[C@]1(C#N)C(=O)CSC1=Nc1ccccc1Cl 263591228 NIQUVYQDICZJFG-CQSZACIVSA-N 322.773 2.759 30 3 DFEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(N)c1[N+](=O)[O-] 587900276 NUIQUZXWXHROMB-UHFFFAOYSA-N 317.732 2.821 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cn2ccnc2c(OC)n1 587912784 OAUPGVRTFKDYSU-UHFFFAOYSA-N 313.744 2.800 30 1 DFEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cnc1N 587908776 BOLIOMUFYPAWLT-UHFFFAOYSA-N 316.744 2.512 30 1 DFEF C[C@H](N/C(=N/c1ccc(C#N)cc1)NCC(=O)O)c1ccccc1 27849759 QBIFEYLZKPFJHE-ZDUSSCGKSA-N 322.368 2.571 30 1 DFEF C=CC[C@H]1C=C[C@H](OC(=O)OCC)[C@H](COC(=O)OCC)O1 7992121 ZUBOXJYNMWKZQR-AVGNSLFASA-N 314.334 2.601 30 1 DFEF C=C1[C@H]2C[C@@]3(CC[C@H]4[C@](C)(CCC[C@@]4(C)CO)[C@@H]3C[C@@H]2O)[C@H]1O 2356535869 LJSYRQSDMJDHAQ-PEVIDRIHSA-N 320.473 2.889 30 1 DFEF C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O)C[C@@H](C(=O)O)[C@@H]4CC[C@]3(C2)[C@@H]1O 40584885 YRHWUYVCCPXYMB-KCAJBWTJSA-N 320.429 2.592 30 1 DFEF CCc1ncnc(-c2ccnc(C)c2)c1C#Cc1ccc(N)nc1 148586356 ZANYQTXTLRUWAM-UHFFFAOYSA-N 315.380 2.786 30 1 DFEF C[C@]12CC[C@@H]3[C@H](C(=O)C=C4C=CCC[C@]43CO)[C@H]1CCC2=O 253694120 ARFAFOAPBXHFTC-ACJWMLNOSA-N 300.398 2.836 30 1 DFEF CCOC(=O)/C(O)=C/C(=O)c1ccn(Cc2ccc(F)cc2)c1 299860947 KAYFOLZMDVWTDQ-SXGWCWSVSA-N 317.316 2.863 30 1 DFEF Cc1ccc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1C#N 587188616 RDXSNWSCGQETRM-UHFFFAOYSA-N 313.338 2.657 30 1 DFEF CC1=C(CCCCC(=O)NCCC#N)C(=O)c2ccccc2C1=O 13585235 TUTOGQXXTPQLAF-UHFFFAOYSA-N 324.380 2.972 30 1 DFEF O=C1C(O)=C(Nc2ccc3c(c2)OCO3)C(=O)c2ccccc21 1857575396 GNKANKXFDWDCFR-UHFFFAOYSA-N 309.277 2.676 30 1 DFEF O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)NCCO 64560745 VYXVAROCVRXSDX-PKNBQFBNSA-N 311.381 2.701 30 1 DFEF COc1ccc(/C=N\N=C2/CC(C)(C)Cc3n[nH]c(=O)cc32)cc1 13118188 OMELJXJCHYXPCB-CSUIBDDGSA-N 324.384 2.574 30 1 DFEF C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccccc1 13746717 KXQYGIYJFYJKAE-UHFFFAOYSA-N 303.365 2.871 30 1 DFEF CCN1C(=O)/C(=N\NC(=S)Nc2ccccc2)c2ccccc21 16272016 QKUIXBYPXKTRTE-CYVLTUHYSA-N 324.409 2.744 30 1 DFEF O=c1cc(-c2cccc([N+](=O)[O-])c2)nc(NN=C2CCCC2)[nH]1 169338787 PALNJPUTASVWHB-UHFFFAOYSA-N 313.317 2.687 30 1 DFEF C=C1CC[C@@H]2[C@@H](c3c(C)c(O)c4c(c31)C(=O)C(O)(O)C4)C2(C)C 2356424491 PZUUDAZXGITTCS-ABAIWWIYSA-N 314.381 2.667 30 1 DFEF N#Cc1ccc2c(c1)C(N1CCCC1=O)=CC(CF)(CF)O2 26724843 VTXZHKRIFHRQNE-UHFFFAOYSA-N 304.296 2.592 30 1 DFEF O=C1C=C(Nc2cccc(O)c2)C(=O)C=C1Nc1cccc(O)c1 111913577 ZMCCHCLAIACTEF-UHFFFAOYSA-N 322.320 2.541 30 1 DFEF C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC(=O)O2 87612865 VFXONAZNJXMKND-GBHAUCNQSA-N 318.413 2.785 30 1 DFEF CCCCCCCCCCCC[C@@H](O)[C@@]1(O)C(=O)C=C[C@H]1O 85584349 BBWLIRJDGKYFLE-NUJGCVRESA-N 312.450 2.889 30 1 DFEF biogenic,in-vitro COc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1O 299852607 VFZYPVWQBTVMAJ-XMHGGMMESA-N 311.385 2.557 30 1 DFEF N#Cc1cc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2cc1C#N 586907491 MALKCRWQSCULLU-SNVBAGLBSA-N 316.320 2.887 30 1 DFEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](/C=N/N(C)C)N1 587755473 OUKIQWSAQRBFCG-VMNJHTTHSA-N 314.202 2.711 30 1 DFEF N#Cc1ccc(CC(=O)c2nn3c(c2Cl)CCCC3)nc1 96911177 ZSXQLCPBAMUAJS-UHFFFAOYSA-N 300.749 2.565 30 1 DFEF CCCCN(CCCC)CCCCC(=O)N(O)CCC(=O)O 473107642 JOXLKUIEOCJWEZ-UHFFFAOYSA-N 316.442 2.751 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)C(=O)O)cc1 587905692 DZDMZSCOAPJTER-MRXNPFEDSA-N 316.740 2.866 30 1 DFEF CCC(CC)=N/N=C1/SCC(=O)N1C(=O)c1ccccc1 1857762910 KCYKBIXJWPFCHX-BMRADRMJSA-N 303.387 2.934 30 1 DFEF C=C1CCC=C(C(=O)O)C[C@@H](OC(C)=O)CC(C)(C)C[C@H]1O 2356391352 VIGQBUBQFBUMBF-HUUCEWRRSA-N 310.390 2.837 30 1 DFEF CN1[C@@H]2CC[C@@H]1/C(=C\c1ccncc1)C(=O)/C2=C/c1ccncc1 102155688 NGSIJELMVRCJPQ-XXTGPJTISA-N 317.392 2.989 30 1 DFEF N#Cc1cc2c(N)c3c(nc2nc1N1CCCCC1)CCCC3 66258481 GAZLRMJAXHIEQV-UHFFFAOYSA-N 307.401 2.953 30 1 DFEF OC[C@H](O)C#CC#CCCCCCCC#C/C=C\Br 38691765 VNGBJHIEIWROOZ-OBEJXRGXSA-N 323.230 2.599 30 1 DFEF Cc1ccc(-c2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-])cc1 40407876 FEUCIRQEQDNANQ-UHFFFAOYSA-N 311.728 2.607 30 1 DFEF COc1ccc(/C=C/C(=O)O/N=C/c2ccccn2)cc1OC 473120502 DLUWPIGNEGMKJE-ZQRKBKQFSA-N 312.325 2.689 30 1 DFEF N#Cc1cc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2cc1C#N 586887554 UXTZLDVBYZVVFE-GRYCIOLGSA-N 302.337 2.945 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(N)cnc1NC(C)=O 587903788 ZABMVQAWGNHUBN-UHFFFAOYSA-N 315.760 2.684 30 1 DFEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(CN(C)C(C)=CC2=O)N1 962942219 FPGVOLDWRZBKFK-ORAYPTAESA-N 309.413 2.706 30 1 DFEF O=C(/C=C/c1ccc(CNCc2c[nH]c3ccccc23)cc1)NO 13528192 OCSBZWARGZLLJL-MDZDMXLPSA-N 321.380 2.976 30 1 DFEF N#Cc1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1 28525750 MAFLNXFHUQRUQV-UHFFFAOYSA-N 302.297 2.505 30 1 DFEF Cc1ccccc1C(=O)/C=C/c1cc(/C=C/C(=O)NO)n(C)c1 13528536 VBGBGVZEESAVLN-FIFLTTCUSA-N 310.353 2.748 30 1 DFEF CO/N=C1\c2ccc(C#N)cc2C(n2ccccc2=O)=CC1(C)C 13832202 DZSVRZIXMRDXTI-DYTRJAOYSA-N 319.364 2.999 30 1 DFEF CC(=O)OC/C=C/C#CC#CC/C=C/CCCCOC(C)=O 14722125 CODVJXSXJRWYNA-BGUVSGJASA-N 302.370 2.792 30 1 DFEF CC1(C)Oc2cc(OC(=O)c3cccc(C#N)c3)ccc2C[C@H]1O 72176184 OSAHOUFBMXGQCF-QGZVFWFLSA-N 323.348 2.852 30 1 DFEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)nc1 142369446 GFTXLZRTKZETFM-HNNXBMFYSA-N 322.408 2.947 30 1 DFEF C#C[C@]1(O)CO[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C 169358805 JXSFWBDECFNFEC-MDMHHNQBSA-N 312.409 2.904 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c(C2CC2)nn(C)c1N 587902933 SLCBRFHODUNDNP-UHFFFAOYSA-N 301.777 2.942 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc2c(c1)OCCN2 587910416 ZMIVEHARAOUTMX-UHFFFAOYSA-N 300.745 2.948 30 1 DFEF COc1cc(/C=C/C(=O)[C@@H]2CCC=CC2=O)cc(OC)c1OC 1772655074 CXICHMDYXHHPAM-MMQHEFTJSA-N 316.353 2.830 30 1 DFEF CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2 34633948 MNKJDIFJOOLBQY-NXVVXOECSA-N 319.320 2.617 30 1 DFEF C=C1C[C@@]23CC[C@H]4[C@](O)(CO)C[C@@H](O)C[C@]4(C)[C@@H]2CC[C@H]1C3 299848560 LKOWFJUNMDOBFF-YUKVWFQKSA-N 306.446 2.643 30 1 DFEF CCNC(=O)c1cncc(C#Cc2cc(Cl)ccc2OC)c1 587908065 KQLJGKOZKRDPRT-UHFFFAOYSA-N 314.772 2.893 30 1 DFEF C=CC[C@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]21 13781258 AIOPERPCMDNFTR-ILXRZTDVSA-N 301.342 2.515 30 1 DFEF C[C@@H](N=C1C=C(O)c2cccnc2C1=O)[C@H](O)c1ccccc1 1857622641 LIMIJZWHZNGVBU-DIFFPNOSSA-N 308.337 2.740 30 1 DFEF C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NC1CCCCC1 2356311358 IPHSNVYKFPAQMM-DZKIICNBSA-N 307.507 2.680 30 1 DFEF CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](N)CO 71789091 CQKNELOTFUSOTP-HMTIOLNVSA-N 315.498 2.895 30 1 DFEF endogenous,in-man N#Cc1ccccc1SCc1nc2cccc(C(N)=O)c2[nH]1 586965427 WIMISRLEJYWMMC-UHFFFAOYSA-N 308.366 2.826 30 1 DFEF Cn1cc(C(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1/C=C/C(=O)NO 13559562 RLJXQVYXDDGCDN-XLBHYRNJSA-N 310.353 2.530 30 1 DFEF CCCCO[C@@H]1CCC[C@@H]2C1=C(C(=O)O)N[C@@H]2[C@H](C=O)CC 100036343 WRBRCIHZCYLBFW-KYEXWDHISA-N 309.406 2.507 30 1 DFEF in-vivo CCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@@H]2OC(=O)[C@H]1CCCN1 2356573380 LOOAMPJDSIVZQC-AYBZRNKSSA-N 315.413 2.852 30 1 DFEF N#Cc1ccc(OCc2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1 587191226 RKGPSWYRRQSICT-UHFFFAOYSA-N 318.336 2.898 30 1 DFEF C/C=C/C#CC#Cc1ccc([C@@H](COC(C)=O)OC(C)=O)s1 13486465 SZRQIJOTIIDHCG-DWTRPJMMSA-N 316.378 2.846 30 1 DFEF OCCCCCCCCCCC=CC#CC=COC[C@@H](O)CO 2356461687 PWEKCZHKMCHXSQ-IBGZPJMESA-N 324.461 2.933 30 1 DFEF O=C1N[C@@H]2CCCC[C@H]2N=C1/C=N/Nc1ccc(Cl)cc1 103274499 FLIDBFZLUKUMBZ-SSTXIFODSA-N 304.781 2.620 30 1 DFEF CCCCCCCCCCCC[C@]1(O)[C@H](O)C=CC(=O)[C@@H]1O 2356327919 LGOYOMBWODTOJH-SQNIBIBYSA-N 312.450 2.889 30 1 DFEF CN(C)CC/N=C(\O)c1cccc(-c2cccc3nccn23)c1 61925645 KVFNREWFBFJKJW-UHFFFAOYSA-N 308.385 2.868 30 3 DFEF CC[C@@H](C)[C@H](NC[C@@H](N)CS)C(=O)Nc1cccc(C)c1C 36330469 QCDWTMFXTPGXRM-XFJVYGCCSA-N 323.506 2.503 30 1 DFEF Nc1nc(N2CCCC2)c2c(C#Cc3ccccc3)c[nH]c2n1 222800142 PFDYIZWUJSPGHR-UHFFFAOYSA-N 303.369 2.540 30 1 DFEF in-vitro CCCCCCCC(=O)NCCCc1nc2c(N)ccnc2[nH]1 587228128 JBRIWXOFGPDCMI-UHFFFAOYSA-N 317.437 2.949 30 1 DFEF COC(=O)c1cccc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)n1 587639092 MVUXTHIMPPUQQU-UHFFFAOYSA-N 321.292 2.586 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)C(=O)O)cc1 587905691 DZDMZSCOAPJTER-INIZCTEOSA-N 316.740 2.866 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(C(N)=O)c1 587902135 LLIKDQMJGPOLSD-UHFFFAOYSA-N 315.756 2.856 30 1 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)C(=O)C4=C(C(=O)[C@H](C)[C@@H]4O)[C@@H]13)C2(C)C 2356850256 POSJOOWBIBDQRR-FXDSVVNMSA-N 314.425 2.936 30 1 DFEF CC(C)COc1ncccc1/C(=N/O)N(C)Cc1cccnc1 72186581 MMYZOQFSQKXXMB-SILNSSARSA-N 314.389 2.779 30 1 DFEF N#Cc1cccc(CN2CCN(C(=O)Nc3ccccc3)CC2)c1 95556435 QBHONBZQSRDGFY-UHFFFAOYSA-N 320.396 2.908 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccccc1-n1cnnn1 587902818 QBYLXMKAOJTJNK-UHFFFAOYSA-N 310.744 2.724 30 1 DFEF COC(=O)c1ccnc(C#Cc2cc(Cl)ccc2OC)c1 587913124 HVNIJYMLYJVNLU-UHFFFAOYSA-N 301.729 2.930 30 1 DFEF C=CCC(C)(C)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587954450 VOUJHRZRHRMTAK-UHFFFAOYSA-N 307.419 2.667 30 1 DFEF CC1=CC(=O)C[C@H](C)[C@]12CC[C@](O)([C@@]1(C)COC(C)(C)O1)C2 2356740432 IMLULKFPSSTWEH-HNONPPJISA-N 308.418 2.985 30 1 DFEF C/C=C/Cn1cc(/C=C/C(=O)CC(=O)C(=O)O)c2ccccc21 96285874 QQSICXXVGBCTNF-VHYPUYLQSA-N 311.337 2.844 30 1 DFEF C=CCCO[C@H]1CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587445238 ZXENCEMKHUWLFO-XUWXXGDYSA-N 300.354 2.937 30 1 DFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@@]1(C)[C@@H]2C(=C)CC[C@H]1OCC(C)C 2356687249 JNONTCCZBBVNFN-JCIRTYSKSA-N 320.429 2.863 30 1 DFEF CC(C)C[C@@H](C(=O)NO)C(=O)N(C)CCCCc1ccccc1 35275529 OWZYNHCXLDNSHU-INIZCTEOSA-N 320.433 2.635 30 1 DFEF N#Cc1nc(Cl)cc2nc(-c3cc(CO)ccc3F)[nH]c12 587140552 MXFOZWPQFIOAJG-UHFFFAOYSA-N 302.696 2.781 30 1 DFEF Cn1nc(C(F)(F)F)cc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587117559 KLVFCUYPGKSISL-UHFFFAOYSA-N 316.246 2.726 30 1 DFEF N#CCCN(Cc1cccs1)S(=O)(=O)c1cccc(F)c1 1857650570 PUOVPIKYIRHUQP-UHFFFAOYSA-N 324.402 2.992 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccccc2)[C@@H]1O 13742815 PVYVTVQCCNZQPD-IRXDYDNUSA-N 322.364 2.561 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@H](OC(C)=O)[C@@](C)(O)[C@@H]2C1 2356630753 CHDDYPARQRCBSM-XHHISWJOSA-N 324.417 2.615 30 1 DFEF CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)[C@H]2O[C@@H]2C1=O 72176970 VYIQZGUCEDELGZ-CLWVCHIJSA-N 312.406 2.794 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C(/N)NO)cc1 587906221 VDRUYJCZBJSRNF-YVLHZVERSA-N 314.772 2.984 30 1 DFEF CC1=CC(=O)[C@H]([C@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)CC1 963031979 PCQGETFBQRJDFX-JZKQVHKSSA-N 324.424 2.881 30 1 DFEF C[C@@H](C#N)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772643517 AFDUFMMORKZZEA-NSHDSACASA-N 307.357 2.602 30 1 DFEF CSc1c(C#N)c(O)n(-c2ccc(C)cc2)c(=O)c1C(C)=O 6522814 NXMNGCNMCWMSTM-UHFFFAOYSA-N 314.366 2.648 30 1 DFEF COc1ccccc1C1=C/C(=C2/C=C(Cl)C=CC2=O)NN1 104029432 NWJQDHGZJRCLFY-WYMLVPIESA-N 300.745 2.660 30 3 DFEF N#Cc1cccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)c1 103224321 KXYGPGRNZVXKSD-KPKJPENVSA-N 311.391 2.632 30 1 DFEF C=C(Cl)CN(CC(=C)Cl)S(=O)(=O)c1ccc(N)cc1 95592468 CCABKYPWSAHUSW-UHFFFAOYSA-N 321.229 2.765 30 1 DFEF C/C=C/C#CC#C/C=C/C=C\C[C@H](CCOC(C)=O)OC(C)=O 238779477 VFLBRKFVSDXIMN-CXUKQVBBSA-N 314.381 2.957 30 1 DFEF C#CC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(CC)nc1C)C(=O)N2C 621431707 YFODJYUYYILIKW-UVTDQMKNSA-N 319.364 2.613 30 1 DFEF CC#Cc1nc2cc(C(=O)OCC)cc(Br)c2[nH]1 587954007 YMTWYKTVSXTLGT-UHFFFAOYSA-N 307.147 2.874 30 1 DFEF C[C@@H](CC(=O)/N=C(\N)NCCCc1ccncc1)c1ccccc1 169322661 BZTLHEUBSUYQTK-HNNXBMFYSA-N 324.428 2.639 30 1 DFEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(CCO)cc2)cc1 113410482 OISVGTZUJUDRCR-INIZCTEOSA-N 321.420 2.688 30 1 DFEF CCCn1c(C)c(C(=O)OCC)c2c1C(=O)C(C)=C(OC)C2=O 26985220 LZRMTCMEKBINAD-UHFFFAOYSA-N 319.357 2.683 30 1 DFEF CC(=O)c1cccc(/C(C)=N/NC(=S)Nc2ccccc2)n1 49110602 DTTVJTXNCKLKJO-YBFXNURJSA-N 312.398 2.995 30 1 DFEF N/C(=N\c1cccc(CNC[C@@H]2CCCN2)c1)c1cccs1 223077829 MRTCFHYZEYSLIF-HNNXBMFYSA-N 314.458 2.627 30 1 DFEF in-vitro Nc1ccc(/N=C2\c3ccccc3CN2c2ccc(N)nc2)cn1 299824308 KXMNUUBGNWUCJP-PTGBLXJZSA-N 316.368 2.740 30 1 DFEF CC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 653790940 IMYFQNJHSVCMDT-AGZLXIDLSA-N 320.374 2.812 30 1 DFEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC(=O)NC2=O 5811783 GPOVAOHLINYWJX-MUAMBBPCSA-N 315.413 2.771 30 1 DFEF Cn1nnnc1/N=N/C(=N/Nc1ccccc1)c1ccccc1 13142307 NCVHOSOLDNCFRL-LBEIZDTPSA-N 306.333 2.768 30 1 DFEF CNC(=O)/C(=N/OC)c1cc(OC)ccc1Oc1ccccc1 103184522 UWPCGCBUJLJJAW-KNTRCKAVSA-N 314.341 2.584 30 1 DFEF CN1CCc2c[nH]c3c2[C@@H]1C=C(NC=Cc1ccc(O)cc1)C3=O 2356810918 BCPIHSDDTNFUBV-INIZCTEOSA-N 321.380 2.590 30 1 DFEF CCN(CC)c1cccc(Oc2ncccc2/C(N)=N/O)c1 72186512 LUGKPTRKZSZGLZ-UHFFFAOYSA-N 300.362 2.815 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)CN)c1 587905423 SYIYJOVPGAYRQN-UHFFFAOYSA-N 314.772 2.646 30 1 DFEF COc1cc2c3c(c1)O[C@@](CC#N)([C@@H]1CCCOC1)[C@@H](C2)C3=O 587427317 DDTOERUYFBJVRC-IAISJRAMSA-N 313.353 2.522 30 1 DFEF CCOC(=O)c1c(C)[nH]c(/C=N/c2ccc(OC)cc2)c1O 13126390 KXVREXUAKZRPPC-RQZCQDPDSA-N 302.330 2.965 30 1 DFEF O=C1C=Cc2ccccc2/C1=C/NS(=O)(=O)c1ccccc1 104027149 WRFJCPPOLNWNBG-VBKFSLOCSA-N 311.362 2.602 30 3 DFEF CCC1=CC(=O)[C@@]2(C)[C@H]1CC=C(C)C[C@H]2OC(=O)[C@@H]1CCCN1 2356717009 DLPUOZGNMZKXKB-MFWIUYSUSA-N 317.429 2.932 30 1 DFEF C[C@H]1C(=O)C=C2CCCC[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1 38329386 UXKPJFAFIVQXBC-XJBGLIRHSA-N 306.402 2.785 30 1 DFEF CN(C)c1ccc2nc(CCCCCCC(=O)NO)[nH]c2c1 96914761 GUBSRZLADIYCGI-UHFFFAOYSA-N 304.394 2.627 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(O)cc(C=O)c1O 587899750 GMHRRTAADVOWIY-UHFFFAOYSA-N 302.713 2.972 30 1 DFEF N#Cc1nc2nc(CCc3ccccc3Cl)[nH]c2nc1C#N 587059593 TUYGFDIPRJWJLW-UHFFFAOYSA-N 308.732 2.535 30 1 DFEF CCn1ncc(C#Cc2cc(Cl)ccc2OC)c1CC(=O)O 587902483 FUFBHQDEAFYTLP-UHFFFAOYSA-N 318.760 2.592 30 1 DFEF C=CCN1C(=O)S[C@H](Cc2nc3ccc(F)c(C)c3[nH]2)C1=O 587039187 QWUMAHLKQBVKRY-LLVKDONJSA-N 319.361 2.803 30 1 DFEF C/C=C/C#CC#Cc1ccc([C@H](COC(C)=O)OC(C)=O)s1 13486466 SZRQIJOTIIDHCG-APHBUQMISA-N 316.378 2.846 30 1 DFEF COC(=O)c1cc(/N=C/c2cc(OC)ccc2OC)ccc1O 13732176 NXHOBVAJCSTTHA-VCHYOVAHSA-N 315.325 2.947 30 1 DFEF CC(C)C[C@H](Nc1ccccc1Br)C(=O)NCC#N 28371193 NROOIGDKQAVUOW-ZDUSSCGKSA-N 324.222 2.915 30 1 DFEF N#Cc1ccc(Cn2cc(COc3ccc(C#N)cc3)nn2)cc1 72181441 JLVBHJJETZTFDH-UHFFFAOYSA-N 315.336 2.649 30 1 DFEF C=CCOc1ccc2c(C)c(CCC(=O)O)c(=O)oc2c1C 95572309 DMKBEJHYGLZMRR-UHFFFAOYSA-N 302.326 2.992 30 1 DFEF N#Cc1nc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2nc1C#N 586890336 OFYDHDIICJGGAD-IJZKUYQOSA-N 304.357 2.564 30 1 DFEF C[C@H](Sc1ncccn1)c1nc2cc(C#N)c(C#N)cc2[nH]1 586963255 YYPAZKONCUXIAH-VIFPVBQESA-N 306.354 2.950 30 1 DFEF CCO/C=C(/C(C)=O)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443430 VHGCGTLQGZIGFY-SRRDUUQUSA-N 316.353 2.711 30 1 DFEF CSc1ccc([C@]2(CC#N)c3nn(C)cc3CCN2C)cc1 963954402 JICZHIBMBIIXGQ-QGZVFWFLSA-N 312.442 2.787 30 1 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3C(C)=CO[C@H](OC(C)=O)[C@@H]13)[C@@]2(C)OC(C)=O 2356565732 JKOBWARQKXFHLR-PNVOZDDCSA-N 320.385 2.960 30 1 DFEF CC1(C)CC(O)=C(CC(=O)c2ccccc2)/C(=N\N=C(N)N)C1 5734370 XHMOOVJSDVKISF-MOSHPQCFSA-N 314.389 2.521 30 1 DFEF C#CC[C@H](CCCCCC(=O)Nc1ccccc1)C(=O)NO 28821403 FVSKXOPTQXRXPL-CQSZACIVSA-N 302.374 2.721 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](COc1ccc(C#N)cc1)O2 587385816 GJEMRORHBHLORV-AWEZNQCLSA-N 308.337 2.862 30 1 DFEF N#Cc1cc2nc([C@@]3(N)C[C@@H]3c3ccccc3F)[nH]c2cc1C#N 587155606 JBUYOLNJQWPNRE-FZKQIMNGSA-N 317.327 2.787 30 1 DFEF N#Cc1cc(Cl)c2[nH]c([C@H](N)Cc3cscn3)nc2c1 587028781 WXGSDMPATXFYIT-SNVBAGLBSA-N 303.778 2.787 30 1 DFEF CN1[C@@H]2C3=C(C(=O)c4ccccc4C3=O)[C@@H]1C(=O)c1ccccc12 685933072 KAYRGFYBCCETPE-DLBZAZTESA-N 315.328 2.614 30 1 DFEF investigational CCC(=O)Nc1cc(N)c2c3c(cc(C(=O)/C=C/OC)nc13)C=N2 68198669 OGZSTTCVCWTRRH-SNAWJCMRSA-N 324.340 2.572 30 1 DFEF Cc1cc2c(c(O)c1O)[C@@]1(C)C=CC(=O)C(C)(C)C1=C(O)C2=O 2356613888 BBEWYNXZQMZAPG-GOSISDBHSA-N 314.337 2.837 30 1 DFEF C=C1CC[C@@H]2[C@H](CO)[C@H](O)[C@H](O)C[C@@]2(C)[C@@H]1CCc1ccoc1 196392512 OIVWMUPVCLMKJG-IDOBQSHNSA-N 320.429 2.535 30 1 DFEF Cc1noc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1C#N 96271176 MSYAQEKEYOPTSI-UHFFFAOYSA-N 300.362 2.945 30 1 DFEF COc1cc2c3c(c1O)[C@]1(C=CC(=O)CC1)CC[C@H]3N(C)CC2 238771682 WJUUEQJJDGQOOB-KUHUBIRLSA-N 313.397 2.881 30 1 DFEF C=C1C(=O)OC[C@@H]1[C@H](C=C(C)CC(=O)C=C(C)C)OC(C)=O 2356668419 PESOQZBIMLBDHX-HOTGVXAUSA-N 306.358 2.519 30 1 DFEF COc1cccc(C#Cc2ccc3c(n2)CCN(C(C)C)C3=O)c1 71340425 YMWZFVRRHGUOLL-UHFFFAOYSA-N 320.392 2.897 30 1 DFEF COc1ccc(-c2cc(C[C@@H]3CO3)ccc2O)cc1C[C@@H]1CO1 84618487 RZSVCGNVOPKXEE-HZPDHXFCSA-N 312.365 2.950 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(C#N)c(C(=O)O)c1 587908920 FHIXXMSJNPUPII-UHFFFAOYSA-N 312.712 2.713 30 1 DFEF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(C#N)cc2[nH]1 587223809 GOCOFLUXAGEUCU-GFCCVEGCSA-N 320.352 2.518 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccncn2)c1 587909136 KETUXVIGLYXFTJ-UHFFFAOYSA-N 310.744 2.724 30 1 DFEF O=C(CCCCCC[S@](=O)c1ccc(Cl)cc1)NO 13679861 SHQNYGFWQZNGED-LJQANCHMSA-N 303.811 2.904 30 1 DFEF CC[C@H](C)[C@@H]1N=C2c3ccccc3N=C(SCC#N)N2C1=O 34860502 GJNTXFUTWKADQU-GWCFXTLKSA-N 312.398 2.948 30 1 DFEF C=CC[C@@H](/C=C/c1ccccc1)n1cc(/C=C/C(=O)NO)nn1 72177423 QMMZZRBRXXVTHB-RKZRJXCSSA-N 310.357 2.627 30 1 DFEF COc1cc2c3c(c1)O[C@](C=O)(c1ccccc1C)[C@@H](C2)C3=O 587446451 WYZBYTFLUMXYLX-HNAYVOBHSA-N 308.333 2.845 30 1 DFEF C[C@]1(C=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353757 MAEFWSQZBRAQCS-NVXWUHKLSA-N 300.285 2.848 30 1 DFEF C=CCOC(=O)/C=C\c1cccc(C(F)(F)P(=O)(O)O)c1 13649130 VLPLUYJGXUFRFL-SREVYHEPSA-N 318.212 2.656 30 1 DFEF C=CCn1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)OC)CN(C)[C@@H]1C2 29486144 KPXSJGBSVOMSBS-QILLFSRXSA-N 324.424 2.960 30 1 DFEF C=C1[C@H](O)[C@@]23CC[C@H]4C(C)(C)[C@H](O)[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 100782580 RSUQJXHMFVYBBS-OVBDAQPSSA-N 320.473 2.888 30 1 DFEF endogenous,in-man COc1ccccc1[C@@H]1NC(=S)NC2=C1C(=O)c1ccccc12 101466624 WVUBKHVDTRCIGW-INIZCTEOSA-N 322.389 2.822 30 1 DFEF C/C(=N/O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(Cl)cc2)=[N+]1[O-] 103761273 KMNGMFUKLTZDHP-SLVCOGOPSA-N 311.769 2.689 30 1 DFEF C[C@@H](CC(=O)/N=C(\N)NCCCc1cccnc1)c1ccccc1 169322652 BRGLCLCWSZIUEA-HNNXBMFYSA-N 324.428 2.639 30 1 DFEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@@H]1CCOC1)CC2=O 587471113 ZIWBLPZQTHQESU-XIKOKIGWSA-N 315.369 2.999 30 1 DFEF N#Cc1c(-c2ccco2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 58538410 VDEDGIQMPAFXNZ-UHFFFAOYSA-N 322.107 2.545 30 1 DFEF O=C(O)[C@H]1CCC[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1 27900847 VSWXQPZVYYPRIX-RRFJBIMHSA-N 321.442 2.535 30 1 DFEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(OC)cc1 2356869365 XLGJQDKYSVSUDM-IJEWVQPXSA-N 314.385 2.587 30 1 DFEF COc1cc(C#N)ccc1O[C@H](c1ccccc1)[C@@H]1CNCCO1 89465226 FXNBCHXTTZIOEI-RBUKOAKNSA-N 324.380 2.675 30 1 DFEF in-vitro Cc1cc(-c2nnc(S)n2/N=C\c2sccc2C)[nH]n1 15987705 PJCWBMDCWGHWDJ-MLPAPPSSSA-N 304.404 2.517 30 1 DFEF COc1cc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)ccn1 113411408 BNDLCFIUQHLXFT-CQSZACIVSA-N 308.381 2.557 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3C[C@H]4CC[C@@H]2[C@@H]4C3)cc1 195507702 KGDFSOFNEIUXNM-UHHQXRMDSA-N 304.415 2.695 30 1 DFEF Cc1cc2c(cc1F)[C@]1(C=CC(C(C)C)=CC(=O)[C@H]1O)NCC2 962093657 PNIWYDGUOLUJTK-MOPGFXCFSA-N 315.388 2.557 30 1 DFEF CC(C)C[C@@H](Nc1ccccc1Br)C(=O)NCC#N 28371185 NROOIGDKQAVUOW-CYBMUJFWSA-N 324.222 2.915 30 1 DFEF CC(=O)N(C(C)=O)/C(=N\OC(=O)c1ccccc1)c1ccccc1 40585077 URYRKXPESZKPSJ-ZPHPHTNESA-N 324.336 2.600 30 1 DFEF C=C1[C@H](O)[C@@]23CC[C@H]4C(C)(C)[C@H](O)[C@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 100782587 RSUQJXHMFVYBBS-DVHHVVNSSA-N 320.473 2.888 30 1 DFEF endogenous,in-man CN(C)CCNC1=C(c2ccccc2)C(=O)c2ccccc2C1=O 102988620 JCHBNOBWQJOIDH-UHFFFAOYSA-N 320.392 2.628 30 1 DFEF C=CC[C@]1(CNC(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1 587387689 RUTWPKZVDKWSPL-QGZVFWFLSA-N 318.373 2.603 30 1 DFEF COC(=O)c1cnc(O)c(C#Cc2cc(Cl)ccc2OC)c1 587903337 OEZKUMBYEMILRL-UHFFFAOYSA-N 317.728 2.636 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(N)c(C(=O)O)c1C 587909645 XTSRTCWBRQNJJO-UHFFFAOYSA-N 316.744 2.732 30 1 DFEF C=CC[C@@]12OC[C@@H]3C[C@H](C[C@H]4C(=O)c5ccccc5O[C@@]341)C2=O 101152126 ZZDPKFBTCCLAGH-NZDFNXADSA-N 310.349 2.571 30 1 DFEF COc1cc2c(cc1OC)-c1nc(N/C=N\O)sc1CC2 84671655 NVZBTYJKPLSHCF-UHFFFAOYSA-N 305.359 2.755 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cnc1C#N 587903060 JGNWVHKQVKCUCQ-UHFFFAOYSA-N 312.712 2.713 30 1 DFEF CCCCC#C[C@H]1C=C[C@H](Oc2ccc(OC)cc2)[C@@H](CO)O1 13783148 YAQZTGRPZRYSJL-YTQUADARSA-N 316.397 2.952 30 1 DFEF COC(=O)[C@@]12C=CC(=O)C(O)=C1CC(CC/C=C(\C)CO)=CC2 103237178 DYWUBCAAXVGGJK-AJOBCWHBSA-N 318.369 2.536 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C(\S)c2ccccc2)cc1 26505840 HBIOETIYDXABJI-UHFFFAOYSA-N 306.412 2.565 30 1 DFEF CC1(C)Cc2ccc(C#N)cc2[C@H](NC(=O)c2ccccc2)[C@H]1O 26981308 FKFFUQXMIZUBBR-ZWKOTPCHSA-N 320.392 2.973 30 1 DFEF CCS(=O)(=O)Nc1ccc2c(c1)C(=NO)c1ccccc1-2 254156451 PQUNEYJUWFRWRP-UHFFFAOYSA-N 302.355 2.655 30 1 DFEF N#Cc1nc(Cl)cc2nc(-c3cccc(NC(N)=O)c3)[nH]c12 587241954 KQPPYTKGXPAODN-UHFFFAOYSA-N 312.720 2.641 30 1 DFEF Cc1ccc(C(=O)/C=C/c2cc(/C=C/C(=O)NO)n(C)c2)cc1 13528543 UNMQGAIQHCQDRC-MUDDOMJDSA-N 310.353 2.748 30 1 DFEF COc1ccc(/C(C)=N/N=C(/N)S)cc1OC1CCCC1 13535323 AJJQQVBTSKIKEJ-LICLKQGHSA-N 307.419 2.985 30 1 DFEF CCN(C)C[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(C)=C\CC[C@@]1(C)O[C@@H]21 53226680 IOJRINOHGKXMLW-ASAOEJFUSA-N 307.434 2.774 30 1 DFEF C[C@@H](/N=C1\C=C(O)c2cccnc2C1=O)[C@@H](O)c1ccccc1 100897942 LIMIJZWHZNGVBU-YOXVTLRFSA-N 308.337 2.740 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cnc1F 587918058 ZPAWARGBHUVHOV-UHFFFAOYSA-N 305.692 2.981 30 1 DFEF CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@H]2CO1 2356507538 CDNUINONZTWWCE-MNXTYGCHSA-N 318.413 2.686 30 1 DFEF C=CCOC(=O)c1c(C)nc2c(cnn2CCCCC)c1N 26575401 NUAROJLGCSZEFW-UHFFFAOYSA-N 302.378 2.855 30 1 DFEF O=C1C=CC(=Cc2c(-c3cccc([N+](=O)[O-])c3)[nH]oc2=O)C=C1 103916936 IKXORWQQWYLVLA-UHFFFAOYSA-N 310.265 2.622 30 3 DFEF C=CCON/C(CCC)=C1\C(=O)CC(C)(C)C(C(=O)OC)=C1O 112979908 OSKVCTBASLBKQC-ACCUITESSA-N 323.389 2.732 30 1 DFEF COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1CC=O 14441488 XGCZMWGDBJLFPV-UHFFFAOYSA-N 310.305 2.916 30 1 DFEF biogenic O=C1C(Nc2cc(F)ccc2F)=C(Cl)C(=O)c2[nH]ncc21 45317587 RIOLSFWWLFGSER-UHFFFAOYSA-N 309.659 2.629 30 1 DFEF N#Cc1cccc(-c2c[nH]c3ncnc(N4CCCOCC4)c23)c1 299867628 QKKGNTJMMJFQKS-UHFFFAOYSA-N 319.368 2.723 30 1 DFEF C#Cc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962891504 BRURZGZDXNAJDR-LPHOPBHVSA-N 309.340 2.669 30 1 DFEF CCNC(=O)Nc1ccc2ncc(-c3ccc(C#N)s3)nc2n1 165238366 RWXDBJGWZRCTGV-UHFFFAOYSA-N 324.369 2.766 30 1 DFEF C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)[C@H](O)CC1=CC(=O)CC[C@@]13C 118925648 RNCGWYKXAJCOLD-IGYHUTEBSA-N 304.430 2.850 30 1 DFEF C#CCn1nc(Cc2cccc3ccccc23)c2c(N)ncnc21 71295897 TYDGXGDYKRIRIF-UHFFFAOYSA-N 313.364 2.786 30 1 DFEF CN(C)C=Nc1nn(C)cc1C(=O)Nc1ccc(F)c(Cl)c1 254443176 URUZVDCLZMVLGV-UHFFFAOYSA-N 323.759 2.686 30 1 DFEF Oc1ncnc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc12 586901072 IRBAALZLLAZJOU-UHFFFAOYSA-N 302.293 2.718 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cc(N)c(N)c([N+](=O)[O-])c1 587903837 QZXLEEBMXFLBNF-UHFFFAOYSA-N 317.732 2.821 30 1 DFEF N/N=C/c1cn(-c2ccc(C(=O)O)cc2)nc1-c1ccccc1 1772656688 QCPQAFXQMFZVQR-VXLYETTFSA-N 306.325 2.530 30 1 DFEF O=C(O)C(=O)/C=C(\O)c1cccc(Cc2cccc(F)c2)c1 5974017 QEQBDJOPQAFQSS-GDNBJRDFSA-N 300.285 2.969 30 1 DFEF C[C@@H]1c2ccccc2C[C@@H]1C(=O)NCCCCCCC(=O)NO 13490046 YQUQVMVGXIACFA-CJNGLKHVSA-N 318.417 2.535 30 1 DFEF N#Cc1cccc(-n2c(-c3nonc3N)nc3ccccc32)c1 49000274 DYVOSGSPMIJGSF-UHFFFAOYSA-N 302.297 2.529 30 1 DFEF C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 62611652 WKDIZCSRKTURDM-GNASRIKNSA-N 314.381 2.941 30 1 DFEF in-man Cc1ccc(NC(=O)[C@H](C#N)C(=N)C(Cl)(Cl)Cl)nc1 169688692 JAEVLZZUERWPOE-SSDOTTSWSA-N 319.579 2.858 30 1 DFEF CN(C)C(=O)c1ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c1 587142948 HLOLNQXGVOKDBX-UHFFFAOYSA-N 308.316 2.942 30 1 DFEF CCOC(=O)[C@@]1(CC#N)c2c(F)cccc2C[C@H]2CCCN21 963115706 XKSBZFCATVWMIH-CXAGYDPISA-N 302.349 2.518 30 1 DFEF CNc1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 1857610033 FUMWNMUADNCBLZ-NVNXTCNLSA-N 307.305 2.889 30 1 DFEF C[C@@H]1CCCCN1CC(=O)N[C@@H]1S[C@H]2CCCC[C@@H]2[C@H]1C#N 1857759091 WCVCJZNMJLWOKE-WVCIDPQESA-N 321.490 2.748 30 1 DFEF C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 104374167 WKDIZCSRKTURDM-YSJMBFCJSA-N 314.381 2.941 30 1 DFEF in-man CC(=NCc1ccncc1)c1c(O)n(C)c2ccccc2c1=O 2356834858 KFEWUJJLRCYGTG-UHFFFAOYSA-N 307.353 2.648 30 1 DFEF CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NCC#N 33996786 DDCSRIBXCRSFLF-KRWDZBQOSA-N 323.396 2.624 30 1 DFEF O=C(O)c1cncc(NC(=O)[C@@H](CS)Cc2ccccc2)c1 89456358 IYTTWDDEBZRBIC-CYBMUJFWSA-N 316.382 2.507 30 1 DFEF CCC/N=C(\O)c1csc([C@@H](O)c2ccccc2OC)n1 82079038 GHXNENHXJMKIBJ-ZDUSSCGKSA-N 306.387 2.948 30 1 DFEF O=C(O)CCCCCO/N=C(\c1ccccc1)c1cncnc1 27326057 MAMGSMDPBKTNTA-LVZFUZTISA-N 313.357 2.891 30 1 DFEF CO/C=C1/C(=O)c2c(O)cc(OC)cc2[C@@H]2O[C@@](C)(OC)C[C@H]12 105578552 YNQDIUITYOXMCO-GQTFHTRASA-N 320.341 2.568 30 1 DFEF C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@@H]1O[C@@H]13 238747625 ANMVLYBUKZRDGA-BGZMRTKASA-N 306.446 2.740 30 1 DFEF N#Cc1cc(-c2nc3ccc(Br)nc3[nH]2)ccc1O 587188742 UEFURZLLZRIXQP-UHFFFAOYSA-N 315.130 2.965 30 1 DFEF N[C@H](N=O)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587190426 NVTGKRPVNYACBU-MRXNPFEDSA-N 309.329 2.837 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C#CCO)cs1)O2 587410882 RDGOREPSWMGUTB-OAHLLOKOSA-N 313.378 2.689 30 1 DFEF C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CCC4=C3C=C[C@]21CC 2356835323 KQUWZIRAKHNAAC-RQXATKFSSA-N 324.420 2.694 30 1 DFEF Cc1ccc(C[C@@H](C(=O)Nc2ccc(F)cc2)/C(N)=N/O)cc1 4169775 UAXQKPDVMDGWGR-OAHLLOKOSA-N 315.348 2.678 30 3 DFEF COc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1 113410500 JCUOIESTVMCOPX-CQSZACIVSA-N 308.381 2.557 30 1 DFEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@H]2O 2356730659 YLTCTXBDDHSLCS-UDFCFZJOSA-N 304.430 2.852 30 1 DFEF C=C[C@H](CO)[C@@H]1CCN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2C1 13370258 NJNIRLDYPHEFRF-VFVRVIDISA-N 312.413 2.977 30 1 DFEF biogenic C#CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 40915042 KCJGULQJAAMRPK-CSODTCANSA-N 313.356 2.512 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(CNCCO)cc1 587905932 NJIGWYCJFMBYDG-UHFFFAOYSA-N 315.800 2.830 30 1 DFEF Cc1cnc(NC(=O)CCCOc2cncc(C#N)c2)s1 1857602203 JUTJAVKNYIKTML-UHFFFAOYSA-N 302.359 2.516 30 1 DFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@]1(C)[C@H](O)C=CC(=C)[C@@H]21 2356376662 XSAKEXZLCIMBAO-FTGINLBMSA-N 318.413 2.639 30 1 DFEF CC=C(C)C(=O)Oc1cc(C)ccc1[C@]1(COC(C)=O)CO1 2356594638 XRTYDFQPBORLIK-KRWDZBQOSA-N 304.342 2.655 30 1 DFEF N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(NC(N)=S)c1 40951952 FVARWQPKBFNARS-UHFFFAOYSA-N 314.326 2.914 30 1 DFEF CC(=O)O[C@H]1C[C@@H]2[C@@H](/C=C(\C)CC[C@@]3(C)O[C@@]13C)OC(=O)[C@H]2C 238783258 CICCQDMWSPEONI-NFTGZUEWSA-N 322.401 2.774 30 1 DFEF C[C@]12C=CC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)[C@@H](O)C[C@H]12 253651252 OBKBVYFGWVTJCL-INHLHXMRSA-N 304.430 2.706 30 3 DFEF COc1cc2c3c(c1)O[C@](c1cccnc1)([C@@H](C)C#N)[C@@H](C2)C3=O 587435079 BJRUJAXZUGCZQC-LLJZQGTPSA-N 320.348 2.893 30 1 DFEF C=C1[C@H](O)[C@]23CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@H]2[C@@H](O)C[C@H]1C3 2356604985 MQWPDQKLLPDSQK-UIVPEWPISA-N 320.473 2.888 30 1 DFEF C=C(CO)[C@@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)C(C)=CC 2356621275 UPSRXWDWIBMDPV-IRXDYDNUSA-N 316.353 2.749 30 1 DFEF COC1=CC(=O)C2=C(C1=O)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2 73352019 XVFJSCSFPSFWMV-KYOGJALFSA-N 316.397 2.562 30 1 DFEF CCOC(=O)[C@@H]1C(=O)C=C(N2CCCC2)C[C@@H]1c1ccccc1 40420242 ICWJCHBOLDYCLJ-AEFFLSMTSA-N 313.397 2.902 30 1 DFEF CCOC(=O)[C@H]1C(=O)C=C(N2CCCC2)C[C@@H]1c1ccccc1 40420240 ICWJCHBOLDYCLJ-SJLPKXTDSA-N 313.397 2.902 30 1 DFEF C=CCn1c(O)c2cc3c(nc2nc1=S)CC(C)(C)OC3 198866863 IGHDVPDTFMGWRG-UHFFFAOYSA-N 303.387 2.904 30 3 DFEF C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)C(=O)O[C@@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1C3 238745258 QINXJSIKYUBGSE-INBXGFILSA-N 320.429 2.638 30 1 DFEF O=[N+]([O-])c1cc2nc(C#Cc3ccccc3)[nH]c2cc1[N+](=O)[O-] 587953390 JPLYQEAJCBONNN-UHFFFAOYSA-N 308.253 2.779 30 1 DFEF N#Cc1ccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2c1 587118626 PFYBQVIOTJOKFT-UHFFFAOYSA-N 305.263 2.893 30 1 DFEF Fc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1 103281546 VEPRZVRBPWNJOZ-INIZCTEOSA-N 300.308 2.500 30 1 DFEF COC(=O)CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@]4(C)C2)[C@H]31 102828526 NUIVTFDVMXNHQW-JELBRRRCSA-N 304.386 2.659 30 1 DFEF CCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@H]2OC(=O)[C@@H]1CCCN1 2356573383 LOOAMPJDSIVZQC-WDYCEAGBSA-N 315.413 2.852 30 1 DFEF C=C[C@]1(CO)C=C2[C@@H](CC1)[C@]1(C)C[C@@H](O)CC(=C)[C@H]1C[C@H]2O 2356574161 PHGNYTAZKMMHLI-LOQSQWRTSA-N 304.430 2.586 30 1 DFEF COc1ccc(O)c(-c2csc(N/N=C/c3cnc[nH]3)n2)c1 95586648 BAXKNAZTOPIDTM-UBKPWBPPSA-N 315.358 2.693 30 1 DFEF CCC(CC)COc1ccc(-c2cc(=O)[nH]c(N)n2)cc1C#N 95583673 ZHQTXGSZRMVZIA-UHFFFAOYSA-N 312.373 2.706 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(C#N)cc1)([C@H](C)O)O2 587387239 OVSCFVOFKVVDGR-BUXKBTBVSA-N 322.364 2.690 30 1 DFEF N#Cc1cc(-c2nc3c(Br)ccnc3[nH]2)ccc1O 587187601 HFBNNMUERNHEOR-UHFFFAOYSA-N 315.130 2.965 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccccc2)[C@@H]1O 13742814 PVYVTVQCCNZQPD-SJORKVTESA-N 322.364 2.561 30 1 DFEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43CO)[C@@H]1CC[C@@H]2O 13737734 VCNZMBLUQMGTAY-SMVSCOHQSA-N 304.430 2.852 30 1 DFEF C=C(C)[C@H](Cc1c(OC)c2ccccc2n(C)c1=O)OC(C)=O 15149444 IMKUHLXTRHRPOE-INIZCTEOSA-N 315.369 2.597 30 1 DFEF biogenic C=CCc1cc(/C=C/CO)ccc1OC[C@H](O)CNC(C)(C)C 40465948 OBFBEASZYVFAEL-DBWMJRBXSA-N 319.445 2.548 30 1 DFEF C#CCOC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587803573 XIMQXDTZRLBKLD-XPTSAGLGSA-N 312.182 2.813 30 1 DFEF O=C1C=C/C(=C\Nn2c(C3CCCCC3)n[nH]c2=S)C(O)=C1 13119018 HQERDFBWMBXDAA-PKNBQFBNSA-N 318.402 2.997 30 3 DFEF C=C1C[C@H](OCC(C)C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@@H](O)C[C@H]12 2356738640 XFXXIJNBGUYOSB-CMURFVSUSA-N 318.413 2.639 30 1 DFEF COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc2c(c1)OCO2 40952947 DWJXJHGWGVIVBQ-DUXPYHPUSA-N 314.293 2.731 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(N)=O)n1 587910584 IUPPVRGYRMUJHR-UHFFFAOYSA-N 321.163 2.896 30 1 DFEF CN1CCN(c2ccc3nc(C#Cc4ccccc4)[nH]c3c2)CC1 587954021 ZBSXHECYPVEVRJ-UHFFFAOYSA-N 316.408 2.715 30 1 DFEF C/C(=C/CC/C(C)=C/C(=O)c1cc(O)c(O)cc1O)C(=O)O 14618547 RTSRTVWJAJLQRY-KWNZIKDBSA-N 306.314 2.744 30 1 DFEF O=C(O)CCCCC/N=C/c1c(O)oc2ccccc2c1=O 8381872 BXMMKTVOBOIEOB-LICLKQGHSA-N 303.314 2.563 30 1 DFEF COc1ccc(NC(=O)[C@@]23C[C@@H]2/C(=N\O)c2ccccc2O3)cc1 66258521 VRGVOWFKLSZRDR-CMQPTGAZSA-N 324.336 2.663 30 1 DFEF in-vitro C=CCN1C[C@@H]2CCC[C@H]1CN2Cc1ccc(OC)cc1OC 40859903 GZWOTWBZSYRLOY-IRXDYDNUSA-N 316.445 2.929 30 1 DFEF C/N=C(/Nc1cccc([C@H]2CN3CCSC3=N2)c1)SC 299841799 NTHWWYFAYLNOQK-GFCCVEGCSA-N 306.460 2.907 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc2ncnc(O)c2c1 587909822 ADVNKBLWSKKOBX-UHFFFAOYSA-N 311.728 2.792 30 1 DFEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cc(C)on1)[C@@H](C2)C3=O 587436156 MQFITSIVNFKUOR-YVEFUNNKSA-N 310.309 2.548 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ncc(C(=O)O)cc1OC 587913580 XOMFRAOGIILJMF-UHFFFAOYSA-N 317.728 2.850 30 1 DFEF N#Cc1ccc(CSc2ccc(S(N)(=O)=O)s2)cc1 1772582767 BJXYINRIDWQJFC-UHFFFAOYSA-N 310.425 2.559 30 1 DFEF C[C@H](/N=C1/C=C(O)c2cccnc2C1=O)[C@@H](O)c1ccccc1 169341882 LIMIJZWHZNGVBU-QSSADYLRSA-N 308.337 2.740 30 1 DFEF C[S@@+](CCCCc1c[nH]c2ccccc12)CC[C@H](N)C(=O)O 29231299 FINIORMXQFKLHA-OYHNWAKOSA-O 321.466 2.541 30 1 DFEF N#Cc1ccc2c(c1)C(n1ccccc1=O)=CC(CF)(CF)O2 26726966 NEEBQGRNQRGJNG-UHFFFAOYSA-N 314.291 2.679 30 1 DFEF N#Cc1cc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2cc1C#N 587244947 SMCXGTMUMWDGNE-SREVYHEPSA-N 313.320 2.958 30 1 DFEF CC(C)C[C@H](S)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 13861164 YBIZKEFULFLDEE-CFVMTHIKSA-N 323.458 2.779 30 1 DFEF C=CC[C@@]12OC[C@@H]3C[C@H](C[C@@H]4C(=O)c5ccccc5O[C@@]341)C2=O 101152136 ZZDPKFBTCCLAGH-VNJUDGOKSA-N 310.349 2.571 30 1 DFEF C=C1C(=O)[C@@]23CC[C@@H]4[C@H](C(=O)O)CCC[C@]4(C)[C@H]2[C@H](O)C[C@H]1C3 2356683217 MCLDMHGESBLWKR-MRCMABGASA-N 318.413 2.800 30 1 DFEF C[C@@H](NC(=O)Nc1ncc2c(C#N)n[nH]c2c1F)c1ccccc1 219770359 CKCHBROGTQTNRE-SECBINFHSA-N 324.319 2.851 30 1 DFEF COc1cccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1O 587785487 BCQDEABFYYUXCJ-UHFFFAOYSA-N 300.705 2.864 30 1 DFEF N#Cc1ccc(Oc2ccnc3sc(C(N)=O)c(N)c23)cc1 1857601964 ZIWXUJYZARUSEL-UHFFFAOYSA-N 310.338 2.641 30 1 DFEF C/C(=N/NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccccn1 35599423 MXWJIUNQTNDDFG-YVLHZVERSA-N 315.358 2.700 30 1 DFEF CCCCCCC#C[C@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1 169299144 NIKAMBWYHURJTP-RCCFBDPRSA-N 322.401 2.779 30 1 DFEF C=CCn1ncc2ccc(N/C(C)=C3\C(=O)C=C(C)OC3=O)cc21 1857559346 IBKNGNKCRCPYOV-SFQUDFHCSA-N 323.352 2.938 30 1 DFEF C=C1NNC(=O)C(c2nc(-c3ccc(C#N)cc3)cs2)=C1C 587921600 JWEUEYOMBLFFFZ-UHFFFAOYSA-N 308.366 2.603 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(NN)c(C(=O)O)c1 587902384 SXGIYAVROYDKLB-UHFFFAOYSA-N 316.744 2.732 30 1 DFEF N#Cc1ccc2[nH]c(-c3cccnc3SCC(=O)O)nc2c1 586968491 OZYTUFQLLJLBJR-UHFFFAOYSA-N 310.338 2.673 30 1 DFEF O=C(/C=C/c1ccc2c(c1)NCN2CCC1=CCCC=N1)NO 169684629 JMGRBQMKMYLKAV-FNORWQNLSA-N 312.373 2.533 30 1 DFEF C#Cc1c(C)c(O)cc2c1CC[C@@H]1C(C)(C)[C@H](O)[C@H](O)C[C@@]21C 205848885 WRVSHERAFXPQGB-MLYOOKFZSA-N 314.425 2.654 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=CC(=O)CC2)[C@]1(C)O 5057 LUUDLWCEDURTDB-AEFFLSMTSA-N 313.353 2.785 30 1 DFEF Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2c(Cl)cccc2C1=O 28958374 IWXKAORCJXCPJY-UITAMQMPSA-N 305.677 2.598 30 1 DFEF N#Cc1ccccc1-c1cnc(N)c(C(=O)Nc2ccccc2)n1 71316931 YFHBYQHMVTVHDA-UHFFFAOYSA-N 315.336 2.850 30 1 DFEF COc1cc(C#Cc2cc(Cl)ccc2OC)cc(C(N)=O)c1 587904413 LEYXHXJEZIXWRT-UHFFFAOYSA-N 315.756 2.856 30 1 DFEF COC1=C(OC)[C@@H](O)C(CC(C)=CCCc2ccoc2)=CC1=O 2356435675 KMCMZKISKQGVJW-INIZCTEOSA-N 318.369 2.923 30 1 DFEF C=C[C@H](O)C#CC#C[C@H](OC(C)=O)[C@H]1O[C@H]1CCCCCCC 100778826 GWHBQXMCXHWXBO-CADBVGFASA-N 318.413 2.600 30 1 DFEF endogenous,in-man C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@]12O 2356311371 JPSFSZXAYMJGAK-PTIUUAQKSA-N 300.398 2.978 30 1 DFEF O=C(C=C[C@@H](O)Cc1ccc(O)cc1)CCc1ccc(O)cc1 2356578319 MTQJJHUHPBYQBX-LJQANCHMSA-N 312.365 2.759 30 1 DFEF COc1cc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c(OC)c1 2356699925 OLHMLJHXCUWPOE-UHFFFAOYSA-N 316.309 2.717 30 1 DFEF CC[C@@]12CCC3=Nc4ccccc4[C@]3(O)CCN(C[C@@H]3O[C@@H]31)C2 14883653 ZTCJOOIYHFZAQO-DSLXNQLJSA-N 312.413 2.624 30 1 DFEF biogenic C=C1[C@H]2C[C@@H]3[C@H]4N=C[C@]5(C)CCC[C@@]46[C@H]5CC[C@]3([C@@H]1O)[C@@]6(O)C2 95918875 YYGZDEFJEWISCO-QIWSTVMISA-N 313.441 2.714 30 1 DFEF biogenic,in-vitro CNC(=O)c1cccc(N)c1C#Cc1cc(Cl)ccc1OC 587901533 HPBSACWWLPTKAF-UHFFFAOYSA-N 314.772 2.690 30 1 DFEF COC1=CC=C/C(=C\NNc2c(Cl)cncc2Cl)C1=O 12475247 FCCVQNVGIHAMGY-VMPITWQZSA-N 312.156 2.858 30 3 DFEF C[C@]12CN(NC(=O)c3ccccc3F)[C@@]3(C#N)C[C@@H]1CC[C@@]23C 169299231 GGQVTTAQLILKDI-GYIHYUDTSA-N 313.376 2.875 30 1 DFEF N=C(N)N/N=C/c1cc(F)ccc1OCc1ccc(Cl)cc1 28888709 WGXFVCQKPVRXKR-DNTJNYDQSA-N 320.755 2.875 30 1 DFEF CCc1ccc(Oc2ncccc2/C(=N/O)NCCOC)cc1 72183411 OAKXZIIZNWFZJZ-UHFFFAOYSA-N 315.373 2.808 30 1 DFEF N#C[C@]1(c2ccccc2Cl)NCCc2c(C(=O)O)cccc21 963128939 BURPWIPYVVGSGC-KRWDZBQOSA-N 312.756 2.951 30 1 DFEF CCCCCCCCCCCCO[C@H]1CNC[C@@H](O)[C@@H]1O 1772639415 COMCBKHMRMINND-IKGGRYGDSA-N 301.471 2.618 30 1 DFEF N#Cc1c(-c2ccc3ccn(Cc4ccccn4)c3c2)[nH][nH]c1=N 1857554732 OGAVRMBWGWENPE-UHFFFAOYSA-N 314.352 2.759 30 1 DFEF Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3cccc(C#N)c3)C1=N2 1857630429 RDKSOVVGAAHUHD-LJQANCHMSA-N 317.348 2.734 30 1 DFEF CO[C@@H]1C=C(CN2CCCCC2)C(=O)[C@H](c2ccccc2)O1 103191326 JPBRCOLXWZJYFP-WMZOPIPTSA-N 301.386 2.712 30 1 DFEF CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@@H]2CO1 2356507533 CDNUINONZTWWCE-GJGHSUIPSA-N 318.413 2.686 30 1 DFEF COc1cc2c3c(c1)O[C@](CC#N)(c1cccnc1)[C@@H](C2)C3=O 587436977 VFZGFJOJICTDEW-KBXCAEBGSA-N 306.321 2.647 30 1 DFEF COc1ccc2c(c1)[C@@]1(C(=O)C=CN(C)[C@H]1C)N(C(C)C)CC2 962091603 OOHLZMVAWQZEFC-LIRRHRJNSA-N 314.429 2.574 30 1 DFEF CC1=C2[C@H](O)[C@H]([C@@H](C)C(=O)NCC(C)C)CC[C@@]2(C)C=CC1=O 17189355 LSLXPIOSZILQSX-DLHOMVGQSA-N 319.445 2.627 30 1 DFEF O=C1C=C(c2ccc(O)cc2)C(=O)C(O)=C1c1ccc(O)cc1 1857647569 ORTPWODGUGVLNE-UHFFFAOYSA-N 308.289 2.602 30 1 DFEF CSc1c(C#N)c(O)nc(N)c1C(=O)Nc1ccc(C)cc1 1858373 VCAJIHXGWLCMKQ-UHFFFAOYSA-N 314.370 2.524 30 1 DFEF CC1=C(CCCC(=O)NCCC#N)C(=O)c2ccccc2C1=O 28461509 ATLLVBQTNLDUFC-UHFFFAOYSA-N 310.353 2.582 30 1 DFEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCC1CCCCC1 2356322363 VNTSFGFOBBPENU-IKGGRYGDSA-N 321.534 2.927 30 1 DFEF C=C1CC[C@@H](C(=C)C(=O)O)CC=C(C)[C@@H](OC(C)=O)CC1=O 2356527976 MVYLZGKQJCLZFA-ZBFHGGJFSA-N 306.358 2.821 30 1 DFEF C[C@]12[C@H](F)[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O 2356744792 JKRMUSMTFMBPFM-IQPTWIOHSA-N 322.420 2.798 30 1 DFEF N#Cc1ccc2c(c1)c(O)nn2C(=O)c1cc2ccccc2[nH]1 40849175 NARCYCCTHVWMCE-UHFFFAOYSA-N 302.293 2.783 30 1 DFEF C=CCN1[C@@H](CC(C)C)COc2cc(F)ccc2S1(=O)=O 96020540 CUJXCBAWYIABPW-ZDUSSCGKSA-N 313.394 2.810 30 3 DFEF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(/C(O)=N/[N+](C)(C)C)O2 6686 NKFAOOUVGYKXJH-QGZVFWFLSA-O 307.414 2.979 30 1 DFEF C=C1C[C@@]23CC[C@@H]4[C@](O)(CO)C[C@@H](O)C[C@]4(C)[C@H]2CC[C@H]1C3 103188017 LKOWFJUNMDOBFF-RRGAYKJSSA-N 306.446 2.643 30 1 DFEF O=C(/C=C/C[C@H]1CC=CC(=O)O1)CCc1ccc2c(c1)OCO2 103254874 VCCQIWRMMKWHTF-KZTTYJGESA-N 314.337 2.735 30 1 DFEF C(#Cc1ncnc2c1ncn2C1CCOCC1)c1ccccc1 27988935 FIVQBWNSSIQYLM-UHFFFAOYSA-N 304.353 2.578 30 1 DFEF C=C(C)C[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1O 71411251 YVWYQSWHQOIBTK-BHYGNILZSA-N 317.429 2.950 30 1 DFEF N#Cc1cc([N+](=O)[O-])cnc1SC(=S)N1CCCCC1 1911571391 MWLXAZBPVATWGK-UHFFFAOYSA-N 308.388 2.724 30 1 DFEF COc1ccc(CC/N=C/C2=C(O)CCCC2=O)cc1OC 96268960 QBQPQUBCYQZNOF-WOJGMQOQSA-N 303.358 2.882 30 1 DFEF C#C[C@]1(O)C[C@@H]2CC[C@@H]3[C@@H](CC[C@@]4(C)[C@@H]3CC[C@@]4(O)C#C)[C@H]2C1 253632608 BSPAFVDFUSGBNP-TWHJCCPZSA-N 312.453 2.978 30 1 DFEF CCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)nc1 587913020 FKCPXEMVDVHRHL-UHFFFAOYSA-N 314.772 2.893 30 1 DFEF Cc1ccc(C(=O)/C=C\c2nc3cccc(C(N)=O)c3[nH]2)cc1 587965880 PYRJDPOZVWBIQF-KTKRTIGZSA-N 305.337 2.866 30 1 DFEF Cc1cc2c(cc1F)[C@@]1(C=CC(C(C)C)=CC(=O)[C@@H]1O)NCC2 962093669 PNIWYDGUOLUJTK-RBUKOAKNSA-N 315.388 2.557 30 1 DFEF COc1ccc(C(=O)/N=C2\N[C@]3(CCCCO3)CCS2)cc1 169316200 VITJFOYLOHJZIF-INIZCTEOSA-N 320.414 2.815 30 1 DFEF N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)N1CCCCC1 200823029 IDALOUUWJYDJCB-UHFFFAOYSA-N 323.352 2.673 30 1 DFEF O=C1CS/C(=N/N=C\c2ccccc2)N1C(=O)c1ccccc1 1857753975 COYPADJRNSIESG-WXVVLOHXSA-N 323.377 2.792 30 1 DFEF C=C(C)[C@H]1Cc2c(cc3[nH]c4c(O)cccc4c(=O)c3c2O)O1 14618471 STZIQRFMHAEWKN-CYBMUJFWSA-N 309.321 2.972 30 1 DFEF biogenic N#Cc1ccc(OCc2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1 587190476 LBNGXEVMLHYRSP-MRXNPFEDSA-N 307.313 2.737 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn(C(C)(C)C(=O)O)c1 587908961 GHFWSEGZAKBUKB-UHFFFAOYSA-N 318.760 2.765 30 1 DFEF CCOc1ccc(C(=O)C2=C(O)N(C(C)C)CCC2=O)cc1 35048875 RQHRKDBBOZGERL-UHFFFAOYSA-N 303.358 2.721 30 1 DFEF COC(=O)c1c(C)nc(OC)c(C#N)c1-c1ccc(F)cc1 73222764 RABAOMVVZATWMI-UHFFFAOYSA-N 300.289 2.863 30 1 DFEF COC1=CC(=O)c2ccccc2[C@@]12NCCc1ccc(O)cc12 963339715 AYJKLVDYCIKGGO-IBGZPJMESA-N 307.349 2.508 30 1 DFEF COC(=O)c1ccc(Cl)cc1Nc1snc(O)c1C#N 28707483 JWVHZABUTFEPJU-UHFFFAOYSA-N 309.734 2.904 30 1 DFEF CC(=O)OC1=C2C[C@@H](O)C(=O)C(CC=C(C)C)=C2OC(C)(C)C1 2356536698 QOWLJPDMUSNARC-CQSZACIVSA-N 320.385 2.947 30 1 DFEF CCC[C@H](C)C1(CC)C(=O)NC(=Nc2ccccc2)NC1=O 234371 YDPSLGQFNVUJOV-LBPRGKRZSA-N 301.390 2.753 30 3 DFEF biogenic CN(O)C(=O)CC[C@@H](c1cccc2ccccc12)P(=O)(O)O 72118576 GVYNITXGUQLLHI-AWEZNQCLSA-N 323.285 2.686 30 1 DFEF CCCCNCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O 1911579576 PTALNTOMYQXLAG-UHFFFAOYSA-N 323.396 2.805 30 1 DFEF C/C(=N\NC(N)=S)c1ccc2[nH]c(-c3ccccc3)nc2c1 84710343 RJQZIIIURCGKSY-KEBDBYFISA-N 309.398 2.787 30 1 DFEF C=CCNCc1cccc(OC[C@@H](O)CN2CCCCCC2)c1 11770341 AXMXOVGDWUNJJD-SFHVURJKSA-N 318.461 2.578 30 1 DFEF CC[C@@]12C[C@@H](O)c3[nH]c4ccccc4c3CCN(C[C@H]3O[C@H]31)C2 36470323 WGCPUCHCVZSNEQ-RWQQGDIJSA-N 312.413 2.627 30 1 DFEF CNCc1n[nH]c2cccc(Oc3cc(C#N)cc(C#N)c3)c12 40914788 GRLLIRKDPSDACJ-UHFFFAOYSA-N 303.325 2.818 30 1 DFEF O=C1Nc2cc([N+](=O)[O-])ccc2/C1=C1/Nc2ccccc2/C1=N\O 42182375 YQMRPYHUZUQSNB-BGBJRWHRSA-N 322.280 2.562 30 1 DFEF CCOC(=O)/C(CCCC(=O)O)=N\Nc1cccc(Cl)c1 82153115 YKJZJCLDDBLBFS-ATVHPVEESA-N 312.753 2.926 30 1 DFEF CCC/N=C(\O)c1csc([C@H](O)c2ccccc2OC)n1 82079036 GHXNENHXJMKIBJ-CYBMUJFWSA-N 306.387 2.948 30 1 DFEF O=C(NO)[C@H](c1ccc(-c2cnccn2)cc1)c1ccccc1F 1857598081 XNKNHMFYODNSOB-QGZVFWFLSA-N 323.327 2.920 30 1 DFEF COCC/N=C(S)\N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12 102555305 ILRFGNRVUNNMTF-NXVVXOECSA-N 323.334 2.798 30 1 DFEF CC(NC(=O)c1c(C)cc(=O)oc1C)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356667434 MDGQZQOQALZQLQ-ZBEGNZNMSA-N 315.369 2.505 30 1 DFEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CSC(=N)N)[C@@H]3C[C@@H]12 2356863555 VGWPEUWRADEUDJ-CGOYYEKTSA-N 308.447 2.927 30 1 DFEF N#Cc1c(N)nc2c(c1[C@H]1CCOC1)CCc1cc(O)ccc1-2 71759396 LMLAUBBESCIVAD-NSHDSACASA-N 307.353 2.511 30 1 DFEF Cc1cc(O)c2c(c1)C(N)=C1C(=O)c3c(O)cccc3C(O)=C12 14714995 DEEIVBZXTPAXOC-UHFFFAOYSA-N 307.305 2.712 30 1 DFEF biogenic CC1(C)C(=O)O[C@H](O)[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@H]13 257452934 JEZFFKVMFCDTRK-WNWXANJXSA-N 320.429 2.878 30 1 DFEF endogenous,in-man CSc1ccc(/C(C)=N/OC[C@@H](O)CNC(C)(C)C)cc1 169329124 JNCYNXGPGNNJPS-QCUKBLKESA-N 310.463 2.898 30 1 DFEF O=C(NO)c1cnc(NCc2ccccc2-c2ccccc2)nc1 166616583 FDAHNKZUSZJURJ-UHFFFAOYSA-N 320.352 2.875 30 1 DFEF Cc1nc2c([nH]1)C(=O)C(Nc1cc(F)cc(F)c1)=C(Cl)C2=O 1857653537 ONCRMOXJCSLZOT-UHFFFAOYSA-N 323.686 2.938 30 1 DFEF O=C(NO)c1cccc2c1CN(c1ccc3ccccc3n1)C2 1857751712 GGTNHIBLTPBVML-UHFFFAOYSA-N 305.337 2.874 30 1 DFEF O=C(/C=C/c1cccc(O)c1)c1cc(O)c(O)c([N+](=O)[O-])c1 1911573325 PYLYETDVBLWOOL-SNAWJCMRSA-N 301.254 2.608 30 1 DFEF CC/C=C\C[C@@H]1C(=O)C(Br)=C[C@@H]1CC(=O)OC 40835775 AVQMWEPSSQERIV-OOMSKYPHSA-N 301.180 3.000 30 1 DFEF C(=NOCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCCO3 587190758 QKYWWCWAKYSPKF-UHFFFAOYSA-N 309.325 2.885 30 1 DFEF C=CCOC(=O)[C@H](CCCN)NCc1ccc2ccccc2c1 13440197 IGIWRFMBBLZMTL-SFHVURJKSA-N 312.413 2.766 30 1 DFEF CCN(CC)CCS[C@@H](N=O)C(=O)c1ccc(C#N)cc1 169713418 GFCAGMRSRCKUPC-OAHLLOKOSA-N 305.403 2.908 30 1 DFEF O=C(/C=C/c1ccc(CCc2nc3ccccc3[nH]2)cc1)NO 3818673 DCAUPPKKNBUTSW-ZRDIBKRKSA-N 307.353 2.867 30 1 DFEF C=CCN1CCc2cc(O)c(O)cc2[C@H](c2ccc(O)cc2)C1 27322994 CLBZXLQZQXTQMX-KRWDZBQOSA-N 311.381 2.979 30 1 DFEF N#Cc1ccc2c(C(=O)Cn3nnc4ccccc43)coc2c1 587279520 XKAVVTWTTILQOU-UHFFFAOYSA-N 302.293 2.932 30 1 DFEF C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@H](OC(=O)CC)C[C@@H]12 2356448569 HRLHYCQMVYHSLB-KCTHJMFYSA-N 320.385 2.694 30 1 DFEF C#C[C@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1ccc(F)cc1F 2356820555 FMJCWTMXZWLIEP-OBJOEFQTSA-N 320.339 2.857 30 1 DFEF C=CCNc1ccccc1S(=O)(=O)NCc1ccccc1 61944858 RHPSTMOSZRLREO-UHFFFAOYSA-N 302.399 2.763 30 3 DFEF CCOC(=O)c1nn(C(=O)c2ccc(C#N)cc2)c2ccccc12 72176502 ZAOXIPNKFOQWFZ-UHFFFAOYSA-N 319.320 2.773 30 1 DFEF CCOC(=O)c1sc(N/N=C(\C)c2ccncc2)nc1C 96937534 REWRLGKLBXIIHM-RQZCQDPDSA-N 304.375 2.859 30 1 DFEF COc1cccc2c3c(cnc12)CCN[C@@]31CCCC[C@@H]1C=O 963067830 OWRMFWDXOKZYBD-AUUYWEPGSA-N 310.397 2.974 30 1 DFEF C=C(CN1C(=O)O[C@H]2CC[C@H](C(C)(C)C)C[C@@H]21)S(C)(=O)=O 169306178 KIBUSLBKVADCAE-AVGNSLFASA-N 315.435 2.580 30 1 DFEF C#CC=CCCCCCCCC=C(C(=O)OC)[C@@H](O)[C@@H](C)O 2356398268 XGTQIFIOKWONJJ-WBVHZDCISA-N 308.418 2.748 30 1 DFEF Cc1c[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1ccccc1)C3=CC2=O 6069550 BXJADPXXGBUTFR-ORAYPTAESA-N 304.349 2.817 30 1 DFEF C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OCC(C)C)CC(=C)[C@@H]1C[C@@H](O)C(=C)[C@H]12 2356738643 XFXXIJNBGUYOSB-OXODIDRGSA-N 318.413 2.639 30 1 DFEF O=C1c2ccccc2N[C@H](c2ccc(Br)o2)N1O 36380261 PXKYEOHBDUQDBF-NSHDSACASA-N 309.119 2.998 30 3 DFEF CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2ccc(C#N)cc2[nH]1 587268207 OOMNFFJRGITIBC-UHFFFAOYSA-N 310.317 2.711 30 1 DFEF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\C#Cc1ccsc1 169350904 YYARMPHGHWVBMX-RCUYOZJOSA-N 313.422 2.682 30 1 DFEF C=CC(C)(C)c1[nH]c2ccccc2c1C=C1[C@H](O)NC(=C)[C@H]1O 2356338440 XLBAKYACNPGCSW-AEFFLSMTSA-N 310.397 2.811 30 1 DFEF N#CCNC(=O)[C@H](CC1CCCCC1)C(=O)NC1CCCCC1 34052784 NATUWXBMYLZRFL-INIZCTEOSA-N 319.449 2.662 30 1 DFEF CCCCCCCCC#Cc1cccc([C@@H](O)[C@@H](N)CO)n1 43278900 DITGDUIXBJWUQK-WMZOPIPTSA-N 304.434 2.537 30 1 DFEF C=C1[C@H]2C[C@H](O)[C@H]3[C@](CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]43C)(C2)[C@@H]1O 2356604982 MQWPDQKLLPDSQK-JUGAXBBNSA-N 320.473 2.888 30 1 DFEF COCCN/C(=N\O)c1ccnc(Oc2ccc(Cl)cc2)c1 72183366 ACMHLLSPPGCGLT-UHFFFAOYSA-N 321.764 2.899 30 1 DFEF CC1(C)CN(CCC#N)C(=O)[C@@H]1Oc1ccc(C#N)c(Cl)c1 82153381 QSWCJYNBPJKERW-AWEZNQCLSA-N 317.776 2.741 30 1 DFEF C[C@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@@]43CO)[C@H]1CC[C@H]2O 261177023 VCNZMBLUQMGTAY-WGWJWQQSSA-N 304.430 2.852 30 1 DFEF COc1ccc(S(=O)(=O)Nc2c(C)cc(C#N)cc2C)cc1 299839185 QQYODCOLVLKDDQ-UHFFFAOYSA-N 316.382 2.985 30 1 DFEF CCCCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1 299870859 WYNMCKOINODWLN-WOJGMQOQSA-N 306.435 2.763 30 1 DFEF CCCCCCCC(=O)NCCCc1nc2cc(N)ncc2[nH]1 587227848 ALKQTTCERDUNHR-UHFFFAOYSA-N 317.437 2.949 30 1 DFEF N#Cc1cc(Br)c2[nH]c([C@H]3CC[C@@H](N)C3)nc2c1 587247051 SZIHPMLLVXQALF-DTWKUNHWSA-N 305.179 2.792 30 1 DFEF CC(C)c1c(-c2cnn(C3CCC3)c2)[nH]c2c(C#N)cnn2c1=O 1857593836 YPKVULZIHAFEPI-UHFFFAOYSA-N 322.372 2.606 30 1 DFEF Nc1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1 1857651330 FBAAMPLUKRPHHC-JXMROGBWSA-N 307.305 2.977 30 1 DFEF O=C1c2ccc(C#Cc3cccnc3)nc2CCN1C1CCCC1 71341437 WQROOHPBJORXDQ-UHFFFAOYSA-N 317.392 2.817 30 1 DFEF CC(=O)C(=Cc1ccc(OCC(=O)O)c2ccccc12)C(C)=O 169340596 ZGVJIXSAOMCSEJ-UHFFFAOYSA-N 312.321 2.865 30 1 DFEF COC(=O)N1C[C@H]2CC[C@@](O)(C#Cc3cccc(C)c3)C[C@@H]2C1 169314738 KSUZOHBQEQTOLO-LMMKCTJWSA-N 313.397 2.576 30 1 DFEF CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC 53683038 JCEXPOMAGTUEEX-AWEZNQCLSA-N 302.411 2.984 30 1 DFEF in-vivo C#C[C@]1(O)CO[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]21C 26992295 JXSFWBDECFNFEC-OBKDMQGPSA-N 312.409 2.904 30 1 DFEF N[C@@H](CS)CNc1cccc(Oc2cccc(C(=O)O)c2)c1 28765877 PTYARAMVADWAJN-GFCCVEGCSA-N 318.398 2.846 30 1 DFEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc[nH]2)ccc1O 34639953 NHGHIKKGJLAFMF-IJYBVRAASA-N 311.337 2.984 30 1 DFEF N#Cc1cc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2cc1C#N 586901991 JVAPPYMGLOWBLI-YOEHRIQHSA-N 300.321 2.875 30 1 DFEF Cn1cc(-c2ncc(-c3nc4cccc(C#N)c4[nH]3)s2)cn1 587022307 XSYBXWBYUJESQM-UHFFFAOYSA-N 306.354 2.959 30 1 DFEF O=C1/C(=C/N2CCN(c3ccccc3)CC2)Oc2ccccc21 102182132 BDNQUEUSFHSBBE-JXAWBTAJSA-N 306.365 2.925 30 1 DFEF CC1=CC[C@@H]2[C@H](C=CC(=O)[C@@H]3C[C@H](C)[C@H](O)[C@@H]3C1=O)C2(C)C 2356699622 CJHPLMWJAULSPW-VXTOBMIRSA-N 302.414 2.936 30 1 DFEF CSc1ccc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)cc1 195523878 FUQWYRGAINTMKL-YCRREMRBSA-N 310.183 2.522 30 1 DFEF COc1c(O)cc2c3c1[C@]1(C=CC(=O)CC1)CC[C@@H]3N(C)CC2 238752509 SJZNASFTMNIRIR-LIRRHRJNSA-N 313.397 2.881 30 1 DFEF N#Cc1cc(-c2nc3cc4c(cc3[nH]2)OCCCO4)ccc1O 587187657 IPEAERVUKVXOPB-UHFFFAOYSA-N 307.309 2.968 30 1 DFEF CCC#C[C@@]1(C2CC2)NS(=O)(=O)Nc2ccc(Cl)cc21 5964737 XTBSYXPVDQUHLQ-AWEZNQCLSA-N 310.806 2.619 30 1 DFEF CC#C[C@@](O)(C(=O)O[C@@H]1C[C@@H](C)N(C)C(C)(C)C1)C1CCCC1 17250368 BQMGCDFTZFMGQF-OGWOLHLISA-N 321.461 2.736 30 1 DFEF O=C(C=Cc1ccccc1)C[C@H](O)CC=C[C@@H]1CC=CC(=O)O1 2356436935 AIRSYDSTHSYQSN-SJLPKXTDSA-N 312.365 2.838 30 1 DFEF COc1cc(O)c2c(c1)O[C@H](c1ccccc1)[C@H](OC)/C2=N\O 49111691 KAGNPYDCYPNGBU-NVGJUGPYSA-N 315.325 2.728 30 1 DFEF C#Cc1cccc2c1CCN1C(=O)CN=C(c3cccs3)C=C21 149147309 JAIOFGJWUSFJQH-UHFFFAOYSA-N 318.401 2.958 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ncc(F)cc1C(=O)O 587917497 KVRNHLLVQGUFIG-UHFFFAOYSA-N 305.692 2.981 30 1 DFEF CCCCCCCCC/C=C/CCC[C@H](O)[C@@H](O)[C@H](N)CO 85895235 CQKNELOTFUSOTP-NVLYBVSNSA-N 315.498 2.895 30 1 DFEF endogenous,in-man COCOc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1O 82156387 BASVKIUIZBYGSE-XVNBXDOJSA-N 316.309 2.682 30 1 DFEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2O)c(OC)c1 299864353 MGAMNVYDDRRLAR-GQCTYLIASA-N 316.309 2.717 30 1 DFEF COC(=O)c1ccncc1C#Cc1cc(Cl)ccc1OC 587909966 FMLHOJNWJPTLTR-UHFFFAOYSA-N 301.729 2.930 30 1 DFEF CC(C)(CO)[C@@H](O)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586900572 GWTSTELUQBMXRY-NSHDSACASA-N 313.279 2.505 30 1 DFEF CC[C@H](C(=O)O)n1cc(C#Cc2cc(Cl)ccc2OC)cn1 587908917 FDMJSAACYNROSS-CQSZACIVSA-N 318.760 2.981 30 1 DFEF CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCC#N)C1 1772632559 NZAWVJDDBLNIQI-UHFFFAOYSA-N 323.400 2.753 30 1 DFEF COC1=C/C(=C/NNc2ccc(C(F)(F)F)cn2)C=CC1=O 13119204 HWWIORAQBPLCAT-VQHVLOKHSA-N 311.263 2.570 30 3 DFEF COC(=O)N1CC[C@](O)(C#Cc2cccc(C)c2)[C@@H]2CCC[C@@H]21 103273422 CZYSQPHLQGQERK-ZIFCJYIRSA-N 313.397 2.718 30 1 DFEF C[C@]12C=CC(=O)C=C1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 140977121 UFJSAIWDELKQEO-TYHLISGHSA-N 300.398 2.834 30 1 DFEF C=C1CC[C@@H]2O[C@]2(CO)C[C@H]2O[C@@]23[C@H](CC1)CC[C@H]3C(C)(C)O 238742317 DNOGTRGEAOSCKT-ROSLGNJOSA-N 322.445 2.571 30 1 DFEF N#Cc1cc(-c2nc3ccnc(Br)c3[nH]2)ccc1O 587188031 MXGHHLDPJJGEFU-UHFFFAOYSA-N 315.130 2.965 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C#CCO)cs1)O2 587410881 RDGOREPSWMGUTB-HNNXBMFYSA-N 313.378 2.689 30 1 DFEF COc1cc2ncnc(N3CCC(CC#N)CC3)c2cc1OC 1857645416 JOQWZPFCSGJHJN-UHFFFAOYSA-N 312.373 2.777 30 1 DFEF C#C/C=C\CCCCCCC/C=C(\C(=O)OC)[C@@H](O)[C@@H](C)O 238754636 XGTQIFIOKWONJJ-ZZJFDRKYSA-N 308.418 2.748 30 1 DFEF C=C1[C@@H]2CC[C@@H]3[C@](CC[C@H]4C(C)(C)C[C@@H](O)C[C@]43C)([C@H]1O)[C@@H]2O 238757360 ZAKITPKIZFTDJV-OVBDAQPSSA-N 320.473 2.888 30 1 DFEF CCCCCC(=O)Nc1cccc(/C(C)=N/NC(N)=S)c1 299860814 HEULPDGILNUBST-WOJGMQOQSA-N 306.435 2.763 30 1 DFEF COC(=O)Cc1cccc(C#Cc2cc(Cl)ccc2OC)n1 587910753 QUIGYEXMLHDXIM-UHFFFAOYSA-N 315.756 2.859 30 1 DFEF C/C(=C\c1cc(C(=O)/C=C/c2ccccc2)cn1C)C(=O)NO 13559552 FFVLTQKPCUJNHQ-PEGOPYGQSA-N 310.353 2.830 30 1 DFEF COc1ccc2c(c1)C(=O)[C@]1(O)C=C3CCC(C)=C3C=C1C2=O 14715632 ABWVGVWOQKYPTM-IBGZPJMESA-N 308.333 2.782 30 1 DFEF biogenic,in-vitro C=C(C)Cn1c(COc2ccccc2)nnc1SCC(=O)O 4851422 NZVQSEPRNJZLRT-UHFFFAOYSA-N 319.386 2.610 30 3 DFEF C=CCc1c(O)c2cccnc2n(-c2ccc(OC)cc2)c1=O 100816945 DVXONPMOOSBGCD-UHFFFAOYSA-N 308.337 2.828 30 1 DFEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2O 28569825 IRNLFVXNWANNEL-ACJJDMNUSA-N 304.430 2.850 30 1 DFEF COc1cc(C=CC(=O)c2ccc(O)c(OC)c2O)ccc1O 2356674011 ZAVWFOFRECTXEE-UHFFFAOYSA-N 316.309 2.717 30 1 DFEF O=C(CCCCCCc1nc(-c2ccc(F)cc2)no1)NO 141950748 FVTJGZIAOISPKL-UHFFFAOYSA-N 307.325 2.874 30 1 DFEF N#Cc1cc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)ccc1O 587188618 RIEWOTRWJZUNFF-UHFFFAOYSA-N 305.219 2.568 30 1 DFEF C=CCCO[C@H]1CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587445233 ZXENCEMKHUWLFO-QIIPPGSGSA-N 300.354 2.937 30 1 DFEF CCCCCCCCNC(=O)n1cc(Cl)c(O)nc1=O 1857541820 LCMVBBVKTKVAKQ-UHFFFAOYSA-N 301.774 2.521 30 1 DFEF O=C(NO)c1ccc2c(c1)C[C@@H](Nc1ccc(F)cc1)CC2 113847809 ZDMFHFPYBPYLCX-INIZCTEOSA-N 300.333 2.914 30 1 DFEF Nc1cccc(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)c1 137663649 XSMVGHURQADZBV-UJFHVZQGSA-N 310.353 2.643 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccnc1)([C@@H](C)C#N)O2 587396081 WRMFRJGOLDGZJG-KPZWWZAWSA-N 307.353 2.993 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccnc1)([C@@H](C)C#N)O2 587396083 WRMFRJGOLDGZJG-SGTLLEGYSA-N 307.353 2.993 30 1 DFEF Cc1ccc(C[C@H](C(=O)Nc2ccc(F)cc2)/C(N)=N/O)cc1 4169774 UAXQKPDVMDGWGR-HNNXBMFYSA-N 315.348 2.678 30 3 DFEF COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2 72118639 MZKFILOLSANFFN-NVVUQHMZSA-N 307.309 2.662 30 1 DFEF O=C(O)[C@@H](O)CCCCCCC#C/C=C\C#Cc1ccco1 43207328 OOLNKRZDBHYTLE-WVRJYTFGSA-N 300.354 2.977 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(OC)c(C=O)c1 587908727 ANNMOFHXFKWLCX-UHFFFAOYSA-N 301.729 2.965 30 1 DFEF CCCCCC[C@@H]1CN(O)[C@@H]2C=CC(=CC=CC(=O)O)[C@]23O[C@@H]13 2356324036 HEOCGAUXAHXHLX-WCZJQEMASA-N 319.401 2.921 30 1 DFEF CC[C@@H]1CN2CCc3cc(OC)c(O)cc3[C@H]2C[C@@H]1CC=O 2356396042 ZMIUDPUOTLDSHP-DVOMOZLQSA-N 303.402 2.935 30 1 DFEF C=C(C)[C@@H](Cc1c(OC)ccc2ccc(=O)oc12)OC(C)=O 238762847 UZNCIJYMKXICFF-OAHLLOKOSA-N 302.326 2.852 30 1 DFEF CC(C)[C@@H]1C(=O)O[C@H]2[C@@H](c3cc(C#N)ccc3OC2(C)C)N1C 96941760 SOADWEVCMFSXPV-OAGGEKHMSA-N 314.385 2.652 30 1 DFEF Cc1ccc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1C#N 587187108 AVRUAHHESNAHHG-UHFFFAOYSA-N 311.366 2.814 30 1 DFEF C#CCC1(c2nc3ccc(-n4cnnn4)cc3[nH]2)CCCCC1 586879469 RQNMYYCLQJEIDH-UHFFFAOYSA-N 306.373 2.764 30 1 DFEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]([C@@H](C=O)c2ccncn2)N1 962960272 WNARGOYFNIIXKP-XFHNUULXSA-N 320.396 2.906 30 1 DFEF C=C(C)CO[C@@H](CCCCC(=O)NO)C(=O)Nc1ccccc1 28956955 PGQFWCNXLYHBGS-HNNXBMFYSA-N 320.389 2.652 30 1 DFEF CCCCCCC[C@H](C)C(O)=C1C(=O)N(C)[C@](O)(CC)C1=O 2356582921 CHJNCFCQZIWLTK-SJCJKPOMSA-N 311.422 2.935 30 1 DFEF N#Cc1c(-c2ccc(F)cc2)[n+](=O)c2ccc(F)cc2n1O 139362425 LDBAZQVRBCJRRI-UHFFFAOYSA-N 300.244 2.610 30 1 DFEF C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)c1ccccc1 3823958 IQZAVINXCHHEGZ-ZDKQPNFRSA-N 317.348 2.739 30 1 DFEF C[C@@H](NC(=O)c1ccc(C#Cc2ccccn2)cn1)C(C)(C)F 96933572 UMFPXAYQOVZPMM-CYBMUJFWSA-N 311.360 2.743 30 1 DFEF CC[C@@H](C#CC#C/C=C/C=C/CCCOC(C)=O)OC(C)=O 238762517 ASMIGZJIULEHMR-BINCXPPGSA-N 302.370 2.791 30 1 DFEF C=CCN1C(=O)S[C@H](Cc2nc3cc(C)cc(F)c3[nH]2)C1=O 587039884 WTAOGTBDHJHJBG-LLVKDONJSA-N 319.361 2.803 30 1 DFEF O=C1C=CC(O)(c2cc(=O)c3c(ccc4ccccc43)o2)C=C1 28710343 OSUPFMQZDNVBAH-UHFFFAOYSA-N 304.301 2.829 30 1 DFEF C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CCC4=C3C=C[C@@]21CC 2356835321 KQUWZIRAKHNAAC-JFHUYLGKSA-N 324.420 2.694 30 1 DFEF CC1CCN(/C(=N\O)c2cccnc2OCC(F)(F)F)CC1 72185613 KUQDPEAKBZONAF-UNOMPAQXSA-N 317.311 2.890 30 1 DFEF N/C(Cc1nc(-c2ccc(Br)cc2)cs1)=N\O 5601176 HEBUVFZPGQHQHV-UHFFFAOYSA-N 312.192 2.862 30 3 DFEF C=CCCCC=C[C@@H](C#CC#C[C@H](C=C)OC(C)=O)OC(C)=O 2356607152 BUMLZGQMIFTHPN-OALUTQOASA-N 314.381 2.955 30 1 DFEF C#CCN(CC#C)CCN=c1c2c([nH]c3ccccc13)CCCC2 1911586124 UNBIBGYWDSLDCL-UHFFFAOYSA-N 317.436 2.516 30 1 DFEF N/C(=N\c1ccc2c(c1)CCN2[C@H]1CCNC1)c1cccs1 140644178 BRSFLOUTQGEAHB-AWEZNQCLSA-N 312.442 2.510 30 1 DFEF CCc1nc(C#Cc2cc(Cl)ccc2OC)c([N+](=O)[O-])[nH]1 587910747 QOALODHYFYOQHJ-UHFFFAOYSA-N 305.721 2.942 30 1 DFEF CCCCNc1nc(O)c(C#N)c(-c2ccc(N(C)C)cc2)n1 3649582 FSGVIZVVVGZTRG-UHFFFAOYSA-N 311.389 2.999 30 1 DFEF C=CCN(CC=C)C(=S)N/N=C(/C)c1ccc([N+](=O)[O-])cc1 103204333 QHNKSMHDDHOADK-VBKFSLOCSA-N 318.402 2.867 30 1 DFEF ON=C(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 66076621 OUAATFLZURKNCO-UHFFFAOYSA-N 313.309 2.759 30 1 DFEF C=C(C)[C@H](Cc1c(OC)c2cccc(OC)c2n(C)c1=O)OC 33832549 UQPGYZLENAHHQZ-HNNXBMFYSA-N 317.385 2.689 30 1 DFEF biogenic,in-vitro C=CCNC(=S)N1C[C@@H](C)C(=O)Nc2cc(Cl)ccc21 5733640 QBFISCXHYGJJAE-SECBINFHSA-N 309.822 2.795 30 1 DFEF C=C(C(=O)O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)CCC[C@]3(C)O[C@@]32C1 34127062 MZQAQDFAVDYWKZ-PEHHYFEISA-N 308.374 2.687 30 1 DFEF CC(C)C1=Cc2c(cc3c(cc2=O)C(C)(C)[C@H](O)C=C3)C(=O)C1=O 14455560 KFQHZZINOYUPEI-QGZVFWFLSA-N 324.376 2.517 30 1 DFEF biogenic COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc(O)n1 587910734 QBBCLLLTWSDXHB-UHFFFAOYSA-N 303.701 2.547 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c[nH]c(C(=O)NC2CC2)c1 587909853 ATHYFCSTKOAYIX-UHFFFAOYSA-N 314.772 2.969 30 1 DFEF C=C1CCN([C@@H](CC(C)C)C(=O)O)S(=O)(=O)c2ccccc21 12478860 AAYIYYBVFYVOHM-AWEZNQCLSA-N 323.414 2.594 30 3 DFEF O=C(NO)[C@H](c1ccc(-c2ccnnc2)cc1)c1ccccc1F 1857540735 BIXITDNUBODVDA-QGZVFWFLSA-N 323.327 2.920 30 1 DFEF CN1C(=O)CN(/N=C/c2ccc(-c3cccc(Cl)c3)o2)C1=O 95576143 OREMJTNGQJCIMS-CAOOACKPSA-N 317.732 2.828 30 1 DFEF C=C[C@H](O)C#CC#C[C@H](OC(C)=O)[C@H]1O[C@@H]1CCCCCCC 100778827 GWHBQXMCXHWXBO-INDMIFKZSA-N 318.413 2.600 30 1 DFEF endogenous,in-man O=C1C=C(Nc2ccc(O)cc2)C(=O)C=C1Nc1ccc(O)cc1 114284333 ONYMBUNPCINXAG-UHFFFAOYSA-N 322.320 2.541 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(CO)c(CCO)c1 587903777 PMWIYQPNJSQBQJ-UHFFFAOYSA-N 316.784 2.776 30 1 DFEF C/C(=C\C(=O)c1cc(O)c(O)cc1O)CC/C=C(\C)C(=O)O 38603653 RTSRTVWJAJLQRY-TXFIJWAUSA-N 306.314 2.744 30 1 DFEF CCCCCCCCCCC=C[C@H](O)CC[C@@H](O)[C@H](N)CO 2356345435 QSBHSPFCUOHNKQ-RCCFBDPRSA-N 315.498 2.895 30 1 DFEF COc1ccc(NC(=O)[C@@]23C[C@H]2/C(=N\O)c2ccccc2O3)cc1 101382096 VRGVOWFKLSZRDR-YYXUXFIQSA-N 324.336 2.663 30 1 DFEF in-vitro CCCCCN1C(=O)[C@H](CC(=O)NO)Sc2ccccc21 29247162 KAIDYYICWYKFTM-ZDUSSCGKSA-N 308.403 2.580 30 1 DFEF N#Cc1cc(O)cc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 587189914 GLJCAUQZFNWRFT-UHFFFAOYSA-N 305.219 2.568 30 1 DFEF Nc1ncnc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc12 586902052 UHAYPJMMHPOXLR-UHFFFAOYSA-N 301.309 2.595 30 1 DFEF C=CCO/N=C(\CCC)C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O 12655985 PNCNFDRSHBFIDM-XWAFYUISSA-N 323.389 2.945 30 1 DFEF O=C(O)CCCCCO/N=C(/c1ccccc1)c1cccnn1 13759472 WSHFHADWHQFDRV-JZJYNLBNSA-N 313.357 2.891 30 1 DFEF O=C(/C=C/c1ccc(CNCc2cc3ccccc3[nH]2)cc1)NO 13528175 SSTBBHZVXHZXTP-MDZDMXLPSA-N 321.380 2.976 30 1 DFEF CCC[C@H](/C=C/c1ccccc1)n1cc(/C=C/C(=O)NO)nn1 72177415 DCUZGNHQKDZHTL-ZFTUXJPWSA-N 312.373 2.851 30 1 DFEF CCC(=O)N1[C@H](CO)[C@@H](c2ccccc2-c2ccccc2)[C@@H]1C#N 95866897 IZRSZGBEBOEEGB-NSHGMRRFSA-N 320.392 2.942 30 1 DFEF O=C1C=C(/N=C\c2ccccc2[N+](=O)[O-])c2ccccc2C1=O 103181027 LNUURTYYRPBCAY-ZDLGFXPLSA-N 306.277 2.820 30 1 DFEF C[C@H]1CC(=O)C2=C(C1)OC(=N)[C@@H](C#N)[C@@H]2c1ccc2c(c1)OCO2 169721872 BEANIVBWTYSHIT-QEKSWQHZSA-N 324.336 2.899 30 1 DFEF C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(C#N)cc2[n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c1ccc(Cl)cc1C#Cc1cccc(Cc2nn[nH]n2)c1 587904325 IQHAPDBLUPWRHH-UHFFFAOYSA-N 324.771 2.852 30 1 DFEF N#Cc1nc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2nc1C#N 587160514 CWNYZIVZNIONOU-MNOVXSKESA-N 304.288 2.506 30 1 DFEF C[C@H](CCC(=O)O)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@H]3O 2356802747 WJQWOEGUVPIDSQ-NQQLIQJQSA-N 320.385 2.591 30 1 DFEF O=C(O)[C@H](O)CCCCCCC#C/C=C\C#Cc1ccco1 43207329 OOLNKRZDBHYTLE-XTKXOIQPSA-N 300.354 2.977 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccnc([N+](=O)[O-])c1N 587899459 DEFBUDXJVOOYAC-UHFFFAOYSA-N 303.705 2.634 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C#CCO)s1)O2 587410405 MICZSTNPVRAHDL-OAHLLOKOSA-N 313.378 2.689 30 1 DFEF C=CCNC(=O)[C@H]1C=C(OC)C(=O)C[C@H](c2ccccc2)[C@@H]1C 66114367 JVYDUAQSRZLVCG-BPUTZDHNSA-N 313.397 2.828 30 1 DFEF CN1CCC(O)=N/C1=N\C(=O)Nc1cccc(C(F)(F)F)c1 84616083 LMNBLDLDGTYNGM-UHFFFAOYSA-N 314.267 2.885 30 1 DFEF C=C(C)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)CC(C)(C)O 238777252 IUNFURJUEQTGOL-SJORKVTESA-N 318.369 2.972 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)nc1OC 587903544 TYWYZPKFZWPBPD-UHFFFAOYSA-N 317.728 2.850 30 1 DFEF C[C@H]1C=C[C@H](CO)c2c(O)c3c(c(O)c21)C(C)(C)C=CC3=O 28874233 JWOBFTBMBKGBKH-VHSXEESVSA-N 300.354 2.877 30 1 DFEF O=C(CCCCC1CCN(C(=O)c2ccccc2)CC1)NO 71315879 XWWMRNHYOMHMJF-UHFFFAOYSA-N 304.390 2.605 30 1 DFEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCS)[C@H]3C[C@H]12 82051927 YWDSNJWQRPFWFQ-JRBZFYFNSA-N 309.475 2.820 30 1 DFEF C=CCc1ccc(O)c(-c2cc([C@@H](O)[C@H](C)O)ccc2O)c1 144314212 PCEGAFMZBXEUGY-VOJFVSQTSA-N 300.354 2.908 30 1 DFEF COC(=O)c1ccnc2[nH]c(/C=C/C(=O)c3ccc(C)cc3)nc12 587965085 GTMGLQMONLLVAH-BQYQJAHWSA-N 321.336 2.949 30 1 DFEF CC(C)Oc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1C#N 1857634397 XIOVSVUPYZILGM-UHFFFAOYSA-N 315.354 2.789 30 1 DFEF O=S(=O)([C@H]1O[C@@H]1c1ccc(Cl)c(Cl)c1)N1CCCC1 26291448 YLUHXBSEKLIFNG-VXGBXAGGSA-N 322.213 2.816 30 1 DFEF O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc([N+](=O)[O-])o1 98084961 IWRXKCFUSSGWTD-ALCCZGGFSA-N 322.327 2.536 30 1 DFEF C=C1Nc2c(-c3ccccc3)c(C)nn2C(=O)[C@H]1CCC(=O)O 958004562 XRRMFBCYNNEKTN-ZDUSSCGKSA-N 311.341 2.919 30 1 DFEF C[C@]12C=CC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O 17324559 OBKBVYFGWVTJCL-CJLCPGKISA-N 304.430 2.706 30 1 DFEF N#Cc1ccc(C(=O)Nc2cc(N3CCCCC3)ncn2)cc1 169340949 LIJSBGIKXVYITQ-UHFFFAOYSA-N 307.357 2.591 30 1 DFEF CCCCCCC#C[C@@H]1C=C[C@@H](OC(C)=O)[C@H](COC(C)=O)O1 8019964 NIKAMBWYHURJTP-KURKYZTESA-N 322.401 2.779 30 1 DFEF N#Cc1ccc(NC2=C(Cl)C(=O)c3cccnc3C2=O)cc1 26018283 RQWRDNCYTHCNRM-UHFFFAOYSA-N 309.712 2.895 30 1 DFEF CC1=C(OCCCCCCN2CCOCC2)[C@@H](C)SC1=O 28333731 STGMCVYLXKLSKF-CQSZACIVSA-N 313.463 2.832 30 1 DFEF C#CCOC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587804420 ZKZBLXNFHCYBHF-BXKDBHETSA-N 312.182 2.813 30 1 DFEF Cc1ccc(CN2C(=O)[C@H]([C@H](C#N)C(=O)O)c3ccccc32)cc1 100947906 CBKGKRSEMOYUPU-RDJZCZTQSA-N 320.348 2.850 30 1 DFEF COc1cc(CC/N=C2/C=C(O)c3ncccc3C2=O)ccc1O 102890849 NHYSEWDAGLVKQO-UYRXBGFRSA-N 324.336 2.575 30 1 DFEF O=C(/C=C/c1ccncc1)c1ccc(CN2CCOCC2)c(O)c1 40918136 QSZSVXDKFLXNRB-DAFODLJHSA-N 324.380 2.516 30 1 DFEF CC(=O)Nc1ccc(OC2=CC(=O)c3c(O)cccc3C2=O)cc1 473110515 WMHVQSZYBKEOSW-UHFFFAOYSA-N 323.304 2.693 30 1 DFEF CCOC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1 13780514 ZYJUTIWIZNCFCW-UHFFFAOYSA-N 321.354 2.970 30 1 DFEF N#C[C@@H](C(=O)O)[C@H]1C(=O)N(Cc2ccccc2)c2ccc(F)cc21 100947806 IYBAAOLGIVUSAR-ZBFHGGJFSA-N 324.311 2.680 30 1 DFEF CN(Cc1ccc(Cl)nc1)/C(=N/C#N)NCc1ccccc1 103183951 NEJKAYJRIOVDDW-UHFFFAOYSA-N 313.792 2.794 30 1 DFEF O=C(CCCC1CCN(C(=O)Nc2ccccc2)CC1)NO 71330728 HUMIXIBITBNDHE-UHFFFAOYSA-N 305.378 2.606 30 1 DFEF C=CCN1C[C@H]2[C@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1 40392919 OVOUDWSXPLANNM-NZSAHSFTSA-N 316.445 2.545 30 1 DFEF COc1ccc(Cl)cc1C#Cc1c[nH]c2nc(=N)sc-2n1 587921375 XDUKCMINBHQWRP-UHFFFAOYSA-N 316.773 2.512 30 1 DFEF Cn1cc(C(=O)/C=C/c2ccccc2)cc1/C=C/C=C/C(=O)NO 13559554 HSZPSZCNKYSQOY-PWYHJGTOSA-N 322.364 2.996 30 1 DFEF C/C(=N\OC[C@H](O)CNC(C)(C)C)c1ccc(OC(C)C)cc1 169327246 FUULNXGNBLIEMQ-ZGPWBKFBSA-N 322.449 2.963 30 1 DFEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1C[C@@H](COC(C)=O)C(=C)[C@@H]12 2356509262 JQYRRZSCINAXBJ-BQJWPVKWSA-N 302.370 2.806 30 1 DFEF COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C=C3Cl)cc1 72176323 MMYSJQIRNWEJRM-UHFFFAOYSA-N 316.696 2.864 30 1 DFEF CC(C)COc1cc(-c2nc(-c3ccnc(C#N)c3)n[nH]2)ccn1 49000058 YTLNTVGYUXEPLX-UHFFFAOYSA-N 320.356 2.835 30 1 DFEF C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@](C)(CO)[C@H]4C[C@H](O)[C@]3(C2)[C@@H]1O 238735779 SMJRKTGCQAVGTN-MVPCEKCOSA-N 320.473 2.889 30 1 DFEF C=C1CC[C@H]2[C@@H](c3c(C)c(O)c4c(c31)C(=O)C(O)(O)C4)C2(C)C 238786711 PZUUDAZXGITTCS-NHYWBVRUSA-N 314.381 2.667 30 1 DFEF N#Cc1cc2nc(CC(=O)OCc3ccccc3)[nH]c2cc1C#N 587781365 IQWFBPQZBNQYLV-UHFFFAOYSA-N 316.320 2.592 30 1 DFEF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1ccc(C#N)cc1O 963613813 WADPCCVTJMOEQR-WLRWDXFRSA-N 324.380 2.905 30 1 DFEF COc1cccc(C#C/C(C)=C\CO/N=C2/CN3CC[C@@H]2C3)c1 27719965 RQLWUVFUIBMGAI-ZIHOGXNOSA-N 310.397 2.701 30 1 DFEF N#Cc1c(O)c2c(-c3ccc4c(c3)OCO4)csc2[nH]c1=O 28819347 UZZOHCJXPOFQHK-UHFFFAOYSA-N 312.306 2.563 30 1 DFEF O=c1ccc2cc(OC/C(=N\O)c3ccc(F)cc3)ccc2[nH]1 28867504 IJMYQBJRVFWGJB-CAPFRKAQSA-N 312.300 2.925 30 1 DFEF O=C1N[C@H]2CCCC[C@H]2N=C1/C=N/Nc1ccc(Cl)cc1 103274493 FLIDBFZLUKUMBZ-OHXOBVGHSA-N 304.781 2.620 30 1 DFEF C=C1[C@@H]2C[C@H]3C4=CCC[C@@](C)(C=O)[C@]45CC[C@]3([C@@H]1O)[C@@H](C2)C5=O 2356857975 SONOJNIOSBMGDY-KPYCWPQPSA-N 312.409 2.834 30 1 DFEF CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](F)[C@@H]12 146540048 JRDLIMNFZOAOLI-TUKIKUTGSA-N 307.756 2.665 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(OC)c(CO)c1 587909445 RXDVQDTXXGRQHX-UHFFFAOYSA-N 303.745 2.644 30 1 DFEF COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\C#Cc1cccs1 101038397 BQXUWFSQKDGWLS-JDFDHYEFSA-N 313.422 2.682 30 1 DFEF C[C@]12C=CC(=O)C=C1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2356491919 UFJSAIWDELKQEO-VALITTRRSA-N 300.398 2.834 30 1 DFEF Cc1cc(Br)c(C)c2c1/C(=N/NC(N)=S)CC2 73195994 BILULBFPRNYCBQ-XNTDXEJSSA-N 312.236 2.549 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(C#N)c(O)nc1C)O2 587394146 QXLBWAVUXZIELR-GOSISDBHSA-N 323.352 2.739 30 1 DFEF Cc1cnc(Cl)nc1C#Cc1ccc(CCC(=O)O)cc1 72116785 WUGTZEYJRXUQPX-UHFFFAOYSA-N 300.745 2.855 30 1 DFEF C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1[C@H](O)CCC2(C)C 15165365 GEWNOYPIMWDSBC-JOYOIKCWSA-N 312.365 2.934 30 1 DFEF biogenic O=C1C=CC2(C=C1)OC[C@@H](c1ccc(Br)cc1)O2 96916763 BBDUPFHRBAYGBY-ZDUSSCGKSA-N 307.143 2.928 30 1 DFEF COc1cc2c3c(c1)O[C@@](c1cccnc1)([C@H](C)C#N)[C@@H](C2)C3=O 587435081 BJRUJAXZUGCZQC-VZMUKZCBSA-N 320.348 2.893 30 1 DFEF CNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cn1 587908376 RTMWNVGTBNAUDE-UHFFFAOYSA-N 300.745 2.503 30 1 DFEF O=C(NO)c1cnc(NCc2ccc(-c3ccccc3)cc2)nc1 166684323 QXCVRGPGGNCEIU-UHFFFAOYSA-N 320.352 2.875 30 1 DFEF O=C(NO)[C@H](c1ccc(-c2ccncn2)cc1)c1ccccc1F 1857557236 ADGLKPIWGPUPAW-QGZVFWFLSA-N 323.327 2.920 30 1 DFEF COc1cc2c(cc1OC)/C(=C1/Nc3ccccc3C1=O)C(=O)N2 17419286 OLJOJDGPXOZZQL-NXVVXOECSA-N 322.320 2.675 30 1 DFEF CC=C(C)C(=O)O[C@@H]1C(=O)C(C)=C[C@H](OC(C)=O)[C@@H]1C(C)C 2356396785 WDXIVYKAXYKHCJ-DZKIICNBSA-N 308.374 2.597 30 1 DFEF CC(C)C[C@H](NC(=O)OCCC1CCCCC1)C(=O)NCC#N 82065221 MIZQVGJCPRURRP-HNNXBMFYSA-N 323.437 2.737 30 1 DFEF C=CCOc1cccc([C@]2(O)c3ccccc3C3=NCCCN32)c1 5852739 CAXMHLXZDZZJTG-FQEVSTJZSA-N 320.392 2.911 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccccn2)[C@]1(C)O 13825237 CMAHGGUCLITKBY-AEFFLSMTSA-N 310.353 2.995 30 1 DFEF O=C1/C(=C2/C=C(C(F)(F)F)NCCN2)C=Cc2ccccc21 100483233 GCTZJMFCEBOJMZ-SEYXRHQNSA-N 306.287 2.789 30 3 DFEF CC(C)Oc1c(/C(O)=N/c2nn[nH]n2)sc2ccccc12 28091250 JSXWOPOHONUOAK-UHFFFAOYSA-N 303.347 2.838 30 1 DFEF CCN(CC)CCS/C(=N\O)C(=O)c1ccc(C#N)cc1 40801443 DBKQZBZRYGTQLE-ICFOKQHNSA-N 305.403 2.604 30 1 DFEF CSc1ccc([C@@]2(CC#N)c3nn(C)cc3CCN2C)cc1 963954401 JICZHIBMBIIXGQ-KRWDZBQOSA-N 312.442 2.787 30 1 DFEF NCc1cc(=O)c2ccc(OCC#Cc3ccccc3)cc2o1 1857550661 LBMWBOQDPYOTSM-UHFFFAOYSA-N 305.333 2.682 30 1 DFEF N=C(CCCCCCCCOc1ccc(C(N)=NO)cc1)NO 1857563818 ZFLSOEJQXGBLEX-UHFFFAOYSA-N 322.409 2.847 30 1 DFEF C=C1C(=O)O[C@@H]2C[C@H](C)C(C(O)=C[C@@H](C)OC(C)=O)=CC[C@H]12 2356594927 MJFUAIDWAAKJCE-KBNRHUEMSA-N 306.358 2.834 30 1 DFEF CC(=Nc1cccc(N)c1)c1c(O)n(C)c2ccccc2c1=O 2356829630 JAOYRTIEUGJFMY-UHFFFAOYSA-N 307.353 2.967 30 1 DFEF N#Cc1cccc(Oc2nn([C@H]3C[C@H](F)C3)c3ncnc(N)c23)c1 1911573777 AMQUDLHJPHMSSN-XYPYZODXSA-N 324.319 2.745 30 1 DFEF Cc1ccc2cc(C#N)c(NCCNC(=O)c3ccco3)nc2c1 40011665 LONUXPXENUZBMM-UHFFFAOYSA-N 320.352 2.850 30 1 DFEF COc1ccc(C#CCn2c(=O)c(C=O)cc3ccccc32)cc1 73162105 YFNIOBXCCHBCBP-UHFFFAOYSA-N 317.344 2.874 30 1 DFEF C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O 40584887 YRHWUYVCCPXYMB-GAMLINIXSA-N 320.429 2.592 30 1 DFEF COC(=O)N1[C@H]2CCC[C@@H]1C[C@](O)(C#Cc1cccc(C)c1)C2 299820315 KLJKGKMNKZTMMQ-IZZQQSIFSA-N 313.397 2.861 30 1 DFEF N#Cc1ccnc(N=c2cc([C@H]3CCOC3)n(C3CCCC3)[nH]2)c1 473160675 ZBHXJFIKXIBKBY-AWEZNQCLSA-N 323.400 2.934 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn(CCN(C)C)c1 587909510 TWJUYVKLMWLESK-UHFFFAOYSA-N 303.793 2.507 30 1 DFEF N#Cc1ncc(-c2nc3cc(Br)ncc3[nH]2)s1 587022235 WHOMJVUUNUSMGJ-UHFFFAOYSA-N 306.148 2.716 30 1 DFEF CC(C)(C)[C@@H]1CC(=O)N(CCOc2ccc(F)c(C#N)c2)C1 584905480 ZXBQUZQFTWNQON-CYBMUJFWSA-N 304.365 2.971 30 1 DFEF in-vitro C=C1[C@H](O)[C@]23CC[C@@H]4C(C)(C)[C@@H](O)[C@@H](O)C[C@@]4(C)[C@H]2CC[C@@H]1C3 104376099 RSUQJXHMFVYBBS-OBIWCKNHSA-N 320.473 2.888 30 1 DFEF in-man CC(=O)OC[C@H](CCCC1=CC(=O)OC1)CC(=O)C=C(C)C 2356826875 HLBAOWQFVZMNJK-CQSZACIVSA-N 308.374 2.745 30 1 DFEF COc1cccc(/C=N/NC2=NCCc3ccccc32)c1OC 39212514 QWJBWQCDFIKMTJ-UDWIEESQSA-N 309.369 2.630 30 1 DFEF CC(C)[C@@H]1C(=O)O[C@@H]2[C@H](c3cc(C#N)ccc3OC2(C)C)N1C 96941761 SOADWEVCMFSXPV-OWCLPIDISA-N 314.385 2.652 30 1 DFEF C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)[C@H](O)[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 238748805 RSUQJXHMFVYBBS-MJWYYFFNSA-N 320.473 2.888 30 1 DFEF CNC(=O)c1cc(N)cc(C#Cc2cc(Cl)ccc2OC)c1 587904478 NAWVINWQYPNXLR-UHFFFAOYSA-N 314.772 2.690 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc2c1C(=O)NC2=O 587911498 UOLSWRWQGDGGOJ-UHFFFAOYSA-N 311.724 2.632 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccccc2)[C@H]1O 13742817 PVYVTVQCCNZQPD-DLBZAZTESA-N 322.364 2.561 30 1 DFEF N#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2c1CCCC2 73169107 MQKLCGOIUHJKLU-UHFFFAOYSA-N 322.393 2.684 30 1 DFEF CC1=C2CC[C@]34C[C@H](CC[C@@H]3[C@@]2(C)CCC1=O)[C@](O)(CO)C4 238741204 CBPWJAQCXCEEKA-ZNLIYNOOSA-N 304.430 2.996 30 1 DFEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(OCC)[C@@H]2C[C@H](O)C(C)=C[C@H]12 2356381433 MANZEPPAFJOHLB-QXUSFIETSA-N 308.418 2.864 30 1 DFEF O=C(CCCCC1CCN(C(=O)Nc2ccccc2)CC1)NO 71318599 VTYCMJULURMDTD-UHFFFAOYSA-N 319.405 2.996 30 1 DFEF N#Cc1ccc(-n2nc(Nc3ccccc3Cl)nc2N)nc1 72128685 QYZYODZZZGIMSS-UHFFFAOYSA-N 311.736 2.513 30 1 DFEF CCCCCCCCc1ccc(CNC(=O)[C@H](N)CO)cc1 49723246 NPMMZXKWHNBPTJ-QGZVFWFLSA-N 306.450 2.525 30 1 DFEF Cc1cccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)c1 96933588 XFRSIIBWDFFWIN-OAHLLOKOSA-N 322.408 2.679 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(C)oc(N)c1C#N)O2 587392057 WEUBJUDHPQUYFR-KRWDZBQOSA-N 311.341 2.813 30 1 DFEF C[C@H](CC(=O)/N=C(\N)NCCCc1ccccn1)c1ccccc1 169327605 MJOSRXMZZADWFY-OAHLLOKOSA-N 324.428 2.639 30 1 DFEF NC(=O)N(O)CC#Cc1ccc(Cc2ccc(F)cc2)s1 13744389 NITPXQZARBUPNY-UHFFFAOYSA-N 304.346 2.599 30 1 DFEF CC(C)=CC(=O)C=C(C)[C@H]1C[C@@]23CC(=O)O[C@H]2CC[C@@]1(O)C3 2356405776 DUORWLXYJWBWIM-MXSMSXNCSA-N 304.386 2.705 30 1 DFEF Cn1c(C#CCO)nc(-c2ccc(F)cc2)c1-c1ccncc1 103258466 MPAJVRCZCHKUNG-UHFFFAOYSA-N 307.328 2.632 30 1 DFEF C=C(C)CC[C@H](OC(C)=O)[C@@]1(C)C[C@@H]2OC(=O)C(=C)[C@@H]2CC1=O 473114400 NMUUOBFIFBBGOE-DNUAJFIVSA-N 320.385 2.741 30 1 DFEF O=CCC[C@]1(C(=O)O)c2ccsc2CCN1Cc1ccco1 962702617 FPHUBRLQGARNCW-MRXNPFEDSA-N 319.382 2.658 30 1 DFEF N#Cc1ccccc1S(=O)(=O)Nc1cccc2c(C#N)c[nH]c12 27211626 STQRYIZGSNHMEU-UHFFFAOYSA-N 322.349 2.712 30 1 DFEF COc1cc(C#N)c(OC)n1-c1ccnc(Br)c1 587940332 OFDITGZLNFOXSE-UHFFFAOYSA-N 308.135 2.524 30 1 DFEF N#Cc1nc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2nc1C#N 587160516 CWNYZIVZNIONOU-WDEREUQCSA-N 304.288 2.506 30 1 DFEF N#Cc1nc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2nc1C#N 587153058 VMHFCXNGXQZFKT-DTWKUNHWSA-N 322.278 2.646 30 1 DFEF CN(C)CC#C[C@@H](CO)[C@@](O)(c1ccccc1)C1CCCCC1 13825213 JYAAXKZKEVIAIV-VQTJNVASSA-N 315.457 2.628 30 1 DFEF COc1cc2c(cc1OC)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2 28951569 KIRCZKKYIGQKGG-UHFFFAOYSA-N 318.336 2.932 30 1 DFEF COc1cc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)ccn1 113411411 BNDLCFIUQHLXFT-AWEZNQCLSA-N 308.381 2.557 30 1 DFEF C[C@]12C=CC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 2356480579 JCJRNURQXRSFJI-IDKMYRNDSA-N 300.398 2.834 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2[C@@H](NCc2ccccc2)[C@@H]1O 96892939 SCWHDFQWIPKECK-MSOLQXFVSA-N 308.381 2.921 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc(N)c2nc(N)oc12 587911714 OCRPXRIBKDEKDG-UHFFFAOYSA-N 313.744 3.054 30 1 DFEF Cc1ccsc1/C=N\n1c(S)nnc1-c1ccncc1 1300569 PLGDSQNTFRUOQS-NVNXTCNLSA-N 301.400 2.881 30 1 DFEF NCCCCCCCCNC1=CC(=O)c2ccccc2C1=O 101612047 SUJONSBZWJMQAQ-UHFFFAOYSA-N 300.402 2.838 30 1 DFEF C=C1CC[C@H]2[C@H](c3c(C)c(O)c4c(c31)C(=O)C(O)(O)C4)C2(C)C 2356424493 PZUUDAZXGITTCS-XHDPSFHLSA-N 314.381 2.667 30 1 DFEF CC[C@@]12CCc3[nH]c4ccccc4c3CCN(C1)C(=O)[C@H]1O[C@H]12 2356474253 KCNMKDKKCHODFE-YQVWRLOYSA-N 310.397 2.663 30 1 DFEF COc1cccc(C(=O)OC2=C3CCC(=O)[C@@]3(C)CCC2=O)c1 45227080 USESYWSROKWTID-SFHVURJKSA-N 314.337 2.838 30 1 DFEF Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 95580107 MXPXAYWSPXSFCZ-UHFFFAOYSA-N 308.389 2.772 30 1 DFEF COc1cc(O)c2c(c1O)CC(C)=CCC[C@@]1(C)O[C@@H]1C2=O 1857742387 GZXQQAXUUCDUEA-IAGOWNOFSA-N 304.342 2.729 30 1 DFEF COc1ccc(/C=C/C(O)=C2/C(=O)C=C(C)OC2=O)c(OC)c1 198680362 HVTPLEUOPHMBKX-URRMXAJTSA-N 316.309 2.559 30 3 DFEF CN1CCc2cn(C)nc2[C@@]1(CC#N)c1cc2cccnc2s1 963953997 FPOVNWWMWIHRIN-QGZVFWFLSA-N 323.425 2.675 30 1 DFEF COc1cccc(NC(=S)N/N=C(\C)c2ccccn2)c1 6406717 HUJGMVNCDWLAJH-WOJGMQOQSA-N 300.387 2.801 30 1 DFEF Cc1ccc(N/C(=N/C#N)NCCCn2cncc2C)cc1C 43200972 IMSALATYMQPCJU-UHFFFAOYSA-N 310.405 2.737 30 1 DFEF N#Cc1cc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)ccc1O 587188175 OUBXYCUYHXASDR-UHFFFAOYSA-N 304.309 2.692 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)CN)cc1 587905731 GIUYAHTUYIAUDA-INIZCTEOSA-N 301.773 2.741 30 1 DFEF O=C1C=CC2(C=C1)OC[C@H](c1ccc(Br)cc1)O2 96916765 BBDUPFHRBAYGBY-CYBMUJFWSA-N 307.143 2.928 30 1 DFEF C/C(=N/N=C1/SCC(=O)N1Cc1ccccc1)c1ccccn1 299822261 PFWYBPAFBOKTBW-XCLUFWTJSA-N 324.409 2.937 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc(OCC(N)=O)c1 587905546 YYKONBUAUOTJGJ-UHFFFAOYSA-N 315.756 2.613 30 1 DFEF CN(C(=O)[C@@]12C[C@H]1/C(=N\O)c1ccccc1O2)c1ccccc1 100979463 OXCHNAWHIAXEFF-QSGYUHOPSA-N 308.337 2.679 30 1 DFEF CC/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1cccnn1 26268261 WXQHTHDLZYOVAA-XMHGGMMESA-N 317.462 2.999 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nc(N)n[nH]2)c1 587904935 DZOUJQYGOWVGDX-UHFFFAOYSA-N 324.771 3.116 30 1 DFEF N#Cc1nc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2nc1C#N 587160507 CWNYZIVZNIONOU-GHMZBOCLSA-N 304.288 2.506 30 1 DFEF C=CCN(CC=C)C(=O)c1c(-c2cccnc2)noc1[C@@H](C)O 2356693749 NZRQKAJONIJSLZ-GFCCVEGCSA-N 313.357 2.604 30 1 DFEF COc1cccc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)c1 1911574867 DHGXBHJKUXTFTF-AATRIKPKSA-N 315.281 2.911 30 1 DFEF O=c1c(/C=N/[C@@H](CO)Cc2ccccc2)coc2ccccc12 40943020 AIQCUYPZHIPBIH-MBTVCVBTSA-N 307.349 2.816 30 1 DFEF C=C(COC(=O)/C(C)=C\C)[C@@H]1Cc2cc(C(C)=O)c(O)cc2O1 238769418 DZHQVWBZRCOUHU-AVFOEOQDSA-N 316.353 2.964 30 1 DFEF CC(=O)C(=NNc1ccccc1)[C@]1(C)NCCc2c(C)ccnc21 963072475 SAUYGVRCQIWSOX-IBGZPJMESA-N 322.412 2.808 30 1 DFEF N#Cc1c(N)cccc1S(=O)(=O)C1=CC=C[C@@H]2C=CC=C[C@@H]12 14943499 IMLOSBHSKBZYSH-QWHCGFSZSA-N 310.378 2.726 30 1 DFEF CC#CC(=O)N1CCc2onc(-c3ccc(Cl)cc3)c2C1 14972493 KHCSFXUTQGEXLX-UHFFFAOYSA-N 300.745 2.903 30 1 DFEF O=C1C=C/C(=C2\NNC=C2c2nc3ccccc3s2)C(O)=C1 17968955 OLSWZYRKDJJTKJ-XNTDXEJSSA-N 309.350 2.580 30 3 DFEF COC(=O)N1C[C@H]2C[C@@](O)(C#Cc3cccc(C)c3)CC[C@H]2C1 169314740 KSUZOHBQEQTOLO-YQVWRLOYSA-N 313.397 2.576 30 1 DFEF Cc1cc2c(c(=O)n1C)[C@@H](Cc1ccccc1)[C@@H](C#N)C(=N)O2 169688110 KKFAPPYMNCKPCL-UONOGXRCSA-N 307.353 2.529 30 1 DFEF CC(=O)[C@H](Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1 40466571 GNOMIQUSXOTDFM-KRWDZBQOSA-N 318.394 2.901 30 1 DFEF C[C@@H](C#CC[N+](C)(C)C)N(C)C(=O)Nc1cccc(Cl)c1 13650852 DWMBFXNGMUEPRN-ZDUSSCGKSA-O 308.833 2.902 30 1 DFEF CCCCCCCCCC=CCCC[C@H](O)[C@@H](O)[C@H](N)CO 2356378926 CQKNELOTFUSOTP-SQNIBIBYSA-N 315.498 2.895 30 1 DFEF C=C1[C@@H]2N(C)c3ccccc3[C@]23CCN2C=C(C(C)=O)[C@@H]1C[C@@H]23 2356493411 RYXWWIVPQUVOHD-FCDRMGDPSA-N 306.409 2.880 30 1 DFEF C=C(C)C[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1O 195137909 YVWYQSWHQOIBTK-USXIJHARSA-N 317.429 2.950 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(C=O)c(OC)c1 587909398 QRPCWOHPKBQEJF-UHFFFAOYSA-N 301.729 2.965 30 1 DFEF CCc1nn(-c2cc(Cl)nc(-c3ccccc3)n2)c(N)c1C#N 384926 TWHQOTRJMASSKI-UHFFFAOYSA-N 324.775 2.999 30 1 DFEF C=CCOc1ccccc1NC(=O)NC1C[C@@H]2CC[C@H](C1)N2C 29564087 KHDUMHWDHHJONL-GOOCMWNKSA-N 315.417 2.998 30 1 DFEF CC(C)COCc1ccc([C@@]2(CO)CO2)c(OC(=O)C(C)C)c1 2356527377 FJXYDZIMINGLJK-GOSISDBHSA-N 322.401 2.638 30 1 DFEF COC(=O)C1=C[C@H](OC(C)=O)C(C)(C)C=CC(=O)C(C)=CCC1 2356618665 CLNDAYOHEVNSFF-INIZCTEOSA-N 320.385 2.909 30 1 DFEF CNc1nc(NC2CCCC2)nc(NC2(C#N)CCCCC2)n1 96924105 ONMLSSMIESOHFN-UHFFFAOYSA-N 315.425 2.906 30 1 DFEF CCCCCCCc1c(C#N)c(N)nc([S@](C)=O)c1C#N 621430361 QYHXFRPOVYLBKK-OAQYLSRUSA-N 304.419 2.657 30 1 DFEF N#Cc1cc2nc(CCC(=O)c3ccc(N)cc3)[nH]c2cc1C#N 587251626 KEJLAYTZGAITBQ-UHFFFAOYSA-N 315.336 2.704 30 1 DFEF CCCN(CCC)C(=O)/C=C/C(=O)c1cccc([N+](=O)[O-])c1 1857568909 GYSVAJSXSLYWDD-CMDGGOBGSA-N 304.346 2.982 30 1 DFEF CNC(=O)/C(=N/OC)c1ccccc1COc1ccccc1C 103177935 RACRYYYCDCAZAL-LVZFUZTISA-N 312.369 2.671 30 1 DFEF COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(C#N)cn3)c1C2 28954420 MOGIIZTTYMAPGD-UHFFFAOYSA-N 318.336 2.932 30 1 DFEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccco1)([C@@H](F)C#N)O2 587382300 LPEWTRSEOFRJHK-BBRMVZONSA-N 300.289 2.893 30 1 DFEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](/C=N/N(C)C)N1 587755472 OUKIQWSAQRBFCG-UNMOCEHJSA-N 314.202 2.711 30 1 DFEF COc1ccccc1/C=N/Nc1nc2ccccc2n2cnnc12 4952816 GYTINWBPPKZQOI-VCHYOVAHSA-N 318.340 2.732 30 1 DFEF CCCCCC[C@@H]1CN(O)[C@@H]2C=CC(=CC=CC(=O)O)[C@@]23O[C@@H]13 2356324029 HEOCGAUXAHXHLX-LFVTVUPYSA-N 319.401 2.921 30 1 DFEF N#Cc1nc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2nc1C#N 587153057 VMHFCXNGXQZFKT-BDAKNGLRSA-N 322.278 2.646 30 1 DFEF N#Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1 13582571 YRSCDRTXWYUNBB-UHFFFAOYSA-N 313.324 2.802 30 1 DFEF C=C1C(=O)OC[C@@H]1[C@@H](C=C(C)CC(=O)C=C(C)C)OC(C)=O 2356668421 PESOQZBIMLBDHX-JKSUJKDBSA-N 306.358 2.519 30 1 DFEF CC(C)c1ccc(NC(=O)NOCCCCCC(=O)NO)cc1 95594167 GEUNMTOGEPCPFY-UHFFFAOYSA-N 323.393 2.929 30 1 DFEF C/C(=N/NC(=S)N1CCc2ccccc2C1)c1ccccn1 169314815 OULGZJNCCOSBOI-UYRXBGFRSA-N 310.426 2.738 30 1 DFEF COC1=C(O)[C@H]2O[C@H]2C(CNC(=O)CCCCC=CC(C)C)=C1 2356331332 WMWLURSWELRQLQ-ZWKOTPCHSA-N 321.417 2.999 30 1 DFEF O=C1C2=C(NC(=S)N[C@@H]2c2cccc(O)c2)c2ccccc21 101466654 PUBSTYZERDDJIW-CQSZACIVSA-N 308.362 2.519 30 1 DFEF CC(C)C1=Cc2c(cc3c(cc2=O)C(C)(C)[C@@H](O)C=C3)C(=O)C1=O 14455561 KFQHZZINOYUPEI-KRWDZBQOSA-N 324.376 2.517 30 1 DFEF biogenic N#Cc1cccc2c1CCN1C(=O)CN=C(c3cccs3)C=C21 149109533 LUXPMPQGEXSHIM-UHFFFAOYSA-N 319.389 2.848 30 1 DFEF N#Cc1cc2nc(Cc3ccc(N)nc3)[nH]c2cc1C(F)(F)F 587253825 RDZJMKHCQLKDSN-UHFFFAOYSA-N 317.274 3.021 30 1 DFEF Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3[C@H]4CC[C@@H]3[C@@H]2C4)cc1 102918180 WOLMIBMBHRRSSH-OTHSCSRPSA-N 304.415 2.695 30 1 DFEF N#Cc1cccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1 28117345 OCUPMVYUACXLTD-UHFFFAOYSA-N 302.297 2.505 30 1 DFEF CC1=CC[C@@H]2[C@H](C=CC(=O)[C@@H]3C[C@H](C)[C@@H](O)[C@@H]3C1=O)C2(C)C 2356699617 CJHPLMWJAULSPW-CEQGAPJWSA-N 302.414 2.936 30 1 DFEF CNC1=CC(=O)c2cc(-c3cc4ccccc4[nH]3)ncc2C1=O 2356781447 INUGMHUMFRWBHM-UHFFFAOYSA-N 303.321 2.712 30 1 DFEF C[C@@H]1CC[C@@H](C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12 70463266 DPFSOTYRUFYURL-YRGRVCCFSA-N 311.389 2.682 30 1 DFEF CN[C@H](C)C#Cc1ccc2c(=O)c3c(OC)cccc3oc2c1 15933833 HCIKQUQYECOARC-GFCCVEGCSA-N 307.349 2.914 30 3 DFEF N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3c2CCN3)cn1 95884333 UETFOWMIAKXOBV-OAHLLOKOSA-N 308.389 2.953 30 1 DFEF CCCCCCCc1c(C#N)c(N)nc([S@@](C)=O)c1C#N 621430362 QYHXFRPOVYLBKK-NRFANRHFSA-N 304.419 2.657 30 1 DFEF O=C1CS/C(=N/N=C\c2ccncc2)N1Cc1ccccc1 299822047 NVKYEQHUSJLPSC-OVNKMMOWSA-N 310.382 2.547 30 1 DFEF CCCCC#C[C@H]1C=C[C@@H](Oc2ccc(OC)cc2)[C@@H](CO)O1 169295574 YAQZTGRPZRYSJL-QXAKKESOSA-N 316.397 2.952 30 1 DFEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356327579 DMOOBRRWJCJCQH-BZSNNMDCSA-N 317.477 2.919 30 1 DFEF C=CCc1c(O)c2cccnc2n(-c2cccc(OC)c2)c1=O 100817633 PATIVQSELJKBQD-UHFFFAOYSA-N 308.337 2.828 30 1 DFEF CC#CCOc1ccc(S(=O)(=O)[C@@H]2CC[C@H](S)C2)cc1 28979396 MGTOBLJTRIDRIH-DZGCQCFKSA-N 310.440 2.713 30 1 DFEF CCCCCCCCCCCCCS(=O)(=O)NCC(N)=O 73256657 HFEPOWGIAHOCPZ-UHFFFAOYSA-N 320.499 2.702 30 1 DFEF CCn1cc([C@@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)cn1 587389376 AIELABGAMQJQHG-QGZVFWFLSA-N 310.357 2.568 30 1 DFEF CCN(O)C(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2 13745504 UCRBYFAXJOOGOY-UHFFFAOYSA-N 311.337 2.590 30 1 DFEF CSC(=NC=Cc1ccc(OS(=O)(=O)O)cc1)SC 2356725866 MQNPVMCYNHGNSQ-UHFFFAOYSA-N 319.429 2.921 30 1 DFEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587191545 RDOVJXWHCNGFAL-VIFPVBQESA-N 309.285 2.878 30 1 DFEF CCOC(=O)C1=C(Nc2cnc3ccccc3c2)SCC1=O 101701189 PIVQARJCNNMLOZ-UHFFFAOYSA-N 314.366 2.737 30 1 DFEF CCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@@H]2OC(=O)[C@@H]1CCCN1 2356573381 LOOAMPJDSIVZQC-IEZWGBDMSA-N 315.413 2.852 30 1 DFEF CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(Cl)cc1 82152175 BEDHFABVWCBYFR-ATVHPVEESA-N 312.753 2.926 30 1 DFEF CC[C@H]1S/C(=N/N=C(\C)COc2ccccc2)N(C)C1=O 95579736 TXWKURAYBKFASG-WWSDNXQPSA-N 305.403 2.781 30 1 DFEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4C(C)(C)[C@@H](O)[C@@H](O)C[C@]43C)(C2)[C@@H]1O 257535314 RSUQJXHMFVYBBS-BOALDABMSA-N 320.473 2.888 30 1 DFEF endogenous,in-man COCC/N=C(S)\N=N\c1c(O)[nH]c2ccc([N+](=O)[O-])cc12 18202976 ILRFGNRVUNNMTF-FOCLMDBBSA-N 323.334 2.798 30 1 DFEF COc1ccc(/N=C\C=C\C(=C\COC(C)=O)OC(C)=O)cc1 1637756 SRZTZMXBRZXJTQ-NYJOXETPSA-N 317.341 2.964 30 1 DFEF COc1ccc(Cl)cc1C#Cc1ccc2ncn(C)c(=O)c2c1 587909128 QTRKGYNMQJZOCZ-UHFFFAOYSA-N 324.767 2.995 30 1 DFEF C=CCN1C(=O)S[C@H](Cc2nc3cc(C)cc(C)c3[nH]2)C1=O 587039351 RGKUURKMXMJFJZ-GFCCVEGCSA-N 315.398 2.972 30 1 DFEF O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2nccnc2c1 103251594 QLOPWQMEFQZFEZ-BRWVUGGUSA-N 305.337 2.632 30 1 DFEF N#Cc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1 26017225 VTEDUEGSIPEJJL-UHFFFAOYSA-N 309.712 2.895 30 1 DFEF CC1(C)Oc2ccc(C#N)cc2C(Oc2ccc(O)nn2)=C1O 26658799 XMRLHXPZLNCVPO-UHFFFAOYSA-N 311.297 2.530 30 1 DFEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O 13513549 XBDIPICFPCBNBB-SLMGBJJTSA-N 302.414 2.626 30 1 DFEF biogenic C=C(C)C[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1O 195137891 YVWYQSWHQOIBTK-DJIMGWMZSA-N 317.429 2.950 30 1 DFEF CCNCCCc1c(C)c(C#N)c2nc3ccccc3n2c1O 621431836 PZDOATFONMQWMU-UHFFFAOYSA-N 308.385 2.915 30 1 DFEF N#Cc1nc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2nc1C#N 587160515 CWNYZIVZNIONOU-QWRGUYRKSA-N 304.288 2.506 30 1 DFEF CCCCCCCCCCC[C@H](O)CC(=O)OC(CO)CO 2356387233 MKJUAHDMGUNTAI-HNNXBMFYSA-N 318.454 2.555 30 1 DFEF CNC(=O)/C(=N/OC)c1ccccc1COc1cccc(F)c1 103190780 USEKTBWQTJGPFK-CAPFRKAQSA-N 316.332 2.501 30 1 DFEF COC(=O)[C@]1(CC(C)C)C=C2C(=C(C(C)C)C(=O)[C@H]2C)CN1 33913679 KOTUBKRFOASNRC-SGTLLEGYSA-N 305.418 2.645 30 1 DFEF CN1C(=O)/C(=N\Nc2ccc(Cl)cc2)C(=O)c2ccccc21 96910618 PATWLAKDMRLOHL-RGEXLXHISA-N 313.744 2.967 30 1 DFEF O=C1Nc2ccccc2C1=N/N=C/c1coc2ccccc2c1=O 1857537551 GNUNPTSKRAUGDO-DJKKODMXSA-N 317.304 2.568 30 1 DFEF CC[C@H](C)/N=C(\O)C/N=C(\O)Cn1ccc2ccccc2c1=O 3896366 PIHXXHJDKDSEFT-LBPRGKRZSA-N 315.373 2.713 30 1 DFEF CC1(C)C(=O)O[C@@H](O)[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@@H]12)[C@H]1O[C@]41C 104373479 JEZFFKVMFCDTRK-AMIBWQSGSA-N 320.429 2.878 30 1 DFEF in-man COc1ccc(C#Cc2cc(OC)c(OC)c(OC)c2)cc1N 45300461 FHCWTISLZSFESG-UHFFFAOYSA-N 313.353 2.703 30 1 DFEF C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 261499353 YQDZGFAYWGWSJK-LOVVWNRFSA-N 304.430 2.850 30 1 DFEF endogenous,in-man N#CCCn1nc(Cc2cccc3ccccc23)c(C#N)c1N 12480535 GIJOLWKRVUVZJW-UHFFFAOYSA-N 301.353 2.995 30 3 DFEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@]1(C)[C@@H](O)C=CC(=C)[C@@H]21 2356376661 XSAKEXZLCIMBAO-CLCAGADWSA-N 318.413 2.639 30 1 DFEF CC(/C=C/C(=O)NO)=C\[C@]1(C)Cc2cc(N(C)C)ccc2C1=O 34947282 ABIZRSFQNTZCOP-BLDRSZCNSA-N 314.385 2.506 30 1 DFEF C/C(=C\C1=C(Br)C(=O)c2ccccc2C1=O)C(=O)O 45261800 LSCQPAIZASUDIA-VOTSOKGWSA-N 321.126 2.746 30 1 DFEF COC(=O)c1cccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)n1 587649033 ODIYDQFJCRBVIG-UHFFFAOYSA-N 322.280 2.796 30 1 DFEF N#Cc1ccc(OCc2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1 587189601 DMTYLXWVWLHYLW-UHFFFAOYSA-N 319.246 2.774 30 1 DFEF CC1(C)C=C(NC(=O)c2ccccn2)c2cc(C#N)ccc2C1=O 13832185 SGQKEJFBVGSZPE-UHFFFAOYSA-N 317.348 2.947 30 1 DFEF CCNc1nc2cc(Cl)c(C#CCCN)cc2nc1NCC 115765174 JRAUKDUVGBFWSK-UHFFFAOYSA-N 317.824 2.847 30 1 DFEF COc1ccc(-c2nn(CCC#N)cc2CN=O)cc1OC 169690714 DSALMRRYIYADJV-UHFFFAOYSA-N 300.318 2.747 30 1 DFEF COc1cc2c3c(c1)O[C@](C)(c1c(C)oc(N)c1C#N)[C@@H](C2)C3=O 587431798 GRPISELFCIXBEH-SGTLLEGYSA-N 324.336 2.713 30 1 DFEF COc1ccc([C@]2(C)NCCc3c(C)ccnc32)cc1CC#N 963073511 QMQNHIRZYSUNNU-IBGZPJMESA-N 307.397 2.874 30 1 DFEF C=CCn1ncc2cc(N/C(C)=C3\C(=O)C=C(C)OC3=O)ccc21 1857561447 HSACGIDCHDSFPI-SFQUDFHCSA-N 323.352 2.938 30 1 DFEF CCOC(=O)c1cn(C(=O)c2ccc(C#N)cc2)c2ncccc12 1857770830 UWAWXBWSNJFWPG-UHFFFAOYSA-N 319.320 2.773 30 1 DFEF COC(=O)c1ccc(N=CCC(=O)C2=C(O)CCCC2=O)cc1 2356836794 LDSGZNGBCDUUJW-UHFFFAOYSA-N 315.325 2.700 30 1 DFEF CC(C)=CC(=O)C=C(C)[C@@H]1C[C@@]23CC(=O)O[C@H]2CC[C@@]1(O)C3 2356405777 DUORWLXYJWBWIM-UOVPBQLFSA-N 304.386 2.705 30 1 DFEF CCCCCCCCCCC=C[C@H](O)CC[C@@H](O)[C@@H](N)CO 2356345434 QSBHSPFCUOHNKQ-OKZBNKHCSA-N 315.498 2.895 30 1 DFEF C/C(=N\C(=N\c1ccccc1)N1CCOCC1)N1CCCCC1 101200981 JADAUQVKMIJULU-LJKMZTSUSA-N 314.433 2.911 30 1 DFEF Cc1nc(N/N=C\c2ccccc2O)cc(N2CCCCC2)n1 64245791 VGFRCNIFUDUFTH-PDGQHHTCSA-N 311.389 2.927 30 1 DFEF Cn1c(C(=O)n2nc(O)c3cc(C#N)ccc32)cc2ccccc21 40846019 NGTQCGNWXJNERB-UHFFFAOYSA-N 316.320 2.794 30 1 DFEF CC(C)[C@]1(C#CC2CC2)NS(=O)(=O)Nc2ccc(Cl)cc21 5963298 DDCKTEMAWSITIN-HNNXBMFYSA-N 324.833 2.865 30 1 DFEF CCC[C@H](NC(=O)[C@@H](CS)[C@H](C)c1ccccc1)C(=O)O 34127130 UAHIFNHZNXTJOL-XBFCOCLRSA-N 309.431 2.706 30 1 DFEF C/C(COc1ccccc1)=N\N=C1/NC(=O)[C@@H](C(C)C)S1 95577646 WSJNAIFCTFECMM-VVBXCHJUSA-N 305.403 2.685 30 1 DFEF CC(C)(C)c1nc(-c2cccs2)c2c(N)c(C#N)c(=N)nc-2[nH]1 473154512 IEOHKMKJPWZXAU-UHFFFAOYSA-N 324.413 2.869 30 1 DFEF Cc1ccc(C(/C=C/c2ccc(N(C)C)cc2)=N\NC(=N)N)cc1 653774454 AOKHHTGLQZFBDQ-OONZRTQMSA-N 321.428 2.962 30 1 DFEF CC(C)c1nn(C)c2c1[C@]1(CC(C)(C)C[C@@]3(C)O[C@H]13)NCC2 962920340 RROFKMMTVSHBGE-JQHSSLGASA-N 303.450 2.862 30 1 DFEF N#CCCN(Cc1cccs1)S(=O)(=O)c1ccccc1F 1857772400 BPODMLHFPIDXMA-UHFFFAOYSA-N 324.402 2.992 30 1 DFEF COc1cc(/C=C/C(=O)[C@H]2CCC=CC2=O)cc(OC)c1OC 1772655075 CXICHMDYXHHPAM-XEHSLEBBSA-N 316.353 2.830 30 1 DFEF CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(C#N)c2)C1(C)C 101451928 JDCPEMFDVNKJIM-IYBDPMFKSA-N 311.385 2.748 30 1 DFEF C=C1CC=C[C@]2(C)CC3=C(C[C@H]12)C(=O)C(OC)=C(OC)C3=O 2356780744 GFWSTYAKNHELSQ-FZKQIMNGSA-N 300.354 2.872 30 1 DFEF CCCCC#C[C@@H]1C=C[C@H](Oc2ccc(OC)cc2)[C@@H](CO)O1 13783149 YAQZTGRPZRYSJL-NZSAHSFTSA-N 316.397 2.952 30 1 DFEF O=C(NO)c1cnc(NC2(c3cccs3)CCCCC2)nc1 166895044 KLKVQFHJPRSFPB-UHFFFAOYSA-N 318.402 2.929 30 1 DFEF O=C(O)CCCCCO/N=C(\c1ccccc1)c1cnccn1 13759480 HKCTZFLYWBFZLN-LVZFUZTISA-N 313.357 2.891 30 1 DFEF COC(=O)c1cn(-c2ccccc2)c2c1C(=O)C(C)=C(C)C2=O 28817956 MILNHDCVGOUDPH-UHFFFAOYSA-N 309.321 2.979 30 1 DFEF C=CCNC(=O)C(C)(C)N(CC(C)(C)C)C(=O)c1cccnc1 28953375 RLCUMFKIYWJONO-UHFFFAOYSA-N 317.433 2.651 30 1 DFEF C/C(=N\NC(=S)N1CCCCC1)c1ccc([N+](=O)[O-])cc1 40827875 NBNWBVVQPBDBDG-RVDMUPIBSA-N 306.391 2.679 30 1 DFEF C=CCc1cc(/C=C/CO)ccc1OC[C@@H](O)CNC(C)(C)C 40465946 OBFBEASZYVFAEL-JKNJVXJCSA-N 319.445 2.548 30 1 DFEF O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccn2)CC1 141591710 YFKGKOJKLVSGSA-UHFFFAOYSA-N 320.352 2.963 30 1 DFEF CC(=O)NC(C)(C)[C@@H]1C=C2CC(C)(C)NC(C)=C2C(=O)[C@@H]1C 1857629759 YCVUOIBIXGCURG-QMTHXVAHSA-N 304.434 2.708 30 1 DFEF COc1ccc(/C=C2\CCC[C@@H](CN3CCOCC3)C2=O)cc1 38243232 HNQRRYKKTAFSHG-MAUBAPBLSA-N 315.413 2.780 30 1 DFEF O=C(/C=C/c1ccco1)c1cccc(O)c1CN1CCOCC1 40916343 CARHPHPFQOCKPN-VOTSOKGWSA-N 313.353 2.714 30 1 DFEF Cc1ccc(/C(O)=C2\C(=O)CN(Cc3ccccc3)C2=O)cc1 103294547 LZPGJNZUXNCTHE-ZCXUNETKSA-N 307.349 2.876 30 1 DFEF Cc1cccc2c1N(CC(=O)O)C/C(=C\c1cccc(O)c1)C2=O 103207504 YZTYXGMWVCMDJQ-RIYZIHGNSA-N 323.348 2.872 30 1 DFEF CCN(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1 29413588 ZORSVFMEQBADGE-NXVVXOECSA-N 310.419 2.741 30 1 DFEF C/C(=N\NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccn1 33493312 PTOHINKLMXPSKL-LICLKQGHSA-N 315.358 2.700 30 1 DFEF COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3[nH]2)cc1 1857548596 OXUHSEHDIICKDN-UHFFFAOYSA-N 321.340 2.765 30 1 DFEF CCCCCC[C@@H]1CN(O)[C@@H]2C=CC(=CC=CC(=O)O)[C@]23O[C@H]13 2356324034 HEOCGAUXAHXHLX-UWIFEVILSA-N 319.401 2.921 30 1 DFEF C=CC(C)(C)n1cc(C[C@@H](NC(C)=O)C(=O)O)c2ccccc21 2356324828 LLVOASVXELWNBZ-OAHLLOKOSA-N 314.385 2.694 30 1 DFEF CO[C@H](C[C@H](CCN1CCCC1)C(=O)NO)c1ccc(F)cc1 64527832 JLKDMLRJHDWPLO-GOEBONIOSA-N 324.396 2.511 30 1 DFEF COc1cncc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)c1 84668357 WDIBBQANASKNHL-SNAWJCMRSA-N 304.733 2.929 30 1 DFEF Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2cc(Cl)ccc2C1=O 28958366 VTPNBXGTZZLKHA-YHYXMXQVSA-N 305.677 2.598 30 1 DFEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2ccccc2c1 2356629283 YEHISLMRGVAGLN-MOXGXCLJSA-N 318.420 2.913 30 1 DFEF O=[S@@]1NC(Cc2cc3ccccc3cc2C(F)(F)F)=NO1 34347653 WYQFXPXDVAEHLQ-OAQYLSRUSA-N 314.288 2.913 30 1 DFEF CCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 85589920 MPSPNFAQQQMFLK-AWEZNQCLSA-O 302.435 2.830 30 1 DFEF endogenous,in-man CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@]23O[C@H]2CC[C@H](C)[C@@]13C 238742405 XWHQCPICYIBGNB-HCFDWCBWSA-N 304.342 2.962 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]cc(C=O)c2n1 587913325 PRBNUCJYABGKGR-UHFFFAOYSA-N 311.728 2.832 30 1 DFEF O=C(O)CCCCCO/N=C(/c1ccccc1)c1ncccn1 27326695 FQXCBDAHDKNLMQ-SILNSSARSA-N 313.357 2.891 30 1 DFEF O=C1NCC/C(=N\Nc2cccnc2)c2c1[nH]c1ccc(F)cc21 70460250 BBSNLVGUSKQSBU-OEAKJJBVSA-N 323.331 2.652 30 1 DFEF CCC#CCN1CCC[C@@H]1CNC(=O)c1ccc(Cl)cc1 84711565 IJBILGNIIYKGRA-MRXNPFEDSA-N 304.821 2.948 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnc(OC)c(OC)n1 587910425 ADFAHPZWEOMGAI-UHFFFAOYSA-N 304.733 2.556 30 1 DFEF N#Cc1cccc(-c2nc(N3CCNCC3)c3ccccc3n2)c1 4267765 QLFGTXDINLSVPE-UHFFFAOYSA-N 315.380 2.578 30 1 DFEF CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O 71318447 GGONHNYGVKPNSO-RGEXLXHISA-N 305.378 2.542 30 1 DFEF C=C[C@H](CO)[C@H]1CCN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2C1 14853865 NJNIRLDYPHEFRF-VBHSOAQHSA-N 312.413 2.977 30 1 DFEF biogenic C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OCC(C)C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12 238776352 MQEXBVKZRWLXHA-CFHZMDMSSA-N 320.429 2.863 30 1 DFEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C=CO[C@H]1C 587476419 CCVDZHHJQWIXGO-DYZYQPBXSA-N 302.326 2.550 30 1 DFEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(=O)C2)N1 587822982 NVTHHYLWYOSLTB-CLAHSXSESA-N 310.166 2.847 30 1 DFEF C=CCN1C(=O)S[C@H](Cc2nc3c(C)ccc(C)c3[nH]2)C1=O 587039126 QAKWDDLJLFWSKK-LLVKDONJSA-N 315.398 2.972 30 1 DFEF CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)P(C)(C)=O 13782653 BGYCEGKSSQJQNQ-CQSZACIVSA-N 312.350 2.946 30 1 DFEF C[S+](C)CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1 4214079 PMFZALLSVLZXMR-GOSISDBHSA-N 323.478 2.876 30 1 DFEF in-man C=CC[C@@](C)(N)c1nc2cc(C#N)cc(Br)c2[nH]1 587258155 ZOKZUBLUSSMIJE-CYBMUJFWSA-N 305.179 2.947 30 1 DFEF COc1ccc(Cl)cc1C#Cc1cnn([C@H]2CCOC2)c1 587909029 IQEOENYYBVKZLU-HNNXBMFYSA-N 302.761 2.906 30 1 DFEF C=C1[C@H]2C[C@@]3(CC[C@H]4[C@](C)(CCC[C@@]4(C)CO)[C@@H]3C[C@H]2O)[C@H]1O 2356535872 LJSYRQSDMJDHAQ-ULWYFIRJSA-N 320.473 2.889 30 1 DFEF CCCCCCCCCC=CC=CC[C@H](O)[C@H](O)[C@H](N)CO 2356867861 WWXZQFWOWANITM-FGTMMUONSA-N 313.482 2.671 30 1 DFEF COc1c(C)c(O)cc2c1C(=O)/C(=C\c1ccc(O)c(O)c1)O2 139377179 APQPPUISLRYCEH-MKMNVTDBSA-N 314.293 2.737 30 1 DFEF C#Cc1cc(C(N)=O)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144914254 UYOFBMVIGMBLBY-MRXNPFEDSA-N 317.266 2.545 30 1 DFEF N#Cc1cc(O)cc(-c2nc3cc(Br)cnc3[nH]2)c1 587190642 KZSLTBKVZXGJJG-UHFFFAOYSA-N 315.130 2.965 30 1 DFEF CCCCCCCCCCCC[C@]1(O)[C@@H](O)C=CC(=O)[C@H]1O 2356327917 LGOYOMBWODTOJH-KSZLIROESA-N 312.450 2.889 30 1 DFEF COc1ccccc1/C(O)=C1\C(=O)CN(Cc2ccccc2)C1=O 103294542 ISGINEFXFHNKSU-ZCXUNETKSA-N 323.348 2.576 30 1 DFEF COc1cc(C=C(C)C(=O)c2c(O)cc(O)cc2O)ccc1O 2356575415 MBDHLQKZIVIDEY-UHFFFAOYSA-N 316.309 2.804 30 1 DFEF C=C[C@H]1CNCC[C@H]1CC(=O)c1[nH]c2ccccc2c1CCO 13397009 DPFKPQCJYMDGGR-KBPBESRZSA-N 312.413 2.687 30 1 DFEF biogenic O=C(/C=C/c1ccc2c(c1)CN(C(=O)C1CCCCC1)C2)NO 72176365 ZLJQKYPEBCODBZ-VQHVLOKHSA-N 314.385 2.628 30 1 DFEF COc1ccc([C@@]2(CC#N)NCCc3ccc(O)cc32)cc1OC 963329345 MJNJKFZMFUWFIS-LJQANCHMSA-N 324.380 2.712 30 1 DFEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@]2(C)[C@@H]1C(=O)C(C)=C[C@@H]1O 2356411484 QEAMBMSEMFYHFI-ICCXJDLTSA-N 316.441 2.872 30 1 DFEF S/C(=N/N=C\c1ccccn1)Nc1ccc2c(c1)OCCO2 56681197 MSVJZKZMPRMXKY-YVLHZVERSA-N 314.370 2.585 30 1 DFEF N#C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1 26390395 WHVZVOOTKJMIQH-MRXNPFEDSA-N 303.321 2.732 30 1 DFEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cn1C 587907759 UDHMHTJUAWWIJC-UHFFFAOYSA-N 303.745 2.874 30 1 DFEF CS(=O)(=O)c1ccc2[nH]c(-c3cccnc3)c(CC#N)c2c1 587651624 XESGXQDGFDHJJB-UHFFFAOYSA-N 311.366 2.699 30 1 DFEF C#CCn1cc(C2=NC[C@@]3(CN4CCC3CC4)O2)c2ccccc21 13451707 XDYREYJJLHHSFU-FQEVSTJZSA-N 319.408 2.516 30 1 DFEF