smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cccc(/C=N/N=c2/scc(C)n2-c2ccccc2)c1 4475503 REKGHFQZJDOCSP-WMNPJARVSA-N 307.422 4.090 30 40 DIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21CC 5651677 VDKWHNVDYOVIIX-CRSSMBPESA-N 310.437 4.003 30 40 DIEB C=CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1 8481018 IAOJABOHUUDDGE-UHFFFAOYSA-N 301.773 4.466 30 40 DIEB C=CCn1c(C)cc(-c2csc(NC[C@@H]3CCCO3)n2)c1C 57942764 HXXDAEIQAMORTM-AWEZNQCLSA-N 317.458 4.005 30 40 DIEB Cc1ccc(Oc2ccc(NC(=O)C3(C#N)CCCC3)cc2)nc1 79094355 FXROBBPKDAYION-UHFFFAOYSA-N 321.380 4.205 30 40 DIEB Cc1cc(C)cc(/N=C/c2c(C(F)(F)F)nn(C)c2Cl)c1 100271436 MEIBZRJZTGAQTP-FBCYGCLPSA-N 315.726 4.460 30 40 DIEB C=CCSc1nc2sc3c(c2c(=N)n1CC)CC[C@H](C)C3 103078019 GZTXVBPSJQKGDJ-JTQLQIEISA-N 319.499 4.000 30 40 DIEB C=CCOC(=O)c1ccc2[nH]c(-c3ccccc3Cl)nc2c1 226235837 VIRZAZSRKVMWGF-UHFFFAOYSA-N 312.756 4.226 30 40 DIEB N#CC1(c2ccccc2)CCN(Cc2cc(F)cc(F)c2)CC1 1204227621 NLKSRZZRNAETJU-UHFFFAOYSA-N 312.363 4.022 30 40 DIEB N#C[C@@H](C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1Cl 408404 MNWOTXIILZCRQM-CYBMUJFWSA-N 323.783 4.025 30 40 DIEB N#Cc1sc2nc(C3CC3)cc(-c3ccccc3F)c2c1N 496091 DCMSFLWTRYTFLR-UHFFFAOYSA-N 309.369 4.434 30 40 DIEB CSc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1 5129756 PKDRUUPLMUEDJQ-XBXARRHUSA-N 312.390 4.076 30 40 DIEB O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccc(-n2cccc2)c1 6277099 MTCLUSMDDKYHPG-MDZDMXLPSA-N 318.332 4.282 30 40 DIEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCCCC3)o2)cc1 8323866 PZTQMIPDAWPGQF-DHZHZOJOSA-N 323.396 4.106 30 40 DIEB N#Cc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1Cl 15540255 ACPDZZSKNLXJQO-UHFFFAOYSA-N 323.154 4.185 30 40 DIEB CSc1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2 575419701 DQLHLJOHRHEPQS-UHFFFAOYSA-N 313.353 4.340 30 40 DIEB Cc1ccc(F)c(/N=C/c2cc(Br)ccc2O)c1 5288300 KWUOPWOHBOTHHX-CAOOACKPSA-N 308.150 4.353 30 40 DIEB CC[C@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)C1CCC1 6552156 ITAUNWPALBRSOS-HFUDNHEJSA-N 322.861 4.482 30 40 DIEB C#Cc1cccc(NC(=O)CSc2nc3ccccc3s2)c1 12972535 FUPRARDTFLGQEL-UHFFFAOYSA-N 324.430 4.008 30 40 DIEB C[C@@H](/N=C/c1cc(Br)ccc1O)c1ccccc1 18123091 OISFOSGBMZIRQI-JDAJCMJVSA-N 304.187 4.335 30 40 DIEB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)/N=C(\O)C1CCCC1 46929154 USASHJQQTIUZAY-UHFFFAOYSA-N 323.458 4.128 30 40 DIEB C#CCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1OC 409131701 KDBKQFMUHQXKCN-UHFFFAOYSA-N 315.800 4.281 30 40 DIEB O=C(/C=C/C=C/c1ccccc1)c1cc2ccccc2oc1=O 2090451 MAEHLJOAKVDOAR-PHFXQHTASA-N 302.329 4.245 30 40 DIEB biogenic C/C(N[C@H]1CCC[C@@H]1Cc1ccco1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 5638430 OUDJFFXQVMRUTG-PCUGDJBRSA-N 313.441 4.099 30 40 DIEB biogenic CN(C)/N=C1\CCCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 16952585 GHABZPGWMZILRE-QGWGWZPUSA-N 322.452 4.030 30 40 DIEB C/N=C1\CC(C)(C)Cc2nc3c(c(C)c21)/C(=N/C)CC(C)(C)C3 18251545 FOPMQNPVENTAJJ-JFMUQQRKSA-N 311.473 4.173 30 40 DIEB Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1cccs1 20292267 DTWSDCGPOXILFP-UHFFFAOYSA-N 309.369 4.379 30 40 DIEB CCc1c(C)sc(NC(=O)Nc2cccc(F)c2)c1C#N 32611052 XXCOKKDOBYOFQY-UHFFFAOYSA-N 303.362 4.274 30 40 DIEB C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@H]1CC[C@]2(C)O 263593414 BFMZZSBHQOCQFQ-ZKIDJSGLSA-N 300.442 4.189 30 40 DIEB N#Cc1cccc(C(=O)OCc2c(Cl)cccc2Cl)c1 3509148 XPGRHWOACKSDDG-UHFFFAOYSA-N 306.148 4.222 30 40 DIEB N#Cc1ccc(C(=O)N(Cc2ccsc2)Cc2ccco2)cc1 44446245 DIJROKOANBXQOU-UHFFFAOYSA-N 322.389 4.055 30 40 DIEB Cc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1Cl 51319018 WMXWQMLIXUGSJC-UHFFFAOYSA-N 323.783 4.114 30 40 DIEB CSc1nsc(/C=C/Nc2ccc(C)c(C)c2)c1C#N 100381593 ZYJPGUPOKHLYKT-VOTSOKGWSA-N 301.440 4.436 30 40 DIEB COc1ccc(/C=N/OCc2cccc3ccccc23)c(OC)c1 9452705 IFECCTKZUBFASN-FYJGNVAPSA-N 321.376 4.408 30 40 DIEB Cc1cc(O)c(/N=C/c2cc(Br)ccc2O)cc1C 85345253 ZPNMIDPZDIYSBT-CAOOACKPSA-N 320.186 4.228 30 40 DIEB Ic1ccc(/N=C\c2cccs2)cc1 100228091 AXXRFOLDVVCDEN-JYRVWZFOSA-N 313.163 4.103 30 40 DIEB Cc1ccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 5128004 QVISVCOTGXFFNQ-WEVVVXLNSA-N 301.729 4.453 30 40 DIEB CCCCC(Nc1ccc(N)cc1)=C1C(=O)CC(C)(C)CC1=O 6016305 IVHANIHDECEYPN-UHFFFAOYSA-N 314.429 4.083 30 40 DIEB Fc1c(F)c(F)c(N/N=C\C=C\c2ccccc2)c(F)c1F 16450898 FTFSFGYVUFSUOH-KACMKLLYSA-N 312.241 4.493 30 40 DIEB CC1(C)CC(=O)C=C(NCCCCCCCCCCC(=O)O)C1 20841028 KBYZZJICOUNMSC-UHFFFAOYSA-N 323.477 4.445 30 40 DIEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(-c3ccccc3)o2)c1 408595412 WRAGRSACCZYDEJ-XDHOZWIPSA-N 322.320 4.406 30 40 DIEB C(=N/[C@@H](c1ccccc1)n1nnc2ccccc21)\c1ccccc1 312202 OXUWMCHBYJDSCH-LNKKFFRNSA-N 312.376 4.097 30 40 DIEB COc1cc(C(=O)/C=C/c2cccc3ccccc23)ccc1O 6433133 OEMNWYOKDSQKFU-PKNBQFBNSA-N 304.345 4.450 30 40 DIEB O=C(/C=C\c1ccc(Br)cc1)c1ccc(F)cc1 32274756 FAPZWXLSPXMLJB-KMKOMSMNSA-N 305.146 4.484 30 40 DIEB COc1ccc(C(C)=O)cc1CSCc1ccc(C#N)cc1 32793845 GUVDUZBNUUNGMS-UHFFFAOYSA-N 311.406 4.203 30 40 DIEB Cc1ccsc1C(=O)[C@H](C#N)C(=O)c1c(C)[nH]c2ccccc12 103503223 NTVUATGOMIKQPI-CYBMUJFWSA-N 322.389 4.052 30 40 DIEB C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]3O)[C@H]12 118926366 HZWZHWTZLZZBFF-ZONWEYJDSA-N 302.458 4.125 30 40 DIEB Cc1cc(/C=N\c2cccc(C(=O)O)c2C)ccc1N1CCCC1 408851834 ALPNQAWLEXZSOT-BKUYFWCQSA-N 322.408 4.352 30 40 DIEB COc1ccccc1/N=C(/Nc1ccccc1OC)SC 5570279 HGZHKEWKSXABSL-UHFFFAOYSA-N 302.399 4.166 30 40 DIEB O=C(/C=C\c1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1 5722956 IATWJBXMYUEPMS-BENRWUELSA-N 319.316 4.350 30 40 DIEB C=CCN(C(=O)c1cc(C)n(-c2ccccn2)c1C)C1CCCC1 84081342 XIPKNGZCFVVNNK-UHFFFAOYSA-N 323.440 4.060 30 40 DIEB CCCCN1C(=O)C/C(=N\Nc2ccccc2)c2ccccc21 255190367 WVBGJRWJSURMBT-HEHNFIMWSA-N 307.397 4.040 30 40 DIEB CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc(C(=O)O)cc2)C1 408564340 YOXDKZQMAJAKNY-OKFGHLOFSA-N 315.413 4.486 30 40 DIEB N#Cc1ccc(-c2cccs2)nc1SCc1ccccn1 53081 HUEODBMIXNZYTB-UHFFFAOYSA-N 309.419 4.369 30 40 DIEB Cc1cc(C)c(C#N)c(SCC(=O)c2cccc(Cl)c2)n1 1476124 BHETZACJSDUSGD-UHFFFAOYSA-N 316.813 4.199 30 40 DIEB CN(Cc1ccc(C#N)cc1)Cc1ccc(Br)s1 15371747 NIJHXQGYSRUJOO-UHFFFAOYSA-N 321.243 4.014 30 40 DIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(F)cc1 20672561 CYMRWFCCLMQKMZ-GOSISDBHSA-N 321.355 4.053 30 40 DIEB Cc1nc2ccc(Nc3ccc([N+](=O)[O-])cc3C#N)cc2s1 24071177 JDEUOGPDTUFYTG-UHFFFAOYSA-N 310.338 4.128 30 40 DIEB C[C@@H]1CC(=O)c2c(OCc3cccc(C#N)c3)ccc(Cl)c21 31856987 SRJOTXYUFXQFKZ-LLVKDONJSA-N 311.768 4.481 30 40 DIEB C(=N/Nc1nc(-c2ccccc2)c2ccccc2n1)\c1ccco1 46085351 PQQBTFIYOGOUIQ-DEDYPNTBSA-N 314.348 4.336 30 40 DIEB CCCCCCCCOC(=O)O[C@H](C)C(=O)OCCCC 100313434 KESYLYOVDLLVCB-CQSZACIVSA-N 302.411 4.232 30 40 DIEB N#Cc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 1397401 JYYBYQHBDJEZLE-UHFFFAOYSA-N 302.708 4.278 30 40 DIEB COc1cccc(CSc2nc3ccccc3n2CCC#N)c1 6648181 YRQHGHSUHSERHN-UHFFFAOYSA-N 323.421 4.251 30 40 DIEB O=C(Nc1ccccc1)c1ccccc1/N=C/c1ccccc1O 13130786 KTWPDEOKBSIPDI-KGENOOAVSA-N 316.360 4.395 30 40 DIEB N#Cc1ccc(NC(=O)c2ccccc2OC(F)F)cc1Cl 14686062 LQUDAYGYOXXPDE-UHFFFAOYSA-N 322.698 4.065 30 40 DIEB C=C(C)CSc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 15859798 BRRMUIFJJZGWKT-UHFFFAOYSA-N 317.801 4.042 30 40 DIEB O=C1/C(=C\c2ccc(O)cc2)CSc2ccc(Cl)cc21 96930484 AHUGIMRREOKQIL-XFFZJAGNSA-N 302.782 4.418 30 40 DIEB COc1ccc(/C=C2\CCC(=C3SCCS3)C2=O)cc1 3353317 RRYRAWQVLPPSES-ZRDIBKRKSA-N 304.436 4.133 30 40 DIEB CC(=O)Nc1ccc(/C(C)=N\Nc2nc3ccccc3s2)cc1 5369812 JDVVJYSOPAYZFZ-JAIQZWGSSA-N 324.409 4.091 30 40 DIEB CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C#N 6122897 QYQYTSZVBUJRBL-UHFFFAOYSA-N 304.802 4.396 30 40 DIEB C=CCOc1ccc(CNC2CCCCCCC2)cc1OC 7523413 QLMWSDASFRPHSD-UHFFFAOYSA-N 303.446 4.463 30 40 DIEB FC(F)Oc1ccc(N/C(S)=N\Cc2ccccc2)cc1 8685149 YIKSHCDGZCMMNF-UHFFFAOYSA-N 308.353 4.186 30 40 DIEB C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1C 15938881 IDGPQMVIEZTKQS-ZXNZYJFHSA-N 307.437 4.406 30 40 DIEB N#Cc1c(-c2cccc(Oc3ccccc3)c2)nc(=S)[nH]c1O 17055695 ORTSPKVAXWADID-UHFFFAOYSA-N 321.361 4.176 30 40 DIEB C/N=C1/S/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)N1C 59104813 ZUHKKWWYRSIENW-MPOVVXLQSA-N 324.405 4.011 30 40 DIEB C[C@H]1C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1 4187408 QZQMRHWXUFKJAW-WSJCWXPMSA-N 320.349 4.117 30 40 DIEB COc1ccc(Cl)cc1/C=N/Nc1nc2ccccc2s1 4646474 AVLRVQOGAKOOOB-RQZCQDPDSA-N 317.801 4.404 30 40 DIEB C=CCN(C(=O)c1ccncc1)c1nc(-c2ccccc2)cs1 14723845 NPHJLYWAIJUBRC-UHFFFAOYSA-N 321.405 4.038 30 40 DIEB C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1C 15938875 IDGPQMVIEZTKQS-DBOLQNLKSA-N 307.437 4.406 30 40 DIEB CSc1nc(NC(C)(C)C)c(C#N)c(-c2ccc(C)cc2)n1 19820717 WGMBNBAVQGBDSK-UHFFFAOYSA-N 312.442 4.256 30 40 DIEB Oc1ccccc1/C=N/c1nc2c(s1)-c1ccccc1CC2 408723685 ZVAYPIRAQZLOTC-YBFXNURJSA-N 306.390 4.365 30 40 DIEB N#Cc1ccc(-c2ccc(/C=N/c3ccc(C(=O)O)cc3)o2)cc1 409024087 UQFCBBWQZFCBEN-CIAFOILYSA-N 316.316 4.267 30 40 DIEB C=CCc1cc(/C=N/O)cc(OCC)c1OCc1ccccc1 409075446 VQRRMPSCXRFBAR-DEDYPNTBSA-N 311.381 4.201 30 40 DIEB O=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCCCO2 5512962 QJLNWEQOQFYFAY-WEVVVXLNSA-N 312.340 4.273 30 40 DIEB N#CCCn1c(SCc2ccc(C#N)cc2)nc2ccccc21 6657524 VREHAWJYADAAFB-UHFFFAOYSA-N 318.405 4.114 30 40 DIEB C(#Cc1cc(C#Cc2ccccc2)c2nonc2c1)c1ccccc1 66088736 MKHRQXGSMFOWNL-UHFFFAOYSA-N 320.351 4.022 30 40 DIEB COc1ccc2cc(/C=C/C(=O)c3cnccc3C)ccc2c1 95460166 PDBJYRXPYCINJW-XBXARRHUSA-N 303.361 4.448 30 40 DIEB Cc1cc(C(=O)O)ccc1/N=C\c1c(C)n(C)c2ccccc12 408851960 OHXSYHXPYKONEQ-JAIQZWGSSA-N 306.365 4.244 30 40 DIEB O=C1/C(=C/c2ccc(Br)cc2F)Cc2ccccc21 5128884 DLEXWDYDYKEODS-XYOKQWHBSA-N 317.157 4.411 30 40 DIEB COc1cccc(/C(=N/O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)c1 5527402 DRMZBSXFRAHMSU-JRXJTDCISA-N 301.773 4.331 30 40 DIEB CCCCOc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1 5605712 UEXCLJGWXHAQTA-CPNJWEJPSA-N 308.385 4.188 30 40 DIEB CC(C)Oc1cc(/N=C2/NCCS2)c(Cl)cc1Cl 5625095 VCVFHCBNICBHKL-UHFFFAOYSA-N 305.230 4.105 30 40 DIEB COc1cc(C#N)cc(Cl)c1OCc1ccc(Cl)cc1 6126633 LHBCKGYVTDQWBW-UHFFFAOYSA-N 308.164 4.453 30 40 DIEB C=C(C)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 27532704 PJXDHJYRWSTHLL-UHFFFAOYSA-N 323.421 4.308 30 40 DIEB C=CCNC(=O)[C@@H](C)SC(c1ccccc1)c1ccccc1 69449683 HCZNHUQZJBPNQE-OAHLLOKOSA-N 311.450 4.200 30 40 DIEB C=CCOC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1 196481442 OVVPJDZEOZGYIJ-UHFFFAOYSA-N 302.757 4.262 30 40 DIEB C=CCOC(=O)c1ccc(OCc2ccccc2Cl)cc1 216807643 YJWLHQNJXAZNIU-UHFFFAOYSA-N 302.757 4.262 30 40 DIEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccco2)S1 408850450 AGQSATGGUIUZPA-JYRVWZFOSA-N 318.785 4.133 30 40 DIEB Cc1cc(C(=O)O)ccc1/N=C/c1cccn1-c1ccccc1 408854679 BFAUEOLXNDRPAB-DEDYPNTBSA-N 304.349 4.235 30 40 DIEB COc1cccc2c1C[C@H](C#N)c1ccc(Br)cc1-2 133249 AXOWSLSZFOFZEN-SNVBAGLBSA-N 314.182 4.288 30 40 DIEB N#Cc1c(N)c(C#N)c(-c2ccc(F)cc2)c2c1CCCCCC2 436135 WMRHDVXXGKXBPT-UHFFFAOYSA-N 319.383 4.477 30 40 DIEB O=C1/C(=C/c2cccc(C(F)(F)F)c2)COc2ccccc21 3323106 STNPTFGXMDQWEW-XYOKQWHBSA-N 304.267 4.364 30 40 DIEB COc1ccc(-c2cc(-c3ccccc3)nc(F)c2C#N)cc1 35327601 RLEZZJGQUUBTSB-UHFFFAOYSA-N 304.324 4.435 30 40 DIEB C#CCN(C(=O)c1ccccc1C(F)(F)F)C1CCCCC1 60163688 RBVCMAMSWVVNOU-UHFFFAOYSA-N 309.331 4.114 30 40 DIEB C[C@@H](NCc1ccc(OC(F)F)c(F)c1)c1cccc(C#N)c1 95437400 DANVETYDWUZMHA-LLVKDONJSA-N 320.314 4.150 30 40 DIEB C#Cc1cccc(N(CC)Cc2nnc(-c3ccc(C)cc3)o2)c1 103145784 QDWGZZRAQZULIF-UHFFFAOYSA-N 317.392 4.053 30 40 DIEB Cc1ccc(-c2c(C#N)c(C)nc3c2C(=O)c2ccccc2-3)cc1 1390321 GADHPDRSTWNBCG-UHFFFAOYSA-N 310.356 4.449 30 40 DIEB CC(C)C/N=C/c1c(O)c([N+](=O)[O-])cc2oc3c(c12)CCCC3 13119162 YOUNXHCNCOLWFQ-GIJQJNRQSA-N 316.357 4.000 30 40 DIEB CC(C)=NNc1nc2ccc(NC(=O)c3ccccc3)cc2s1 72229725 FQCOBICEAJDSSW-UHFFFAOYSA-N 324.409 4.356 30 40 DIEB CC1=C(C)C[C@H]2C(=O)C=C(c3cccc(Cl)c3)C(=O)[C@H]2C1 100879841 JZAZCZFLFMTXQT-CVEARBPZSA-N 300.785 4.238 30 40 DIEB CCOc1cc(/C=N/O)cc(Cl)c1OCc1ccc(C)cc1 103872704 NJZZQTPKDPTVFJ-VXLYETTFSA-N 319.788 4.434 30 40 DIEB CC(C)OC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F 1565661202 NCEVYLZFZKUIQB-UHFFFAOYSA-N 314.197 4.161 30 40 DIEB CCOc1cccc(/C=N/c2cccc(Br)c2)c1O 5273507 CCLIJWXEGKZGHX-LICLKQGHSA-N 320.186 4.304 30 40 DIEB Cc1cccc(/N=C2\NN=C(c3ccccc3F)CS2)c1C 6044787 GCYLOSBHOCQBTH-UHFFFAOYSA-N 313.401 4.171 30 40 DIEB O=[N+]([O-])c1cc(/C=N/NCc2ccccc2Cl)ccc1Cl 8811500 WDORUGOWWDHMLB-CAOOACKPSA-N 324.167 4.025 30 40 DIEB Cc1cccc(-c2nnc([C@H](C)Nc3ccc(CC#N)cc3)o2)c1 12543552 XYDSMTMUVQZKTK-AWEZNQCLSA-N 318.380 4.284 30 40 DIEB c1ccc2nc(NN=C3CCN(C4CCCCC4)CC3)ccc2c1 63356155 ZTRBUDYSMDQWGG-UHFFFAOYSA-N 322.456 4.431 30 40 DIEB CC(C)C1(NC(=S)Nc2ccc(CC#N)cc2)CCCC1 225853197 WJGMXMVRKTWYBO-UHFFFAOYSA-N 301.459 4.008 30 40 DIEB C#CCOC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 226256335 FGBUYRYUVADALC-VQHVLOKHSA-N 300.741 4.098 30 40 DIEB C=C(C)C[C@H](C)C(=O)Nc1cnn(-c2ccccc2)c1C(F)F 585090732 BGGOMMURXMMKKS-LBPRGKRZSA-N 319.355 4.351 30 40 DIEB Cc1cccc(NC(=S)N(CCC#N)C2CCCCC2)c1 6491027 NGAIENZKRLPKBW-UHFFFAOYSA-N 301.459 4.240 30 40 DIEB C[C@H]1CCC[C@@H](C)N1C/C(O)=N/c1nc2ccccc2s1 17030989 PIUABQJWXQXZJJ-TXEJJXNPSA-N 303.431 4.147 30 40 DIEB CCCCCCNc1nc(CC)c2c(c1C#N)CC(C)(C)OC2 20840428 YKKZMWRYMCRHGO-UHFFFAOYSA-N 315.461 4.359 30 40 DIEB CCCCCCCCCCCCNc1c(OCC)c(=O)c1=O 104139813 LIBZAEMVPINNNV-UHFFFAOYSA-N 309.450 4.014 30 40 DIEB Cc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)o1 2642060 VEFCAGQSWKQRDH-CMDGGOBGSA-N 312.394 4.052 30 40 DIEB CCCC/N=C1\NN=C(C23CC4CC(CC(C4)C2)C3)[C@H](C)S1 14068058 MIVXVTUQYVUZFS-IHWZXDPASA-N 319.518 4.440 30 40 DIEB Cc1ccoc1C(=O)[C@@H](C#N)c1nc2cc(Cl)ccc2s1 76607003 OGTJESZUQDVNTF-SNVBAGLBSA-N 316.769 4.341 30 40 DIEB C/N=C1/CC(C)(C)Cc2nc3c(c(C)c21)/C(=N/C)CC(C)(C)C3 100922360 FOPMQNPVENTAJJ-VOKWCDJLSA-N 311.473 4.173 30 40 DIEB CCCCCCCCC/C=C\C[C@H](CC(=O)OC)C(=O)OC 195792266 DBVBICACWKCOMI-BFFYNSAMSA-N 312.450 4.426 30 40 DIEB C=CCc1cc(CO)cc(OCC)c1OCc1ccc(C)cc1 409129503 GXMXRMRMRYWAKN-UHFFFAOYSA-N 312.409 4.194 30 40 DIEB O=C1CCCC2=C1[C@@H](c1ccccc1)CC(=O)N2c1ccccc1 4340082 OSBAJDNOTYNOIB-QGZVFWFLSA-N 317.388 4.214 30 40 DIEB Brc1ccccc1/C=N/Nc1nc2ccccc2o1 4965941 RCWXPSMXNMRUDU-CXUHLZMHSA-N 316.158 4.036 30 40 DIEB COc1ccccc1/C=N/Nc1cc(C)nc2ccc(C)cc12 5006951 UKFVTDXLICKGEA-UDWIEESQSA-N 305.381 4.306 30 40 DIEB CCc1ccc([C@H](NC(=O)c2cccc(C#N)c2)C(C)C)cc1 7060959 YRGBFVJBABPPLR-LJQANCHMSA-N 306.409 4.248 30 40 DIEB Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(C#N)c1 7996229 FXVCPAQGDMITGM-UHFFFAOYSA-N 319.389 4.243 30 40 DIEB CCOc1ccc([C@H]2CCCN2Cc2ccc(C#N)cc2)cc1 12992704 BFRXASKWRLJOIO-HXUWFJFHSA-N 306.409 4.294 30 40 DIEB C=CCNCc1ccc(-c2ccc(Br)c(C)c2)o1 20875795 XLWOFZXFRFZPJF-UHFFFAOYSA-N 306.203 4.293 30 40 DIEB N#C[C@@H](C(=O)C=C(C1CC1)C1CC1)c1ccc(C(F)(F)F)cn1 54430062 PWGYRGCKZXXJDU-CQSZACIVSA-N 320.314 4.023 30 40 DIEB NC(=O)c1c(/N=C/c2ccc(Cl)cc2)sc2c1CCCC2 59366361 LVLCAINYJGVPQH-DJKKODMXSA-N 318.829 4.130 30 40 DIEB N#CC[C@@H](Nc1ccc(C(F)(F)F)c(C#N)n1)c1ccccc1 252506310 VYVXEMGEHNOKEU-CYBMUJFWSA-N 316.286 4.039 30 40 DIEB C=CCn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21 409391988 MJYKELPNEUBLTQ-UHFFFAOYSA-N 313.356 4.290 30 40 DIEB Cc1ccccc1[C@@H](C#N)N1CCC(c2ccc(Cl)cc2)=N1 1443656 AJMUZCXKFLWPIT-GOSISDBHSA-N 309.800 4.323 30 40 DIEB COc1ccc2c(c1)CC/C(=C\c1cc(C)c(O)c(C)c1)C2=O 96792356 BPTWIICCXJRSBK-MHWRWJLKSA-N 308.377 4.230 30 40 DIEB CC(=O)Nc1ccc(N=Cc2c(O)ccc3ccccc23)cc1 253618698 BWGKTGISDMYZSF-UHFFFAOYSA-N 304.349 4.254 30 40 DIEB N#Cc1c(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)sc2c1CCCC2 2739865 WHYMBBSEBIMASI-HUUCEWRRSA-N 322.433 4.241 30 40 DIEB CCC/C(=N\NC(N)=S)c1ccc(C2CCCCC2)cc1 5711157 YYSXIALKWSAAFX-KNTRCKAVSA-N 303.475 4.072 30 40 DIEB N#Cc1cccc(C(=O)Nc2ccccc2Cc2ccccc2)c1 6838645 IHEBNSFXWPAJDV-UHFFFAOYSA-N 312.372 4.401 30 40 DIEB COc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1OC 7744388 VGUFJKHXFOTHPS-BQYQJAHWSA-N 320.747 4.392 30 40 DIEB CN(C)CC/C(=N/Nc1ccc(Cl)cc1)c1ccccc1 16953410 ARIUKNPHGWIPEH-JZJYNLBNSA-N 301.821 4.108 30 40 DIEB CCOc1ccc(/C=N/Nc2cc(C)nc3ccccc23)cc1 41127757 ZHUOBWTZOJJOQL-DEDYPNTBSA-N 305.381 4.388 30 40 DIEB CCc1cccc(/N=C\c2cc(Br)ccc2O)c1 44835807 GJOBWBLIUFJOGH-YVLHZVERSA-N 304.187 4.468 30 40 DIEB Oc1ccc(/C=N/c2ccc3oc4ccccc4c3c2)c(O)c1O 3251047 BXLSTCXWKBIZIP-KEBDBYFISA-N 319.316 4.453 30 40 DIEB COc1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2Cl)cc1 7939560 OXRPPWJKPZQMAI-RUDMXATFSA-N 317.728 4.153 30 40 DIEB O=C1Nc2ccccc2/C1=N/C(c1ccccc1)c1ccccc1 28462678 XMCJHGDFVWTVJD-UHFFFAOYSA-N 312.372 4.217 30 40 DIEB CC(=O)c1sc(N/N=C2/C[C@@H]3CC[C@]2(C)C3(C)C)nc1C 100527233 JBCYEYAVFXOGBX-PWALIEAFSA-N 305.447 4.268 30 40 DIEB O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccccc1O 101635271 LBXVBTZVDGKBLB-CMDGGOBGSA-N 307.271 4.220 30 40 DIEB C=C1CC[C@@H]2[C@](C)(C(N)=O)CCC[C@]2(C)[C@@H]1CCc1ccoc1 504727438 URHREARJCYLNNG-PIKOESSRSA-N 315.457 4.476 30 40 DIEB biogenic COc1cc(OC)c(OC)cc1/C=N/C1CCCCCCC1 1761001 ZRPAEYATNWCADE-CPNJWEJPSA-N 305.418 4.244 30 40 DIEB CC(=O)[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@@]21C 4706032 CQNNLXQECGKHEH-UEDNIHKISA-N 300.442 4.333 30 40 DIEB C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C/C(=N/O)CC[C@@]43C)[C@H]1CC[C@@H]2O 35415709 VHLNMRCAXRWHOK-KAKGRPGMSA-N 305.462 4.220 30 40 DIEB N#Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 3533692 DUCYARUBFXCHQA-UHFFFAOYSA-N 324.689 4.483 30 40 DIEB C=C(COC(C)=O)C[C@@H](/C=C(/C)CCC=C(C)C)OC(C)=O 8655507 ZAXYWVMAJQQJNL-RXEWJAMOSA-N 308.418 4.120 30 40 DIEB Cc1cnc(NC(=O)c2ccc(C#Cc3ccccc3)cc2)s1 8750496 HLIMMAKDJUDEOA-UHFFFAOYSA-N 318.401 4.104 30 40 DIEB O=[N+]([O-])c1cccc(/C=N/NCc2c(Cl)cccc2Cl)c1 9195799 XEWSUOFDVAVDJO-CAOOACKPSA-N 324.167 4.025 30 40 DIEB CCc1ccc(-c2ccc(C(=O)Nc3ccc(C#N)cn3)o2)cc1 74729838 XXXYLAOADWUUCO-UHFFFAOYSA-N 317.348 4.028 30 40 DIEB O=C1/C(=C\c2ccc(-n3ccnc3)c(F)c2)CCc2ccccc21 97569426 DOTXCRNVEYSUCP-WJDWOHSUSA-N 318.351 4.224 30 40 DIEB CC(=O)c1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 100032655 ADFMVRAADGMSMP-RQZCQDPDSA-N 302.717 4.201 30 40 DIEB CCCCCCC/C(=N\O)c1c(C)nn(-c2ccccc2)c1O 100934085 SYJGXPPOIRBSSA-CAPFRKAQSA-N 315.417 4.425 30 40 DIEB C=CCOC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1 1777073 QZLIDSYULVVWIQ-UHFFFAOYSA-N 322.316 4.161 30 40 DIEB biogenic CC(C)C1=CC(=Nc2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O 5504997 MTJGGTQZNGPPNC-UHFFFAOYSA-N 312.369 4.415 30 40 DIEB C=C(Cl)CSc1nnc(NCCc2cccs2)s1 14703815 KATVEZQBXQXBGM-UHFFFAOYSA-N 317.892 4.099 30 40 DIEB CC1CCN(c2oc([C@H]3C[C@H]3c3ccccc3)nc2C#N)CC1 96346248 KWLCUEJHYHXIRX-HOTGVXAUSA-N 307.397 4.054 30 40 DIEB CCCCCCCCNC(=S)Nc1ccc(OC)cc1OC 100950756 CWQXVABUUXOJML-UHFFFAOYSA-N 324.490 4.351 30 40 DIEB C=CCc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)nn2c1O 101328598 DTVFSZBORJWDHX-UHFFFAOYSA-N 313.788 4.101 30 40 DIEB Cc1cccc(Cn2c(C#N)cc(N)c2Oc2cccc(C)c2)c1 225880069 RAAVCHLPYSIIDJ-UHFFFAOYSA-N 317.392 4.399 30 40 DIEB C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 257345702 GTGHOZSZMIUVEG-LGCJSCCHSA-N 314.469 4.291 30 40 DIEB CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc2ccccc12 1772490910 HNJXYGUFBXLHNW-UHFFFAOYSA-N 310.246 4.437 30 40 DIEB Cc1cccc(/N=C2\NC(=O)/C(=C/C=C/c3ccco3)S2)c1C 13807401 JZWFUUKHNZTGMD-RMASLCFXSA-N 324.405 4.344 30 40 DIEB O=C1CCCC/C1=N\Nc1ccc(OCc2ccccc2)cc1 101497509 GCCGWFDURFMKJE-DYTRJAOYSA-N 308.381 4.177 30 40 DIEB O=C(O)c1ccccc1-c1ccc(/C=N\Nc2ccccc2)o1 113853024 HSUNCMNUSIKYEY-UNOMPAQXSA-N 306.321 4.091 30 40 DIEB COc1ccc(/N=C\c2ccc3c(c2)C(C)=CC(C)(C)N3C)cn1 223471176 UERLPYQGUMBHIR-MTJSOVHGSA-N 321.424 4.473 30 40 DIEB Cc1ccc(Cn2c(C#N)cc(N)c2Oc2ccccc2)cc1 225878846 IRMMHBZLYNORBO-UHFFFAOYSA-N 303.365 4.091 30 40 DIEB CC(C)(C)C1CCC(OC(=O)COc2ccccc2C#N)CC1 3293313 RQFFFPPMZBIGQO-UHFFFAOYSA-N 315.413 4.085 30 40 DIEB Cc1ccc(/C=C/C(=O)c2cc(Br)ccc2O)cc1 4949894 PYUSNPIGLSRDMY-SOFGYWHQSA-N 317.182 4.359 30 40 DIEB CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(F)cc2Cl)cc1 7332462 KOUPDPVOBADRGP-RUDMXATFSA-N 317.747 4.334 30 40 DIEB C=C(C)COc1cccc(C(=O)Nc2ccc(F)cc2F)c1 8570597 LMXQHBXHFDDWJK-UHFFFAOYSA-N 303.308 4.172 30 40 DIEB Cc1c(CN[C@H](C)c2ccc3ccccc3c2)cc(C#N)n1C 9910051 CBJIBQQHFWLZSD-CQSZACIVSA-N 303.409 4.209 30 40 DIEB Cc1noc2c1[C@H](c1ccsc1)C1=C(CC(C)(C)CC1=O)N2 20734248 MWCCEXMYWSFQSS-AWEZNQCLSA-N 314.410 4.245 30 40 DIEB Cc1cc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)c(C)n1C(C)C 41497107 RCWIJMIAXYWXQJ-OAHLLOKOSA-N 320.396 4.052 30 40 DIEB Cc1cc(O)c(C(C)C)cc1NC1=CC(=O)c2ccccc2C1=O 1671928 XTVKGBNNQXZUTG-UHFFFAOYSA-N 321.376 4.199 30 40 DIEB C/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1 5289577 LJJAHAHAFNQWBY-CIAFOILYSA-N 322.437 4.406 30 40 DIEB CNc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1[N+](=O)[O-] 6637403 VYXUZTIUJIMUEF-HWKANZROSA-N 322.773 4.248 30 40 DIEB CCCC[C@]1(C(=O)OCC)O[C@H]1c1ccc(OC(C)C)cc1 6273958 QDNMPGDWRPAEKP-WMZOPIPTSA-N 306.402 4.037 30 40 DIEB C=CCOc1cccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c1 8315616 YMCQFJHUQZZAOZ-MHWRWJLKSA-N 311.768 4.398 30 40 DIEB Cc1ccc(SCC(=O)Nc2cc(Cl)ccc2C#N)cc1 11400417 ZLIRZPKEEQCYLW-UHFFFAOYSA-N 316.813 4.251 30 40 DIEB C/C(=N\OCCOc1ccccc1)[C@@H]1C[C@@H]1c1ccc(F)cc1 12350904 HPJNVMVOTIKLBE-JKMYOGEHSA-N 313.372 4.401 30 40 DIEB Cc1ccc(CSc2nsc(/C=C/N(C)C)c2C#N)cc1 52525246 YQTWLZPVQVBFFK-CMDGGOBGSA-N 315.467 4.148 30 40 DIEB Oc1cccc2c1CC/C2=N/Nc1ccccc1C(F)(F)F 71889253 QHLNSDFAOPLDIY-MOSHPQCFSA-N 306.287 4.173 30 40 DIEB Cc1ccc2c(c1)/C(=N/Nc1cc(Cl)cc(Cl)c1)C(=O)N2 223722724 XMMKQOIAUVPTEA-UHFFFAOYSA-N 320.179 4.070 30 40 DIEB C=CCOc1cccc(NC(=S)NC2(CC)CCCC2)c1 225868710 ZSJWYIGXDBQJLP-UHFFFAOYSA-N 304.459 4.261 30 40 DIEB C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@]3(C)[C@H](CC[C@]3(C)O)[C@@H]12 263605459 PTQMMNYJKCSPET-WOPIXSAKSA-N 302.458 4.125 30 40 DIEB CCCCCCCCNC(=O)C(=O)Nc1c(C)cc(C)cc1C 408709637 VUXRRFBHHNOSGW-UHFFFAOYSA-N 318.461 4.027 30 40 DIEB CC1(C)CC(=O)C(=NNc2ccc(-c3ccccc3)cc2)C(=O)C1 351349 MLOFCFMKIBGBRP-UHFFFAOYSA-N 320.392 4.080 30 40 DIEB CN(CC[C@@](C#N)(CCC#N)c1ccccc1)Cc1ccccc1 1870401 PFGSRWKMSQVMCU-OAQYLSRUSA-N 317.436 4.274 30 40 DIEB O=C(ON=C(Cc1ccccc1)c1ccccc1)c1ccccc1 4273499 DZPXNVNSHUXZGC-UHFFFAOYSA-N 315.372 4.490 30 40 DIEB biogenic CC(/C=N/NC(=S)Nc1ccccc1F)=C\c1ccccc1 6298515 MFMBYAIWNLTBQE-SZFRVYISSA-N 313.401 4.201 30 40 DIEB O=C1C[C@@H](c2ccccc2F)CC2=C1C=Nc1ccccc1N2 17031296 QRQITFRTTQZLFM-LBPRGKRZSA-N 306.340 4.354 30 40 DIEB Cc1cccc(C(=O)/C=C\c2cc(Br)ccc2O)c1 33378730 BEAVHQAFIPRDPS-ALCCZGGFSA-N 317.182 4.359 30 40 DIEB C=CCN(Cc1ccccc1)Cc1csc([C@@H](C)OC)n1 72310594 ZJDYVTVSMYQHPK-CQSZACIVSA-N 302.443 4.039 30 40 DIEB CCOc1cc2c(cc1/C=N\c1ccc(F)c(Cl)c1)OCO2 409109171 ZCCSNVJCLGOGDE-UWVJOHFNSA-N 321.735 4.357 30 40 DIEB Cc1ccc(F)cc1C(=O)C(F)(F)C(F)(F)C(F)(F)F 575357625 UJMPFEDMJXVXLR-UHFFFAOYSA-N 306.152 4.150 30 40 DIEB N#CC1(c2ccccc2)CCN(Cc2csc(C3CC3)n2)CC1 1888906420 NBUQMBVCANEJQY-UHFFFAOYSA-N 323.465 4.078 30 40 DIEB COC(=O)c1ccccc1-c1ccc(/C=N/Nc2ccccc2)o1 6180088 IHFFCIMIGFLXRJ-DEDYPNTBSA-N 320.348 4.179 30 40 DIEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(F)cc3)S2)cc1 18060584 MYSBUFWSBKGNGJ-GDNBJRDFSA-N 312.369 4.026 30 40 DIEB CC(CNc1ncccc1C#N)(c1ccccc1)c1ccccc1 40004993 OZFMEDCNVIWLLX-UHFFFAOYSA-N 313.404 4.371 30 40 DIEB N#Cc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 71761878 ZROQZBODHJKRLX-UHFFFAOYSA-N 321.327 4.386 30 40 DIEB N#Cc1cccc(CNc2ccc(F)c(Br)c2)c1 95407795 ZDUPAQRJPBPZNN-UHFFFAOYSA-N 305.150 4.072 30 40 DIEB COc1ccc(-c2c(-c3ccccc3)cnc(N)c2C#N)c(C)c1 408976644 BMHIYSAMCCIOLW-UHFFFAOYSA-N 315.376 4.187 30 40 DIEB Cc1ccc(C[C@@H](C#N)Sc2ncnc3sccc23)cc1 9154068 XIBNBJUGENQFFH-ZDUSSCGKSA-N 311.435 4.227 30 40 DIEB N#Cc1ccc(CO/N=C/c2ccccc2C(F)(F)F)c(F)c1 10854208 GEPUQKKGPOALPA-LSFURLLWSA-N 322.261 4.267 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1C/C(=N\O)C2=O 12880008 KGLKVWLSEPPSBO-OZDCXDRBSA-N 301.430 4.349 30 40 DIEB biogenic O=[N+]([O-])c1ccc(N/N=C\c2ccc(Cl)c(Cl)c2)cc1 34798305 SIYKAHUQDROYHO-PXNMLYILSA-N 310.140 4.348 30 40 DIEB CCO[C@@H](C)c1nc(CNc2ccc(Cl)c(C#N)c2)cs1 86190657 DMPQBEKSTWRHQT-JTQLQIEISA-N 321.833 4.378 30 40 DIEB COc1ccc(N/C=C2\Oc3ccc4ccccc4c3C2=O)cc1 100559801 DOEYVACIBYRJMR-PDGQHHTCSA-N 317.344 4.377 30 40 DIEB CC[C@H](C)OC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F 1565661197 DQCRGGSCECRALR-LURJTMIESA-N 314.197 4.161 30 40 DIEB COc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O 5195077 GTZGZDWLOYUMLU-NVNXTCNLSA-N 304.704 4.104 30 40 DIEB N#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)cc1 8262986 SNRYXDDVELNGIR-QGZVFWFLSA-N 310.784 4.093 30 40 DIEB C[C@@H](NCc1cccc(C#N)c1)c1cccc(C(F)(F)F)c1 11035869 MNLAQDCDJFHWIV-GFCCVEGCSA-N 304.315 4.428 30 40 DIEB CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(c2ccccc2)O1 16756380 TZRVNQSJOOCOAT-UHFFFAOYSA-N 314.340 4.337 30 40 DIEB C[C@H](C#N)CSc1ccccc1NC(=O)C[C@H]1C=CCC1 65453459 WSNDPQHUGGIPIZ-KGLIPLIRSA-N 300.427 4.233 30 40 DIEB COc1ccnc(N/N=C(\C)c2ccc(-c3cccs3)cc2)n1 98054610 IYZFHCIOZCFTGM-UDWIEESQSA-N 324.409 4.050 30 40 DIEB CCOC(=O)[C@@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)CC(C)C 100366673 KXRHQFNWRQVVOL-DAHGDQLYSA-N 306.446 4.163 30 40 DIEB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=O)C=Cc1ccccc1 2049241048 SODPQZYHRWLODB-HHXXYDBFSA-N 314.425 4.273 30 40 DIEB O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCC3)n2)cc1 192778 DVNGUIAUHYPPNY-UHFFFAOYSA-N 302.359 4.060 30 40 DIEB CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 968234 YLFRRPUBVUAHSR-FHZOWUJFSA-N 314.469 4.435 30 40 DIEB biogenic Cc1ccc(NC=C2C(=O)CC(c3ccc(C)cc3)CC2=O)cc1 2449285 JRELFODHLXQQEC-UHFFFAOYSA-N 319.404 4.315 30 40 DIEB Cc1nc2scc(C)n2c1/C=N/Nc1ccc(Cl)cc1 5072202 XIESHAWTQPCARM-FRKPEAEDSA-N 304.806 4.112 30 40 DIEB CC[C@@H](C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 100037234 RIDIMSPDBDWFDY-SCSAIBSYSA-N 320.151 4.001 30 40 DIEB CCN1/C(=C2\C(=O)c3ccccc3N2C)C=Cc2ccccc21 102123084 APLRECMWNTUQNW-VHEBQXMUSA-N 302.377 4.084 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1cc(C)cc(C)c1 408740464 KWBUSNNQODJSRT-TYJAPOHBSA-N 305.381 4.045 30 40 DIEB COc1ccc(C(=O)/C=C/Nc2cc(Cl)ccc2OC)cc1 409056891 FDHXDUXQUVSDJV-MDZDMXLPSA-N 317.772 4.166 30 40 DIEB CSc1ccc(C#N)cc1NC(=O)c1cccc(Cl)c1 1383065 AYBUIDFLNONILH-UHFFFAOYSA-N 302.786 4.186 30 40 DIEB COc1cc(C#N)ccc1OCCSc1ccc(Cl)cc1 7186771 JRDPZJGIUAJENB-UHFFFAOYSA-N 319.813 4.391 30 40 DIEB N#C/N=C(/Nc1cccc(F)c1)SCc1cccc(F)c1 13597892 UMJADEHZELTLFJ-UHFFFAOYSA-N 303.337 4.147 30 40 DIEB aggregator N#C[C@H](C(=O)c1sccc1-c1ccc(F)cc1)c1ccccn1 58265631 QUDMKCPOHHYJIU-HNNXBMFYSA-N 322.364 4.439 30 40 DIEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)C(Br)=C2Br 100363438 RISAXLJIPFJKRX-KGFZYKRKSA-N 322.040 4.013 30 40 DIEB C=CCn1c(C)cs/c1=N/c1cccc(Br)c1 102941081 UOWFXMAQUZQNHW-FYWRMAATSA-N 309.232 4.039 30 40 DIEB Cc1ccc2nc([C@H]3CCCN3Cc3cccc(C#N)c3)[nH]c2c1 589162764 LYQLGYBVESHJEE-LJQANCHMSA-N 316.408 4.080 30 40 DIEB Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1C 514055 JHPCSRBBCYQHKS-UHFFFAOYSA-N 310.422 4.368 30 40 DIEB C=CCNC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12 2086209 UXTPZSFVDVOZKR-UHFFFAOYSA-N 302.377 4.126 30 40 DIEB COc1cc(/C=C/C(=O)c2ccc(Cl)s2)cc(OC)c1O 7741669 CSRPVUUISQIDMM-ONEGZZNKSA-N 324.785 4.020 30 40 DIEB O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2 44842677 ZFIXTKQSSJERQY-AATRIKPKSA-N 319.719 4.016 30 40 DIEB CCCC(=O)Nc1ccc(Cl)c2nc(NN=C(C)C)sc12 72229820 BVGPAHZKKBFEFL-UHFFFAOYSA-N 324.837 4.496 30 40 DIEB CCN(CC)CC#CCO[C@H](C)n1cccc1-c1ccccc1 5591563 XNKSJPUMHUHYJT-GOSISDBHSA-N 310.441 4.035 30 40 DIEB C=CCc1cc(C(=O)N2c3ccccc3C[C@@H]2C)ccc1OC 13613450 ZWDXCRBMLVKLMK-AWEZNQCLSA-N 307.393 4.015 30 40 DIEB CCN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 21722455 YRXRUXKVEMEWPI-IBGZPJMESA-N 308.381 4.280 30 40 DIEB N#Cc1ccc(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 58177778 QRXCDMKHPQOCOG-UHFFFAOYSA-N 307.334 4.257 30 40 DIEB Cn1c(-c2ccc(Cl)cc2)cnc1NCc1ccc(C#N)cc1 819084 ZIEYTMSQJSWWAF-UHFFFAOYSA-N 322.799 4.224 30 40 DIEB C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc2ccccc2c1 5494712 YJIVVRNOGRVUFP-DEDYPNTBSA-N 304.349 4.374 30 40 DIEB COc1cccc(/C=N/CCCC/N=C/c2cccc(OC)c2)c1 6794017 SSPNKXIRNJTWIJ-YHARCJFQSA-N 324.424 4.022 30 40 DIEB C=C(C)COc1ccc2c(c1)O/C(=C\c1ccccc1OC)C2=O 12860765 UBRIZTFSKITORB-GRSHGNNSSA-N 322.360 4.266 30 40 DIEB biogenic COc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1OC 12899276 WHQKFHYEADSDIL-VQHVLOKHSA-N 307.349 4.081 30 40 DIEB biogenic CCOc1cc(C=O)cc(Cl)c1OCc1ccc(C#N)cc1 15423249 FFSVHFFTCRPNRG-UHFFFAOYSA-N 315.756 4.002 30 40 DIEB CC[C@@H](C)Oc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cc1 16610480 GKRJFXQKONGZJM-FDIDITGRSA-N 313.357 4.218 30 40 DIEB CC[P@@+](CCC(=O)O)(Cc1cccc(C)c1)c1ccccc1 33767407 OOJQNNQFYXHBRO-JOCHJYFZSA-O 315.373 4.333 30 40 DIEB Oc1ccc(Cc2ccccc2)cc1/C=N/c1ccccc1O 67341092 JRXOPLFCPZIHPR-KGENOOAVSA-N 303.361 4.439 30 40 DIEB CCOC(=O)c1cccc(/N=C\c2ccc3ccccc3c2O)c1 100248449 WYZNRWOBYIRCCK-BKUYFWCQSA-N 319.360 4.473 30 40 DIEB C=CCOC(=O)c1ccc(-c2cc3ccccc3oc2=O)c(C)c1 216935287 DGMZAPYHRSHBLR-UHFFFAOYSA-N 320.344 4.111 30 40 DIEB CCCCCn1c(C#N)cc(N)c1Cc1cccc(Cl)c1 225852984 FOFVYFBIGILQBM-UHFFFAOYSA-N 301.821 4.376 30 40 DIEB COc1ccc(OC)c(N=Cc2c(O)ccc3ccccc23)c1 260840653 SSRBCJKWTKJNPT-UHFFFAOYSA-N 307.349 4.313 30 40 DIEB C=CCN1C(=O)S/C(=C/c2ccc(O[C@H](C)CC)cc2)C1=O 409104529 JLHIEMAPOQCCPF-PKVLTRFUSA-N 317.410 4.086 30 40 DIEB CC(=O)N(/C=C1/Sc2ccccc2C1=O)c1ccc(C)cc1 284077 HLCJQHJRLMFUMN-GZTJUZNOSA-N 309.390 4.178 30 40 DIEB Cc1cc(/C=N/c2ccc3c(c2)OCO3)ccc1N1CCCC1 561168 HZOAAGOSUNTWLB-UDWIEESQSA-N 308.381 4.075 30 40 DIEB C=Cc1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1 1768364 QSMKMXGOKLEQBP-UHFFFAOYSA-N 300.381 4.167 30 40 DIEB C=CCn1c(SCc2ccccc2C#N)nc2ccccc21 5114254 KCDPEXMTMUZMST-UHFFFAOYSA-N 305.406 4.386 30 40 DIEB CC(C)C1=CC2=C[C@H](O)[C@@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O 5962494 QEAIMIKGLGBTSA-BOUXLOLZSA-N 316.441 4.097 30 40 DIEB biogenic,in-vitro CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)n2)cc1 19879646 VWTRJDYGQHVIKW-UHFFFAOYSA-N 315.376 4.268 30 40 DIEB CC(C)(C)OC(=O)N1CCC(C#N)(c2cccc(Cl)c2)CC1 79026886 ZQSUUNQAAQFFOC-UHFFFAOYSA-N 320.820 4.132 30 40 DIEB COc1ccc(/N=C/c2ccc3ccccc3c2O)c(OC)c1 100248585 WRXWTVIYOJTBSI-UDWIEESQSA-N 307.349 4.313 30 40 DIEB CC(C)c1ccc(C=Nn2c(S)nnc2-c2ccccc2)cc1 253616947 BHSPDYJZXWFFIB-UHFFFAOYSA-N 322.437 4.239 30 40 DIEB Cc1c(C(=O)C(F)(F)C(F)(F)F)cccc1C(F)(F)F 575242722 FALJVVQVNJRGFW-UHFFFAOYSA-N 306.152 4.394 30 40 DIEB C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC 4170091 HHJKETUVRUEPLL-UHFFFAOYSA-N 304.397 4.218 30 40 DIEB C=C(C)COc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O 5163711 PMFNPRASYVLYCN-NVMNQCDNSA-N 310.324 4.397 30 40 DIEB biogenic C/C(=N/Nc1cncc(Cl)n1)c1ccc2c3c(cccc13)CC2 5369811 NSJKUQAXPPUJEK-JJFYIABZSA-N 322.799 4.218 30 40 DIEB Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1C 35644131 ZRLLKNNUGHCVFY-LFIBNONCSA-N 308.406 4.195 30 40 DIEB Cc1ccccc1-n1cccc1/C=N/OCc1ccccc1C#N 408597110 WAQKCLVZMPBFOK-HYARGMPZSA-N 315.376 4.208 30 40 DIEB COc1ccc(C(=O)/C=C/Oc2cccc3cccnc23)cc1 16216128 ZVVJMPUTIZYSOY-ACCUITESSA-N 305.333 4.019 30 40 DIEB C=CCSc1nc(-c2ccccc2)c2c(c1C(N)=O)CCCC2 95117547 BDWHIPIGGRCFOA-UHFFFAOYSA-N 324.449 4.004 30 40 DIEB O/N=C1C(=C\c2ccccc2)\CCC[C@@H]\1[C@H](NO)c1ccccc1 102959458 ZRUMPUDVEPDHPW-ONBVZIEHSA-N 322.408 4.420 30 40 DIEB COc1ccc2c(c1)-c1nc(/N=C/c3ccco3)sc1CC2 408723502 VUKLIKXKSYENLP-VCHYOVAHSA-N 310.378 4.261 30 40 DIEB C=CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1 409013378 NDXHZYQDEJSMEU-YGRGUWMTSA-N 317.410 4.086 30 40 DIEB CCCC[C@]1(C(=O)OCC)O[C@@H]1c1ccc(OC(C)C)cc1 2297942 QDNMPGDWRPAEKP-AEFFLSMTSA-N 306.402 4.037 30 40 DIEB Cc1ccc(/N=C2/NC(=O)/C(=C\C=C\c3ccco3)S2)cc1 5376737 HCPCIRNFKBCMNK-XEXQVEHGSA-N 310.378 4.036 30 40 DIEB N#Cc1ccccc1Oc1nc(C(F)(F)F)nc2ccccc12 8392669 HXXHBYMCMSWVDC-UHFFFAOYSA-N 315.254 4.313 30 40 DIEB N#Cc1ccc(OCCCNc2cc(Cl)ccc2F)cc1 59799608 QIFVKKQCJIHASZ-UHFFFAOYSA-N 304.752 4.232 30 40 DIEB N#Cc1nc(C23CC4CC(CC(C4)C2)C3)oc1N1CCCCC1 72238616 PLNHDASNENZRGI-UHFFFAOYSA-N 311.429 4.004 30 40 DIEB CCCCCCCCN1CCc2c(C)nc3cc(C)nn3c21 95691631 KMTXJRBRSJYSGH-UHFFFAOYSA-N 300.450 4.069 30 40 DIEB COC(=O)c1cccc(/N=C\c2ccc(N3CCCC3)cc2C)c1 408960490 MFWVPYYTTBGUCI-STZFKDTASA-N 322.408 4.132 30 40 DIEB CC1=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O)[C@@H]3CC[C@@H]2CC1=O 1482180 GYBGISLVORKLBN-KWTCDADXSA-N 302.458 4.125 30 40 DIEB CCOP(=O)(OCC)[C@H](/N=C/c1ccccc1)C(F)(F)F 2345337 XMQFBXHNFMDJSJ-VAKHEIKFSA-N 323.251 4.260 30 40 DIEB O=C(Nc1cccc2ccccc12)O/N=C/c1ccccc1O 5949127 HEIADKBSSRCROB-XDHOZWIPSA-N 306.321 4.128 30 40 DIEB CCCCCCCCCCCC(=O)C1=C(O)CC[C@H](O)C1=O 73242208 NLHWOBKQPQYJKY-INIZCTEOSA-N 310.434 4.012 30 40 DIEB N#Cc1cc(N)c(Sc2ccccc2)n1Cc1ccccc1F 225887998 YECUIBGNXKDPKU-UHFFFAOYSA-N 323.396 4.281 30 40 DIEB O=[N+]([O-])c1cc(/C=N\Nc2ccccc2)c(Cl)cc1Cl 409208426 FWXDSWKQFGSCER-PXNMLYILSA-N 310.140 4.348 30 40 DIEB CCc1ccc([C@@H](NC(=O)c2ccc(C#N)cc2)C(C)C)cc1 6789911 GXRASBRFWMOEQA-IBGZPJMESA-N 306.409 4.248 30 40 DIEB N#CCCCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 7790470 COVSVYRLKQJURF-UHFFFAOYSA-N 323.425 4.157 30 40 DIEB C[C@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N/O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 13408809 VHLNMRCAXRWHOK-AULWQOETSA-N 305.462 4.220 30 40 DIEB O=C1Nc2ccccc2/C1=N/c1cc(C(F)(F)F)ccc1Cl 13902725 WQUDWTVSMCFWSS-UHFFFAOYSA-N 324.689 4.432 30 40 DIEB CCCCCc1c(N)cc(C#N)n1CCOc1ccc(C)cc1 225861643 BBWOZLVGTFLRQN-UHFFFAOYSA-N 311.429 4.062 30 40 DIEB CC/N=C1/S/C(=C/c2ccc(C(C)(C)C)cc2)C(=O)N1CC 408928642 CTYJIEJGBYSPQY-YKTCQIRHSA-N 316.470 4.296 30 40 DIEB N#Cc1nc2c(s1)c(-c1ccccc1)nn2-c1ccccc1 3844497 YGSRXRMNGGGWEE-UHFFFAOYSA-N 302.362 4.021 30 40 DIEB biogenic COc1ccc(/C=N/N(C)c2nc(-c3ccccc3)cs2)cc1 4811902 PUDOVNOYRYTJSP-XDHOZWIPSA-N 323.421 4.289 30 40 DIEB Fc1c(F)c(F)c(N/N=C(\Cl)c2ccccc2)c(F)c1F 5368816 QUDXRTIJIYLHSO-BKUYFWCQSA-N 320.648 4.395 30 40 DIEB O=C1C=C(Nc2nc3ccccc3[nH]2)C[C@H](c2cccs2)C1 8018530 AFPCLVQGYNKPOE-NSHDSACASA-N 309.394 4.067 30 40 DIEB COc1cc([C@@H](C)NCc2cccc(C#N)c2)ccc1OC(C)C 30632431 YCRVZGLSLGLGQP-OAHLLOKOSA-N 324.424 4.205 30 40 DIEB O=C1/C(=C/c2cc(Cl)cc(Cl)c2)Oc2cc(O)ccc21 72238409 VCVYJWWOLXWSPX-RZNTYIFUSA-N 307.132 4.315 30 40 DIEB CCCCCCCCCNC(=O)C(=O)Nc1cc(C)cc(C)c1 103754083 KXMUUZADIROGQL-UHFFFAOYSA-N 318.461 4.109 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 118933836 RXXBBHGCAXVBES-NTSZXJHNSA-N 318.457 4.155 30 40 DIEB CCC(=O)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 1083809135 KMLGQRBHZVLFJL-UHFFFAOYSA-N 320.151 4.003 30 40 DIEB Cc1ccc(/C=C2/COC/C(=C\c3ccc(C)cc3)C2=O)cc1 16955560 ATYNPNUVLVKRFM-UHWBUFEVSA-N 304.389 4.370 30 40 DIEB O/C(=N\c1cccc(OC[C@H]2CCCO2)c1)C1CCCCC1 31264487 JDJDRSWWKUUYCR-QGZVFWFLSA-N 303.402 4.413 30 40 DIEB COc1ccc2[nH]c(S[C@H]3CCCCCC/C3=N/O)nc2c1 100965066 IZWHIWYRCACJSN-CCNLRRDASA-N 319.430 4.217 30 40 DIEB Cc1ccc([C@H](C)NC(=S)Nc2ccc(CC#N)cc2)c(C)c1 225475731 MWPHRBSHZBZLSC-HNNXBMFYSA-N 323.465 4.417 30 40 DIEB COc1cc(N2CCCC2)c(OC)cc1/C=N\c1ccccc1C 409099749 LJMNAQARMKYVIA-STZFKDTASA-N 324.424 4.363 30 40 DIEB O=C(O)c1ccc(C(F)(F)F)c(C(F)(F)C(F)(F)F)c1 642887041 GJSFPWVNPGVAKU-UHFFFAOYSA-N 308.124 4.058 30 40 DIEB Cc1cccc(/C=N/c2ccc(NC(=O)c3ccco3)cc2)c1O 5548807 MPWIVXNPAREJLH-UDWIEESQSA-N 320.348 4.297 30 40 DIEB C=CC[C@]1(O)C[C@H](c2ccco2)N[C@H](c2ccco2)[C@@H]1CCC 13110720 HAJGRIJELRSGMX-QXGSTGNESA-N 315.413 4.372 30 40 DIEB O=C(C[C@@H]1C=CCC1)Nc1cccc(C#Cc2cccs2)c1 22528542 PJEZMUQPDQNWNN-OAHLLOKOSA-N 307.418 4.443 30 40 DIEB CC[C@@H](C)Oc1ccc(NC(=O)C2(C)CCCC2)c(C#N)c1 225788255 KVMVQWPCTYYMQE-CYBMUJFWSA-N 300.402 4.254 30 40 DIEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1c(F)cccc1Cl 408977022 CDPISNBKFYQMKB-UHFFFAOYSA-N 323.758 4.662 30 40 DIEB C[C@H]1C[C@H](C)CN(c2oc(/C=C/c3cccs3)nc2C#N)C1 8535502 JEFYNVXXWVNDPR-AAAGKOELSA-N 313.426 4.260 30 40 DIEB FC(F)(F)c1cccc(/C=N\Nc2nc3ccccc3o2)c1 31939379 HSTJLXPEVRUMNA-OCKHKDLRSA-N 305.259 4.293 30 40 DIEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/N/C(S)=N/Cc1ccccc1 103731402 QTKJVQPHWAWXHW-AHQHQLSQSA-N 313.470 4.040 30 40 DIEB CC1(C)CC(=O)c2c(nc(S)c(C#N)c2-c2ccccc2)C1 288899 YHSKXTJCSCPFBN-UHFFFAOYSA-N 308.406 4.064 30 40 DIEB N#CCc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 18145477 SBQUTYSPFGOJLL-UHFFFAOYSA-N 301.802 4.215 30 40 DIEB CN(CCC#N)c1ccc(CNCC(C)(C)c2ccccc2)cc1 97287773 CLLKPCJXZJZTTB-UHFFFAOYSA-N 321.468 4.104 30 40 DIEB C(=N/N1CCCCCC1)\c1cccc(OCc2ccccc2)c1 1730493 HDTQMBGLYSPLRW-LTGZKZEYSA-N 308.425 4.476 30 40 DIEB Clc1ccc(/C=N/Nc2nc3ccccc3nc2Cl)cc1 4419358 QDTLDWCOQYASGC-GIJQJNRQSA-N 317.179 4.383 30 40 DIEB CC1(C)CCc2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3)c2O1 28975484 SEDVPKQZRCGYNR-WEVVVXLNSA-N 324.376 4.098 30 40 DIEB biogenic COc1ccc(/C=C2/C(=O)c3c(O)ccc(C)c3[C@H]2C)cc1OC 96939844 PWWRMMAYULNHBG-IGVUGNCQSA-N 324.376 4.101 30 40 DIEB Cc1cc(/C=N/c2ccc(C#N)cc2)c(C)n1-c1ccccn1 409242139 MQCCCSZZODZZHG-LPYMAVHISA-N 300.365 4.111 30 40 DIEB O=C1/C(=C\c2ccc(O)cc2)CCC/C1=C\c1ccc(O)cc1 289133 MGXGEFQCJBBKND-RFTYBOQRSA-N 306.361 4.318 30 40 DIEB Oc1ccc2ccccc2c1/C=N/C1=NN(c2ccccc2)CC1 4857229 TVHWZXQOPRONJO-KGENOOAVSA-N 315.376 4.188 30 40 DIEB C/C=C(C)\C=N/Nc1nnc(N/N=C\C(C)=C/C)c2ccccc12 31669985 VTZJNVBINZKWIB-JMAVQNETSA-N 322.416 4.358 30 40 DIEB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C(=O)/C=C\c1ccccc1 36610872 SODPQZYHRWLODB-XILHVUHGSA-N 314.425 4.273 30 40 DIEB CN1/C(=C\C(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21 100562468 FOVXEPVBWNQVPT-PDGQHHTCSA-N 322.364 4.089 30 40 DIEB CCOc1ccc(Cl)cc1/C=N/c1ccc(C(=O)O)cc1C 409106375 RQCHFCZGADNINE-VXLYETTFSA-N 317.772 4.496 30 40 DIEB C=C(Br)Cc1cc(F)c(Br)c(F)c1 952958841 ZRPUKFBYOVHGAE-UHFFFAOYSA-N 311.951 4.178 30 40 DIEB CCCCCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1 3151022 ZHJCYIYHOOGPQR-UHFFFAOYSA-N 306.406 4.465 30 40 DIEB Cc1nnc(Nc2cccc(OC3CCCC3)c2)c(C#N)c1C 29529727 UNXWKMNIQDLAKR-UHFFFAOYSA-N 308.385 4.030 30 40 DIEB CCCCCOc1ccc(/C=N\Nc2nc(C)cs2)cc1 30831067 FVXRJLIPWJSFMA-BOPFTXTBSA-N 303.431 4.467 30 40 DIEB Cc1ccccc1Oc1c(N)cc(C#N)n1Cc1ccccc1 225879381 SSZRLAJFBVQWEB-UHFFFAOYSA-N 303.365 4.091 30 40 DIEB C#CCOc1ccc2ccccc2c1/C=N/Nc1ccccc1 408820763 ZVDWDIVRLJWZBL-RCCKNPSSSA-N 300.361 4.298 30 40 DIEB CCOc1ccc(Cl)cc1/C=N\c1cccc(C(=O)OC)c1 409095229 HBDFLDXRFOZEQG-ODLFYWEKSA-N 317.772 4.276 30 40 DIEB C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@@H]2[C@@](C)(CO)CCC[C@]12C 3978567 IERFAZQCIAZODG-OMQSBVIBSA-N 306.490 4.475 30 40 DIEB in-vitro O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(Cl)s1 5128664 UBYNKNXDVOLRCS-HNQUOIGGSA-N 306.770 4.069 30 40 DIEB C=CCOc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1 10119018 QSKPHHUZIVKEQG-DEDYPNTBSA-N 300.789 4.029 30 40 DIEB Cn1c(/C=N/c2cccc(Br)c2)nc2ccccc21 12436897 PXABZMCQLZAXHN-LICLKQGHSA-N 314.186 4.086 30 40 DIEB FC(F)(F)c1cccc(/C=N/NC(=S)Nc2ccccc2)c1 14017322 CQSDFCFNXROSOV-VXLYETTFSA-N 323.343 4.026 30 40 DIEB CC/C(=N\Nc1cccc2cccnc12)c1ccc(OC)cc1 15188198 AOFOCZHYZOVWMZ-HEHNFIMWSA-N 305.381 4.470 30 40 DIEB CC(C)(C)CC(=O)Nc1ccc(Oc2ccc(CC#N)cc2)nc1 32915455 ISTOYVSVHLFSTH-UHFFFAOYSA-N 323.396 4.315 30 40 DIEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(c1)OCO2 102909255 RLFCTBSMTWGMNX-UBKPWBPPSA-N 310.136 4.178 30 40 DIEB N#Cc1ccc(-c2csc(NC(=O)c3cccc(F)c3)n2)cc1 4072670 BGOKLRXAZQYANL-UHFFFAOYSA-N 323.352 4.073 30 40 DIEB COc1ccc2c(c1)CC[C@H]1C2=CC(=O)C[C@@H]1c1ccccc1 4293004 DIXQISWGQZORSL-WOJBJXKFSA-N 304.389 4.398 30 40 DIEB biogenic COc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(C#N)cc1)N2 4623687 BGBZOKOFRIRTMX-HLIPFELVSA-N 302.377 4.393 30 40 DIEB N/N=C(\c1ccccc1)[C@@H](Nc1ccccc1)c1ccccc1 4830691 GENRSUNZVRLXIE-YFJJEWJYSA-N 301.393 4.203 30 40 DIEB Brc1ccc2[nH]cc(/C=N\N3CCCCCC3)c2c1 17354371 CDCSNOYDGKIASW-WQRHYEAKSA-N 320.234 4.140 30 40 DIEB N#C[C@@H](C(=O)CCc1cccc(Cl)c1Cl)c1ccccn1 49458268 JTMQPVBWSPREJV-GFCCVEGCSA-N 319.191 4.197 30 40 DIEB COC(=O)c1ccccc1/N=C\c1ccc(N2CCCC2)cc1C 408960286 KSAPMULXGAAPPG-STZFKDTASA-N 322.408 4.132 30 40 DIEB CSc1nc2c(c(-c3ccccc3)c1C#N)C(=O)CC(C)(C)C2 3166376 MCVCGMGMPUPGMH-UHFFFAOYSA-N 322.433 4.497 30 40 DIEB CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]1(O)CCc1ccoc1 5064232 XDYGCIOWNPNVIH-RLLQIKCJSA-N 316.441 4.305 30 40 DIEB biogenic,in-vitro C=CCc1cc(C(=O)N[C@H](CC)c2ccccc2)ccc1OC 20458144 XFTJBCKTPMMWEK-GOSISDBHSA-N 309.409 4.305 30 40 DIEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(N2CCCC2)cc1 197811636 YLTWRUBWHCDVJE-CPNJWEJPSA-N 309.369 4.254 30 40 DIEB C=CCOC(=O)c1ccc(-c2ccc(Br)cc2C)o1 216768253 LKRCIHFGLRCDPL-UHFFFAOYSA-N 321.170 4.360 30 40 DIEB Cc1ccc(C)c(Oc2c(N)cc(C#N)n2Cc2ccccc2)c1 225885168 NOJPUAORQDQBPS-UHFFFAOYSA-N 317.392 4.399 30 40 DIEB COc1ccc([C@@H]2CC=C(B3O[C@H](C)C(C)(C)O3)CC2)cc1 585672804 DPNZVRSKBXXDHU-ZIAGYGMSSA-N 300.207 4.130 30 40 DIEB CCN1CCN(c2ccc(/N=C/C=C/c3ccccc3)cc2)CC1 3036785 HCOZPIICQLWJRV-HSRIELGNSA-N 319.452 4.244 30 40 DIEB O=[N+]([O-])c1ccc(/C(=N\O)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 4091610 QACJJSJDZRHUJF-SWTLQDTFSA-N 316.744 4.230 30 40 DIEB COc1cccc(/C=N/Nc2cc(C)c3ccccc3n2)c1OC 4869564 HDGXAPPKKIMROK-UDWIEESQSA-N 321.380 4.006 30 40 DIEB CCCC[C@@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366680 KPPPEIDHPGRPFO-KDWLAHHESA-N 306.446 4.308 30 40 DIEB Cc1cc([N+](=O)[O-])ccc1/N=C\c1cc([N+](=O)[O-])ccc1Cl 409099266 PTSHEPKXWFGVMY-PXNMLYILSA-N 319.704 4.215 30 40 DIEB O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(F)cc1 340665 POOZGCGDINGRLY-UHFFFAOYSA-N 321.395 4.462 30 40 DIEB C[C@@H](C#N)OC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 3419524 FIKCCKKMWRJEHQ-NSHDSACASA-N 319.282 4.441 30 40 DIEB C(#Cc1ccccc1)C[N+]1(CCOc2ccccc2)CCCCC1 5003964 MHRHRQLVDIEIAW-UHFFFAOYSA-N 320.456 4.118 30 40 DIEB Cc1ccc(-n2c(C)cc(/C=N/Nc3ccccn3)c2C)cc1 5694469 BNWLUWIACFMDSK-FYJGNVAPSA-N 304.397 4.244 30 40 DIEB C=CCc1cc(C(=O)NCc2ccc(Cl)cc2)ccc1OC 14400669 OOBNRBHHUFROBY-UHFFFAOYSA-N 315.800 4.007 30 40 DIEB COc1cccc2c(Nc3cc(C)cc(C)c3)c(C#N)cnc12 16841274 NDIPGEALBMACBK-UHFFFAOYSA-N 303.365 4.476 30 40 DIEB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)c1ccc(C#N)cc1 32753918 XBCDBIIVFSHATH-ZDUSSCGKSA-N 304.349 4.138 30 40 DIEB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC(=O)O[C@H]1O 96023713 KJUPGEKTXQYTSU-LKEKRHCZSA-N 316.441 4.143 30 40 DIEB biogenic Cn1nc(C(F)(F)F)c(C=Nc2ccc(Cl)cc2)c1Cl 263631819 YCYAOOQESBNWCW-UHFFFAOYSA-N 322.117 4.496 30 40 DIEB C=CCc1cc(CO)cc(OC)c1OCc1ccc(Cl)cc1 409119054 RDRBSSUKMKZSGW-UHFFFAOYSA-N 318.800 4.148 30 40 DIEB Cc1cc(OC(F)F)ccc1N/C(S)=N/C1CCCC1 6963850 ASCLXFVULTWPEG-UHFFFAOYSA-N 300.374 4.237 30 40 DIEB N#Cc1ccc(CNc2cccc(Br)c2)c(F)c1 20051830 ZVJOUCQFKXWCRF-UHFFFAOYSA-N 305.150 4.072 30 40 DIEB CCCCO[C@@H](C)OCCC(F)(F)C(F)(F)C(F)(F)F 1772820736 GTBGNZACNBHSBY-MRVPVSSYSA-N 314.241 4.389 30 40 DIEB CCN(CC)c1ccc(/C=N/c2ccc(NC(C)=O)cc2)cc1 60381 UTBRPKFRGWCWPP-XSFVSMFZSA-N 309.413 4.242 30 40 DIEB CC1(C)Cc2c(C#N)c(Cl)nc(-c3ccco3)c2CS1 500307 WBENXEABTRHTHB-UHFFFAOYSA-N 304.802 4.435 30 40 DIEB N#Cc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1 3307268 QYJFUSSRNMRBAG-UHFFFAOYSA-N 312.372 4.401 30 40 DIEB C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc2ccccc2c1 6151833 SZHROCXMAAUUPL-AWEZNQCLSA-N 300.361 4.202 30 40 DIEB CC(=O)c1sc(N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)nc1C 13563207 JBCYEYAVFXOGBX-XXZRYNLFSA-N 305.447 4.268 30 40 DIEB CCCCCCCCCCCC(=O)C1=C(O)CC[C@@H](O)C1=O 73242209 NLHWOBKQPQYJKY-MRXNPFEDSA-N 310.434 4.012 30 40 DIEB N#Cc1cn(-c2ccc(Br)cc2F)c2ccccc12 95915742 ZLUDDPJZZNINKB-UHFFFAOYSA-N 315.145 4.404 30 40 DIEB C=CCNC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccc(C)cc1)(C3)C2 101259711 KXNOQNYULNXYCI-AMZMEHNNSA-N 309.453 4.135 30 40 DIEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)c2c(C)[nH]c3ccccc23)s1 103513094 FFUKMLZJDAIBBQ-CYBMUJFWSA-N 322.389 4.052 30 40 DIEB CCCCCn1c(C#N)cc(N)c1Cc1ccc(Cl)cc1 225853017 HVKDXUUZOKNSQJ-UHFFFAOYSA-N 301.821 4.376 30 40 DIEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)NCc1cccc2ccccc12 660502941 ILYCNGGUNLJGHW-HDICACEKSA-N 306.409 4.232 30 40 DIEB CCc1nc(SCC(=O)c2ccc(C)cc2)c(C#N)cc1C 58482 FDJVJNNJXDVRGC-UHFFFAOYSA-N 310.422 4.108 30 40 DIEB CCOc1ccccc1C(=O)Nc1sc(C)c(CC)c1C#N 2737868 HTBKOMKYURJTHU-UHFFFAOYSA-N 314.410 4.142 30 40 DIEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cc(OC)ccc1OC)C2 27232864 NPXCGKOTIVSUNS-DJJJIMSYSA-N 315.413 4.025 30 40 DIEB C/C(=C/C(=O)C(F)(F)F)Nc1ccc(OC(F)(F)F)cc1 100095084 GFNWVWUEZZVVMI-SREVYHEPSA-N 313.197 4.032 30 40 DIEB CCCCCCCCCCC1OCC(CC)([N+](=O)[O-])CO1 100302315 BFZCAWMNMDGCKE-UHFFFAOYSA-N 301.427 4.316 30 40 DIEB COc1cc(/C=C/c2nc3ccccc3s2)ccc1OCC#N 5130107 BCGVYAGJBSNMNN-VQHVLOKHSA-N 322.389 4.378 30 40 DIEB COc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)cc1OC 12952537 VJAYGIKWBKGYJF-UITAMQMPSA-N 302.757 4.253 30 40 DIEB C#CCOc1ccc(Br)cc1CNc1ccccc1 41640630 WJILWHISRAHYEI-UHFFFAOYSA-N 316.198 4.073 30 40 DIEB CCOC(=O)c1ccc(/N=C/c2cccn2-c2ccccc2)cc1 59678225 ILGIMZPSRHATSC-RCCKNPSSSA-N 318.376 4.405 30 40 DIEB C=C[C@]1(C)C[C@@H]2CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]3(C)C2=CC1=O 230107120 VNOMXNULTAUIDL-DXDKRLHISA-N 316.441 4.385 30 40 DIEB biogenic,in-vitro CCC1=CC(=O)[C@H](C)[C@H]([C@H](C)c2ccc(C)cc2/C=C/CO)O1 1772591453 WXBORBNFASCHJC-YBAUIYSJSA-N 314.425 4.002 30 40 DIEB COC(=O)c1ccc(/C=N/c2cc(C(C)(C)C)ccc2O)cc1 295633 UAQXYCRKGYVKIS-UDWIEESQSA-N 311.381 4.227 30 40 DIEB N#Cc1cc2c(nc1SCc1ccncc1)CCCCCC2 377354 LJFVHYQKZVGDKO-UHFFFAOYSA-N 309.438 4.300 30 40 DIEB CCCCCCCCC(=O)Nc1sc(C)c(CC)c1C(N)=O 2739968 DZHCOEIZKPBWCO-UHFFFAOYSA-N 324.490 4.407 30 40 DIEB C#CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C)cc1 3772579 SAMBHEHPFJUSFB-UHFFFAOYSA-N 317.388 4.462 30 40 DIEB N#Cc1ccc(NC(=O)Nc2ccc3oc(C4CC4)nc3c2)cc1 40086422 CVHBHNBQVSGQOM-UHFFFAOYSA-N 318.336 4.221 30 40 DIEB COc1cccc(/C=C\C(=O)c2scnc2C)c1OC(C)C 97054197 ZFKJVXNVUZOAHX-HJWRWDBZSA-N 317.410 4.143 30 40 DIEB C=CCOC(=O)c1cccc(OCc2ccc(F)cc2Cl)c1 216800309 JWURYTRLTOLQFU-UHFFFAOYSA-N 320.747 4.401 30 40 DIEB C=CCOc1ccc(NC(=O)C(C)(C)Cc2ccc(C)cc2)cn1 225942882 NDKJCXPAWKGPAP-UHFFFAOYSA-N 324.424 4.162 30 40 DIEB Cc1c(/N=C\c2ccc(N3CCCC3)cc2)cccc1C(=O)O 408845598 GQYNPZJHKGUZFO-MOSHPQCFSA-N 308.381 4.044 30 40 DIEB CCOc1ccc(Cl)cc1/C=N\c1ccc2c(c1)OCO2 409106210 MWBISWQMSJONOE-NVMNQCDNSA-N 303.745 4.218 30 40 DIEB CCN1C(=O)/C(=C\c2ccoc2)S/C1=N/c1ccc(F)cc1 409238899 OGSVTRHTVUKLRL-QNVRJZFTSA-N 316.357 4.043 30 40 DIEB Cc1csc(N/N=C/c2ccc(OCc3ccccc3)cc2)n1 5756458 VWDOYVOGVMUALO-YBFXNURJSA-N 323.421 4.477 30 40 DIEB Cc1ccc(Oc2c(N)cc(C#N)n2Cc2ccccc2)cc1 225880580 QRQGPHNIYCMWTH-UHFFFAOYSA-N 303.365 4.091 30 40 DIEB N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1 3611774 XEUNORAFDKHRQK-UHFFFAOYSA-N 308.215 4.278 30 40 DIEB O=C(C#Cc1ccccc1)O[C@@H]1CCCC[C@H]1c1ccccc1 3851739 KDILHQHTMZNVSW-VQTJNVASSA-N 304.389 4.308 30 40 DIEB biogenic c1ccc(C(=NNc2nncc3ccccc23)c2ccccc2)cc1 4659165 HUUKUQPHRSPEOV-UHFFFAOYSA-N 324.387 4.494 30 40 DIEB CCn1c(C)c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 5569451 ZVKPIHNXAJLBGP-XDHOZWIPSA-N 322.368 4.324 30 40 DIEB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c(C)c1 6917003 HRFAMGKHOFRGNK-AWEZNQCLSA-N 310.422 4.294 30 40 DIEB COc1ccccc1C(=O)O/N=C1/C[C@@H]2CC[C@]1(C)C2(C)C 100920078 OHPRVFCTLAXVIQ-IDWTZGHESA-N 301.386 4.054 30 40 DIEB Cc1cccc2c1OCCC/C2=N/Nc1ncccc1Cl 103623832 YDGBQVXAIKYEAB-RGEXLXHISA-N 301.777 4.032 30 40 DIEB O=C(/C=C/Nc1ccc2c(c1)OCO2)c1cccc2ccccc12 107559895 CQAAVSXOVIMZQR-ZHACJKMWSA-N 317.344 4.377 30 40 DIEB C#CCOC(=O)c1ccc(OCc2ccccc2C)c(Cl)c1 216812566 YQXPDEXKAKKPBB-UHFFFAOYSA-N 314.768 4.017 30 40 DIEB C=CCOc1ccc(NC(=O)CCCOc2ccccc2)cc1 408703099 MYURLVMXQRBLOM-UHFFFAOYSA-N 311.381 4.049 30 40 DIEB C=CCN1C(=O)S/C(=C/c2ccc(O[C@@H](C)CC)cc2)C1=O 409104530 JLHIEMAPOQCCPF-YGRGUWMTSA-N 317.410 4.086 30 40 DIEB C/C(=N\N1[C@@H](C)CCC[C@@H]1C)c1ccc(Cl)c([N+](=O)[O-])c1 5788814 AXYKYOFNSMEQJL-YHSBSIPNSA-N 309.797 4.235 30 40 DIEB Cc1ccc(CNCc2cn(CCC#N)c3ccccc23)cc1 6912420 WIBUWWTUHXDDOW-UHFFFAOYSA-N 303.409 4.153 30 40 DIEB N#Cc1ccc(CN2CCC[C@H]2Cc2ccccc2Cl)cc1 60038521 FDZDFONAUACJIU-SFHVURJKSA-N 310.828 4.419 30 40 DIEB C[C@]12CC/C(=N\O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 253505638 VHLNMRCAXRWHOK-CJJNGFQGSA-N 305.462 4.220 30 40 DIEB biogenic,in-vitro C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21 4887792 XPQMZKUPBXMJTQ-VLOLGRDOSA-N 314.469 4.291 30 40 DIEB biogenic,in-vitro C[C@H](Nc1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 7223737 AALTZZQSBOTEST-AWEZNQCLSA-N 315.376 4.151 30 40 DIEB C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]3C[C@H](O)C[C@]3(C)CC[C@@H]21 8622668 DGQZPNNDBCCCRJ-JMMIECQRSA-N 312.453 4.468 30 40 DIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(F)c1 12416657 QJQDOXXDPHELNM-GOSISDBHSA-N 321.355 4.053 30 40 DIEB CCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1 12561924 DVNHYFMSDOLFOI-VBKFSLOCSA-N 309.390 4.260 30 40 DIEB C=C(C)COc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O 13655745 YAYHJCYMQRFMEE-NVMNQCDNSA-N 310.324 4.397 30 40 DIEB C=C[C@@]1(C)C=C2CC[C@H]3[C@@](C)(CC[C@@H](O)[C@]3(C)CO)[C@@H]2CC1 38690012 OJSKJQFODPKTBT-RKGSWTEASA-N 304.474 4.085 30 40 DIEB biogenic COc1ccc2c(c1)CCc1sc(/N=C/c3ccccn3)nc1-2 59459307 RCXFTNWVCCWBHE-RGVLZGJSSA-N 321.405 4.063 30 40 DIEB COc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(=S)[nH]1 1386158 VSOGKIRODYFZLD-UHFFFAOYSA-N 310.300 4.310 30 40 DIEB O=C(/C=C/c1ccc(Cl)cc1)c1cc2ccccc2oc1=O 3911115 AQJMKKGIANSSEB-JXMROGBWSA-N 310.736 4.343 30 40 DIEB N#Cc1ccc(OCc2cc(-c3ccccc3)on2)c(Cl)c1 12998964 GKWVQHKYGKQSFX-UHFFFAOYSA-N 310.740 4.446 30 40 DIEB N#Cc1ccccc1CN(Cc1ccco1)Cc1cccs1 16350164 QEHIOEHYIKWVDD-UHFFFAOYSA-N 308.406 4.415 30 40 DIEB CCOc1ccc(C(=O)/C=C/Nc2ccc(F)c(F)c2)cc1 51318837 GRLMCEKKRLCASB-MDZDMXLPSA-N 303.308 4.172 30 40 DIEB N#Cc1cc(N)c(Oc2ccc(Cl)cc2)n1Cc1ccccc1 225882348 XENGVZGBMXWQKW-UHFFFAOYSA-N 323.783 4.436 30 40 DIEB Cn1c(N/N=C/c2cccc3ccccc23)nc2ccccc21 408649401 DHLUZMYFNULGQM-DEDYPNTBSA-N 300.365 4.173 30 40 DIEB C(=N/c1cccc2ccccc12)\c1ccc(N2CCOCC2)cc1 409106629 OIWIPBSMAVTEEP-CJLVFECKSA-N 316.404 4.427 30 40 DIEB COc1cc(OC)c(/C=C2\Cc3ccccc3C2=O)cc1Cl 409367786 KVFNTCFXBPAFIW-MDWZMJQESA-N 314.768 4.180 30 40 DIEB Cc1cc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])ccc1Cl 578739 IVLOTURJQLBTJC-UHFFFAOYSA-N 313.700 4.092 30 40 DIEB O=C(/C=C\Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(F)cc1 4905404 NQKFASDASXHEDD-FPLPWBNLSA-N 320.707 4.196 30 40 DIEB C=CCn1c(COc2ccc3ccccc3c2C)n[nH]c1=S 5488473 LHIZGDIXWGPSIG-UHFFFAOYSA-N 311.410 4.167 30 40 DIEB COc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(Cl)c1O 6339663 GLTUOYTVXMGJNW-FARCUNLSSA-N 306.720 4.089 30 40 DIEB CCOc1cccc(/C=N/Nc2ccc3ccccc3c2)c1O 6539428 JCSOWZYBKQRQOG-DEDYPNTBSA-N 306.365 4.390 30 40 DIEB CC(=O)Nc1ccc(/C=C2/C(=O)c3c(O)ccc(C)c3[C@@H]2C)cc1 14182606 ITBGHKAEYOVTOW-HMHNVIDESA-N 321.376 4.042 30 40 DIEB O=C(/C=C/c1ccc(O)c(Br)c1)c1ccccc1 16405478 SHDGVCJTNDFUEQ-SOFGYWHQSA-N 303.155 4.051 30 40 DIEB C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@]3(C)[C@H](CC[C@@]3(C)O)[C@@H]12 263605457 PTQMMNYJKCSPET-GFHTVSTESA-N 302.458 4.125 30 40 DIEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N\c2cccc(O)c2)o1 408959526 AJAYXYZDRHRULD-JAIQZWGSSA-N 321.332 4.409 30 40 DIEB N#Cc1nc2c(nc1C#N)-c1c3ccccc3cc3cccc-2c13 385817 HZZBTSKVRUGXNO-UHFFFAOYSA-N 304.312 4.174 30 40 DIEB N#Cc1c(F)cccc1NCCNc1cccc2ccccc12 7780689 GKZLVYOTMOLBPH-UHFFFAOYSA-N 305.356 4.375 30 40 DIEB COc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1Cl 9142093 IMNVFCXRXJGODD-UHFFFAOYSA-N 320.801 4.151 30 40 DIEB N#Cc1cc(Br)ccc1OCc1ccc(F)cc1 11885111 PUEAGDHCBWGEPR-UHFFFAOYSA-N 306.134 4.039 30 40 DIEB COc1cc(CC/C=C/C(=O)CCc2ccccc2)ccc1O 14504378 NOHMOWQGVDSLNY-UXBLZVDNSA-N 310.393 4.092 30 40 DIEB biogenic,in-vitro O=C(/C=C/c1csnn1)c1ccc(Oc2ccccc2)cc1 40139616 YOHHBNLQIUJZME-DHZHZOJOSA-N 308.362 4.227 30 40 DIEB CCC/C(Cl)=N\OC(=O)Nc1cc(Cl)ccc1OC 100162856 PTPUTRAEADRBJG-LFIBNONCSA-N 305.161 4.250 30 40 DIEB CC1=C(/N=N/c2c(O)cccc2O)C(=O)[C@H](c2ccccc2)[C@@H]1C 1554504440 RYOGOYHSPISXMH-BLPDSOTHSA-N 322.364 4.458 30 40 DIEB N#Cc1c(Nc2ccccc2)sc(N)c1C(=O)c1ccccc1 125301 BEAKETCIKDULSN-UHFFFAOYSA-N 319.389 4.177 30 40 DIEB C=CCNCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 3051219 NGVWRWNEQHLYRD-UHFFFAOYSA-N 322.235 4.005 30 40 DIEB C=CC[C@@H](OC(=O)CCc1ccccc1)c1ccc2c(c1)OCO2 5601115 NLYPEUZNSFTLAM-QGZVFWFLSA-N 324.376 4.209 30 40 DIEB Oc1ccccc1/C=N/c1ccc2nc(C(F)(F)F)[nH]c2c1 13233785 ADANGEKSCWPVHL-UFWORHAWSA-N 305.259 4.038 30 40 DIEB c1ccc(N/N=C2/c3ccccc3-c3nc4ccccc4nc32)cc1 36056769 FLTLVUMVNNIHSX-QQTULTPQSA-N 322.371 4.475 30 40 DIEB COc1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1Cl 59138416 NVVUSQBFZDDAEZ-WOJGMQOQSA-N 304.777 4.292 30 40 DIEB C/C(=N/O)c1sc(Nc2cccc(C(F)(F)F)c2)nc1C 100938015 GUZXGBHRBKBCLZ-UWVJOHFNSA-N 315.320 4.412 30 40 DIEB CC(=O)C(=Cc1cc(C)n(-c2ccc(C)cc2C)c1C)C(C)=O 3193079 GPTGMFGHCZCCQW-UHFFFAOYSA-N 309.409 4.272 30 40 DIEB C=CCN(C(=O)c1cccc(OC)c1)c1nc2ccccc2s1 14250066 SHOYSRYPERSYJQ-UHFFFAOYSA-N 324.405 4.138 30 40 DIEB C=CCNC(=O)Nc1cccc(-c2nc3ccccc3s2)c1 38671391 MZXUIASFZGHFJO-UHFFFAOYSA-N 309.394 4.271 30 40 DIEB COc1ccc2c(c1)C(=O)/C(=C\c1ccc(Cl)cc1)CO2 58192310 UVJOJUAZJHZLLQ-WQLSENKSSA-N 300.741 4.007 30 40 DIEB [O-]/[N+](=C\c1ccc(/C=[N+](/[O-])c2ccccc2)cc1)c1ccccc1 104090317 WVLPWNBZMLAWFO-KBNZVFGVSA-N 316.360 4.208 30 40 DIEB CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3s2)o1 408872736 PIQKZNUUKNWVGL-GZTJUZNOSA-N 314.414 4.182 30 40 DIEB O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N/Nc2ccccc2)c1 409002648 VXVLCABWGJPIPC-XMHGGMMESA-N 324.384 4.031 30 40 DIEB COc1cc(/C=C/C(=O)c2cccs2)ccc1OC(F)F 4834380 ANRCFJBFDREDLZ-GQCTYLIASA-N 310.321 4.254 30 40 DIEB Cc1sc2ncnc(N/N=C/c3ccc(F)cc3F)c2c1C 6507608 ZCIGVOZJUPGBSK-CGOBSMCZSA-N 318.352 4.032 30 40 DIEB Cc1nn2c3ccccc3n(C)c2c1C(=O)/C=C/c1ccsc1 8337810 DJHQYCOMDGOFAG-BQYQJAHWSA-N 321.405 4.092 30 40 DIEB C=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](/C(C)=C/C)C2(C)C)CC1=O 25722922 SNDVMQGQCDITNS-YOXBVPKESA-N 302.414 4.002 30 40 DIEB C/C(=N\Nc1ccccc1F)c1nc2ccccc2n1C(F)F 98054239 FOSRDKKAYJZXCF-UFFVCSGVSA-N 318.302 4.407 30 40 DIEB N#Cc1ccccc1OC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2 104878679 RROYKAJGFOWLBL-AGCBMJJTSA-N 315.800 4.041 30 40 DIEB Oc1c(/C=N/c2cccc3nsnc23)sc2ccccc12 296334 VETDUKHFZXRPST-LZYBPNLTSA-N 311.391 4.362 30 40 DIEB N#Cc1nc(Cc2ccccc2)oc1NCc1ccc(Cl)cc1 352166 VWFDTMCKNGTGJT-UHFFFAOYSA-N 323.783 4.403 30 40 DIEB O=C1C(Cl)=C(Nc2cccc(Cl)c2)C(=O)c2ccccc21 3122498 RHBPTIRCZSBHQV-UHFFFAOYSA-N 318.159 4.282 30 40 DIEB C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc2ccccc2c1O 6566888 LMFZUYIPWQTHSU-WSDLNYQXSA-N 316.364 4.258 30 40 DIEB COc1cccc(/N=C/c2cc(F)c(N3CCCC3)cc2C)c1 6626242 GSTVIMNKSIMJHU-FYJGNVAPSA-N 312.388 4.494 30 40 DIEB CCN1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1 23230636 BKTJHWMQZDRBMI-ZKLMZBBOSA-N 315.463 4.181 30 40 DIEB COc1ccc(CC/N=C\c2ccc(Cl)cc2)cc1OC 104144517 UABUEEHVUFGZBY-UNOMPAQXSA-N 303.789 4.019 30 40 DIEB COc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1C#N 225675751 IQDJGDKINPWERT-UHFFFAOYSA-N 320.392 4.017 30 40 DIEB N#Cc1ncc(C(F)(F)F)cc1Oc1cccc2cccnc12 3047624 NVMSGTXVUVUSSZ-UHFFFAOYSA-N 315.254 4.313 30 40 DIEB Cc1cccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)c1 5747778 HWQAEYAMQKAULZ-UHFFFAOYSA-N 302.333 4.379 30 40 DIEB C=CCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 33741219 DIAJCMVFGKWTEP-SYAJIYQZSA-N 312.453 4.468 30 40 DIEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N(Cc1ccccc1)Cc1ccccc1 100971172 KQJQNSLESJCQQO-HWYCTLOTSA-N 320.436 4.318 30 40 DIEB N#Cc1c(C2CCCCC2)nn(Cc2ccccc2Cl)c1N 225839300 QEXXTABNUUBTFD-UHFFFAOYSA-N 314.820 4.086 30 40 DIEB C[C@@H]1C[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]32)C/C1=N\O 253498552 KHGGBQIXVJTINV-MXOKELLXSA-N 319.489 4.466 30 40 DIEB Brc1ccccc1/N=C\c1ccc(N2CCCC2)o1 408852047 QQHXFIAWOISHAF-BOPFTXTBSA-N 319.202 4.393 30 40 DIEB CCCCOc1cccc(C(=O)Nc2sccc2C#N)c1 2692884 JQXSVRGIAQBTLZ-UHFFFAOYSA-N 300.383 4.051 30 40 DIEB C=CCC1=C(C)[C@@H](OC(=O)/C=C\c2ccccc2Cl)CC1=O 17160686 SDQAOKBAZBWUMM-IBSYWUHOSA-N 316.784 4.130 30 40 DIEB COc1cc2c(Cl)c(C#N)cnc2cc1OCc1ccccc1 85210383 YVPONOUVXOCATL-UHFFFAOYSA-N 324.767 4.347 30 40 DIEB CSc1nsc(/C=C/Nc2ccc(F)cc2F)c1C#N 100381584 GGTNFZAMBPSITE-SNAWJCMRSA-N 309.366 4.098 30 40 DIEB CC[C@@H](C)Oc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1 408911915 OXVKLLKJKQYQKR-FDIDITGRSA-N 313.357 4.218 30 40 DIEB CC(=O)Nc1ccc(NC2=CC(=O)CC3(CCCCC3)C2)cc1 6590240 OTFLIWYRRZVIGA-UHFFFAOYSA-N 312.413 4.254 30 40 DIEB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)c1 44901202 WZQDRXXURQATBE-INIZCTEOSA-N 322.408 4.084 30 40 DIEB CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccccc2C(=O)O)C1 408563547 NBHXLSLKGWQSPC-XTZCOPOCSA-N 315.413 4.486 30 40 DIEB Cc1cc(C(=O)O)ccc1/N=C/c1cc([N+](=O)[O-])ccc1Cl 409102794 UDKMLIUGFRHPEK-CAOOACKPSA-N 318.716 4.005 30 40 DIEB C=CCc1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)ccc1OC 216371488 BLZMCTXSBPBJDQ-ZDUSSCGKSA-N 313.372 4.054 30 40 DIEB Oc1cccc(NCCC(F)(F)C(F)(F)C(F)(F)F)c1 1565673308 YHNCUEGPCBUXRN-UHFFFAOYSA-N 305.193 4.027 30 40 DIEB N#Cc1ccccc1COc1ccc(C(=O)c2ccccc2)cc1 7005248 CWJYPIWGZIMVGS-UHFFFAOYSA-N 313.356 4.368 30 40 DIEB C=CCSc1nc2ccccc2n1C(=O)c1ccc(C)cc1 27024456 AUGWXDZWHYFCTJ-UHFFFAOYSA-N 308.406 4.311 30 40 DIEB CC(C)[C@H](NCc1ccc(OCC#N)cc1)c1cccs1 35017456 LWROFGTUMWSVOQ-KRWDZBQOSA-N 300.427 4.137 30 40 DIEB C=CCOc1cccc(NC(=O)c2cc(Cl)ccc2OC)c1 60014575 BNLFBYAKUOTFFD-UHFFFAOYSA-N 317.772 4.166 30 40 DIEB CCCCc1nn(Cc2ccc(Cl)c(Cl)c2)c(N)c1C#N 225846541 QMYXLKRJRDELQX-UHFFFAOYSA-N 323.227 4.035 30 40 DIEB C=CCOc1ccc(/C=N/Nc2nc3ccccc3s2)cc1 4190920 ZAXKYKSTWMJSNW-LDADJPATSA-N 309.394 4.307 30 40 DIEB C=C(C)c1cccc(C(C)(C)NC(=O)NCCCOC(C)C)c1 6936852 XUGRTXKNADATEN-UHFFFAOYSA-N 318.461 4.069 30 40 DIEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccncc1 18244217 AGJHUQHJHISOJK-IBGZPJMESA-N 319.408 4.304 30 40 DIEB COc1ccc(OC)c(C(=O)/C=C/Nc2ccc(C)cc2C)c1 51318555 DKZSHNWPBIAEQF-MDZDMXLPSA-N 311.381 4.129 30 40 DIEB O=C(c1ccc(C(F)(F)F)cc1C(F)(F)F)C(F)(F)F 101739333 KVODNAITDMCXQN-UHFFFAOYSA-N 310.115 4.469 30 40 DIEB Cc1ccc(C(=O)[C@H](C#N)C(=O)c2c(C)[nH]c3ccccc23)s1 103513097 FFUKMLZJDAIBBQ-ZDUSSCGKSA-N 322.389 4.052 30 40 DIEB CCCCCCCCCCCC[N+]1(C)CCS(=O)CC1 104171469 LIONSWLTHJGDJR-UHFFFAOYSA-N 302.548 4.116 30 40 DIEB Cc1ccc(/N=C\c2ccc(OCC(=O)O)c(Cl)c2)c(C)c1 408859323 VTNKVMSKRMOWLS-OCKHKDLRSA-N 317.772 4.171 30 40 DIEB N#Cc1ccc(Oc2cncc(-c3ccccc3)c2)c([N+](=O)[O-])c1 577568061 FUUANHCYZZBACF-UHFFFAOYSA-N 317.304 4.321 30 40 DIEB COC(C#CC(C)(C)[N+](C)(C)C)(c1ccccc1)c1ccccc1 2277262 LCXJJCLWRVEZKY-UHFFFAOYSA-N 322.472 4.065 30 40 DIEB COc1cc2c(cc1OC)C(=O)/C(=C/C=C/c1ccccc1)C2 2562013 IPLAHEVBLYESPH-UJHPFZFGSA-N 306.361 4.082 30 40 DIEB O=C(O/N=C/C1=C(Cl)c2ccccc2CC1)c1cccs1 4091912 LBXNFPPAQLUPJF-VCHYOVAHSA-N 317.797 4.487 30 40 DIEB Fc1cccc(F)c1/C=N/Nc1ncc(Cl)cc1Cl 6651696 AWADBUGNSCAPPH-NGYBGAFCSA-N 302.111 4.113 30 40 DIEB O=C1Nc2ccc(Cl)cc2/C1=C/C(=O)c1ccc(Cl)cc1 13999923 VHPATCMOAFXKTC-JYRVWZFOSA-N 318.159 4.212 30 40 DIEB Cc1ccc(F)c(NC(=O)c2ccccc2SCC#N)c1 21703509 ZQGLMSNOOYXJJV-UHFFFAOYSA-N 300.358 4.002 30 40 DIEB Clc1ccccc1C/N=C/c1c(Cl)nc2sccn12 100334771 IVYVJTNLEPBGKM-LZYBPNLTSA-N 310.209 4.322 30 40 DIEB CCCCCCCCCCCCCN1CCS(=O)(=O)CC1 104188569 NEYMNQDCYJWBHH-UHFFFAOYSA-N 317.539 4.028 30 40 DIEB CC(=O)C1=C2CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@H]2CC1 263612654 YJTCYQZTDMGVPF-SUKDQFRTSA-N 302.458 4.269 30 40 DIEB Cc1cc(/C=N/OCc2ccccc2C#N)c(C)n1C(C)(C)C 408596752 UDNZUJOQDDVRQB-CIAFOILYSA-N 309.413 4.282 30 40 DIEB CCc1ccc(/C=C/C(=O)c2cc3ccccc3oc2=O)cc1 3911130 MMMATMHUXBVAHD-VAWYXSNFSA-N 304.345 4.252 30 40 DIEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc[nH]1 4036499 CKRNACWXSUHXAH-SFHVURJKSA-N 307.397 4.237 30 40 DIEB COc1ccc([C@H]2CCCN2Cc2cc(C#N)ccc2F)cc1 12816968 NELKHTKUEIXJLV-LJQANCHMSA-N 310.372 4.043 30 40 DIEB Cc1cccc(Cc2c(N)cc(C#N)n2Cc2cccc(F)c2)c1 225854996 IWAVFDURSXVOQH-UHFFFAOYSA-N 319.383 4.029 30 40 DIEB C=CCOC(=O)c1cccc(-c2nc3cc(Cl)ccc3[nH]2)c1 226235271 SGMBYFBKKCTGIU-UHFFFAOYSA-N 312.756 4.226 30 40 DIEB CC[C@H]1C[C@H]2C(=CC1=O)CC[C@H]1C3=CC=C(C(C)=O)[C@H]3CC[C@H]21 1570007899 NHEFHXCXIRULLT-WHBHKIHWSA-N 310.437 4.420 30 40 DIEB Cc1ccc(-c2csc(N/N=C3/CCCCCN3)n2)cc1 265419 RWVMWZYTLCPYFT-UHFFFAOYSA-N 300.431 4.008 30 40 DIEB C=C1SC(Nc2ccc(OC(F)(F)F)cc2)=NC1(C)C 2562120 UBCNRXXEUZIWGO-UHFFFAOYSA-N 302.321 4.392 30 40 DIEB CCCCOc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1 4863710 OJHANRKEDGWWOK-QGOAFFKASA-N 313.357 4.220 30 40 DIEB COc1ccccc1-n1c(-c2ccccc2)cnc1SCC#N 6657692 NPERNNLIJLCZMB-UHFFFAOYSA-N 321.405 4.164 30 40 DIEB FC(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 103525156 UTLCCTBINYHEBC-UHFFFAOYSA-N 320.048 4.355 30 40 DIEB C=CCC1=C(C)[C@@H](OC(=O)/C=C/c2ccccc2Cl)CC1=O 1598975 SDQAOKBAZBWUMM-FVNWOWOISA-N 316.784 4.130 30 40 DIEB C[C@H]1CCc2sc(NC(=O)c3cccc(F)c3)c(C#N)c2C1 4075649 FZGNNHAUPQQNIH-JTQLQIEISA-N 314.385 4.136 30 40 DIEB N#Cc1ccc(-c2ccc(OC(=O)[C@H]3CC=CCC3)cc2)cc1 14905794 SJDRGKAJVOBDQD-SFHVURJKSA-N 303.361 4.487 30 40 DIEB N#CCc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 27666364 SFFHALGMAZGDAP-UHFFFAOYSA-N 315.298 4.169 30 40 DIEB CCCCC(=O)[C@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 58213728 DCPGSZOFXGCVBL-AWEZNQCLSA-N 309.394 4.048 30 40 DIEB COc1ccc(/N=C/c2cc(Br)ccc2OC)cc1 100366443 QJEJMOQJRJYUGT-LICLKQGHSA-N 320.186 4.217 30 40 DIEB C=CCOc1ccc(NC(=O)c2ccc(C)cc2Cl)cc1 224999486 SJJGCMIQCHJHMX-UHFFFAOYSA-N 301.773 4.466 30 40 DIEB C=CCc1cc(/C=N/O)cc(OC)c1OCc1ccc(C)cc1 409072838 DWJXQXZZXDEBMG-UDWIEESQSA-N 311.381 4.119 30 40 DIEB O=C(O)c1cccc(-n2cccc2/C=N/c2ccc(F)cc2)c1 409089132 NDJBOAFSDPZPIU-UDWIEESQSA-N 308.312 4.065 30 40 DIEB C=CCn1c(-c2cc3c(s2)CC[C@H](CC)C3)n[nH]c1=S 6603963 DPLPWLUXCYLNCG-JTQLQIEISA-N 305.472 4.370 30 40 DIEB C#CCOc1ccc(CNc2ccc(Cl)cc2)cc1OCC 6960576 QFNZERDGVCTDQD-UHFFFAOYSA-N 315.800 4.363 30 40 DIEB O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1F 7058463 XMVKADZVCVUICV-VMPITWQZSA-N 305.692 4.283 30 40 DIEB N#Cc1ccc(NC(=O)Cc2ccccc2Cl)cc1Cl 12999869 UHOXMXJZINEPGR-UHFFFAOYSA-N 305.164 4.046 30 40 DIEB CC(C)(C)OC(=O)N1CCC(C#N)(c2ccccc2Cl)CC1 79033137 RSOFRIVCXMGENN-UHFFFAOYSA-N 320.820 4.132 30 40 DIEB CCn1c2ccc(/C(C)=N/O)cc2c2cc(/C(C)=N/O)ccc21 96901718 SMADFIJMWGFTLC-AYKLPDECSA-N 309.369 4.211 30 40 DIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)cc1 100128186 MCUIWPVWSHJFMI-CQSZACIVSA-N 318.376 4.224 30 40 DIEB CCCC(C1=C(O)C[C@H](C)CC1=O)C1=C(O)C[C@H](C)CC1=O 104262089 MFZJEKFZJKTTSN-QWRGUYRKSA-N 306.402 4.025 30 40 DIEB Cc1ccc([C@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1C 225706258 APFINUKUEAHTIE-HNNXBMFYSA-N 323.465 4.417 30 40 DIEB C#CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 226258017 VATAMZIFODPUSC-VMPITWQZSA-N 321.159 4.443 30 40 DIEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3C(=C)C[C@@]21CC 253535670 GCKFUYQCUCGESZ-CIQOUTPZSA-N 324.464 4.049 30 40 DIEB COC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)cc2C)cc1 408959622 CDCZGSYDNZEXAA-KGENOOAVSA-N 322.408 4.132 30 40 DIEB O=C(/C=C/c1ccccc1)c1cc(Br)ccc1O 4277065 JPVAYWFGQZDOGG-SOFGYWHQSA-N 303.155 4.051 30 40 DIEB Cc1noc2c1[C@@H](c1cccc(Cl)c1)C1=C(CCCC1=O)N2 13692732 MFVDTIIAZBXVMG-OAHLLOKOSA-N 314.772 4.201 30 40 DIEB C=CCn1c(SCc2ccc(F)cc2)nnc1-c1ccco1 14060003 YPYVYMZJQZCADH-UHFFFAOYSA-N 315.373 4.156 30 40 DIEB C[C@H](CCc1ccccc1)NC(=O)c1ccccc1SCC#N 21706894 GOSSFYDKZJOFSN-OAHLLOKOSA-N 324.449 4.053 30 40 DIEB CC(=O)Nc1ccc(/N=C/c2ccc3ccccc3c2O)cc1 32101677 BCODDLVNFWRPHK-UDWIEESQSA-N 304.349 4.254 30 40 DIEB N#C[C@@H](C(=O)C1CCC1)c1nc2cc(C(F)(F)F)ccc2s1 41549086 WLXHRNJBOIFDEZ-JTQLQIEISA-N 324.327 4.291 30 40 DIEB C=CCCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1 90735729 KHEMMXMPDOTLHG-UHFFFAOYSA-N 313.303 4.174 30 40 DIEB CCCCCCCCCCCCCCNC(=O)/C=C\C(=O)O 100921113 FQDVWOGLBOAPCP-PFONDFGASA-N 311.466 4.445 30 40 DIEB C=C(C)C1(O)[C@@H]2c3ccccc3[C@@H]1c1c(F)c(F)c(F)c(F)c12 101050724 INPVPADNIXGWFR-CHWSQXEVSA-N 320.285 4.141 30 40 DIEB CNC(=O)Oc1ccccc1/C=N\Sc1ccc(Cl)cc1 104191025 FOETZLKTUUNNBV-ZDLGFXPLSA-N 320.801 4.184 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1cccc(Cl)c1 408739592 CUTXQUJZRPIITN-YDDPGSGASA-N 311.772 4.081 30 40 DIEB N#Cc1ccc(Oc2ccc(NC(=O)C3CCCC3)cc2)cc1 519027503 NPFVAHKDZKOGQM-UHFFFAOYSA-N 306.365 4.479 30 40 DIEB Cc1nnc(SCc2ccccc2C#N)n1C1CCCCC1 560553 IKFBWTOTDPUUIJ-UHFFFAOYSA-N 312.442 4.256 30 40 DIEB Cc1cc2n(c(=O)c1C#N)CC(c1ccc(-c3ccccc3)cc1)=C2 5306336 ZCAITPOVXRNRQM-UHFFFAOYSA-N 324.383 4.250 30 40 DIEB CCc1ccc(/N=C2\SCC(=O)N2C2CCCCC2)cc1 57394938 AOLXHADQRIKHFD-ZCXUNETKSA-N 302.443 4.145 30 40 DIEB N#CC1(C(=O)N2Cc3ccccc3-c3ccccc3C2)CCCC1 72078447 BGDAMQZICJJOPN-UHFFFAOYSA-N 316.404 4.280 30 40 DIEB C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@@]1(O)C3 253596341 QFVOYBUQQBFCRH-RSKUYJRESA-N 318.457 4.155 30 40 DIEB endogenous,in-man CN(C)CC#CCCCCCCCCCCC#CCN(C)C 2338204 GMJCSGXKEZRNLS-UHFFFAOYSA-N 304.522 4.017 30 40 DIEB COc1ccc(CSc2nc(C)c(C)c(C)c2C#N)cc1F 7059376 RKQPPZVDVCVDQS-UHFFFAOYSA-N 316.401 4.319 30 40 DIEB N#Cc1c(NC(=O)Nc2ccc(Cl)cc2)cn2ccccc12 28047849 WIDGLGZBUYOCPZ-UHFFFAOYSA-N 310.744 4.108 30 40 DIEB C[C@@H](SCc1nnc(C(C)(C)C)o1)c1ccc(C#N)cc1 95412919 PUTGYXLJUKAXPF-LLVKDONJSA-N 301.415 4.233 30 40 DIEB C[C@]12CC/C(=N\O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 245236704 VHLNMRCAXRWHOK-AMNYOBCLSA-N 305.462 4.220 30 40 DIEB biogenic,in-vitro COc1ccc(-c2cc(-c3ccco3)c(C#N)c(S)n2)cc1 495571 ABFHFWNIHBVTNM-UHFFFAOYSA-N 308.362 4.178 30 40 DIEB Cc1ccc(/C=N\n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1 1241984 JPVYOZLLRQKPTQ-WQRHYEAKSA-N 308.410 4.107 30 40 DIEB O=[N+]([O-])c1ccc(NN=C2c3ccccc3-c3ccccc32)cc1 4273431 CDEAZMNJVWFKNX-UHFFFAOYSA-N 315.332 4.440 30 40 DIEB biogenic COc1ccc(N/C(S)=N\[C@H](C)Cc2cccs2)cc1 13685739 CLOLPUXUKBYDTC-LLVKDONJSA-N 306.456 4.086 30 40 DIEB N#Cc1c(CSc2ncnc3ccsc23)cn2ccccc12 48289035 RPWNAYZOWYDAIQ-UHFFFAOYSA-N 322.418 4.108 30 40 DIEB CC(C)(C)c1cc(NC(=O)COC2CCCCC2)c(C#N)s1 89694647 MMHNEAIFYMGWSJ-UHFFFAOYSA-N 320.458 4.205 30 40 DIEB Cc1ccccc1Oc1c(N)cc(C#N)n1Cc1ccc(F)cc1 225879602 HUSONNIMXQVLTQ-UHFFFAOYSA-N 321.355 4.230 30 40 DIEB COc1ccc(N=Cc2ccc3ccccc3c2O)c(OC)c1 260840666 WRXWTVIYOJTBSI-UHFFFAOYSA-N 307.349 4.313 30 40 DIEB CC(C)c1cc(Br)cc(C#CBr)c1 1083804934 HCSQAQHKGRLJAW-UHFFFAOYSA-N 302.009 4.276 30 40 DIEB CC(=O)Nc1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1 345156 DBAMFQKAJLSUEH-QGMBQPNBSA-N 323.179 4.408 30 40 DIEB COC(=O)c1c(C)[nH]c(/C=N/c2cccc3ccccc23)c1C 494289 NCIVNQJUWLWYQC-RGVLZGJSSA-N 306.365 4.322 30 40 DIEB CSc1ccc(/C=C/C(=O)c2cc3ccccc3oc2=O)cc1 3911097 RUSYPSKSCAWNJM-DHZHZOJOSA-N 322.385 4.411 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](F)C2=O 4726676 WVGGMHNJNOYSMF-HKQXQEGQSA-N 304.405 4.035 30 40 DIEB biogenic,in-vitro N#CCCSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N 12422059 QWIQTJRBABFQMP-UHFFFAOYSA-N 323.299 4.238 30 40 DIEB C=C(Cl)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O 16619277 IQGFCKXFGAOJKE-UHFFFAOYSA-N 316.813 4.186 30 40 DIEB C=C(C)c1nc(C#N)c(N/N=C/c2cccc(OCCCC)c2)o1 27562330 XBDFJPFHKQFHQE-UDWIEESQSA-N 324.384 4.204 30 40 DIEB COc1ccc(/N=C\c2cc(C)n(-c3ccc(F)cc3)c2C)cn1 408775170 ZNFNPWOXYVIQTK-NHDPSOOVSA-N 323.371 4.387 30 40 DIEB CC(C)c1ccc(/N=C/c2cn(CC(N)=O)c3ccccc23)cc1 409384397 AUPSXQWCOVBYRL-SSDVNMTOSA-N 319.408 4.001 30 40 DIEB CCN(CC)c1ccc(/C=N/c2ccc3nc(C)[nH]c3c2)cc1 494165 UZLLTMVWECZZJA-DEDYPNTBSA-N 306.413 4.468 30 40 DIEB COc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)c(OC)c1 7066381 LPRUFFYPROQUDJ-CMDGGOBGSA-N 320.747 4.392 30 40 DIEB N#Cc1ccc(C(=O)N[C@H](c2ccccc2)c2cccs2)cc1 7738903 RTMZOFRXDGBMIZ-GOSISDBHSA-N 318.401 4.139 30 40 DIEB C=CCN(Cc1ccccc1)Cc1c[nH]c(-c2cccs2)n1 75109074 NSAXQIAQZMQBEM-UHFFFAOYSA-N 309.438 4.326 30 40 DIEB N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NCc1ccccc1 96346465 WOWADPVSWCQLHJ-IAGOWNOFSA-N 315.376 4.429 30 40 DIEB CCCOc1cc(/C=C2/COc3ccccc3C2=O)ccc1OC 96767425 KSKXTTPUOVAHSP-PTNGSMBKSA-N 324.376 4.143 30 40 DIEB Cc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2Br)c1 5418229 CFZMXQLRWMCXIC-CXUHLZMHSA-N 319.158 4.416 30 40 DIEB C=CCOc1ccccc1/C=C1\C(=O)N(c2ccccc2)N=C1C 13060552 JBWXUBILWQQJDW-JXAWBTAJSA-N 318.376 4.058 30 40 DIEB C[C@H](NCCc1cccc2cccnc12)c1ccc(C#N)s1 95979796 WQYDHGBRDNAROY-ZDUSSCGKSA-N 307.422 4.061 30 40 DIEB O=C(c1ccc(Cl)s1)C(F)(F)C(F)(F)C(F)(F)F 575361756 DFOWZSPUSWHHLS-UHFFFAOYSA-N 314.609 4.417 30 40 DIEB Cc1nn(-c2ccccc2)c2c1cc(C#N)c1nc3ccccc3n12 5276942 NLGUWUKYVBJBGT-UHFFFAOYSA-N 323.359 4.007 30 40 DIEB N#CCn1nc(-c2ccc(Cl)cc2)c2c1-c1ccccc1C2 5517106 RLDSIPZYHAUWRE-UHFFFAOYSA-N 305.768 4.298 30 40 DIEB CCOc1ccc(Cl)cc1/C=N/Nc1nc2ccccc2[nH]1 14134276 AHGKLROEPQCYNR-VCHYOVAHSA-N 314.776 4.061 30 40 DIEB N#C/N=C(/Nc1cccc(F)c1)SCc1ccccc1F 18187689 VNLKTNJJZMTOTR-UHFFFAOYSA-N 303.337 4.147 30 40 DIEB CC[C@H](C)c1ccc(S(=O)(=O)N/N=C2/CCCC[C@@H]2C)cc1 32577605 PQIXMEUOHYTNKI-IKZORZIJSA-N 322.474 4.045 30 40 DIEB Cc1cccc(NC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 72296990 FNRNJFDVGPEAGP-UHFFFAOYSA-N 319.191 4.355 30 40 DIEB CCN(CC#CC[C@](O)(c1ccccc1)C1CCCC1)C(C)C 1833957 DLDCQRZDSQREOW-NRFANRHFSA-N 313.485 4.188 30 40 DIEB CCCCCCCC[C@H]1C[C@@H](C(=O)Nc2ccccc2)C(=O)O1 2187219 TVVDLGOCXOWACB-IRXDYDNUSA-N 317.429 4.307 30 40 DIEB C=C(C)[C@@H]1CC=C(C)[C@](O)([C@]2(O)C[C@H](C(=C)C)CC=C2C)C1 5757668 WPQAOGZTDKTBHI-ZRNYENFQSA-N 302.458 4.313 30 40 DIEB COc1cccc(-c2nc(COc3ccccc3C#N)cs2)c1 8394091 KNQKMGHPRSEPAY-UHFFFAOYSA-N 322.389 4.269 30 40 DIEB C/C(=N\N=c1\sc2ccccc2n1C)c1ccccc1Cl 108872077 SYAIJMQPRANUKV-ZZWQWEKISA-N 315.829 4.218 30 40 DIEB N#Cc1cc(-c2ccccc2)nc(Oc2ccc(Cl)cc2)n1 519943 PUEDVHMLVSIAOO-UHFFFAOYSA-N 307.740 4.461 30 40 DIEB COc1ccc2ccccc2c1/C=N/Nc1nc2ccccc2[nH]1 6314330 YENPQFUBRXFMGB-UDWIEESQSA-N 316.364 4.171 30 40 DIEB CCc1ccc(Nc2nnc(SCCCC#N)s2)cc1 6559137 BDUWIAOQASLCRF-UHFFFAOYSA-N 304.444 4.240 30 40 DIEB CC1=NN(c2ccc(C)cc2)C(=N)/C1=N\Nc1ccc(F)cc1C 7167330 HVXMZLDPKNDONQ-SRAXBTFWSA-N 323.375 4.084 30 40 DIEB N#Cc1ccc(/C=C(/CC(=O)O)c2nc3ccccc3s2)cc1 28495910 LAVUHGXOUFKXCZ-ZROIWOOFSA-N 320.373 4.183 30 40 DIEB C[C@H](O)[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@@]21C 104346451 NQUWVDWNFTXZNH-GJMOWOBSSA-N 302.458 4.125 30 40 DIEB O=C1C(=Cc2ccc(OC(F)(F)F)cc2)C(=O)c2ccccc21 2504517 OUVUSBUNUANFMW-UHFFFAOYSA-N 318.250 4.048 30 40 DIEB Brc1ccc(/C=N/[C@H]2C[C@@H]2c2ccccc2)cc1 4772863 QBVGILJFRIOZBX-MAIUNSNDSA-N 300.199 4.424 30 40 DIEB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O)C1=CCOC1=O 35031812 NNNUJNWMFLYQTF-OGNFBWPZSA-N 318.457 4.019 30 40 DIEB biogenic N#C[C@H](c1ccccc1)c1ccc(NC(=O)C2CC2)cc1Cl 89823139 TWLZBQJIKXNHCQ-MRXNPFEDSA-N 310.784 4.344 30 40 DIEB Cc1ccc(Cc2c(N)cc(C#N)n2Cc2ccccc2C)cc1 225855739 LXKXJIAWFMOELC-UHFFFAOYSA-N 315.420 4.198 30 40 DIEB CC(C)c1ccc(OCC(=O)n2cc(C#N)c3ccccc32)cc1 226362064 KJGMIBVLFKMAKP-UHFFFAOYSA-N 318.376 4.356 30 40 DIEB C=CCc1cc(CO)cc(OC)c1OCc1cccc(Cl)c1 409112982 CZOWLQIRNBFDNZ-UHFFFAOYSA-N 318.800 4.148 30 40 DIEB N#Cc1cccc(COc2c(Cl)cc(C(=O)O)cc2Cl)c1 13043828 CGLMHAANGUPZNC-UHFFFAOYSA-N 322.147 4.142 30 40 DIEB CC(=O)N(C)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 13126567 PGOPGDACDQVNKB-FYJGNVAPSA-N 318.376 4.279 30 40 DIEB C=CCOc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1 27664498 QQQZRYQXENHRLY-UHFFFAOYSA-N 324.405 4.422 30 40 DIEB Cc1ccc(/N=C2\NC(=O)S\C2=C/c2ccccc2O)cc1 32597681 ZZFNXCQKUSABJO-GDNBJRDFSA-N 310.378 4.228 30 40 DIEB N#Cc1ccc(-c2ccccc2)n(Cc2ccccc2Cl)c1=O 1402916 RMVTXWANEIZOEW-UHFFFAOYSA-N 320.779 4.089 30 40 DIEB CSc1nsc(S/C=C/C(=O)c2ccc(C)cc2)n1 5543387 RMLOFBYQHKHRND-BQYQJAHWSA-N 308.453 4.057 30 40 DIEB CSc1ncc(/C=N/N(c2ccccc2)c2ccccc2)cn1 13957173 BLMRAMFOFQAOHP-KGENOOAVSA-N 320.421 4.371 30 40 DIEB N#C/C(=N/Nc1ccccc1Cl)C(=O)c1ccc(Cl)cc1 17201603 MRRNPDTXNCABQA-ZHZULCJRSA-N 318.163 4.168 30 40 DIEB N#Cc1c(N)nc(SC2CCCC2)nc1C1CCCCC1 225894932 JHOWKMQGWKVEIO-UHFFFAOYSA-N 302.447 4.013 30 40 DIEB Cc1cc(/N=C/c2cccn2-c2ccc(C(=O)O)cc2)ccc1F 408938746 SCONBGPBTKQSGI-CIAFOILYSA-N 322.339 4.374 30 40 DIEB CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccoc1C 5364895 BBDLVYVYZHHNHA-UHFFFAOYSA-N 324.409 4.030 30 40 DIEB CCc1cccc2c(/C=C3\Cc4c(O)cccc4C3=O)c[nH]c12 11336072 SNGQLYDZABVSAM-UKTHLTGXSA-N 303.361 4.258 30 40 DIEB O=C1/C(=C/c2ccccc2O)CCC/C1=C\c1ccccc1O 26771094 IBVVKRLVWKNNPK-UNZYHPAISA-N 306.361 4.318 30 40 DIEB Cc1csc(-c2ccc(C(=O)[C@H](C#N)c3ccccn3)cc2)n1 71849867 RJRXNCSMBWJAFF-OAHLLOKOSA-N 319.389 4.004 30 40 DIEB CN(C)/C(=N\C(=O)Nc1ccccc1)SCc1ccccc1 104276717 UMKMXJSLXGRACM-HTXNQAPBSA-N 313.426 4.070 30 40 DIEB Cc1ccccc1Cn1c(C#N)cc(N)c1Sc1ccccc1 225887862 LHSQGVSWCYKSJE-UHFFFAOYSA-N 319.433 4.450 30 40 DIEB CCOc1cccc(/C=N\Nc2ccc(C(F)(F)F)cc2)c1O 408933107 HOAGXAGOTFQBAZ-JMIUGGIZSA-N 324.302 4.256 30 40 DIEB CC(C)Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 409084341 CQFZWRIVNPEDBS-ZVBGSRNCSA-N 323.318 4.334 30 40 DIEB C=CCN1C(=O)c2ccccc2[C@H]1c1c(C)[nH]c2ccccc12 4680864 CENWIZRZRRUZNF-IBGZPJMESA-N 302.377 4.208 30 40 DIEB O=C(/C=C\c1c(F)cccc1Cl)c1ccc2c(c1)OCCO2 211799573 WNCPZGDGVFGNEV-WAYWQWQTSA-N 318.731 4.146 30 40 DIEB N#CCc1ccc(NC(=S)N[C@H]2CCCc3ccccc32)cc1 225459529 XUVVXHMKEPILNZ-SFHVURJKSA-N 321.449 4.117 30 40 DIEB CCC1CC(=Cc2cccnc2)C(=O)C(=Cc2cccnc2)C1 1903853615 MMBSCBVEHMETSA-UHFFFAOYSA-N 304.393 4.333 30 40 DIEB N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCCC2 274862 XOFJVENMOIJRDL-UHFFFAOYSA-N 320.421 4.001 30 40 DIEB Cc1occc1C(=O)Nc1sc2c(c1C#N)CCCCC2 997025 HNNMMVCOSKPADJ-UHFFFAOYSA-N 300.383 4.042 30 40 DIEB Cc1nnc(C)n1/N=C\c1c2ccccc2cc2ccccc12 5748760 HAKLLAOXYJMDOF-NDENLUEZSA-N 300.365 4.084 30 40 DIEB CCCCCCC[C@H]1S/C(=N/N=C/c2cccs2)NC1=O 8387028 FBPACMQMRSRUCU-KWWJGWKXSA-N 323.487 4.030 30 40 DIEB C=CCOc1cccc(/C=N/NCc2ccc(Cl)cc2)c1 10118965 UDCDYMIELPKENX-DEDYPNTBSA-N 300.789 4.029 30 40 DIEB C=CCOc1ccc(NC(=O)CCc2ccccc2Cl)cc1 10458114 IURPPVRRDHIAKH-UHFFFAOYSA-N 315.800 4.476 30 40 DIEB C=CCc1cc(C(=O)N2CCCc3ccccc32)ccc1OC 14400255 OLYDYMTYQALTST-UHFFFAOYSA-N 307.393 4.017 30 40 DIEB O/N=C/c1ccc(-c2ccc(Br)cc2Cl)o1 20154458 VZJGETHRDXSMGQ-MKMNVTDBSA-N 300.539 4.171 30 40 DIEB O=C1N/C(=N\c2ccccc2)S/C1=C/C=C/c1ccccc1 58602421 MMJQKYMPVYLATB-NJKRNUQASA-N 306.390 4.134 30 40 DIEB C[C@@H](/C(O)=N/c1ncn[nH]1)c1ccc(-c2ccccc2)c(F)c1 95475156 YTVAKSISSYBRRV-LLVKDONJSA-N 310.332 4.003 30 40 DIEB CC1=CC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C 118916760 ANJQEDFWRSLVBR-VHFYFXPLSA-N 302.458 4.125 30 40 DIEB C=CCOc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1 223229373 RHYDTCZUVBEPOQ-HNNXBMFYSA-N 321.420 4.231 30 40 DIEB CCCC[C@@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 245239578 KPPPEIDHPGRPFO-HLEIXJQTSA-N 306.446 4.308 30 40 DIEB N#Cc1ccc(-c2ccc(/C=N\c3ccc([N+](=O)[O-])cc3)o2)cc1 409021845 BTMLVHYIKRWBOJ-NDENLUEZSA-N 317.304 4.477 30 40 DIEB CC(C)Oc1ccc(OCCn2cc(C#N)c3ccccc32)cc1 203073 DXIIKFXUUIMKFT-UHFFFAOYSA-N 320.392 4.379 30 40 DIEB C#CC(CC)(CC)NC(=O)Cc1ccc(-c2ccccc2)cc1 6083106 XKCWNVNJBNYQPH-UHFFFAOYSA-N 305.421 4.204 30 40 DIEB C=CCn1c(SCc2cccs2)nnc1-c1ccccc1 32604444 MUNCQNITAKSWLY-UHFFFAOYSA-N 313.451 4.485 30 40 DIEB N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NCc1ccco1 96346458 OMEYIFJHBPDWOT-HUUCEWRRSA-N 305.337 4.022 30 40 DIEB C/N=C1/CC(C)(C)Cc2nc3c(c(C)c21)/C(=N\C)CC(C)(C)C3 100922361 FOPMQNPVENTAJJ-JZTLMNBPSA-N 311.473 4.173 30 40 DIEB CCOC(=O)/C(=C/c1ccc(-c2ccccc2Cl)o1)C(C)=O 358589 BYIGRGFDKDTEBM-GXDHUFHOSA-N 318.756 4.136 30 40 DIEB N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCCCC1 541861 YIAAEOJBZKKGRB-UHFFFAOYSA-N 317.392 4.281 30 40 DIEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@]21CC 1481841 GCKFUYQCUCGESZ-IBJQYKMBSA-N 324.464 4.049 30 40 DIEB biogenic,world C=CCSc1nnc(Cc2ccccc2)n1-c1ccccc1 2694856 QNZWMDKUCJXMSD-UHFFFAOYSA-N 307.422 4.136 30 40 DIEB C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccc(N)cc1 4475410 OMFOAXNGOPAVJC-UDWIEESQSA-N 308.410 4.228 30 40 DIEB CCN(CC)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1 5128392 KYMCCGQUFYGJAE-JLHYYAGUSA-N 324.380 4.337 30 40 DIEB O=C(/C=C/c1cccc(Br)c1)c1ccc(F)cc1 7062791 UKBSJFMNSOAYLJ-RUDMXATFSA-N 305.146 4.484 30 40 DIEB CCCc1ccc(C(=O)/C=C/c2ccc(NC(C)=O)cc2)cc1 7717271 CBBJZKMTJJYOGO-NTEUORMPSA-N 307.393 4.494 30 40 DIEB CCOC(=O)/C=C\c1ccc(N=Cc2ccc(OC)cc2)cc1 254737411 FMNNRRPDXZWUAE-UOVJKQRMSA-N 309.365 4.022 30 40 DIEB COc1ccc(/N=C\c2cccn2-c2ccc(Cl)cc2)cn1 408847304 SYLZOOBWQWADBU-UNOMPAQXSA-N 311.772 4.285 30 40 DIEB Cc1ccccc1NC(=S)N/N=C1\C[C@@H](C)CC(C)(C)C1 4869404 PBCWMFHXCWPXMP-WOVJWYHUSA-N 303.475 4.484 30 40 DIEB CCCOc1cccc(C(=O)Nc2sc(C)c(C)c2C#N)c1 9142109 VADWEQMJDZNGTQ-UHFFFAOYSA-N 314.410 4.278 30 40 DIEB Fc1cccc(Cl)c1/C=N/c1ccc(N2CCOCC2)cc1 9246872 RMOITTQJZUCHEU-UDWIEESQSA-N 318.779 4.066 30 40 DIEB COc1ccc([C@H]2C[C@H]2/C(C)=N/OC(=O)c2ccccc2)cc1 12350710 NFWHVKISQOCDPM-QDRDOIMASA-N 309.365 4.032 30 40 DIEB Oc1ccc(Br)cc1/C=N/Cc1ccc(Cl)cc1 57411920 GXSHHUSDBYJTQW-RQZCQDPDSA-N 324.605 4.427 30 40 DIEB N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCCCCC1 96346539 SOBAOASHHCBPLX-CVEARBPZSA-N 307.397 4.198 30 40 DIEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(Cl)cc2C)c1O 35896 WILBEKXXHXLOPP-CAOOACKPSA-N 320.732 4.021 30 40 DIEB COc1cccc(/C=N/c2ccc(OC(F)(F)F)cc2)c1O 255232 IQMXNIWSEGYIRA-DJKKODMXSA-N 311.259 4.050 30 40 DIEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)OC)c2C#N)C1 2771532 IJNCHJFTPLPKRG-SNVBAGLBSA-N 306.431 4.339 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(C#N)CC(=O)CC[C@]34C)[C@@H]1CCC2=O 4026137 JLTXGDODGVGDDX-NHWXPXPKSA-N 313.441 4.061 30 40 DIEB biogenic C=C(C)[C@H]1CC=C(C)[C@@](O)([C@]2(O)C[C@H](C(=C)C)CC=C2C)C1 17781292 WPQAOGZTDKTBHI-JVSBHGNQSA-N 302.458 4.313 30 40 DIEB Cc1cc(C(=O)/C=C/C(=O)Nc2cccc3ccccc23)co1 26779860 FDWUIFGPSAARTM-MDZDMXLPSA-N 305.333 4.119 30 40 DIEB Clc1cc(Cl)c(N/N=C\c2cccnc2)c(Cl)c1 33398984 LKJHTHHRSFMKMJ-IDUWFGFVSA-N 300.576 4.488 30 40 DIEB Cc1csc(-c2ccc(C(=O)[C@@H](C#N)c3ccccn3)cc2)n1 71849866 RJRXNCSMBWJAFF-HNNXBMFYSA-N 319.389 4.004 30 40 DIEB CCCO/C(=N\c1ccc(Cl)cc1Cl)c1cncn1C 100938769 WGDVMPRBKHEJGA-JXAWBTAJSA-N 312.200 4.232 30 40 DIEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccco3)S2)cc1Cl 408739518 XFQBOEJRLCWFTH-JYRVWZFOSA-N 318.785 4.133 30 40 DIEB CCOc1ccc(Cl)cc1/C=N\c1ccc([N+](=O)[O-])cc1 409096042 FGNQPRWPOFVALY-YVLHZVERSA-N 304.733 4.398 30 40 DIEB CCc1cccc2c(C#N)cn(CCOc3ccc(F)cc3)c12 409204510 HNZHMSNCMFEMFF-UHFFFAOYSA-N 308.356 4.293 30 40 DIEB C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CO)CCC[C@]21C 13566868 IERFAZQCIAZODG-UEDWAMCQSA-N 306.490 4.475 30 40 DIEB biogenic CC/C(C)=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1 13773671 MCRDWUIGCJFRRG-ZDLGFXPLSA-N 313.382 4.114 30 40 DIEB Fc1ccc(/C=N/CCCC/N=C/c2ccc(F)cc2)cc1 16400324 OLYIMRNPVDFZSN-JFMUQQRKSA-N 300.352 4.283 30 40 DIEB C[C@H]1CCCN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C1 16741584 DTNAUZVWYJWMAY-NSHDSACASA-N 301.777 4.103 30 40 DIEB CC(C)c1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1 51319056 KMLNQSXEDVSFHG-UHFFFAOYSA-N 317.392 4.275 30 40 DIEB CCc1c(C)sc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1C#N 2757121 FYIUEZVHDICZCH-CABCVRRESA-N 310.422 4.233 30 40 DIEB N#Cc1ccc(/C=C/c2ccc3c([N+](=O)[O-])cccc3n2)cc1 8321798 WMJGDNCODOAGMM-CMDGGOBGSA-N 301.305 4.185 30 40 DIEB N#Cc1ccc(C(=O)Nc2nc(-c3cccc(F)c3)cs2)cc1 9498918 RGTFXPBIIGSALA-UHFFFAOYSA-N 323.352 4.073 30 40 DIEB O=C(/C=C(\CN1CCCCC1)c1ccccc1)c1ccccc1 16973521 CBYJKJGKBLKXIH-CAPFRKAQSA-N 305.421 4.439 30 40 DIEB C=C[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@@H](O)C[C@H]12 33831763 YBIQUOCNAHKKPT-QIXFSGBHSA-N 306.490 4.473 30 40 DIEB biogenic CSc1nsc(/C=C/Nc2cccc(Cl)c2)c1C#N 100381611 PIVJUWQZDWVUGW-AATRIKPKSA-N 307.831 4.473 30 40 DIEB CC[C@@H](C)Nc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cc1 111506649 PXXDACZBPNLVSP-FDIDITGRSA-N 312.373 4.251 30 40 DIEB C[C@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(C)O)[C@H]12 118927502 XPQMZKUPBXMJTQ-WPVHNYFVSA-N 314.469 4.291 30 40 DIEB CCOc1ccc(/C(C)=N/NCc2ccc(Cl)cc2)cc1 408712046 XDAFUUWIFHLPAL-DEDYPNTBSA-N 302.805 4.253 30 40 DIEB O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)cc2O)ccc1Cl 409071755 LELKNQAFYFVMNU-APSNUPSMSA-N 311.124 4.358 30 40 DIEB Cc1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)cc1 62176 SDRLDWCDHVJWEX-CXUHLZMHSA-N 319.158 4.416 30 40 DIEB CC(=O)O/N=C(/C)c1cc(C(C)(C)C)cc2c1CCC2(C)C 238722 VDZKHCSNXACETC-NDENLUEZSA-N 301.430 4.495 30 40 DIEB N#Cc1ccccc1C(=O)CCc1cccc(Br)c1 2516699 JYDAIUSXIVCARN-UHFFFAOYSA-N 314.182 4.136 30 40 DIEB C=CCc1cccc(/C=N/Nc2ccc3ccccc3n2)c1O 4116129 UGULIDAOBZKPGF-DEDYPNTBSA-N 303.365 4.115 30 40 DIEB CO/N=C\c1c(Sc2ccc(Cl)cc2)nc2sccn12 5199853 SSCPUUMECGJAJH-NVNXTCNLSA-N 323.830 4.181 30 40 DIEB O/N=C1/CCCCCC[C@@H]1SC(=S)NC1CCCCC1 5374655 RSDHNGVQLBFNLT-ZSRMJVKVSA-N 314.520 4.480 30 40 DIEB CCOc1ccc2nc(Nc3ccc(O)c(C#N)c3)sc2c1 16693083 SAXUPYFUFTXIDT-UHFFFAOYSA-N 311.366 4.016 30 40 DIEB C=CC1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 95681917 COZOZCOENNNSGO-UHFFFAOYSA-N 308.090 4.276 30 40 DIEB N#Cc1ccccc1CO/N=C/c1ccc(C(F)(F)F)cc1 408594044 DPWKZPQPAXCNPV-UFFVCSGVSA-N 304.271 4.128 30 40 DIEB CN(C)c1ccc(/C=C\C(=O)C(C)(C)C)cc1Br 5732661 AIFPYNBIMVUCNT-CLFYSBASSA-N 310.235 4.144 30 40 DIEB O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1OC(F)F 6047886 RFQWENYKAIGMBE-CMDGGOBGSA-N 319.263 4.092 30 40 DIEB CCc1ccc(/N=C/c2ccc(O)c(Br)c2)cc1 8084592 RORBYNPZEFDJCZ-LICLKQGHSA-N 304.187 4.468 30 40 DIEB C=C[C@]1(C)C=C2[C@H](O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 253390052 PLKOJNUQWAKPNC-CJEFFJQMSA-N 318.457 4.177 30 40 DIEB endogenous,in-man Cc1ccc(C)c(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c1 555489 NBUGYOSZMBMZNG-UHFFFAOYSA-N 317.392 4.077 30 40 DIEB C[C@]12CC[C@@H]3[C@H](CC[C@@]4(C#N)CC(=O)CC[C@]34C)[C@@H]1CCC2=O 4026134 JLTXGDODGVGDDX-LZHQGQFHSA-N 313.441 4.061 30 40 DIEB biogenic C=CCOc1ccccc1/C=N/Nc1nc2ccccc2s1 4680547 QGPMMWJQEBGRAB-LDADJPATSA-N 309.394 4.307 30 40 DIEB Cc1ccc(-c2c(C)c(-c3ccc(F)cc3)nc(N)c2C#N)o1 20478898 DYXJANZWCBWYFL-UHFFFAOYSA-N 307.328 4.218 30 40 DIEB O=C1CCCC2=C1[C@@H](c1cccs1)CC(=O)N2c1ccccc1 1079455 VFERVKGVFNIHGT-CQSZACIVSA-N 323.417 4.276 30 40 DIEB Cc1cc(C(=O)COc2cccc(C#N)c2)c(C)n1CCC(C)C 6640380 FSRMCEFTGGJBTA-UHFFFAOYSA-N 324.424 4.284 30 40 DIEB COc1cc(/C=N/c2ccccc2)cc(Br)c1OC 8109884 MCRFQUGJRQIURT-LICLKQGHSA-N 320.186 4.217 30 40 DIEB N#C[C@@H](C(=O)CSc1nc2ccccc2s1)c1ccccc1 26511368 OTNDGQBGICETGU-CYBMUJFWSA-N 324.430 4.265 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C/O)C2=O 118926555 LIURKLQQPKKGSQ-BADRVWPOSA-N 318.457 4.011 30 40 DIEB O=C(O)c1ccc(/N=C\c2ccc(N3CCCCC3)cc2)cc1 408845402 MTGKICUNQYWQEK-ZHZULCJRSA-N 308.381 4.126 30 40 DIEB O=C(c1cccc(F)c1C(F)(F)F)C(F)(F)C(F)(F)F 575242845 LNPJSVIQBBWNEN-UHFFFAOYSA-N 310.115 4.225 30 40 DIEB C=C1CCC(NC(=O)Cc2ccc(SC(C)C)cc2)CC1 618256784 MOJXKVDKIQIPKA-UHFFFAOYSA-N 303.471 4.345 30 40 DIEB N#Cc1c(NC(=O)CC2CCCC2)sc2c1CCCCC2 3287284 XZBPXAJZEAVWAU-UHFFFAOYSA-N 302.443 4.407 30 40 DIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(F)cc1 20672564 CYMRWFCCLMQKMZ-SFHVURJKSA-N 321.355 4.053 30 40 DIEB O/N=C1\CCC=CCCC=CCC[C@H]1SC1=NCCS1 1559624557 NOMMIJASTOZFRS-AHUMJXSJSA-N 310.488 4.488 30 40 DIEB CN(C)c1ccc(/C=N/c2ccc(N3CCCCC3)cc2)cc1 3038392 ZICJJHCLIATPLU-LTGZKZEYSA-N 307.441 4.494 30 40 DIEB Cc1cccc(C2=N/C(=C\c3c(O)ccc4ccccc34)C2=O)c1 5328221 DDIQMIUFASHMBX-PDGQHHTCSA-N 313.356 4.267 30 40 DIEB N#Cc1ccsc1NC(=O)CSc1cccc(Cl)c1 5671214 FEBWLUQZNNLITB-UHFFFAOYSA-N 308.815 4.004 30 40 DIEB CC(C)(C)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)c(O)c1 5726734 DMJCLBUUEWHLAA-VCHYOVAHSA-N 314.341 4.054 30 40 DIEB O=C(O)c1cc(N/N=C/C=C/c2ccccc2)ccc1Cl 12570388 IIYBXMWVSGZMSX-UOMISXDJSA-N 300.745 4.149 30 40 DIEB CCOc1ccc(C(=O)/C=C/Nc2cccc(C(C)=O)c2)cc1 51318801 VBQPVJUSGKWYDQ-VAWYXSNFSA-N 309.365 4.096 30 40 DIEB CC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1 100032666 CYTBNQVJLTUXQH-RQZCQDPDSA-N 302.717 4.201 30 40 DIEB O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)[C@H]1CC=CCC1 255187934 HSONRAHAWFBKLD-LBPRGKRZSA-N 316.397 4.089 30 40 DIEB COc1ccc2c(c1)Cc1sc(/N=C\c3ccccc3)nc1-2 409047030 MDALDSRQABJBGA-ODLFYWEKSA-N 306.390 4.474 30 40 DIEB COc1ccc(Cl)cc1N/C(C)=C/C(=O)c1ccc(C)o1 409361522 CZAFZMHPAONUFM-CSKARUKUSA-N 305.761 4.449 30 40 DIEB Cc1nc(S[C@@H](C#N)Cc2ccccc2)c2ccccc2n1 7719493 ZBPAPQDARUTIRJ-OAHLLOKOSA-N 305.406 4.165 30 40 DIEB Cc1csc([C@H](C#N)C(=O)CSc2ccc(Cl)cc2)n1 9503435 LKSWHLFMUKHEMK-GFCCVEGCSA-N 322.842 4.074 30 40 DIEB N#Cc1ccccc1Oc1ccc(NC(=O)NCC2CCC2)cc1 56713002 IILLUINWDIFPIR-UHFFFAOYSA-N 321.380 4.272 30 40 DIEB COC1=CC(=O)S/C1=C\Nc1ccc(Cl)cc1Cl 61863390 PFKNTKFBWQLKGN-WDZFZDKYSA-N 302.182 4.050 30 40 DIEB Cc1nc(C#N)c(NCc2ccc(Oc3ccccc3)cc2)o1 72238603 CVYZQZJRKAAFGV-UHFFFAOYSA-N 305.337 4.259 30 40 DIEB Cc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)s1 409216608 JVAJOVLTTUCABG-TVSYJCFYSA-N 308.472 4.146 30 40 DIEB N#Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 2645352 SWKIWOZAHBOPJU-UHFFFAOYSA-N 312.372 4.078 30 40 DIEB Cc1nn(C)c(C)c1/C=C/C(=O)c1ccc(Cl)cc1Cl 4754034 ZTGHPXIQAQTMOD-VOTSOKGWSA-N 309.196 4.240 30 40 DIEB N#Cc1ccccc1Sc1ccccc1C(=O)N1CCCCC1 4776168 HTKBFWAPAFSPJP-UHFFFAOYSA-N 322.433 4.336 30 40 DIEB COc1ccc2c(-c3cccnc3)cc(SCCC#N)nc2c1 8429118 WGYNKCULGFXOLI-UHFFFAOYSA-N 321.405 4.311 30 40 DIEB CN1/C(=C/C=N\c2cccc(C(=O)O)c2)C(C)(C)c2ccccc21 8654472 LDMDQKOEGAASFX-UAKNDLSBSA-N 320.392 4.399 30 40 DIEB N#CCc1nc(-c2ccccc2)c(NC(=O)c2ccccc2)s1 19898554 POQHWHNQMXTHTQ-UHFFFAOYSA-N 319.389 4.128 30 40 DIEB Cc1ccc2nc(S/C=C/C(=O)c3ccc(F)cc3)[nH]c2c1 19944756 XGSKRLDYDQEMSI-CMDGGOBGSA-N 312.369 4.499 30 40 DIEB Cc1nccn1CCC(C#N)(c1ccccc1)c1ccccc1 22011871 WQJZWQSRNCBNJW-UHFFFAOYSA-N 301.393 4.092 30 40 DIEB COc1ccc(-n2cccc2/C=N\c2cccc([N+](=O)[O-])c2)cc1 408858859 RBHLTLAZUSLFOB-UYRXBGFRSA-N 321.336 4.145 30 40 DIEB COc1cccc(/C=C/c2nc(C#N)c(N3CCCCCC3)o2)c1 8494503 GORLJXMEHROURM-MDZDMXLPSA-N 323.396 4.106 30 40 DIEB C=CCN(CC=C)Cc1c(C)nc2c(C)cc(Cl)cc2c1O 8717230 MDGFDEHQVXDNDV-UHFFFAOYSA-N 316.832 4.385 30 40 DIEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3onc(C)c32)cc1 13122184 MKNSEEOXNGWJDZ-KRWDZBQOSA-N 322.408 4.492 30 40 DIEB CCCOc1ccc(/C=C/C(=O)Nc2sccc2C#N)cc1 58214409 UMHMMFZESBBGBH-VMPITWQZSA-N 312.394 4.060 30 40 DIEB CCCCCCCCNC(=S)Nc1cccc2cnncc12 105670678 SYXBSJBWUSLTQV-UHFFFAOYSA-N 316.474 4.277 30 40 DIEB C=CCOC(=O)c1ccc2[nH]c(-c3cccc(Cl)c3)nc2c1 226235768 DIXKHUKCDXRMEB-UHFFFAOYSA-N 312.756 4.226 30 40 DIEB CCOC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1 408960290 KTIFDAQPSBAAQA-RCCKNPSSSA-N 322.408 4.214 30 40 DIEB CCCCCC#C[C@@]1(O)c2ccccc2C(=O)N1c1ccccc1 3128714 NZNBKXNINNAPDS-OAQYLSRUSA-N 319.404 4.076 30 40 DIEB CCOc1cc(/C=N\O)cc(Cl)c1OCc1ccccc1C 11994921 VCGPQAOMKDYWGS-GRSHGNNSSA-N 319.788 4.434 30 40 DIEB Cc1cc(C)c2c(-c3ccccc3)nc(S[C@@H](C)C#N)n2n1 21722580 MXQOMJMXFPAWRH-ZDUSSCGKSA-N 308.410 4.017 30 40 DIEB CCOC(=O)c1c(/N=C/c2cccc(C)c2O)sc(C)c1C 4150638 NJJHWPDZBYXQQY-GIJQJNRQSA-N 317.410 4.306 30 40 DIEB CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC(=O)c1cccnc1Cl)C2 4276945 LEHSMHHXKJBPFH-XOGWSAQWSA-N 306.793 4.094 30 40 DIEB CC(C)=CCOc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O 5177631 LITMDAFYPWJXNN-WQRHYEAKSA-N 307.349 4.043 30 40 DIEB N#Cc1ccc(COC(=O)C2(c3ccccc3)CCCC2)cc1 7512649 CRNDZGGWTYEWFA-UHFFFAOYSA-N 305.377 4.113 30 40 DIEB CC(=O)Nc1cccc(C(=O)/C=C/c2cc(C)c(C)cc2C)c1 7744293 IECJMBMEZYJBSW-CMDGGOBGSA-N 307.393 4.466 30 40 DIEB N#Cc1cccc(Oc2nc(C(F)(F)F)nc3ccccc23)c1 8389442 LFPYCNNHCWZPTR-UHFFFAOYSA-N 315.254 4.313 30 40 DIEB C=CCn1c(S[C@@H](C)c2ccc(F)cc2)nnc1C1CC1 40159097 MSESPGVGTRKWGN-NSHDSACASA-N 303.406 4.334 30 40 DIEB N#Cc1ccsc1NC(=O)CCCc1ccc(Cl)cc1 48365978 OFECZNXGDDLPHT-UHFFFAOYSA-N 304.802 4.235 30 40 DIEB Cc1nnc([C@@H](C)Nc2ccc(Oc3cccc(C#N)c3)cc2)o1 79030906 SOTLXMIEROPMAZ-GFCCVEGCSA-N 320.352 4.215 30 40 DIEB Cc1ccc(S(=O)(=O)OCCC2=CC[C@@H]3C[C@@H]2C3(C)C)cc1 103764709 KIEYEULFYXIKJX-WBVHZDCISA-N 320.454 4.083 30 40 DIEB CCO[P@](=O)(C#Cc1ccccc1)[C@@H](O)c1ccc(F)cc1 548005 NUPBQEKAMMSXQM-VGOFRKELSA-N 318.284 4.140 30 40 DIEB C[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C#N)C1 803495 ADDHBODMHGFCLU-JTQLQIEISA-N 314.385 4.136 30 40 DIEB N#Cc1c2c(c(=S)n(-c3ccc(Cl)cc3)c1N)CCCC2 5581095 WYSGOOTWHINVMQ-UHFFFAOYSA-N 315.829 4.193 30 40 DIEB C=CCSc1nnc(-c2ccccc2)n1-c1ccc(OC)cc1 6621893 AGLQEZBRMJGYAV-UHFFFAOYSA-N 323.421 4.221 30 40 DIEB Clc1ccc(CN/N=C/c2cccc(Br)c2)cc1 10118826 QJBMQKOHBLNYIQ-VCHYOVAHSA-N 323.621 4.226 30 40 DIEB Cc1ccc(/N=C/c2ccc3c(c2)OCO3)c(Br)c1 70629 ZKNBJELNQKPWNT-CAOOACKPSA-N 318.170 4.237 30 40 DIEB CC(C)[C@]12CC[C@](C)(O1)[C@H](Oc1cccc(Cl)c1C#N)C2 4110234 QDEQYGBSWYCFFJ-IXDOHACOSA-N 305.805 4.327 30 40 DIEB CCOc1ccccc1/C=N\Nc1nc2c(s1)C[C@H](C)CC2 31833850 LCLUMQZWDOERIH-OTWJJXBCSA-N 315.442 4.113 30 40 DIEB CCCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)ON=C1C 409082916 UENIWLBUDSABGV-WDZFZDKYSA-N 314.168 4.098 30 40 DIEB N#Cc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1 2444522 MULGWXJPHDDAKX-UHFFFAOYSA-N 324.343 4.356 30 40 DIEB CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C 4706035 CQNNLXQECGKHEH-BZIXAJQCSA-N 300.442 4.333 30 40 DIEB C=C(C)COc1cccc(C(=O)Nc2ccccc2OCC)c1 8570656 HXCSWZULCLJYSM-UHFFFAOYSA-N 311.381 4.293 30 40 DIEB CSC(/N=C(\S)Nc1ccccc1)=N\c1ccccc1 17188933 QIIJJOYSKDPSJY-UHFFFAOYSA-N 301.440 4.435 30 40 DIEB O=C(O)c1cccc(-c2ccc(/C=N/Nc3ccccc3)o2)c1 58822415 RJSOHXARDKNOET-XDHOZWIPSA-N 306.321 4.091 30 40 DIEB O=C1/C(=C/c2csc(-c3ccco3)n2)CCc2cc(O)ccc21 60364417 UQHPOZXHVMJARS-XYOKQWHBSA-N 323.373 4.321 30 40 DIEB Cc1ccc(Oc2c(N)cc(C#N)n2Cc2ccccc2C)cc1 225880598 ATVQQFHVJNMBPT-UHFFFAOYSA-N 317.392 4.399 30 40 DIEB N#Cc1ccc(C(=O)CCc2ccc(Br)cc2)cc1 2516753 KXZLJHJJEQVUFB-UHFFFAOYSA-N 314.182 4.136 30 40 DIEB C=CCN1C(=O)/C(=C\c2ccco2)S/C1=N/c1ccc(C)cc1 28627957 XZHOCGXZAUHELW-IRYZSLSISA-N 324.405 4.378 30 40 DIEB O=C1/C(=C/c2cc(Br)cs2)Cc2c(O)cccc21 71887445 BOKPPXIWLGZFGE-XBXARRHUSA-N 321.195 4.039 30 40 DIEB CCCCCCCCNC(=O)Nc1ccc2nsnc2c1 409000489 YXBMJNNYAOCTCQ-UHFFFAOYSA-N 306.435 4.173 30 40 DIEB C=CCn1c(/C=C/c2ccc(N(C)C)cc2)nc2ccccc21 5235206 ICUDKEOTRMKJOG-SDNWHVSQSA-N 303.409 4.459 30 40 DIEB CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(=O)O 8220964 VACHUYIREGFMSP-SJORKVTESA-N 316.482 4.274 30 40 DIEB biogenic,in-vitro COc1cc(/C=N/c2cccc(Cl)c2C)cc([N+](=O)[O-])c1O 8277783 ZBSMQRIOFCUZAC-CAOOACKPSA-N 320.732 4.021 30 40 DIEB O=C(/C(=C\c1ccccc1)CN1CCCCC1)c1ccccc1 17020420 UBMWIWOZOGGSGI-SILNSSARSA-N 305.421 4.439 30 40 DIEB O=C(/C=C\Nc1ccc(Cl)c(C(F)(F)F)c1)C(F)(F)F 100314422 JSUODYOAKYAFSX-ARJAWSKDSA-N 317.616 4.416 30 40 DIEB C=C1CC[C@@H]2[C@](C)(C(N)=O)CCC[C@]2(C)[C@H]1CCc1ccoc1 504727439 URHREARJCYLNNG-RAUXBKROSA-N 315.457 4.476 30 40 DIEB biogenic N#CC(C#N)[C@@H](CC(=O)c1ccccc1)c1ccccc1Cl 261733 PMYFXTMTUQPYFQ-MRXNPFEDSA-N 308.768 4.360 30 40 DIEB O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2cccs2)cc1 4852242 CXQWHHBXWSSEMB-MDZDMXLPSA-N 323.373 4.490 30 40 DIEB C[C@]12C[C@H](F)C(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@H]1CC[C@@]2(C)O 263602282 MCBUDGHRLJAMOZ-JUTOQRCKSA-N 318.432 4.137 30 40 DIEB CSc1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1 3260622 BVJHMHTZIVVFGP-UHFFFAOYSA-N 317.797 4.291 30 40 DIEB N#C[C@@H]1C=Cc2c(ccc3ccccc23)N1C(=O)c1ccccc1 4958333 YLUZVASKHQAJAO-KRWDZBQOSA-N 310.356 4.406 30 40 DIEB CC1=CC(C)(C)N2C(=O)/C(=N/Nc3ccccc3)c3cccc1c32 14729777 XRIVVLIKZYHFQX-OQKWZONESA-N 317.392 4.045 30 40 DIEB CCCCCCCCCC(=O)N(CCC)C[C@@H](C)C(=O)OC 100921899 JHSVGLJAUANJFN-MRXNPFEDSA-N 313.482 4.175 30 40 DIEB CC(C)CCc1c(N)cc(C#N)n1Cc1ccccc1Cl 225854125 ONFMNOUHQFQELS-UHFFFAOYSA-N 301.821 4.232 30 40 DIEB C/C=C/C(=O)c1ccc(Br)cc1OC(F)(F)F 575243208 SQDGECRNFYPQBP-NSCUHMNNSA-N 309.081 4.107 30 40 DIEB Cc1cc(C)c(C#N)c(Nc2ccc(Br)cc2)n1 198400 GPWZMZBXDGSPII-UHFFFAOYSA-N 302.175 4.076 30 40 DIEB COc1ccc(/C=N/c2ccc(C(=O)N3CCCCC3)cc2)cc1 1027721 ZXSGIUQRFZUYPN-RCCKNPSSSA-N 322.408 4.072 30 40 DIEB N#Cc1cc(-c2ccccc2)nnc1Oc1ccc(Cl)cc1 1390965 OBEHIKYYEWVXBA-UHFFFAOYSA-N 307.740 4.461 30 40 DIEB C#CCOc1ccc(-c2nc3ccccc3s2)cc1OCC 2146218 IVDFFVIBKOSZGQ-UHFFFAOYSA-N 309.390 4.374 30 40 DIEB O=C(/C=C/c1c(F)cccc1Cl)c1ccccc1N1N=N1 5277871 QRIQBLFKLSIFRU-CMDGGOBGSA-N 301.708 4.477 30 40 DIEB Cc1cc(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)c2ccccc2n1 13207093 VLECUGDWUUPILN-NBGMOQMUSA-N 322.324 4.156 30 40 DIEB CCCCCCCCOc1cc(O)c(C2=NCCN2)cc1Cl 103011662 PVPQZSIVCKRXIO-UHFFFAOYSA-N 324.852 4.135 30 40 DIEB Cc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1 575361858 NZDBNWMFVGCKET-UHFFFAOYSA-N 306.152 4.150 30 40 DIEB Clc1ccc(/C=N/Oc2ncnc3ccccc23)c(Cl)c1 38039 GCPXQZMUTYVCSA-DNTJNYDQSA-N 318.163 4.350 30 40 DIEB C=CCn1cnc2sc(C)c(-c3ccc(Cl)cc3)c2c1=O 149254 YXKOJAUBOMEZRK-UHFFFAOYSA-N 316.813 4.273 30 40 DIEB COc1ccc(/C=N/c2ccccc2F)cc1Br 351149 OCGMOTATKNRDID-RQZCQDPDSA-N 308.150 4.347 30 40 DIEB Cc1ccc(CNc2oc(-c3ccccc3C)nc2C#N)cc1 535980 LXSDILXTHCCULT-UHFFFAOYSA-N 303.365 4.442 30 40 DIEB N#Cc1c(S)nc(-c2cccc(Cl)c2)c2c1CCCC2 3228796 ANSJTHQGUNSBIR-UHFFFAOYSA-N 300.814 4.441 30 40 DIEB CC(C)N(CCC#N)C(=S)Nc1cccc(C(F)(F)F)c1 5732516 QZJWBKXLENZBCP-UHFFFAOYSA-N 315.364 4.026 30 40 DIEB Oc1ccc(Cl)cc1/C=N\Nc1nc2ccccc2s1 17299422 KFZHXJWTUXWXRM-PXNMLYILSA-N 303.774 4.101 30 40 DIEB N#Cc1ccc(-c2cnc(-c3ccc(Cl)cc3)s2)nc1O 43796807 QHQXNFPLFHBPCN-UHFFFAOYSA-N 313.769 4.103 30 40 DIEB COc1ccc(OC)c(/C=C/C(=O)c2cccc(Cl)c2)c1 71976997 FBRCIOKZVWWGEF-SOFGYWHQSA-N 302.757 4.253 30 40 DIEB CCCC(=O)Nc1ccc2nc(N/N=C(/C)CC)sc2c1 72229638 MDJYCUZYSFJYHP-ZDLGFXPLSA-N 304.419 4.233 30 40 DIEB O=C(Oc1ccc(/C=N/c2ccc(F)cc2)cc1)c1ccco1 100310024 LBLFOERSPSDPRO-UDWIEESQSA-N 309.296 4.389 30 40 DIEB C=C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C 104395611 BFJGDRRSEQORFA-NXNFSMPISA-N 312.453 4.468 30 40 DIEB Cc1cccc2c1NC(=O)/C2=N\Nc1cccc(Cl)c1Cl 223731583 OPNPGACTEBLMOI-UHFFFAOYSA-N 320.179 4.070 30 40 DIEB Cc1cccc(C)c1NC(=O)Cn1c(C)c(C#N)c2ccccc21 555488 VSYVGHFBFQFVGV-UHFFFAOYSA-N 317.392 4.077 30 40 DIEB C[C@@H](CN(C)C)C(/C=C/c1ccccc1)=N\Nc1ccccc1 5759001 TXBAASCQNLBKGH-MAAMZWDHSA-N 307.441 4.366 30 40 DIEB CC(C)(C)c1ccc(-c2cc(-c3ccco3)[nH]c(=O)c2C#N)cc1 16323278 JVQHUBCFDULLCJ-UHFFFAOYSA-N 318.376 4.471 30 40 DIEB CCCCNc1nc(C(C)C)c2c(c1C#N)CC(C)(C)OC2 20827774 YPVSHAMSRVGIIM-UHFFFAOYSA-N 301.434 4.140 30 40 DIEB C=CCOc1ccccc1C(=O)Nc1ccc2ccccc2n1 45053909 DWARMXABYLTUBU-UHFFFAOYSA-N 304.349 4.052 30 40 DIEB C[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12 118926356 HZWZHWTZLZZBFF-IFMMWYRXSA-N 302.458 4.125 30 40 DIEB COc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#N 289576 LOJFWFFUKQLNAF-UHFFFAOYSA-N 304.324 4.435 30 40 DIEB C[C@H](C#N)Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 3465741 YSQATPGUTRRYFK-GFCCVEGCSA-N 324.384 4.078 30 40 DIEB O=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccccc1Cl 12927895 ZXYLEGSWCXEHRF-ZHACJKMWSA-N 308.768 4.422 30 40 DIEB CCN(Cc1ccncc1)/C(S)=N/c1ccc(Cl)cc1 13684455 XJTNJSDPZYNPNX-UHFFFAOYSA-N 305.834 4.174 30 40 DIEB C(=N/c1ccc2c(c1)OCO2)\c1ccc(N2CCCCC2)cc1 977338 VPBVRXJFFRRTEI-DEDYPNTBSA-N 308.381 4.156 30 40 DIEB C=CC[C@@]1(O)C[C@@H](c2ccco2)N[C@H](c2ccco2)[C@@H]1CCC 5216275 HAJGRIJELRSGMX-STEAMIEHSA-N 315.413 4.372 30 40 DIEB CCN(CC)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1 62355 GNOLJENCURDWRO-LFIBNONCSA-N 303.387 4.253 30 40 DIEB N#Cc1nc(-c2ccccc2)nc2[nH]c(-c3ccccc3)c(C#N)c12 534650 PDSDPDKFFGLOGR-UHFFFAOYSA-N 321.343 4.035 30 40 DIEB COc1cc(C(=O)/C=C/c2ccc3ccccc3c2)ccc1O 8322763 OAGVNDJNFSRJHP-JXMROGBWSA-N 304.345 4.450 30 40 DIEB N#C[C@H](C(=O)C1(c2ccccc2)CCC1)c1nc2ccccc2o1 54734188 SYHZHXQUTULOGD-OAHLLOKOSA-N 316.360 4.126 30 40 DIEB N#CC1(NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)CCCC1 78757327 RWENTJXOPWYSEK-UHFFFAOYSA-N 322.195 4.041 30 40 DIEB N#Cc1cn(-c2cc(Br)ccc2F)c2ccccc12 95915662 KUFMAOVUKURNFC-UHFFFAOYSA-N 315.145 4.404 30 40 DIEB C[C@@H]1CCc2c(sc(/N=C/c3ccc4c(c3)OCO4)c2C#N)C1 100551105 HYEBISGQKDCLRJ-GXBAXFRPSA-N 324.405 4.224 30 40 DIEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N\c1ccccc1C#N 164109 BSBKEHJHEHPUDN-MTJSOVHGSA-N 320.783 4.456 30 40 DIEB COc1ccc(C2=CC(=O)C[C@@H](c3ccc(OC)cc3)C2)cc1 446850 AGEKBMLRLTVUGG-KRWDZBQOSA-N 308.377 4.234 30 40 DIEB C[C@H](C1CC1)N(Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 51259827 LSOMKKIMDFLUGC-OAHLLOKOSA-N 319.408 4.391 30 40 DIEB Cc1ccsc1C(=O)[C@@H](C#N)C(=O)c1c(C)[nH]c2ccccc12 103503220 NTVUATGOMIKQPI-ZDUSSCGKSA-N 322.389 4.052 30 40 DIEB O=[N+]([O-])c1cccc(/C=N\c2ccc(Cl)cc2Cl)c1O 409074811 RXBYNVSRRCMWTH-APSNUPSMSA-N 311.124 4.358 30 40 DIEB O=[N+]([O-])c1cc(/C=N/c2cc(Cl)ccc2O)ccc1Cl 224132 CLURVFGXBGNBKA-FRKPEAEDSA-N 311.124 4.358 30 40 DIEB CCCCCCCn1cnc2ccc(Br)cc2c1=O 1775326 GSLRJAHPNKNXEE-UHFFFAOYSA-N 323.234 4.129 30 40 DIEB COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@@H]1C)C2=O 2161540 VCIVWQWVRSZILN-FGHSJCFPSA-N 320.344 4.019 30 40 DIEB biogenic Cc1cc(C)c2c(c1)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)CC2 2632703 JJJJVZNLJWBHKS-XNTDXEJSSA-N 307.349 4.424 30 40 DIEB Cc1ccc(-c2cc(Nc3ccccc3C#N)nc(C)n2)cc1 15859116 ZJAISTRCSLPBEH-UHFFFAOYSA-N 300.365 4.376 30 40 DIEB C[C@H](CC(=O)[C@H](C#N)c1nc2ccccc2o1)c1ccccc1F 71862771 WTXYLNXXCVYMOY-OCCSQVGLSA-N 322.339 4.337 30 40 DIEB C=CCOc1ccc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1 219643224 LAPSMUIFDVVORI-INIZCTEOSA-N 309.409 4.359 30 40 DIEB Cc1ccc(Cc2c(N)cc(C#N)n2Cc2ccccc2F)cc1 225854705 KUVORTXCCJAZQC-UHFFFAOYSA-N 319.383 4.029 30 40 DIEB Fc1ccccc1/C=N\n1c(C2CCCCC2)n[nH]c1=S 1261533 NUBVSCDGQJXYPC-YVLHZVERSA-N 304.394 4.010 30 40 DIEB Clc1c2ccccc2c(/C=N/n2cnnc2)c2ccccc12 3255076 MYFYRHLYTTXYIX-ZVBGSRNCSA-N 306.756 4.120 30 40 DIEB C=CCOc1ccccc1/C=N/NCc1ccccc1Cl 8811746 SJOUWQPNILGTTA-DEDYPNTBSA-N 300.789 4.029 30 40 DIEB COc1ccc(/C=C\C(=O)c2ccc3ccccc3c2)cc1O 33378786 VGJNBNUZUHCBNY-POHAHGRESA-N 304.345 4.450 30 40 DIEB Cc1ccc(SCC(=O)NC2(C#N)CCCCCC2)cc1C 40050493 QDFLSPCYUYSGEG-UHFFFAOYSA-N 316.470 4.128 30 40 DIEB CCOc1ccc(C(=O)/C=C/Nc2cc(F)cc(F)c2)cc1 51318839 LYVVLNRKWVITBH-BQYQJAHWSA-N 303.308 4.172 30 40 DIEB CC(C)N(CCC#N)C(=O)c1sc2ccccc2c1Cl 58162920 PBHLXNCPHQQTDP-UHFFFAOYSA-N 306.818 4.319 30 40 DIEB CCCOc1ccc(C/N=C/c2cc(Cl)ccc2O)cc1 98212991 DSIMYOMEBJWCTF-XDHOZWIPSA-N 303.789 4.454 30 40 DIEB C=CCOc1ccc(C(=O)N[C@@H](C)c2cc(C)ccc2C)cc1 113955865 QCYREASBFMZYAK-INIZCTEOSA-N 309.409 4.359 30 40 DIEB C=CCOc1ccc(CNCCc2c[nH]c3ccccc23)cc1 4488637 OJPQIVYELROMAB-UHFFFAOYSA-N 306.409 4.065 30 40 DIEB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(CC#N)cc2)c1 17368320 WFORFYRUFMWPLW-UHFFFAOYSA-N 322.408 4.202 30 40 DIEB C=CC/N=C/c1ccc2oc(C(=O)OCC)c(C)c2c1Cl 17903279 OFZUUDRPJBZAQV-GIJQJNRQSA-N 305.761 4.176 30 40 DIEB C(=N/CC/N=C/c1c[nH]c2ccccc12)\c1c[nH]c2ccccc12 104264007 CCQRXDIXFASIRB-XHQRYOPUSA-N 314.392 4.187 30 40 DIEB CCC[N+](/C=C/C(=O)c1ccc(OC)cc1)(CCC)CCC 2557626 AYFJVQSDJPGMMF-FOWTUZBSSA-N 304.454 4.438 30 40 DIEB N#CCCn1cc(C(=O)CSC2CCCC2)c2ccccc21 5635772 YUPGUKAYLXIXOH-UHFFFAOYSA-N 312.438 4.413 30 40 DIEB N#C[C@@H](C(=O)Nc1ccccc1)c1nc(-c2ccccc2)cs1 89851277 ZIKUZLKAXYUTHD-HNNXBMFYSA-N 319.389 4.056 30 40 DIEB C=CCOC(=O)c1ccc(OCc2ccccc2)c(Cl)c1 216812445 XXXUAXOEJPWOID-UHFFFAOYSA-N 302.757 4.262 30 40 DIEB CC[C@H](C)Oc1ccccc1C=C1C(=O)c2ccccc2C1=O 408914531 YIGBTKTYNUNENQ-ZDUSSCGKSA-N 306.361 4.327 30 40 DIEB C=C(Br)CCc1ccc(Br)c(F)c1 1080935586 RNWZLWCDIWXVKD-UHFFFAOYSA-N 307.988 4.429 30 40 DIEB CN(C)C[C@@H]1CCC/C(=C\c2ccc(Cl)c(Cl)c2)C1=O 6003750 XZHSEFMXDPDUKO-RPHSKFLZSA-N 312.240 4.308 30 40 DIEB Cc1cccc2c1N=C(O)/C2=N\Nc1nc2ccccc2s1 6672892 VPBNCTNJVGXCOI-UHFFFAOYSA-N 308.366 4.023 30 40 DIEB O=C(/C=C/c1ccccc1)c1cc(Br)ccc1F 83205249 AHWDVKPLROKWIT-RMKNXTFCSA-N 305.146 4.484 30 40 DIEB CCC(C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O 100930740 WZFOYJQXRXGQTM-UHFFFAOYSA-N 320.429 4.415 30 40 DIEB CCCCCCCCS(=O)(=O)[C@H]1CCCCCC/C1=N\O 103013229 CSGBVAMBSRWGTF-UYTDBDHRSA-N 317.495 4.315 30 40 DIEB C=CCc1cc(C(=O)NC(C)(C)Cc2ccccc2)ccc1OC 224132394 HIUOMGUZHMGHGZ-UHFFFAOYSA-N 323.436 4.175 30 40 DIEB N#C/C(=N/Nc1ccc(Cl)cc1)c1nc2ccccc2s1 6890671 MXJLNUHAGMEXJF-MOSHPQCFSA-N 312.785 4.289 30 40 DIEB CCCCCC(=O)[C@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 58313185 AGWDCCDPQZIKTM-HNNXBMFYSA-N 323.421 4.438 30 40 DIEB O=C1Nc2ccccc2Oc2ccc(/N=C/c3ccco3)cc21 109856498 RFPYQNGHCWEQRQ-YBFXNURJSA-N 304.305 4.388 30 40 DIEB CC(C)Cc1c(N)cc(C#N)n1Cc1cccc2ccccc12 225856985 NDVVHRZPXKVOTD-UHFFFAOYSA-N 303.409 4.342 30 40 DIEB Cc1cc(N2CCOCC2)ccc1/C=N\c1ccccc1Cl 409068175 FYKRICUSSLSVNX-MOSHPQCFSA-N 314.816 4.236 30 40 DIEB C=CCn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21 2242101220 XBVPAGLILYEOGS-UHFFFAOYSA-N 312.756 4.095 30 40 DIEB O=C(O)C#CC1=CCC(c2ccccc2)(c2ccccc2)CC1 3844262 UHEWXZCRVGIAGV-UHFFFAOYSA-N 302.373 4.171 30 40 DIEB biogenic CSc1nc(NC2CCCCC2)c(C#N)c(-c2ccccc2)n1 7995255 YLGFFDAWYDMFTN-UHFFFAOYSA-N 324.453 4.482 30 40 DIEB CC[C@@H](C)c1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 13548809 AUECHMFWNGNVHN-VDCVXVNISA-N 314.341 4.270 30 40 DIEB COC(=O)c1cccc(/N=C\c2c(C)n(C)c3ccccc23)c1C 408848242 RMIYEDNBORBOBM-MTJSOVHGSA-N 320.392 4.332 30 40 DIEB CN(C)c1ccc(-n2cccc2/C=N\OCc2ccccc2)cc1 408859760 YUDBUEXMVKPJOE-QNGOZBTKSA-N 319.408 4.094 30 40 DIEB C=C(C)CSc1nnc(Nc2ccccc2OCC)s1 2619520 WWOLSJPCBDWDIU-UHFFFAOYSA-N 307.444 4.349 30 40 DIEB Nc1ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 3037113 ODNSTTKMCKKBOI-UHFFFAOYSA-N 311.147 4.194 30 40 DIEB CCn1cnnc1SCc1ccc(-c2ccccc2C#N)cc1 14185358 GQTWZWHWBZCOSM-UHFFFAOYSA-N 320.421 4.129 30 40 DIEB C=CCOc1cc(C(=O)NCc2ccccc2C)cc2occc12 72240228 PJNMLFKODZCUGD-UHFFFAOYSA-N 321.376 4.236 30 40 DIEB Cc1ccccc1[C@H](C)NC(=S)Nc1ccc(CC#N)cc1 225753039 CZJAYJAIAJZDKA-AWEZNQCLSA-N 309.438 4.109 30 40 DIEB COc1cc2ccccc2cc1C(=O)OCc1ccc(C#N)cc1 3556052 QUPLUPURUGRLBF-UHFFFAOYSA-N 317.344 4.077 30 40 DIEB CC1(C)CC(=O)C(SC2=C(O)CC(C)(C)CC2=O)=C(O)C1 5231344 MOUDNIMDHLSOPN-UHFFFAOYSA-N 310.415 4.037 30 40 DIEB Cc1sc2ncnc(N/N=C/c3ccc(F)c(F)c3)c2c1C 8284637 RZHCJSRVVBHKAJ-CGOBSMCZSA-N 318.352 4.032 30 40 DIEB CC(/C=C1/Cc2ccccc2C1=O)=C\C=N\N(C)c1ccccc1 17064574 SBPVXQDVGFQDML-BCASHXKPSA-N 316.404 4.420 30 40 DIEB C=CCN1C(=O)c2ccccc2N[C@]1(C)CCc1ccccc1 58159883 QZVIILRKWVMIHK-FQEVSTJZSA-N 306.409 4.089 30 40 DIEB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(CC#N)cc1 222980534 SOEXXDLNJFLPPK-IBGZPJMESA-N 322.408 4.166 30 40 DIEB COc1ccc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc1C 408976698 BWFFDWMILZJDJD-UHFFFAOYSA-N 315.376 4.187 30 40 DIEB C#CCOc1ccc(CNc2cc(C)ccc2C)cc1OCC 409132683 LHXZYJORIAFANK-UHFFFAOYSA-N 309.409 4.326 30 40 DIEB C=C(C)[C@@H]1Cc2c(C)nn(-c3cc(C)c4ccccc4n3)c2C1 337347 XPSPLKLANDQAJW-OAHLLOKOSA-N 303.409 4.328 30 40 DIEB N#C[C@@H](CC(=O)c1ccc(Br)cc1)c1ccccc1 1759373 ALNSGKRLPBRPMD-CQSZACIVSA-N 314.182 4.329 30 40 DIEB COc1ccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 33340253 HZKIPDQSEBVKMM-CPNJWEJPSA-N 307.393 4.189 30 40 DIEB Cc1ccc(/N=C/c2c(C)n(C)c3ccccc23)cc1[N+](=O)[O-] 59249581 WEMZKGZXVCYIGD-YBFXNURJSA-N 307.353 4.454 30 40 DIEB CC(C)(C)OC(=O)Nc1ccc(Oc2ccnc(C#N)c2)cc1 70453886 ROOPPJUDIVRTAN-UHFFFAOYSA-N 311.341 4.093 30 40 DIEB N#Cc1ccc(Cn2c(-c3cscn3)nc3ccccc32)cc1 101207562 AMZGRGAKWORPDJ-UHFFFAOYSA-N 316.389 4.080 30 40 DIEB CN1[C@@H](c2ccccc2)[C@H]2CCC[C@@H](C2=NN)[C@@H]1c1ccccc1 229862302 AZCIWMNOPWJILR-QIJZPMMNSA-N 319.452 4.145 30 40 DIEB C[C@@H]1C[C@@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O 263600097 JQIGNJUHWXILBM-YBBKKWCSSA-N 302.458 4.125 30 40 DIEB COc1ccc(C/N=C\c2ccc(N3CCCC3)cc2C)cc1 408960853 OUZFWNMGMZPXAT-QNGOZBTKSA-N 308.425 4.223 30 40 DIEB N#Cc1c(CSc2ncnc3sccc23)cn2ccccc12 14182091 MYCLPZFPXKCDQP-UHFFFAOYSA-N 322.418 4.108 30 40 DIEB CCCCNc1nc(SC)nc(-c2ccc(C)cc2)c1C#N 19820643 PLRPBIUDVDAFRE-UHFFFAOYSA-N 312.442 4.258 30 40 DIEB C=CCOc1ccc(C(=O)Nc2cc(-c3ccccc3)no2)cc1 27664318 ZMCKVXCJIIVYLU-UHFFFAOYSA-N 320.348 4.159 30 40 DIEB Cc1ccsc1/C=N/Nc1nc2ccccc2nc1Cl 32647165 DBKGZHPZEPHUHM-LZYBPNLTSA-N 302.790 4.099 30 40 DIEB COc1ccc(Cl)cc1Nc1nc(/C(C)=N/O)c(C)s1 33715821 GUXFQQIRVYKRJM-REZTVBANSA-N 311.794 4.055 30 40 DIEB COC(=O)c1ccc(C)c(/N=C/c2cccn2-c2ccccc2)c1 59678527 OAMWERQRGZGAKS-KGENOOAVSA-N 318.376 4.323 30 40 DIEB CCOc1cc(/C=N\O)cc(Cl)c1OCc1ccccc1F 100250341 FLIDMDWWUFKIAD-OCKHKDLRSA-N 323.751 4.265 30 40 DIEB N#C[C@H](C(=O)c1ccc(Cl)cc1)C(=O)c1coc2ccccc12 101112041 DZVFNOLCJNHWBK-CQSZACIVSA-N 323.735 4.292 30 40 DIEB C=CCOc1ccc(NC(=S)NCc2cccc(C)c2)cc1 225428063 GTDDRWUWMFARBK-UHFFFAOYSA-N 312.438 4.046 30 40 DIEB Cc1cc(N2CCOCC2)ccc1/C=N\c1ccc(Cl)cc1 409069841 XDXBYOQMMDOXSF-MOSHPQCFSA-N 314.816 4.236 30 40 DIEB Cc1ccccc1/C=C1/CN(C)C/C(=C\c2ccccc2C)C1=O 23230517 UIVIGAYSWQMFGB-AYRZQKSOSA-N 317.432 4.285 30 40 DIEB Cc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc(C)c1O 108014780 QZKGFIDQHQIEBX-CAOOACKPSA-N 304.733 4.321 30 40 DIEB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)n2c(nc3ccccc32)c1C#N 83690 KAAGQXWQHHUCBP-ZIAGYGMSSA-N 318.424 4.150 30 40 DIEB C[C@H]1C(=O)[C@](c2cccs2)(C2CCCCC2)CC[N+]1(C)C 1593239 ZFFYEAFAROICEQ-KSSFIOAISA-N 306.495 4.004 30 40 DIEB C=CCc1ccccc1OCCSc1nc2ccccc2[nH]1 9191656 JZFGLGARSTYZFD-UHFFFAOYSA-N 310.422 4.463 30 40 DIEB C=CC[C@]1(O)C[C@H](c2ccco2)N[C@@H](c2ccco2)[C@@H]1CCC 13110722 HAJGRIJELRSGMX-SFUIVIKGSA-N 315.413 4.372 30 40 DIEB Cc1cc(Nc2ccccc2O)n2c(nc3ccccc32)c1C#N 16946309 NIMDPMSSGYOJOU-UHFFFAOYSA-N 314.348 4.117 30 40 DIEB Fc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1Cl 409095248 HDHXGNYROSROOL-UDWIEESQSA-N 318.779 4.066 30 40 DIEB CCCCCCCCCC(=O)C(=O)c1ccc(O)c(C)c1O 1563295 ZVGSUPBEOIKYOP-UHFFFAOYSA-N 306.402 4.299 30 40 DIEB C[C@H](NC1=CC(=O)CC(C)(C)C1)C1C2CC3CC(C2)CC1C3 4396471 BQZVZROLIAJWJU-CYFGEWFFSA-N 301.474 4.310 30 40 DIEB CCCCc1n[nH]c(=S)n1/N=C/C(C)=C\c1ccccc1 5850362 ZJLKAAOCLAMSRB-RTNVFWHRSA-N 300.431 4.221 30 40 DIEB N#Cc1ccccc1CSc1cc(-c2ccccc2)ncn1 12016972 FTIGQDYHPYZTPR-UHFFFAOYSA-N 303.390 4.308 30 40 DIEB Cc1cccc(N2CCC/C2=N\C(=S)Nc2ccccc2)c1 16740064 AENOLAUTQYRAFA-LVZFUZTISA-N 309.438 4.391 30 40 DIEB O=C(/C=C\c1ccccc1)c1cc(Br)ccc1O 17315903 JPVAYWFGQZDOGG-VURMDHGXSA-N 303.155 4.051 30 40 DIEB CC(C)c1cccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1 44842373 SQCILMDUTQKZCA-CMDGGOBGSA-N 309.365 4.347 30 40 DIEB CC1(C)[C@@H]2CC=C(/C=N\Nc3c(F)c(F)nc(F)c3F)[C@H]1C2 84668231 DOVAPWKKNHJXIX-BSMCDQLHSA-N 313.298 4.028 30 40 DIEB N#Cc1ncc(Br)cc1CCc1cccc(Cl)c1 135658241 CGJTYEWHOUWBSM-UHFFFAOYSA-N 321.605 4.154 30 40 DIEB C=CCOc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1 223229435 RHYDTCZUVBEPOQ-OAHLLOKOSA-N 321.420 4.231 30 40 DIEB N#CC(C#N)[C@H](CC(=O)c1ccccc1)c1ccccc1Cl 261735 PMYFXTMTUQPYFQ-INIZCTEOSA-N 308.768 4.360 30 40 DIEB C=C[C@H](Sc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 478209 HNAGUENVJHZTTH-QGZVFWFLSA-N 318.463 4.382 30 40 DIEB Cc1cc(/C=N/c2ccc(N(C)C)cc2)ccc1N1CCCC1 561170 LGAJYIFSUMPSAB-RCCKNPSSSA-N 307.441 4.412 30 40 DIEB Clc1ccc(/C=N/Nc2nc3cc(Cl)ccc3[nH]2)cc1 5072629 ROROREBKJMMDHZ-CAOOACKPSA-N 305.168 4.316 30 40 DIEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1 13016223 XAIRGFXTUNZXTA-RGEXLXHISA-N 318.376 4.058 30 40 DIEB O=[N+]([O-])c1cccc(/C=N/c2ccccc2Br)c1 101110426 FLSZSGPXPUXJRW-OQLLNIDSSA-N 305.131 4.108 30 40 DIEB CCCCCCCCCCCCNC(=O)C(=O)NC1CCCC1 408708340 XYHKFEKKAQMEDE-UHFFFAOYSA-N 324.509 4.082 30 40 DIEB CCOC(=O)c1cccc(N/C=C/C(=O)c2ccc(CC)cc2)c1 409102305 RSMITZRWTJVUQO-OUKQBFOZSA-N 323.392 4.234 30 40 DIEB C=CCN1C(=O)S/C(=C/c2cccn2-c2ccc(C)cc2)C1=O 409107440 PVDKOVDXZIHGLI-FOWTUZBSSA-N 324.405 4.008 30 40 DIEB C=CCc1cc(CO)cc(OCC)c1OCc1cccc(F)c1 409115979 KMMHCAUTJGGIBW-UHFFFAOYSA-N 316.372 4.024 30 40 DIEB C=CCSc1nc2ccccc2c2nc(-c3ccccc3)nn12 2242246 NXWCYCWQFBJNRF-UHFFFAOYSA-N 318.405 4.223 30 40 DIEB CSc1sc(C)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1 4855203 GGHNHQYSJIQPNE-RIYZIHGNSA-N 307.400 4.133 30 40 DIEB CC(C)(C)n1cc(C#N)c2cc(CNCc3cccs3)cnc21 48353518 CRIHDNIAGBHJHR-UHFFFAOYSA-N 324.453 4.014 30 40 DIEB CC[C@@H](C)C(=O)[C@H](C#N)c1nc(-c2ccc(OC)cc2)cs1 58305045 MWSJJAFIJDZTQZ-RISCZKNCSA-N 314.410 4.041 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC4(CC4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O 118919271 IFIMOKPOZBFPSW-CNFQODSWSA-N 314.469 4.269 30 40 DIEB CC[N+](CC)(CC)CC(F)(F)C(F)(F)C(F)(F)C(F)F 1565685479 FAPWSHCATXUDLD-UHFFFAOYSA-N 316.256 4.034 30 40 DIEB Clc1cnc(N/N=C/c2c[nH]c3ccccc23)c(Cl)c1 5904282 WPRFQEJPZPGWGD-FBCYGCLPSA-N 305.168 4.316 30 40 DIEB CCn1c(C)c(/C=N/Nc2nc3ccccc3[nH]2)c2ccccc21 6606275 INFASVUSYATNIB-UDWIEESQSA-N 317.396 4.292 30 40 DIEB Cc1ccc(/N=C2\SCCN2c2nc3ccccc3[nH]2)cc1C 6650579 IAYLGDVKUJDSPV-HNENSFHCSA-N 322.437 4.421 30 40 DIEB O=[N+]([O-])c1cccc(N/N=C/c2cccc(C(F)(F)F)c2)c1 7779804 DEEJTCNOAKOSJP-GIJQJNRQSA-N 309.247 4.060 30 40 DIEB CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1ccccc1C#N 12987071 CQEAIPWGOHUEFR-IWAYRVGRSA-N 322.433 4.169 30 40 DIEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(Cl)cc1 13476316 PSJPEWUWJQXGMU-UVTDQMKNSA-N 314.797 4.232 30 40 DIEB CCCN(CCC#N)C(=S)Nc1ccc(Cl)c(Cl)c1 19691484 BBCDRYDCJBBDSC-UHFFFAOYSA-N 316.257 4.316 30 40 DIEB CC(C)NC(=O)Nc1ccc(C(=O)/C=C/c2ccsc2)cc1 36832194 IVXLTYSLIKGURG-FPYGCLRLSA-N 314.410 4.174 30 40 DIEB Cc1ccc(C(=O)/C=C/c2ccccc2OCc2cccnc2)o1 44026267 SMMWRBZRCZKOQB-MDZDMXLPSA-N 319.360 4.458 30 40 DIEB Cc1ccc(Cl)cc1/N=C/c1ccc(O[C@H](C)C(=O)O)cc1 59303494 CMWHJHGGYRSZQO-AINDZBIGSA-N 317.772 4.251 30 40 DIEB C=CCOC(=O)c1cccc(OCc2ccccc2Cl)c1 216800481 WJNGVBPLAUQYCF-UHFFFAOYSA-N 302.757 4.262 30 40 DIEB Cc1cc(C(F)(F)F)c(C#N)c(Oc2ccc(F)cc2F)n1 4052750 BNHWTCLEANABPV-UHFFFAOYSA-N 314.213 4.351 30 40 DIEB Cc1ccc(S(=O)(=O)O[C@@H]2CCC[C@@H]3CCCC[C@@H]32)cc1 4990584 NESBIDLAHABETR-BHYGNILZSA-N 308.443 4.059 30 40 DIEB CSc1nc(NC2CCCC2)c(C#N)c(-c2ccc(C)cc2)n1 19820671 VVVFMEXYDVJHQC-UHFFFAOYSA-N 324.453 4.400 30 40 DIEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cc(OC)ccc1OC)C2 27232868 NPXCGKOTIVSUNS-BFUOFWGJSA-N 315.413 4.025 30 40 DIEB N#Cc1cccc(/C=C2/CC/C(=C\c3cccc(C#N)c3)C2=O)c1 98002995 ISDWGSJXSGXWTI-UHWBUFEVSA-N 310.356 4.260 30 40 DIEB C#CCOc1ccc(CNc2ccccc2CC)cc1OCC 409118544 RCWSEFGULMJCLP-UHFFFAOYSA-N 309.409 4.272 30 40 DIEB CS/C(=N\c1ccccc1)N(C)c1cnc(SC)s1 6490404 WOQAZZIYBWGXNT-QINSGFPZSA-N 309.485 4.352 30 40 DIEB Cc1c(Cl)cccc1Nc1nnc(SCCC#N)s1 8353714 KAHKPJRIZZFCDF-UHFFFAOYSA-N 310.835 4.249 30 40 DIEB O=C(/C=C/c1cccc(O)c1)c1cccc(Br)c1 13141573 IBMIEDSHACQTBH-BQYQJAHWSA-N 303.155 4.051 30 40 DIEB CC(=O)Nc1ccc(/C(C)=N/Nc2nc3ccccc3s2)cc1 15011836 JDVVJYSOPAYZFZ-RGVLZGJSSA-N 324.409 4.091 30 40 DIEB N#CCc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 15030151 PCNDLRHHZVKZKL-UHFFFAOYSA-N 305.164 4.312 30 40 DIEB N#CCN(C(=O)c1cc2sc3ccccc3c2s1)C1CC1 65895171 XPHSPIJQFICCCP-UHFFFAOYSA-N 312.419 4.244 30 40 DIEB C[C@H]1CCc2c(sc(NC(=O)[C@H]3C[C@@H]4CC[C@@H]3C4)c2C#N)C1 100447339 LUMIUGYARCZIEF-SFTQSGBHSA-N 314.454 4.119 30 40 DIEB CC1=C(/N=N/c2c(O)cccc2O)C(=O)[C@@H](c2ccccc2)[C@H]1C 1554504443 RYOGOYHSPISXMH-UWQPBCOBSA-N 322.364 4.458 30 40 DIEB CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCC(C)CC1 30882519 IGZOWMGSMRLDLH-QYZOEREBSA-N 316.489 4.403 30 40 DIEB biogenic,in-vitro N#CC1(OC(=O)c2ccc(-c3ccccc3Cl)o2)CCC1 79059633 XTRUVVJXJWXVNZ-UHFFFAOYSA-N 301.729 4.203 30 40 DIEB CCc1cc(C#N)c(NC(=O)[C@@H]2CCCc3ccccc32)s1 79263608 JPEGYFVIZWTUOH-MRXNPFEDSA-N 310.422 4.241 30 40 DIEB CCCCCCCCCCSc1ncnc2c1ncn2CO 1657387 SMVQEUVHAWCDDL-UHFFFAOYSA-N 322.478 4.009 30 40 DIEB CCc1nc(NCCc2ccccc2)c(C#N)c2c1CCCC2 19708365 CAEJYRNDGNWWQA-UHFFFAOYSA-N 305.425 4.049 30 40 DIEB C#Cc1cccc(NC(=O)[C@H](C)Oc2cccc(C(C)C)c2)c1 59300448 WEYQDAFAKVIMNQ-HNNXBMFYSA-N 307.393 4.197 30 40 DIEB COc1ccc(-n2cccc2/C=N/c2ccc(C#N)cc2)cc1 408953383 PDPWIVKJJPCVBN-KGENOOAVSA-N 301.349 4.108 30 40 DIEB O=C(/C=C/c1cc(Br)ccc1O)c1ccccc1 4280606 FNYFFVOPARYGTR-SOFGYWHQSA-N 303.155 4.051 30 40 DIEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3)S2)cc1C 12032514 ZRLLKNNUGHCVFY-WJDWOHSUSA-N 308.406 4.195 30 40 DIEB Cc1ccc(/N=C2\NC(=O)/C(=C/C=C/c3ccco3)S2)cc1 13804394 HCPCIRNFKBCMNK-RPGBBNPCSA-N 310.378 4.036 30 40 DIEB aggregator N#CCCN(C(=O)Nc1ccc(Cl)cc1)C1CCCCC1 16428296 HNLXUVPWNOTNST-UHFFFAOYSA-N 305.809 4.420 30 40 DIEB CCOC(=O)/C(=C/c1ccc(Cl)cc1)C(=O)c1ccccc1 16682024 HXBYENIUYIFHLG-FOWTUZBSSA-N 314.768 4.169 30 40 DIEB N#Cc1ccc(C(=O)N[C@H](c2cccs2)C2CCCC2)cc1 32398321 WEHKCEXVAWQFJU-KRWDZBQOSA-N 310.422 4.281 30 40 DIEB CCc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)cc1 5551568 IGCHJEJEFIMESW-ATVHPVEESA-N 322.433 4.449 30 40 DIEB CC(C)C(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1 12220076 ZFLGJTHRCFYJAL-UHFFFAOYSA-N 320.436 4.061 30 40 DIEB C=C(C)c1nc(C#N)c(N/N=C/c2ccc(Cl)c(Cl)c2)o1 27562470 NUYDNFSPBDPJOY-CNHKJKLMSA-N 321.167 4.332 30 40 DIEB Cc1ccc(/C(=N\c2ccccc2)NC(=S)N2CCCC2)cc1 36293405 KACISOFPYPPVQQ-UHFFFAOYSA-N 323.465 4.044 30 40 DIEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)o1 55175273 NUTXAABXFUTBPV-UHFFFAOYSA-N 310.740 4.135 30 40 DIEB CCCCCCCCNC(=S)N1CCc2ccccc2C1 59662026 DQKPOEYCHWUQDV-UHFFFAOYSA-N 304.503 4.280 30 40 DIEB N#Cc1cccc(NCc2ccccc2OCc2ccccn2)c1 95983160 GHGKAKNBMJCLNO-UHFFFAOYSA-N 315.376 4.144 30 40 DIEB Oc1ccccc1/C=N/Sc1ccc(Br)cc1 104156559 FSKOMUFCKGIWOS-OQLLNIDSSA-N 308.200 4.281 30 40 DIEB N#Cc1c(NC(=O)c2ccccc2Cl)sc2c1CCCC2 42264 ANNJZKXOXGLQMD-UHFFFAOYSA-N 316.813 4.404 30 40 DIEB biogenic O=CN(/C=C1\Sc2ccccc2C1=O)c1ccccc1Cl 1107310 DCLYANWZBLEUQB-DHDCSXOGSA-N 315.781 4.133 30 40 DIEB COc1ccc([C@H]2O[C@@]23CC(C)(C)c2ccccc2C3=O)cc1 1744803 SRXZBCFCVYQQHL-UYAOXDASSA-N 308.377 4.070 30 40 DIEB O=C(/C=C\Nc1ccc(Br)cc1)c1ccccc1 4701503 DINWXOROCPBAQA-KHPPLWFESA-N 302.171 4.258 30 40 DIEB CC(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1 5413380 SLCGDKQGJLPECU-WEVVVXLNSA-N 308.377 4.477 30 40 DIEB CC(=O)c1sc(N/N=C/c2ccc(C(C)C)cc2)nc1C 5504877 MMDPECUCZOLXHS-RQZCQDPDSA-N 301.415 4.224 30 40 DIEB C=CCOc1ccc(/C=N/c2ccc(OCC)cc2)cc1OC 6962524 XIGDRMJMPRKFCG-XSFVSMFZSA-N 311.381 4.409 30 40 DIEB C=CCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 8073579 WOKAIWBJLUZNTL-UHFFFAOYSA-N 305.736 4.296 30 40 DIEB Cc1c(/C=N/NCc2ccc(Cl)cc2)c2ccccc2n1C 10118862 YFPLJZQTZRXIJA-CIAFOILYSA-N 311.816 4.264 30 40 DIEB Cc1ccsc1-c1nc2cc3c(cc2c(C)c1C#N)OCO3 84257579 NWPRMZVABJSELL-UHFFFAOYSA-N 308.362 4.181 30 40 DIEB COc1ccc(C(=O)/C=C\c2c(F)cccc2Cl)c(OC)c1 96463296 LPRUFFYPROQUDJ-HJWRWDBZSA-N 320.747 4.392 30 40 DIEB N#C/C(=N\Nc1ccccc1Cl)C(=O)c1ccccc1Cl 103612466 JBQZNYZKTMZEGE-XSFVSMFZSA-N 318.163 4.168 30 40 DIEB O=C1Nc2ccccc2/C1=N/c1ccc(SC(F)F)cc1 48776 PJQXBVFFJNVXQU-UHFFFAOYSA-N 304.321 4.074 30 40 DIEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccsc1 4482058 OELUEBCHBRVAQY-KPKJPENVSA-N 320.826 4.293 30 40 DIEB C=CCNC(=O)c1cc(-c2ccc(Cl)cc2Cl)oc1C 5033057 ZEESIGGIGVLUJX-UHFFFAOYSA-N 310.180 4.478 30 40 DIEB N#Cc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1 5127984 MMQNHSGBOYXQNO-CMDGGOBGSA-N 312.166 4.217 30 40 DIEB Cc1ccc2c(c1)/C(=N/Nc1ccc(Cl)cc1Cl)C(=O)N2 58673306 SIQIMQNFYMASTF-UHFFFAOYSA-N 320.179 4.070 30 40 DIEB N#C[C@@H](C(=O)c1ccc(Cl)cc1)C(=O)c1coc2ccccc12 101112036 DZVFNOLCJNHWBK-AWEZNQCLSA-N 323.735 4.292 30 40 DIEB Fc1cc(/C=N/c2cccc(Cl)c2)ccc1N1CCOCC1 409133633 NLTPYNFQAONHIH-UDWIEESQSA-N 318.779 4.066 30 40 DIEB C=CCSc1nc(CC)nc2sc3c(c12)CC(C)(C)OC3 2322120 NAGWTHDVDXFDDI-UHFFFAOYSA-N 320.483 4.383 30 40 DIEB N#CCSc1nnc(Cc2cccs2)n1C1CCCCC1 3506394 AADVYOLRSYCRNH-UHFFFAOYSA-N 318.471 4.051 30 40 DIEB CC(=O)Oc1ccccc1C(=O)/C=C/c1ccc(Cl)cc1 4722942 DNSODJKPYVIQPJ-DHZHZOJOSA-N 300.741 4.161 30 40 DIEB O=C(O)c1cc(N/N=C/c2ccccc2Cl)ccc1Cl 4922374 VJOQMOMQIVHVMP-CAOOACKPSA-N 309.152 4.138 30 40 DIEB COc1cc(C#N)ccc1O[C@H](C)C(=O)c1cc(C)c(C)cc1C 5629758 HWRYFRCWKULQMC-OAHLLOKOSA-N 323.392 4.142 30 40 DIEB N#Cc1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2s1 6399480 BEXUZZFPSYWJNZ-UHFFFAOYSA-N 313.363 4.227 30 40 DIEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3ccccc3)S2)c1 8410966 VQHUNHDFBRBESD-WJDWOHSUSA-N 308.406 4.195 30 40 DIEB Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1-n1cccc1 14527619 FMJIUGPSDWDVNK-UHFFFAOYSA-N 315.376 4.104 30 40 DIEB N#Cc1cccc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)c1 30366850 VMXUIMPIWFBTOH-KRWDZBQOSA-N 310.784 4.189 30 40 DIEB C=CCc1ccc(OCc2nc3c(C)cccc3[nH]2)c(OC)c1 33004136 SCQBHXIDQGGIEG-UHFFFAOYSA-N 308.381 4.187 30 40 DIEB biogenic CC(C)(C)Oc1c(N)cc(C#N)n1Cc1cccc2ccccc12 225875626 FBAHBYPXHXTEGV-UHFFFAOYSA-N 319.408 4.321 30 40 DIEB Cc1ccc(Cn2c(C#N)cc(N)c2Oc2ccc(F)cc2)cc1 225882911 CCUBKORQXLRLEX-UHFFFAOYSA-N 321.355 4.230 30 40 DIEB N#Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1Cl 30757 YMNVHZVFBKEIGT-UHFFFAOYSA-N 305.164 4.046 30 40 DIEB C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)cn2)c1 5523615 OKNIIUVVBUDOKV-UHFFFAOYSA-N 309.413 4.480 30 40 DIEB C/C(=N\OC(=O)c1ccccc1F)c1ccc(-n2cccc2)cc1 16137265 WILDLQXKHLAVBM-KGENOOAVSA-N 322.339 4.197 30 40 DIEB CC(/C=C\C(=O)c1ccccc1)=C\C=N\N(C)c1ccccc1 17064580 FEUBCKZDHSELCC-PSOHZHEBSA-N 304.393 4.494 30 40 DIEB N#Cc1c(NC(=O)Nc2ccc(F)cc2F)sc2c1CCC2 27922926 CJZQHXMFDNPVCS-UHFFFAOYSA-N 319.336 4.031 30 40 DIEB CC1(C)C/C(=N/Nc2nc(-c3ccccc3)cs2)C[C@@H](O)C1 33527328 ZWOWZIFRHAYHBL-NFECSFHCSA-N 315.442 4.149 30 40 DIEB Cc1cc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c(C)n1C(C)C 41497109 RCWIJMIAXYWXQJ-HNNXBMFYSA-N 320.396 4.052 30 40 DIEB C#CCN(C(=O)Nc1nc2ccccc2s1)C1CCCCC1 65984894 MHLRZTOBRCYUOO-UHFFFAOYSA-N 313.426 4.096 30 40 DIEB Cc1sc(N/N=C\c2ccccc2O)nc1-c1ccccc1 103723526 KVSZWJBRBQPXCO-WQRHYEAKSA-N 309.394 4.270 30 40 DIEB N#Cc1ccc(-c2ccccc2)n(Cc2cccc(Cl)c2)c1=O 1402917 OCAUGDPDJICSIP-UHFFFAOYSA-N 320.779 4.089 30 40 DIEB C=CCSc1nccc(-c2ccc(Br)cc2)n1 1884079 HKXVGZSHTGSOPJ-UHFFFAOYSA-N 307.216 4.184 30 40 DIEB O=C(/C=C/c1ccc(F)cc1)c1cccc(Br)c1 5749706 PRKTUDGMPYSLFP-RMKNXTFCSA-N 305.146 4.484 30 40 DIEB C=C(C)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 7790126 VMDSIWPCDAWQQP-UHFFFAOYSA-N 310.426 4.430 30 40 DIEB N#Cc1cccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)c1 11374307 VSIJTFLYVXFDNY-UHFFFAOYSA-N 323.739 4.119 30 40 DIEB CN1/C(=C\C=N/c2ccc(C(=O)O)cc2)C(C)(C)c2ccccc21 12664358 KGGNWESWHZLPMI-YLNLGVMWSA-N 320.392 4.399 30 40 DIEB biogenic CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(CC#N)cc1 20452741 VAYOSPLEGBXBPB-SFHVURJKSA-N 322.408 4.166 30 40 DIEB CCc1cccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1 44843553 PXBFAMJVISLBHQ-ZHACJKMWSA-N 311.381 4.075 30 40 DIEB N#C[C@H](C(=O)C=C(C1CC1)C1CC1)c1ccc(C(F)(F)F)cn1 54430063 PWGYRGCKZXXJDU-AWEZNQCLSA-N 320.314 4.023 30 40 DIEB O=C1/C(=C/c2ccccc2)[C@H](N2CCCCC2)c2ccccc21 79712201 BAHQYEATYGDCKK-ZWUNQBBJSA-N 303.405 4.494 30 40 DIEB N#Cc1ccc(NCCOc2ccc(Cl)cc2Cl)cc1 12533093 UQSZVGQJAYBBRP-UHFFFAOYSA-N 307.180 4.356 30 40 DIEB C=CCOc1cc2c(cc1C/C=C\c1ccc(OC)cc1)OCO2 17175604 DKSQZUNVZVWLPI-PLNGDYQASA-N 324.376 4.245 30 40 DIEB O=C(/C=C/c1csnn1)c1ccc(-c2ccccc2F)s1 40139858 XLXLPCIXXQDCLH-AATRIKPKSA-N 316.382 4.302 30 40 DIEB C=C(C)COc1cccc(C(=O)N[C@@H](C)c2ccc(F)cc2)c1 219789778 ILTVSPUBKICXGO-AWEZNQCLSA-N 313.372 4.272 30 40 DIEB Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc(F)cc1 226706 SDTFJUMYSKGDQP-CNHKJKLMSA-N 322.723 4.460 30 40 DIEB N#Cc1ccccc1Cn1cc(C(=O)C2CC2)c2ccccc21 573742 FCMUNUBGLSYLNQ-UHFFFAOYSA-N 300.361 4.154 30 40 DIEB CCCCCCC[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 2026676 VADYAQMHULVEOU-IAGOWNOFSA-N 314.429 4.168 30 40 DIEB N#C[C@H](C(=O)c1cccc(Oc2ccccc2)c1)c1ccccn1 6831149 IDYCRHXXEFVCCM-SFHVURJKSA-N 314.344 4.364 30 40 DIEB CC1=C(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)C1=O 15164902 WTPSYXFTGTUODI-WSTZPKSXSA-N 316.441 4.305 30 40 DIEB biogenic CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1 17125633 DIJLQVWCPJVXOU-CXUHLZMHSA-N 300.408 4.474 30 40 DIEB COc1ccc(/C=N/c2ccc(Cc3ccncc3)cc2)cc1 102456586 XHQATEHGFQMSIO-PXLXIMEGSA-N 302.377 4.432 30 40 DIEB CCCCOC(=O)c1ccc(/N=C/c2cc(C)n(C)c2C)cc1 408778338 DVQWGLAZEUEIIZ-DEDYPNTBSA-N 312.413 4.349 30 40 DIEB C=CCN1C(=O)S/C(=C/c2cccn2-c2ccccc2C)C1=O 981686 CUKCAGQUXVISSW-FOWTUZBSSA-N 324.405 4.008 30 40 DIEB CC[C@H](C)Nc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2 5453484 FCKWBGAAFQBCQQ-ZDUSSCGKSA-N 318.424 4.448 30 40 DIEB CN(C)c1cccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1 18069271 TZSZMSWOYOUGTB-XSFVSMFZSA-N 320.436 4.247 30 40 DIEB N#Cc1ccccc1CNc1ccc(Br)cc1F 20045270 UTFSKYKSJSDNPG-UHFFFAOYSA-N 305.150 4.072 30 40 DIEB N#CCc1ccc(NC(=O)CCc2cccc3ccccc23)cc1 222662685 GDYMWWSVSXUACD-UHFFFAOYSA-N 314.388 4.477 30 40 DIEB COc1ccc(Sc2ccc(NC(=O)C3CC3)cc2C#N)cc1 3104537 QXEHZHRUJHTOGH-UHFFFAOYSA-N 324.405 4.067 30 40 DIEB C[C@H](C#N)OC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 3419527 FIKCCKKMWRJEHQ-LLVKDONJSA-N 319.282 4.441 30 40 DIEB Cc1cccc(C)c1/N=C1\NN=C(c2ccccc2F)CS1 7239008 BCXCYJYIXVGFHV-UHFFFAOYSA-N 313.401 4.171 30 40 DIEB aggregator O=C1/C(=C\c2ccc(O)cc2)CCC/C1=C/c1ccc(O)cc1 16952957 MGXGEFQCJBBKND-MCOFMCJXSA-N 306.361 4.318 30 40 DIEB C#Cc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1 23009700 QZVFCTASOBMAPY-UHFFFAOYSA-N 302.377 4.111 30 40 DIEB CC(C)n1c([C@@H]2CCCN(CCCCC#N)C2)nc2ccccc21 71907426 NXANTCKKYCGNDF-QGZVFWFLSA-N 324.472 4.490 30 40 DIEB CCCCCCCCc1nn2c(=O)c3ccccc3nc2s1 97941816 DJXZLAJPOOGGTM-UHFFFAOYSA-N 315.442 4.207 30 40 DIEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc(F)cc2)cc1 216886506 DDWQRHIHDSCWRT-KPKJPENVSA-N 312.340 4.147 30 40 DIEB CC(C)(C)c1ccc(C(=O)n2ccc3ccc(C#N)cc32)cc1 216961248 KECDLUCDCVWANN-UHFFFAOYSA-N 302.377 4.499 30 40 DIEB C=CCOc1cccc(NC(=S)NCc2ccc(C)cc2)c1 225311786 ZVCFYARZDIGSFQ-UHFFFAOYSA-N 312.438 4.046 30 40 DIEB CCO[P@@](=O)(C#Cc1ccccc1)[C@](C)(O)c1ccccc1 547574 CMJBTDQABTUOFJ-AVRDEDQJSA-N 314.321 4.175 30 40 DIEB CC(C)Cc1ccc(C(=O)/C=C2\C(=O)Nc3ccccc32)cc1 547650 RVHDBJNMNYWNTL-ATVHPVEESA-N 305.377 4.104 30 40 DIEB CCCCCCC(=O)/C=C/c1c(OC)cc(OC)cc1OC 1572419 UZMCGFUBKCCLCU-ZHACJKMWSA-N 306.402 4.265 30 40 DIEB Fc1ccc(/N=C(/S)SCc2ccc3c(c2)OCO3)cc1 6512120 ALASGWXHFKGQCQ-UHFFFAOYSA-N 321.398 4.405 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 12877346 VHLNMRCAXRWHOK-FMPYOAEHSA-N 305.462 4.220 30 40 DIEB biogenic,in-vitro CCc1ccc(C(=O)C[C@H](c2ccccc2)C(C#N)C#N)cc1 16161483 UUIRQMIRAQOZIV-LJQANCHMSA-N 302.377 4.269 30 40 DIEB COC(=O)c1cc(C)ccc1/C=C1/Cc2c(C)cc(C)cc2C1=O 16958827 GZXJWIVWNUYCDG-YBEGLDIGSA-N 320.388 4.221 30 40 DIEB COc1ccc2c(c1)CCc1sc(/N=C/c3cccnc3)nc1-2 59459308 IVSZELSMASYKER-RGVLZGJSSA-N 321.405 4.063 30 40 DIEB C=CCOc1ccc(C(=S)NCc2ccccc2Cl)cc1 408578211 WUWHGECRFUCDFT-UHFFFAOYSA-N 317.841 4.370 30 40 DIEB CN(C)c1ccc(/C=C/C=N/Nc2nc3ccccc3s2)cc1 408733037 DKSXGMFLESZCHV-NRNUCHLISA-N 322.437 4.473 30 40 DIEB N#Cc1cccc(C(=O)NCc2cc(-c3ccsc3)cs2)c1 1775969608 CBHOGPAWPFHOEG-UHFFFAOYSA-N 324.430 4.278 30 40 DIEB CCc1cc2c(N/N=C/c3cc4ccccc4[nH]3)ncnc2s1 5298244 GJLSWZUPCZYVGT-AWQFTUOYSA-N 321.409 4.181 30 40 DIEB COC(=O)c1ccc(/C=C/C(=O)c2ccccc2Cl)cc1 6579480 CBLQBQCNZGCBDD-DHZHZOJOSA-N 300.741 4.023 30 40 DIEB Oc1ccccc1/C=N/c1cccc(-c2nc3ncccc3o2)c1 16449090 SYSLMKYHMWIVOG-CIAFOILYSA-N 315.332 4.346 30 40 DIEB Cc1ccc(-c2c(C#N)c(=O)[nH]c3c2oc2ccccc23)cc1 4625348 WMHGIUJSXFGAGH-UHFFFAOYSA-N 300.317 4.121 30 40 DIEB O=C(/C=C/c1cccc2ccccc12)c1ccc2c(c1)OCO2 6341000 UJUCKRJZTXIXCY-CSKARUKUSA-N 302.329 4.465 30 40 DIEB CCSC1=N/C(=C\c2ccc(N(CC)CC)cc2)C(=O)S1 13547053 UNKSMPSLOKUWLD-KAMYIIQDSA-N 320.483 4.256 30 40 DIEB Cc1cc(C)n(-c2ccc3c(c2)oc2ccccc23)c(=O)c1C#N 16283325 SSJYWPYGBWCURE-UHFFFAOYSA-N 314.344 4.225 30 40 DIEB CCCCCC(/C=N\Nc1nc(=O)cc(C)[nH]1)=C\c1ccccc1 31667487 PJLHLMWDNLVTGO-PDNDKIPHSA-N 324.428 4.140 30 40 DIEB C=C[C@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]12C 72144098 CLGDBTZPPRVUII-YSDSKTICSA-N 306.490 4.473 30 40 DIEB N#Cc1cc(SC(F)(F)F)c(C(F)(F)C(F)(F)F)cn1 97950030 AYWSQWLOKZLSRM-UHFFFAOYSA-N 322.180 4.219 30 40 DIEB COc1ccc2[nH]c(S[C@@H]3CCCCCC/C3=N/O)nc2c1 100965064 IZWHIWYRCACJSN-JPVKTXQWSA-N 319.430 4.217 30 40 DIEB C=C1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(C)O)C[C@H]1O 118933745 CSAYBUZKHPFVBW-XXHSLLPRSA-N 318.501 4.307 30 40 DIEB Cc1cccc(Cc2c(N)cc(C#N)n2Cc2ccc(F)cc2)c1 225855255 OTHJCVPHIBOUOL-UHFFFAOYSA-N 319.383 4.029 30 40 DIEB COc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1 4663212 UPRMZZHVZXIXIG-RGVLZGJSSA-N 311.772 4.343 30 40 DIEB CO/N=C/c1cc(NC(=S)c2ccoc2C)ccc1Cl 6483663 QCULSUVHFJNPFU-LZYBPNLTSA-N 308.790 4.009 30 40 DIEB C=CCOc1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1 225630833 AQPICENUHQKRGZ-UHFFFAOYSA-N 307.393 4.383 30 40 DIEB CC1=NOC(=O)/C1=C/c1ccccc1OCc1cc(C)cc(C)c1 408945609 XBLAQTNHHQKTHL-WOJGMQOQSA-N 321.376 4.199 30 40 DIEB CC(C)c1ccc(/C=C2/C(=O)C(=O)c3ccccc32)cc1[N+](=O)[O-] 4150997 DJMUMRQHFGYEHW-CXUHLZMHSA-N 321.332 4.024 30 40 DIEB C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@]1(O)C3 196387349 QFVOYBUQQBFCRH-QFDSZWTGSA-N 318.457 4.155 30 40 DIEB endogenous,in-man CCCOC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F 1565661196 DDXVJXRWPTUNSX-UHFFFAOYSA-N 314.197 4.163 30 40 DIEB N#C[C@H](c1ccsc1)c1ncc(C(F)(F)F)cc1Cl 1385459 GARJBAYFPJBDRD-SECBINFHSA-N 302.708 4.471 30 40 DIEB CN(/N=C(/C(=O)c1ccccc1)c1ccccc1)c1ccccc1 5509944 VSSSARMDBQDFKN-LSDHQDQOSA-N 314.388 4.410 30 40 DIEB COc1ccc2cc(C(=O)/C=C/c3ccc(O)cc3)ccc2c1 6945652 ASVJEACQHKKBKJ-NYYWCZLTSA-N 304.345 4.450 30 40 DIEB CCOc1cc(/C=N\O)cc(Cl)c1OCc1ccc(C)cc1 11825619 NJZZQTPKDPTVFJ-GRSHGNNSSA-N 319.788 4.434 30 40 DIEB CCCC(CCC)=NNS(=O)(=O)c1ccc([C@@H](C)CC)cc1 17066520 OCTSLMVVZLQFTO-AWEZNQCLSA-N 324.490 4.435 30 40 DIEB C[C@@H](CN(C)C)C(/C=C\c1ccccc1)=N\Nc1ccccc1 17174666 TXBAASCQNLBKGH-HKDAAGMHSA-N 307.441 4.366 30 40 DIEB Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(C)o3)S2)c1 59426811 DJWFAHOXDJZKOU-DHDCSXOGSA-N 312.394 4.096 30 40 DIEB CCOc1ccc(/C=N/c2oc(C)c(C)c2C#N)c(OCC)c1 409091813 RYSLLGAXFQPNJJ-RGVLZGJSSA-N 312.369 4.316 30 40 DIEB CC[C@@H]1CCc2c(sc(NC(=O)c3ccc(C)o3)c2C#N)C1 2739263 CMQUCOXOGQRXJP-LLVKDONJSA-N 314.410 4.288 30 40 DIEB CCOc1ccc(-c2cc(-c3ccccc3)nc(N)c2C#N)cc1 19841838 NLYBITJKLRHTQA-UHFFFAOYSA-N 315.376 4.268 30 40 DIEB Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)cc1 19897375 QSMNVJIVKOCRJQ-UHFFFAOYSA-N 303.340 4.317 30 40 DIEB Cc1cccc(C/N=C/c2cc(Br)ccc2O)c1 57411998 PLUIXUXTZLANQI-LICLKQGHSA-N 304.187 4.082 30 40 DIEB CCCCCCCCNCc1cc(OC)c(OC)cc1OC 102561747 HCBZXTUHRCLAOM-UHFFFAOYSA-N 309.450 4.163 30 40 DIEB O=C(c1ccc(F)c(C(F)(F)F)c1)C(F)(F)C(F)(F)F 236158374 SDQRFHFYTWJZQN-UHFFFAOYSA-N 310.115 4.225 30 40 DIEB Cc1ccc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc1 1015864 LDBXBAUBPFUCFV-LFIBNONCSA-N 308.406 4.195 30 40 DIEB Cc1ccc2[nH]c(C)c(C3=CC(=O)c4ccccc4C3=O)c2c1 1705342 RUAXGAFIOZOHMS-UHFFFAOYSA-N 301.345 4.247 30 40 DIEB N#CCCN(C(=O)Nc1ccccc1Cl)C1CCCCC1 16450346 FVDFFSUFGIBLQT-UHFFFAOYSA-N 305.809 4.420 30 40 DIEB CCc1cc(-c2ccc(/C=N/O)o2)cc(C)c1Br 45889505 RJWIPHOJBBQFBS-LZYBPNLTSA-N 308.175 4.388 30 40 DIEB Cn1/c(=N\N=C2\CCCCc3ccccc32)sc2ccccc21 105651985 LQZUNJFPEHCWAI-SSZLYDSASA-N 321.449 4.271 30 40 DIEB N#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2Br)cc1 1406344 KFFZEDUQALGKRW-UHFFFAOYSA-N 319.114 4.021 30 40 DIEB COc1ccccc1C(=O)[C@@H]1O[C@H]1c1ccc(Cl)cc1Cl 1714701 QXAFAPYLVMDOHM-HOTGVXAUSA-N 323.175 4.325 30 40 DIEB Cc1ccc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc1 12813527 HECLIOHDBMXPQI-VAWYXSNFSA-N 305.377 4.018 30 40 DIEB CCOc1ccc(Cl)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1 58822468 YXLSTPZQTGTKAC-LICLKQGHSA-N 319.748 4.093 30 40 DIEB CCC(CC)CN(CCC#N)C(=O)Nc1ccc(F)cc1F 84727478 QXCDNENQPSVHOF-UHFFFAOYSA-N 309.360 4.149 30 40 DIEB CCCCCCCCc1nnc(NC(=O)c2cccnc2)s1 102818964 NBXGUSVQMCFUTA-UHFFFAOYSA-N 318.446 4.088 30 40 DIEB C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@]3(C(=O)O)[C@H]2CC1 252515887 OIJYUWXHFCYHAW-ZXUOCUECSA-N 316.441 4.385 30 40 DIEB biogenic,in-vitro N#Cc1ccsc1NC(=O)CCc1ccc(-c2ccccc2)o1 7989665 UAJMGYGBKLVYII-UHFFFAOYSA-N 322.389 4.451 30 40 DIEB Cc1cccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)n1 17917927 URYCQBDIEBTRTH-RGVLZGJSSA-N 306.365 4.471 30 40 DIEB C=CCNc1nc(-c2ccc(NC(C)=O)c(SC)c2)cs1 48354805 XIVDDVWZFWSMLB-UHFFFAOYSA-N 319.455 4.088 30 40 DIEB CCc1cccc(C)c1NC(=O)Cn1cc(C#N)c2ccccc21 51319081 HNWBMZAJSUCERE-UHFFFAOYSA-N 317.392 4.023 30 40 DIEB C=C[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 100098173 BARAZKHHMOWWQY-VKHMYHEASA-N 312.078 4.208 30 40 DIEB O/N=C1/CCC[C@H]1N(CCc1ccccc1)Cc1ccccc1 100986900 DAXFCZSUYWAQLH-GOBJLOIFSA-N 308.425 4.114 30 40 DIEB COc1cc(Cl)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1O 6453644 GMWDSPHTGAGYKE-KEBDBYFISA-N 319.832 4.442 30 40 DIEB O=C1C=C(NCCCCC2CCCCC2)c2ccccc2C1=O 100487170 FBGBNUHZWSPSIG-UHFFFAOYSA-N 311.425 4.133 30 40 DIEB CCCc1ccc(/N=C\c2cc(OC)c(OC)c(OC)c2)cc1 102943500 QSIMKGFSGDCQSI-MOSHPQCFSA-N 313.397 4.416 30 40 DIEB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1 225467922 NTXHWQGFTSFNOG-CQSZACIVSA-N 309.438 4.109 30 40 DIEB COc1ccc(-n2cccc2/C=N/c2cccc(C(C)=O)c2)cc1 408952598 LXQROOHQQOMXQD-KGENOOAVSA-N 318.376 4.439 30 40 DIEB Cc1ccc(S(=O)(=O)/N=C/c2ccc(C(C)(C)C)cc2)cc1 78908 HHJDNCIVRQPSHF-CPNJWEJPSA-N 315.438 4.100 30 40 DIEB Cc1cc(C)c2c(c1)C/C(=C\c1cccc(C)c1C(=O)O)C2=O 1647220 RHFJCBIRRMHCST-CXUHLZMHSA-N 306.361 4.132 30 40 DIEB Cc1ccc(-c2cnc(SCC#N)n2-c2ccccc2)cc1 7128261 JOJRBAGFSLGNNX-UHFFFAOYSA-N 305.406 4.463 30 40 DIEB Cc1c(/C=N/NCc2ccccc2Cl)c2ccccc2n1C 8811536 VYDQOTKOMQDUDY-CIAFOILYSA-N 311.816 4.264 30 40 DIEB CCN(CC)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 16968903 LZBQTJUASOHOGJ-XNTDXEJSSA-N 323.436 4.303 30 40 DIEB Cc1ccc(C)c2c1CC/C(=C\c1ccccc1[N+](=O)[O-])C2=O 16972998 NVJOSODXVCETMD-RVDMUPIBSA-N 307.349 4.424 30 40 DIEB C=CCNc1nc(-c2ccc(CC)cc2)cc(C(F)(F)F)n1 36613800 COLRINAHTGKOQO-UHFFFAOYSA-N 307.319 4.323 30 40 DIEB Cc1[nH]c2ccccc2c1C1CCN(C[C@H](C#N)CCC#N)CC1 51473326 JHAYMKZIEYXLID-INIZCTEOSA-N 320.440 4.099 30 40 DIEB CC(C)c1ccc(/N=C/c2ccc(O[C@@H](C)C(=O)O)cc2)cc1 59248499 WGLCBWXTWPLMOR-PVGUKEHMSA-N 311.381 4.413 30 40 DIEB C=CCOc1ccc(CNc2ccc(OCC)cc2)cc1OC 237025966 JJBUILRGASYUAP-UHFFFAOYSA-N 313.397 4.271 30 40 DIEB Cc1ccc(NC(=S)Nc2ccccc2Cl)cc1C#N 49043 NCFJBDPUCSLWOX-UHFFFAOYSA-N 301.802 4.329 30 40 DIEB CCC1=C(c2ccccc2)[C@@](O)(c2ccccc2)[C@@H](CC)C1=O 1641170 KGUWKIWUSQALLK-GHTZIAJQSA-N 306.405 4.347 30 40 DIEB C=CCOc1cccc(NC(=O)c2ccccc2OC(C)C)c1 8905013 DWZVIKXXNKZLQH-UHFFFAOYSA-N 311.381 4.291 30 40 DIEB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(CC#N)cc1 20452739 VAYOSPLEGBXBPB-GOSISDBHSA-N 322.408 4.166 30 40 DIEB C=CCSc1ccccc1NC(=O)CN(C)C1CCCCC1 32751274 AJGRXTNBVIGOHM-UHFFFAOYSA-N 318.486 4.168 30 40 DIEB CC[N+](/C=C/C(=O)c1cccc(Br)c1)(CC)CC 160710 DGVIZAQMBYCGKG-ZHACJKMWSA-N 311.243 4.022 30 40 DIEB CN(C)c1ccc(/C=C2\CCC/C(=C/c3ccncc3)C2=O)cc1 520014 CUBHRCBBDZACIB-CBSGOVTASA-N 318.420 4.368 30 40 DIEB COc1ccccc1/C=C1\S/C(=N/c2ccccc2)N=C1O 6848968 QSOXZQMTWVWWEY-PTNGSMBKSA-N 310.378 4.427 30 40 DIEB CCc1cccc2c(C#N)cn(CCOc3ccc(OC)cc3)c12 6945301 PSCUSBCLGKTLMM-UHFFFAOYSA-N 320.392 4.163 30 40 DIEB Cc1ccc(Nc2nnc(S[C@@H](C)C#N)s2)cc1Cl 8756259 PXLILRDURDSBIK-QMMMGPOBSA-N 310.835 4.248 30 40 DIEB COc1ccc([C@@H]2C[C@H]2/C(C)=N/OC(=O)c2ccccc2)cc1 12350729 NFWHVKISQOCDPM-XYLSPAALSA-N 309.365 4.032 30 40 DIEB Cc1ccc(C(=O)O)c(/C=C2/Cc3cc(C)cc(C)c3C2=O)c1 16958825 COEZTYQQCMDKPE-SXGWCWSVSA-N 306.361 4.132 30 40 DIEB C[C@@H](NCc1cccc(C#N)c1)c1ccc(C(F)(F)F)cc1 28926848 CPVXXUZYXVQNIZ-GFCCVEGCSA-N 304.315 4.428 30 40 DIEB Cc1cccc(/C=C(\C(=O)c2ccccc2)C(=O)C(F)(F)F)c1 34888349 YAKBKIQRONQHAR-RVDMUPIBSA-N 318.294 4.393 30 40 DIEB CCCCCCCC[S@@](=O)[C@@H](C)Cc1ccc2c(c1)OCO2 40454312 ATTZFSUZZUNHBP-NYHFZMIOSA-N 324.486 4.456 30 40 DIEB in-vitro N#Cc1ccc(OCCC(F)(F)C(F)(F)C(F)(F)F)cc1 1565672463 CGUSECFLVMCZRE-UHFFFAOYSA-N 315.188 4.160 30 40 DIEB COC(=O)c1ccc2c(c1)C(=O)/C(=C\c1ccc(C(C)C)cc1)O2 429844 WSQDFTIWCFNVJC-VCHYOVAHSA-N 322.360 4.213 30 40 DIEB N#Cc1ccc(Oc2nc3ccccc3nc2C(F)(F)F)cc1 1382048 JRPPAYHZDCICSF-UHFFFAOYSA-N 315.254 4.313 30 40 DIEB C[C@H]1CC(C)(C)N2C(=O)/C(=N/Nc3ccccc3)c3cccc1c32 4680832 MUQYGKLGRFMHJM-OLDCTRRGSA-N 319.408 4.135 30 40 DIEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/CCc1ccccc1 6455901 IPYKTEKGDKOHAC-KGENOOAVSA-N 323.827 4.496 30 40 DIEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1C 16736952 REYXCXALWVJKFO-UHFFFAOYSA-N 318.376 4.225 30 40 DIEB C[C@H](Nc1ncc([N+](=O)[O-])cc1C#N)c1ccc2ccccc2c1 32806313 WVAOECLJFWKZLW-LBPRGKRZSA-N 318.336 4.188 30 40 DIEB COc1cccc2cc(/C=C/C(=O)c3cccc(C#N)c3)oc12 40140020 NWTDDCCTBDLLNC-CMDGGOBGSA-N 303.317 4.209 30 40 DIEB CC1CCN(c2oc([C@@H]3C[C@H]3c3ccccc3)nc2C#N)CC1 96346246 KWLCUEJHYHXIRX-JKSUJKDBSA-N 307.397 4.054 30 40 DIEB O=C(O)c1ccc(-n2cccc2/C=N/c2ccc(F)cc2)cc1 409235231 ZCJVRCOOLHLTLL-UDWIEESQSA-N 308.312 4.065 30 40 DIEB CC(C)N(CC[C@](C#N)(c1ccccc1)c1ccccn1)C(C)C 5138318 SSDIPWVFVFRNKB-NRFANRHFSA-N 321.468 4.400 30 40 DIEB C=CCSc1nc2ccccc2n1C(=O)c1ccc(OC)cc1 16790933 TXTMDUDBLGPCIW-UHFFFAOYSA-N 324.405 4.012 30 40 DIEB N#Cc1ccc(/C=C2\SC(=O)N=C2Nc2ccccc2)cc1 71285547 VWGFFNVGZZDDIN-GDNBJRDFSA-N 305.362 4.277 30 40 DIEB O=C(NO)c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1 226290746 IUOQYWCWNBQETF-UHFFFAOYSA-N 306.532 4.026 30 40 DIEB CCOC(=O)c1cccc(N=Cc2ccc3ccccc3c2O)c1 260840667 WYZNRWOBYIRCCK-UHFFFAOYSA-N 319.360 4.473 30 40 DIEB COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1OC 5560257 OURIPEUATQQAFV-HWKANZROSA-N 308.786 4.315 30 40 DIEB N#C/N=C(/Nc1ccc(F)cc1)SCc1cccc(F)c1 17724749 ZQJHCFOUKMISIL-UHFFFAOYSA-N 303.337 4.147 30 40 DIEB C=CCOc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 23081350 VGISOZJVXLAIDE-IBGZPJMESA-N 307.393 4.059 30 40 DIEB N#Cc1ccc(-c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1 57985169 FJTXRUJUWWRLLO-UHFFFAOYSA-N 307.334 4.257 30 40 DIEB C#CC[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccccc1 89261518 QYEWIRLUOCCAJT-OAQYLSRUSA-N 313.400 4.263 30 40 DIEB COc1ccc(/C=C2/CCOc3c(C)cccc3C2=O)cc1OC 96988713 ZUDFOZHDJQPMQN-PTNGSMBKSA-N 324.376 4.061 30 40 DIEB C=CCc1cc(/C=C2\Sc3ccccc3C2=O)cc(OC)c1O 408976119 PNMBDUDSEALIJC-BOPFTXTBSA-N 324.401 4.459 30 40 DIEB CCOc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O 358014 CQNARXPJDPTFHE-RQZCQDPDSA-N 320.732 4.103 30 40 DIEB CCCCCCC[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 2026673 VADYAQMHULVEOU-DLBZAZTESA-N 314.429 4.168 30 40 DIEB CC1(C)CC(/C=C/c2ccccn2)=Cc2c1sc(N)c2C#N 3886370 INXFLWRKBBYRGX-VOTSOKGWSA-N 307.422 4.375 30 40 DIEB C[C@@H]1CC(=O)C2=C(C1)NN=C(c1ccc(-c3ccccc3)cc1)C2 5211742 TZTNCSDQKUQROP-AWEZNQCLSA-N 316.404 4.304 30 40 DIEB FC(F)Sc1ccc(NC(=S)NN=C2CCCC2)cc1 6407241 NKESTKCYZLBEDD-UHFFFAOYSA-N 315.414 4.218 30 40 DIEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1N1CCCC1 20385937 UHZYIQXJWPLGNY-UHFFFAOYSA-N 317.314 4.239 30 40 DIEB CCN(C(=O)NCc1ccc(C)cc1)[C@H](C)c1ccc(C#N)cc1 40151628 FMBRTEMRIOUIIP-MRXNPFEDSA-N 321.424 4.159 30 40 DIEB CC/C(=C\C(=O)c1ccc(OC)cc1)Nc1ccc(OC)cc1 59489061 CBFIOKAZBWQHTP-FYWRMAATSA-N 311.381 4.293 30 40 DIEB N#CCCSc1nc(-c2ccccc2)cc(C(F)(F)F)n1 85565104 DOHBEAQLZRVEQA-UHFFFAOYSA-N 309.316 4.168 30 40 DIEB Cc1nnc([C@H](C)Sc2ccc(C#N)c(C(F)(F)F)c2)o1 95997477 PSULKLXUNYDADP-ZETCQYMHSA-N 313.304 4.122 30 40 DIEB O=C1NC(=Nc2ccccc2F)S/C1=C\C=C\c1ccccc1 408849911 ASFFEPXJTYZXDA-FLIHGVEMSA-N 324.380 4.274 30 40 DIEB COC(=O)c1ccc(/N=C\c2c(C)n(C)c3ccccc23)cc1 408850862 SKJZHJHIRHRZHI-NDENLUEZSA-N 306.365 4.024 30 40 DIEB C=CCc1cc(CNc2ccc(OC)cc2)cc(OC)c1OC 409121151 YSPCJNSKJLKWGL-UHFFFAOYSA-N 313.397 4.053 30 40 DIEB COC(=O)c1ccc(/C=N/c2ccc3c4c(cccc24)CC3)cc1 58448 WLOUEAGTIVOYHO-LPYMAVHISA-N 315.372 4.476 30 40 DIEB N#Cc1cc(-c2ccccc2)cn(Cc2ccc(Cl)cc2)c1=O 1391916 RJYUSZPOBWLXRO-UHFFFAOYSA-N 320.779 4.089 30 40 DIEB C=C(COC(C)=O)C[C@H](/C=C(\C)CCC=C(C)C)OC(C)=O 1615501 ZAXYWVMAJQQJNL-MDNBWPLSSA-N 308.418 4.120 30 40 DIEB COc1ccc(-c2csc(/N=C3\CCCCCN3)n2)cc1 2636218 YDGODOSFURIMFP-UHFFFAOYSA-N 301.415 4.012 30 40 DIEB Cc1cc(O)c(C(=O)/C=C/c2ccc3c(c2)OCCCO3)cc1C 4025008 JNYCEPDUPWUJII-GQCTYLIASA-N 324.376 4.066 30 40 DIEB biogenic CN1/C(=C\C=N\c2ccc(C(=O)O)cc2)C(C)(C)c2ccccc21 5002849 KGGNWESWHZLPMI-LBBNCXDASA-N 320.392 4.399 30 40 DIEB COc1cc(C#N)ccc1OCc1ccc(Cl)c(Cl)c1 5198604 IMCHJMVZMBSDIT-UHFFFAOYSA-N 308.164 4.453 30 40 DIEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 12813582 IVHMVXUHCNSTER-UHFFFAOYSA-N 323.417 4.221 30 40 DIEB CSc1nc(-c2ccccc2)c(C#N)c(N2CCCC[C@@H]2C)n1 33025707 JARZQTVHDDJKHU-ZDUSSCGKSA-N 324.453 4.116 30 40 DIEB CCN(C(=O)CCc1cccs1)[C@@H](C)c1ccc(C#N)cc1 58712862 BLKZHCQRLFMYMI-AWEZNQCLSA-N 312.438 4.162 30 40 DIEB C[C@@H]1C[C@@H]1/C(O)=N/C[C@H]1CCC[C@@H](C/N=C(\O)[C@H]2C[C@H]2C)C1 82068099 UTWQKXGNLFEXNL-ODICJLLRSA-N 306.450 4.018 30 40 DIEB CCn1c(C)cc(/C=N\c2ccc(Cl)c(C(=O)O)c2)c1C 409098852 QUOILOYZQLDDME-NVMNQCDNSA-N 304.777 4.227 30 40 DIEB C/N=C(/SCc1ccccc1)N(C)c1cnc(SC)s1 6317262 NQHXLAQOASMLEF-FYWRMAATSA-N 323.512 4.220 30 40 DIEB C=CCOc1ccc(C(=S)N2CCC(C)CC2)cc1OCC 6892375 MRPWODKVNHQCLN-UHFFFAOYSA-N 319.470 4.058 30 40 DIEB Cc1ccc(-c2nnc(S)n2/N=C\C=C\c2ccccc2)cc1 19860978 DACKWSJGDXBCEU-XHFQWSKPSA-N 320.421 4.090 30 40 DIEB Oc1ccccc1/C=N\CCCCCC/N=C\c1ccccc1O 95548005 DXVHKINVBJRBGQ-BMJUYKDLSA-N 324.424 4.196 30 40 DIEB Cc1ccc(/C=N/c2ccc(OCC3=CCOCC3)cc2)cc1 100868363 SNHQTYLDCFLVFZ-KGENOOAVSA-N 307.393 4.471 30 40 DIEB C=CCOc1cccc(NC(=O)c2ccc(OC)c(CC=C)c2)c1 408705535 ICRDPDHYEGVPFF-UHFFFAOYSA-N 323.392 4.241 30 40 DIEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/Nc2ccccc2)o1 408960252 KFEOEQSWFPNKFP-UDWIEESQSA-N 320.348 4.399 30 40 DIEB Cc1oc(/N=C/c2ccc(Br)cc2)c(C#N)c1C 276418 MEJDHQNRINZHDU-CAOOACKPSA-N 303.159 4.281 30 40 DIEB CO/N=C/c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1 22873194 HVPWVGLNBKFDOP-IFRROFPPSA-N 314.694 4.401 30 40 DIEB C[C@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@@H]4CC[C@@H]3C4)c2C#N)C1 100447330 LUMIUGYARCZIEF-FMCLSXCISA-N 314.454 4.119 30 40 DIEB N#Cc1c(NCc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 562946 KSWPXKVQTZRIGI-UHFFFAOYSA-N 313.382 4.019 30 40 DIEB Fc1ccc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc1 1303445 YGHQGDUYWURLFC-YVLHZVERSA-N 304.394 4.010 30 40 DIEB N#CCSc1nnc(-c2sc3ccccc3c2Cl)o1 3396220 SCAPGNQQZIVBLA-UHFFFAOYSA-N 307.787 4.220 30 40 DIEB Cc1ccc(C)c([C@H](C)NC(=S)Nc2ccc(CC#N)cc2)c1 225536048 QXDAVYCIXNDDPV-HNNXBMFYSA-N 323.465 4.417 30 40 DIEB Cn1c(Cl)c(/C=N/OC(=O)c2cccs2)c2ccccc21 4051492 MGFPQQIYLXUNCG-RQZCQDPDSA-N 318.785 4.084 30 40 DIEB Brc1cc(/N=C/c2cccs2)cc2c1OCCO2 4119418 OOFCYBRUKVTJKZ-OVCLIPMQSA-N 324.199 4.032 30 40 DIEB CC1=C2CC[C@@]3(C)C[C@H]4OC(C)(C)O[C@@H]4C[C@@H]3[C@@H]2CCC1=O 4831150 FKWFYNPPMCRLHM-PFFDZEIZSA-N 304.430 4.012 30 40 DIEB COc1cccc(/C=N/c2c(C)ccc3nc(C)ccc23)c1O 5364183 IJGDCOASHLPPAR-RGVLZGJSSA-N 306.365 4.316 30 40 DIEB CC1=CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C 5497532 ANJQEDFWRSLVBR-VHUDCFPWSA-N 302.458 4.125 30 40 DIEB biogenic,world N#Cc1c(S)nc(C(F)(F)F)c2c1CCc1ccccc1-2 18217793 SUMWNCKZJDQOIW-UHFFFAOYSA-N 306.312 4.026 30 40 DIEB CC(C)=NNc1nc2ccc(N3CCC(C)CC3)cc2s1 57332335 YJNUOFXVMDUPHL-UHFFFAOYSA-N 302.447 4.340 30 40 DIEB C/C(=C1/C(=O)C[C@@H]2[C@H]1C2(C)C)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 100744026 YMYZFEUFVGKZEM-KQQOBQCTSA-N 301.474 4.406 30 40 DIEB biogenic CCc1ccc(O)c(/N=C/c2ccc(Br)cc2)c1 102424674 XPEDWPWAZRCYEN-LICLKQGHSA-N 304.187 4.468 30 40 DIEB CC(C)/N=C1\S/C(=C/c2ccc(Cl)cc2)C(=O)N1C(C)C 409210805 KZQHNYUFRDHYPE-WZMAMLOKSA-N 322.861 4.429 30 40 DIEB O=C1/C(=C\c2ccc(Cl)c(Cl)c2)Oc2cc(O)ccc21 534367 OHOVNTHJZSHTTR-MKMNVTDBSA-N 307.132 4.315 30 40 DIEB O=C1C(=Cc2cccc(Cl)c2Cl)C(=O)c2ccccc21 3337776 VZIYNBVYCHKBTR-UHFFFAOYSA-N 303.144 4.456 30 40 DIEB COc1ccc(C(=O)/C=C/c2cn(C)c3ccccc23)cc1OC 3999675 LULYOGXTDKRPBQ-CSKARUKUSA-N 321.376 4.092 30 40 DIEB biogenic Cc1ccc(-c2csc(/C(C#N)=N/Nc3ccccc3)n2)cc1 4524224 XZPPGFYPJPYYOP-CJLVFECKSA-N 318.405 4.458 30 40 DIEB Cc1ccc(C(=O)Nc2cccc(/C=N/N3CCCCC3)c2)cc1 5934009 PYHLRYJXQZWRKU-RCCKNPSSSA-N 321.424 4.067 30 40 DIEB Cc1cccc(NC(=S)N/N=C/[C@H](C)c2ccccc2)c1C 13684541 FOSILCCZOQUSSZ-BXUJETTOSA-N 311.454 4.379 30 40 DIEB C[C@H](NC(=O)[C@H]1CCCC[C@@H]1C(F)(F)F)c1ccc(C#N)cc1 71186472 OFWJJZULRPBCAP-CQDKDKBSSA-N 324.346 4.104 30 40 DIEB N#C[C@@H](Sc1nnc(Cc2cccs2)o1)C1CCCCC1 71908692 SNDYVHHNDZCGCP-CYBMUJFWSA-N 319.455 4.286 30 40 DIEB COc1ccc(Sc2cc(C(F)(F)F)cnc2C#N)cc1 95829755 XAEOXLAHHDLNPE-UHFFFAOYSA-N 310.300 4.132 30 40 DIEB CCCCCCCCOC(=O)C(=O)Nc1ccc(Cl)cc1 100959751 KDIIPXUGDBHBPG-UHFFFAOYSA-N 311.809 4.182 30 40 DIEB C=CCOc1ccc(NC(=S)NC2(C)CCCCC2)cc1 225868441 YFWYAOTVBJFKID-UHFFFAOYSA-N 304.459 4.261 30 40 DIEB C#CCOc1cccc(CNc2ccc(Br)cc2)c1 409200515 MBQBJPZXYFNAQL-UHFFFAOYSA-N 316.198 4.073 30 40 DIEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1ccc(C(F)(F)F)cc1 952987817 YBABZVBVTOBWSA-IYBDPMFKSA-N 323.358 4.348 30 40 DIEB CCn1cc(/C=C2/Oc3c(ccc(O)c3C)C2=O)c2ccccc21 8765525 BTBLYQKTCPHXIJ-VCHYOVAHSA-N 319.360 4.291 30 40 DIEB biogenic CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(C)cc1 20672502 IWENHLHZENGRHS-LJQANCHMSA-N 317.392 4.223 30 40 DIEB OC1=NC(=N\c2ccc(F)c(F)c2)/C(=C\c2ccncc2)S1 95474122 PNSWEDHTYHAXOH-NTUHNPAUSA-N 317.320 4.092 30 40 DIEB O=C(/C(=N\Nc1ccccc1)c1ccccc1)c1ccccc1 100472266 FUDFOMIUCNYRPS-QOCHGBHMSA-N 300.361 4.386 30 40 DIEB Fc1cccc(Cl)c1/C=N/N=C(\S)Nc1ccccc1 1969749 XPKKIPOQFBYVMP-RQZCQDPDSA-N 307.781 4.211 30 40 DIEB CC[C@@H]1CCc2c(sc(NC(=O)C3CCCC3)c2C#N)C1 2747206 GKGDVTKDJUFNGN-LLVKDONJSA-N 302.443 4.263 30 40 DIEB CC(C)(O)c1ccccc1[S@+]1OC(C)(C)c2ccccc21 5438715 FYHAASJSSCHHKH-NRFANRHFSA-N 301.431 4.131 30 40 DIEB N#CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12 21712418 KARIQGMSGQFRPB-UHFFFAOYSA-N 322.389 4.424 30 40 DIEB CN1C(=O)/C(=C\C(=O)c2ccc3ccccc3c2)c2ccccc21 55175206 XPBYSKLMIWRECP-AQTBWJFISA-N 313.356 4.083 30 40 DIEB N=C1S/C(=C\C=C\c2ccccc2)C(=O)[C@H]1c1nccs1 137259265 XEBISKQHWKRGRM-AXDROURASA-N 312.419 4.117 30 40 DIEB N#C[C@@H]1CCC[C@](CCc2ccccc2)(c2ccccc2)C1=O 1564929 CQZPUJPZJWTUIE-RXVVDRJESA-N 303.405 4.450 30 40 DIEB COc1ccc([C@@H]2O[C@@]23CC(C)(C)c2ccccc2C3=O)cc1 1744807 SRXZBCFCVYQQHL-AZUAARDMSA-N 308.377 4.070 30 40 DIEB Cc1cc(-c2cccc(F)c2)n2c(nc3ccccc32)c1C#N 3284933 YUWJJQYBNASICD-UHFFFAOYSA-N 301.324 4.474 30 40 DIEB COc1ccc(-c2nc(C#N)c(Nc3ccc(C)cc3)o2)cc1 40488349 CSGHZNQHHDJYQI-UHFFFAOYSA-N 305.337 4.274 30 40 DIEB Cc1cc(Cl)ccc1N/C=C/C(=O)c1ccc2c(c1)OCO2 44842744 NEGWFYPVKZDVDG-VOTSOKGWSA-N 315.756 4.186 30 40 DIEB Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/N=C/c1ccccc1 75279031 RKZOFWWAIRGYOM-XDHOZWIPSA-N 320.352 4.148 30 40 DIEB N#Cc1nc(-c2cccc(F)c2)oc1NCCc1cccs1 96346393 GPEOXDPIXVPLPL-UHFFFAOYSA-N 313.357 4.068 30 40 DIEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccco2)S1 408882159 LKYMDLPGJJQWRQ-JYRVWZFOSA-N 318.785 4.133 30 40 DIEB Cc1occc1C(=O)Nc1sc2c(c1C#N)CCCCCC2 483589 ZWTKDMAINXGZGH-UHFFFAOYSA-N 314.410 4.433 30 40 DIEB N#Cc1ccccc1CSc1nnc2ccc3ccccc3n12 1924171 GWLWDUZAWRBMNS-UHFFFAOYSA-N 316.389 4.046 30 40 DIEB CCCCCCCCNC(=O)c1ccc(Br)o1 3205545 BPCFDUKRGGJXSR-UHFFFAOYSA-N 302.212 4.132 30 40 DIEB CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O 30726792 FNNZMRSRVYUVQT-AZUAARDMSA-N 314.425 4.305 30 40 DIEB biogenic,in-vitro CC(C)c1ccc([C@@H](C)Nc2ncc([N+](=O)[O-])cc2C#N)cc1 32860105 HGYQHIULOWEMRG-GFCCVEGCSA-N 310.357 4.158 30 40 DIEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc(C)cc2)cc1 216887202 UXMREAXXYYVSTJ-JLHYYAGUSA-N 308.377 4.316 30 40 DIEB Fc1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)c(F)c1 409064080 GCRCCDKVDUHGFS-SRZZPIQSSA-N 304.315 4.455 30 40 DIEB Cn1nc(C(F)(F)F)c(/C=N/c2ccc(Cl)cc2)c1Cl 160033 YCYAOOQESBNWCW-NGYBGAFCSA-N 322.117 4.496 30 40 DIEB Cc1cccc(C2=N/C(=C/c3c(O)ccc4ccccc34)C2=O)c1 1735606 DDIQMIUFASHMBX-LDADJPATSA-N 313.356 4.267 30 40 DIEB N#Cc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cc1 5130246 ZKZJSUUTSJSIES-VMPITWQZSA-N 307.334 4.247 30 40 DIEB N#Cc1ccsc1NC(=O)c1cc2c(F)cccc2s1 6881117 ITEVRVQAPVTDBD-UHFFFAOYSA-N 302.355 4.226 30 40 DIEB C=CCNc1nc(-c2ccc(SC)c(NC(C)=O)c2)cs1 14102656 NMYASOYWYHVVNH-UHFFFAOYSA-N 319.455 4.088 30 40 DIEB C=CCc1ccc(OCc2nc3cc(F)ccc3[nH]2)c(OC)c1 21658813 WPUMKWLZRHTELJ-UHFFFAOYSA-N 312.344 4.018 30 40 DIEB biogenic CN(C)c1ccc(/C=N/c2ccc(-c3csc(N)n3)cc2)cc1 101670293 WJSXNDOZZOSENA-RGVLZGJSSA-N 322.437 4.209 30 40 DIEB Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1 557946 RCHVKSPUCSAXCD-UHFFFAOYSA-N 310.422 4.368 30 40 DIEB Cc1cc(C)c(O)c(C(=O)/C=C/c2ccc(Br)o2)c1 4368338 PBPXCIXYUFNDHF-HWKANZROSA-N 321.170 4.261 30 40 DIEB C[C@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 4783593 QRHBXQAFGLVWFW-JQMFHEMUSA-N 302.458 4.125 30 40 DIEB biogenic,in-vitro C=C(C)CSc1nc(N)c2c3c(sc2n1)CCCCC3 4815355 SSFDNMDRWISKOH-UHFFFAOYSA-N 305.472 4.211 30 40 DIEB C=CCSc1nc2scc(-c3cccs3)c2c(=O)n1C 12904247 MSBMDYQUQSSLCN-UHFFFAOYSA-N 320.464 4.002 30 40 DIEB ClC(/C=N/N=c1/[nH]c2ccccc2s1)=C/c1ccccc1 33406609 MMKCGCLXIWUASS-HWVXOFFASA-N 313.813 4.396 30 40 DIEB C[C@H]1C/C(=N\N=c2\sc3ccccc3n2C)CC(C)(C)C1 38377858 DQMRSOYQOIXXLZ-KUNTVZCSSA-N 301.459 4.343 30 40 DIEB CN(C)c1ccc(/C=C/C(=O)C=C2SCCCS2)cc1 68590755 HYDFDGZRUQNFCB-RMKNXTFCSA-N 305.468 4.046 30 40 DIEB C=CCOc1cccc(NC(=O)c2ccc(C)cc2Cl)c1 192327597 RMGXOEPECSLVIW-UHFFFAOYSA-N 301.773 4.466 30 40 DIEB Cc1ccc(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 409102833 FFYORVXZVCTQRH-PXNMLYILSA-N 319.704 4.215 30 40 DIEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/c1ccc(O)cc1 503871 VFNAKUSNAGWFKB-YBFXNURJSA-N 311.772 4.290 30 40 DIEB C=CCOc1cc2c(cc1[C@H](C)c1ccc(OC)cc1)OCO2 1582285 IZTASLRRHYCALV-CYBMUJFWSA-N 312.365 4.141 30 40 DIEB CN(C)c1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1 244980 QXCLQVOOYHHXRL-UDWIEESQSA-N 309.438 4.315 30 40 DIEB CC/N=C1\S/C(=C\c2cccc3ccccc23)C(=O)N1CC 6634110 GJEWFQKEXVDIPF-CEVXTBJXSA-N 310.422 4.152 30 40 DIEB N#CCn1nc(-c2ccccc2Cl)c2c1-c1ccccc1C2 8716969 DWOIFDXFGPICEI-UHFFFAOYSA-N 305.768 4.298 30 40 DIEB C[C@@H](c1ccc2ccccc2c1)N(C(=O)CSCC#N)C1CC1 56379638 ZMJDKYOZITWFBF-AWEZNQCLSA-N 324.449 4.149 30 40 DIEB N#Cc1cc(C(=O)Nc2ccc(OC(F)F)cc2)ccc1Cl 95462463 LSGBMTBVNNTHMC-UHFFFAOYSA-N 322.698 4.065 30 40 DIEB CCCCCCCCNCc1cc(OC)c(OC)c(OC)c1 102561751 OPMFTJAEHGDLRH-UHFFFAOYSA-N 309.450 4.163 30 40 DIEB CC(C)(C)C(=O)/C=C/Nc1ccc(Br)cc1F 409096087 CLZKSXNJJQSNFK-VOTSOKGWSA-N 300.171 4.129 30 40 DIEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C\c3ccc(C)o3)S2)c1 5376677 QSDJJOMQEKDBFT-OQLLNIDSSA-N 312.394 4.096 30 40 DIEB N=C1S/C(=C\c2ccccc2Cl)C(=O)[C@@H]1c1nccs1 33407483 JDDCZOAVLWSMPO-YHXJBOQGSA-N 320.826 4.214 30 40 DIEB O=C(OCCC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1 117735282 UXCZEJVPENIIFC-UHFFFAOYSA-N 318.188 4.066 30 40 DIEB COc1ccc(-n2cccc2/C=N\OCc2ccccc2)cc1 408851312 BFVTYMYKFWNBQV-ZHZULCJRSA-N 306.365 4.037 30 40 DIEB Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl 1889078032 SVGPJIHTSCXODY-UHFFFAOYSA-N 317.742 4.002 30 40 DIEB C[C@@H]1CCc2sc(NC(=O)c3cccs3)c(C#N)c2C1 4070084 YCRGJRWTSQUMEC-SECBINFHSA-N 302.424 4.058 30 40 DIEB Cc1ccc(C(=O)/C=C/[n+]2cccc(Cc3ccccc3)c2)cc1 4276985 RJVLUMGDJMKACA-FYWRMAATSA-N 314.408 4.227 30 40 DIEB N#Cc1ccc(-c2ccc(OC(=O)Cc3cccs3)cc2)cc1 6372271 UQSVKDOTLWRJPO-UHFFFAOYSA-N 319.385 4.435 30 40 DIEB N#Cc1ccsc1NC(=O)c1cc(Cl)nc2ccccc12 6610229 AHPUKEKLUXMRDO-UHFFFAOYSA-N 313.769 4.074 30 40 DIEB C[C@H]1CCN(C(=O)c2ccc(C#N)cc2)c2ccccc2S1 12998122 UNHXTXMUEGXEIP-ZDUSSCGKSA-N 308.406 4.089 30 40 DIEB Cc1ccc(N/N=C(\C#N)c2nc3ccccc3s2)c(C)c1 16284799 XQBXEZNHBRDILZ-RCCKNPSSSA-N 306.394 4.253 30 40 DIEB Cc1ccc(C(=O)/C=C\[n+]2cccc(Cc3ccccc3)c2)cc1 33374000 RJVLUMGDJMKACA-SQFISAMPSA-N 314.408 4.227 30 40 DIEB CC(C)c1nc(COc2ccc(-c3ccc(C#N)cc3)cc2)no1 104055435 CKLNAXNAWWTYMK-UHFFFAOYSA-N 319.364 4.311 30 40 DIEB N#C[C@@H](c1ccc(O)cc1)c1ncc(C(F)(F)F)cc1Cl 1401614 UKPOEKIFKHNIOV-NSHDSACASA-N 312.678 4.115 30 40 DIEB Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 2913680 XVOCEKOSQBFFHW-UAGQMJEPSA-N 310.459 4.161 30 40 DIEB Cc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C#N)cc1C 3368722 CNUUAYUIIIFFGH-AWEZNQCLSA-N 310.422 4.294 30 40 DIEB C/C(O)=N/c1nc(SCc2ccc(Cl)cc2Cl)n[nH]1 6262372 INJVFDBOCKZJSS-UHFFFAOYSA-N 317.201 4.012 30 40 DIEB aggregator C=C(C)COc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2 12324175 GPMCLKKUVNYVDR-UHFFFAOYSA-N 324.380 4.019 30 40 DIEB CCc1ccc2ncc(C#N)c(Nc3ccc(OC)cc3)c2c1 23119227 BNGIJJCMBUQLQT-UHFFFAOYSA-N 303.365 4.421 30 40 DIEB N#Cc1c(C2CCCCC2)nn(Cc2ccc(Cl)cc2)c1N 225840122 YARFGGNNFGBPNM-UHFFFAOYSA-N 314.820 4.086 30 40 DIEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Cc1ccc(SC(C)C)cc1 1565519990 BBQWQTBILWRJHF-CALCHBBNSA-N 315.482 4.439 30 40 DIEB N#Cc1ccc(Cl)cc1NC(=O)CSc1ccc(F)cc1 2661317 DYYCMVLCRQMVCX-UHFFFAOYSA-N 320.776 4.082 30 40 DIEB CN(C)/N=C/c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1 4894810 QIUQISUWSOMAIU-KGENOOAVSA-N 324.424 4.099 30 40 DIEB CCCC[C@@]1(C(=O)OCC)O[C@@H]1c1ccc(OC(C)C)cc1 6273895 QDNMPGDWRPAEKP-SJLPKXTDSA-N 306.402 4.037 30 40 DIEB C=CCNC(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1 32193433 BINCKTGAXYMBHZ-UHFFFAOYSA-N 321.298 4.414 30 40 DIEB CCc1ccc(N/C=C/C(=O)c2cc(OC)ccc2OC)cc1 51318548 ASOJQJJWAMARQX-VAWYXSNFSA-N 311.381 4.075 30 40 DIEB COc1cccc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)c1 59104169 QPHSVAQDKHAKTF-RCCKNPSSSA-N 319.408 4.303 30 40 DIEB C=CCc1cc(C(=O)N[C@@H](C)c2ccc(C)cc2)ccc1OC 216477753 JKBDIXSHXPNQAH-HNNXBMFYSA-N 309.409 4.223 30 40 DIEB Cc1ccsc1/C=C/C(=O)c1ccc(N2CCCC2=O)cc1 5335616 SSUPHJMFVLUNQZ-CMDGGOBGSA-N 311.406 4.079 30 40 DIEB COc1cccc(/C=N/c2ccc(N3CCCCC3)cc2)c1O 16228157 VWDHFJOIHWGBDH-XSFVSMFZSA-N 310.397 4.142 30 40 DIEB CC(C)C1=CC2=C[C@H](O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O 30726796 QEAIMIKGLGBTSA-ADLFWFRXSA-N 316.441 4.097 30 40 DIEB biogenic,in-vitro O=C(/C=C/Nc1cccc(Br)c1)c1ccccc1 100188730 YXBQERZLIRHWTD-MDZDMXLPSA-N 302.171 4.258 30 40 DIEB O=C1C(=Cc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21 102693 WRLDQBDTDVCZNA-UHFFFAOYSA-N 302.251 4.168 30 40 DIEB CSc1nc(-c2ccccc2)nc(Nc2ccccc2)c1C#N 132134 PKJWAMWBWHUNNH-UHFFFAOYSA-N 318.405 4.481 30 40 DIEB CCO[P@@](=O)(C#Cc1ccccc1)[C@@](C)(O)c1ccccc1 547576 CMJBTDQABTUOFJ-GCJKJVERSA-N 314.321 4.175 30 40 DIEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccccc1 5637157 AWZHDAXOIVPZAS-GXDHUFHOSA-N 314.797 4.232 30 40 DIEB CCCCOc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1 19502298 IAYIOZNQPCPESS-UHFFFAOYSA-N 321.424 4.260 30 40 DIEB CC(C)n1c([C@H]2CCCN(CCCCC#N)C2)nc2ccccc21 71907427 NXANTCKKYCGNDF-KRWDZBQOSA-N 324.472 4.490 30 40 DIEB COc1ccccc1/C=N/c1c(C)nn(-c2ccccc2)c1C 408976846 SOWKVHBYSPSTRJ-DEDYPNTBSA-N 305.381 4.248 30 40 DIEB CC(C)C(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12 560863 ZKWVZISPGVQFQL-UHFFFAOYSA-N 302.377 4.400 30 40 DIEB C=CC[N+](CC=C)(CC=C)CCC[N+](CC=C)(CC=C)CC=C 4706374 NSDGJSQBUBZLBZ-UHFFFAOYSA-N 316.533 4.126 30 40 DIEB CCc1ccc(/C=C2\S/C(=N\c3ccccc3C)NC2=O)cc1 5551565 CJRRWLULBMGYHR-ATVHPVEESA-N 322.433 4.449 30 40 DIEB Cc1ccc([C@@H](OC(=O)c2ccc(C#N)cc2)C(F)(F)F)cc1 12925268 UVJKKDMSSQQGIE-OAHLLOKOSA-N 319.282 4.327 30 40 DIEB COc1cccc(-c2nc(-c3ccc(C#N)cc3)cs2)c1OC 21474181 WKXMMLHXYCYSMN-UHFFFAOYSA-N 322.389 4.366 30 40 DIEB Cc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)c(Cl)c1 51319068 BPSMHGBKHXHLGT-UHFFFAOYSA-N 323.783 4.114 30 40 DIEB Cc1ccc(-c2nnc(S)n2N=C/C=C/c2ccccc2)cc1 245241407 DACKWSJGDXBCEU-VNELNHGRSA-N 320.421 4.090 30 40 DIEB C=C1C[C@]2(CC)[C@H](O)CC[C@@H]2[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@H]12 256513166 YDNGALYODUITSZ-GTYQWKCWSA-N 300.442 4.045 30 40 DIEB C[C@]12CC[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 4915812 AFPIIHADHDYTNM-PLOWYNNNSA-N 304.405 4.180 30 40 DIEB COc1ccc(/C(=N\O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 5526806 NLXXWGSPQSMEKT-AIGMWWALSA-N 301.773 4.331 30 40 DIEB C/C(=N\N=C(\C(=O)c1ccccc1)c1ccccc1)c1ccco1 7946961 NNQCTSDEYBJXLO-YHRNEYPQSA-N 316.360 4.376 30 40 DIEB COC1=Cc2cccc3ccc(-c4ccc(O)cc4)c(c23)C1=O 14504319 PXMSSFOVGYLJLV-UHFFFAOYSA-N 302.329 4.396 30 40 DIEB endogenous,in-man COc1ccc(C(=O)/C=C2/c3ccccc3CC(C)(C)N2C)cc1 33311185 AFNRNLJHETZADJ-UYRXBGFRSA-N 321.420 4.186 30 40 DIEB CC1=Nc2ccccc2/C(=C\C(=O)c2cc3ccccc3o2)N1 9704719 DVGMZXJTMAMCBV-LFIBNONCSA-N 302.333 4.310 30 40 DIEB Cc1ccc(C(C)C)cc1O[C@@H](C)C(=O)Nc1cccc(C#N)c1 20883351 VLQIAMMIGAJFHS-HNNXBMFYSA-N 322.408 4.396 30 40 DIEB C=CCc1ccccc1O[C@H](C)c1nc2ccc(OC)cc2[nH]1 33004183 WQLPVZFTBDIGQF-CYBMUJFWSA-N 308.381 4.440 30 40 DIEB CCCCCCC/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100293645 HIPWOUSEWCCFDN-GDNBJRDFSA-N 308.338 4.261 30 40 DIEB Cc1ccc2cc(/C=N/NCc3ccccc3)c(Cl)nc2c1 5533025 WOBIODBRLFYFGF-CIAFOILYSA-N 309.800 4.320 30 40 DIEB COc1ccc(C(=O)/C=C/c2ccc(Cl)s2)cc1OC 12905407 OOKYFOXQLKVICG-GQCTYLIASA-N 308.786 4.315 30 40 DIEB Cc1nnc([C@@H](C)Sc2ccc(C#N)c(C(F)(F)F)c2)o1 95997476 PSULKLXUNYDADP-SSDOTTSWSA-N 313.304 4.122 30 40 DIEB N=C1N=C(c2ccccc2)/C(=N/Nc2ccccc2Cl)S1 100527170 IGNJGVVYZKZFAG-QSOMOFNKSA-N 314.801 4.236 30 40 DIEB CCCCCCOc1ccc(Br)cc1/C=N\O 103836892 BKAJAPZFNGTZKI-GDNBJRDFSA-N 300.196 4.216 30 40 DIEB Cc1ccc(/C=C2\S/C(=N\c3ccccc3F)NC2=O)cc1 5376301 XTCPALNXACKOCY-GDNBJRDFSA-N 312.369 4.026 30 40 DIEB CCNc1oc(-c2ccc(COc3ccc(C)cc3)o2)nc1C#N 8844481 PQFREOWVYJPFRB-UHFFFAOYSA-N 323.352 4.126 30 40 DIEB COc1cccc(/C=N/O)c1OCc1cccc2ccccc12 11887042 AQVQHRZUAJDRMS-UDWIEESQSA-N 307.349 4.236 30 40 DIEB O=C1C=Cc2ccccc2/C1=N\Nc1cccc(C(F)(F)F)c1 13302215 NWLSLAUVYKCYFS-CJLVFECKSA-N 316.282 4.118 30 40 DIEB Cc1cc(O)c(/C=N/c2cccc(C(=O)O)c2)c(C)c1Cl 15134906 WGOPDKOYUXUQPF-QGMBQPNBSA-N 303.745 4.111 30 40 DIEB CC(C)N1C(=O)/C(=C\c2ccncc2)S/C1=N\c1ccccc1 17167463 FATMJMGYCJLCNR-CASCGJKVSA-N 323.421 4.094 30 40 DIEB C=CCc1cc(C(=O)N[C@@H]2CCCc3ccccc32)ccc1OC 44901838 VHAWIAOKPUXMEQ-LJQANCHMSA-N 321.420 4.231 30 40 DIEB Oc1ccccc1NCCC(F)(C(F)(F)F)C(F)(F)F 1083811688 DTBXNHNPRGGMCX-UHFFFAOYSA-N 305.193 4.027 30 40 DIEB Cc1nn(CC(C)C)c(Cl)c1/C=C1\Cc2ccccc2C1=O 7742285 WITRABOEGVDSQB-NTEUORMPSA-N 314.816 4.323 30 40 DIEB N#Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cl 14686203 VHUMFIHKNHUTSH-UHFFFAOYSA-N 324.689 4.483 30 40 DIEB CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C2/CCCC[C@@H]2C)cc1 32577602 PQIXMEUOHYTNKI-YQTDRKPDSA-N 322.474 4.045 30 40 DIEB C=CCOc1cccc(NC(=O)[C@@H](C)Sc2ccccc2)c1 408563123 JBRNUJRCVJLNML-CQSZACIVSA-N 313.422 4.371 30 40 DIEB CC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1 409093553 APVDRLJYKMGTTD-FYJGNVAPSA-N 310.372 4.379 30 40 DIEB C=CCN(C(=O)c1ccc2nc(C)sc2c1)c1ccccc1 409188734 FXLGAXJVGMLHGW-UHFFFAOYSA-N 308.406 4.438 30 40 DIEB Cc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1 5862791 DZJBFFPBQIETCQ-UHFFFAOYSA-N 307.378 4.209 30 40 DIEB CC(=O)C1=C2CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@]43C)[C@@H]2CC1 263612655 YJTCYQZTDMGVPF-YFYJLLRASA-N 302.458 4.269 30 40 DIEB CCc1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1 60507 VBRFFPGVZKYMLU-RQZCQDPDSA-N 320.186 4.173 30 40 DIEB C=C(C)COc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1 1317612 KTLOTYYDANOAKY-UHFFFAOYSA-N 322.360 4.424 30 40 DIEB biogenic CCN(CC)c1ccc(/C=N/c2cc(Cl)ccc2O)c(O)c1 1513280 NJPOZWSJAMPJIY-YBFXNURJSA-N 318.804 4.348 30 40 DIEB Brc1ccc(/C=N/[C@@H]2C[C@@H]2c2ccccc2)cc1 3882989 QBVGILJFRIOZBX-JDPRVQSZSA-N 300.199 4.424 30 40 DIEB C=C(C)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O 12786687 NBRJYVMKWUFILZ-UHFFFAOYSA-N 316.813 4.355 30 40 DIEB N#Cc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1 16182493 XHWNCFKKFFWAKT-UHFFFAOYSA-N 321.327 4.386 30 40 DIEB Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)c(C)c1 19818286 SAPOFLJVQSZZKB-UHFFFAOYSA-N 305.425 4.478 30 40 DIEB CCCN1CCC(=NNc2ccnc3cc(Cl)ccc23)CC1 24035847 PELAOUJQRSFKLR-UHFFFAOYSA-N 316.836 4.162 30 40 DIEB CC(=O)[C@@H](/C=N/OCc1c(F)cccc1Cl)c1ccccc1 5283713 GZQKERAHSXEPFK-DGURAOSJSA-N 319.763 4.354 30 40 DIEB Fc1cccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c1 5600402 DWDCGDMMWWJTEE-CGOBSMCZSA-N 317.673 4.339 30 40 DIEB CC(C)(C)/N=C/c1nnn(-c2ccccc2)c1-c1ccccc1 16322843 TZOBIBBPSUHYAB-XSFVSMFZSA-N 304.397 4.152 30 40 DIEB CC/C(=N\Nc1ccc2ccccc2n1)c1ccc2c(c1)CCO2 98054874 IDRFDFAAORXPIS-OQKWZONESA-N 317.392 4.396 30 40 DIEB C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@@]1(O)C3 201125387 QFVOYBUQQBFCRH-JKXAUXGLSA-N 318.457 4.155 30 40 DIEB endogenous,in-man COc1cc(/C=N/c2cc(Cl)ccc2C)cc([N+](=O)[O-])c1O 409215847 BQMPDCRVYUAUIT-CAOOACKPSA-N 320.732 4.021 30 40 DIEB O=[N+]([O-])c1ccc(F)c(/N=C/c2c(O)ccc3ccccc23)c1 273831 TWLOMCJDXNBXHZ-VXLYETTFSA-N 310.284 4.343 30 40 DIEB COc1ccc([C@H]2C[C@@H]2/C(C)=N/OC(=O)c2ccc(C)cc2)cc1 4084813 YNOWZCQFIFSQHO-FGCHFJFUSA-N 323.392 4.340 30 40 DIEB C=CCN1C(=O)C2=C(CCCC2)[C@@H]1c1c(C)n(C)c2ccccc12 9668895 XMUPZFIVZHFTKN-HXUWFJFHSA-N 320.436 4.427 30 40 DIEB C=CCOc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1 225567884 FMWSMSKRKVNGBM-UHFFFAOYSA-N 305.736 4.296 30 40 DIEB CCc1cccc2c(C#N)cn(CCOc3ccc(C)cc3)c12 409194324 KACDSBKFNRHUEI-UHFFFAOYSA-N 304.393 4.463 30 40 DIEB C=C(C)[C@H]1Cc2c(C)nn(-c3cc(C)c4ccccc4n3)c2C1 337350 XPSPLKLANDQAJW-HNNXBMFYSA-N 303.409 4.328 30 40 DIEB Cc1ccc(CO/N=C/Nc2nccc(-c3cccs3)n2)cc1 6922852 NWQVFFFYNJACAN-UHFFFAOYSA-N 324.409 4.086 30 40 DIEB Cc1c(C(=O)OCc2cc(C#N)ccc2F)oc2ccccc12 10621405 YEJAZTDMRZTBIU-UHFFFAOYSA-N 309.296 4.109 30 40 DIEB ON=C1[C@H]2CCC[C@H]1[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 105372735 RIOCFBAWPXRPAZ-INDMIFKZSA-N 306.409 4.319 30 40 DIEB O=C(c1ccccc1)N1Cc2ccccc2C#Cc2ccccc21 2088617653 VNOHKBXTHVNRMV-UHFFFAOYSA-N 309.368 4.247 30 40 DIEB C#CCn1c(C)c(/C=N/c2oc(C)c(C)c2C#N)c2ccccc21 561447 FHPRYPLNHOKWMC-WSDLNYQXSA-N 315.376 4.415 30 40 DIEB N#Cc1cc([N+](=O)[O-])ccc1Nc1cccc(OC(F)(F)F)c1 8703017 MIQLWXLBALNWSL-UHFFFAOYSA-N 323.230 4.109 30 40 DIEB N#Cc1ccccc1-c1ccc(CSc2cccc[n+]2[O-])cc1 22473625 VDTPBSRJQPAXRW-UHFFFAOYSA-N 318.401 4.151 30 40 DIEB CCCC[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 103210226 KPPPEIDHPGRPFO-NHHUAYSWSA-N 306.446 4.308 30 40 DIEB C=CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 224662916 JESRCUANRIWABE-UHFFFAOYSA-N 315.438 4.191 30 40 DIEB Cc1ccc2c(c1)/C(=N/OC(=O)c1cccs1)CCS2 1396247 XAKNTWNVLUDEKM-FOWTUZBSSA-N 303.408 4.113 30 40 DIEB C[C@H](C#N)Sc1nn(-c2ccc(Cl)cc2)c(=S)s1 2639280 FPTWFDNEAYUTIY-SSDOTTSWSA-N 313.860 4.321 30 40 DIEB N#Cc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1 3446100 ZIJYOYDAARYZJZ-UHFFFAOYSA-N 306.394 4.185 30 40 DIEB CSc1cccc(C(=O)Nc2sc3c(c2C#N)CCC3)c1 4517496 KYCFEAKUDCPRIQ-UHFFFAOYSA-N 314.435 4.083 30 40 DIEB O/N=C1C(=C/c2ccccc2)/CCC[C@@H]/1[C@H](NO)c1ccccc1 16957340 ZRUMPUDVEPDHPW-YGOTZEHUSA-N 322.408 4.420 30 40 DIEB O=c1oc2ccccc2c(NC2CCCC2)c1/N=C(\O)C1CC1 20533771 VMWSGKATXAUEDI-UHFFFAOYSA-N 312.369 4.146 30 40 DIEB CC(C)c1nc(C#N)c(N2CCC(Cc3ccccc3)CC2)o1 26841351 REWNVBWSLGGFIK-UHFFFAOYSA-N 309.413 4.129 30 40 DIEB Oc1cc(Cl)ccc1/N=C/c1ccc(N2CCCC2)cc1 18143759 WQINTCUWISYSQC-XDHOZWIPSA-N 300.789 4.396 30 40 DIEB CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccc(C)o1 20501958 FLKDHPMDWDWMAD-UHFFFAOYSA-N 303.365 4.333 30 40 DIEB Cc1cc(C)c2c(-c3ccccc3)nc(SCCCC#N)n2n1 21722535 WQVAIHCZEMGHGR-UHFFFAOYSA-N 322.437 4.409 30 40 DIEB CCCCCCCCCC[N+](C)(C)CC(=O)N1CCCCC1 100934604 WAJRNMOQRWBQIL-UHFFFAOYSA-N 311.534 4.216 30 40 DIEB C[C@H]1C(=O)[C@@](c2cccs2)(C2CCCCC2)CC[N+]1(C)C 1593241 ZFFYEAFAROICEQ-KBXCAEBGSA-N 306.495 4.004 30 40 DIEB CC(C)c1ccc(/C=C2\Oc3cc(OCC#N)ccc3C2=O)cc1 11868660 ZHKPSJRQLXGHNY-ODLFYWEKSA-N 319.360 4.329 30 40 DIEB biogenic O=C1C=C/C(=N\Nc2cccc(C(F)(F)F)c2)c2ccccc21 16756583 OXDKYHXPKRHDKI-PXLXIMEGSA-N 316.282 4.274 30 40 DIEB O=[N+]([O-])c1ccc(/C=N/c2ccc(Br)cc2)s1 65211 PDHIFDZDOZWTDB-NTUHNPAUSA-N 311.160 4.169 30 40 DIEB C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CCC[C@H](O)[C@]3(C)CC[C@H]12 4727213 FFZVTLPCFSOGJI-WMDIELAYSA-N 302.458 4.269 30 40 DIEB O=C(/C=C/c1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1 6576409 IATWJBXMYUEPMS-ZRDIBKRKSA-N 319.316 4.350 30 40 DIEB COc1cc(/C=N/c2ccccc2C)cc(Br)c1O 8570808 JVMAEDXNLPMHHE-RQZCQDPDSA-N 320.186 4.222 30 40 DIEB N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCCCCC1 8613001 KXUIXACAHHVACW-JXMROGBWSA-N 311.360 4.236 30 40 DIEB COc1cc([C@H](C)NCc2cccc(C#N)c2)ccc1OC(C)C 30632435 YCRVZGLSLGLGQP-HNNXBMFYSA-N 324.424 4.205 30 40 DIEB Cc1csc([C@H](C#N)C(=O)[C@H]2C[C@@H]2c2cccc(Cl)c2)n1 50205008 AIHHJDQXCZOZKF-HZSPNIEDSA-N 316.813 4.085 30 40 DIEB C=CCOC(=O)/C=C/c1ccc(OCc2ccccc2C)cc1 216887018 YGATVSQOAPYWFH-JLHYYAGUSA-N 308.377 4.316 30 40 DIEB CCC/N=C(\Cl)CCc1c(C)[nH]c2c(C)cccc2c1=O 227148791 TYSIKWFXAHNQOM-CYVLTUHYSA-N 304.821 4.125 30 40 DIEB C=CCOc1cccc(/C=N/Nc2nc3ccccc3s2)c1 408590779 QJWABSJYTDJORR-LDADJPATSA-N 309.394 4.307 30 40 DIEB Cc1cc(/C=N\c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccccn1 409221516 RKDBYWAHSKJONS-NDENLUEZSA-N 320.352 4.148 30 40 DIEB Cc1ccc2cc(C#N)c(SCC(=O)c3ccccc3)nc2c1 410848 VWWOHZVAKLLGGD-UHFFFAOYSA-N 318.401 4.390 30 40 DIEB Cc1c(/C=N/c2ccc3c(c2)OCCO3)c2ccccc2n1C 3226390 UJMPLIOHJCZUGH-UDWIEESQSA-N 306.365 4.009 30 40 DIEB COc1ccc(-n2ccnc2SCc2ccccc2C#N)cc1 8706466 LQMSLFAPFFLRAO-UHFFFAOYSA-N 321.405 4.045 30 40 DIEB C[C@H]1CCc2sc(C(=O)N(CC#N)Cc3ccccc3)cc2C1 54246385 ACHSPVZSCMSWRD-AWEZNQCLSA-N 324.449 4.039 30 40 DIEB CCCCCCCCNC(=S)OCc1ccccc1[N+](=O)[O-] 59662299 HLXHWJGRIARJFR-UHFFFAOYSA-N 324.446 4.346 30 40 DIEB CCCCOc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1 226361608 TYFDYLXZZQMGBW-UHFFFAOYSA-N 318.376 4.380 30 40 DIEB CCOc1ccc(/C=C2/Sc3ccccc3C2=O)cc1OC 63801 HDXGFKNZRHVTQR-GZTJUZNOSA-N 312.390 4.423 30 40 DIEB C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)CC1=O 4417039 ZCVAOQKBXKSDMS-XIRDDKMYSA-N 302.414 4.002 30 40 DIEB in-man Cc1c(Cl)cccc1N/N=C1/Sc2ccccc2C1=O 16249981 ACIRPFCRMZXGCZ-OBGWFSINSA-N 302.786 4.362 30 40 DIEB CC(=O)Oc1ccccc1C(=O)/C=C\c1ccc(Cl)cc1 17314051 DNSODJKPYVIQPJ-FLIBITNWSA-N 300.741 4.161 30 40 DIEB Oc1ccccc1/C=N\CCCCCC/N=C/c1ccccc1O 95548006 DXVHKINVBJRBGQ-KBNZVFGVSA-N 324.424 4.196 30 40 DIEB O=C(Nc1ccccc1)c1ccccc1/N=C/c1cccc(O)c1 100003765 IEQCWGYFLRZMSZ-KGENOOAVSA-N 316.360 4.395 30 40 DIEB Cc1ccccc1N/N=C1/C=C(c2ccc(C(C)C)cc2)OC1=O 408726972 XGFYNWAKNXBPOX-PYCFMQQDSA-N 320.392 4.484 30 40 DIEB C=CCN(C(=S)Nc1ccc2conc2c1)c1ccccc1 409195427 ISTDACHALNVCRP-UHFFFAOYSA-N 309.394 4.217 30 40 DIEB CCC(/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(CC)CC 5742874 AQSLAENKMRDRNX-XNTDXEJSSA-N 308.338 4.117 30 40 DIEB C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(C#N)cc1 5938919 ZYNTZECQTZOVFU-DJKKODMXSA-N 305.168 4.096 30 40 DIEB COc1cccc(/C=N/NCc2c(Cl)cccc2Cl)c1 9196969 HITFZSCYWZHXGB-GIJQJNRQSA-N 309.196 4.126 30 40 DIEB C=CCC1=C(C)[C@H](OC(=O)/C=C\c2ccccc2Cl)CC1=O 17160690 SDQAOKBAZBWUMM-DOOKAGJSSA-N 316.784 4.130 30 40 DIEB CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)cc2)CC1 79031176 GAAZJKMOIVSYQD-UHFFFAOYSA-N 320.820 4.132 30 40 DIEB Cc1ccc(-c2nc(C#N)c(NCCOc3ccccc3)o2)cc1 96346068 WMPBRBKTQBYIRZ-UHFFFAOYSA-N 319.364 4.013 30 40 DIEB COc1ccc(-n2cccc2/C=N\c2ccc([N+](=O)[O-])cc2)cc1 408951070 HTKHFZNJDVIDDU-UYRXBGFRSA-N 321.336 4.145 30 40 DIEB CC(C)CCOc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1 4865096 QIPORCHSDKNGSK-DEDYPNTBSA-N 322.412 4.434 30 40 DIEB N#Cc1ccccc1CSc1nnc2sc3ccccc3n12 9366204 HSRARNAPIYDBIZ-UHFFFAOYSA-N 322.418 4.108 30 40 DIEB CCc1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1 44974991 XWFGWZSLCSWNAL-VAWYXSNFSA-N 311.381 4.075 30 40 DIEB C=CCOc1cccc(NC(=O)c2nccc3ccccc23)c1 60322133 FPNFNSSXQQZIHV-UHFFFAOYSA-N 304.349 4.052 30 40 DIEB Cc1ccc(CC(=O)[C@H](C#N)/C(O)=N/c2c(C)cccc2C)cc1 82067885 ASYAJTVLSWLZTR-KRWDZBQOSA-N 320.392 4.151 30 40 DIEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC/C2=N/O 118927720 SGALQGQEDXLRTC-NMABYZETSA-N 305.462 4.220 30 40 DIEB C(=N/Nc1nc2ccccc2nc1-c1ccccc1)\c1ccco1 6582454 RKSHBQZNSVFWIQ-DEDYPNTBSA-N 314.348 4.336 30 40 DIEB N#Cc1ccccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 7001808 LNWBAGYDJMCIOT-UHFFFAOYSA-N 308.215 4.278 30 40 DIEB CCCN1C/C(=C/c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 13477258 PYSJHLKVOITXQC-TVGQLCNQSA-N 317.432 4.448 30 40 DIEB Cc1ccc(-c2ccncc2)cc1NC(=O)C1(C#N)CCCC1 101847860 NSTKWQLQIXDFJP-UHFFFAOYSA-N 305.381 4.080 30 40 DIEB O=C(Nc1cccc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F 1781091 UJBGCMKVPMWSOM-UHFFFAOYSA-N 323.595 4.111 30 40 DIEB biogenic N#Cc1ccc([C@H]2Nc3ccccc3C(=O)N2C2CCCC2)cc1 8720916 QOVFJVKCXRVTGM-IBGZPJMESA-N 317.392 4.067 30 40 DIEB O=C(/C=C/c1ccc2ccccc2n1)c1cc(Cl)ccc1O 13154278 MOGBASXXMDTQMD-CSKARUKUSA-N 309.752 4.490 30 40 DIEB CC(/C=C\C(=O)c1ccccc1)=C\C=N/N(C)c1ccccc1 17064578 FEUBCKZDHSELCC-KLBAFRIGSA-N 304.393 4.494 30 40 DIEB N#Cc1ccc(NC(=O)CSc2ccc(F)cc2)cc1Cl 2652341 XRLDWYIUJCBHJT-UHFFFAOYSA-N 320.776 4.082 30 40 DIEB C#CCn1c(-c2cccc(Br)c2)nc2ccccc21 4426960 RCWLKGLHLSCQKV-UHFFFAOYSA-N 311.182 4.099 30 40 DIEB N#Cc1cccc(C(=O)Nc2cccc(OC3CCCC3)c2)c1 12907024 ZVSPSKPGZGNAMG-UHFFFAOYSA-N 306.365 4.132 30 40 DIEB CN(Cc1cccc(F)c1)C(=O)Nc1ccc(C#N)c(Cl)c1 40103390 MNHQXNLXSINHKG-UHFFFAOYSA-N 317.751 4.015 30 40 DIEB C[C@H](SCC(=O)Nc1sccc1C#N)c1ccccc1F 58277727 LSBHBMQNRZTXMA-JTQLQIEISA-N 320.414 4.192 30 40 DIEB C=C(C)CN(CC)C(=O)Nc1cc(-c2nc(C)co2)ccc1C 95414297 WAMDCJZZKQSQCD-UHFFFAOYSA-N 313.401 4.388 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC4(CC4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 118919270 IFIMOKPOZBFPSW-NHWXPXPKSA-N 314.469 4.269 30 40 DIEB C=CCOC(=O)c1cc(Cl)c2[nH]c(-c3ccccc3)nc2c1 216920808 UHCYVAWVTTYLTJ-UHFFFAOYSA-N 312.756 4.226 30 40 DIEB CCc1ccc2c(c1)/C(=N/Nc1ccc(C(C)C)cc1)C(=O)N2 223727101 ZAPXESVQNDBBMT-UHFFFAOYSA-N 307.397 4.141 30 40 DIEB CC1=CC(=O)C[C@@H]2CC[C@@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]12C 245204391 ANJQEDFWRSLVBR-LZBJGFFQSA-N 302.458 4.125 30 40 DIEB O=C(O)c1ccc(N/N=C/C(Cl)=C/c2ccccc2)cc1 3524946 HMKBRWINRLTVHQ-FJYMYNMMSA-N 300.745 4.062 30 40 DIEB COc1ccc(C(=O)/C=C/c2ccccc2)c2c(O)cccc12 4026219 BOMMWKHNOCMZMH-ZRDIBKRKSA-N 304.345 4.450 30 40 DIEB biogenic C=CCN1C(=O)S/C(=C/c2ccc(-c3ccccc3)o2)C1=O 4472394 MKOFAOSLUDTUEY-RVDMUPIBSA-N 311.362 4.169 30 40 DIEB C[C@]1(/[N+]([O-])=C/c2ccc(Cl)cc2Cl)CCCC/C1=N\O 13785795 LYPKRGJRZPELCO-NKZAVDISSA-N 315.200 4.086 30 40 DIEB C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1C(C)(C)[C@H](O)CC[C@@]21C 2332243426 WCCSCYNITLVVJD-JYBIWHBTSA-N 302.458 4.435 30 40 DIEB C=CCn1c(SCCOc2ccccc2)nc2ccccc21 3108080 SJKPVNIUAYAPTK-UHFFFAOYSA-N 310.422 4.393 30 40 DIEB C=CCn1c(-c2ccccc2)cs/c1=N\c1cccc(O)c1 4567484 DWEOVTGGSQLAMG-HNENSFHCSA-N 308.406 4.341 30 40 DIEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3)S2)c(C)c1 12032513 OYHKERQRVYGFMT-WJDWOHSUSA-N 308.406 4.195 30 40 DIEB COC(=O)c1ccc(/N=C/c2cccn2-c2ccccc2)c(C)c1 59678477 XBQOTWNAKVRQMA-KGENOOAVSA-N 318.376 4.323 30 40 DIEB O=C(Nc1ccc(/N=C/c2cccnc2)cc1)c1ccccc1 100384237 PIRYDCZFCVRYQH-KGENOOAVSA-N 301.349 4.085 30 40 DIEB CC1(C)OC12[C@H]1c3c(F)c(F)c(F)c(F)c3[C@H]2[C@@H]2C=CC=C[C@@H]21 101049805 UXZPCDKSPSVOHF-LIYLWGJBSA-N 322.301 4.343 30 40 DIEB C=CCc1cc(/C=C/C(=O)O)cc(OC)c1OCc1ccccc1 216884281 YDRYEQYVEJQRHT-ZHACJKMWSA-N 324.376 4.101 30 40 DIEB Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCCC2 484454 VXEMAKYBRVZKSG-UHFFFAOYSA-N 310.422 4.449 30 40 DIEB CCCCCCC[C@@H]1S/C(=N\N=C\c2cccs2)NC1=O 2054430 FBPACMQMRSRUCU-XDUBLRSXSA-N 323.487 4.030 30 40 DIEB C=CCNCc1cc(Cl)c(OCc2cccs2)c(OC)c1 7539909 GGUGNQLIMNGXPV-UHFFFAOYSA-N 323.845 4.265 30 40 DIEB N#Cc1cccc(C(=O)Nc2cc(Cl)cc3cccnc23)c1 32753676 NZYBZLDUBOUESV-UHFFFAOYSA-N 307.740 4.012 30 40 DIEB C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCCC(=O)O 34465201 UZPUBNINOVQPMB-ZZCKCESHSA-N 308.418 4.105 30 40 DIEB biogenic,in-vitro CC(C)CCC(=O)[C@@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 66544803 LUZOLCFGWAQKAX-OAHLLOKOSA-N 323.421 4.294 30 40 DIEB C=CCn1c(C)csc1=Nc1cccc(Br)c1 254305673 UOWFXMAQUZQNHW-UHFFFAOYSA-N 309.232 4.039 30 40 DIEB C#CCOc1c(Cl)cc(CNc2ccccc2C)cc1OC 409115506 RXBFPVLRQPSWNF-UHFFFAOYSA-N 315.800 4.281 30 40 DIEB O=C(/C=C\c1ccnc2ccccc12)c1ccc([N+](=O)[O-])cc1 4773299 MDPNIEWCQQIJPW-YFHOEESVSA-N 304.305 4.039 30 40 DIEB CCCOc1cccc(/C=N/NCc2ccccc2Cl)c1 8811823 PKKLVGCXAFFXOD-XDHOZWIPSA-N 302.805 4.253 30 40 DIEB CCCCC[C@H](CN(C)C)C(=O)/C=C\c1ccc(OC)cc1 17126411 OTANJPJTDDMPRE-VWILAXROSA-N 303.446 4.036 30 40 DIEB CC1=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 17300866 RSOKUNXLBOCFIH-VPFGTQIVSA-N 302.458 4.269 30 40 DIEB biogenic C=CCN(Cc1ccccc1)C(=O)c1ccc(-c2cnco2)cc1 58105060 CVJQGDNVDBKGKX-UHFFFAOYSA-N 318.376 4.170 30 40 DIEB O=C1c2ccccc2C(=O)C1/C=N\c1cccc(C(F)(F)F)c1 100407591 JTXNVGMGDGKPRH-NKVSQWTQSA-N 317.266 4.103 30 40 DIEB CCCCCCCCONC(=O)Nc1ccc([N+](=O)[O-])cc1 100844494 UNQONQROPSHDIQ-UHFFFAOYSA-N 309.366 4.008 30 40 DIEB C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@]3(C)[C@H](CC[C@@]3(C)O)[C@H]12 263605458 PTQMMNYJKCSPET-HVEBPZSMSA-N 302.458 4.125 30 40 DIEB O=C(O)c1cccc(-n2cccc2/C=N\c2ccccc2F)c1 409105050 IDUYHYDNSVIGOU-NDENLUEZSA-N 308.312 4.065 30 40 DIEB COc1ccccc1[C@@H](CC(=O)c1ccc(C)cc1)C(C#N)C#N 411541 ACIZEAWHXDQPLO-SFHVURJKSA-N 318.376 4.024 30 40 DIEB Cc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C#N)c1C 4155553 ZTHLPAUHADMEDX-UHFFFAOYSA-N 314.454 4.392 30 40 DIEB CCCOc1ccccc1/C=N/N=C(\S)Nc1ccccc1 5237169 PCMVIEJUXFUGAO-QGOAFFKASA-N 313.426 4.207 30 40 DIEB Cc1cc(C)c(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)c1 6862076 GMNUBEOQWFAMJZ-ZVBGSRNCSA-N 307.319 4.472 30 40 DIEB O=C(/C=C/c1c(F)cccc1F)c1ccc2c(c1)OCCCO2 14184684 HCPBZBGTTCXQEP-VOTSOKGWSA-N 316.303 4.022 30 40 DIEB Cc1ccc(C(C)C)cc1O[C@H](C)C(=O)Nc1cccc(C#N)c1 20883354 VLQIAMMIGAJFHS-OAHLLOKOSA-N 322.408 4.396 30 40 DIEB CC(/C=N\n1c(S)nnc1C1CCCCC1)=C\c1ccco1 32109683 LIJOPJXUBNHEIH-FNZYXYELSA-N 316.430 4.145 30 40 DIEB CCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 112013700 CAKIBOFAOXSLNI-CYBMUJFWSA-N 301.427 4.105 30 40 DIEB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(=O)C=Cc1ccccc1 2049241047 SODPQZYHRWLODB-AYBZRNKSSA-N 314.425 4.273 30 40 DIEB O=C(Nc1cc(C(F)(F)F)ccc1Cl)ON1CCCCC1 1568656 GLYWHEKRPATAEL-UHFFFAOYSA-N 322.714 4.308 30 40 DIEB C=C(Br)CNC(=O)Nc1ccc(Cl)c(Cl)c1 1639289 IAADVFXQPMIOMV-UHFFFAOYSA-N 324.005 4.024 30 40 DIEB COc1cccc(-n2c(-c3ccccc3)cnc2SCC#N)c1 5263669 VQCJPLKUWJETIH-UHFFFAOYSA-N 321.405 4.164 30 40 DIEB Cc1sc(N/N=C/c2ccccc2O)nc1-c1ccccc1 5610747 KVSZWJBRBQPXCO-WOJGMQOQSA-N 309.394 4.270 30 40 DIEB Cc1ccc2[nH]c(S/C=C\C(=O)c3ccc(F)cc3)nc2c1 5634923 XGSKRLDYDQEMSI-HJWRWDBZSA-N 312.369 4.499 30 40 DIEB O=C(C[n+]1ccccc1)[C@@H]1CCC[C@H]2C[C@H]3CCCC[C@H]3C[C@@H]21 5734399 BARBMKSLHDLAIV-CXQPBAHBSA-N 312.477 4.176 30 40 DIEB Cc1ccc(NC(=S)N(CCC#N)Cc2ccccc2)cc1C 6488063 DYZVZCZTZSXETP-UHFFFAOYSA-N 323.465 4.416 30 40 DIEB CC[C@H](C)c1ccc(NC(=O)COc2ccccc2C#N)cc1 6619064 DCWAJSRJVMVXBH-AWEZNQCLSA-N 308.381 4.089 30 40 DIEB CCOc1cc(/C=N/c2ccccc2)cc(Br)c1O 6958616 QXEMVNKZYFETGM-LICLKQGHSA-N 320.186 4.304 30 40 DIEB C=CCc1cc(C(=O)Nc2ccccc2Cl)ccc1OC 14401077 RGWRSQLTDHPVAK-UHFFFAOYSA-N 301.773 4.329 30 40 DIEB CC(=C/C=N\N(C)c1ccccc1)/C=C1/Cc2ccccc2C1=O 17064576 SBPVXQDVGFQDML-HUZZMVKYSA-N 316.404 4.420 30 40 DIEB C/C(=N\Nc1nncc2ccccc12)c1nc2ccccc2s1 21909135 WXMLSMDNJBSUAK-RGVLZGJSSA-N 319.393 4.076 30 40 DIEB C=CCN(CC=C)C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 72003757 KOAMRFYZJXZUCY-HNNXBMFYSA-N 309.409 4.153 30 40 DIEB Cc1ccc(-c2ncc(CNc3ccc(CC#N)cc3)s2)o1 97115658 MSEMAJAAGUFCRM-UHFFFAOYSA-N 309.394 4.390 30 40 DIEB Cc1ccc(C(=O)/C=C/c2cc3c(cc2Cl)OCO3)cc1 408692517 OFWOYJMGYBZKKC-VOTSOKGWSA-N 300.741 4.273 30 40 DIEB Cn1cnc2cc(/N=C/c3ccc(Br)cc3)ccc21 499534 NOWXEMFGQXLHTQ-RQZCQDPDSA-N 314.186 4.086 30 40 DIEB CC(C)Oc1cccc(/C=N/N=C(\S)Nc2ccccc2)c1 4136690 KPQHOXGIFMCXFQ-LDADJPATSA-N 313.426 4.206 30 40 DIEB Cc1ccccc1N/C(CCN1CCCCC1)=N/C(C)(C)C 17123082 FFMFQBKLSIBWEN-UHFFFAOYSA-N 301.478 4.480 30 40 DIEB N#CCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 18829522 ULCWULGGGDANBJ-UHFFFAOYSA-N 321.163 4.148 30 40 DIEB Brc1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1 59138686 NQKPFQZINBVYES-GZTJUZNOSA-N 319.202 4.393 30 40 DIEB C[C@@H](NC(=O)N(C1CC1)[C@H](C)c1ccco1)c1cccc(C#N)c1 86426040 UVOSAJOELWWCEK-ZIAGYGMSSA-N 323.396 4.147 30 40 DIEB O=[N+]([O-])c1ccc2c(c1)/C(=N/O)c1cc(Cl)c(Cl)cc1-2 102885003 RYQFXINIVCENDT-SSZFMOIBSA-N 309.108 4.109 30 40 DIEB N#Cc1cccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1 2627205 GIBSVLVVDUKAFI-BQYQJAHWSA-N 316.282 4.229 30 40 DIEB C[C@]12CC[C@@H]3[C@@H](CC[C@@]4(C#N)CC(=O)CC[C@]34C)[C@@H]1CCC2=O 4026136 JLTXGDODGVGDDX-XLQBFBSWSA-N 313.441 4.061 30 40 DIEB biogenic C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N\O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 4082983 VHLNMRCAXRWHOK-BXIWTXBNSA-N 305.462 4.220 30 40 DIEB Cc1ccc(COc2ccc(C#N)cc2Br)cc1 6204522 CQWCCUVRTRCCBG-UHFFFAOYSA-N 302.171 4.208 30 40 DIEB CCCC(=O)Nc1ccc(-c2csc(NN=C(C)C)n2)cc1 6782925 WIIGYKYIGQEEOB-UHFFFAOYSA-N 316.430 4.356 30 40 DIEB N#Cc1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1 7598806 VFDWSNDWVXXOOC-UHFFFAOYSA-N 313.769 4.074 30 40 DIEB C=C(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O 13646795 HFQRIKISCRTEMT-UHFFFAOYSA-N 300.741 4.221 30 40 DIEB in-vitro C=CCc1ccc(OCc2nc3cc(C)c(C)cc3[nH]2)c(OC)c1 21658814 IZAVUZVWNFYDNH-UHFFFAOYSA-N 322.408 4.496 30 40 DIEB biogenic COc1ccc(OC)c(C(=O)/C=C/Nc2cc(C)ccc2C)c1 51318557 OMMJZXQMFRRXAY-MDZDMXLPSA-N 311.381 4.129 30 40 DIEB CCCCCCCC[C@@H]1O[C@H]1[C@@H](O)CCCCCCC(=O)O 143161000 GQEOLYBERRZZCE-BQFCYCMXSA-N 314.466 4.291 30 40 DIEB biogenic,in-vitro C#CCn1cc(/C=N/NCc2ccccc2Cl)c2ccccc21 8811545 VQBPVTNKYUTCOD-LPYMAVHISA-N 321.811 4.052 30 40 DIEB C/C(=N\N1[C@@H](C)CCC[C@H]1C)c1ccc(Cl)c([N+](=O)[O-])c1 12659502 AXYKYOFNSMEQJL-GEWUBVFTSA-N 309.797 4.235 30 40 DIEB CCn1c2ccc(/C(C)=N\O)cc2c2cc(/C(C)=N\O)ccc21 13110425 SMADFIJMWGFTLC-YZLQMOBTSA-N 309.369 4.211 30 40 DIEB C=CCn1c(COc2ccc(C(C)C)c(C)c2)n[nH]c1=S 41689970 YFTCGZORQUQDNH-UHFFFAOYSA-N 303.431 4.138 30 40 DIEB N#Cc1c(N2CCCC2)cc(-c2cccnc2)c2c1CCCS2 96319428 KSEHKMXIUHFUHI-UHFFFAOYSA-N 321.449 4.259 30 40 DIEB C=CCOC(=O)c1ccc(OCc2ccc(F)cc2)c(Cl)c1 216813185 WLNULFWKBNKBTD-UHFFFAOYSA-N 320.747 4.401 30 40 DIEB COc1cc2c(cc1/C=N\c1cccc3ccccc13)OCO2 409104913 LBQJUHHSMZPPKQ-JAIQZWGSSA-N 305.333 4.328 30 40 DIEB N#CC1(c2ccccc2)CCN(c2ccnc3ccccc23)CC1 1889022073 RNWWUDZPIDPSHM-UHFFFAOYSA-N 313.404 4.297 30 40 DIEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)C3CC3)c2C#N)C1 998368 FKQDCKAINXAKFU-NSHDSACASA-N 302.443 4.119 30 40 DIEB CCCCCCCCNC(=O)C(=O)Nc1cccc(Cl)c1C 3151072 PTEKQQHGCHOGKV-UHFFFAOYSA-N 324.852 4.064 30 40 DIEB Cc1cc(C)n(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)n1 3662527 SLODIZUVHPOGPS-UHFFFAOYSA-N 312.188 4.064 30 40 DIEB N#Cc1cccc(C(=O)OCCSc2ccc(Cl)cc2)c1 5473823 QLJLNJKFPHYOEU-UHFFFAOYSA-N 317.797 4.161 30 40 DIEB c1ccc2c(c1)Cc1ccccc1C2=NNc1nc2ccccc2[nH]1 6025727 OUCZMUZAZAAZDH-UHFFFAOYSA-N 324.387 4.332 30 40 DIEB C=CCc1ccc(O[C@@H](C)c2nc3ccccc3[nH]2)c(OC)c1 21658891 CKJRUDIDGWHWKY-ZDUSSCGKSA-N 308.381 4.440 30 40 DIEB biogenic N#CCSc1ncc(-c2ccccc2)n1Cc1ccccc1 44085419 PYDZKIAYECOGAP-UHFFFAOYSA-N 305.406 4.214 30 40 DIEB Cc1cc(NC(=O)C2(C#N)CCCC2)ccc1Oc1cccnc1 57309515 DLQLGOMOIWHBQU-UHFFFAOYSA-N 321.380 4.205 30 40 DIEB CC(=O)n1c2ccccc2c2c(C#N)c(N3CCCCC3)sc21 497808 JHLWYXYVDAVOSO-UHFFFAOYSA-N 323.421 4.378 30 40 DIEB N#CC(C#N)[C@H](CC(=O)c1cccs1)c1cccc(Cl)c1 1262343 VXSVYNHOEUJBSH-CQSZACIVSA-N 314.797 4.421 30 40 DIEB CCCCCCCCOC(=O)C[N+](C)(C)C/C=C(/C)Cl 1757896 IKQKLSRRZZZKLN-PTNGSMBKSA-N 304.882 4.109 30 40 DIEB CN1C(=O)/C(=N\c2cc(Cl)cc(Cl)c2)c2ccccc21 2561726 YWXVLIMRXPAHNA-JXAWBTAJSA-N 305.164 4.091 30 40 DIEB CC(C)CC(=O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1 4837120 RHRSEZQUWLVSHO-MKMNVTDBSA-N 324.211 4.198 30 40 DIEB CC1=C/C(=N\NC(=S)Nc2ccccc2C(F)(F)F)CC1 7039897 YPEYOLUOCRLOSH-GRSHGNNSSA-N 313.348 4.088 30 40 DIEB CN(C)c1ccc(/C=C2/CCC(=C3SCCS3)C2=O)cc1 34771480 WDYRXKBTYGYUPK-QBFSEMIESA-N 317.479 4.191 30 40 DIEB O=C1C(Cc2ccccc2)=C(O)c2cccc3ccc(O)c1c23 100018099 VXCOOYTTWJLFDD-UHFFFAOYSA-N 302.329 4.254 30 40 DIEB Cc1[nH]c2ccccc2c1C1CCN(c2ccc(C#N)nc2)CC1 301521632 NSFUYQXTLAWLNF-UHFFFAOYSA-N 316.408 4.127 30 40 DIEB C=CCOc1ccc(NC(=O)c2cc3cccc(OC)c3o2)cc1 408700487 GUBGJDRNPJXKGB-UHFFFAOYSA-N 323.348 4.259 30 40 DIEB Cc1nn(-c2ccccc2)c(C)c1/N=C/c1ccc([N+](=O)[O-])cc1 408976977 UDWORTDSBBHVFU-XDHOZWIPSA-N 320.352 4.148 30 40 DIEB O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1O 5518421 JALZPTHFPCBWAX-DHZHZOJOSA-N 319.316 4.350 30 40 DIEB C#CCN(Cc1ccc(C)cc1)Cc1nc2ccccc2s1 60099537 IRJJSUSULUPHRJ-UHFFFAOYSA-N 306.434 4.240 30 40 DIEB N#Cc1c(CN2CCCSc3ccccc32)cn2ccccc12 70038281 GRHICYMDEKWYST-UHFFFAOYSA-N 319.433 4.313 30 40 DIEB CN(CCCC1(C#N)CCOCC1)Cc1ccc(F)c(Cl)c1 225629127 LHMMQVWXMDDWJC-UHFFFAOYSA-N 324.827 4.011 30 40 DIEB Cc1ccc(Oc2c(N)cc(C#N)n2Cc2ccccc2F)cc1 225880751 PDYKFIFVJDSKKT-UHFFFAOYSA-N 321.355 4.230 30 40 DIEB N#Cc1c(NC(=O)c2ccc(Cl)s2)sc2c1CCC2 267224 SDHZEJIVWNQBMX-UHFFFAOYSA-N 308.815 4.076 30 40 DIEB Cc1ccc(C(=O)CSc2nc3c(cc2C#N)CCC3)c(C)c1 496224 IDCPCQXBZXUXDW-UHFFFAOYSA-N 322.433 4.034 30 40 DIEB COc1ccccc1/C=N/NCc1c(Cl)cccc1Cl 9194947 ISSVEOGBIYIVIP-GIJQJNRQSA-N 309.196 4.126 30 40 DIEB N#Cc1csc(C(=O)NC2CCC(c3ccccc3)CC2)c1 84076030 AZUGUYJFVDEBTP-UHFFFAOYSA-N 310.422 4.076 30 40 DIEB CCN1C(=O)/C(=C\c2ccco2)S/C1=N/c1ccc(F)cc1 409230939 HCDCNNBLALSLFD-WVTXTPTHSA-N 316.357 4.043 30 40 DIEB C/C(=N\Nc1nc2ccccc2[nH]1)c1ccccc1OC(F)F 4864392 GBVVKZXAFAZQNQ-UFFVCSGVSA-N 316.311 4.000 30 40 DIEB N#Cc1ccc(-c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)cc1 14205289 CBTXBXPILNGJIR-UHFFFAOYSA-N 317.304 4.321 30 40 DIEB C=CCOc1ccc(C(=O)N[C@H](C)c2ccc(CC)cc2)cc1 223020520 KIJKXGLBRMNGDF-OAHLLOKOSA-N 309.409 4.305 30 40 DIEB CN(CC[C@](C#N)(CCC#N)c1ccccc1)Cc1ccccc1 5599781 PFGSRWKMSQVMCU-NRFANRHFSA-N 317.436 4.274 30 40 DIEB O=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1 6339609 RHUZWOQCENJPPY-AATRIKPKSA-N 316.200 4.417 30 40 DIEB Cc1ccccc1C(=O)/C=C1/c2ccccc2CC(C)(C)N1C 33932123 YFOIISQFQTXOBA-UYRXBGFRSA-N 305.421 4.485 30 40 DIEB O=C1/C(=C/c2c(Cl)cccc2Cl)Cc2c1ccc(O)c2O 89768005 JLTOPFCSAWRQKQ-BQYQJAHWSA-N 321.159 4.227 30 40 DIEB N#Cc1ccc(-c2cccs2)nc1SCc1ccncc1 62994 BJSOMKQBYUYZLD-UHFFFAOYSA-N 309.419 4.369 30 40 DIEB Cn1nc(C(F)(F)F)c(C#N)c1Oc1ccc(C(C)(C)C)cc1 3052750 PEHHYBMDKXXTDC-UHFFFAOYSA-N 323.318 4.400 30 40 DIEB N#Cc1cccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1 6998311 BGSJPGVSJJNIBE-UHFFFAOYSA-N 312.372 4.406 30 40 DIEB Cc1sc(NC(=O)c2cccc(OC(C)C)c2)c(C#N)c1C 9142107 LHRGQSIATXCRHL-UHFFFAOYSA-N 314.410 4.276 30 40 DIEB CC(C)c1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCCO3)cc1 51318644 FCJNXOBLOHXEDG-MDZDMXLPSA-N 323.392 4.390 30 40 DIEB CSC(=Nc1nc2c([N+](=O)[O-])cc(C)cc2s1)SC 57352495 MQMYKCFCNZSFJN-UHFFFAOYSA-N 313.429 4.226 30 40 DIEB COC(=O)c1ccccc1-c1ccc(/C=N/c2ccc(O)cc2)o1 574700 PEKUHOBQIPEKAQ-UDWIEESQSA-N 321.332 4.189 30 40 DIEB Cc1ccc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)cc1 1023218 CDNXSRIPKSISHM-LFIBNONCSA-N 308.406 4.195 30 40 DIEB O=C1CC2(CCCCC2)CC(=O)C1=CNc1cc(F)ccc1F 9532892 OKUOKOBPYUVANY-UHFFFAOYSA-N 319.351 4.143 30 40 DIEB Cc1sc(NC(=O)N[C@@H](C)c2cccs2)c(C#N)c1C 24564020 SQGWAOKIZYEKKI-VIFPVBQESA-N 305.428 4.181 30 40 DIEB C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 33741221 DIAJCMVFGKWTEP-SXYSDOLCSA-N 312.453 4.468 30 40 DIEB CC(C)=NNc1nc2c(N3CCC(C)CC3)cccc2s1 57328231 YDMOKQZYPTXVKM-UHFFFAOYSA-N 302.447 4.340 30 40 DIEB CC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C 97975764 DNUWMYUNKVSEGO-AGKXRFJRSA-N 308.421 4.340 30 40 DIEB in-vitro CCOc1ccc(Cl)cc1/C=N/c1ccc(C(=O)O)cc1 409105601 IYJJJRUVFYAGKG-VCHYOVAHSA-N 303.745 4.188 30 40 DIEB O=C(c1cc(F)cc(C(F)(F)F)c1)C(F)(F)C(F)(F)F 575242650 BPYBAHOAEFJZFE-UHFFFAOYSA-N 310.115 4.225 30 40 DIEB CCCCCCCCCCn1cnc2c(=S)nc(N)[nH]c21 1652251 YXFITSIETKQSNS-UHFFFAOYSA-N 307.467 4.212 30 40 DIEB COc1ccc([C@H]2O[C@]23CC(C)(C)c2ccccc2C3=O)cc1 1744806 SRXZBCFCVYQQHL-QUCCMNQESA-N 308.377 4.070 30 40 DIEB CCc1ccccc1/N=C1/NC(=O)/C(=C\c2cccs2)S1 5376756 GJDFTLJLEQYVES-GXDHUFHOSA-N 314.435 4.202 30 40 DIEB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1C#N 6304876 YNOCGKXBKLBRQQ-UHFFFAOYSA-N 314.772 4.008 30 40 DIEB Cc1ccc(C)c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)c1 8074010 QRTLCFMSFGBELJ-CYBMUJFWSA-N 316.451 4.037 30 40 DIEB O/N=C1C(=C/c2ccccc2)\CCC[C@@H]\1[C@H](NO)c1ccccc1 104285397 ZRUMPUDVEPDHPW-KZLVKCPFSA-N 322.408 4.420 30 40 DIEB C=CCOC[C@H]1C[C@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl 104326983 RANOUTODVJUUNK-PPKCKEKNSA-N 302.028 4.257 30 40 DIEB CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(CC)cc2)cc1 409094147 CHCBOHTVKCYNKC-BUHFOSPRSA-N 323.392 4.234 30 40 DIEB CN(C)c1ccc(/C=N/c2ccc(OC(F)(F)F)cc2)cc1 65744 RCHMKWYFIQJFRR-RGVLZGJSSA-N 308.303 4.402 30 40 DIEB O=C(/C=C/c1ccccc1Br)c1ccc(O)cc1 5128122 RIWSFDMKZXGFFI-JXMROGBWSA-N 303.155 4.051 30 40 DIEB C(=N\Nc1nccs1)\c1ccccc1OCc1ccccc1 31854310 MINIXZDXKHWOIX-UNOMPAQXSA-N 309.394 4.168 30 40 DIEB Cc1ccc(/C=C/C(=O)[C@H](C#N)c2nc3ccccc3s2)o1 47365271 AOSNPVWQINEMSI-XEHSLEBBSA-N 308.362 4.087 30 40 DIEB N#Cc1c(F)cccc1NCCc1nc2cc(F)ccc2s1 89768089 LGERLAVZMSNVGZ-UHFFFAOYSA-N 315.348 4.101 30 40 DIEB O=C(/C=C/Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 104821284 FFWLINVDBWGCBW-MDZDMXLPSA-N 302.717 4.057 30 40 DIEB C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@]3(C)[C@H](CC[C@]3(C)O)[C@H]12 263605456 PTQMMNYJKCSPET-BUIUMOGMSA-N 302.458 4.125 30 40 DIEB Cc1cc(N2CCCC2)ccc1/C=N\c1cc(C(=O)O)ccc1C 408961361 SADRZFSZONEPSA-BKUYFWCQSA-N 322.408 4.352 30 40 DIEB C=CCc1cc(CO)cc(OCC)c1OCc1ccccc1F 409116178 UIYLIQKZWYBLEX-UHFFFAOYSA-N 316.372 4.024 30 40 DIEB C=CCOc1cccc(NC(=O)c2cccc(OCC(=C)C)c2)c1 10372955 POQDJTAGQGHQLA-UHFFFAOYSA-N 323.392 4.459 30 40 DIEB O=C1/C(=C\c2ccc(C(F)(F)F)cc2)COc2ccccc21 12368706 QQQRPLKCVLQRMZ-XFXZXTDPSA-N 304.267 4.364 30 40 DIEB N#Cc1ccc(C(=O)Nc2ccc(Cl)c3ncccc23)cc1 26071389 CWOGSDFNEXFGSP-UHFFFAOYSA-N 307.740 4.012 30 40 DIEB N#Cc1ccc(CN2CCC[C@@H]2Cc2ccccc2Cl)cc1 60038523 FDZDFONAUACJIU-GOSISDBHSA-N 310.828 4.419 30 40 DIEB N#Cc1ccccc1CNc1ccc(-n2cccn2)c(Cl)c1 66825651 WAUDSNMASIEQPD-UHFFFAOYSA-N 308.772 4.009 30 40 DIEB CCCCCCCC[C@@H]1O[C@@H]1[C@@H](O)CCCCCCC(=O)O 143160616 GQEOLYBERRZZCE-XYJFISCASA-N 314.466 4.291 30 40 DIEB biogenic,in-vitro Brc1ccc(/C=N/Nc2ccc3ccccc3n2)o1 408988540 DSJJHRSAMATDLZ-CXUHLZMHSA-N 316.158 4.036 30 40 DIEB CC1(C)[C@H]2CC[C@]1(C)C(=O)C(Br)=C2Br 4266981 RISAXLJIPFJKRX-UPONEAKYSA-N 322.040 4.013 30 40 DIEB biogenic C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(OC(F)F)cc1 5070855 SUOTTYSDTNYNPM-UFFVCSGVSA-N 316.311 4.000 30 40 DIEB Cc1ccc(C)c(NC(=S)N/N=C/[C@H](C)c2ccccc2)c1 13684567 FERQEQHJYIKJII-UZUMKDMXSA-N 311.454 4.379 30 40 DIEB CC(C)(C)c1ccc2c(c1)c1c3n2CCN(CC#N)[C@@H]3CCC1 26907355 YVUGUXFUALDTOD-GOSISDBHSA-N 307.441 4.155 30 40 DIEB Cc1cc(-c2csc(N/N=C/c3cccnc3)n2)ccc1F 28465482 IPSTZNSTSIZZGV-DJKKODMXSA-N 312.373 4.099 30 40 DIEB Cc1ccc2nc(N/N=C\c3cc(Cl)ccc3O)sc2c1 95482076 ZNRLLHSNWHGVMR-IUXPMGMMSA-N 317.801 4.410 30 40 DIEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N/OC(=O)c1cccnc1Cl)C2 100098221 LEHSMHHXKJBPFH-NODPONAASA-N 306.793 4.094 30 40 DIEB COc1cc2c(cc1/C=N\c1cccc(Cl)c1C)OCO2 409096432 JSVOTPHHPXEDFU-LSCVHKIXSA-N 303.745 4.136 30 40 DIEB CCN(CC)C(=S)S[C@H](C)O/N=C(/C)c1ccccc1 5794454 FATUOSRFBGNAFS-OPCAMPFDSA-N 310.488 4.133 30 40 DIEB CCc1ccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)cc1 6882337 LRLFJFURIFFCHY-UHFFFAOYSA-N 316.404 4.497 30 40 DIEB Cc1nc(SCC#N)c2c(-c3cccs3)csc2n1 9806846 KOYLJQAPXHLIEK-UHFFFAOYSA-N 303.437 4.344 30 40 DIEB C=CCOc1ccc(NC(=S)NCCSC(C)(C)C)cc1 225352210 RSIYZYUABNZXDC-UHFFFAOYSA-N 324.515 4.070 30 40 DIEB C#CCOC(=O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 226258113 WRXGAZFEIPBPDB-VQHVLOKHSA-N 320.266 4.155 30 40 DIEB N=C1S/C(=C\c2ccc(Cl)cc2)C(=O)[C@H]1c1nccs1 137822911 QYGHHOGJFUFDOL-AAZDMDIYSA-N 320.826 4.214 30 40 DIEB Cc1cc(C(=O)O)ccc1/N=C/c1c(O)ccc2ccccc12 345503 HCGGUBXKKWXERU-RGVLZGJSSA-N 305.333 4.303 30 40 DIEB COc1ccc(/C=N/c2c(N)sc3nc(C)cc(C)c23)cc1 4707384 VSNRQPCAPYJZAY-DJKKODMXSA-N 311.410 4.255 30 40 DIEB O=C(C[C@H]1C=CCC1)Nc1cccc(C#Cc2cccs2)c1 22528536 PJEZMUQPDQNWNN-HNNXBMFYSA-N 307.418 4.443 30 40 DIEB N#Cc1c2c(n3ccccc13)/C(=N/c1ccccc1)SCC=N2 32604888 LODQCFQCSJQHMA-UZYVYHOESA-N 316.389 4.338 30 40 DIEB Cc1ccc(C(=O)/C=C/c2csc(-c3ncccn3)n2)c(C)c1 48332323 DBCBHBQMTVKQIK-FNORWQNLSA-N 321.405 4.113 30 40 DIEB C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@@]3(C(=O)O)[C@H]2CC1 252515886 OIJYUWXHFCYHAW-SOHDHNSJSA-N 316.441 4.385 30 40 DIEB biogenic,in-vitro COc1ccc(N[C@@H](C#N)c2ccc(Br)cc2)cc1 524794 OEOGCFDPHIBLAZ-HNNXBMFYSA-N 317.186 4.134 30 40 DIEB N#Cc1ccc(OCc2ccccc2F)c(Br)c1 11958344 KKKLDOCQZFFTMH-UHFFFAOYSA-N 306.134 4.039 30 40 DIEB C[C@H](CC#N)N(C)C(=O)Nc1ccc(OCc2ccccc2)cc1 84636671 HWOAPTURRCAYGU-OAHLLOKOSA-N 323.396 4.031 30 40 DIEB CCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C/N(C)C 100812706 VUSAUTUOLJGHAS-WOJGMQOQSA-N 316.426 4.122 30 40 DIEB C#Cc1cccc(OCC(=O)c2ccc(Cl)cc2Cl)c1 199727107 NVKNJIVQKLWETL-UHFFFAOYSA-N 305.160 4.236 30 40 DIEB CCc1ccc(/N=C/c2cccn2-c2cccc(C(=O)O)c2)cc1 409101694 QNCIFBIXKAPHJA-KGENOOAVSA-N 318.376 4.489 30 40 DIEB Cc1nn2c(-c3ccccc3)cc(-c3ccccc3)nc2c1C#N 208594 VWLXTOVJFNHBCQ-UHFFFAOYSA-N 310.360 4.243 30 40 DIEB COc1ccccc1N[C@@H](C#N)c1ccc(Br)cc1 529982 VZYAWASNQCVMJA-AWEZNQCLSA-N 317.186 4.134 30 40 DIEB CCOc1ccc(NCc2c(C#N)c3ccccc3n2C)cc1 532483 RZLYUTUSKSIZGJ-UHFFFAOYSA-N 305.381 4.061 30 40 DIEB Cc1cc(N/N=C/c2c[nH]c3ccccc23)c2ccccc2n1 4959735 VSBKICMQRCGYSH-CIAFOILYSA-N 300.365 4.471 30 40 DIEB C[C@H](C#N)CSc1ccccc1NC(=O)/C=C/c1ccco1 65453610 WXCOKFCIQRRTDK-MMQHEFTJSA-N 312.394 4.183 30 40 DIEB COc1cc(N2CCCCC2)ccc1/C=N/c1ccc(O)cc1 409233773 XBBPLYNZQITSMH-XSFVSMFZSA-N 310.397 4.142 30 40 DIEB N#Cc1cc(-c2ccccc2)nnc1SCc1ccccc1 1387404 AFYATJXARLIFQN-UHFFFAOYSA-N 303.390 4.308 30 40 DIEB N#Cc1cccc(NC(=O)Cc2ccc(Cl)cc2Cl)c1 3399817 SNWXWZXJINZABU-UHFFFAOYSA-N 305.164 4.046 30 40 DIEB O=C(/C=C/c1ccc(Br)cc1F)c1ccc(O)cc1 5128141 GPUQUQPXBYDBCE-XBXARRHUSA-N 321.145 4.190 30 40 DIEB C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21 5735540 HZWZHWTZLZZBFF-UQYBFTDGSA-N 302.458 4.125 30 40 DIEB biogenic,in-vitro C=CCN(C(=O)c1cccc(C)c1)c1nc2ccccc2s1 14199030 GPBAUUHAFAFBAP-UHFFFAOYSA-N 308.406 4.438 30 40 DIEB N#Cc1ccc(/C=C/c2cc(C(=O)O)c3ccc(F)cc3n2)cc1 31855826 VRAQZBSZJXBMEN-FNORWQNLSA-N 318.307 4.114 30 40 DIEB CCCN1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 33325903 PYSJHLKVOITXQC-OZNQKUEASA-N 317.432 4.448 30 40 DIEB COc1cc(/C=C/C(=O)c2cnn(C(C)C)c2)ccc1SC 58244648 QHHCGUQYIHJPIN-FNORWQNLSA-N 316.426 4.091 30 40 DIEB C[C@H](CC(=O)[C@@H](C#N)c1nc2ccccc2o1)c1ccccc1F 71862769 WTXYLNXXCVYMOY-TZMCWYRMSA-N 322.339 4.337 30 40 DIEB CCOC(=O)c1ccc(/N=C\c2ccc3ccccc3c2O)cc1 100248447 OJTKTVORMNKZLP-BKUYFWCQSA-N 319.360 4.473 30 40 DIEB C/C(=C\C(=O)[C@H](C#N)c1nc2cc(Cl)ccc2s1)C1CC1 104254032 ROMMJHYULAOUPS-LZGFCCKTSA-N 316.813 4.482 30 40 DIEB C=CCc1cc(C(=O)N[C@H](C)CCc2ccccc2)ccc1OC 408703848 ZOCOCDPASUUJAD-MRXNPFEDSA-N 323.436 4.175 30 40 DIEB Cc1ccc(C)c(/C=C/C(=O)c2cc3ccccc3oc2=O)c1 4268128 FRXWZJKJWRCIPQ-MDZDMXLPSA-N 304.345 4.306 30 40 DIEB O=C(/C=C/c1ccc(OC(F)(F)F)cc1)c1ccc(O)cc1 12797791 RLRWOUVUZMNVHG-XCVCLJGOSA-N 308.255 4.187 30 40 DIEB C[C@@H]1CCc2sc(C(=O)N(CC#N)Cc3ccccc3)cc2C1 54246384 ACHSPVZSCMSWRD-CQSZACIVSA-N 324.449 4.039 30 40 DIEB C[C@H](/N=C(\O)[C@H](C#N)C(=O)/C=C/c1ccccc1)c1ccccc1 82076711 NDSQVRUYYIQDCW-PIJMTYBESA-N 318.376 4.126 30 40 DIEB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)/C(=N\O)C[C@]3(C)[C@H]1CC2 118928681 LJAZSAODXRRFRV-PONXZNRVSA-N 303.446 4.428 30 40 DIEB O=C1CCC/C1=C/Nc1ccc(Br)cc1Cl 409178444 IGAYSSANDXOBFQ-FPLPWBNLSA-N 300.583 4.151 30 40 DIEB N#Cc1ccc(COC(=O)c2cccc(Cl)c2Cl)cc1 3369524 OAHWYFNZDFFQBC-UHFFFAOYSA-N 306.148 4.222 30 40 DIEB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1 4690953 BPTRTIFVBXIWDL-UHFFFAOYSA-N 314.772 4.008 30 40 DIEB C/C(=C\c1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)cc1 7155851 XLRSIXOVXAXPFN-ZRDIBKRKSA-N 314.768 4.397 30 40 DIEB C[C@H](NC(=O)c1ccc(C#N)cc1)c1cccc(C(F)(F)F)c1 8768184 AVRINIAVKGCRBC-NSHDSACASA-N 318.298 4.068 30 40 DIEB Oc1ccc(/C=N\N(Cc2ccccc2)Cc2ccccc2)cc1 13528569 MVSJKTQQXQNEHK-JCMHNJIXSA-N 316.404 4.429 30 40 DIEB Cc1nc(NCc2ccccc2)c(C#N)c2c1CSC(C)(C)C2 19204569 BFAMAKUXSMPHNY-UHFFFAOYSA-N 323.465 4.442 30 40 DIEB C=CCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12 33741218 DIAJCMVFGKWTEP-NXNFSMPISA-N 312.453 4.468 30 40 DIEB COc1ccc(OC)c(N=Cc2ccc3ccccc3c2O)c1 254479619 RHRNGZGEKILBGA-UHFFFAOYSA-N 307.349 4.313 30 40 DIEB C=CCOc1cccc(/C=C/C(=O)c2ccc(OC)cc2OC)c1 408906651 JNTXKJBBTKVFRH-DHZHZOJOSA-N 324.376 4.165 30 40 DIEB Cc1[nH]c2ccccc2c1/C=N/c1ccc(N2CCOCC2)cc1 408932399 WSFQWSSTAZICHG-KGENOOAVSA-N 319.408 4.064 30 40 DIEB COc1ccc(-n2cccc2/C=N/c2cccc(OC)c2)cc1 408955109 WHHSXVMYVPQNNU-XSFVSMFZSA-N 306.365 4.245 30 40 DIEB COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1 106543 SDQUXJPXAMTLKW-FQEVSTJZSA-N 320.392 4.281 30 40 DIEB COc1ccc([C@H](CC#N)[C@H](C#N)c2cccc(F)c2)cc1OC 133267 CKRWLHFLYBSRAA-DLBZAZTESA-N 324.355 4.148 30 40 DIEB C=CCOc1nc(SC)nc2sc3c(c12)CC[C@H](C)C3 2296007 GKGXPEJIEGPXQN-VIFPVBQESA-N 306.456 4.103 30 40 DIEB COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1OC(C)C 12774106 JGDICDZAZGVWDC-UXBLZVDNSA-N 321.376 4.250 30 40 DIEB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(N)c1C#N 19212145 QBVZDPBZHNXMGY-UHFFFAOYSA-N 315.376 4.187 30 40 DIEB CCCCCCC(=O)/C=C\C(=O)CCCCCCCC(=O)O 31778284 WYLMMQRVMQAKNJ-PFONDFGASA-N 310.434 4.467 30 40 DIEB C=C(C)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 67321460 SUESBZNLUGYEMS-AWNIVKPZSA-N 321.376 4.106 30 40 DIEB C=CCN(Cc1ccccc1)Cc1csc([C@H](C)OC)n1 72310593 ZJDYVTVSMYQHPK-AWEZNQCLSA-N 302.443 4.039 30 40 DIEB C/C(=N\N=c1\sc2ccccc2n1C)c1cc2ccccc2o1 108844573 ZKNKYVMEZZFJBE-WMNPJARVSA-N 321.405 4.311 30 40 DIEB Cc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)c2ccc(C#N)s2)o1 331658502 RYJIAZJXCPXPBR-FZMZJTMJSA-N 314.410 4.135 30 40 DIEB COc1ccc(/C=N/c2cc(Cl)ccc2C)cc1C(=O)O 409209167 GDDFMEXZIQPNHD-GIJQJNRQSA-N 303.745 4.106 30 40 DIEB CCCCC(=O)/C=C1\c2ccccc2C(=O)N1c1ccccc1 3128712 IXRNREDFUULSFD-XMHGGMMESA-N 305.377 4.447 30 40 DIEB C[N+]1(C)CC[C@@](CCC2CCCCC2)(c2ccccc2)C(=O)C1 5699684 AHXHUVSAZKCMEY-NRFANRHFSA-N 314.493 4.334 30 40 DIEB CCCCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1 12410696 BPQRTDMRBHFENK-JXAWBTAJSA-N 321.376 4.210 30 40 DIEB COc1ccccc1C(=O)O/N=C1/C[C@@H]2CC[C@@]1(C)C2(C)C 16739515 OHPRVFCTLAXVIQ-QSSFMFLXSA-N 301.386 4.054 30 40 DIEB CC(C)COc1ccc(/C(=N\O)c2ccc(N(C)C)cc2)cc1 28294292 XBAVSMPKCQKINW-VXPUYCOJSA-N 312.413 4.014 30 40 DIEB C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 257345703 GTGHOZSZMIUVEG-PQFDIHQSSA-N 314.469 4.291 30 40 DIEB C[C@H](Oc1ccc(/C=N\c2ccc3ccccc3c2)cc1)C(=O)O 408810732 JQOHFQKMKHGEBM-DTHVTWRFSA-N 319.360 4.442 30 40 DIEB COc1cccc2c1C[C@@H](C#N)c1ccc(Br)cc1-2 133247 AXOWSLSZFOFZEN-JTQLQIEISA-N 314.182 4.288 30 40 DIEB C=CCN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 577526 CQTDGXSUUQVZFM-UHFFFAOYSA-N 321.829 4.030 30 40 DIEB Cc1cc2nc3c(C#N)cc4cc([N+](=O)[O-])ccc4n3c2cc1C 4709226 RAYGHCMFYOXSCW-UHFFFAOYSA-N 316.320 4.037 30 40 DIEB C=CCOc1ccccc1/C=N/NCc1ccc(Cl)cc1 10118986 BDUDNGVNEBXEFA-DEDYPNTBSA-N 300.789 4.029 30 40 DIEB Cc1nc(NC(=O)c2ccc(C#N)cc2)sc1-c1ccccc1 29921673 RFHPQXLNWJXBDI-UHFFFAOYSA-N 319.389 4.243 30 40 DIEB Cc1ccc(S(=O)(=O)OCC23CCC(C)(CC2)C3(C)C)cc1 85385095 CDVVMKDVXYGNNG-UHFFFAOYSA-N 322.470 4.307 30 40 DIEB C[C@@H]1C[C@@H](C)CN(c2oc([C@@H]3C[C@@H]3c3ccccc3)nc2C#N)C1 96345996 YRHBRFUBSOOMTK-MUIFIZLQSA-N 321.424 4.300 30 40 DIEB N#Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2C2CCCC2)cc1 8720913 QOVFJVKCXRVTGM-LJQANCHMSA-N 317.392 4.067 30 40 DIEB Cc1ccc(C(=O)[C@H](C#N)c2ccc(C(F)(F)F)cn2)c(C)c1 40089630 LEZNALQXFGEWPU-CQSZACIVSA-N 318.298 4.207 30 40 DIEB C=CCOc1ccc(/C=C/C(=O)c2cccc(OC)c2)cc1OC 57437987 AYSSNDNRDMLESP-CSKARUKUSA-N 324.376 4.165 30 40 DIEB O=[N+]([O-])c1cc(/C=N\c2ccc3c4c(cccc24)CC3)ccc1O 59520206 SALDQLUDNGJDLE-JAIQZWGSSA-N 318.332 4.303 30 40 DIEB CCSC1=N/C(=C2\C=Cc3ccccc3N2CC)C(=O)S1 101509302 UIZZCBAJBZKVSX-BUHFOSPRSA-N 316.451 4.134 30 40 DIEB C=CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103546873 PPUCLCTVTJYXOM-UHFFFAOYSA-N 304.152 4.047 30 40 DIEB Cc1cc(/N=C/c2cc(C)n(C)c2C)ccc1Br 408773283 QKSFVBHZEAQULW-RQZCQDPDSA-N 305.219 4.463 30 40 DIEB Cc1csc(N/N=C/c2ccccc2OCc2ccccc2)n1 3958957 XMENSGFIGGPYMU-YBFXNURJSA-N 323.421 4.477 30 40 DIEB Cc1ccc(C(=O)/C=C/c2ccc(Br)cc2F)o1 7779532 AHKOHBYIDIKDBV-GQCTYLIASA-N 309.134 4.386 30 40 DIEB Cc1cccc(/N=C/c2cc(Cl)ccc2OCC(=O)O)c1C 409215888 GEKUWCNZPWWCMD-DJKKODMXSA-N 317.772 4.171 30 40 DIEB N#Cc1cc(-c2ccccc2)cn(Cc2ccccc2Cl)c1=O 1391919 XHZPEMXUZGHIMQ-UHFFFAOYSA-N 320.779 4.089 30 40 DIEB O=[N+]([O-])c1cccc(NN=C2c3ccccc3-c3ccccc32)c1 4921409 ZAZJBGWSNFLTOE-UHFFFAOYSA-N 315.332 4.440 30 40 DIEB CC1(C)CC(=O)C2=C(C1)Nc1cccnc1N[C@H]2c1ccccc1 20467343 QBOPFPRELHEPBI-SFHVURJKSA-N 319.408 4.304 30 40 DIEB CCCOc1c(/C=C/C(=O)c2cscn2)cccc1OCC 95455293 FZEMIIRGLQLLQP-CMDGGOBGSA-N 317.410 4.227 30 40 DIEB C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO)CC[C@@H](O)[C@]23C)C1 199574568 UHNMVCWNKMIXPZ-AXGBLAMUSA-N 304.474 4.085 30 40 DIEB biogenic,in-vitro Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1C 2766837 HNSVTGNIHXIPAA-KGLIPLIRSA-N 320.318 4.032 30 40 DIEB COc1ccc2nc(Cl)c(/C=C/C(=O)c3ccco3)cc2c1 4995524 OKAZUCUPKYOLMY-QPJJXVBHSA-N 313.740 4.386 30 40 DIEB CN(C)c1ccc(/C=C2\CCC(=C3SCCS3)C2=O)cc1 5328408 WDYRXKBTYGYUPK-ACCUITESSA-N 317.479 4.191 30 40 DIEB O=[N+]([O-])c1ccc(O)c(/C=N\c2cccc(Cl)c2Cl)c1 83328006 HPCMVERCUQUVGJ-APSNUPSMSA-N 311.124 4.358 30 40 DIEB ON=C1[C@@H]2CCC[C@@H]1[C@H](c1ccccc1)N[C@H]2c1ccccc1 103543531 RIOCFBAWPXRPAZ-YRXWBPOGSA-N 306.409 4.319 30 40 DIEB O=C(O/N=C1\CCCc2c1[nH]c1ccccc21)C1CCCCC1 1402251 RUSOMAPXZXCCGO-HEHNFIMWSA-N 310.397 4.332 30 40 DIEB C=CCSc1nnc(-c2cccc(OC)c2)n1-c1ccccc1 5658395 AQGZEGMPOYJTFC-UHFFFAOYSA-N 323.421 4.221 30 40 DIEB CCOC(=O)/C(Cl)=N/Nc1ccc(Oc2ccccc2)cc1 100415402 YXGPGZVKMMRJIC-CYVLTUHYSA-N 318.760 4.006 30 40 DIEB Sc1nnc(C2CCCCC2)n1N=Cc1ccc(Cl)cc1 253616965 HUCLVAVFELXLDO-UHFFFAOYSA-N 320.849 4.150 30 40 DIEB Cc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1 65812 PDAXANPUCKHWSR-UHFFFAOYSA-N 303.365 4.176 30 40 DIEB Cc1cc(C(=O)/C=C/c2ccc3c(c2)OCCO3)c(C)s1 5156290 BMTGMFFLYDJBRH-HWKANZROSA-N 300.379 4.032 30 40 DIEB C=CCN1C(=O)C2=C(CCCC2)[C@H]1c1c(C)n(C)c2ccccc12 9668894 XMUPZFIVZHFTKN-FQEVSTJZSA-N 320.436 4.427 30 40 DIEB CCCC(CCC)=NNS(=O)(=O)c1ccc(C(C)(C)C)cc1 17066517 LQXITXBMAKSFTG-UHFFFAOYSA-N 324.490 4.219 30 40 DIEB CC(C)Cc1nc(NCc2cccnc2)c(C#N)c2c1CCCC2 20573657 UAMATQSKIXXRNM-UHFFFAOYSA-N 320.440 4.038 30 40 DIEB C[C@]12C=CC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 22114338 WMAZMNFANLKALZ-MPRNQXESSA-N 300.442 4.045 30 40 DIEB C=CCOc1cc(C(=O)Nc2ncc(C)s2)cc2occc12 72240254 DLFHCRFPCYDQAU-UHFFFAOYSA-N 314.366 4.015 30 40 DIEB N#Cc1cc(Br)c(-c2ccccc2F)nc1Cl 257197710 GVHRQMGLLNFCFE-UHFFFAOYSA-N 311.541 4.175 30 40 DIEB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C 257345468 NVUUMOOKVFONOM-BIEDPOGDSA-N 300.442 4.333 30 40 DIEB CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccc(C)c(C)c1 186136 DXRWXXKVNYPFPW-WQRHYEAKSA-N 323.417 4.486 30 40 DIEB Cc1cc(F)ccc1/N=C/c1cc(Br)ccc1O 5289749 ZEPRUXMUCNMSBZ-CAOOACKPSA-N 308.150 4.353 30 40 DIEB Cc1cccc(Cn2c(C#N)cc(N)c2Oc2ccccc2C)c1 225879435 KXOYBSHZFIAEEC-UHFFFAOYSA-N 317.392 4.399 30 40 DIEB N#Cc1ccc(-c2csc(NC(=O)C3CCCCC3)n2)cc1 6494896 ZMFMYCHYJYBNQI-UHFFFAOYSA-N 311.410 4.201 30 40 DIEB Fc1cccc(/C=N/N=C(/S)Nc2ccccc2Cl)c1 8690543 UPICNCXVCNWBJJ-RQZCQDPDSA-N 307.781 4.211 30 40 DIEB Cc1cc([N+](=O)[O-])cc2c1-c1ncccc1/C2=N\c1ccccc1 12445798 SGSBJWYHQRCCMH-DYTRJAOYSA-N 315.332 4.448 30 40 DIEB Cc1cc(C(=O)Nc2ccc(C#N)c(Cl)c2)c2ccccc2n1 15566863 OTJMARMVPIBSMV-UHFFFAOYSA-N 321.767 4.321 30 40 DIEB CC[C@H](C)Oc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cc1 35189686 GKRJFXQKONGZJM-CYUIRQCWSA-N 313.357 4.218 30 40 DIEB N#Cc1ccc(OCc2cc(Cl)c3c(c2)OCO3)c(Cl)c1 36393049 BAFNAIRHEBJCSE-UHFFFAOYSA-N 322.147 4.173 30 40 DIEB N#Cc1cccc(C(=O)NCc2ccccc2-c2ccsc2)c1 96122884 DIMOHVKXGQUHOZ-UHFFFAOYSA-N 318.401 4.217 30 40 DIEB CC1CCN(c2oc([C@@H]3C[C@@H]3c3ccccc3)nc2C#N)CC1 96346242 KWLCUEJHYHXIRX-HZPDHXFCSA-N 307.397 4.054 30 40 DIEB Cc1ccccc1Cn1c(C#N)cc(N)c1Oc1ccccc1C 225879412 ICYPEHAXAOBFBU-UHFFFAOYSA-N 317.392 4.399 30 40 DIEB Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cccc1C(=O)O 409111819 CHSMUQRDVNRELT-CAOOACKPSA-N 318.716 4.005 30 40 DIEB Cc1ccc(C)c(/N=C\c2ccc(N3CCOCC3)c(F)c2)c1 409124946 CMHQOIHUOAQZAZ-BKUYFWCQSA-N 312.388 4.030 30 40 DIEB ON=C1[C@H]2CCC[C@@H]1[C@H](c1ccccc1)N[C@H]2c1ccccc1 5493407 RIOCFBAWPXRPAZ-RDGPPVDQSA-N 306.409 4.319 30 40 DIEB Nc1ccc(C(=O)/C=C/c2cc3ccccc3nc2Cl)cc1 5800570 PTDBYZMVTFHSNH-JXMROGBWSA-N 308.768 4.367 30 40 DIEB C[C@@H](CN(C)C)C(/C=C/c1ccccc1)=N/Nc1ccccc1 17174668 TXBAASCQNLBKGH-PKGJIVAYSA-N 307.441 4.366 30 40 DIEB Cc1cccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c1 59105827 MZRRAOSPQOOJBP-XNTDXEJSSA-N 312.369 4.026 30 40 DIEB COc1ccc([C@@H]2CC=C(B3O[C@@H](C)C(C)(C)O3)CC2)cc1 585672803 DPNZVRSKBXXDHU-UONOGXRCSA-N 300.207 4.130 30 40 DIEB CCCCS/C=C1/C[C@@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C1=O)[C@@H]23 8649165 LBYJPWLLGLXJAE-VKPXEQIGSA-N 322.470 4.115 30 40 DIEB COC(=O)c1ccc(/C=C/C(=O)c2ccc(C(C)C)cc2)cc1 13137526 PLBBRQCDAAXNCD-AWNIVKPZSA-N 308.377 4.493 30 40 DIEB C=CCN(C(=O)c1ccccc1OC)c1nc2ccccc2s1 14184431 DGWGXFRMHXHNFS-UHFFFAOYSA-N 324.405 4.138 30 40 DIEB C=C(C)CNC(=S)N1CCC[C@H]1c1cccc2ccccc12 84670826 IBEMSLZPXDWNLV-SFHVURJKSA-N 310.466 4.427 30 40 DIEB C[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H]1C2=CC[C@]2(C)[C@@H]1CC[C@]2(C)O 263611115 WUWUSCYXVYUKNZ-BEQPXRQHSA-N 314.469 4.435 30 40 DIEB COc1cc2c(cc1/C=N/c1ccc3ccccc3c1)OCO2 409109227 ZXCAGCXAWSHRRG-RGVLZGJSSA-N 305.333 4.328 30 40 DIEB COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@H]1C)C2=O 2161535 VCIVWQWVRSZILN-ZTPSMGMTSA-N 320.344 4.019 30 40 DIEB biogenic O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccccc1 3921159 JFXXJVZAGGTIJW-GIJQJNRQSA-N 309.247 4.060 30 40 DIEB C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C 4176881 IDGPQMVIEZTKQS-UMSONDCASA-N 307.437 4.406 30 40 DIEB CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 4726458 KRLNSPRYFLSTPO-GJCUDGATSA-N 300.442 4.045 30 40 DIEB biogenic,in-vitro Clc1ccc(/C=N/Nc2nc(Cl)nc3ccccc23)cc1 5280406 JMOVBXPAWPPNLK-GIJQJNRQSA-N 317.179 4.383 30 40 DIEB CC(=O)/C(=C/c1ccc(Cl)cc1)C(=O)Nc1ccccc1C 5549170 RWTFAOAGHQYTDD-WJDWOHSUSA-N 313.784 4.260 30 40 DIEB CN(C)C[C@H]1CCC/C(=C\c2ccc(Cl)c(Cl)c2)C1=O 6003752 XZHSEFMXDPDUKO-YQCJOKCJSA-N 312.240 4.308 30 40 DIEB COc1ccc(C(=O)O/N=C2\CCC\C2=C/c2ccccc2)cc1 6411175 JPEHXBNJNKFMBG-QUYMBBJYSA-N 321.376 4.476 30 40 DIEB N#Cc1ccc(OCc2cccc(F)c2)c(Br)c1 33717411 INFDBCUYMYAGJN-UHFFFAOYSA-N 306.134 4.039 30 40 DIEB Oc1ccc(Br)cc1/C=N/[C@@H]1CCc2ccccc21 57411996 ONCKQELISQQWEM-BFERYNQYSA-N 316.198 4.261 30 40 DIEB CCOC(=O)[C@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)CC(C)C 100366669 KXRHQFNWRQVVOL-QVWWWMLZSA-N 306.446 4.163 30 40 DIEB N#Cc1ccc(C(=O)N2CCCC[C@H](c3ccc(F)cc3)C2)cc1 217493918 MCCWZUAUQIZOSB-SFHVURJKSA-N 322.383 4.107 30 40 DIEB N#Cc1ccc(-c2csc(NC(=O)c3ccc(F)cc3)n2)cc1 180488 HVORKMNAWKPNOD-UHFFFAOYSA-N 323.352 4.073 30 40 DIEB COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OC(F)F 7065622 YNNKLYVEGSLYLO-KRXBUXKQSA-N 322.282 4.332 30 40 DIEB C=CCNC(=S)Nc1cc2oc3ccccc3c2cc1OC 7529130 JVVKUSSQYGMSQU-UHFFFAOYSA-N 312.394 4.067 30 40 DIEB COc1ccc(O)c(/C=N/c2nc3ccccc3n2C(C)C)c1 9435072 JSUYKGOJZXLUOS-YBFXNURJSA-N 309.369 4.082 30 40 DIEB COc1ccc(/C=N/N=C2/Nc3cccc4cccc2c34)cc1 15906421 SAQKCYMABRLDBF-UDWIEESQSA-N 301.349 4.055 30 40 DIEB O/N=C/c1ccc2oc(-c3ccccc3Br)nc2c1 216828109 NQAGHKVXGJCIHJ-LZYBPNLTSA-N 317.142 4.065 30 40 DIEB CCCCCCCCCNC(=O)C(=O)Nc1ccccc1Cl 409269701 LVGNEBNSSSMFBT-UHFFFAOYSA-N 324.852 4.145 30 40 DIEB O=C1/C(=C(\O)C(F)(F)F)CC/C1=C\c1ccccc1Cl 409344034 JQFBEXVFZNJVTM-KCOVVYJESA-N 302.679 4.461 30 40 DIEB COc1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 224106 LSIJFJLQOMECGI-RQZCQDPDSA-N 320.732 4.016 30 40 DIEB CCCCCCCSCc1nc2ccccc2c(C)[n+]1[O-] 1682171 GVPSBAKXCULPDE-UHFFFAOYSA-N 304.459 4.380 30 40 DIEB N#Cc1ccc(-c2ccc(OCCCCCC(=O)O)cc2)cc1 19075529 NNOQCJPKDMBNFR-UHFFFAOYSA-N 309.365 4.249 30 40 DIEB C=CCc1cc(C(=O)NC(C)(C)CC(C)(C)C)ccc1OC 224125781 FVSCZRWOXGZIIT-UHFFFAOYSA-N 303.446 4.368 30 40 DIEB COC(=O)c1ccc(/N=C\c2ccc(N3CCCC3)c(C)c2)cc1 408856259 PXBOLBBUFSXJPZ-STZFKDTASA-N 322.408 4.132 30 40 DIEB CCOc1cc2c(cc1/C=N/c1ccc(Cl)cc1)OCO2 409099548 OHWGWRXDCWEEEG-GIJQJNRQSA-N 303.745 4.218 30 40 DIEB C=CCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 1083809137 LIRNUYZNHZYDOS-UHFFFAOYSA-N 304.152 4.252 30 40 DIEB Cc1cc(N2CCCC[C@@H]2C)n2c(nc3ccccc32)c1C#N 1314438 RIWZQAPVXWYLDW-AWEZNQCLSA-N 304.397 4.046 30 40 DIEB C[C@H]1CC(C)(C)N2C(=O)/C(=N/c3ccc(O)cc3)c3cccc1c32 12406290 HMIGLVWECWRVJU-VHJQFCBJSA-N 320.392 4.145 30 40 DIEB Cc1cccc(C(=O)/C=C2/c3ccccc3CC(C)(C)N2C)c1 33932122 SYQGTTFAPGOSGL-UYRXBGFRSA-N 305.421 4.485 30 40 DIEB CN(C(=O)c1ccc2ncccc2c1)c1cc(Cl)ccc1C#N 89364963 VRZOAYPWFBDVDL-UHFFFAOYSA-N 321.767 4.036 30 40 DIEB CC(C)Oc1nnc(S[C@@H](C)c2ccc(C#N)cc2)s1 96410877 XFQIMYQOMWFCIU-JTQLQIEISA-N 305.428 4.050 30 40 DIEB CC(C)CCn1ncc(N/C(O)=N/[C@@H]2CC=CCC2)c1C(C)C 331141012 XAUSIIYQMXHYHZ-OAHLLOKOSA-N 318.465 4.487 30 40 DIEB N#Cc1ccccc1OCCC(F)(C(F)(F)F)C(F)(F)F 1083811806 QTTCYRZRXKMZFT-UHFFFAOYSA-N 315.188 4.160 30 40 DIEB CCC(=O)ON=C1CSc2sc(=S)sc2SC1 5417027 RYRVYHPDKCLTKJ-UHFFFAOYSA-N 323.511 4.046 30 40 DIEB O=C(/C=C\Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 16400580 FFWLINVDBWGCBW-KTKRTIGZSA-N 302.717 4.057 30 40 DIEB CC1=C/C(=N\C(=O)c2ccc(C)cc2)C(C(C)C)=C(Cl)C1=O 26787223 SPSITRVUEJMJOS-XSFVSMFZSA-N 315.800 4.254 30 40 DIEB COc1cccc(C(=O)/C=C/c2csc(Br)c2)c1 31823895 RLTXCTIVZDYHBR-AATRIKPKSA-N 323.211 4.415 30 40 DIEB Cc1ccc(/N=C/c2ccc(OCC(=O)O)c(Cl)c2)cc1C 59250112 SKGKWZFDNZOXGC-DJKKODMXSA-N 317.772 4.171 30 40 DIEB C=CCOC(=O)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1 73633987 DGRLHYGILQGFFL-UHFFFAOYSA-N 313.740 4.491 30 40 DIEB Cc1ccc([C@H]2SC(=O)NC3=C2C(=O)c2ccccc23)cc1 100620191 XQJCCIPREQEDJF-QGZVFWFLSA-N 307.374 4.100 30 40 DIEB N#Cc1c(NC(=S)NC2CCCCC2)sc2c1CCCC2 408549181 QKEUKRGDZWHNRI-UHFFFAOYSA-N 319.499 4.118 30 40 DIEB CCN(CC)c1ccc(/C=N/OCc2ccccc2C#N)c(C)c1 408595272 LTVWKPMOPJZPDR-HYARGMPZSA-N 321.424 4.264 30 40 DIEB COc1ccc(-c2nc(C#N)c(Sc3ccccc3)o2)cc1 27663325 FARAJNRTZLUETN-UHFFFAOYSA-N 308.362 4.373 30 40 DIEB CC[C@H](C)C(=O)[C@H](C#N)c1nc(-c2ccc(OC)cc2)cs1 58305046 MWSJJAFIJDZTQZ-FZMZJTMJSA-N 314.410 4.041 30 40 DIEB C=CCN(Cc1nnc(C(C)C)o1)Cc1ccc(Cl)s1 60371448 KDRYMRNIZARHBG-UHFFFAOYSA-N 311.838 4.096 30 40 DIEB C=CCOc1ccc2occ(C(=O)c3ccc(OC)cc3)c2c1 96101421 NVSJSSOLTKDSHE-UHFFFAOYSA-N 308.333 4.237 30 40 DIEB CCCCCCCCCCc1c(C)nc(N2CCCC2)[nH]c1=O 102241503 HCWRTWXQPDZQJY-UHFFFAOYSA-N 319.493 4.362 30 40 DIEB CCCCCCCCNC(=O)C1(c2ccccc2)CCOCC1 103529499 BOUFTGBACBGDOT-UHFFFAOYSA-N 317.473 4.212 30 40 DIEB C[C@]12CC[C@H]3[C@@H](C[C@@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 118933754 RSPVYDFKEFBSTK-WMUQSPHGSA-N 320.448 4.217 30 40 DIEB Fc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)s1 252491718 LRKSLPPQNANLMA-LZYBPNLTSA-N 303.387 4.457 30 40 DIEB C=CCn1c(-c2ccccc2)csc1=Nc1ccc(O)cc1 252677455 YURUQTAGDWBNTK-UHFFFAOYSA-N 308.406 4.341 30 40 DIEB Cc1ccccc1/C=C1\Oc2cc(OC(=O)C(C)C)ccc2C1=O 491247 KWRQYRCLJIDJRS-ZDLGFXPLSA-N 322.360 4.173 30 40 DIEB CC(C)(CN1CCCCC1)C(=O)/C=C/c1ccc(Cl)cc1 1626390 LGCANOJKAYCFJZ-DHZHZOJOSA-N 305.849 4.434 30 40 DIEB N#Cc1ccc(-c2ccc(OC(=O)/C=C/c3ccco3)cc2)cc1 3279751 HCAUYOCHMNXQFQ-VAWYXSNFSA-N 315.328 4.437 30 40 DIEB O=C1C[C@H](c2ccc(F)cc2)CC2=C1CNc1ccccc1N2 4051980 HZWNHPNWOAQUIL-CYBMUJFWSA-N 308.356 4.064 30 40 DIEB O=C(/C=C/c1ccc(F)c(F)c1)c1nc2ccccc2s1 7335932 NOAYPLJRGHDTRN-SOFGYWHQSA-N 301.317 4.471 30 40 DIEB CN(Cc1ccccc1C#N)Cc1ccccc1N1CCCCC1 12597549 OWQAJSOOCDUBJI-UHFFFAOYSA-N 319.452 4.181 30 40 DIEB CCOc1cc(/C=N\O)cc(Cl)c1OCc1ccccc1 100250331 OJVYTPVTWRTPNI-ZDLGFXPLSA-N 305.761 4.126 30 40 DIEB C#CC(CC)(CC)NC(=O)C(c1ccccc1)c1ccccc1 3431116 QPOWQRXYELAMRA-UHFFFAOYSA-N 305.421 4.127 30 40 DIEB CO/N=C1/CC(C)(C)Cc2[nH]c(-c3ccc(F)c(C)c3)cc21 5362121 CVQZKNRFIFGWCC-FXBPSFAMSA-N 300.377 4.452 30 40 DIEB C/C(=N\O)c1sc(Nc2cccc(C(F)(F)F)c2)nc1C 5587330 GUZXGBHRBKBCLZ-UFWORHAWSA-N 315.320 4.412 30 40 DIEB Cc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 72265837 LZUGALCGTWLULT-UHFFFAOYSA-N 300.177 4.161 30 40 DIEB N#Cc1ccccc1NC(=O)C[C@@H](c1ccccc1)C(F)(F)F 75465671 VPMVYAPBHDMDOZ-AWEZNQCLSA-N 318.298 4.233 30 40 DIEB CC[C@H](C)c1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 102896127 AUECHMFWNGNVHN-HPAYWCODSA-N 314.341 4.270 30 40 DIEB CCCCCCCCCCCCOc1coc(CO)cc1=O 104995309 QABSXLSSXVUEGX-UHFFFAOYSA-N 310.434 4.432 30 40 DIEB CCC1=CC(=O)[C@H](C)[C@@H]([C@@H](C)c2ccc(C)cc2/C=C/CO)O1 1772591456 WXBORBNFASCHJC-ZGKRIMDXSA-N 314.425 4.002 30 40 DIEB CCCC(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1 129449 PSYPODGCXOAAIK-UHFFFAOYSA-N 309.369 4.101 30 40 DIEB Cc1sc(NC(=O)c2ccc(C#N)cc2)nc1-c1ccccc1 191244 HVQRIDUXDNXJPF-UHFFFAOYSA-N 319.389 4.243 30 40 DIEB CCCCCCCCNC(C)(C)COC(=O)c1ccc(N)cc1 1669889 JHYUJIWHYVXXNM-UHFFFAOYSA-N 320.477 4.154 30 40 DIEB Cc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 2790560 IJIRIWOSMMDIRC-GFCCVEGCSA-N 310.422 4.305 30 40 DIEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc([N+](=O)[O-])c1O 6959009 NAQKEPSPWMXAKN-VCHYOVAHSA-N 314.341 4.067 30 40 DIEB CC(C)Sc1cccc(C(=O)Nc2sccc2C#N)c1 10253305 CBKNOYLOLJPLCA-UHFFFAOYSA-N 302.424 4.373 30 40 DIEB C=CCOc1cccc(NC(=O)CCSc2ccccc2)c1 65878448 RWLSXWSIPHLOSC-UHFFFAOYSA-N 313.422 4.372 30 40 DIEB C=C(Cl)CNC(=O)Nc1cccc(C2SCCS2)c1 72290909 HGGNONWMSKRMLI-UHFFFAOYSA-N 314.863 4.039 30 40 DIEB CN(C)c1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1 409098120 NKHSJFHKCZMFJQ-YVLHZVERSA-N 303.749 4.065 30 40 DIEB CSc1ccc(Cl)c(C(=O)OCc2ccccc2C#N)c1 3433484 AGHPLKDSVSOEJH-UHFFFAOYSA-N 317.797 4.291 30 40 DIEB Cc1cc(/C=N/Nc2nc3ccccc3[nH]2)c(C)n1CC(C)C 6210373 ADCRUGPVXQFBCV-VXLYETTFSA-N 309.417 4.083 30 40 DIEB C=CCOc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1 8494529 NSLQBFMDCZSINC-MRXNPFEDSA-N 309.409 4.003 30 40 DIEB Cc1cc(F)ccc1NC(=O)Nc1sc(C)c(C)c1C#N 32796789 CQOMSPJTOPQNHQ-UHFFFAOYSA-N 303.362 4.328 30 40 DIEB CC(=O)c1sc(N/N=C2/C[C@H]3CC[C@]2(C)C3(C)C)nc1C 35397932 JBCYEYAVFXOGBX-IJNWJSOVSA-N 305.447 4.268 30 40 DIEB COCc1ccccc1CNc1ccc(C(F)(F)F)c(C#N)c1 95971883 PAMWUZJFGRZWRX-UHFFFAOYSA-N 320.314 4.336 30 40 DIEB N#CCCN(CCC#N)c1ccc(/C=N/c2ccc(F)cc2)cc1 104275647 QAHQLQIMBCMWSR-HZHRSRAPSA-N 320.371 4.210 30 40 DIEB CCc1cnccc1[C@H](C)/N=C(/O)N[C@@H]1CC[C@@H]2CCC[C@@H]2C1 329186853 QQOWVWFSBWKEJJ-QMCVQRASSA-N 315.461 4.177 30 40 DIEB Cc1cc(C)c2nc(NC(=O)c3ccc(C#N)cc3)sc2c1 191231 MZKLWSDRCSOXCV-UHFFFAOYSA-N 307.378 4.037 30 40 DIEB COc1ccccc1[C@H](CC#N)OC(=O)c1ccc(Cl)cc1 3151723 XBZZQCFEPLCDNH-INIZCTEOSA-N 315.756 4.160 30 40 DIEB CCCCS/C=C1\C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C1=O)[C@@H]23 4990466 LBYJPWLLGLXJAE-XMCBYZKXSA-N 322.470 4.115 30 40 DIEB C=C[C@@](C)(O)C[C@@H](O)/C=C(\C)C[C@H](O)/C=C(\C)CCC=C(C)C 34425322 ORFNMFQBYRQSRP-BJPOXORESA-N 322.489 4.064 30 40 DIEB biogenic,in-vitro CC(=O)C1=C(C)OC(C)=C[C@]12Nc1cc(C(C)(C)C)ccc1O2 40545326 NQWDZSLEXONLMA-LJQANCHMSA-N 313.397 4.282 30 40 DIEB COc1ccc(N/C=C/C(=O)c2cc(C)ccc2C)cc1OC 44844381 KRDNHHWRRQPTAR-MDZDMXLPSA-N 311.381 4.129 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@]5(CC[C@]34C)CO5)[C@@H]1CC[C@@H]2O 118936499 YCSDPVROPBHVSJ-ZAPBJXTKSA-N 304.474 4.159 30 40 DIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccc(F)cc1 408707072 JEQKCGWIBISLMS-UHFFFAOYSA-N 322.424 4.021 30 40 DIEB CC(=O)Nc1ccc(/N=C/c2ccc(N3CCCC3)cc2C)cc1 408962266 XUWIKFYMGBUGKS-KGENOOAVSA-N 321.424 4.304 30 40 DIEB COc1cc2c(cc1/C=N/c1ccc(Cl)c(Cl)c1)OCO2 409067672 PFTMSSFXVMMPJX-CNHKJKLMSA-N 324.163 4.481 30 40 DIEB CCCCO[C@@H](C)OCCC(F)(C(F)(F)F)C(F)(F)F 1083808032 WDXUXPIQYVPYLF-MRVPVSSYSA-N 314.241 4.389 30 40 DIEB CC(=O)Nc1ccc(/N=C/c2ccc(Br)s2)cc1 62475 YVFAUXHUSQZLOR-OVCLIPMQSA-N 323.215 4.220 30 40 DIEB Cc1ccc(N[C@@H](C#N)c2ccc(Br)cc2)cc1 6574020 NCLQFQUHSJZJGF-HNNXBMFYSA-N 301.187 4.434 30 40 DIEB C=CCOc1ccc(NC(=O)CCc2ccc(CC)cc2)cc1 10434352 GZCAOWYTPASYHW-UHFFFAOYSA-N 309.409 4.385 30 40 DIEB N#Cc1ccccc1-c1ccc(COC(=O)c2ccoc2)cc1 22417258 KMBSPZDVDZUZTR-UHFFFAOYSA-N 303.317 4.175 30 40 DIEB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1/C(=O)OC[C@@H]1O 49793116 WCYYIFXENZTEHA-HBSPNOSKSA-N 318.457 4.019 30 40 DIEB biogenic,in-vitro COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(C#N)cc1 2661863 NGKDCPQXIWXSKP-UHFFFAOYSA-N 308.381 4.117 30 40 DIEB Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1[N+](=O)[O-] 2820904 KAICNGKVERRMAH-LZYBPNLTSA-N 319.704 4.215 30 40 DIEB O=C(C[n+]1ccccc1)[C@@H]1CCC[C@@H]2C[C@H]3CCCC[C@H]3C[C@@H]21 5734402 BARBMKSLHDLAIV-IVDHNXQLSA-N 312.477 4.176 30 40 DIEB Cc1ccc(NC(=S)N(CCC#N)C2CCCCC2)cc1 6487051 PYCXKKFMBJQUCK-UHFFFAOYSA-N 301.459 4.240 30 40 DIEB N#Cc1ccc(NCc2cc(Br)ccc2F)cc1 19950656 XGNMHSLQRVCVTH-UHFFFAOYSA-N 305.150 4.072 30 40 DIEB CC1=C/C(=N\OCC(=O)O)C[C@H](c2ccc(C(C)C)cc2)C1 31870741 YGNVPFIQWFVWQL-GWOGKKTRSA-N 301.386 4.091 30 40 DIEB C[C@@H](Nc1ncnc2c1oc1ccccc12)c1ccc(C#N)cc1 42099812 CQLXVSKQDFVDFX-GFCCVEGCSA-N 314.348 4.421 30 40 DIEB COc1cc(OC)c(OC)cc1/C=N/c1cccc(Cl)c1 239095 WTDKXBPZIPCBFQ-VCHYOVAHSA-N 305.761 4.116 30 40 DIEB COc1cc(Cl)cc(/C=N/c2sc(C)c(C)c2C#N)c1O 4150683 WWCHISHRCDJNPG-CNHKJKLMSA-N 320.801 4.355 30 40 DIEB O=C1S[C@@H](/C=N/OCc2ccc(Cl)cc2)c2ccccc21 5280298 XKRXGSYISDZXLY-UPAIAECRSA-N 317.797 4.471 30 40 DIEB COc1cccc(/C=C2\N=C(c3ccc(C)cc3)SC2=O)c1 5363030 WAIHJKXBFJZDNU-WJDWOHSUSA-N 309.390 4.065 30 40 DIEB CC(C)=N/N=C1\C(OC(=O)Nc2ccccc2)=Nc2ccccc21 5665108 FOXNYRGAFBRSJC-JWGURIENSA-N 320.352 4.164 30 40 DIEB CCOc1cc2c(cc1/C=C/C(=O)c1ccc(C)o1)O[C@@H](C)C2 12789459 NKUINTFRXBFWIJ-YBJDMEARSA-N 312.365 4.206 30 40 DIEB COC(=O)Nc1sc2c(c1C#N)CC[C@@H](c1ccccc1)C2 17032505 LUGWABZOFOMGBT-GFCCVEGCSA-N 312.394 4.071 30 40 DIEB O=C(O)c1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1 40447885 AYUJMXXCIWPUBR-XCVCLJGOSA-N 320.266 4.300 30 40 DIEB COc1ccc(N/C=C/C(=O)c2ccc(C)c(C)c2)cc1OC 44843902 VISJODWNHOQJEB-MDZDMXLPSA-N 311.381 4.129 30 40 DIEB CCCCCCCC(=O)c1ccc(OC(C)=O)c(OC(C)=O)c1 100937290 LLGKAFAHGIBQAI-UHFFFAOYSA-N 320.385 4.080 30 40 DIEB CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C 263608274 TTWYUPSVWLOIRF-RFVXBFLTSA-N 316.441 4.060 30 40 DIEB COc1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc1C 408933663 JUYKEPNCKOWEIP-JMIUGGIZSA-N 308.303 4.468 30 40 DIEB Cc1ccc(NC=C2C(=O)CC(c3ccccc3)CC2=O)cc1 190143 WUBPXZHMHIKILI-UHFFFAOYSA-N 305.377 4.007 30 40 DIEB C=C(C)CNC(=S)N(Cc1ccccc1)Cc1ccccc1 16138585 HAWMTRLFMLEWEX-UHFFFAOYSA-N 310.466 4.139 30 40 DIEB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(CC#N)cc1 38771229 JZOKEZGRFLUCPK-SFHVURJKSA-N 322.408 4.166 30 40 DIEB O/N=C(\CC(O)(c1ccccc1)c1ccccc1)c1ccccc1 104106536 QBVVFBCSKNKQBS-LSDHQDQOSA-N 317.388 4.191 30 40 DIEB Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Br)cc1 65575 ZWSSPFXMSQKXID-CXUHLZMHSA-N 319.158 4.416 30 40 DIEB COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1 106549 SDQUXJPXAMTLKW-HXUWFJFHSA-N 320.392 4.281 30 40 DIEB COc1ccc(Cl)cc1N/C=C/C(=O)c1ccc(C)cc1 409057905 LSHIATPYNIQMDW-MDZDMXLPSA-N 301.773 4.466 30 40 DIEB C/C(=N\OC(=O)Nc1ccccc1)c1sc(=S)n(C)c1C 524734975 WJRZLLFTHKQBEZ-CXUHLZMHSA-N 321.427 4.097 30 40 DIEB N#Cc1ccsc1NC(=O)CCSc1ccc(Cl)cc1 2641954 UEJWIBMEWLOWKI-UHFFFAOYSA-N 322.842 4.394 30 40 DIEB COc1ccc(OC)c(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1 5916215 FAXSYGYUIIACTI-DKABEWEPSA-N 312.325 4.028 30 40 DIEB Cc1c(COc2ccccc2C#N)noc1-c1ccc(F)cc1 12861686 LRUVAWRZLWLGMT-UHFFFAOYSA-N 308.312 4.240 30 40 DIEB O=C(/C=C/c1cc(Cl)cc(Cl)c1O)c1cccc(O)c1 16957585 NPRDILNAKUALDB-SNAWJCMRSA-N 309.148 4.301 30 40 DIEB Cc1ccc([C@H](CNc2ccc(C#N)c(Cl)c2)N(C)C)cc1 78612962 VWPVFOARXCSWTA-SFHVURJKSA-N 313.832 4.235 30 40 DIEB CCCCCN/C(C)=C1/Sc2ccc(OCC)cc2C1=O 101151865 CBASPOKDEQMSOY-SFQUDFHCSA-N 305.443 4.385 30 40 DIEB O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F 101739338 AMSJGWJKJSLIEU-UHFFFAOYSA-N 310.115 4.469 30 40 DIEB C=CCOc1cccc(NC(=S)NC(C(C)C)C(C)C)c1 225328276 RKCNBTJSOZBEJT-UHFFFAOYSA-N 306.475 4.218 30 40 DIEB Cc1cc(N2CCCC2)ccc1/C=N\c1cccc([N+](=O)[O-])c1 408960100 JMAKCUZBSLBMSM-UYRXBGFRSA-N 309.369 4.254 30 40 DIEB Cc1ccsc1/C=N/Nc1c(F)c(F)c(F)c(F)c1F 408974753 DIKNERRIGLKVPU-JJPRUIFNSA-N 306.259 4.198 30 40 DIEB CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Cl)c1O 409176634 TZABOUIHDXLKDV-UFWORHAWSA-N 318.760 4.276 30 40 DIEB Cc1cccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1 409218366 UPIPLNMFROFGEP-RUCSPORFSA-N 302.443 4.084 30 40 DIEB CCCC[N+](CCCC)(CCCC)C1=C(O)C(F)(F)C1=O 1643027 KVKHJXMRJONTPQ-UHFFFAOYSA-O 304.401 4.191 30 40 DIEB COc1ccc(-n2cc(-c3ccccc3)nc2SCC#N)cc1 12523644 OSROIFQEXXCRHW-UHFFFAOYSA-N 321.405 4.164 30 40 DIEB CCCN(CCC#N)C(=O)Nc1ccc(Cl)c(Cl)c1 19691482 YBDSXZCMFAJRNI-UHFFFAOYSA-N 300.189 4.151 30 40 DIEB O=C(O)c1ccccc1N/C=C/C(=O)c1cccc2ccccc12 409176338 KXIIVEYXTIRUFL-OUKQBFOZSA-N 317.344 4.347 30 40 DIEB N#Cc1ccc(COC(=O)Cc2c(Cl)cccc2Cl)cc1 3259027 HIUVLCVNKWXIGM-UHFFFAOYSA-N 320.175 4.151 30 40 DIEB CN(C)c1ccc(/C=N/N=C2/Nc3cccc4cccc2c34)cc1 6180650 WADCDWFGASZJKT-FYJGNVAPSA-N 314.392 4.112 30 40 DIEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc([N+](=O)[O-])c1O 8084438 PRWYDGZJGHQPLD-WOJGMQOQSA-N 314.341 4.012 30 40 DIEB N#Cc1ncc(OCc2ccccc2)cc1OCc1ccccc1 71257220 QBEIDMMMZMELLF-UHFFFAOYSA-N 316.360 4.111 30 40 DIEB O=C1/C(=C\c2ccsc2)COc2ccc(Br)cc21 96973232 WWCIZEIHTFWYNP-YHYXMXQVSA-N 321.195 4.169 30 40 DIEB OC(=Nc1ccc(OCC(F)(F)F)c(Cl)c1)[C@H]1CCCO1 330033045 VUAIHIIQLBPAIW-LLVKDONJSA-N 323.698 4.048 30 40 DIEB CCOc1cc2c(cc1/C=N\c1ccc(F)c(C)c1)OCO2 409105083 JBHNYCVUXFQGFV-OCKHKDLRSA-N 301.317 4.012 30 40 DIEB O=C(/C=C\c1ccc2c(c1)OCO2)c1cccc2ccccc12 5808900 LPTQOHKILLDHLD-NTMALXAHSA-N 302.329 4.465 30 40 DIEB N#Cc1ccccc1CSc1nnc(Nc2ccccc2)s1 7733625 WXRLNXPNGZBJNP-UHFFFAOYSA-N 324.434 4.446 30 40 DIEB COc1ccc(Cl)cc1COc1ccc(C#N)cc1Cl 8256717 MWPABQJGZONQNS-UHFFFAOYSA-N 308.164 4.453 30 40 DIEB N#Cc1ccccc1Oc1ccc(NC(=O)[C@H]2CC=CCC2)cn1 36391900 PVYYJLSELYIYOR-AWEZNQCLSA-N 319.364 4.040 30 40 DIEB O=C1C(=C2SCCS2)CC/C1=C\c1ccc([N+](=O)[O-])cc1 51329783 ZFUWWIAINVCCJS-PKNBQFBNSA-N 319.407 4.033 30 40 DIEB Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1[N+](=O)[O-] 101408198 KAICNGKVERRMAH-PXNMLYILSA-N 319.704 4.215 30 40 DIEB C/C(=N/OC(=O)c1ccccc1Br)c1cccs1 348324 XZOZQUMTEUZZFY-DHDCSXOGSA-N 324.199 4.092 30 40 DIEB N#C[C@H](Cc1ccc(OC(F)F)cc1)c1nc2ccccc2[nH]1 509522 ATFGMWVJEANVNV-LBPRGKRZSA-N 313.307 4.014 30 40 DIEB Cc1cs/c(=N\c2ccccc2F)n1/N=C/c1ccsc1 5781751 XKAVNPZVEPJJHD-FINFXUDSSA-N 317.414 4.173 30 40 DIEB C=CCn1c(SCc2cc(C)on2)nnc1C1CCCCC1 57992496 LYBWSPANMHSZIH-UHFFFAOYSA-N 318.446 4.101 30 40 DIEB C/C(=N\OCc1ccccc1)c1[nH]c(-c2ccccc2)nc1C 96291445 MSMZRCJDHHTTAK-PXLXIMEGSA-N 305.381 4.326 30 40 DIEB N#Cc1c(/N=C/c2ccc([N+](=O)[O-])s2)sc2c1CCCC2 60009 ZKHOKGBGJMCPST-LZYBPNLTSA-N 317.395 4.219 30 40 DIEB CC(=O)c1ccc(-c2ccc(/C=N/N=C3/CCCCCN3)o2)cc1 3212777 HQIQUBQKGNHFJJ-FYJGNVAPSA-N 323.396 4.045 30 40 DIEB CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C(\C)N(CC)CC 4109590 VCYRYMXWJOLNTF-CPNJWEJPSA-N 315.417 4.045 30 40 DIEB CCOc1ccc(-n2c(SCCC#N)nc3ccccc32)cc1 4400557 ZHVLKUGGMQUDDQ-UHFFFAOYSA-N 323.421 4.430 30 40 DIEB Fc1cccc(Cl)c1/C=N/Nc1ccc(C(F)(F)F)cn1 4455929 GVDGYWUEQAISFE-IFRROFPPSA-N 317.673 4.339 30 40 DIEB FC(F)Oc1ccc(/C=N/Nc2nc3ccccc3s2)cc1 5161330 NFOVUEOLOFINPE-GIJQJNRQSA-N 319.336 4.344 30 40 DIEB CNc1oc(-c2ccc(COc3cc(C)ccc3C)o2)nc1C#N 39404145 JADNDBAEKLNYEP-UHFFFAOYSA-N 323.352 4.044 30 40 DIEB CC1(C)OC12[C@@H]1c3c(F)c(F)c(F)c(F)c3[C@H]2[C@H]2C=CC=C[C@H]21 101049807 UXZPCDKSPSVOHF-RRKAPMATSA-N 322.301 4.343 30 40 DIEB Cc1ccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c(C)c1 4450120 CHXRSZJCWJGWTK-UHFFFAOYSA-N 317.392 4.077 30 40 DIEB Cc1sc2ncnc(N/N=C/c3c[nH]c4ccccc34)c2c1C 4680525 YBFZARVNFXWTPB-ODCIPOBUSA-N 321.409 4.235 30 40 DIEB Cc1cccc(/N=C2/NC(=O)/C(=C\C=C\c3ccco3)S2)c1C 5376739 JZWFUUKHNZTGMD-LVVPDBGKSA-N 324.405 4.344 30 40 DIEB C/C=C/C1=C(O)C(=O)C2=C(C=CC3=C(C)C(C)=CC[C@@]32C)C1=O 68601696 PKJLKIUDWLIKGU-XJDXJNMNSA-N 308.377 4.066 30 40 DIEB O=C1/C(=C\c2ccsc2)CC/C1=C\c1cccc([N+](=O)[O-])c1 98003499 YCUWSQKVDQYAQA-YVKOIJOCSA-N 311.362 4.486 30 40 DIEB C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@@H]4CC[C@@H]3C4)c2C#N)C1 100447325 LUMIUGYARCZIEF-HKUMRIAESA-N 314.454 4.119 30 40 DIEB COc1cc(OC)c(/N=C/c2cccc([N+](=O)[O-])c2)cc1Cl 100806653 ZODVMIXJSOQFQR-RQZCQDPDSA-N 320.732 4.016 30 40 DIEB COc1cc(/C=N/O)cc(Cl)c1OCc1ccc(C)cc1 103866265 KXOBCQOYUGOJDQ-GIJQJNRQSA-N 305.761 4.044 30 40 DIEB C=CCOC(=O)/C=C/c1ccc(OCc2ccccc2)c(OC)c1 216890687 RELYYURTZAOWCT-ZRDIBKRKSA-N 324.376 4.017 30 40 DIEB C=CCN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 224668233 DKIPNCOCSLYIOK-UHFFFAOYSA-N 321.829 4.030 30 40 DIEB N#Cc1ccccc1Cn1ccc2cc(Br)ccc21 6816011 NVKZMXXPMFNYOY-UHFFFAOYSA-N 311.182 4.324 30 40 DIEB O=[N+]([O-])c1cccc(/C=N\c2ccc(Cl)c(Cl)c2)c1O 103300855 FKZGJMZKVZVWQK-APSNUPSMSA-N 311.124 4.358 30 40 DIEB CCOC(=O)[C@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)CC(C)C 245239602 KXRHQFNWRQVVOL-FPAMBKEBSA-N 306.446 4.163 30 40 DIEB O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N(Cc1ccccc1)c1ccccc1 257345256 FBWWWHSZHASTEF-WJUFAKSPSA-N 306.409 4.322 30 40 DIEB c1ccc2c(c1)C(NC1CCCCC1)=N/C2=N\C1CCCCC1 12729110 OWDUKYZZXKSFOO-UHFFFAOYSA-N 309.457 4.448 30 40 DIEB C=CCc1cc(C(=O)Nc2cccc(OCC)c2)ccc1OC 13613173 GZACZWPEIWIGDT-UHFFFAOYSA-N 311.381 4.075 30 40 DIEB C[C@@H](Nc1ncc([N+](=O)[O-])cc1C#N)c1ccc2ccccc2c1 32806312 WVAOECLJFWKZLW-GFCCVEGCSA-N 318.336 4.188 30 40 DIEB OC1=NC(=N/c2ccc(Cl)cc2)/C(=C/c2ccncc2)S1 71284286 NGIYKGCOPAIUPU-LCYFTJDESA-N 315.785 4.467 30 40 DIEB COc1cc(/C=N/c2ccc3ccccc3c2)cc(OC)c1O 100325043 ADLDNGOHDJHIMT-UDWIEESQSA-N 307.349 4.313 30 40 DIEB C=C(C)COc1cccc(C(=O)N[C@H](C)CCc2ccccc2)c1 219784516 XHWNBBBYURNASE-QGZVFWFLSA-N 323.436 4.393 30 40 DIEB CC(C)(C)C(=O)/C(=C\c1ccccc1)CNC(=O)c1ccccc1 257283344 OXWVPVAGUOPHBM-JXAWBTAJSA-N 321.420 4.115 30 40 DIEB Cc1cc(C(=O)O)ccc1/N=C/c1cc(Cl)cc(Cl)c1O 345509 LCLSMAJKSPWHCE-CNHKJKLMSA-N 324.163 4.456 30 40 DIEB CCN(CC)CCC(=O)/C=C/c1ccc(Cl)c(Cl)c1 1638164 OFCZQULPBUZYMI-FNORWQNLSA-N 300.229 4.308 30 40 DIEB O=C(/C=C(/CN1CCCCC1)c1ccccc1)c1ccccc1 5105199 CBYJKJGKBLKXIH-SILNSSARSA-N 305.421 4.439 30 40 DIEB CN(C)c1ccc(/C=C\C(=O)/C=C\c2ccc(N(C)C)cc2)cc1 5124967 JWTSVUUPJIIXTO-VULZFCBJSA-N 320.436 4.114 30 40 DIEB N#Cc1cccc(/C=C(\Cl)c2nc(-c3cccs3)no2)c1 12856710 WRUPIWZHGVSCAA-WQLSENKSSA-N 313.769 4.407 30 40 DIEB Cc1noc(C)c1CON=C1c2ccccc2-c2ccccc21 23658758 CLUMTADTFSGYKW-UHFFFAOYSA-N 304.349 4.241 30 40 DIEB C[C@@H]1CC(=O)c2c(OCc3ccc(C#N)cc3)ccc(Cl)c21 32815519 BINIBMSXWQHWJB-LLVKDONJSA-N 311.768 4.481 30 40 DIEB Cc1cccc2c1S/C(=N\Nc1ccccc1Cl)C2=O 1889224981 FSGUTPOHUODHSX-SDXDJHTJSA-N 302.786 4.362 30 40 DIEB C#CC[C@H]1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1C 1391374 PUWMBSOKFMRYHE-SECBINFHSA-N 315.587 4.009 30 40 DIEB CCCCC[C@@H](CN(C)C)C(=O)/C=C/c1ccc(OC)cc1 1574746 OTANJPJTDDMPRE-WKOYGUFESA-N 303.446 4.036 30 40 DIEB Oc1ccccc1/C=N/c1ccc2oc(-c3ccncc3)nc2c1 3127267 CRLIKWKNUMXPDI-CIAFOILYSA-N 315.332 4.346 30 40 DIEB N#Cc1ccccc1CO/N=C/c1ccc(Cl)c(Cl)c1 9453716 WEMMKZIICXFCKF-DJKKODMXSA-N 305.164 4.416 30 40 DIEB COc1cc(/C=C/C(=O)c2cccc(F)c2)cc(Cl)c1O 13002609 VMZYTSGGULJISX-AATRIKPKSA-N 306.720 4.089 30 40 DIEB C=CCOc1cccc(NC(=O)Cc2cccc(Cl)c2)c1 223149477 XLSHLLOEODYMNY-UHFFFAOYSA-N 301.773 4.086 30 40 DIEB Fc1cc(/C=N\c2ccc(Cl)cc2)ccc1N1CCOCC1 409128998 TUPVGSIQWFMADM-NDENLUEZSA-N 318.779 4.066 30 40 DIEB CCCCCCCNC1=C(Cl)C(=O)c2ccccc2C1=O 1592205 BHSLWXAMJJBRMF-UHFFFAOYSA-N 305.805 4.076 30 40 DIEB CCCCCCCC[C@@H]1C[C@H](C(=O)Nc2ccccc2)C(=O)O1 2187222 TVVDLGOCXOWACB-IAGOWNOFSA-N 317.429 4.307 30 40 DIEB CN(C)c1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1 9195834 YYEJKMPKWWVZEK-VXLYETTFSA-N 322.239 4.183 30 40 DIEB C/C(=C\C(=O)c1cccnc1)Nc1cccc(Br)c1 32100617 LGVYPGDUOIEFKH-DHZHZOJOSA-N 317.186 4.043 30 40 DIEB COc1ccc2c(c1)CCc1sc(/N=C/c3ccncc3)nc1-2 59459309 BFZLCTDIHFXQMA-RGVLZGJSSA-N 321.405 4.063 30 40 DIEB C[C@]12CC/C(=N\O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 253505635 VHLNMRCAXRWHOK-BYZSNJFRSA-N 305.462 4.220 30 40 DIEB biogenic,in-vitro CC[C@@H](C)Oc1ccccc1C=C1C(=O)c2ccccc2C1=O 408914529 YIGBTKTYNUNENQ-CYBMUJFWSA-N 306.361 4.327 30 40 DIEB COc1ccc2cc(/C(C)=N/Nc3nc(C)cc(C)n3)ccc2c1 5158179 DJVBLJLAKRZYEI-HYARGMPZSA-N 320.396 4.091 30 40 DIEB COc1ccc(N/C(S)=N\CCCc2ccccc2)cc1 8684378 XMZWWHFSZISQEY-UHFFFAOYSA-N 300.427 4.026 30 40 DIEB C=CCOc1ccc(NC(=O)c2ccc(OC)c(CC=C)c2)cc1 14398779 ZKTRVYPQRAJCGV-UHFFFAOYSA-N 323.392 4.241 30 40 DIEB Cc1cc(/N=C/c2cccn2-c2cccc(C(=O)O)c2)ccc1F 409108714 VOEDUPLRIQGFGP-CIAFOILYSA-N 322.339 4.374 30 40 DIEB CCC1=C(c2ccccc2)[C@](O)(c2ccccc2)[C@H](CC)C1=O 1641173 KGUWKIWUSQALLK-NQIIRXRSSA-N 306.405 4.347 30 40 DIEB Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)sc1C 2731356 JPSYYIHLLWPQLC-UHFFFAOYSA-N 316.451 4.429 30 40 DIEB CC[C@H](C)c1ccc(OCC(=O)Nc2ccccc2C#N)cc1 4691068 RQPSLEZWFZQQQJ-AWEZNQCLSA-N 308.381 4.089 30 40 DIEB C/C(=N\Nc1ccccc1Cl)c1ccc(-n2ccnc2)cc1 5071382 HKHLPQLYYSHIBN-DEDYPNTBSA-N 310.788 4.362 30 40 DIEB COc1ccc(/C=C/C(=O)c2ccccc2Cl)cc1OC 7718187 VNRMSRBGAIBFBT-VQHVLOKHSA-N 302.757 4.253 30 40 DIEB Cc1ccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)c(C)c1 17264742 SEPVKYPYJPSIHP-LFIBNONCSA-N 308.406 4.195 30 40 DIEB N#Cc1cccc(NCc2cc(Br)ccc2F)c1 19921885 ZLNBLKUUKZUYPJ-UHFFFAOYSA-N 305.150 4.072 30 40 DIEB Cc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1Cl 44842777 ZHXDGMXUHLLXOH-VOTSOKGWSA-N 315.756 4.186 30 40 DIEB CC(C)c1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1 51319140 HNPYMAOCCGKQAA-UHFFFAOYSA-N 317.392 4.275 30 40 DIEB O=C(On1c(-c2ccccc2)cc2ccccc21)c1ccco1 1099176 MJZUGEKMOSRVCF-UHFFFAOYSA-N 303.317 4.170 30 40 DIEB CCCCCCCC[C@@H](O)C1=CC(=O)c2ccccc2C1=O 2044327 OLMNFDQDOAXOJJ-QGZVFWFLSA-N 300.398 4.104 30 40 DIEB Cc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 5380261 CKYRHBIWWFSOOB-DJKKODMXSA-N 323.274 4.368 30 40 DIEB N#Cc1cc2nc(-c3ccccc3)n(-c3ccccc3)c2cc1C#N 15080234 ONECVEDHSLCJCR-UHFFFAOYSA-N 320.355 4.436 30 40 DIEB C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccccc1O 16662599 PVRNQLDWHYYLJU-XDHOZWIPSA-N 309.394 4.352 30 40 DIEB OC1=Nc2ccc(Cl)cc2/C1=N\Nc1ccc2ccccc2n1 20986195 VQHSPTCSABGBEX-UHFFFAOYSA-N 322.755 4.306 30 40 DIEB CCN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 21722457 YRXRUXKVEMEWPI-LJQANCHMSA-N 308.381 4.280 30 40 DIEB C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccc(C(F)(F)F)cc1 29245497 FDBHZYFNPDLKNG-LLVKDONJSA-N 318.298 4.068 30 40 DIEB COc1ccc2c(c1)CC/C(=C\C1=Cc3ccccc3OC1)C2=O 58185713 XSJILRJUVDIRIP-GZTJUZNOSA-N 318.372 4.227 30 40 DIEB COc1ccc(/C=N/OCc2ccccc2C#N)c2ccccc12 408593037 OICBGBVKUDZRLY-LPYMAVHISA-N 316.360 4.271 30 40 DIEB O=[N+]([O-])c1ccc(/C(=N\O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 4091614 QACJJSJDZRHUJF-OKTHBKQSSA-N 316.744 4.230 30 40 DIEB C=CCn1c(S)nnc1-c1sc2ccccc2c1Cl 4357140 FSDOJDRVDMMBLB-UHFFFAOYSA-N 307.831 4.288 30 40 DIEB C#CCOc1ccc(/C=N/c2cccc(C)c2C)cc1OCC 6960568 AOVAVAVWZXPNPB-KGENOOAVSA-N 307.393 4.465 30 40 DIEB O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc2ccccc2c1 17022982 UIASZIZNIOGSLS-UITAMQMPSA-N 302.329 4.465 30 40 DIEB C/C(=C\C(=O)c1cccnc1)Nc1ccccc1C(F)(F)F 32100629 QZXSHZRZAULUIW-PKNBQFBNSA-N 306.287 4.299 30 40 DIEB Cc1c(/N=C/c2ccc(N3CCCCC3)cc2)cccc1C(=O)O 146446266 VBECKDFWHLSHFG-KGENOOAVSA-N 322.408 4.434 30 40 DIEB COc1cccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)c1 409236984 UDSRGCRLFGBIEA-FYJGNVAPSA-N 305.381 4.248 30 40 DIEB CC(C)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 1083806362 NFTSBDYEMSZPAE-UHFFFAOYSA-N 306.168 4.475 30 40 DIEB O/N=C1\CCC=CCCC=CCC[C@@H]1SC1=NCCS1 1559624558 NOMMIJASTOZFRS-BYSCEPROSA-N 310.488 4.488 30 40 DIEB CCOc1ccc2nc(-c3ccccc3)nc(SCC#N)c2c1 4130247 LUXZCPUQPRURFR-UHFFFAOYSA-N 321.405 4.311 30 40 DIEB CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1 4366261 ZTYHXBUDOSNOCB-WEVVVXLNSA-N 301.773 4.008 30 40 DIEB C/C(N[C@H]1CCC[C@H]1Cc1ccco1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 5638431 OUDJFFXQVMRUTG-FYXBGSJCSA-N 313.441 4.099 30 40 DIEB biogenic N#Cc1cccc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)c1 6788257 JQNXWKOIJHGFJA-UHFFFAOYSA-N 322.698 4.065 30 40 DIEB O/N=C1/CCC[C@@H]1N(CCc1ccccc1)Cc1ccccc1 100986902 DAXFCZSUYWAQLH-LCPUNJGISA-N 308.425 4.114 30 40 DIEB O/N=C\c1c(Oc2nc(Cl)ncc2F)ccc2ccccc12 409062745 AECJTEUOBNYNDN-GXHLCREISA-N 317.707 4.023 30 40 DIEB Cc1c(C(=O)Nc2cccc(F)c2C#N)oc2ccc(F)cc12 526052286 RFEPZWDCSGHMQG-UHFFFAOYSA-N 312.275 4.143 30 40 DIEB N#CCC[C@H](C#N)CSc1nc(C2CC2)nc2ccccc12 13008297 ZUSXGBXPPAUDOT-GFCCVEGCSA-N 308.410 4.043 30 40 DIEB O=C(O)c1ccc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1 97949881 UIFPBYKGKIDHJJ-UHFFFAOYSA-N 308.124 4.058 30 40 DIEB in-vitro Cc1ccccc1/N=C1\c2cc([N+](=O)[O-])ccc2-c2ncccc21 100671248 KSRSQUGYFRNPTK-VZCXRCSSSA-N 315.332 4.448 30 40 DIEB O=C(O)c1cc(N/N=C2/CCCc3ccccc32)ccc1Cl 103384128 FMRCQYAPKHOKTI-SILNSSARSA-N 314.772 4.191 30 40 DIEB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(C#N)cc1 5108921 STJLDIBLBOQZBA-UHFFFAOYSA-N 308.381 4.008 30 40 DIEB Clc1cc(Cl)c(N/N=C/c2ccncc2)c(Cl)c1 5605220 RNCOCKWSMNQPJZ-REZTVBANSA-N 300.576 4.488 30 40 DIEB Cc1cccc(C)c1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O 16349926 JTRWSGYYXKEGBW-CAOOACKPSA-N 304.733 4.321 30 40 DIEB Cc1ccnc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)c1 17885454 OYPNGOUOGCXDNR-SRZZPIQSSA-N 306.365 4.471 30 40 DIEB Cc1csc([C@H](C#N)C(=O)[C@@H]2C[C@@H]2c2cccc(Cl)c2)n1 50205006 AIHHJDQXCZOZKF-MGPQQGTHSA-N 316.813 4.085 30 40 DIEB C[C@H](CC#N)Sc1ccccc1NC(=O)Nc1ccccn1 65453240 BXVKRHNZQMCUHU-GFCCVEGCSA-N 312.398 4.120 30 40 DIEB C=C[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118927642 OGEYIYINQNEDRP-URNIPBEBSA-N 316.485 4.227 30 40 DIEB CC1=CC(=O)C[C@@H]2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]12C 253617948 ANJQEDFWRSLVBR-QUEHFYTJSA-N 302.458 4.125 30 40 DIEB C=C(C)CSc1nc(N)c2c3c(sc2n1)CCC[C@@H]3C 509654 BNPLWRPYWWALGY-VIFPVBQESA-N 305.472 4.382 30 40 DIEB COc1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1 4893307 GSGXEWSWYWXTKY-WOJGMQOQSA-N 309.394 4.265 30 40 DIEB Cc1ccc(-c2cc(-c3ccccc3C)[nH]c(=O)c2C#N)cc1 66089571 PVNYSOIAYWHLRR-UHFFFAOYSA-N 300.361 4.197 30 40 DIEB Cc1cc(C(=O)O)ccc1/N=C/c1ccc(N2CCCCC2)cc1 164738104 WRSGCZQNGBROQF-KGENOOAVSA-N 322.408 4.434 30 40 DIEB C=CCn1c([C@H](C)NC(=O)c2cccc(C)c2)nc2ccccc21 200885 XAEKXLFHRJXPFT-HNNXBMFYSA-N 319.408 4.022 30 40 DIEB Cc1nc(-c2ccccc2Cl)sc1C(=O)/C=C/N(C)C 1390102 IKLGZRMGCHJGFL-CMDGGOBGSA-N 306.818 4.030 30 40 DIEB CC(C)Cn1cc(-c2cccc(C(F)(F)F)c2)cc(C#N)c1=O 3133666 IHDJGAWOJRDIOI-UHFFFAOYSA-N 320.314 4.062 30 40 DIEB N#Cc1ccc(Oc2c(Cl)c(F)nc(F)c2Cl)cc1 13732354 DIPPVRVVZRGFSJ-UHFFFAOYSA-N 301.079 4.331 30 40 DIEB N#Cc1ccc(-c2ccc(OC(=O)[C@@H]3CC=CCC3)cc2)cc1 14905795 SJDRGKAJVOBDQD-GOSISDBHSA-N 303.361 4.487 30 40 DIEB C=CCOc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 23081348 VGISOZJVXLAIDE-LJQANCHMSA-N 307.393 4.059 30 40 DIEB C=CCn1/c(=N/C(=O)C(C)C)sc2c3ccccc3ccc21 100909765 MEVGVASFWOIOPM-HNENSFHCSA-N 310.422 4.125 30 40 DIEB C=Cc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 138351617 SMWLKFOJWQUPAT-UHFFFAOYSA-N 300.173 4.345 30 40 DIEB Cc1ccc2c(c1)/C(=N/Nc1cccc(Cl)c1Cl)C(=O)N2 223723781 PMGMBDRPIJGWBR-UHFFFAOYSA-N 320.179 4.070 30 40 DIEB O=C1C(=Cc2ccc(Cl)cc2Cl)C(=O)c2ccccc21 3156586 BWFWAMZRBJIAJC-UHFFFAOYSA-N 303.144 4.456 30 40 DIEB CC(C)N1CCC(=NNc2ccc(Cl)c(Cl)c2)CC1 5444863 BNFQTASBZHCMKO-UHFFFAOYSA-N 300.233 4.266 30 40 DIEB C[C@H](c1cc2ccccc2o1)N(C)C(=O)c1ccc(C#N)cc1 32753917 XBCDBIIVFSHATH-CYBMUJFWSA-N 304.349 4.138 30 40 DIEB CC[C@@H](C)OC(=O)OCCC(F)(C(F)(F)F)C(F)(F)F 1083809810 MHIRTSMTKXDACU-ZCFIWIBFSA-N 314.197 4.161 30 40 DIEB Cc1ccccc1C1C2=C(CCCC2=O)N(C)C2=C1C(=O)CCC2 807393 XBSQJTQGGISVBN-UHFFFAOYSA-N 321.420 4.038 30 40 DIEB C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1 5020383 GDPHOVAMJMMXAA-VCHYOVAHSA-N 321.283 4.032 30 40 DIEB C=CCNCc1ccc(OCc2ccccc2Cl)c(OC)c1 8472133 WYYPCPWFCFOXRE-UHFFFAOYSA-N 317.816 4.203 30 40 DIEB Cc1nc2ccccc2c(=O)n1N=C1CCC(C(C)(C)C)CC1 32124609 ISJWATHEUPVXIH-UHFFFAOYSA-N 311.429 4.145 30 40 DIEB N#Cc1cccc(NC(=S)Nc2ccc(F)cc2Cl)c1 71761722 KLMXJXSSNXZBRF-UHFFFAOYSA-N 305.765 4.160 30 40 DIEB CC(C)Oc1cccc(/C=C/C(=O)c2ccnc(Cl)c2)c1 95468050 QTUQGNFCJAANMR-VOTSOKGWSA-N 301.773 4.418 30 40 DIEB C=CCN(c1c(C)cc(C)cc1C)S(=O)(=O)c1cccs1 225135652 GDNPBJMQYZEPRR-UHFFFAOYSA-N 321.467 4.055 30 40 DIEB CCOP(=O)(OCC)[C@@H](/N=C/c1ccccc1)C(F)(F)F 2345339 XMQFBXHNFMDJSJ-YXHQGMJNSA-N 323.251 4.260 30 40 DIEB Cc1cccc(C)c1NC(=S)N/N=C/c1c[nH]c2ccccc12 3253562 MKBOEDCKTUPTGE-RGVLZGJSSA-N 322.437 4.105 30 40 DIEB CCN(CC)c1ccc(/C=N/Nc2ccc(C)cc2C)c(O)c1 4867126 KGGRAZDEULZYKC-DEDYPNTBSA-N 311.429 4.301 30 40 DIEB CC(C)(C#N)C(=O)Nc1ccnc(Oc2ccccc2Cl)c1 72287818 VHHGKAVCGACLKE-UHFFFAOYSA-N 315.760 4.016 30 40 DIEB Cc1cc(C#N)c(C)n1-c1ccc(Cl)cc1Br 223706441 BEMOKRLVXNEUMW-UHFFFAOYSA-N 309.594 4.382 30 40 DIEB Cc1cccc(Cc2c(N)cc(C#N)n2Cc2cccc(C)c2)c1 225856049 FKXWWFYGMPRKBH-UHFFFAOYSA-N 315.420 4.198 30 40 DIEB CC(C)Cc1ccc([C@@H](C)CC2=CC[C@H](CN(C)C)C2=O)cc1 1618760 JDHYMWAEZLVCTP-OXJNMPFZSA-N 313.485 4.456 30 40 DIEB C=CC[C@@]1(O)C[C@@H](c2ccco2)N[C@H](c2ccco2)[C@H]1CCC 5216273 HAJGRIJELRSGMX-LVFSCSRESA-N 315.413 4.372 30 40 DIEB C=CCOc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1 8494521 NSLQBFMDCZSINC-INIZCTEOSA-N 309.409 4.003 30 40 DIEB Cc1ccc(C[C@H](C#N)Sc2ncnc3sccc23)cc1 9154069 XIBNBJUGENQFFH-CYBMUJFWSA-N 311.435 4.227 30 40 DIEB C[C@@H](SCC(=O)Nc1sccc1C#N)c1ccccc1F 58277728 LSBHBMQNRZTXMA-SNVBAGLBSA-N 320.414 4.192 30 40 DIEB Oc1ccc(Cl)cc1/N=C/c1c(Cl)nc2sccn12 100334794 SOHVPEOOYMOXKL-GIDUJCDVSA-N 312.181 4.159 30 40 DIEB N#Cc1ccc(C(=O)N2CCCC[C@@H](c3ccc(F)cc3)C2)cc1 217494000 MCCWZUAUQIZOSB-GOSISDBHSA-N 322.383 4.107 30 40 DIEB C=C1[C@@H]2C[C@@H]3[C@@H](c4ccc(NC(C)=O)cc4)OCC[C@@]3(C2)[C@@H]1C 257313357 USBQLDRQEXNINS-LMZVZNFKSA-N 311.425 4.325 30 40 DIEB COc1ccc(-n2cccc2/C=N/c2ccccc2OC)cc1 408851727 NDTUELJFJAANFN-XSFVSMFZSA-N 306.365 4.245 30 40 DIEB N#CCCC1(CCC#N)c2ccccc2C(=O)c2ccccc21 1606327 UEAAJEKNAGKTKF-UHFFFAOYSA-N 300.361 4.125 30 40 DIEB Cc1cccc(NC(=S)N(CCC#N)c2ccc(F)cc2)c1 2629373 PUKZWGFAZSXHKU-UHFFFAOYSA-N 313.401 4.251 30 40 DIEB CCc1c(C)nc(SCCOc2ccccc2)c(C#N)c1C 4620376 AAEAWLCVAIUTBJ-UHFFFAOYSA-N 312.438 4.304 30 40 DIEB CCN(CC)c1ccc(/C=N/Nc2cccc(Cl)c2)c(O)c1 4867222 SVUOHWVIYCXTIR-XDHOZWIPSA-N 317.820 4.338 30 40 DIEB CO/N=C1/C[C@H](C)Cc2nnc(-c3ccc(C(C)C)cc3)cc21 5211529 FNGLMYAOLFNVLY-AIZVWQMJSA-N 309.413 4.200 30 40 DIEB O=C(C[n+]1ccccc1)[C@H]1CCC[C@@H]2C[C@H]3CCCC[C@H]3C[C@H]12 5734405 BARBMKSLHDLAIV-RMMWZPCPSA-N 312.477 4.176 30 40 DIEB C#CCOc1ccc(/C=N/c2ccc(OCC)cc2)cc1OCC 6962541 JMKLDFGWFOEVNY-RCCKNPSSSA-N 323.392 4.247 30 40 DIEB CC/C(C)=N\Nc1nc2ccc(NC(=O)C(C)C)cc2s1 72229641 MRKXHZPREDYHKV-ZDLGFXPLSA-N 304.419 4.089 30 40 DIEB COc1ccc(/C(Cl)=C(\C=N\O)c2ccc(OC)cc2)cc1 100497913 PODCDCYVGUKHKW-PSLPGHOWSA-N 317.772 4.271 30 40 DIEB C=C[C@]1(C)C[C@@H]2CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]3(C)C2=CC1=O 229774781 VNOMXNULTAUIDL-DSJQBLMGSA-N 316.441 4.385 30 40 DIEB biogenic,in-vitro Cc1sc(N/N=C/c2cccc(O)c2)nc1-c1ccccc1 4056438 ZQQQXHRRHIICQJ-WOJGMQOQSA-N 309.394 4.270 30 40 DIEB COc1ccc2c(c1)-c1c(ss/c1=[S+]\C)C(C)(C)N2 4734614 VOGHIVOXUFDXDR-UHFFFAOYSA-N 310.489 4.390 30 40 DIEB C[C@@H]1CCC[C@@H](n2c(N)c(C#N)c3nc4ccccc4nc32)[C@@H]1C 5416868 ZRVKUHPGRYCBQJ-XHBSWPGZSA-N 319.412 4.036 30 40 DIEB CC1=CC(C)(C)N2C(=O)/C(=N/c3ccc(F)cc3)c3cccc1c32 12407340 RLTZOQAKMDEAJT-OQKWZONESA-N 320.367 4.489 30 40 DIEB N#Cc1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)c1 14117615 JBZUIVROIUNZQM-UHFFFAOYSA-N 310.784 4.272 30 40 DIEB N#Cc1ccc(NCc2ccccc2COc2ccccc2)nc1 30521320 JFPZHHULAWGWKJ-UHFFFAOYSA-N 315.376 4.144 30 40 DIEB N#Cc1c(COc2ccccc2C(F)(F)F)cn2ccccc12 40042785 TURLMZLGNYXLMC-UHFFFAOYSA-N 316.282 4.409 30 40 DIEB O=C(/C=C/Nc1cc(Cl)ccc1F)c1ccc2c(c1)OCO2 44842857 GWYVSQHCRJHORJ-AATRIKPKSA-N 319.719 4.016 30 40 DIEB CCOc1ccc(CNc2cc(Cl)ccc2C#N)cc1OC 97393564 FRERONOCMHQTKL-UHFFFAOYSA-N 316.788 4.231 30 40 DIEB CCCCCCCCOC(=O)C[N+](C)(C)Cc1ccccc1 100925289 AEHSRNBKMAPOFE-UHFFFAOYSA-N 306.470 4.167 30 40 DIEB C[C@H]1CCC/C(=C/Nc2ccc(Br)cc2F)C1=O 106851321 BYJDQIUHKUMLFR-CUQRQBARSA-N 312.182 4.273 30 40 DIEB C[C@H](N[C@@H]1CCCC[C@@]1(O)C#Cc1ccccc1)c1ccccc1 169410306 AARQIPNIUYKDTQ-VLCRHTCISA-N 319.448 4.063 30 40 DIEB CCO[P@](=O)(C#Cc1ccccc1)[C@@](C)(O)c1ccccc1 547577 CMJBTDQABTUOFJ-XMSQKQJNSA-N 314.321 4.175 30 40 DIEB Nc1cc(Cl)cc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)c1 5279814 VVCGEHCTPPYGAF-ZDUSSCGKSA-N 312.800 4.365 30 40 DIEB Cc1cccc(Nc2nnc(SCCCC#N)s2)c1C 6651089 AZWFPOAHQJTAOE-UHFFFAOYSA-N 304.444 4.294 30 40 DIEB COc1ccc(/C=C\C(=O)c2ccc(Br)cc2)cc1 8617632 FTECEXAWFUIWJG-WCIBSUBMSA-N 317.182 4.354 30 40 DIEB O=C(/C=C/c1ccc(F)c(Br)c1)c1ccccc1 13141571 SFXKGUKZGCHWCR-VQHVLOKHSA-N 305.146 4.484 30 40 DIEB OC1=N/C(=N/c2ccc(O)cc2)S/C1=C/c1cccc(F)c1 18082954 ZNRCKCGPSSGTKJ-NTEUORMPSA-N 314.341 4.263 30 40 DIEB CNc1oc(-c2ccc(COc3ccc(C)c(C)c3)o2)nc1C#N 33026972 QIEJZZYNRZMVLW-UHFFFAOYSA-N 323.352 4.044 30 40 DIEB C=CCN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 224700658 ILHTZLUNSSZSRH-UHFFFAOYSA-N 321.829 4.030 30 40 DIEB O=[N+]([O-])c1cccc(/C=C/C=N/Nc2nc3ccccc3s2)c1 408733585 LDQRDAMJHRFQBJ-ZUCBPKHASA-N 324.365 4.316 30 40 DIEB C[C@H](CC#CCN1CCCC[C@H]1c1cccnc1)OC(C)(C)C 3627266 UVYNJXMISCVARO-MJGOQNOKSA-N 314.473 4.206 30 40 DIEB COc1ccc(/C(=N\O)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 5526809 NLXXWGSPQSMEKT-IMODLIGDSA-N 301.773 4.331 30 40 DIEB COc1cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc1O 6433141 CCXWVJMCZMIFKJ-XBXARRHUSA-N 322.282 4.316 30 40 DIEB CC[C@H](C)c1ccccc1NC(=O)COc1ccccc1C#N 6619117 YEONFZVYXTXMII-AWEZNQCLSA-N 308.381 4.089 30 40 DIEB O=C1/C(=C\c2ccc3c(c2)CCC3)Cc2cc3c(cc21)CCC3 8665607 POGGKAOBPMQTJO-JMIUGGIZSA-N 300.401 4.486 30 40 DIEB CC(C)COc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1 82252824 FQSQPDFNENUECR-WOJGMQOQSA-N 313.357 4.076 30 40 DIEB C[C@H](NCc1ccc(OC(F)F)c(F)c1)c1cccc(C#N)c1 95437399 DANVETYDWUZMHA-NSHDSACASA-N 320.314 4.150 30 40 DIEB CCCCCCCCN(CCC(=O)OC)C(=O)OC(C)(C)C 97972381 FCRHGFAEYZXPQG-UHFFFAOYSA-N 315.454 4.147 30 40 DIEB C=CCOc1ccc(C(=S)NCc2ccc(Cl)cc2)cc1 408571645 CCCVRGXIUXNOBJ-UHFFFAOYSA-N 317.841 4.370 30 40 DIEB COc1ccc2c(c1)Cc1sc(/N=C\c3ccccc3O)nc1-2 409044859 CXABMKVPGFOGFO-GRSHGNNSSA-N 322.389 4.179 30 40 DIEB N#Cc1ccc(-c2csc(NC(=O)c3ccccc3F)n2)cc1 1512027 LVDXEYZNJBASSG-UHFFFAOYSA-N 323.352 4.073 30 40 DIEB CN(C)c1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1 5328493 VMCKTZQPNWHBMU-CIAFOILYSA-N 324.815 4.400 30 40 DIEB C=CCc1ccccc1OCCSc1nc2ccccc2n1C 12062272 FNUDPUKTPLUVFI-UHFFFAOYSA-N 324.449 4.473 30 40 DIEB N#Cc1ccc(CSCc2nc(-c3ccccc3)no2)cc1 24760988 TVQCQXZHXMDQBV-UHFFFAOYSA-N 307.378 4.042 30 40 DIEB CC(/C=N\N1CCN(c2ccc(C)cc2)CC1)=C\c1ccccc1 31841360 RHRBXTOQVQIRPX-IFOOIOCMSA-N 319.452 4.206 30 40 DIEB O=C(O)COc1ccc(/C=N\c2ccccc2Cl)cc1Cl 408858807 SUDKHICMYJGJHP-LSCVHKIXSA-N 324.163 4.207 30 40 DIEB CCCCNc1nc(CC(C)C)c2c(c1C#N)CC(C)(C)OC2 20057558 OHHGGWADDGQOIJ-UHFFFAOYSA-N 315.461 4.215 30 40 DIEB O=C(/C=C/c1cccc(Br)c1)c1cccc(F)c1 28495455 UVSHEEOTCBFLCO-BQYQJAHWSA-N 305.146 4.484 30 40 DIEB C#CCN(Cc1ccc(C)cc1)C(=O)c1c(F)cccc1Cl 60102292 ZRJOBUWPKSAGSC-UHFFFAOYSA-N 315.775 4.063 30 40 DIEB CCCCCCCC[C@H](C)NCCOC(=O)c1ccc(N)cc1 95848448 QPVJXUJIGKGAHF-INIZCTEOSA-N 320.477 4.154 30 40 DIEB Brc1ccc(/C=N/C2=CNc3ccccc3C2)cc1 101063302 PYGAVHVFOUWSFH-VCHYOVAHSA-N 313.198 4.378 30 40 DIEB N#Cc1cccc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c1 102619002 NFYOYBNIYYHCMJ-JDPPGYRCSA-N 314.816 4.075 30 40 DIEB C=CCSc1ncnc2c1[nH]c1ccc(Br)cc12 1889003318 VGVBAAQVSJWGJL-UHFFFAOYSA-N 320.215 4.152 30 40 DIEB N#Cc1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCC2 136926 FHPCMMFYCPVOMR-UHFFFAOYSA-N 302.786 4.014 30 40 DIEB C=CCN(CC=C)C(=O)c1c(-c2ccccc2Cl)noc1C 304186 ZPIOMMDPVLVXSL-UHFFFAOYSA-N 316.788 4.118 30 40 DIEB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2 4474964 SONZJVLSFACFKU-ZZXKWVIFSA-N 311.381 4.394 30 40 DIEB CC1=C2CC[C@]3(C)C[C@H]4OC(C)(C)O[C@@H]4C[C@@H]3[C@@H]2CCC1=O 4831149 FKWFYNPPMCRLHM-RKVZRBGQSA-N 304.430 4.012 30 40 DIEB O=C(/C=C/c1cccnc1)c1ccc(N2CCCCCC2)cc1 7586526 NWYZNVSUHGQRHL-KPKJPENVSA-N 306.409 4.358 30 40 DIEB COc1ccc([C@@H]2C[C@H]2/C(C)=N/OC(=O)c2cccs2)cc1 12350830 RBJRCOJXLAWCHM-GWZPGNJDSA-N 315.394 4.093 30 40 DIEB O=C(O)c1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)cc1 58982987 QRIJJHCYFUHXHO-XDHOZWIPSA-N 306.321 4.091 30 40 DIEB C[C@@H](CC#N)Sc1ccccc1NC(=O)Nc1ccccn1 65453236 BXVKRHNZQMCUHU-LBPRGKRZSA-N 312.398 4.120 30 40 DIEB CCCCCCCCCNC(=O)C(=O)Nc1ccc(Cl)cc1 105453583 SJPFJIJCFFGOLA-UHFFFAOYSA-N 324.852 4.145 30 40 DIEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccsc1 6684052 DYWZYMORMOOCFJ-OMCISZLKSA-N 315.276 4.121 30 40 DIEB CCOC(C/N=C/c1ccc2oc3ccccc3c2c1)OCC 17721727 GFAMNTBPCXNHRA-UDWIEESQSA-N 311.381 4.404 30 40 DIEB O=C(/C=C/Nc1ccccc1)c1ccc(Br)cc1 32100149 RNSSCYNXZVOAEI-ZHACJKMWSA-N 302.171 4.258 30 40 DIEB CCOc1ccc(C(=O)/C=C/c2c[nH]c3ccc(OC)cc23)cc1 199400852 CXQIHHNIZSMVNC-IZZDOVSWSA-N 321.376 4.471 30 40 DIEB N#C[C@@H](C(=O)COc1ccc2ccccc2c1)c1ccccc1 216962170 UJWAMAHWLYRQNT-LJQANCHMSA-N 301.345 4.095 30 40 DIEB COc1cccc(/C=N\c2ccc([N+](=O)[O-])cc2)c1OC(C)C 409011909 PBGJLFBCYVAAAO-WQRHYEAKSA-N 314.341 4.141 30 40 DIEB COc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1C(=O)O 409213819 TXUQBBWPCHYJQX-GIJQJNRQSA-N 303.745 4.106 30 40 DIEB COc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1C(F)(F)F 575242626 AYZSLBWSQAVJES-UHFFFAOYSA-N 322.151 4.094 30 40 DIEB C=C[C@@H](Sc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 478210 HNAGUENVJHZTTH-KRWDZBQOSA-N 318.463 4.382 30 40 DIEB CCc1ccccc1Oc1coc2cc(OCC#N)ccc2c1=O 1916184 OZPOETVDPSKBOP-UHFFFAOYSA-N 321.332 4.050 30 40 DIEB CCCCCCCCCCC[C@H](O)[C@@H](O)CCCCC(=O)O 102183435 HAJRXPMGHGMWRY-IRXDYDNUSA-N 316.482 4.274 30 40 DIEB Cc1ccc(/N=C\c2cc(Br)c(N(C)C)o2)c(C)c1 408857022 MPVOABVQWIVJKB-MFOYZWKCSA-N 321.218 4.476 30 40 DIEB C=CCN(C(=O)c1ccc2sc(C)nc2c1)c1ccccc1 408975911 CRDAAJXKTXHGNI-UHFFFAOYSA-N 308.406 4.438 30 40 DIEB CC(C)N(CC#CC[C@@](O)(c1ccccc1)C(C)(C)C)C(C)C 2269644 NPWLFLRPWYTRKE-OAQYLSRUSA-N 315.501 4.433 30 40 DIEB CN(C)/N=C/c1c(OCc2ccccc2)ccc2ccccc12 6605549 PFNPLGNIIJLSLU-KGENOOAVSA-N 304.393 4.314 30 40 DIEB C[C@@H](CCc1ccccc1)NC(=O)c1ccccc1SCC#N 21706892 GOSSFYDKZJOFSN-HNNXBMFYSA-N 324.449 4.053 30 40 DIEB N#Cc1ccc(/C=C/c2ccc(OCc3cscn3)cc2)nc1 32936535 SUZFQIBKEBTWNY-ORCRQEGFSA-N 319.389 4.159 30 40 DIEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1ccc(SC)cc1 826018507 BPNFWWRSBJHVKV-IYBDPMFKSA-N 301.455 4.051 30 40 DIEB O=C(ON=C(c1ccccc1)c1ccccc1)c1ccccc1 1684507 HXPFJOLFXDJQEG-UHFFFAOYSA-N 301.345 4.296 30 40 DIEB N#Cc1c(-c2cccnc2)cc(-c2ccc3ccccc3c2)[nH]c1=O 13920373 UUWUOTLMBPSTAN-UHFFFAOYSA-N 323.355 4.129 30 40 DIEB N#Cc1cccc(C(=O)/C=C/c2cc(Br)cs2)c1 40140015 AEGINEVQPCCKTN-SNAWJCMRSA-N 318.195 4.278 30 40 DIEB N#Cc1ccccc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 408573140 MFUGDVQXYGUUAI-ACCUITESSA-N 314.344 4.470 30 40 DIEB C=CCn1cc(/C=N/OCc2ccccc2C#N)c2ccccc21 408590726 HQUUSFANQSIVJY-LPYMAVHISA-N 315.376 4.250 30 40 DIEB CCn1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c2ccccc21 408592252 MAACAONSKRHCFK-YBFXNURJSA-N 323.352 4.120 30 40 DIEB C[C@H]1CCc2c(sc(/N=C/c3nc4ccccc4[nH]3)c2C#N)C1 501800 WESROMKFLJWXKW-KKBVUKDESA-N 320.421 4.371 30 40 DIEB CCOC(=O)[C@@H](C#N)C(CC)(c1ccccc1)c1ccccc1 2035890 ZSUDSIFYBDBEED-GOSISDBHSA-N 307.393 4.086 30 40 DIEB C=CCNCc1ccc(OCc2cccs2)c(OCC)c1 7523770 LBNHPWDWRNIZSH-UHFFFAOYSA-N 303.427 4.001 30 40 DIEB CC(C)Sc1nc2ccccc2n1Cc1ccccc1C#N 12520074 OGYREXNQHXHKQX-UHFFFAOYSA-N 307.422 4.457 30 40 DIEB CCCc1nc2c(c3[nH]c4ccccc4c13)/C(=N/N)CC(C)(C)C2 17887965 GBXARMBMIYCVNJ-LFVJCYFKSA-N 320.440 4.304 30 40 DIEB biogenic CCCCCCCCCS(=O)(=O)Nc1cccc(OC)c1 59608737 UHHPFSAIZUFVJY-UHFFFAOYSA-N 313.463 4.188 30 40 DIEB Cc1ccc([C@@H]2C[C@H](C)CCN2C(=O)c2ccc(C#N)s2)o1 331658513 RYJIAZJXCPXPBR-RISCZKNCSA-N 314.410 4.135 30 40 DIEB O=C(O)c1ccc(-n2cccc2/C=N/c2cccc(F)c2)cc1 409239267 MIWUWLKUJZXVEV-UDWIEESQSA-N 308.312 4.065 30 40 DIEB CC[N+](/C=C/C(=O)c1ccc(Br)cc1)(CC)CC 157970 WLQWELFIOVRXHV-VAWYXSNFSA-N 311.243 4.022 30 40 DIEB COc1ccc([C@@H]2O[C@]23CC(C)(C)c2ccccc2C3=O)cc1 1744810 SRXZBCFCVYQQHL-ICSRJNTNSA-N 308.377 4.070 30 40 DIEB Cc1cccc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)c1 7350160 XXCCOYQAQWHQSH-ZHACJKMWSA-N 305.377 4.018 30 40 DIEB CCc1nc2ccccc2c(C(=O)Nc2cccc(C#N)c2)c1C 14139117 MRBAGCGWKMCMTD-UHFFFAOYSA-N 315.376 4.230 30 40 DIEB Cc1ccc(/N=C\c2cc(C)n(C)c2C)c(Br)c1 408789056 IVMOOHFYBVIBLJ-MFOYZWKCSA-N 305.219 4.463 30 40 DIEB CC1=C(/N=N/c2c(O)cccc2O)C(=O)[C@H](c2ccccc2)[C@H]1C 1554504441 RYOGOYHSPISXMH-OHTCVEADSA-N 322.364 4.458 30 40 DIEB Cc1ccc2c(c1)/C(=N/OC(=O)c1ccc(F)cc1)CCS2 1396245 BVQOBLHITLCPGB-XDJHFCHBSA-N 315.369 4.191 30 40 DIEB CC(C)(C)N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1 3275634 KTJIYUGATOHMFR-XDHOZWIPSA-N 324.453 4.323 30 40 DIEB N#C[C@H](c1c(Cl)cccc1N1CCCCC1)N1CCCCC1 20413018 XLMFZWYBRJSRPJ-QGZVFWFLSA-N 317.864 4.381 30 40 DIEB N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCCCCC1 96346540 SOBAOASHHCBPLX-JKSUJKDBSA-N 307.397 4.198 30 40 DIEB C=C[C@@](C)(O)CC[C@H]1C(=C)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]21C 5179505 ANTWOQSCTZFYJO-CAVMOMJPSA-N 306.490 4.473 30 40 DIEB Cc1cccc(/N=C2\NC(=O)/C(=C/c3cccc(F)c3)S2)c1 6924194 KVWCOHNZBRLIDN-GDNBJRDFSA-N 312.369 4.026 30 40 DIEB CC(C)c1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 44842378 BYOMTCZGHXFBFV-MDZDMXLPSA-N 309.365 4.347 30 40 DIEB Cc1cc(/N=C/c2ccc(OCC(=O)O)c(Cl)c2)ccc1F 59679382 ZNBBZLLDBNQZAZ-UFWORHAWSA-N 321.735 4.002 30 40 DIEB COc1ccc(C)cc1NCc1ncc(-c2ccc(C#N)cc2)o1 75147348 GIZZDRGLOZAWNG-UHFFFAOYSA-N 319.364 4.142 30 40 DIEB N#CCN(c1ccccc1)c1cc(Br)ccc1F 95915625 MNDODVWZWBPYEP-UHFFFAOYSA-N 305.150 4.250 30 40 DIEB [O-]/[N+](=C\c1c[nH]c2ccccc12)c1ccc(Br)cc1 79157 LFEZVTAMKINGAT-ZDLGFXPLSA-N 315.170 4.191 30 40 DIEB N#Cc1c(NC(=O)c2cccc(F)c2)sc2c1CCCCC2 483548 PGZFMQILTHBAIX-UHFFFAOYSA-N 314.385 4.280 30 40 DIEB N#Cc1cccc(C(=O)N[C@@H](c2ccccc2)c2cccs2)c1 7739282 HNIKSUBFCFDUPU-SFHVURJKSA-N 318.401 4.139 30 40 DIEB CN1[C@H](c2ccccc2)[C@H]2CCC[C@H](C2=NN)[C@@H]1c1ccccc1 9242555 AZCIWMNOPWJILR-NZXJAIKPSA-N 319.452 4.145 30 40 DIEB CCN(/N=C/c1ccc(C)cc1)c1cc(C)c(C#N)c(Cl)n1 12411814 JZHASELGUPCDLM-RGVLZGJSSA-N 312.804 4.084 30 40 DIEB N#Cc1ccc(N[C@@H](c2ccc(F)cc2)c2cccs2)nc1 30774551 ZEMUVYZJGSUJNQ-KRWDZBQOSA-N 309.369 4.355 30 40 DIEB C=C1CCC(NC(=O)CCc2ccc(C(F)(F)F)cc2)CC1 618256040 BXVSMHXWGXKMMC-UHFFFAOYSA-N 311.347 4.253 30 40 DIEB N#Cc1c(NC(=O)[C@H]2C[C@@H]2c2ccccc2)sc2c1CCCC2 2739867 WHYMBBSEBIMASI-CABCVRRESA-N 322.433 4.241 30 40 DIEB CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 4217683 RSOKUNXLBOCFIH-INAMJSSCSA-N 302.458 4.269 30 40 DIEB biogenic,in-vitro Oc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1 4920168 MGFQMIOKHWTHEB-RCCKNPSSSA-N 302.377 4.433 30 40 DIEB C=C(C)[C@@H]1CC=C(C)[C@](O)([C@@]2(O)C[C@H](C(=C)C)CC=C2C)C1 5757669 WPQAOGZTDKTBHI-WTGUMLROSA-N 302.458 4.313 30 40 DIEB N#CC1(NC(=O)c2c(Cl)cccc2Cl)CCCCCC1 12357194 ORGPUALGNXTPAW-UHFFFAOYSA-N 311.212 4.340 30 40 DIEB CNC(=O)c1ccc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1 13005188 SUMDMETYAUBSIF-VGOFMYFVSA-N 321.420 4.240 30 40 DIEB CN1[C@H]2CC[C@H]1/C(=C\c1ccccc1)C(=O)/C2=C\c1ccccc1 100292892 UYTWVEVNIDBOOP-RPLBTAPRSA-N 315.416 4.199 30 40 DIEB Cc1ccc(N/N=C2\C(=O)Nc3ccc(C(C)C)cc32)c(C)c1 223730227 JYYNDZQZIMBAPE-UHFFFAOYSA-N 307.397 4.195 30 40 DIEB COc1cccc(Oc2nccc(-c3ccccc3)c2C#N)c1 1403524 SRNSGNUODZANLL-UHFFFAOYSA-N 302.333 4.421 30 40 DIEB C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(C)o1 4154860 LUMYCUHRVRSNFU-KGENOOAVSA-N 306.369 4.190 30 40 DIEB C=C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4411315 ILGPJZIKYMIGMU-SJFWLOONSA-N 314.469 4.435 30 40 DIEB biogenic C=CCn1c(SCc2ccc(C)cc2)nnc1-c1cccnc1 16755563 BIDBJGMAEFXVNR-UHFFFAOYSA-N 322.437 4.127 30 40 DIEB CCNc1oc(-c2ccc(COc3cccc(C)c3)o2)nc1C#N 20891045 XHWDFJFCKNQEMO-UHFFFAOYSA-N 323.352 4.126 30 40 DIEB C=CCc1cc(/C=N/c2ccc(C#N)cc2)cc(OCC)c1O 59249663 VZSHNNYNBRTVTF-FYJGNVAPSA-N 306.365 4.142 30 40 DIEB COc1ccccc1C(=O)O/N=C1/C[C@H]2CC[C@@]1(C)C2(C)C 100920077 OHPRVFCTLAXVIQ-WNTNPPLISA-N 301.386 4.054 30 40 DIEB N#C/C(=N/Nc1cccc(Cl)c1)C(=O)c1ccc(Cl)cc1 353283 MJJLYDIBHXHXDW-ZHZULCJRSA-N 318.163 4.168 30 40 DIEB O=C1C(Br)=C(C2CCCCC2)C(=O)c2ccccc21 1674766 HOPUSUHKCSGCFQ-UHFFFAOYSA-N 319.198 4.295 30 40 DIEB C=CCn1ncc(CNC2(c3ccccc3F)CCCC2)c1C 12330675 JZRCHWMTQVUBRP-UHFFFAOYSA-N 313.420 4.076 30 40 DIEB C=CCc1ccc(OCc2nc3cc(C)ccc3[nH]2)c(OC)c1 16903881 YZDORTLKHUWKTD-UHFFFAOYSA-N 308.381 4.187 30 40 DIEB biogenic Nc1ccc(/C=C2\CCC/C(=C\c3ccc(N)cc3)C2=O)cc1 20457306 AKSHKVRCEXTHAZ-UNZYHPAISA-N 304.393 4.071 30 40 DIEB C=CCn1c(C)cc(C(=O)CSc2nc(C)cs2)c1C 40159254 DDSNBLOOHYIJGN-UHFFFAOYSA-N 306.456 4.031 30 40 DIEB CCCCCCCCCONC(=O)Nc1ccc([N+](=O)[O-])cc1 100844495 YDYNPCUVRFQWNE-UHFFFAOYSA-N 323.393 4.399 30 40 DIEB Oc1ccc(NCCC(F)(C(F)(F)F)C(F)(F)F)cc1 223084506 USFJZPYUCRHNKQ-UHFFFAOYSA-N 305.193 4.027 30 40 DIEB CC1=NOC(=O)/C1=C/c1ccc(OCc2cc(C)cc(C)c2)cc1 408940015 NJYAAXMSDXQTDR-YBFXNURJSA-N 321.376 4.199 30 40 DIEB O=C1/C(=C/c2ccc(Br)s2)Cc2ccccc21 13008150 GCPSHOXHVBUFNC-CSKARUKUSA-N 305.196 4.333 30 40 DIEB C[C@H](c1ccccc1Cl)N(C)C(=O)Nc1cccc(C#N)c1 47338093 AMHCECWCFZWFQP-GFCCVEGCSA-N 313.788 4.437 30 40 DIEB C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(F)(F)F)c1ccc(C#N)cc1 71186470 OFWJJZULRPBCAP-GLQYFDAESA-N 324.346 4.104 30 40 DIEB Cc1ccc([C@@H]2C[C@H]2C(=O)[C@@H](C#N)c2nc3ccccc3o2)s1 71892419 PUFTYEUHILNDJN-JHJVBQTASA-N 322.389 4.178 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1cccc(Cl)c1 408739593 CUTXQUJZRPIITN-ZVCOJXFSSA-N 311.772 4.081 30 40 DIEB O=C(O)COc1ccc(/C=N\c2ccc(Cl)cc2)cc1Cl 408843882 GBIQHIPOFLASIF-LSCVHKIXSA-N 324.163 4.207 30 40 DIEB N#Cc1ccccc1NC(=O)CCc1ccc(Cl)cc1Cl 524430169 XTKBNNHZDIEHSZ-UHFFFAOYSA-N 319.191 4.436 30 40 DIEB O=C(O)c1ccccc1/C=C1\Cc2ccc3c(c2C1=O)CCCC3 1645344 WDMAPQIACQSCRU-LFIBNONCSA-N 318.372 4.086 30 40 DIEB CC[C@@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)C1CCC1 6552153 ITAUNWPALBRSOS-OHTQGHCMSA-N 322.861 4.482 30 40 DIEB N#Cc1cc(Br)ccc1OCc1ccccc1F 11799969 YRWCNKFDLFKVGU-UHFFFAOYSA-N 306.134 4.039 30 40 DIEB O=C1C[C@H](c2ccccc2F)CC2=C1C=Nc1ccccc1N2 17031297 QRQITFRTTQZLFM-GFCCVEGCSA-N 306.340 4.354 30 40 DIEB Cc1cc([C@H]2CCCN2c2ccc(C#N)c(C(F)(F)F)c2)no1 67349332 DRLKANIBOPBGEP-OAHLLOKOSA-N 321.302 4.215 30 40 DIEB Oc1ccccc1/N=C/c1c(O)ccc2oc3c(c12)CCCC3 100483803 CHDRKZJGMVGURL-RGVLZGJSSA-N 307.349 4.473 30 40 DIEB C#CCOc1c(CC=C)cc(CNc2ccccc2)cc1OC 409110341 UTVJKGGOXSZCPD-UHFFFAOYSA-N 307.393 4.048 30 40 DIEB Cc1sc(NC(=O)c2ccc(OC(C)C)cc2)c(C#N)c1C 4570313 IBYRQCVIFDTISE-UHFFFAOYSA-N 314.410 4.276 30 40 DIEB CC(=O)Oc1c(/C=N/N(C)c2ccccc2)sc2ccccc12 5203107 GPDNBWGHSJHVTQ-XDHOZWIPSA-N 324.405 4.297 30 40 DIEB CC(C)c1ccc(CN(C(=O)c2cccc(C#N)c2)C2CC2)cc1 8357452 LAPSZQVOBFPHFN-UHFFFAOYSA-N 318.420 4.486 30 40 DIEB CC(C)[C@]12CC[C@@](C)(O1)[C@H](Oc1cccc(Cl)c1C#N)C2 100941300 QDEQYGBSWYCFFJ-BRWVUGGUSA-N 305.805 4.327 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\O)C2=O 118926558 LIURKLQQPKKGSQ-ZIEHJRPBSA-N 318.457 4.011 30 40 DIEB C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 257345704 GTGHOZSZMIUVEG-SZTFBZTMSA-N 314.469 4.291 30 40 DIEB Cc1ccc(C)c(SCC(=O)OCc2ccc(C#N)cc2)c1 3228552 VNVNAWLFRIQJIA-UHFFFAOYSA-N 311.406 4.011 30 40 DIEB CCCC[C@H](CC)COP(=O)(OCCC#N)OCCC#N 5554429 UOYKKIGJUHVJCA-AWEZNQCLSA-N 316.338 4.188 30 40 DIEB S=C(N/N=C\c1cccc(Cl)c1Cl)Nc1ccccc1 33322980 MZLKKVPCKGFSOT-MFOYZWKCSA-N 324.236 4.314 30 40 DIEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(C(F)(F)F)cc2)cc1 34704068 GJCKEJAEFBPSDI-NVMNQCDNSA-N 309.247 4.060 30 40 DIEB N#Cc1ccccc1Oc1nc(-c2ccncc2)nc2ccccc12 40040255 OYEOIGPRLDSIBS-UHFFFAOYSA-N 324.343 4.356 30 40 DIEB C=CCSc1ccccc1NC(=O)N1C[C@H](C)C[C@@H](C)C1 40104107 XSAHBTZBVZRIJF-ZIAGYGMSSA-N 304.459 4.475 30 40 DIEB Cc1c(Cl)cccc1NC(=O)Cn1cc(C#N)c2ccccc21 51319087 QIOQJVCMSBSQOF-UHFFFAOYSA-N 323.783 4.114 30 40 DIEB O=C(OCC#Cc1ccccc1)c1occc1-c1ccccc1 89821663 CMBNXJQQIHYAQH-UHFFFAOYSA-N 302.329 4.155 30 40 DIEB C=CCOc1cccc(/C=C/C(=O)c2cc(OC)ccc2OC)c1 408905836 FMNVOMUMEROOIA-CSKARUKUSA-N 324.376 4.165 30 40 DIEB Cc1ccccc1/C=C1/S/C(=N\C(C)C)N(C(C)C)C1=O 409203951 ZVJKOUYKBBBVRA-RUCSPORFSA-N 302.443 4.084 30 40 DIEB O=C(c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)F 575357990 YKXFUEVPYVHDTR-UHFFFAOYSA-N 308.580 4.356 30 40 DIEB N#C[C@H](CC(=O)c1ccc(Br)cc1)c1ccccc1 3048600 ALNSGKRLPBRPMD-AWEZNQCLSA-N 314.182 4.329 30 40 DIEB Cc1cc(C)c(C(=O)/C=C/c2cccc(Cl)c2Cl)c(=O)[nH]1 4066948 QPUSHGMVSCQHNY-VOTSOKGWSA-N 322.191 4.195 30 40 DIEB Cc1occc1C(=O)Nc1cccc(C#Cc2cccs2)c1 12749249 KLQOUNSJEHVZRZ-UHFFFAOYSA-N 307.374 4.302 30 40 DIEB Cc1ccccc1/N=C1\NC(=O)/C(=C/c2cccc(F)c2)S1 13748794 ULSMLEVMWHZOPK-GDNBJRDFSA-N 312.369 4.026 30 40 DIEB N#Cc1cc(F)ccc1NC(=O)c1cnc(-c2ccccc2)s1 84564889 NDVGSDBEMQSHEL-UHFFFAOYSA-N 323.352 4.073 30 40 DIEB CCCCCCCCCNC(=O)C(=O)Nc1c(C)cccc1C 105453488 MMMUKQCGBAASHQ-UHFFFAOYSA-N 318.461 4.109 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O 118918349 KCZCIYZKSLLNNH-DGYMNTLUSA-N 322.876 4.446 30 40 DIEB C=CCOc1c(Br)cc(C(C)(C)C)cc1C(=O)O 225283729 WBHVDDNYYLJRCE-UHFFFAOYSA-N 313.191 4.010 30 40 DIEB C=C(C)[C@H]1CCC(C)=C1COC(=O)c1ccc([N+](=O)[O-])cc1 83537 KZPUDQPBYBIZAM-OAHLLOKOSA-N 301.342 4.054 30 40 DIEB C=CC[C@H](OC(=O)CCc1ccccc1)c1ccc2c(c1)OCO2 1597430 NLYPEUZNSFTLAM-KRWDZBQOSA-N 324.376 4.209 30 40 DIEB Cc1ccc(-c2nc(CC#N)sc2NC(=O)c2ccco2)cc1 4387686 VPMOFLNRINAGEY-UHFFFAOYSA-N 323.377 4.030 30 40 DIEB O=[N+]([O-])c1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)o1 5504481 QJVPJQNMAJDPJZ-CPNJWEJPSA-N 321.336 4.229 30 40 DIEB Cc1ccc(C(=O)/C(C#N)=N\Nc2cccc(Cl)c2C)cc1 17201625 ISJLRBKCBFKBRH-PGMHBOJBSA-N 311.772 4.131 30 40 DIEB Cc1ccc(S(=O)(=O)OCC2(CCC(C)C)CCC2)cc1 96511823 XVHQSZUIXOXJLN-UHFFFAOYSA-N 310.459 4.307 30 40 DIEB COc1ccc(/C=N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)cc1O 102552486 ZPIZOHUYPMPDCV-CJUIPYLISA-N 300.402 4.022 30 40 DIEB C=CCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S 1103227 CXQISXLKXYVVQK-GXDHUFHOSA-N 303.452 4.197 30 40 DIEB CCOc1ccc(NC(=O)/C(=C/c2ccc(C)cc2)C(C)=O)cc1 1613849 JCHHDJNRJYEQRR-CPNJWEJPSA-N 323.392 4.005 30 40 DIEB N#CCc1ccc(OC(=O)c2cc3c(s2)CCCCC3)cc1 14597575 LZVCZBFKQISZPJ-UHFFFAOYSA-N 311.406 4.302 30 40 DIEB C/C(=N\Nc1cc(C)c2ccccc2n1)c1ccc([N+](=O)[O-])cc1 24036209 LNMQAPUEABMCFL-DEDYPNTBSA-N 320.352 4.288 30 40 DIEB COc1ccc(/C=C2/CCC(=C3SCCS3)C2=O)cc1 33426825 RRYRAWQVLPPSES-BENRWUELSA-N 304.436 4.133 30 40 DIEB CN(C)c1ccc([C@@H]2CC(O)=C/C(=N\c3ccccc3N)C2)cc1 102648565 VZWFDGYYFHESAV-OAZPQLMHSA-N 321.424 4.427 30 40 DIEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccccc1Cl 409043683 ZAIWEKBZTWCKIO-IPKBDRFQSA-N 322.611 4.054 30 40 DIEB O=C1/C(=C/c2c(Cl)cccc2Cl)Oc2cc(O)ccc21 543397 JARSSRRHTOXAFA-AUWJEWJLSA-N 307.132 4.315 30 40 DIEB biogenic Cc1ccc(C)c2c1CC/C(=C/c1ccccc1[N+](=O)[O-])C2=O 1744687 NVJOSODXVCETMD-PTNGSMBKSA-N 307.349 4.424 30 40 DIEB CN1[C@@H](c2ccccc2)[C@@H]2CCC[C@@H](C2=NN)[C@@H]1c1ccccc1 5510249 AZCIWMNOPWJILR-YHELAOLJSA-N 319.452 4.145 30 40 DIEB Oc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1O 7930447 BKJICMXAEMNNPC-XSFVSMFZSA-N 304.349 4.270 30 40 DIEB CN1C(=O)/C(=N\c2ccc(-c3ccccc3)cc2)c2ccccc21 102458270 PZEATWYGTBFPEY-XDOYNYLZSA-N 312.372 4.451 30 40 DIEB Cc1ccc(C(=O)/C=C/O/C=C/C(=O)c2ccc(C)cc2)cc1 2146211 IPLZHULNPJRNMH-PHEQNACWSA-N 306.361 4.413 30 40 DIEB C/C(=N/N=c1\scc(C)n1-c1ccccc1)c1ccccc1 4475613 OFJQDMSJMIVUMB-OEEUKZKDSA-N 307.422 4.172 30 40 DIEB CC(/C=N\n1c(S)nnc1-c1ccc(C)cc1)=C\c1ccco1 6032830 HLUKVKRUEGFWIW-IWIADCQQSA-N 324.409 4.073 30 40 DIEB Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccc(C(=O)O)cc1)CC2 6683649 MUCAUQVLMWTWRS-WJDWOHSUSA-N 306.361 4.214 30 40 DIEB CC(C)Cc1nc(NCc2ccccn2)c(C#N)c2c1CCCC2 20591121 OLTUYGVNTDFWCQ-UHFFFAOYSA-N 320.440 4.038 30 40 DIEB CC1(C)C/C(=N/Nc2nc(-c3ccccc3)cs2)C[C@H](O)C1 33527327 ZWOWZIFRHAYHBL-ITRAFESCSA-N 315.442 4.149 30 40 DIEB CCn1cc(/C=N/OCc2ccccc2C#N)c2ccccc21 408593280 PEJIOCUCLDUAKS-CIAFOILYSA-N 303.365 4.084 30 40 DIEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccc2sc(C)nc2c1 822471111 LOIVTVAEJOIXAZ-OKILXGFUSA-N 313.426 4.320 30 40 DIEB CCOc1ccc(C(=O)C[C@@H](c2ccccc2)C(C#N)C#N)cc1 411842 PLZZABUVQARDLS-IBGZPJMESA-N 318.376 4.105 30 40 DIEB CC(=O)[C@H](/C=N/OCc1c(F)cccc1Cl)c1ccccc1 5283736 GZQKERAHSXEPFK-ANKPHQHTSA-N 319.763 4.354 30 40 DIEB Cc1cccc[n+]1CC(=O)c1ccc2c(ccc3ccccc32)c1 6237893 QQLGCIZRMZFCQM-UHFFFAOYSA-N 312.392 4.472 30 40 DIEB Clc1cc(Cl)c(N/N=C\c2ccccn2)c(Cl)c1 33725461 GYOHUZQKXBXXJC-IDUWFGFVSA-N 300.576 4.488 30 40 DIEB C=CCSc1ccccc1NC(=O)N1C[C@@H](C)C[C@H](C)C1 40104106 XSAHBTZBVZRIJF-KBPBESRZSA-N 304.459 4.475 30 40 DIEB N#C[C@H](Sc1nnc(Cc2cccs2)o1)C1CCCCC1 71908691 SNDYVHHNDZCGCP-ZDUSSCGKSA-N 319.455 4.286 30 40 DIEB N#CCN(C(=O)c1ccc2ccc(Cl)cc2n1)c1ccccc1 89841174 KAMHZMOYLAHBHF-UHFFFAOYSA-N 321.767 4.059 30 40 DIEB O=C1C=Cc2ccccc2/C1=N/Nc1cccc(C(F)(F)F)c1 100408099 NWLSLAUVYKCYFS-JWGURIENSA-N 316.282 4.118 30 40 DIEB CC(C)(C)/N=C\c1nnn(-c2ccccc2)c1-c1ccccc1 100931199 TZOBIBBPSUHYAB-ZHZULCJRSA-N 304.397 4.152 30 40 DIEB C=CCc1cc(C(=O)Nc2cccc(SC)c2)ccc1OC 408703091 MVBXAFBOBBSNEO-UHFFFAOYSA-N 313.422 4.398 30 40 DIEB N#Cc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)cc1 3453999 XOOUJNHXSAJOJZ-UHFFFAOYSA-N 322.389 4.055 30 40 DIEB COc1ccc(OC)c(/N=C/c2ccc3ccccc3c2O)c1 4672736 RHRNGZGEKILBGA-UDWIEESQSA-N 307.349 4.313 30 40 DIEB CC(C)C1=C(O)C(=O)C2=C(C=C[C@H]3C(C)(C)CCC[C@]23C)C1=O 33368634 UAZRHHCHUYOJQV-RBZFPXEDSA-N 314.425 4.305 30 40 DIEB biogenic,in-vitro Cc1ccccc1-c1noc([C@@H](C)Oc2cccc(C#N)c2)n1 72283247 DEXQRKQQQKWJKF-CYBMUJFWSA-N 305.337 4.057 30 40 DIEB COc1cc(Br)cc(/C=N/c2cccc(C)c2)c1O 100296835 UDLMJPYQRBKCKA-RQZCQDPDSA-N 320.186 4.222 30 40 DIEB O/N=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1 216769907 VYKBVVDCEXIPCW-MKMNVTDBSA-N 300.539 4.171 30 40 DIEB C#CCOc1ccc(CNc2cccc(C)c2C)cc1OCC 409111752 DUZJZGKJIPKJIB-UHFFFAOYSA-N 309.409 4.326 30 40 DIEB Cc1ccc2nc([C@@H]3CCCN3Cc3ccc(C#N)cc3)[nH]c2c1 574726164 VLTKGKIIYKWNPA-IBGZPJMESA-N 316.408 4.080 30 40 DIEB CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(C)cccc2s1 3421078 MCWMUASDQMBRRN-UHFFFAOYSA-N 321.405 4.143 30 40 DIEB C=CCOc1cccc(NC(=O)[C@H](CC)Oc2ccccc2)c1 8481124 VVAGPHLGJDEARN-SFHVURJKSA-N 311.381 4.048 30 40 DIEB N#Cc1cccc(CNCc2ccnc(Oc3ccccc3)c2)c1 30901719 PSCZBQDGLSYRNM-UHFFFAOYSA-N 315.376 4.035 30 40 DIEB COc1ccccc1C(=O)/C=C/c1ccc(Br)cc1 71977155 VXSCUAKZEQCRMC-DHZHZOJOSA-N 317.182 4.354 30 40 DIEB C=CCN(C(=O)c1cc(C)n(-c2ccccc2)n1)c1ccccc1 78818229 DVLWGLRVPIDRAN-UHFFFAOYSA-N 317.392 4.014 30 40 DIEB C=C(C)COc1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1 219789315 QBZDPXXMJNTDHN-FQEVSTJZSA-N 321.420 4.449 30 40 DIEB N#CC1(CSc2nc3ccccc3n2-c2ccccc2)CC1 500766833 BWNPRVNWSCUSCU-UHFFFAOYSA-N 305.406 4.421 30 40 DIEB CO/N=C(/COc1ccc(Cl)cc1)c1ccc(Cl)cc1 1404652 ZQPVRCZEWRUXJJ-SDXDJHTJSA-N 310.180 4.423 30 40 DIEB C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCC1 2042885 VVFAEIVTILBSKD-GOSISDBHSA-N 304.437 4.371 30 40 DIEB Cc1c(C#N)c(NC(=O)C(C)(C)C)n(Cc2ccccc2)c1C 5921665 MPSRGTSLHKCAKX-UHFFFAOYSA-N 309.413 4.010 30 40 DIEB FC(F)Oc1ccccc1/C=N/Nc1ccc2ccccc2n1 6831014 RYRBRJNMXMNPLZ-RGVLZGJSSA-N 313.307 4.282 30 40 DIEB C=CCOc1ccc(C(=O)Nc2ccc(OC(C)C)cc2)cc1 8050407 BMEODMWBTJQSFV-UHFFFAOYSA-N 311.381 4.291 30 40 DIEB Cc1c(Cl)cccc1/N=C/c1ccc(O[C@H](C)C(=O)O)cc1 59248381 SYOWQUFGTGGJDM-AINDZBIGSA-N 317.772 4.251 30 40 DIEB CCCCCCCCCCCCOC(=O)[C@H](C)OC(C)=O 104174528 CVMGTQQQHNSKAB-HNNXBMFYSA-N 300.439 4.402 30 40 DIEB C=CCOc1ccc(NC(=S)NC2CCCCCC2)cc1 225354024 CSBJUQTZSSSDLI-UHFFFAOYSA-N 304.459 4.261 30 40 DIEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(Cl)cc1 409033284 KQXBGJAZPBVHNU-IPKBDRFQSA-N 322.611 4.054 30 40 DIEB CN(C)c1ccc(/C=C/C(=O)C(C)(C)C)cc1Br 1628755 AIFPYNBIMVUCNT-VQHVLOKHSA-N 310.235 4.144 30 40 DIEB C=CCn1c(SCc2cn3ccccc3n2)nc2ccccc21 5618890 UMGDRTIQQPWVKR-UHFFFAOYSA-N 320.421 4.162 30 40 DIEB Cc1ccc(COc2ccc(/C=N/O)cc2Br)cc1 11897027 QRANMYRWDCHCCN-RQZCQDPDSA-N 320.186 4.145 30 40 DIEB Cc1ccc(C)c(-c2cc(-c3ccc(F)cc3)[nH]c(=O)c2C#N)c1 13920180 NZMQUVBHFHNOMW-UHFFFAOYSA-N 318.351 4.337 30 40 DIEB C[C@@H](/N=C/c1cc(Br)ccc1O)c1ccc(F)cc1 44835661 MWSHGXVBUFSLOI-SVXRXWARSA-N 322.177 4.474 30 40 DIEB COC(=O)c1ccccc1/N=C/c1ccc(N2CCCCC2)cc1 59105257 RWVBZFRZMCKDBB-RCCKNPSSSA-N 322.408 4.214 30 40 DIEB COc1ccc(C)cc1N/C=C/C(=O)c1ccc(Cl)cc1 409058541 YHHGJZBUPFLWFO-MDZDMXLPSA-N 301.773 4.466 30 40 DIEB CC/C(=N\NC(=S)Nc1cc(C)ccc1C)c1ccccc1 4871675 XVONCLCQNVFBGB-CAPFRKAQSA-N 311.454 4.404 30 40 DIEB C#CCOc1ccc(/C=N/c2cc(C)ccc2C)cc1OCC 6960556 ACNNNAGDDASAQT-KGENOOAVSA-N 307.393 4.465 30 40 DIEB Cc1ccc(C[C@@H](C#N)Sc2nnc(C3CC3)n2C2CC2)cc1 7906011 CRFPRWAAYOMJJM-INIZCTEOSA-N 324.453 4.026 30 40 DIEB CCc1ccc(CCC(=O)[C@H](C#N)c2nc3ccccc3s2)o1 13690688 KKOXURCFXIWFEB-AWEZNQCLSA-N 324.405 4.261 30 40 DIEB C=CCNC(=O)c1ccccc1CSc1nc2ccccc2o1 29546655 LERDGNUYZFVMSD-UHFFFAOYSA-N 324.405 4.036 30 40 DIEB C[C@@H]1C/C(=N\N=c2\sc3ccccc3n2C)CC(C)(C)C1 33718637 DQMRSOYQOIXXLZ-CDJYAZRASA-N 301.459 4.343 30 40 DIEB CCCCC(CCCC)=NNS(=O)(=O)c1ccc(C)cc1 4963282 QLYAYUHWZKWDCX-UHFFFAOYSA-N 310.463 4.010 30 40 DIEB Cc1ccc(C[C@H](C#N)Sc2nnc(C3CC3)n2C2CC2)cc1 7906020 CRFPRWAAYOMJJM-MRXNPFEDSA-N 324.453 4.026 30 40 DIEB C=CCOc1ccc(NC(=O)c2ccccc2OC(C)C)cc1 14664134 LSYUSTRTJDOBEX-UHFFFAOYSA-N 311.381 4.291 30 40 DIEB CCOC(=O)c1ccccc1N=Cc1ccc2ccccc2c1O 260840616 MZGQMGTXDKZCTJ-UHFFFAOYSA-N 319.360 4.473 30 40 DIEB C=CCn1c(-c2ccc(C)cc2)nc2nc3ccccc3nc21 539335 DEFNWGLHAODUTP-UHFFFAOYSA-N 300.365 4.141 30 40 DIEB N#Cc1ccc(Oc2nc(-c3ccncc3)nc3ccccc23)cc1 2262419 UHCCPXLBYXXUMW-UHFFFAOYSA-N 324.343 4.356 30 40 DIEB N#Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 2647339 TUGPKBXIAOICQU-UHFFFAOYSA-N 324.689 4.483 30 40 DIEB Cc1nc2c(c3[nH]c4ccccc4c13)/C(=N/N(C)C)CC(C)(C)C2 12654443 APMRKHQRFMGUES-XQNSMLJCSA-N 320.440 4.263 30 40 DIEB biogenic C=CCOC(=O)c1ccc(OCc2ccccc2)c(OCC)c1 216820868 HZFHSVRAUVQWQT-UHFFFAOYSA-N 312.365 4.007 30 40 DIEB N#Cc1cnc(SCc2ccc(C(F)(F)F)cc2)c(C#N)c1 1397357 XRDUXFFAAAMXAZ-UHFFFAOYSA-N 319.311 4.136 30 40 DIEB COc1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1OC 5865957 HIZDNYWRVRLCBC-VQHVLOKHSA-N 308.333 4.346 30 40 DIEB N#Cc1ccc(Cn2ccc3cc(Br)ccc32)cc1 6970563 RGWHVTRTKZXBIP-UHFFFAOYSA-N 311.182 4.324 30 40 DIEB CN/C(=N\c1cccc(C#N)c1)c1cc(Cl)cc(Cl)c1 20404792 XAFJNHCTZQGPCN-UHFFFAOYSA-N 304.180 4.163 30 40 DIEB C[C@@H](NC(=O)Nc1ccc(C#N)c(Cl)c1)c1cccs1 40103389 YGGCRDASGVYYEZ-SECBINFHSA-N 305.790 4.156 30 40 DIEB C=CCSc1ccccc1C(=O)NCCCc1ccccc1 219812203 GLBNCXHGGSFWBC-UHFFFAOYSA-N 311.450 4.327 30 40 DIEB Cc1ccc(N/N=C2\C(=O)Nc3ccc(C(C)C)cc32)cc1C 223730310 JQTNGZZHVWQEHS-UHFFFAOYSA-N 307.397 4.195 30 40 DIEB COc1ccccc1[C@H](CC(=O)c1ccc(C)cc1)C(C#N)C#N 411540 ACIZEAWHXDQPLO-GOSISDBHSA-N 318.376 4.024 30 40 DIEB CC1(C)CC(=O)C=C(Nc2ccc(Cc3ccncc3)cc2)C1 1438504 TUCCBRZKSTVVGQ-UHFFFAOYSA-N 306.409 4.357 30 40 DIEB CCCCC[C@H](CN(C)C)C(=O)/C=C/c1ccc(OC)cc1 1574748 OTANJPJTDDMPRE-GWKQRERASA-N 303.446 4.036 30 40 DIEB N#Cc1ccc(-c2csc(NCCc3cccs3)n2)cc1 14103807 HPIHSXRBLIRWHH-UHFFFAOYSA-N 311.435 4.398 30 40 DIEB COc1ccc(C(=O)/C=C/C=C/c2cccs2)c(OC)c1 51330170 GVFUHZBZZGRETB-PHQNLGIASA-N 300.379 4.218 30 40 DIEB CCn1nc(C)c(/C=C/C(=O)c2cccc(C(F)(F)F)c2)c1C 60370830 UYSFQIXQSCHEMC-CMDGGOBGSA-N 322.330 4.435 30 40 DIEB C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C/C1=N\O 118916182 KHGGBQIXVJTINV-XPOXASJISA-N 319.489 4.466 30 40 DIEB CN1[C@H]2CC[C@@H]1/C(=C\c1ccccc1)C(=O)/C2=C\c1ccccc1 13124210 UYTWVEVNIDBOOP-JVABLFGLSA-N 315.416 4.199 30 40 DIEB Cc1c(Cl)cccc1Nc1nnc(S[C@@H](C)C#N)s1 14183284 GHBRJDUMGSJMIO-ZETCQYMHSA-N 310.835 4.248 30 40 DIEB Cn1c(/N=C/c2c(O)ccc3ccccc23)nc2ccccc21 18168847 RVIQFZNHDLEALN-UDWIEESQSA-N 301.349 4.183 30 40 DIEB CC/C(C)=N\Nc1nc2cc(NC(=O)C(C)C)ccc2s1 72229655 WSPGAIAXYQDHJV-ZDLGFXPLSA-N 304.419 4.089 30 40 DIEB Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 35676 OETRRMLMHIEMRO-LBPRGKRZSA-N 310.422 4.305 30 40 DIEB CC(C)c1ccc(/N=C2/C(=O)N3CCCc4cccc2c43)cc1 2196898 KPQOGKIJUZWKQN-DYTRJAOYSA-N 304.393 4.224 30 40 DIEB C=C1Cn2c(nnc2-c2sc3ccccc3c2Cl)S1 4393873 IHPNKOFASIGGBV-UHFFFAOYSA-N 305.815 4.433 30 40 DIEB C=CCc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1OC 14400352 HXEPPXJJIAVQIC-UHFFFAOYSA-N 301.773 4.329 30 40 DIEB Clc1ccc(-c2csc(N/N=C\c3cccnc3)n2)cc1 31904279 CQOKTEJQLSCHFO-NVMNQCDNSA-N 314.801 4.305 30 40 DIEB C=CCOc1ccc(/C=C/C(=O)c2cc(OC)ccc2OC)cc1 58746000 VQQMVBLJCKOFAV-YRNVUSSQSA-N 324.376 4.165 30 40 DIEB C=CCN(CC=C)C(=O)[C@H](C)c1ccc2cc(OC)ccc2c1 96319396 KOAMRFYZJXZUCY-OAHLLOKOSA-N 309.409 4.153 30 40 DIEB O=C1ON=C(c2ccccc2)/C1=C/Nc1ccc2ccccc2c1 101662257 MNEZINFKGVTSPT-AQTBWJFISA-N 314.344 4.097 30 40 DIEB Cc1ccccc1COc1ccc(/C=N\O)cc1Br 103844278 HNWDPOPIFVNXIJ-MFOYZWKCSA-N 320.186 4.145 30 40 DIEB CSc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 575358664 MODWQKHUAFMFFZ-UHFFFAOYSA-N 320.229 4.424 30 40 DIEB O=C1C[C@@H](c2ccc(F)cc2)CC2=C1CNc1ccccc1N2 4051978 HZWNHPNWOAQUIL-ZDUSSCGKSA-N 308.356 4.064 30 40 DIEB COc1ccc(OC)c(/C=C/C(=O)c2cc3ccccc3o2)c1 9544887 RIJSDHGSCQHGEH-VQHVLOKHSA-N 308.333 4.346 30 40 DIEB Cc1cccc(-c2cc(-c3ccccc3C)c(C#N)c(=O)[nH]2)c1 13920631 AVTZZYIQMMVKQN-UHFFFAOYSA-N 300.361 4.197 30 40 DIEB Cc1noc(C)c1CNc1cccc(C#Cc2cccs2)c1 26782956 JMIHPEITBFQCNZ-UHFFFAOYSA-N 308.406 4.365 30 40 DIEB N#CCC[C@H](NC1CCN(c2ccccc2)CC1)c1ccccc1 90665762 BNLGXXZDVSNCKT-NRFANRHFSA-N 319.452 4.290 30 40 DIEB C#CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 226257925 AJDUPCYDAVNLNW-VMPITWQZSA-N 321.159 4.443 30 40 DIEB O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC/C3=N\Cc1ccccc1 226851 DGCRIXAIXQVOJE-CZIZESTLSA-N 319.364 4.402 30 40 DIEB O=C1C(=Cc2ccc3cccc(Cl)c3n2)C(=O)c2ccccc21 1733910 NISBKWSNPKSUID-UHFFFAOYSA-N 319.747 4.351 30 40 DIEB O=[N+]([O-])c1cccc(N/N=C/c2ccc(C(F)(F)F)cc2)c1 4477923 GVOHUMREQHAQIA-GIJQJNRQSA-N 309.247 4.060 30 40 DIEB CC[C@@H]1CCc2nc(N)c(C#N)c(-c3ccccc3Cl)c2C1 19707591 WALRLCWOAAVLLL-LLVKDONJSA-N 311.816 4.371 30 40 DIEB C=CCc1ccc(O[C@H](C)c2nc3ccccc3[nH]2)c(OC)c1 21658893 CKJRUDIDGWHWKY-CYBMUJFWSA-N 308.381 4.440 30 40 DIEB biogenic CCCCCCCCNc1nc(NCCCC)nc(OCC)n1 98048844 ZYACONIESNYAGP-UHFFFAOYSA-N 323.485 4.255 30 40 DIEB COc1cc(/N=C/c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl 100482612 JSMFJBUOYHCAJP-RQZCQDPDSA-N 320.732 4.016 30 40 DIEB CCCCCCCCNC(=O)Nc1ccc2nccnc2c1 408735347 NZWOTEBTBJWXDT-UHFFFAOYSA-N 300.406 4.112 30 40 DIEB CCC1=CC(=O)[C@H](C)[C@@H]([C@H](C)c2ccc(C)cc2/C=C/CO)O1 1772591446 WXBORBNFASCHJC-NVCSOBFOSA-N 314.425 4.002 30 40 DIEB CSc1cc(-c2ccc(Cl)c(Cl)c2)oc(=O)c1C#N 481623 QQPNXBFLCQOIRX-UHFFFAOYSA-N 312.177 4.207 30 40 DIEB C=CCn1c(-c2ccccc2Cl)nc2nc3ccccc3nc21 546732 ZKSOSIDRFYKOKH-UHFFFAOYSA-N 320.783 4.486 30 40 DIEB C=CCSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1 4515101 QQHALQLBQLEZBV-UHFFFAOYSA-N 322.433 4.031 30 40 DIEB CC(C)[C@](C)(C#N)NC(=O)CSc1ccc(C(C)(C)C)cc1 5999464 WOSUNJWUSOOUTO-SFHVURJKSA-N 318.486 4.131 30 40 DIEB C/C(=N\OCCOc1ccccc1)[C@H]1C[C@@H]1c1ccc(F)cc1 12350912 HPJNVMVOTIKLBE-FGCHFJFUSA-N 313.372 4.401 30 40 DIEB O=C(/C=C\c1cc(Br)ccc1O)c1ccccc1 33378723 FNYFFVOPARYGTR-VURMDHGXSA-N 303.155 4.051 30 40 DIEB N#CC1(CCCN(Cc2ccco2)c2ccccc2)CCOCC1 330032254 KAYHOQAITGQNHH-UHFFFAOYSA-N 324.424 4.387 30 40 DIEB O=C1/C(=C(\O)C(F)(F)F)CC/C1=C\c1ccc(O)c(Cl)c1 408562783 CEIYXEUYGODRIP-GKPGWJKISA-N 318.678 4.166 30 40 DIEB Cc1ccc(/N=C\c2ccc(O[C@H](C)C(=O)O)cc2)cc1Cl 408859945 VZJNYASBNGDDRA-FGHSJCFPSA-N 317.772 4.251 30 40 DIEB O=C(/C=C(\C(=O)c1ccccc1)N1CCCCC1)c1ccccc1 1655474 HRBYRAWQGFNRGI-KNTRCKAVSA-N 319.404 4.122 30 40 DIEB N#Cc1c(NC(=O)[C@@H]2C[C@H]2c2ccccc2)sc2c1CCCC2 2739866 WHYMBBSEBIMASI-LSDHHAIUSA-N 322.433 4.241 30 40 DIEB Cc1ccccc1/N=C1/NC(=O)/C(=C\C=C\c2ccco2)S1 5376734 PWTPVVCOANQOKD-ZMZMSIHFSA-N 310.378 4.036 30 40 DIEB COc1ccc(-n2c(SCCCC#N)nc3ccccc32)cc1 8012483 SLPWCXIXNLRSRV-UHFFFAOYSA-N 323.421 4.430 30 40 DIEB N#Cc1cccc(NC(=O)N2CCCC[C@H]2Cc2ccccc2)c1 58162635 HJZANNIHMQOTBA-IBGZPJMESA-N 319.408 4.187 30 40 DIEB Cc1ccc2nc([C@H]3CCCN3Cc3ccc(C#N)cc3)[nH]c2c1 574726179 VLTKGKIIYKWNPA-LJQANCHMSA-N 316.408 4.080 30 40 DIEB O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2)cc1 4273432 DZWDBQRMNOTDAA-UHFFFAOYSA-N 317.348 4.459 30 40 DIEB biogenic Cc1ccc(-n2c(N)c(C#N)c(-c3ccccc3)nc2=S)cc1 4623863 VRCWXZJWUJTEAL-UHFFFAOYSA-N 318.405 4.031 30 40 DIEB COc1ccc(C(=O)N=C(c2ccccc2)c2ccccc2)cc1 4737171 CDWKQYYLIHUQJA-UHFFFAOYSA-N 315.372 4.373 30 40 DIEB Cc1cccc(-n2c(C)nnc2SCc2ccc(C#N)cc2)c1 5359513 NFUHHAOVHFOIDX-UHFFFAOYSA-N 320.421 4.048 30 40 DIEB Cc1c(Cl)cccc1N/C=C/C(=O)c1ccc2c(c1)OCO2 44842739 XPNCBDMHTBKKDX-BQYQJAHWSA-N 315.756 4.186 30 40 DIEB N#Cc1c(F)cccc1Sc1ccc2c(c1)OCCCO2 57797331 CQXGOZILEXBTAG-UHFFFAOYSA-N 301.342 4.010 30 40 DIEB CCOC(=O)[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)CC(C)C 103210237 KXRHQFNWRQVVOL-NVMISHEGSA-N 306.446 4.163 30 40 DIEB CC[C@H](C)Nc1nc(SC)nc(-c2ccc(C)cc2)c1C#N 5607401 BKSLXEAJHPRJSK-LBPRGKRZSA-N 312.442 4.256 30 40 DIEB N#Cc1cccc(NC(=O)CSCc2ccc(Cl)cc2)c1 9533002 LJDMSFCAPYUNPB-UHFFFAOYSA-N 316.813 4.084 30 40 DIEB Cc1noc2c1[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 13691176 LVJDFDLQBCIAFA-HNNXBMFYSA-N 314.772 4.201 30 40 DIEB CN(Cc1ccc(C#N)cc1)Cc1cccc(Cl)c1Cl 15299627 RQFHBYKNUSTMRC-UHFFFAOYSA-N 305.208 4.497 30 40 DIEB Cc1cc(C(=O)O)ccc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 409074218 PKUMOTYJBYXSSE-CAOOACKPSA-N 318.716 4.005 30 40 DIEB Cc1[nH]c2ccccc2c1C1CCN(c2cc(C#N)ccn2)CC1 552952770 SLAFAHNHYZOCOZ-UHFFFAOYSA-N 316.408 4.127 30 40 DIEB COc1ccc2c(c1)C(=O)/C(=C/C=C/c1ccccc1OC)CC2 480566 DBFZKVNIRCVOBU-NQLWTVTNSA-N 320.388 4.473 30 40 DIEB C=CCn1c(COc2ccc(CC)cc2)nnc1SC(C)C 2662349 VZDDWZFZBOCULM-UHFFFAOYSA-N 317.458 4.106 30 40 DIEB C=CCOc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2 12324415 KBKDJFMSIRXKDN-UHFFFAOYSA-N 320.392 4.036 30 40 DIEB C[C@H](NCc1cccc(C#N)c1)c1ccc(C(F)(F)F)cc1 28926849 CPVXXUZYXVQNIZ-LBPRGKRZSA-N 304.315 4.428 30 40 DIEB CCCn1c(C)cc(/C=C/C(=O)O[C@H](CC#N)C(C)C)c1C 72310794 VIXMTCQXIKFXID-IWAYRVGRSA-N 302.418 4.010 30 40 DIEB Cc1ccc(C(=O)/C=C2\Nc3ccccc3SC2=O)c(C)c1 100947157 ZGLAYWKVRWVHGA-GDNBJRDFSA-N 309.390 4.114 30 40 DIEB CN1[C@@H](c2ccccc2)[C@@H]2CCC[C@H](C2=NN)[C@@H]1c1ccccc1 103557409 AZCIWMNOPWJILR-QCFAMHMHSA-N 319.452 4.145 30 40 DIEB C=CCOc1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)cc1 113955683 CBCNOULACQOVAG-INIZCTEOSA-N 309.409 4.359 30 40 DIEB C=CCOc1ccc(C(=O)N[C@@H](C)c2ccc(CC)cc2)cc1 223020460 KIJKXGLBRMNGDF-HNNXBMFYSA-N 309.409 4.305 30 40 DIEB C[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@]2(C)CCC(=O)C=C12 263592636 AIIKBXMSWCMKJB-LNYZBJOMSA-N 300.442 4.045 30 40 DIEB C=CCn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21 539584 GMMPUNFGYNZPMK-UHFFFAOYSA-N 320.783 4.486 30 40 DIEB O=C(ON(Cc1ccccc1)Cc1ccccc1)c1ccccc1 1603417 QSVSJKYVIRQTEV-UHFFFAOYSA-N 317.388 4.461 30 40 DIEB C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CCC[C@@H]12 4727215 FFZVTLPCFSOGJI-UHBLESBASA-N 302.458 4.269 30 40 DIEB C=C[C@@](C)(O)CC[C@H]1C(=C)[C@@H](O)C[C@@H]2C(C)(C)CCC[C@]12C 5179504 ANTWOQSCTZFYJO-OCBLOMHFSA-N 306.490 4.473 30 40 DIEB C=C(C)COc1ccc2c(c1)O/C(=C\c1cccc(OC)c1)C2=O 12662363 QEUQYOHMBJJHHN-GRSHGNNSSA-N 322.360 4.266 30 40 DIEB biogenic CCOc1ccc([C@@H]2CCCN2Cc2cccc(C#N)c2)cc1 12818223 ZFGUQPZXNIYORP-FQEVSTJZSA-N 306.409 4.294 30 40 DIEB N#Cc1c(Cl)nc(N2CCCCCC2)c(Cl)c1Cl 19798029 VXKBOHNIHVLKDZ-UHFFFAOYSA-N 304.608 4.294 30 40 DIEB Cn1nccc1/C=C/C(=O)c1ccc(Oc2ccccc2)cc1 31823976 TXUHWQRAGWJJIW-FMIVXFBMSA-N 304.349 4.109 30 40 DIEB CCCN(Cc1ccc(C#N)cc1)C(=O)CCc1ccccc1F 45404004 JQCRALZEZKBESA-UHFFFAOYSA-N 324.399 4.069 30 40 DIEB COc1cc(/C=N/O)cc(Cl)c1OCc1cc(C)cc(C)c1 408936294 FNZWSBWBJLSHMK-DJKKODMXSA-N 319.788 4.353 30 40 DIEB Cc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1 807503 CZKAYGTXNNVTDU-UHFFFAOYSA-N 321.420 4.038 30 40 DIEB Cc1ccc(C(=O)O)c(/C=C2\Cc3cc(C)cc(C)c3C2=O)c1 1647214 COEZTYQQCMDKPE-CXUHLZMHSA-N 306.361 4.132 30 40 DIEB CCOc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O 5277850 XCTKIYBJURZWBZ-SXGWCWSVSA-N 318.731 4.494 30 40 DIEB O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc2ccccc12 16957584 LPTQOHKILLDHLD-CSKARUKUSA-N 302.329 4.465 30 40 DIEB COc1ccc(/C=N\c2c(O)ccc3ccccc23)cc1OC 22910912 WLADIRHKJOTLNV-NDENLUEZSA-N 307.349 4.313 30 40 DIEB in-vitro Fc1ccc(NC(=S)N/N=C\c2cccc3ccccc23)cc1 33685263 LNGDVEDQEFNWGX-NDENLUEZSA-N 323.396 4.299 30 40 DIEB C=C[C@H](CC(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@@H]21)c1ccccc1 101815744 ZDMHDWGTCPPXMH-MBKCZMESSA-N 317.432 4.191 30 40 DIEB N#CCCC1(CCC#N)c2ccccc2-c2ccc([N+](=O)[O-])cc21 255187475 DSQQOPXFXRKGIR-UHFFFAOYSA-N 317.348 4.469 30 40 DIEB O=C(O)c1ccc(C/N=C/c2ccc(-c3cccc(F)c3)o2)cc1 409012397 JTWLLEMKPVNUFM-CIAFOILYSA-N 323.323 4.403 30 40 DIEB COc1ccccc1/N=C/c1cc(C)n(-c2ccccn2)c1C 409234154 MNVJZRQGJYNOMS-FYJGNVAPSA-N 305.381 4.248 30 40 DIEB N#Cc1cccc(OCCC(F)(C(F)(F)F)C(F)(F)F)c1 1083811697 FIZBHASHLGEZOY-UHFFFAOYSA-N 315.188 4.160 30 40 DIEB CC(=O)Nc1ccc(/C=C2/CSc3ccccc3C2=O)cc1 96792530 FRUSWKOLLJMJDC-UVTDQMKNSA-N 309.390 4.017 30 40 DIEB CCCCCCCNC(=O)CCC(=O)Nc1ccc(Cl)cc1 98045231 DRAMECUWIHHIAK-UHFFFAOYSA-N 324.852 4.145 30 40 DIEB CN1[C@H]2CC[C@H]1/C(=C/c1ccccc1)C(=O)/C2=C\c1ccccc1 100921514 UYTWVEVNIDBOOP-AWFILSFXSA-N 315.416 4.199 30 40 DIEB CN(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118923089 QAATUIAEDYCVNN-PXQJOHHUSA-N 315.501 4.449 30 40 DIEB CC1=C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1 5232061 LZHZZWDJQVOHNC-WJDWOHSUSA-N 318.333 4.037 30 40 DIEB COc1ccc2ccccc2c1C=C1C(=O)c2ccccc2C1=O 6174659 NQHXZLAUUJOMPR-UHFFFAOYSA-N 314.340 4.311 30 40 DIEB COc1ccc(NC2=CC(=O)CC3(CCCCC3)C2)cc1OC 6590243 IRHFAXAKUDLLEV-UHFFFAOYSA-N 315.413 4.313 30 40 DIEB O=C(C[n+]1ccc(/C=C/c2ccccc2)cc1)c1ccccc1 7966345 SOPZSXXOGINEDJ-VAWYXSNFSA-N 300.381 4.027 30 40 DIEB N#CCc1ccc(NC(=O)CCSc2ccccc2F)cc1 14227185 CJACUYSXHVOFDL-UHFFFAOYSA-N 314.385 4.013 30 40 DIEB CCCC(C1=C(O)C[C@H](C)CC1=O)C1=C(O)C[C@@H](C)CC1=O 104262094 MFZJEKFZJKTTSN-FOSCPWQOSA-N 306.402 4.025 30 40 DIEB C=C(C)COc1cc(OCC(=C)C)c2c(C)cc(=O)oc2c1 517248 MHRHQJSGKMTPAA-UHFFFAOYSA-N 300.354 4.011 30 40 DIEB biogenic CC1(C)OC12[C@H]1c3ccccc3[C@@H]2c2c(F)c(F)c(F)c(F)c21 45071234 PFYJAZHNIKGXQE-HWRGOXINSA-N 320.285 4.381 30 40 DIEB Cc1cc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)c(C)o1 58439054 ZKALRZFJYKDDKE-UHFFFAOYSA-N 323.377 4.144 30 40 DIEB C=C(C)C[C@@H](C)C(=O)N1CCC2(CC1)C(C)=Nc1ccccc12 585126883 KNDKKRFMIWWWHX-OAHLLOKOSA-N 310.441 4.255 30 40 DIEB O=C(/C=C/Nc1cc(F)ccc1Cl)c1ccc2c(c1)OCO2 44842671 WTPPXRPCJZQFTA-AATRIKPKSA-N 319.719 4.016 30 40 DIEB C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([CH]C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 100201779 FFHVOFUWYPAQBK-POMYBVKCSA-N 315.477 4.352 30 40 DIEB CCCCCCCNS(=O)(=O)c1cc(Cl)ccc1Cl 109275203 ZERUHLBKEVJZJV-UHFFFAOYSA-N 324.273 4.242 30 40 DIEB CCOc1ccc(Cl)cc1/C=N/c1cc(C(=O)O)ccc1C 409103832 ZFHSKWPUMZTUFD-VXLYETTFSA-N 317.772 4.496 30 40 DIEB COC(=O)c1ccc(C(F)(F)F)c(C(F)(F)C(F)(F)F)c1 642887189 VOVIEMKEUMIZPN-UHFFFAOYSA-N 322.151 4.146 30 40 DIEB CCOc1ccc(/C(C)=N/Nc2ccc(C(F)(F)F)cn2)cc1 4181485 XXTFCJMYQCVCSQ-SRZZPIQSSA-N 323.318 4.335 30 40 DIEB CCOc1ccc(-n2c(SCC#N)nc3ccccc32)cc1 4253656 HHKUACPELNBGHO-UHFFFAOYSA-N 309.394 4.040 30 40 DIEB Cc1nnc(S)n1/N=C/c1c2ccccc2cc2ccccc12 8227666 MOLOYWLHMJNSEQ-YBFXNURJSA-N 318.405 4.064 30 40 DIEB Clc1ccccc1CN/N=C/c1cccc(Br)c1 8811486 ANLYXYPFBHIUTE-RQZCQDPDSA-N 323.621 4.226 30 40 DIEB Cn1c(N/N=C2/CCCCc3ccccc32)nc2ccccc21 84314078 CIRWSHKOHGSLQC-PGMHBOJBSA-N 304.397 4.116 30 40 DIEB N#C[C@H](C(=O)Nc1ccccc1)c1nc(-c2ccccc2)cs1 89851278 ZIKUZLKAXYUTHD-OAHLLOKOSA-N 319.389 4.056 30 40 DIEB C=CCOC[C@@H]1C[C@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl 104326979 RANOUTODVJUUNK-BKDNQFJXSA-N 302.028 4.257 30 40 DIEB C[C@H](Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(C#N)c1 7224399 HAETWBQLDMEHFW-AWEZNQCLSA-N 321.424 4.295 30 40 DIEB O=C(/C=C/c1c(F)cccc1Cl)c1ccc([N+](=O)[O-])cc1 7718081 MHUCJKXSNDJVNM-CMDGGOBGSA-N 305.692 4.283 30 40 DIEB C[C@H](c1nc2ccccc2s1)N(C)Cc1ccccc1C#N 38309704 MBYMRTWRMNKKRA-CYBMUJFWSA-N 307.422 4.361 30 40 DIEB C=CCc1ccccc1O[C@@H](C)c1nc2ccc([N+](=O)[O-])cc2[nH]1 76555544 YDRUJJLOKFSBQS-LBPRGKRZSA-N 323.352 4.340 30 40 DIEB CCc1nc([C@H](C#N)C(=O)c2cc3c(s2)CCC3)sc1C 83817785 CHLVCVGUIBKULV-LLVKDONJSA-N 316.451 4.054 30 40 DIEB CC[C@@H](C)C[C@@](C)(O)C#Cc1ccccc1OC(F)(F)F 95633906 PBSCRXSHMFUQOC-DOMZBBRYSA-N 300.320 4.124 30 40 DIEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N\Nc1c(F)c(F)nc(F)c1F 105534732 DOVAPWKKNHJXIX-BDQZLZMTSA-N 313.298 4.028 30 40 DIEB Oc1ccccc1NCCC(F)(F)C(F)(F)C(F)(F)F 1565673298 MQDWXLGUYSODQD-UHFFFAOYSA-N 305.193 4.027 30 40 DIEB CC1CCN(c2oc(-c3ccc(Cl)cc3)nc2C#N)CC1 65759 QTOFQGYRBQFBET-UHFFFAOYSA-N 301.777 4.103 30 40 DIEB C=C(C)CSc1nc2sccc2c(=O)n1-c1ccccc1 6907476 SXIKCSLXBOCYTP-UHFFFAOYSA-N 314.435 4.115 30 40 DIEB CCCCS/C=C1/C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C1=O)[C@@H]23 8649164 LBYJPWLLGLXJAE-BJSWRTRDSA-N 322.470 4.115 30 40 DIEB O=C(/C=C\C1=C(N2CCCC2)Cc2ccccc21)c1ccccc1 33374010 BFBNNRYQWZCJGA-SEYXRHQNSA-N 315.416 4.489 30 40 DIEB N#Cc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 71761861 MEIMEAIYLASHTP-UHFFFAOYSA-N 321.327 4.386 30 40 DIEB N#C[C@H](C(=O)CCc1ccc(Cl)c(Cl)c1)c1ccccn1 78979053 VOKQJCGDZMITLC-LBPRGKRZSA-N 319.191 4.197 30 40 DIEB C[C@H]1/C(=N\O)C[C@@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1 104300569 DEOWNWVIOCEVCD-VNFBCYQWSA-N 309.369 4.322 30 40 DIEB C#CCN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O 409055066 ICDIYWKYXBHALV-GHRIWEEISA-N 319.385 4.023 30 40 DIEB N#Cc1cccc(OCCC(F)(F)C(F)(F)C(F)(F)F)c1 1565672460 ASIHBJLFBMYPRG-UHFFFAOYSA-N 315.188 4.160 30 40 DIEB CCCCCCC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1572421 QOGIVDJCFJTMMQ-ZHACJKMWSA-N 306.402 4.265 30 40 DIEB COc1ccc2cc(/C=C/C(=O)c3ccc(O)cc3)ccc2c1 5128144 OEBHADSBMKPHLU-QDEBKDIKSA-N 304.345 4.450 30 40 DIEB CC(C)Oc1ccccc1/C=N/N=C(\S)Nc1ccccc1 5237173 OTFAUMDOQVUBGH-LDADJPATSA-N 313.426 4.206 30 40 DIEB N#Cc1ccccc1-c1ccccc1C(=O)NCc1ccccc1 10214142 GPJDJIHHMASOES-UHFFFAOYSA-N 312.372 4.155 30 40 DIEB N#CCc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12 22054504 PAPIVHGHEPOCNK-UHFFFAOYSA-N 302.164 4.374 30 40 DIEB in-vitro C[C@@H](C(=O)[C@@H](C#N)c1ccccn1)c1c(Cl)cccc1Cl 71892392 WMKQLFZFCXZRIP-MNOVXSKESA-N 319.191 4.368 30 40 DIEB C/C(=N\Nc1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1 4474900 PUUSUCIKMFPDJV-LICLKQGHSA-N 312.354 4.041 30 40 DIEB Cc1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]3CCCC[C@@H]32)cc1 4990581 NESBIDLAHABETR-HYVNUMGLSA-N 308.443 4.059 30 40 DIEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C)cc3)S2)cc1 5376287 QPVMMIGAOGQKAU-ATVHPVEESA-N 322.433 4.449 30 40 DIEB C=CCSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1 7006042 NKJOYOUZSUFPBT-AWEZNQCLSA-N 322.433 4.284 30 40 DIEB CC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 72238811 NZVYHBILPZFERW-JLHYYAGUSA-N 302.377 4.450 30 40 DIEB CCCCCCCCSC1=NS(=O)(=O)c2ccccc21 104161261 AMCIYOKWUQTWAO-UHFFFAOYSA-N 311.472 4.229 30 40 DIEB Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)c(Cl)c1 514038 IGNNGNCKXKIJLE-UHFFFAOYSA-N 316.813 4.323 30 40 DIEB Fc1ccc(N/N=C/c2ccccc2Br)c(F)c1 4919397 XDLHHMNRQMLXJU-CAOOACKPSA-N 311.129 4.173 30 40 DIEB CC[C@@H](C)c1ccccc1NC(=O)COc1ccccc1C#N 6618899 YEONFZVYXTXMII-CQSZACIVSA-N 308.381 4.089 30 40 DIEB Cc1n[nH]c2c1C1=C(C(=O)CC(C)(C)C1)[C@@H](c1ccccc1)N2 16265980 HPGMGOJUDBGPOW-QGZVFWFLSA-N 307.397 4.028 30 40 DIEB c1ccc(/C(=N\Nc2ccc3ccccc3n2)c2ccccn2)cc1 17127486 OMPFOEQSNRLYEL-NJNXFGOHSA-N 324.387 4.494 30 40 DIEB C=CCOc1cccc(NC(=S)N[C@@H](C)c2ccccc2)c1 63790948 LYWNGRQQVIOTNT-AWEZNQCLSA-N 312.438 4.299 30 40 DIEB CCCCCCCCNCc1ccc(OC)c(OC)c1OC 102561744 NLYGGLFLWMBMNL-UHFFFAOYSA-N 309.450 4.163 30 40 DIEB COc1ccc([C@@H](CC#N)[C@H](C#N)c2cccc(F)c2)cc1OC 133265 CKRWLHFLYBSRAA-IAGOWNOFSA-N 324.355 4.148 30 40 DIEB N#Cc1ccccc1CO/N=C/c1ccc(Cl)cc1Cl 3320121 AXGRWFVBSNAEQR-DJKKODMXSA-N 305.164 4.416 30 40 DIEB C=CCSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C 7005376 NSQRZOWIBVOJDM-UHFFFAOYSA-N 322.433 4.281 30 40 DIEB C/C(=N\Nc1nc(C)cs1)c1ccc(Br)cc1 12200755 MWHAWQTUJOGWEW-OQLLNIDSSA-N 310.220 4.050 30 40 DIEB C=CC(C)(C)c1c(O)c2c(c3ccc(=O)oc13)OC(C)(C)C=C2 33833081 FREXEHTVBRSRGJ-UHFFFAOYSA-N 312.365 4.146 30 40 DIEB biogenic,in-vitro COc1ccc(-c2cnc(SCC#N)n2-c2ccccc2)cc1 44085323 YVVJYYWGVTVWIZ-UHFFFAOYSA-N 321.405 4.164 30 40 DIEB Cc1c(/N=C/c2cccn2-c2ccccc2)cccc1C(=O)O 59302354 XLGCGHYZPUZTEQ-DEDYPNTBSA-N 304.349 4.235 30 40 DIEB C[C@H](CC(=O)Nc1ccc(C(C)(C)C#N)cc1)c1cccnc1 95397571 IHCFIDDVMAGGBF-CQSZACIVSA-N 307.397 4.015 30 40 DIEB COC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)cc2)c(C)c1 165225789 ZCXDFPAMFDFGJF-KGENOOAVSA-N 322.408 4.132 30 40 DIEB C(=N\Nc1ccc2ccccc2n1)\c1ccc(N2CCCC2)cc1 408852654 MLRCOVYXSKDHKZ-QNGOZBTKSA-N 316.408 4.281 30 40 DIEB C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1C 4176883 IDGPQMVIEZTKQS-VRXWPRPYSA-N 307.437 4.406 30 40 DIEB N#Cc1ccc(COC(=O)c2csc(-c3ccccc3)n2)cc1 7162031 PDOATKOEHOWKOK-UHFFFAOYSA-N 320.373 4.039 30 40 DIEB Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)c1ccc(O)cc1 7718077 NAFIGAKCVSELRA-CMDGGOBGSA-N 318.804 4.103 30 40 DIEB CC(C)c1ccc(-c2noc(COc3cccc(C#N)c3)n2)cc1 12806207 WXUYUNXKWVNHOK-UHFFFAOYSA-N 319.364 4.311 30 40 DIEB Cc1sc(NC(=O)c2ccc3ccccc3n2)c(C#N)c1C 13012160 BCZZQHWHXOVXGA-UHFFFAOYSA-N 307.378 4.037 30 40 DIEB Cc1ccc(OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1 32666269 RWOCNTMTHFQDMB-MOSHPQCFSA-N 321.420 4.254 30 40 DIEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1cc(OC)ccc1OC)C2 100261639 NPXCGKOTIVSUNS-YJYMSZOUSA-N 315.413 4.025 30 40 DIEB Cc1cc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])ccc1Cl 4276766 GTFZOHPAXLBUJK-VQHVLOKHSA-N 301.729 4.453 30 40 DIEB CC(C)CCOc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1 6375357 LKNBKVYTTABHFY-WOJGMQOQSA-N 318.808 4.001 30 40 DIEB C=CCOc1cccc(NC(=O)c2ccc(OCCC)cc2)c1 14783764 XWGBHISKBTVXRS-UHFFFAOYSA-N 311.381 4.293 30 40 DIEB c1ccc([C@@H]2C/C(=N/Nc3ccccn3)c3ccccc3O2)cc1 33369771 JDVKJLLKYVJLTM-WDUNQMNWSA-N 315.376 4.422 30 40 DIEB CCOc1ccccc1NCc1ncc(-c2ccc(C#N)cc2)o1 75147353 SPKOFPNRTDGHNP-UHFFFAOYSA-N 319.364 4.224 30 40 DIEB CC[C@H](C)C[C@@](C)(O)C#Cc1ccccc1OC(F)(F)F 95633907 PBSCRXSHMFUQOC-WFASDCNBSA-N 300.320 4.124 30 40 DIEB O=C1/C(=C\c2ccc(O)cc2)CCc2[nH]c3ccc(F)cc3c21 97029943 WNNRKVVINSMZLU-XFXZXTDPSA-N 307.324 4.225 30 40 DIEB C=CCOc1ccc(NC(=O)c2ccc(OC)c(Cl)c2)cc1 224156503 DNZGZQIRQGXDHC-UHFFFAOYSA-N 317.772 4.166 30 40 DIEB C=C[C@]1(C)C[C@@H]2CC[C@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)C2=CC1=O 252506806 VNOMXNULTAUIDL-XXEDRWDRSA-N 316.441 4.385 30 40 DIEB biogenic,in-vitro C[C@@H](Oc1ccc(/C=N\c2ccc3ccccc3c2)cc1)C(=O)O 408810741 JQOHFQKMKHGEBM-SFDYMUJDSA-N 319.360 4.442 30 40 DIEB O=C(/C(=C/c1ccccc1)CN1CCCCC1)c1ccccc1 4991038 UBMWIWOZOGGSGI-CAPFRKAQSA-N 305.421 4.439 30 40 DIEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)c(C)c1 53944001 LXOARVWBXJLACC-UHFFFAOYSA-N 318.376 4.225 30 40 DIEB Clc1ccc2nc(-c3ccco3)c(/N=C/c3ccncc3)n2c1 59596710 GRSHTSNCBWIKKS-KEBDBYFISA-N 322.755 4.393 30 40 DIEB C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc([N+](=O)[O-])cc1C 409353877 TZKUBUPRMSOWCA-PKNBQFBNSA-N 300.314 4.003 30 40 DIEB C/C(=N/OC(=O)CC(C)C)c1cc(-c2ccc(Cl)cc2)no1 5632795 CNTLQORAUXGBKE-WQRHYEAKSA-N 320.776 4.308 30 40 DIEB CC(C)Sc1ccc(C(=O)Nc2sccc2C#N)cc1 10253331 ZLZROSVFSCJRFO-UHFFFAOYSA-N 302.424 4.373 30 40 DIEB C=CCN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)SC1=S 16790534 GZQYAHZZBPVTSF-KAMYIIQDSA-N 317.479 4.371 30 40 DIEB CCOc1ccc(N/C(C)=C/C(=O)c2cccc(OC)c2)cc1 33646860 JYPABIQEMXHXGR-WYMLVPIESA-N 311.381 4.293 30 40 DIEB Cc1cc(N/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1Cl 44842848 ZOOPGNQXTGBKIJ-VOTSOKGWSA-N 315.756 4.186 30 40 DIEB C=C1C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@]1(O)C3 100056421 QFVOYBUQQBFCRH-ZPNQOMQUSA-N 318.457 4.155 30 40 DIEB NC(=O)c1c(/N=C\c2ccccc2Cl)sc2c1CCCC2 101412717 YUGLDVXXTRPLOK-OCKHKDLRSA-N 318.829 4.130 30 40 DIEB Oc1ccc(Cl)cc1/C=N/c1ccccc1N1CCCC1 569762 PFBQIRDGBYRKAP-XDHOZWIPSA-N 300.789 4.396 30 40 DIEB COc1ccc(/C=N/Nc2ccc3ccccc3c2)c(OC)c1 4064701 GFTLLFDCUWSPSP-DEDYPNTBSA-N 306.365 4.303 30 40 DIEB Oc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1 4922955 GAKKRBBXFRSTSG-RCCKNPSSSA-N 302.377 4.433 30 40 DIEB CCCOc1ccc(/C=N\N=C(/S)Nc2ccccc2)cc1 5333235 KRFWVMUMWYXBFX-AQTBWJFISA-N 313.426 4.207 30 40 DIEB COc1cccc(/C=C2\Cc3ccccc3C2=O)c1OC(F)F 6340292 WMTITXRZJDPGRV-JLHYYAGUSA-N 316.303 4.119 30 40 DIEB C=CCNc1nc(-c2ccc(Br)s2)cs1 7843400 IVOCSXGZTQCLGN-UHFFFAOYSA-N 301.234 4.232 30 40 DIEB C=C(C)[C@@H]1Cc2c(OC)cc(CCCCC)c(C(=O)O)c2O1 49180965 ZGQOYZAYPNQWHQ-AWEZNQCLSA-N 304.386 4.006 30 40 DIEB biogenic,in-vitro Clc1ccc(C/N=C/c2c(Cl)nc3sccn23)cc1 100334774 YSHBUXOWZURHDZ-LZYBPNLTSA-N 310.209 4.322 30 40 DIEB CC[C@H](NC(=S)Nc1ccc(CC#N)cc1)c1ccccc1C 225757077 OXIFKVPDSKQBDA-SFHVURJKSA-N 323.465 4.499 30 40 DIEB C(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCCCC1 1901895 ZVYIXFNFATYXNU-UHFFFAOYSA-N 314.452 4.091 30 40 DIEB N#CC(C#N)/N=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1 4334579 SOMJBPTVPYIDCS-QZQOTICOSA-N 306.169 4.224 30 40 DIEB CCOc1ccc(/C=N/Nc2ccccc2C(F)(F)F)c(O)c1 4933809 KHAMBCISEHMZHB-KEBDBYFISA-N 324.302 4.256 30 40 DIEB O=[N+]([O-])c1cccc(/C=N/Nc2ccccc2C(F)(F)F)c1 5163450 JCUYHRXHBBDELY-GIJQJNRQSA-N 309.247 4.060 30 40 DIEB Oc1ccc(Br)cc1/C=N/c1cc(F)ccc1F 5287438 NYGZHXIFHDGETP-REZTVBANSA-N 312.113 4.184 30 40 DIEB N#Cc1ccc(COC(=O)C2(c3ccccc3F)CCCC2)cc1 5505890 GJZGGAWVFZTXCX-UHFFFAOYSA-N 323.367 4.253 30 40 DIEB O=C1c2ccccc2SC[C@@]12O[C@@H]2c1ccc(Cl)cc1 5663331 VYVHONMJLUAOAQ-HZPDHXFCSA-N 302.782 4.139 30 40 DIEB CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1ccccc1C#N 12987070 CQEAIPWGOHUEFR-OZSKJFCKSA-N 322.433 4.169 30 40 DIEB CCCCCCC[C@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 2026668 VADYAQMHULVEOU-SJORKVTESA-N 314.429 4.168 30 40 DIEB C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 4081584 JRNSSSJKIGAFCT-YDSAWKJFSA-N 302.458 4.125 30 40 DIEB biogenic,in-man CCc1ccc(-c2csc(N/N=C/c3cccnc3)n2)cc1 28465452 MQTFYPZUOUXXNU-YBFXNURJSA-N 308.410 4.214 30 40 DIEB Fc1cccc(Cl)c1/C=N/Nc1nc2c(s1)CCCC2 31854621 CYOJEBCVSLOTNE-CAOOACKPSA-N 309.797 4.260 30 40 DIEB C=CCOc1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1 225037398 IGNOQAPZYYDNDB-UHFFFAOYSA-N 317.772 4.166 30 40 DIEB N=C1S/C(=C\C=C\c2ccccc2)C(=O)[C@@H]1c1nccs1 33643888 XEBISKQHWKRGRM-HZVLEIADSA-N 312.419 4.117 30 40 DIEB CC(C)[C@@H](CNC(=O)CCc1ccc(C#N)cc1)c1ccccc1 36391291 QQCYDKQVWBQMKW-HXUWFJFHSA-N 320.436 4.047 30 40 DIEB CSc1nc(Cl)c(C#N)c(Nc2ccc(Cl)cc2)n1 166802 NJFXQCSEZWZQJZ-UHFFFAOYSA-N 311.197 4.121 30 40 DIEB CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1 13110437 VXKKMMKQCRPJRL-XDHOZWIPSA-N 306.321 4.018 30 40 DIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccccc1F 20672520 OZEVNJYUKTWYSS-GOSISDBHSA-N 321.355 4.053 30 40 DIEB N#Cc1cccc(CN2CC[C@H](c3nc4ccccc4s3)C2)c1 49168918 PNLDYHAKWSLQLI-INIZCTEOSA-N 319.433 4.157 30 40 DIEB biogenic,in-vitro C=CCOc1cccc(NC(=S)NC2(C)CCCCC2)c1 225868904 GBWBZBWPBKDFFK-UHFFFAOYSA-N 304.459 4.261 30 40 DIEB Cc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 35669 IJIRIWOSMMDIRC-LBPRGKRZSA-N 310.422 4.305 30 40 DIEB COc1ccc(Nc2oc(-c3ccc(C)cc3)nc2C#N)cc1 193769 WSOFAYWFJZPLCW-UHFFFAOYSA-N 305.337 4.274 30 40 DIEB Cc1cc(O)c(/C=N/c2ccc3c(c2)OCCO3)c(C)c1Cl 224075 XTKZXMMIPLFQDZ-DJKKODMXSA-N 317.772 4.184 30 40 DIEB N#CC(C#N)[C@@H](CC(=O)c1cccs1)c1ccccc1Cl 1262457 YBTFOYKMPSDHEN-CYBMUJFWSA-N 314.797 4.421 30 40 DIEB N#CCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N 4954123 WVEZCEVLMDNQHA-UHFFFAOYSA-N 319.311 4.255 30 40 DIEB C/C(N[C@@H]1CCC[C@H]1Cc1ccco1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 5638428 OUDJFFXQVMRUTG-NJUYANCESA-N 313.441 4.099 30 40 DIEB biogenic O=C(/C=C/c1cccc(O)c1)c1ccc(N2CCCC2)c(F)c1 7586549 FCYWVCONMHEJJG-RMKNXTFCSA-N 311.356 4.028 30 40 DIEB O=C1/C(=C\c2csc(-c3ccco3)n2)CCc2cc(O)ccc21 98055740 UQHPOZXHVMJARS-WQLSENKSSA-N 323.373 4.321 30 40 DIEB CCCCCCCCNC(=O)CSc1nc2ccccc2[nH]1 100950372 YHRCVHSJEQSGEY-UHFFFAOYSA-N 319.474 4.132 30 40 DIEB CCCCOc1c(N)cc(C#N)n1Cc1cccc2ccccc12 225874560 PYRUMIRAMQPKMR-UHFFFAOYSA-N 319.408 4.322 30 40 DIEB CC(C)(C)c1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 345209 DKAWSFZJBGSFOS-VCHYOVAHSA-N 314.341 4.054 30 40 DIEB CO/N=C(/c1ccc(OC)cc1)c1ccc(OCC(C)C)cc1 5498013 LCVCJIIHDXVBQU-VXPUYCOJSA-N 313.397 4.129 30 40 DIEB N#Cc1ccc(OCc2ccc(F)cc2)c(Br)c1 11800213 PWBQVISMUSQOJF-UHFFFAOYSA-N 306.134 4.039 30 40 DIEB Cn1ccnc1SCc1ccc(-c2ccccc2C#N)cc1 12541473 XBRDKTVDMCLABC-UHFFFAOYSA-N 305.406 4.251 30 40 DIEB N#CCC(=O)Nc1ccc(Oc2cccc3ccccc23)cc1 226306813 YAFZPMSAKIERAL-UHFFFAOYSA-N 302.333 4.484 30 40 DIEB COc1cc2c(cc1/C=N\c1cc(Cl)ccc1C)OCO2 409075819 YGIYEQFGYLYQLD-LSCVHKIXSA-N 303.745 4.136 30 40 DIEB FC(F)(F)c1ccc(N/N=C/c2c[nH]c3ccccc23)nc1 4151312 MVFCMKCAEXZJGR-ODCIPOBUSA-N 304.275 4.028 30 40 DIEB C=CCn1c(SC[C@@H]2CCCCO2)nnc1C1CCCCC1 7985809 WJLHUHSMCGTTBI-HNNXBMFYSA-N 321.490 4.173 30 40 DIEB C=C(C)COc1cccc(C(=O)NCc2ccccc2Cl)c1 8570632 DGJKUDQPGJTNGX-UHFFFAOYSA-N 315.800 4.225 30 40 DIEB CC[C@H](C)NC(=O)c1ccccc1Sc1ccccc1C#N 36750449 FWXVVKGZWQVMLR-ZDUSSCGKSA-N 310.422 4.238 30 40 DIEB Cc1ccc(Cl)cc1N/C=C/C(=O)c1ccc2c(c1)OCO2 44842749 VKVFVSVYHZLNBG-VOTSOKGWSA-N 315.756 4.186 30 40 DIEB OC1=NC(=N\c2cccc(Cl)c2)/C(=C\c2cccnc2)S1 95475736 QOWGJTHJPHGGCV-NTUHNPAUSA-N 315.785 4.467 30 40 DIEB O=C(/C=C\c1c(F)cccc1Cl)c1cccc([N+](=O)[O-])c1 211721167 ITIXXMYVCCLWRS-FPLPWBNLSA-N 305.692 4.283 30 40 DIEB C[C@H](CCc1ccccc1)NC(=S)Nc1ccc(CC#N)cc1 225513354 WOHSSGGUDMOGHU-OAHLLOKOSA-N 323.465 4.060 30 40 DIEB O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)[C@@H]1CC=CCC1 255187933 HSONRAHAWFBKLD-GFCCVEGCSA-N 316.397 4.089 30 40 DIEB C=C(C)COc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O 12859623 KJUVPEPUWIPURF-GRSHGNNSSA-N 322.360 4.266 30 40 DIEB biogenic Cc1c(F)cccc1/N=C/c1cc(Br)ccc1O 44835910 IBCFCIGPQVFKMJ-CAOOACKPSA-N 308.150 4.353 30 40 DIEB N#CCC[C@H](C#N)CSc1nccn1-c1cccc(Cl)c1 66400874 FNBPOXUJJYHIFC-GFCCVEGCSA-N 316.817 4.061 30 40 DIEB CC(=O)c1sc(N/N=C2\C[C@@H]3C[C@@H]2[C@H](C)C3(C)C)nc1C 100400404 BDAWXLVCNJCAEV-JFMLJXKCSA-N 305.447 4.124 30 40 DIEB Cc1ccc(/N=C\c2ccc(O[C@@H](C)C(=O)O)cc2)cc1Cl 408859946 VZJNYASBNGDDRA-ZTPSMGMTSA-N 317.772 4.251 30 40 DIEB CCn1nc(C)c(/N=C/c2ccc(Br)cc2)c1C 1093697 XQNIGZWEUXNALB-CXUHLZMHSA-N 306.207 4.033 30 40 DIEB C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3C(C)(C)CCC[C@@]3(CO)[C@H]2CC1 8652733 LLFMTZAPZGDWMG-VDWQKOAOSA-N 304.474 4.085 30 40 DIEB C[C@@]1(/[N+]([O-])=C/c2ccc(Cl)cc2Cl)CCCC/C1=N\O 13785793 LYPKRGJRZPELCO-XQYQPHRJSA-N 315.200 4.086 30 40 DIEB Cc1cc2occ(CC(=O)Oc3ccc(C#N)cc3)c2cc1C 14469112 GGECFCAHFMUJIJ-UHFFFAOYSA-N 305.333 4.069 30 40 DIEB CC(=O)c1sc(N/N=C\c2ccc(C(C)(C)C)cc2)nc1C 31833905 ZRXFYPBABCRSCU-ZDLGFXPLSA-N 315.442 4.398 30 40 DIEB COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(C#N)c1 3395205 HPFBTRQFBSCNLA-UHFFFAOYSA-N 308.381 4.117 30 40 DIEB COc1ccc(Nc2nc3ccc(C)cc3cc2C#N)c(OC)c1 4125386 IGWNLPUDHDIQLV-UHFFFAOYSA-N 319.364 4.176 30 40 DIEB COc1cccc2cc(C(=O)/C=C/c3ccc(C#N)cc3)oc12 7716056 FPVSMPHRCKRWQF-MDZDMXLPSA-N 303.317 4.209 30 40 DIEB CSc1nc(-c2ccccc2)c(C#N)c(N2CCCCCC2)n1 8844199 BBCZQSHJBQSVOE-UHFFFAOYSA-N 324.453 4.118 30 40 DIEB N#CCCSc1ccccc1Nc1ncnc2sccc12 95944771 KOCUEPXYMCBQNK-UHFFFAOYSA-N 312.423 4.441 30 40 DIEB Oc1ccccc1OCCCC(F)(F)C(F)(F)C(F)(F)F 1565662269 LXFRGYJNXAGUTB-UHFFFAOYSA-N 320.204 4.384 30 40 DIEB Oc1ccc2ccccc2c1/C=N/Nc1nc2ccccc2o1 4746678 TYARRTRIOQLGGW-YBFXNURJSA-N 303.321 4.133 30 40 DIEB Cc1cccc(/N=C2\NC(=O)S\C2=C/c2ccccc2O)c1 32597684 ZQCFABDFVYHTIH-GDNBJRDFSA-N 310.378 4.228 30 40 DIEB C/C(CC12CC3CC(CC(C3)C1)C2)=N\Nc1oc(C)nc1C#N 84271615 VLUJYHRMDHHGHW-SRZZPIQSSA-N 312.417 4.249 30 40 DIEB CCCCCCCCOC(=O)O[C@@H](C)C(=O)OCCCC 100313432 KESYLYOVDLLVCB-AWEZNQCLSA-N 302.411 4.232 30 40 DIEB CC[C@H](NC(=S)Nc1ccc(CC#N)cc1)c1ccc(C)cc1 225483125 XITPWELRJNYLQP-SFHVURJKSA-N 323.465 4.499 30 40 DIEB N#Cc1c(N)nc(SCc2ccccc2)nc1C1CCCCC1 225894983 XMLLDWQAYWGKHM-UHFFFAOYSA-N 324.453 4.270 30 40 DIEB O=C1/C(=C/c2ccc3c(c2)CCC3)Cc2cc3c(cc21)CCC3 1645335 POGGKAOBPMQTJO-KEBDBYFISA-N 300.401 4.486 30 40 DIEB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC#N)cc12 2285497 CTJMMSFRHCGSMX-UHFFFAOYSA-N 321.332 4.179 30 40 DIEB biogenic C[C@H](NCc1cccc(C#N)c1)c1cccc(C(F)(F)F)c1 11035866 MNLAQDCDJFHWIV-LBPRGKRZSA-N 304.315 4.428 30 40 DIEB C#CCOC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1 226257939 QXQMABREAYRIMS-VQHVLOKHSA-N 321.159 4.443 30 40 DIEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3ccccc3c2)c1O 2756656 QJAGZYYJANPSGG-YBFXNURJSA-N 322.320 4.213 30 40 DIEB O=C(/C=C/c1c(F)cccc1Cl)c1cccc([N+](=O)[O-])c1 7740449 ITIXXMYVCCLWRS-BQYQJAHWSA-N 305.692 4.283 30 40 DIEB Cc1cc(C)c(C)c(SCC(=O)N[C@@](C)(C#N)C(C)C)c1C 10560543 XSNZKUWBILPJFX-SFHVURJKSA-N 318.486 4.067 30 40 DIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1sccc1C 20672535 GBZWMWCSOPBCMK-MRXNPFEDSA-N 323.421 4.284 30 40 DIEB COc1ccccc1CN/N=C/c1ccc(-c2ccc(F)cc2)o1 20761796 XFHVLCXZMSGKOA-LPYMAVHISA-N 324.355 4.218 30 40 DIEB Cc1ccc(C)c(CO/N=C/c2ccccc2OC(F)F)c1 60386288 CATSPXLGWLAQGD-KEBDBYFISA-N 305.324 4.456 30 40 DIEB COC(=O)c1ccc(/C=C2/CCc3c(C)cc(C)cc3C2=O)cc1 96767072 IZWOSSORTJMCMW-ATVHPVEESA-N 320.388 4.303 30 40 DIEB CCCCCCCc1nnc(NC(=O)Cc2ccccc2)s1 100535297 ABVRYLYBAIIBMP-UHFFFAOYSA-N 317.458 4.232 30 40 DIEB C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(C)O)[C@@H]21 118927500 XPQMZKUPBXMJTQ-GDOJDBDTSA-N 314.469 4.291 30 40 DIEB Cc1cc(C(=O)O)ccc1/N=C/c1ccc(N2CCCC2)cc1 559005 RLYBSYYMKRNXEO-DEDYPNTBSA-N 308.381 4.044 30 40 DIEB O=C(/C=C/c1ccc(Br)s1)c1ccc(O)cc1 5128163 VHZFMRLKWJHKBW-FNORWQNLSA-N 309.184 4.112 30 40 DIEB Nc1cc(Cl)c(Cl)cc1/N=C/c1ccccc1[N+](=O)[O-] 16930453 SAECVQAIPLRJPK-REZTVBANSA-N 310.140 4.234 30 40 DIEB Cc1ccc(C(=O)/C=C/c2csc(-c3ncccn3)n2)cc1C 48332358 FVJUBPAYBUIHJY-VOTSOKGWSA-N 321.405 4.113 30 40 DIEB C/C(=N\c1cc([N+](=O)[O-])ccc1C)C1=C(O)c2ccccc2C1=O 100855218 VRMIGCAJVUQQEP-YBFXNURJSA-N 322.320 4.161 30 40 DIEB COc1ccc(/C=N\c2cccc(C(F)(F)F)c2)cc1OC 104226963 GZTBLNPAZHPNBG-JMIUGGIZSA-N 309.287 4.473 30 40 DIEB C=CCc1cc(/C=N/c2cccc(C(C)=O)c2)cc(OCC)c1O 59679088 TXJMJVHMKLHXAF-FYJGNVAPSA-N 323.392 4.473 30 40 DIEB CCCCCCCC(=O)Nc1cc(C(=O)N(C)C)ccc1Cl 102797317 JGZUIYDPCYDEMH-UHFFFAOYSA-N 324.852 4.341 30 40 DIEB Cc1ccccc1/N=C\c1ccccc1I 408552397 SUTWNWBLEWMJCS-YBEGLDIGSA-N 321.161 4.350 30 40 DIEB COc1ccc(N/N=C/c2cc(Cl)cc(Cl)c2O)cc1 5513758 IWGQXGIYYIUCTB-CAOOACKPSA-N 311.168 4.154 30 40 DIEB COc1ccc(/C=C2/CSc3ccc(F)cc3C2=O)cc1 12369209 UJXZCHUIGOGYDK-WQLSENKSSA-N 300.354 4.206 30 40 DIEB N#Cc1ccc(C(=O)Nc2cc(Cl)cc3cccnc23)cc1 12528650 PWSFPLLQJPVFND-UHFFFAOYSA-N 307.740 4.012 30 40 DIEB COc1ccc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1 31771991 OXICXSMQRNQGJC-UHFFFAOYSA-N 315.376 4.187 30 40 DIEB CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)O 59206873 VACHUYIREGFMSP-DLBZAZTESA-N 316.482 4.274 30 40 DIEB in-vitro N#CCC[C@@H]1[C@H](C#N)[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl 102950571 OLOUVKVPMPHARG-GUHGHRINSA-N 310.011 4.108 30 40 DIEB C#CCOC(=O)c1ccc(OCc2ccc(C)cc2)c(Cl)c1 216813074 ROYIGABHXBUDPN-UHFFFAOYSA-N 314.768 4.017 30 40 DIEB C=C1C[C@]2(CC)[C@H](O)CC[C@@H]2[C@@H]2CCC3=CC(=O)CC[C@H]3[C@H]12 256513163 YDNGALYODUITSZ-FZWBFHRNSA-N 300.442 4.045 30 40 DIEB C#CCOc1ccc(CNc2ccc(Br)cc2)cc1 2140660 DDPGOXYEPINKRF-UHFFFAOYSA-N 316.198 4.073 30 40 DIEB CCN(CC)CCOc1ccc(C(=O)/C=C\c2ccccc2)cc1 4683496 LZBQTJUASOHOGJ-GDNBJRDFSA-N 323.436 4.303 30 40 DIEB O=C1c2ccccc2SC[C@]12O[C@@H]2c1ccc(Cl)cc1 5663328 VYVHONMJLUAOAQ-CVEARBPZSA-N 302.782 4.139 30 40 DIEB CCc1oc2ccccc2c1CN(C)C(=O)c1ccc(C#N)cc1 12975015 DWPKSVSDCLGZFT-UHFFFAOYSA-N 318.376 4.139 30 40 DIEB Cc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])c(C)n1CC(C)C 14165368 ATPICXSTTBQGFF-VCHYOVAHSA-N 314.389 4.115 30 40 DIEB C=CCOc1ccc(CN[C@@H](C)c2ccncc2)cc1Cl 66969822 DOQLXPRYDUAVOZ-ZDUSSCGKSA-N 302.805 4.151 30 40 DIEB C#CC(C)(C)NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 408907509 PQHIRBWDYPCJQC-SAPNQHFASA-N 323.823 4.409 30 40 DIEB N#Cc1c(-c2cccs2)cc(-c2cccs2)c(C#N)c1N 164274 PLTVULDXHIOXLK-UHFFFAOYSA-N 307.403 4.469 30 40 DIEB Cc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1 2155069 VPHUCLNVLXBYEP-UHFFFAOYSA-N 300.361 4.197 30 40 DIEB CCN(CC)/C(=N/c1ccccc1)NCc1ccc(Cl)cc1 5470360 XWZGDRBISLQWQG-UHFFFAOYSA-N 315.848 4.459 30 40 DIEB C[C@@H](Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(C#N)c1 7224400 HAETWBQLDMEHFW-CQSZACIVSA-N 321.424 4.295 30 40 DIEB C=C(C)CSc1nc(N2CCCC2)c2c(c1C#N)CCCC2 20573104 JKUMYMMRXAFFIB-UHFFFAOYSA-N 313.470 4.100 30 40 DIEB Cc1sc(N/N=C\c2cccc(O)c2)nc1-c1ccccc1 33378263 ZQQQXHRRHIICQJ-WQRHYEAKSA-N 309.394 4.270 30 40 DIEB C=C[C@@](C)(O)C[C@H](O)/C=C(\C)C[C@H](O)/C=C(\C)CCC=C(C)C 34425326 ORFNMFQBYRQSRP-HBXCQNPFSA-N 322.489 4.064 30 40 DIEB biogenic,in-vitro COc1cccc(/C=C\C(=O)c2cccs2)c1OC(F)F 97992987 XFFUZDPHIPTOIJ-FPLPWBNLSA-N 310.321 4.254 30 40 DIEB COc1ccc(Br)cc1/C=N/c1ccccc1F 361284 KRSJCRUKJNCRSP-RQZCQDPDSA-N 308.150 4.347 30 40 DIEB COc1ccc(/C=C/C(=O)c2cc3cccc(OC)c3o2)cc1 7716028 FESWWSBNFLPPLT-DHZHZOJOSA-N 308.333 4.346 30 40 DIEB N/N=C(/c1ccccc1)[C@@H](Nc1ccccc1)c1ccccc1 8627814 GENRSUNZVRLXIE-OBOGJDLMSA-N 301.393 4.203 30 40 DIEB COc1ccc(C(=O)/C=C/Nc2c(C)cccc2C)cc1OC 32194256 NIISSRNRCJYTQH-ZHACJKMWSA-N 311.381 4.129 30 40 DIEB O=C1CCCC2=C1[C@@H](c1ccccc1)n1c(nc3ccccc31)N2 536874 JEOHNQZNTWELTO-LJQANCHMSA-N 315.376 4.058 30 40 DIEB CC(C)C/N=C(\S)N/N=C/C=C\c1ccc(C(C)C)cc1 5452692 OKAWYZIGZBDSGT-XMUQSSQMSA-N 303.475 4.340 30 40 DIEB C[C@H](C(=O)[C@H](C#N)c1ccccn1)c1c(Cl)cccc1Cl 71892394 WMKQLFZFCXZRIP-WDEREUQCSA-N 319.191 4.368 30 40 DIEB Cc1ccc(SCC(=O)N(CCC#N)c2ccccc2)c(C)c1 2627751 DASOHFBBBUKQSM-UHFFFAOYSA-N 324.449 4.342 30 40 DIEB N#Cc1c(NC(=O)c2cccc(Cl)c2)sc2c1CCC2 4031683 WIWNYKLZOKGABE-UHFFFAOYSA-N 302.786 4.014 30 40 DIEB CC(C)CNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2 5453255 RTDHWKJAGOYMIA-UHFFFAOYSA-N 318.424 4.306 30 40 DIEB COc1ccc(C/N=C(/S)Nc2cc(C)ccc2C)cc1 13479248 RDYSORSIDQKYNP-UHFFFAOYSA-N 300.427 4.210 30 40 DIEB N#Cc1ccccc1NC(=O)Nc1ccccc1C(F)(F)F 20514516 BSSYNRCYZVMVBE-UHFFFAOYSA-N 305.259 4.221 30 40 DIEB COc1ccc(Cl)c(/C=N/Nc2ccc(Cl)cc2)c1O 36612585 DOTRGAMBQSZSAA-CAOOACKPSA-N 311.168 4.154 30 40 DIEB O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc(Cl)cc2Cl)c1 83328016 KXCWXFMRPXZNMY-APSNUPSMSA-N 311.124 4.358 30 40 DIEB CCCC/N=C1\S/C(=C\c2ccco2)C(=O)N1CCCC 109597115 BBWJGGGYHAYHNA-LEGDJLHISA-N 306.431 4.152 30 40 DIEB N#C[C@H]1CCC[C@@H](Nc2ccccc2OCc2cscn2)C1 225577170 PPXINNCFLHJRBP-UONOGXRCSA-N 313.426 4.216 30 40 DIEB Cc1cccc(-n2c(C)nnc2SCc2cccc(C#N)c2)c1 5357749 ZHYZAFCWCHXEMC-UHFFFAOYSA-N 320.421 4.048 30 40 DIEB Cc1nc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cs1 7437960 RHJARDXCZSNBIZ-UHFFFAOYSA-N 319.389 4.243 30 40 DIEB CCn1cc(/C=N/NCc2ccccc2Cl)c2ccccc21 8811533 HZIIWZGYVFFLIU-CIAFOILYSA-N 311.816 4.438 30 40 DIEB C=CCc1cc(C(=O)N[C@@H](CC)c2ccccc2)ccc1OC 20458145 XFTJBCKTPMMWEK-SFHVURJKSA-N 309.409 4.305 30 40 DIEB CCOC(=O)c1cccc(N/C(C)=C/C(=O)c2ccccc2)c1 32100283 IJOYCGFKVRTQHV-WYMLVPIESA-N 309.365 4.062 30 40 DIEB CCCCCC(=O)[C@@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 58313182 AGWDCCDPQZIKTM-OAHLLOKOSA-N 323.421 4.438 30 40 DIEB Cc1oc(-c2ccco2)nc1CN(CCC#N)CC(C)(C)C 71897243 LGBDCRFZLSUBIW-UHFFFAOYSA-N 301.390 4.005 30 40 DIEB CCc1nc([C@H](C#N)C(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)sc1C 83817769 RHEQCTJKURKBGQ-VNHYZAJKSA-N 316.470 4.429 30 40 DIEB C=CCOC(=O)c1ccc(-c2ccc(C)cc2Br)o1 216738153 GQNNPFRNFRAMCP-UHFFFAOYSA-N 321.170 4.360 30 40 DIEB C=CCOc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1Cl 409115799 KSFAAHMHTWROFX-UVTDQMKNSA-N 311.768 4.398 30 40 DIEB C=CCOc1ccc(C(=S)N2CCC(C)CC2)cc1Cl 6655133 ZXOKTKXVERLISI-UHFFFAOYSA-N 309.862 4.312 30 40 DIEB Cc1ccc(-c2cc(C(=O)Oc3ccc(C#N)cc3)no2)cc1C 8586511 XTHKHLJCYJCAQO-UHFFFAOYSA-N 318.332 4.049 30 40 DIEB N#Cc1ccc(CN(Cc2ccccc2)Cc2ccco2)cc1 15482893 AWHYFPZATARDIQ-UHFFFAOYSA-N 302.377 4.354 30 40 DIEB CCCCCC(=C/c1ccccc1)/C=N/Nc1nc(=O)cc(C)[nH]1 17379129 PJLHLMWDNLVTGO-XDJAMHPTSA-N 324.428 4.140 30 40 DIEB COC(=O)c1ccccc1/N=C/c1c(C)n(C)c2ccccc12 59247915 QEIJSPRPUIQUFX-UDWIEESQSA-N 306.365 4.024 30 40 DIEB N#Cc1ccc(Oc2ccc(C(=O)c3ccc(O)cc3)cc2)cc1 3123747 CIXXAYFSFFNRGC-UHFFFAOYSA-N 315.328 4.287 30 40 DIEB CCOc1ccc(/C=C/C(=O)c2c(C)nc3c(C)cccn23)cc1 4170184 LEGMWDFIMUDMKQ-FMIVXFBMSA-N 320.392 4.246 30 40 DIEB CCOc1ccc(-n2c(S[C@@H](C)C#N)nc3ccccc32)cc1 4253556 RKYFUHUNECFCJV-ZDUSSCGKSA-N 323.421 4.428 30 40 DIEB Fc1c(F)c(F)c(SC#Cc2ccccc2)c(F)c1F 5601007 JTJQXTWUGKHRCR-UHFFFAOYSA-N 300.251 4.483 30 40 DIEB Cc1ccc(-n2cccc2/C=N/OCc2ccccc2C#N)cc1 408593697 CNYNXZKVQFSOIW-HYARGMPZSA-N 315.376 4.208 30 40 DIEB CCOc1ccc(Cl)cc1/C=N/c1cccc(C(=O)O)c1 409096677 KWHFWFQXEDAOLL-VCHYOVAHSA-N 303.745 4.188 30 40 DIEB CCc1cccc[n+]1CC(=O)c1ccc(-c2ccccc2)cc1 1559954 INMGAJWUTKWXTH-UHFFFAOYSA-N 302.397 4.086 30 40 DIEB C=C(C)Cn1c([C@H](C)NC(=O)c2ccccc2)nc2ccccc21 2721392 GWASTGMBCCIIOV-HNNXBMFYSA-N 319.408 4.103 30 40 DIEB C=C1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)C[C@H]1O 4921384 CSAYBUZKHPFVBW-YRWKUUEZSA-N 318.501 4.307 30 40 DIEB N#CCCCCCOc1cc(F)c(Br)cc1F 95734214 IPLCOFBHPKLUQI-UHFFFAOYSA-N 304.134 4.190 30 40 DIEB FC(F)C(F)(F)C(F)(F)C(F)(F)COc1ccccc1 137683621 JLJCFBMSYBDXTR-UHFFFAOYSA-N 308.168 4.236 30 40 DIEB N#Cc1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1 5456954 GYZGHJMGNJZDMT-UHFFFAOYSA-N 316.813 4.333 30 40 DIEB COc1ccc(C(=O)/C=C/c2cc(Br)cs2)cc1 13135329 HGPARDGIYRBIFH-VOTSOKGWSA-N 323.211 4.415 30 40 DIEB CC1=C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1 17044806 LZHZZWDJQVOHNC-LFIBNONCSA-N 318.333 4.037 30 40 DIEB CC1=C(Cl)C(=O)C(C(C)C)=C/C1=N\C(=O)c1ccc(C)cc1 26787192 HVARNDFEYIXJRB-HMMYKYKNSA-N 315.800 4.254 30 40 DIEB CC/C(=N/NC(=S)Nc1cccc(C)c1C)c1ccccc1 33699872 ZMZIQAAUXWWIND-SILNSSARSA-N 311.454 4.404 30 40 DIEB COc1ccc(OC)c(/N=C\c2ccc3ccccc3c2O)c1 100248587 RHRNGZGEKILBGA-NDENLUEZSA-N 307.349 4.313 30 40 DIEB O=C1C/C(=N/Nc2nc(-c3ccccc3)cs2)c2ccccc21 101392884 FMTRVOUWSSNUPE-HKWRFOASSA-N 319.389 4.213 30 40 DIEB C[C@@H]1/C(=N\O)C[C@@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1 104300573 DEOWNWVIOCEVCD-UQVDKHRXSA-N 309.369 4.322 30 40 DIEB CCCCCCCC[C@@H]1O[C@H]1[C@H](O)CCCCCCC(=O)O 200064558 GQEOLYBERRZZCE-RYRKJORJSA-N 314.466 4.291 30 40 DIEB biogenic,in-vitro Cc1oc(-c2ccccc2)nc1CSc1cc(C#N)ccn1 390834215 UTEXQYZQAOOFHK-UHFFFAOYSA-N 307.378 4.209 30 40 DIEB O=C(/C=C/Sc1ccccn1)c1ccc(Br)cc1 174396 SAYIQTCKHKPWJV-CSKARUKUSA-N 320.211 4.333 30 40 DIEB COc1ccc(C(=O)/C=C/Nc2cc(OC)ccc2Cl)cc1 16216103 ZEVRKIXAWSNRHS-MDZDMXLPSA-N 317.772 4.166 30 40 DIEB CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N=[N+]=[N-] 16942287 WZUPLJLQJKETBT-UHFFFAOYSA-N 310.235 4.372 30 40 DIEB CCOc1ccc([C@H]2CCCN2Cc2ccc(C#N)cc2F)cc1 57446883 GHBNROZCFAORAW-HXUWFJFHSA-N 324.399 4.433 30 40 DIEB O=C1CN(Cc2ccccc2)/C(=N\c2cccc(Cl)c2)S1 100609017 XIZOOHOIMMFLHI-FBMGVBCBSA-N 316.813 4.103 30 40 DIEB CC[C@@H](C)Nc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2 5453482 FCKWBGAAFQBCQQ-CYBMUJFWSA-N 318.424 4.448 30 40 DIEB O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2s1 7335835 CDZYGHCPPONVDI-CMDGGOBGSA-N 310.334 4.101 30 40 DIEB CCN1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 20115477 FDEDPDNSNLGYJX-IWGRKNQJSA-N 303.405 4.058 30 40 DIEB OC(CCC(F)(F)F)=Nc1csc(-c2ccncc2)n1 330032605 PQYHRQCLNXJVHY-UHFFFAOYSA-N 301.293 4.136 30 40 DIEB CCCCOc1ccccc1/C=C1/C(=O)ON=C1c1ccccc1 2202045 RQXGQZLKLABICG-SAPNQHFASA-N 321.376 4.210 30 40 DIEB CCC/C=C(/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC 8648291 XLEDIUKLRZIKQG-FDCMAIFOSA-N 306.322 4.037 30 40 DIEB COc1ccc(/N=C/c2cc(Br)ccc2O)cc1F 44011484 MCIDZPFBPCTTND-CAOOACKPSA-N 324.149 4.053 30 40 DIEB C=CCSc1nnc(COc2ccc(Cl)cc2Cl)o1 78431587 NYUDAZADUPGONV-UHFFFAOYSA-N 317.197 4.234 30 40 DIEB CCc1cnccc1C(=O)/C=C/c1ccc(Br)cc1 89289681 JQSOCWQFZUIJJM-VMPITWQZSA-N 316.198 4.303 30 40 DIEB CC(=O)Nc1ccc(/N=C\c2ccc3ccccc3c2O)cc1 100248573 BCODDLVNFWRPHK-NDENLUEZSA-N 304.349 4.254 30 40 DIEB O=C(Nc1nccs1)c1ccccc1/N=C/c1ccccc1 101960543 HTSNQNUYEJFXKJ-XDHOZWIPSA-N 307.378 4.146 30 40 DIEB N#Cc1cc(N)c(Oc2ccccc2)n1Cc1ccc(Cl)cc1 225878892 NIBJARMXRZTCET-UHFFFAOYSA-N 323.783 4.436 30 40 DIEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC(=O)c1cccnc1Cl)C2 157891 LEHSMHHXKJBPFH-GHYCVASYSA-N 306.793 4.094 30 40 DIEB C=CCn1c(SCCC)nc2sc3c(c2c1=O)CCCC3 2081356 MVIUPZUJQNCCLO-UHFFFAOYSA-N 320.483 4.025 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 3881794 GCKMFJBGXUYNAG-MPRNQXESSA-N 302.458 4.269 30 40 DIEB biogenic,in-vitro Cc1ccc(-n2c(C)nnc2SCc2ccccc2C#N)cc1 4354828 JLMCHIRXHRIRLN-UHFFFAOYSA-N 320.421 4.048 30 40 DIEB O=C(/C=C/c1ccc(O)cc1)c1cccc(Br)c1 13140772 HCOYYQITSQKTAK-RMKNXTFCSA-N 303.155 4.051 30 40 DIEB C=CCNC(=O)[C@H](C)SC(c1ccccc1)c1ccccc1 69449682 HCZNHUQZJBPNQE-HNNXBMFYSA-N 311.450 4.200 30 40 DIEB Cc1ccc(-c2ccc(/C=N/c3ccc(O)cc3)o2)cc1C(=O)O 408850315 LEQNPIUDHTZYQV-RGVLZGJSSA-N 321.332 4.409 30 40 DIEB Cc1ccc(/N=C\c2c(C)n(C)c3ccccc23)c([N+](=O)[O-])c1 408854176 ZBVHXYDKQVYPIP-ODLFYWEKSA-N 307.353 4.454 30 40 DIEB Cc1cc(/C=N\c2ccc(N(C)C)cc2)c(C)n1-c1ccccn1 409232571 RHUXSHCXBBWSEX-HMAPJEAMSA-N 318.424 4.306 30 40 DIEB CC1(C)CC(=O)C(=CNc2ccc(Cl)c(Cl)c2)C(=O)C1 265736 YADREPSQOSQLCH-UHFFFAOYSA-N 312.196 4.247 30 40 DIEB Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1Br 342462 WQGSORHECHPUCQ-CXUHLZMHSA-N 319.158 4.416 30 40 DIEB CCc1cccc(CC)c1NC1=CC(=O)C(=O)c2ccccc21 1625327 YCSOPLIBDXTWNT-UHFFFAOYSA-N 305.377 4.030 30 40 DIEB c1ccc2c(c1)CCCC/C2=N/Nc1nncc2ccccc12 6287524 PSXZQOBAWZCBPV-UZYVYHOESA-N 302.381 4.172 30 40 DIEB C=CCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1 8073564 LJHDCJPTYGCNRR-UHFFFAOYSA-N 301.773 4.466 30 40 DIEB Clc1ccc(/C=N\Nc2nc3ccccc3[nH]2)c(Cl)c1 16676101 KOPHGXJBYXKGSV-IUXPMGMMSA-N 305.168 4.316 30 40 DIEB O=C1/C(=C/c2ccc(Br)cc2)Oc2ccccc21 44603389 ODMBPNLTEDZJOK-ZROIWOOFSA-N 301.139 4.065 30 40 DIEB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc(CC#N)cc1 222950127 QQJITJFIRRPLNN-SFHVURJKSA-N 322.408 4.166 30 40 DIEB COc1cccc(/N=C/c2ccc(N3CCCCC3)cc2OC)c1 409237017 URBYBNYRPJBPSX-RCCKNPSSSA-N 324.424 4.445 30 40 DIEB N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1 3506335 AJSNYLFMBPZMJC-UHFFFAOYSA-N 319.114 4.021 30 40 DIEB O/N=C/[C@@H](c1cccs1)c1ncc(C(F)(F)F)cc1Cl 4090752 WPNYDOBITWHMFC-XXSJOENDSA-N 320.723 4.407 30 40 DIEB Cc1cc(C)c2c(c1)/C(=N/Nc1ccc([N+](=O)[O-])cc1)CCC2 5786368 DAYDZEWVBVWFTP-CZIZESTLSA-N 309.369 4.364 30 40 DIEB COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1O 6428408 HVKFZDGQVRUGMV-HWKANZROSA-N 312.409 4.200 30 40 DIEB Cc1ccc(Cc2nnc(SCc3cccc(C#N)c3)o2)cc1 9199193 OLDNDXMACVYDNF-UHFFFAOYSA-N 321.405 4.133 30 40 DIEB CCCCCCCCNC(=O)CSc1nc2ccccc2o1 100944070 IZCPMSBHOKKEEJ-UHFFFAOYSA-N 320.458 4.397 30 40 DIEB CSc1ccc(C(=O)C[n+]2cc3ccccc3cc2C)cc1 1598329 CQLLHOKZBJRJKN-UHFFFAOYSA-N 308.426 4.041 30 40 DIEB C[C@@H]1CCC[C@H](n2c(N)c(C#N)c3nc4ccccc4nc32)[C@@H]1C 5416861 ZRVKUHPGRYCBQJ-HSMVNMDESA-N 319.412 4.036 30 40 DIEB C=CCOc1ccc(/C=C2\SC(=O)N(CCCC)C2=O)cc1 5552455 AFRBEIJDQGYRIF-QINSGFPZSA-N 317.410 4.088 30 40 DIEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)c1cc(C)c(C)cc1C 5629759 HWRYFRCWKULQMC-HNNXBMFYSA-N 323.392 4.142 30 40 DIEB C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@]21CCO1 253498682 KIQVNALXPHVLAB-UXXOSCIKSA-N 300.442 4.287 30 40 DIEB biogenic CCOC(=O)c1ccccc1N/C=C/C(=O)c1ccc(CC)cc1 409104870 KLLWMRZSCQWFPP-BUHFOSPRSA-N 323.392 4.234 30 40 DIEB C[C@H](C#N)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 3484156 DFHAQMIZYBVWBX-CYBMUJFWSA-N 318.405 4.210 30 40 DIEB N#Cc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 5949208 XRGIDMSAUAGMOA-UHFFFAOYSA-N 313.363 4.227 30 40 DIEB N#Cc1ccc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)cc1 7621335 NUOJALJJPXTHRW-MDWZMJQESA-N 316.404 4.445 30 40 DIEB CSc1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1 13014130 MTNOFHFGMLNZOU-YCRREMRBSA-N 306.390 4.248 30 40 DIEB C=C(C)c1nc(C#N)c(N/N=C/c2ccc(OCCCC)cc2)o1 27562369 UMEFTDPNUOWXEV-UDWIEESQSA-N 324.384 4.204 30 40 DIEB C[C@@H](CC(=O)Nc1ccc(C(C)(C)C#N)cc1)c1cccnc1 95397570 IHCFIDDVMAGGBF-AWEZNQCLSA-N 307.397 4.015 30 40 DIEB C(=N/c1c(-c2ccccc2)nc2n1CCS2)\c1ccccc1 100337729 NCZYUPSBSUTUAH-CPNJWEJPSA-N 305.406 4.406 30 40 DIEB CC[C@@H](NC(=S)Nc1ccc(CC#N)cc1)c1ccccc1 225479843 KCWORVLJIIRJFU-QGZVFWFLSA-N 309.438 4.190 30 40 DIEB O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ccccc1Cl 2617973 KARJEQLPXBJWSI-ARCZGTBSSA-N 301.733 4.359 30 40 DIEB CC(C)=N/N=C1/C(OC(=O)Nc2ccccc2)=Nc2ccccc21 5601610 FOXNYRGAFBRSJC-CJLVFECKSA-N 320.352 4.164 30 40 DIEB C/C(=N/N=c1/sc2ccccc2n1C)c1ccccc1Cl 6235083 SYAIJMQPRANUKV-JUQPQYPPSA-N 315.829 4.218 30 40 DIEB N#Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)c[nH]1 12765504 IAUPCOKSYWTIBG-UHFFFAOYSA-N 322.349 4.008 30 40 DIEB CC(=O)C1=C(C)OC(C)=C[C@@]12Nc1cc(C(C)(C)C)ccc1O2 40545328 NQWDZSLEXONLMA-IBGZPJMESA-N 313.397 4.282 30 40 DIEB C=CCOc1ccc(C(=O)Nc2ccc(F)cc2)cc1OCC 408531995 NEAHYQJATHADBZ-UHFFFAOYSA-N 315.344 4.042 30 40 DIEB Cc1cc(F)cc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1 575357693 WNHQWHFVGGYZQX-UHFFFAOYSA-N 306.152 4.150 30 40 DIEB CC(C)Cc1ccc([C@H](C)CC2=CC[C@@H](CN(C)C)C2=O)cc1 1618759 JDHYMWAEZLVCTP-UZLBHIALSA-N 313.485 4.456 30 40 DIEB N#CCSc1nnc(-c2ccccc2F)n1C1CCCCC1 3572757 JHXNMUKGIMICQH-UHFFFAOYSA-N 316.405 4.205 30 40 DIEB COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1O 4280537 VGJNBNUZUHCBNY-UXBLZVDNSA-N 304.345 4.450 30 40 DIEB CCOc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(Cl)c1O 7741461 INEOWNOLBJBJDJ-FPYGCLRLSA-N 320.747 4.480 30 40 DIEB Sc1nc(-c2ccccc2)cn1/N=C/c1c[nH]c2ccccc12 8045174 JYMMOWYDHFAIEV-RGVLZGJSSA-N 318.405 4.202 30 40 DIEB N#CCc1ccc(NC(=O)CCSCc2ccccc2)cc1 13687968 MUJLVTZHDJCEGU-UHFFFAOYSA-N 310.422 4.015 30 40 DIEB C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]3C[C@H](O)C[C@@]3(C)CC[C@@H]21 33792680 DGQZPNNDBCCCRJ-DXUGQKIESA-N 312.453 4.468 30 40 DIEB CCCCCCCCCCOC(=O)CSC(=S)N(C)C 97990154 GFABOMKMTQKZPY-UHFFFAOYSA-N 319.536 4.250 30 40 DIEB CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(C)C 408707702 CIZOEUWPAOREIV-UHFFFAOYSA-N 318.461 4.225 30 40 DIEB N#Cc1c(NC(=O)c2ccc(F)cc2)sc2c1CCCCC2 37385 HJURKNCISLEHHV-UHFFFAOYSA-N 314.385 4.280 30 40 DIEB C(=N/c1nc(-c2ccccc2)cs1)\c1ccc2c(c1)OCO2 123429 TUWMMFFHDUZSRU-GIJQJNRQSA-N 308.362 4.289 30 40 DIEB C[C@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C#N)C1 142833 RIGGRQYIZBMZCO-JTQLQIEISA-N 314.385 4.136 30 40 DIEB C=CCN(CC=C)C(=O)c1csc(Nc2ccc(C)cc2)n1 819498 FUBFNTHIQNIUJN-UHFFFAOYSA-N 313.426 4.009 30 40 DIEB CC(=O)C/C(=N/c1ncc(Cl)c2ccccc12)NC(C)(C)C 1582699 SSGMJPRZCQJDGP-UHFFFAOYSA-N 317.820 4.285 30 40 DIEB O=C(c1cccc(F)c1)N1CCCS/C1=N\c1ccccc1 3483797 VKTWXXUKLYSOFJ-ZPHPHTNESA-N 314.385 4.093 30 40 DIEB O/N=C1\Cc2ccccc2[C@@H]1N1CCC(Cc2ccccc2)CC1 6829451 GEIJOHAFNRWGQC-MRJHHRETSA-N 320.436 4.069 30 40 DIEB C[C@H]1C[C@@H](C)CN(c2oc([C@@H]3C[C@@H]3c3ccccc3)nc2C#N)C1 96345992 YRHBRFUBSOOMTK-YALNPMBYSA-N 321.424 4.300 30 40 DIEB C=CCOc1ccc(Cl)cc1CNc1ccc([N+](=O)[O-])cc1 408603250 BRIDJGFVWUXBOZ-UHFFFAOYSA-N 318.760 4.425 30 40 DIEB CCOC(=O)c1cccc(/N=C/c2ccc(N3CCCC3)cc2)c1 408852602 LTXWETIEWIWCGJ-RCCKNPSSSA-N 322.408 4.214 30 40 DIEB Cc1ccccc1/N=C\c1ccc(OCC(=O)OC(C)C)cc1 409187321 OWLUQZUNNZDFKG-NDENLUEZSA-N 311.381 4.076 30 40 DIEB N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccccc1 135173 KCCDCNMENNPTBM-UHFFFAOYSA-N 309.756 4.479 30 40 DIEB O=C1CCCC2=C1[C@@H](c1ccsc1)CC(=O)N2c1ccccc1 1079458 RVWJVVXBHRVIFO-OAHLLOKOSA-N 323.417 4.276 30 40 DIEB Cc1c2c(n3c(nc4ccccc43)c1C#N)N(CCC(C)C)CC2 4170440 MJZIRBJKNFZIKR-UHFFFAOYSA-N 318.424 4.076 30 40 DIEB C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 5849327 WQBNGXOJBVBQKP-SUIOEDAWSA-N 316.441 4.219 30 40 DIEB biogenic,in-vitro COc1ccccc1CN/N=C/c1cn(C(C)C)c2ccccc12 20763501 ARBMZJHDOBUTTI-LPYMAVHISA-N 321.424 4.355 30 40 DIEB C(=N\N1CCCCCC1)\c1ccc(OCc2ccccc2)cc1 31659207 LHFCYVWIIYARJJ-PGMHBOJBSA-N 308.425 4.476 30 40 DIEB C/C(=C1/C(=O)C[C@@H]2[C@H]1C2(C)C)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100744024 YMYZFEUFVGKZEM-FGBHFRRASA-N 301.474 4.406 30 40 DIEB CC(C)COc1ccc(/C=N/OCc2ccccc2C#N)cc1 408588489 BQPQXXLTIWHJLR-CIAFOILYSA-N 308.381 4.144 30 40 DIEB CCc1cccc2c(C#N)cn(CCOc3ccccc3OC)c12 555506 ISVOUWWLEPSGGK-UHFFFAOYSA-N 320.392 4.163 30 40 DIEB CCOc1ccc(/C=N/Nc2nc(C)c(C)s2)c(OCC)c1 4672425 XBCMBEFVKMICTH-LICLKQGHSA-N 319.430 4.003 30 40 DIEB N#Cc1ccc(COC(=O)c2cc(Cl)cc(Cl)c2)cc1 6472251 HXCGCXZBWLXXCU-UHFFFAOYSA-N 306.148 4.222 30 40 DIEB C=C(C)Cn1c(COc2cccc(OC)c2)nc2ccccc21 6753109 XVARHQGNQMAXFE-UHFFFAOYSA-N 308.381 4.200 30 40 DIEB CCCCCC1=CCC/C1=N\NC(=S)NCc1ccccc1 13879011 BVBFDQNXYDRPFN-LVZFUZTISA-N 315.486 4.307 30 40 DIEB COc1ccc2cc(COC(=O)c3cccc(C#N)c3)ccc2c1 24831224 GIXDJHDRNTTZKK-UHFFFAOYSA-N 317.344 4.077 30 40 DIEB COc1ccc(C(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1 100338370 HZKIPDQSEBVKMM-UYRXBGFRSA-N 307.393 4.189 30 40 DIEB COc1ccc(C(=O)/C=C\c2c(F)cccc2Cl)cc1OC 211782688 VGUFJKHXFOTHPS-FPLPWBNLSA-N 320.747 4.392 30 40 DIEB Cc1ccc(/N=C/c2cccn2-c2cccc(C(=O)O)c2)cc1 409108001 UEADMFNLXDNQKK-DEDYPNTBSA-N 304.349 4.235 30 40 DIEB Cc1ccc(/N=C/c2ccc(OCC(=O)OC(C)C)cc2)cc1 409185040 QJZBEJLMLIHROL-UDWIEESQSA-N 311.381 4.076 30 40 DIEB C=CCNc1ncnc2c1sc1nc(C)c3c(c12)CCCC3 4656261 GNIMBCXNUQAKDI-UHFFFAOYSA-N 310.426 4.025 30 40 DIEB N#Cc1ccc(OC(=O)CCc2ccc(-c3ccccc3)o2)cc1 8705764 RCAGMSPRPACTEX-UHFFFAOYSA-N 317.344 4.356 30 40 DIEB N#C[C@H](C(=O)c1cc2ccccc2o1)c1ccc2ccccc2n1 12494077 NBGDZCDUNGRROS-HNNXBMFYSA-N 312.328 4.471 30 40 DIEB CCCOc1ccc(/C=C2\COc3ccc(OC)cc3C2=O)cc1 22958180 SOMSMVVNGWKHJD-RVDMUPIBSA-N 324.376 4.143 30 40 DIEB N#CCN(c1ccccc1)c1ccc(Br)cc1F 95915705 OWKWFEWRSVKAHL-UHFFFAOYSA-N 305.150 4.250 30 40 DIEB C=C(C)COc1cccc(C(=O)N[C@@H](C)c2ccc(C)cc2)c1 219789605 BFDWTOBXOQJWDD-INIZCTEOSA-N 309.409 4.441 30 40 DIEB C=CCc1cc(C(=O)Nc2ccc(F)c(Cl)c2)ccc1OC 408702055 ALLLQQXCGXGHDP-UHFFFAOYSA-N 319.763 4.469 30 40 DIEB C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ncccc2C)c1 3171027 OZIRKMXCKDCMGY-UHFFFAOYSA-N 309.413 4.480 30 40 DIEB Cc1ccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)cc1 6550086 TUHVKZZSJNWSQB-UHFFFAOYSA-N 302.377 4.243 30 40 DIEB COc1ccc(OC)c(C(=O)/C=C/c2ccccc2Cl)c1 7065888 AMMQTPNAXWYXDS-VQHVLOKHSA-N 302.757 4.253 30 40 DIEB Cc1sc(-n2cccc2)c(C(=O)Nc2cccc(C#N)c2)c1C 12901428 GQHYQYLLPHGCKF-UHFFFAOYSA-N 321.405 4.280 30 40 DIEB CC(C)[C@H](NC(=O)CSCC#N)c1ccc(C(C)(C)C)cc1 40088104 NUTKMOOLHCUMRN-KRWDZBQOSA-N 318.486 4.054 30 40 DIEB C[C@@H](/N=C(\O)[C@@H](C#N)C(=O)/C=C/c1ccccc1)c1ccccc1 58186549 NDSQVRUYYIQDCW-QVQGHSDJSA-N 318.376 4.126 30 40 DIEB Nc1cc(Cl)c(Cl)cc1/N=C\c1ccccc1[N+](=O)[O-] 104115643 SAECVQAIPLRJPK-IDUWFGFVSA-N 310.140 4.234 30 40 DIEB Cc1ccc([C@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1 225467961 NTXHWQGFTSFNOG-AWEZNQCLSA-N 309.438 4.109 30 40 DIEB N#Cc1cc(N)c(Cc2ccc(Cl)cc2)n1Cc1ccccc1 225854011 IRPRMEXNWKTIFF-UHFFFAOYSA-N 321.811 4.234 30 40 DIEB CCOc1ccc(Cl)cc1C=C1C(=O)c2ccccc2C1=O 408812152 BLGKYVVZJINLCJ-UHFFFAOYSA-N 312.752 4.201 30 40 DIEB CN(C)/N=C/c1cccc(OCc2cccc3ccccc23)c1 409184992 ZVLJEGWDVQBROG-KGENOOAVSA-N 304.393 4.314 30 40 DIEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=O)C=Cc1ccccc1 2049241050 SODPQZYHRWLODB-SZVBFZGTSA-N 314.425 4.273 30 40 DIEB Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 35654 VLNMDZFCWORTBE-LLVKDONJSA-N 310.422 4.305 30 40 DIEB CCCN(CC1CC1)c1oc(-c2ccc(Cl)cc2)nc1C#N 3293015 GMMZHXUZSYHULV-UHFFFAOYSA-N 315.804 4.493 30 40 DIEB Cc1cc(C)c2nc(N/N=C/c3ccc(O)c(O)c3)cc(C)c2c1 6831347 GAISWZHIBNTJFR-KEBDBYFISA-N 321.380 4.017 30 40 DIEB CCOc1cc(C#N)ccc1OCc1cc(-c2ccccc2)on1 10637407 KANNJVSWJIYATP-UHFFFAOYSA-N 320.348 4.191 30 40 DIEB N#Cc1cccc(NC(=O)c2ccc(SC(F)F)cc2)c1 11374328 GOPSJSRWJMWXQQ-UHFFFAOYSA-N 304.321 4.125 30 40 DIEB N#CCC[C@@H](C#N)CSc1nccn1-c1cccc(Cl)c1 66400872 FNBPOXUJJYHIFC-LBPRGKRZSA-N 316.817 4.061 30 40 DIEB Cc1ccc(C(=O)CSc2cccc(Cl)c2C#N)cc1 95458228 RRWQSBGRHLFNJX-UHFFFAOYSA-N 301.798 4.495 30 40 DIEB C#CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2C)o1 226256648 IVAQGDCIZUDATJ-RMKNXTFCSA-N 300.741 4.098 30 40 DIEB CCOc1cc2c(cc1/C=C/C(=O)c1cccc(O)c1)O[C@@H](C)C2 8322472 JTIMGYNVMCKSTB-GWJCSSMESA-N 324.376 4.010 30 40 DIEB CC1CCC(NCc2cn(CCC#N)nc2-c2ccccc2)CC1 8325287 XCYRMUYAUDXSDQ-UHFFFAOYSA-N 322.456 4.132 30 40 DIEB CCc1c(C)sc(NC(=O)Nc2cccc(OC)c2)c1C#N 27921821 CKLXKVYRLWMWQG-UHFFFAOYSA-N 315.398 4.143 30 40 DIEB COc1ccc(Nc2nc3c(C)cccc3cc2C#N)c(OC)c1 421806 CWUZKAGVLYHFDY-UHFFFAOYSA-N 319.364 4.176 30 40 DIEB c1ccc(CSc2nnc(/N=C3\CCCCCN3)s2)cc1 2659637 JQNJOSCVCGYASE-UHFFFAOYSA-N 318.471 4.024 30 40 DIEB COc1ccc(/N=C/c2cccc(OC)c2OC)cc1Cl 3339789 RCPCMMDQPVZGSC-VCHYOVAHSA-N 305.761 4.116 30 40 DIEB CC1(C)CC(=O)C=C(Nc2cc(-c3ccc(Cl)cc3)n[nH]2)C1 4943453 CSTMHGAFNQSSSW-UHFFFAOYSA-N 315.804 4.415 30 40 DIEB CCc1ccc(/C=C2\Sc3ccccc3C2=O)cc1[N+](=O)[O-] 32131612 LRWJTLNXFRZXOW-YBEGLDIGSA-N 311.362 4.487 30 40 DIEB COc1ccc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cc1 40139543 BTFSWLKWFANEPV-JXMROGBWSA-N 322.389 4.110 30 40 DIEB N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1NCc1ccccc1 96346468 WOWADPVSWCQLHJ-IRXDYDNUSA-N 315.376 4.429 30 40 DIEB CC(=O)c1ccc(/N=C/c2ccc(Br)cc2)cc1 65075 FLXOTCYHYVICTE-LICLKQGHSA-N 302.171 4.402 30 40 DIEB CCOc1cccc(/C=N/c2ccccc2Br)c1O 5273500 ZURZGQVPQVXTDV-LICLKQGHSA-N 320.186 4.304 30 40 DIEB N#Cc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 6225024 KMAUWFOBTJEKOM-UHFFFAOYSA-N 305.259 4.221 30 40 DIEB CSC(=CC(=O)c1ccc(Br)cc1)SC 6794380 IQJVXCIYYQAIKL-UHFFFAOYSA-N 303.246 4.199 30 40 DIEB C=CCOc1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1 8558387 ZNCVKXLOVQRBKJ-UHFFFAOYSA-N 311.381 4.291 30 40 DIEB O=C1/C(=C/c2ccc(C(F)(F)F)cc2)Oc2cc(O)ccc21 27084299 BPEPHKHIFLKGNV-AUWJEWJLSA-N 306.239 4.027 30 40 DIEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3C(=C)C[C@@]21CC 253535676 GCKFUYQCUCGESZ-HJEMKOJISA-N 324.464 4.049 30 40 DIEB C[C@@H]1C[C@@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@@]23O[C@@H]2[C@H](C)C[C@H]13 2060993528 YQSKKSGGHGINRZ-MPDNBKNFSA-N 304.474 4.013 30 40 DIEB N#C[C@@H]1CCC[C@@](CCc2ccccc2)(c2ccccc2)C1=O 1564928 CQZPUJPZJWTUIE-GHTZIAJQSA-N 303.405 4.450 30 40 DIEB C=CCSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1 7006044 NKJOYOUZSUFPBT-CQSZACIVSA-N 322.433 4.284 30 40 DIEB N#CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2633891 NECSKACLTWRATP-UHFFFAOYSA-N 322.751 4.236 30 40 DIEB COc1ccc(/C(C)=N/Nc2ccc(Br)cc2)cc1 4576121 RLKGWJJJAFFFHK-GZTJUZNOSA-N 319.202 4.294 30 40 DIEB C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CCC[C@@H]12 4727216 FFZVTLPCFSOGJI-JZCOGDJRSA-N 302.458 4.269 30 40 DIEB Cc1ccc(/C=N/c2ccc(Br)cc2)cc1[N+](=O)[O-] 5417497 JEAWBAVBEFFTPM-CXUHLZMHSA-N 319.158 4.416 30 40 DIEB N#Cc1ccc(C(=O)N2CCC(CCc3ccccc3)CC2)cc1 12994968 SHHZSTZTZXXFSH-UHFFFAOYSA-N 318.420 4.043 30 40 DIEB C=C[C@@]1(C)C[C@@H]2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)C2=CC1=O 72320548 VNOMXNULTAUIDL-MQLHOLDLSA-N 316.441 4.385 30 40 DIEB biogenic,in-vitro CCCCCOc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1 226762470 URJZOSYPEDYFRZ-UHFFFAOYSA-N 308.381 4.329 30 40 DIEB CC(C)CSc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 255189157 OBQBBBZVFOKTAD-UHFFFAOYSA-N 319.817 4.122 30 40 DIEB O=C(/C=C/c1ccc2c(c1)OCO2)Sc1ccc(Cl)cc1 42167 OHMLUUXZYIXGOJ-KRXBUXKQSA-N 318.781 4.401 30 40 DIEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=O)/C=C/c1ccccc1 4266906 SODPQZYHRWLODB-OQVAWZMBSA-N 314.425 4.273 30 40 DIEB COc1ccc(-n2c(S[C@H](C)C#N)nc3ccccc32)cc1 6507962 DDKGYJAXEVCRQY-GFCCVEGCSA-N 309.394 4.038 30 40 DIEB O=C(Nc1ccc(/C=C/C(=O)c2cccs2)cc1)c1ccco1 13957539 IUPYKQCGMAZZPR-JXMROGBWSA-N 323.373 4.490 30 40 DIEB C/C(=N\OC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccccc1 16137250 UGUNYLXFGHSMHU-YBFXNURJSA-N 316.744 4.147 30 40 DIEB O=C1C(=Cc2cc(Cl)cc(Cl)c2O)C(=O)c2ccccc21 16524283 QARCZBPHZHNACA-UHFFFAOYSA-N 319.143 4.162 30 40 DIEB CCOC(=O)c1cccc(N/C=C/C(=O)c2ccc(C)c(C)c2)c1 44843998 NLLJQQZGTQEXSW-ZHACJKMWSA-N 323.392 4.289 30 40 DIEB CCCCC(=O)Nc1ccc2sc(NN=C(C)C)nc2c1 72229651 NABRWUJWDUJEBI-UHFFFAOYSA-N 304.419 4.233 30 40 DIEB C#Cc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1 82049671 NMKWYZWPWUMWMX-UHFFFAOYSA-N 302.376 4.468 30 40 DIEB CCc1ccc(N/N=C2\C(=O)Nc3ccc(C(C)C)cc32)cc1 223730385 VBBZVTAWRPINHI-UHFFFAOYSA-N 307.397 4.141 30 40 DIEB COc1ccc(/C=N/Nc2cc(C)nc3c(C)cccc23)cc1 5006970 IIXNYNKYJQIFJG-UDWIEESQSA-N 305.381 4.306 30 40 DIEB Cn1c(-c2ccccc2)cnc1SCc1ccc(C#N)cc1 5174937 UVHIBMLAGRCWQW-UHFFFAOYSA-N 305.406 4.251 30 40 DIEB CCOc1cccc(/C=N/c2ccc(OC)c(Cl)c2)c1O 5287984 CGLZRUYFAAZENA-VCHYOVAHSA-N 305.761 4.204 30 40 DIEB Cc1csc([C@@H](C#N)C(=O)CSc2ccc(Cl)cc2)n1 9503431 LKSWHLFMUKHEMK-LBPRGKRZSA-N 322.842 4.074 30 40 DIEB COC(=O)c1ccccc1/N=C\C[C@@H](C)CCCC(C)(C)O 17353434 BFBPISPWJZMWJN-QIQQCEGHSA-N 305.418 4.143 30 40 DIEB O=C(/C=C\c1ccc(F)cc1)c1ccc(Br)cc1 32254842 JLKQXQSMJJGERH-KMKOMSMNSA-N 305.146 4.484 30 40 DIEB CC(C)c1ccc(CCNC(=O)Nc2ccc(C#N)cc2)cc1 40067649 QQJUHFLMOGQGJQ-UHFFFAOYSA-N 307.397 4.046 30 40 DIEB C#CCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12 58818601 YJHRAMBRAXKMLZ-UHFFFAOYSA-N 301.345 4.000 30 40 DIEB CCO[C@H](C)c1nc(CNc2ccc(Cl)c(C#N)c2)cs1 86190659 DMPQBEKSTWRHQT-SNVBAGLBSA-N 321.833 4.378 30 40 DIEB CCCCCCCCC/C=C\C[C@@H](CC(=O)OC)C(=O)OC 195792265 DBVBICACWKCOMI-AHKFDXCISA-N 312.450 4.426 30 40 DIEB N#Cc1ccc(C/N=C/c2cc(Cl)cc(Cl)c2O)cc1 152571 JYSLDSAHXUFBBD-DJKKODMXSA-N 305.164 4.190 30 40 DIEB CN(Cc1ccccc1C#N)Cc1cccc(Cl)c1Cl 16376414 YCTCLULWRLZMEE-UHFFFAOYSA-N 305.208 4.497 30 40 DIEB CC(C)(C)c1ccc(/C=N\NC(=S)Nc2ccccc2)cc1 38205548 ZYRGYIVZQNLKPG-UYRXBGFRSA-N 311.454 4.305 30 40 DIEB Cc1cc(C#N)c(C)n1-c1ccc(Br)c(Cl)c1 223705675 ZKEOPQDRXWWQQR-UHFFFAOYSA-N 309.594 4.382 30 40 DIEB CC(C)(C)c1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 408590643 HIYUJWVILYNSQF-XDHOZWIPSA-N 312.369 4.443 30 40 DIEB N#Cc1cc([N+](=O)[O-])cc2c1N[C@@H](c1ccccc1)[C@H]1CC=C[C@@H]21 408759586 HNPQXOJDFFSXDR-RYRKJORJSA-N 317.348 4.293 30 40 DIEB C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C#N)C1 803496 ADDHBODMHGFCLU-SNVBAGLBSA-N 314.385 4.136 30 40 DIEB C=CCOc1cc2c(cc1C/C=C/c1ccc(OC)cc1)OCO2 1611520 DKSQZUNVZVWLPI-SNAWJCMRSA-N 324.376 4.245 30 40 DIEB Clc1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(Cl)c1 3909441 KOPHGXJBYXKGSV-CAOOACKPSA-N 305.168 4.316 30 40 DIEB C=CCC1=C(C)[C@@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O 4417041 ZCVAOQKBXKSDMS-BHYGNILZSA-N 302.414 4.002 30 40 DIEB in-man Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 5540214 JVPIANCRNNSYMQ-LZYBPNLTSA-N 319.704 4.215 30 40 DIEB C/C(=N\N=c1\sc2ccccc2n1C)c1ccc(C)c(C)c1 6546722 LKYYKSUSELGJHZ-SKEWSFOLSA-N 309.438 4.182 30 40 DIEB O=[N+]([O-])c1ccc(Cl)c(/C=N/NCc2ccccc2Cl)c1 8811501 WXBSKBKZXXRHPF-GIJQJNRQSA-N 324.167 4.025 30 40 DIEB [O-]/[N+](=C\c1ccc(/C=[N+](\[O-])c2ccccc2)cc1)c1ccccc1 17021097 WVLPWNBZMLAWFO-BMJUYKDLSA-N 316.360 4.208 30 40 DIEB CC(C)c1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)cc1 4477903 RCAWFGIKVPKDHG-UDWIEESQSA-N 317.396 4.108 30 40 DIEB O=C(Nc1cccc2ccccc12)O/N=C/C(=O)c1ccccc1 5772600 BURFGZKZMALBMI-DEDYPNTBSA-N 318.332 4.257 30 40 DIEB CC[C@@H]1CCc2c(C#N)c(N)c(C#N)c(-c3ccccc3)c2C1 16636863 BSSXXQUYULRJGE-CYBMUJFWSA-N 301.393 4.194 30 40 DIEB CC(C)Oc1ccc(NC(=O)c2ccc(C#N)cc2)cc1Cl 43770064 QOBHRKCTLQSZSQ-UHFFFAOYSA-N 314.772 4.251 30 40 DIEB C=CCSc1nc2sc3c(c2c(=N)n1CC)CC[C@@H](C)C3 103078022 GZTXVBPSJQKGDJ-SNVBAGLBSA-N 319.499 4.000 30 40 DIEB O=C1/C(=C/c2ccc(Cl)cc2Cl)Oc2cc(O)ccc21 4483115 BEWJBEULVJXHNS-RZNTYIFUSA-N 307.132 4.315 30 40 DIEB biogenic C=CCc1ccc(OCc2nc3ccccc3n2CC)c(OC)c1 5235845 BTCFWIWFEVLSHM-UHFFFAOYSA-N 322.408 4.372 30 40 DIEB COc1cccc2cc([C@@H](C)NCc3cccc(C#N)c3)oc12 28925952 QQASWBZQSFIPGB-CYBMUJFWSA-N 306.365 4.164 30 40 DIEB COc1ccc(OC)c(NC2=CC(=O)C[C@H](c3ccccc3)C2)c1 52460 YFAXMDCMXLUFFG-OAHLLOKOSA-N 323.392 4.146 30 40 DIEB COc1ccc(/C(C)=N/Nc2ccccc2C(F)(F)F)c(O)c1 5163458 HXEZYQYMSLEZGQ-KEBDBYFISA-N 324.302 4.256 30 40 DIEB C=CC[n+]1c(-c2ccccc2)csc1Nc1cccc(O)c1 5495027 DWEOVTGGSQLAMG-UHFFFAOYSA-O 309.414 4.338 30 40 DIEB N#Cc1cccc(C(=O)Nc2ccc(SC(F)F)cc2)c1 6647316 MHQHAGWNDVGOHK-UHFFFAOYSA-N 304.321 4.125 30 40 DIEB N#CCCSc1nnc(-c2ccccc2F)n1-c1ccccc1 6830944 OUHLZHROSWOBJN-UHFFFAOYSA-N 324.384 4.079 30 40 DIEB Cc1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)o1 13004936 IUKJQYVYFNDCCV-GQCTYLIASA-N 309.134 4.386 30 40 DIEB Cc1cc(Br)ccc1NCc1ccc(C#N)cc1 19905617 CDYJFXCUJFHHPV-UHFFFAOYSA-N 301.187 4.241 30 40 DIEB C[C@@H](NCc1cccc(C#N)c1)c1cccc(Br)c1 28925724 MBXGGAHSFBHWBV-GFCCVEGCSA-N 315.214 4.172 30 40 DIEB CCc1ccc(C/N=C/c2cc(Br)ccc2O)cc1 57411887 TZCONBFGEUQYLQ-WOJGMQOQSA-N 318.214 4.336 30 40 DIEB Cc1ccc(/N=C/c2cccn2-c2ccccc2)c([N+](=O)[O-])c1 59302633 DMPKMCHUWUJVAN-CPNJWEJPSA-N 305.337 4.445 30 40 DIEB COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)ccc1C 408979553 MTXQYBHGHLENFM-UHFFFAOYSA-N 315.376 4.187 30 40 DIEB CCCCO[C@H](C)OCCC(F)(C(F)(F)F)C(F)(F)F 1083808033 WDXUXPIQYVPYLF-QMMMGPOBSA-N 314.241 4.389 30 40 DIEB C[C@H](Nc1oc(COc2ccccc2)nc1C#N)c1ccccc1 351830 JNULZYUDIDVSFT-AWEZNQCLSA-N 319.364 4.298 30 40 DIEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N[C@@H](C)CC 534003 XHIBEXXTQTYIQY-LBPRGKRZSA-N 306.413 4.440 30 40 DIEB C/C(=N\Nc1cc(C)c2cc(Cl)ccc2n1)c1ccncc1 23224107 CNQVKMOBODZJRW-CIAFOILYSA-N 310.788 4.428 30 40 DIEB C=CCn1c(-c2ccc(Br)cc2)cnc1SC 44085267 LPEDFKOYRXTYAN-UHFFFAOYSA-N 309.232 4.221 30 40 DIEB CCOC(=O)[C@@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)CC(C)C 245239603 KXRHQFNWRQVVOL-GMXZNNHQSA-N 306.446 4.163 30 40 DIEB C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@H]1CC[C@@]2(C)O 263593413 BFMZZSBHQOCQFQ-DABHTEOTSA-N 300.442 4.189 30 40 DIEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1csc(-c2ccccc2)n1 620314194 UXQAEHOSJGOWBD-GASCZTMLSA-N 310.422 4.133 30 40 DIEB Cc1ccc(S(=O)(=O)O[C@H]2CCC[C@@H]3CCCC[C@@H]32)cc1 1700468 NESBIDLAHABETR-XIRDDKMYSA-N 308.443 4.059 30 40 DIEB CCOc1cccc(/C=N/Nc2cccc(C(F)(F)F)c2)c1O 4924363 BMEPAGWPBZFJHM-KEBDBYFISA-N 324.302 4.256 30 40 DIEB CCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)O 5540108 WYLMMQRVMQAKNJ-CCEZHUSRSA-N 310.434 4.467 30 40 DIEB COc1cc(C#N)ccc1OCc1csc(-c2ccccc2)n1 7470588 SNYXAMCSVQZMEF-UHFFFAOYSA-N 322.389 4.269 30 40 DIEB CCCCCCCCCCCCCCCCS(=O)(=O)NN 100983668 YZYCICNLDUFOSC-UHFFFAOYSA-N 320.543 4.261 30 40 DIEB C=C1CCC(NC(=O)c2ccc3nc(CC)sc3c2)CC1 669704510 XQWGQSNMCVOMHK-UHFFFAOYSA-N 300.427 4.087 30 40 DIEB C[C@@H](C#N)Sc1nn(-c2ccc(Cl)cc2)c(=S)s1 2639279 FPTWFDNEAYUTIY-ZETCQYMHSA-N 313.860 4.321 30 40 DIEB CCOc1cccc(/C=N/c2sc(C)c(C)c2C#N)c1O 4150674 FGIBPJWGBZGGDR-GIJQJNRQSA-N 300.383 4.092 30 40 DIEB O=C(O)c1ccc(N/N=C/c2ccc(-c3ccccc3F)o2)cc1 5519670 ZIXFQVLYKKHFPM-RGVLZGJSSA-N 324.311 4.230 30 40 DIEB CC(C)O/N=C\c1cc(NC(=S)OC(C)C)ccc1Cl 5811951 PAALNFGWMCOSOL-PXNMLYILSA-N 314.838 4.221 30 40 DIEB Cc1cccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)c1 6605699 KQOQULJZPYAKAI-KPKJPENVSA-N 305.377 4.018 30 40 DIEB C=CCn1c(SCc2ccccc2C)nc2ccccc2c1=O 8282486 IAWXPVXAQBPRKF-UHFFFAOYSA-N 322.433 4.183 30 40 DIEB CCOc1ccccc1/C=C/C(=O)c1ccc(-n2ccnc2)cc1 8715799 QLWJRJSXDBBPOA-FMIVXFBMSA-N 318.376 4.167 30 40 DIEB N#C[C@H](Cc1cc(N)ccc1Cl)c1cc(N)ccc1Cl 63110826 JCQGAQSWDBLDRA-JTQLQIEISA-N 306.196 4.008 30 40 DIEB Cc1cccc([C@@H]2SC(=O)NC3=C2C(=O)c2ccccc23)c1 100620195 XXPQKQKWLMDTGG-KRWDZBQOSA-N 307.374 4.100 30 40 DIEB Cc1oc(C#N)cc1C(=O)N(c1cnc2ccccc2c1)C(C)C 225531534 VDVGJBJAAZERQY-UHFFFAOYSA-N 319.364 4.063 30 40 DIEB Cc1ccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)cc1 1389881 NHNICHVWJJKCEG-UHFFFAOYSA-N 302.333 4.379 30 40 DIEB aggregator C=CCOc1c(-c2ccc(OC)cc2)oc2ccccc2c1=O 1791353 NFVXZUUNMRJWGA-UHFFFAOYSA-N 308.333 4.033 30 40 DIEB C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccncc1 32100483 XTPLGWJQBPMPPW-ZHACJKMWSA-N 317.186 4.043 30 40 DIEB O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N(Cc1ccccc1)c1ccccc1 35191323 FBWWWHSZHASTEF-MNAYMVLHSA-N 306.409 4.322 30 40 DIEB CCCCCCCCNC(=S)Nc1ccc2nsnc2c1 408999349 KNRKZPRDHGMNQW-UHFFFAOYSA-N 322.503 4.338 30 40 DIEB CN(C)c1ccc(/C=C\C(=O)c2cc(Cl)ccc2O)cc1 8581435 ZTYHXBUDOSNOCB-UITAMQMPSA-N 301.773 4.008 30 40 DIEB CCCC[C@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366688 KPPPEIDHPGRPFO-LKIRXSQRSA-N 306.446 4.308 30 40 DIEB C[C@@H]1C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2C/C1=N\O 118916183 KHGGBQIXVJTINV-ZSBMFDPASA-N 319.489 4.466 30 40 DIEB Cc1cccc(/N=C\c2cccn2-c2ccc(C(=O)O)cc2)c1 409245347 RGNMIQBTXLURDD-MOSHPQCFSA-N 304.349 4.235 30 40 DIEB Cc1[nH]c(SCc2ccccc2C#N)nc1Cc1ccccc1 5113981 PMCDTPZFBRHHJK-UHFFFAOYSA-N 319.433 4.473 30 40 DIEB O=C(/C=C\c1ccc(OC(=O)c2ccco2)cc1)c1ccccc1 13406578 WLMCFXQYYXNBHT-RAXLEYEMSA-N 318.328 4.395 30 40 DIEB CC[C@@H](C)c1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1 13548814 FVDIWTPNMYNBKW-VDCVXVNISA-N 314.341 4.270 30 40 DIEB Cc1ccc(NCc2ccc(C#N)cc2)c(Br)c1 19901636 OERIWJPURLJPMU-UHFFFAOYSA-N 301.187 4.241 30 40 DIEB C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1 28743368 GTZXMGAECWVDAY-JTQLQIEISA-N 319.191 4.356 30 40 DIEB C=C[C@@]1(C)CCC2=C(CC[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)C1 2332243311 BKFXQSFQHZDNSM-WPVAHCMFSA-N 304.474 4.229 30 40 DIEB C=CCNC(=S)N(Cc1ccccc1)[C@@H](C)c1ccccc1 2100477 RVTQYQSGQHKZDY-INIZCTEOSA-N 310.466 4.310 30 40 DIEB Clc1cccc(N/N=C/c2c(Cl)cccc2Cl)n1 4546135 DMYMQTVZYCYEIS-FRKPEAEDSA-N 300.576 4.488 30 40 DIEB Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1[N+](=O)[O-] 5129803 PIEKIYRKXPIYMP-WEVVVXLNSA-N 301.729 4.453 30 40 DIEB COc1cc(N2CCCCC2)ccc1/C=N/c1ccccc1OC 409243890 YPDPQNIEOUCQEW-RCCKNPSSSA-N 324.424 4.445 30 40 DIEB Cc1cc(C)c(O)c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1 243547 SRZDKMCDLLZLRC-REZTVBANSA-N 320.732 4.027 30 40 DIEB C=CCOc1nc(SC)nc2sc3c(c12)CC[C@@H](C)C3 2296008 GKGXPEJIEGPXQN-SECBINFHSA-N 306.456 4.103 30 40 DIEB C=C(C)C(=O)NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 2571938 CPZGRZBFUHXVBT-UHFFFAOYSA-N 303.446 4.180 30 40 DIEB CCc1c(C)sc(NC(=O)[C@H]2C[C@H]2c2ccccc2)c1C#N 2757119 FYIUEZVHDICZCH-GJZGRUSLSA-N 310.422 4.233 30 40 DIEB CC(C)=NNc1nc2cc(C)c(Br)c(C)c2s1 45888626 AQWOFJBREBHBFO-UHFFFAOYSA-N 312.236 4.483 30 40 DIEB CCCCCCCc1nnc(NC(=O)c2cccc(F)c2)s1 98045545 VSCRDGUSSSIJAA-UHFFFAOYSA-N 321.421 4.442 30 40 DIEB CCCCCCCCOc1ccc([C@@H](CC(=O)O)C(=O)O)cc1 2279274 OFQLLKKUSIZCIE-MRXNPFEDSA-N 322.401 4.069 30 40 DIEB CC[C@H]1CCc2c(sc(NC(=O)c3ccc(C)o3)c2C#N)C1 2739262 CMQUCOXOGQRXJP-NSHDSACASA-N 314.410 4.288 30 40 DIEB COc1ccc(/N=C/c2c(C)[nH]c3ccccc23)c([N+](=O)[O-])c1 4674953 PQICJCLVVUYJTR-VCHYOVAHSA-N 309.325 4.144 30 40 DIEB O=C(/C=C/c1ccccc1)c1ccc(/N=C2\NCCCS2)cc1 5693383 OCMZYQNADQMXCV-KPKJPENVSA-N 322.433 4.297 30 40 DIEB aggregator C(=N\N=C/c1ccco1)\c1ccc(OCc2ccccc2)cc1 16919254 HDIVFVPKKNQJMH-NMGXZBPKSA-N 304.349 4.312 30 40 DIEB COc1ccc(OC)c(/C=C/C(=O)c2ccccc2Cl)c1 71977043 GGMVXNPDSWYRQF-VQHVLOKHSA-N 302.757 4.253 30 40 DIEB O[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F 167767326 INQXRKNPNXYHSG-SSDOTTSWSA-N 312.131 4.320 30 40 DIEB C=CCn1c(-c2ccccc2)csc1=Nc1cccc(O)c1 252668191 DWEOVTGGSQLAMG-UHFFFAOYSA-N 308.406 4.341 30 40 DIEB C=CCN1C(=O)S/C(=C/c2cccn2-c2cccc(C)c2)C1=O 409104542 FRCSRYNFESAPLM-FOWTUZBSSA-N 324.405 4.008 30 40 DIEB Cc1cc(N/C=C2/CCC[C@@H](C)C2=O)ccc1Br 409173029 KSFVPOBIMHOFOM-WJEYQPDNSA-N 308.219 4.442 30 40 DIEB N#C[C@@]1(c2ccccc2)CCc2c(sc3[nH]cnc(=S)c23)C1 6061924 CSDYJNWAEZOYTE-QGZVFWFLSA-N 323.446 4.304 30 40 DIEB CCOc1ccc2ncc(C#N)c(Nc3ccc(OC)cc3)c2c1 17315670 MRODOCLAQWLNGQ-UHFFFAOYSA-N 319.364 4.257 30 40 DIEB Cc1nc(-c2ccccc2)ccc1C(=O)Oc1ccc(C#N)cc1 18185524 ADWUHQMDNSNSAH-UHFFFAOYSA-N 314.344 4.148 30 40 DIEB C=CCOc1ccc(/C=C2/SC(=O)N(CCCC)C2=O)cc1 35042209 AFRBEIJDQGYRIF-NTCAYCPXSA-N 317.410 4.088 30 40 DIEB C=CCOc1cccc(NC(=O)CSc2ccc(C)cc2)c1 65749355 JDCCSHPXLFBABN-UHFFFAOYSA-N 313.422 4.291 30 40 DIEB Cc1cccc(Cn2c(C#N)cc(N)c2Oc2ccccc2)c1 225878826 RSRDMMLGJFXQKQ-UHFFFAOYSA-N 303.365 4.091 30 40 DIEB COc1cccc(-c2cc(C#N)c(NC(=O)c3cccs3)o2)c1 144041 KMQQTYGZTJUGGE-UHFFFAOYSA-N 324.361 4.141 30 40 DIEB CCOc1ccc(-n2c(S[C@H](C)C#N)nc3ccccc32)cc1 4253566 RKYFUHUNECFCJV-CYBMUJFWSA-N 323.421 4.428 30 40 DIEB N#Cc1ccccc1NC(=O)CSc1cccc2ccccc12 6238034 HJLFQVFXDJLUHV-UHFFFAOYSA-N 318.401 4.442 30 40 DIEB N#Cc1ccc(NC(=O)Cc2ccc3c(c2)CCCC3)cc1Cl 6882211 NIAZWGGXUHFZJR-UHFFFAOYSA-N 324.811 4.272 30 40 DIEB O/C(=N\Cc1ccncc1)c1ccccc1Nc1ccccc1 9322532 GDFJBVOBMWGWMN-UHFFFAOYSA-N 303.365 4.330 30 40 DIEB O=C1NC(=N/c2ccc(O)cc2)/C(=C/c2ccc(F)cc2)S1 16754502 IMDHDLMMZMEBDH-ZROIWOOFSA-N 314.341 4.059 30 40 DIEB Oc1ccccc1/C=N/CCCCCC/N=C/c1ccccc1O 18144169 DXVHKINVBJRBGQ-YHARCJFQSA-N 324.424 4.196 30 40 DIEB Cc1ccc(-c2nc(COc3ccccc3C#N)co2)c(C)c1 32754504 XUGVDIPEHBXIMV-UHFFFAOYSA-N 304.349 4.409 30 40 DIEB C=C(C)COc1cccc(C(=O)NCCCc2ccc(C)cc2)c1 219787099 ZEHSYWGDZIQXQQ-UHFFFAOYSA-N 323.436 4.313 30 40 DIEB N#CCc1ccc(NC(=S)NC2CCCCCCC2)cc1 225517056 STEJQTRMGNZGOT-UHFFFAOYSA-N 301.459 4.152 30 40 DIEB C=CCn1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 408913206 UDBQONRIUPMDIF-UNOMPAQXSA-N 320.352 4.182 30 40 DIEB CCc1ccc(Oc2coc3cc(OCC#N)ccc3c2=O)cc1 1915117 QNJVQOFYEQZXEE-UHFFFAOYSA-N 321.332 4.050 30 40 DIEB CCCCCCC[C@]1(Cl)C(=O)c2ccccc2N(C)C1=O 2145179 STNVZLITROCZQL-KRWDZBQOSA-N 307.821 4.184 30 40 DIEB Clc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1Cl 5396572 PCYAEKLNTYNDOJ-CAOOACKPSA-N 305.168 4.316 30 40 DIEB CCCOc1ccc(/C=C/C(=O)c2ccc(O)c(OC)c2)cc1 8322756 VRSWYEZEHGGKHB-UXBLZVDNSA-N 312.365 4.086 30 40 DIEB CCOc1ccc(/C=C/c2nc(C#N)c(NCC(C)C)o2)cc1 8323882 FUEYQXJCOGEBDF-JXMROGBWSA-N 311.385 4.183 30 40 DIEB Cc1ccc2[nH]c3c(c2c1)CC/C(=C/c1ccc(O)cc1)C3=O 27579416 HGYUXJLKQQOGEW-KAMYIIQDSA-N 303.361 4.394 30 40 DIEB C=C(C)COc1cccc(C(=O)N[C@H](C)c2ccc(F)cc2)c1 219789855 ILTVSPUBKICXGO-CQSZACIVSA-N 313.372 4.272 30 40 DIEB CCO[P@](=O)(C#Cc1ccccc1)[C@](C)(O)c1ccccc1 547575 CMJBTDQABTUOFJ-PGRDOPGGSA-N 314.321 4.175 30 40 DIEB O=C(Nc1ccccc1)c1ccccc1/N=C/c1ccc(O)cc1 587509 UDRWHNXCJSRIBO-KGENOOAVSA-N 316.360 4.395 30 40 DIEB Cc1sc(NC(=O)c2nc3ccccc3s2)c(C#N)c1C 4570292 GIISRFWPHPLTAC-UHFFFAOYSA-N 313.407 4.099 30 40 DIEB COc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1OC 5287578 YLGRKRVKPRZFTM-UDWIEESQSA-N 307.349 4.313 30 40 DIEB C=CCOc1ccc(/C=N/N=C/c2ccc(OCC=C)cc2)cc1 5830769 ANYQCJJBNKSAIF-YHARCJFQSA-N 320.392 4.269 30 40 DIEB C(=N\Nc1ccccn1)\c1ccc(OCc2ccccc2)cc1 34887737 UNSSXQNZRFSHMJ-STZFKDTASA-N 303.365 4.107 30 40 DIEB C/C(=C\C(=O)[C@@H](C#N)c1nc(C)cs1)c1ccccc1Cl 103873597 JNYUWLCYLMMAKO-UTSBKAFOSA-N 316.813 4.385 30 40 DIEB N#Cc1c(C2CCCC2)nn(Cc2cccc3ccccc23)c1N 225848551 BLOHDTWBSMRPGS-UHFFFAOYSA-N 316.408 4.196 30 40 DIEB Cc1ccc([C@@H]2CC(=O)C=CN2C(=O)OCc2ccccc2)cc1 309645983 YWYCLOVKCNLAQU-IBGZPJMESA-N 321.376 4.161 30 40 DIEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N\c2ccccc2O)o1 408962226 RBZJXIXYJXGBQR-JAIQZWGSSA-N 321.332 4.409 30 40 DIEB N#CC1(c2ccccc2)CCN(c2ccc3ccccc3n2)CC1 2086881975 PCATYFBZYSFYQA-UHFFFAOYSA-N 313.404 4.297 30 40 DIEB C=C(C)COc1cccc(C(=O)NCc2ccc(Cl)cc2)c1 8570633 GQYNGTKLPFTNPS-UHFFFAOYSA-N 315.800 4.225 30 40 DIEB CCCOc1ccccc1/C=N/NCc1ccccc1Cl 8811744 GIHUJCTYNKHSNE-DEDYPNTBSA-N 302.805 4.253 30 40 DIEB N#C[C@H](C(=O)CSc1nc2ccccc2s1)c1ccccc1 26511366 OTNDGQBGICETGU-ZDUSSCGKSA-N 324.430 4.265 30 40 DIEB CCC(=O)Nc1c(C)cc2nc(NN=C(C)C)sc2c1C 72228558 ODUITFYQMGRIKC-UHFFFAOYSA-N 304.419 4.069 30 40 DIEB C[C@H]1C[C@@H]1/C(O)=N/C[C@H]1CCC[C@@H](C/N=C(\O)[C@H]2C[C@H]2C)C1 82068098 UTWQKXGNLFEXNL-AYCBFJCHSA-N 306.450 4.018 30 40 DIEB CC(C)CCc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1 225854384 WNRFIXZHDCPQLS-UHFFFAOYSA-N 301.821 4.232 30 40 DIEB Cc1nn(CCC#N)c2nc3cc(Cl)ccc3c(Cl)c12 255190122 VCRJFUKBYGKLOW-UHFFFAOYSA-N 305.168 4.113 30 40 DIEB CC(C)Oc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N 1393453 QMBYCZUAFGZSEG-UHFFFAOYSA-N 315.376 4.469 30 40 DIEB CC(C)Oc1cccc(/C=C/C(=O)c2cc(F)ccc2O)c1 4772886 UPQWEJQDHANICJ-SOFGYWHQSA-N 300.329 4.215 30 40 DIEB C=CCNc1nc(-c2ccc(NC(=O)CCC)cc2)c(C)s1 12928094 MDYXBWXAEZLHRO-UHFFFAOYSA-N 315.442 4.455 30 40 DIEB COc1ccc(/C(C)=N\Nc2nc(-c3cccnc3)cs2)cc1 38204300 BGVJYSSZEMXZKA-NDENLUEZSA-N 324.409 4.050 30 40 DIEB CCCC/N=C1\S/C(=C\c2ccc(C)o2)C(=O)N1CCCC 109597125 KQXSOLFLUVGZTO-QSEULQJASA-N 320.458 4.461 30 40 DIEB CCCCOc1ccc(NC(=O)C2(C)CCCC2)c(C#N)c1 225788224 GKUAISBEDVYKEL-UHFFFAOYSA-N 300.402 4.256 30 40 DIEB O=C(O)c1cc(N/N=C/c2ccc(Cl)cc2)ccc1Cl 4921017 WIPBLUDCCNUQDW-CAOOACKPSA-N 309.152 4.138 30 40 DIEB C/C(=N/OC(=O)c1cccs1)c1ccc(-n2cccc2)cc1 5910050 IDIRHJNWILYREG-AQTBWJFISA-N 310.378 4.120 30 40 DIEB C=C(C)CN(CC)C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 9690444 LTTVZKDVANIYAQ-UHFFFAOYSA-N 318.417 4.072 30 40 DIEB C(=N\N=C/c1ccco1)\c1cccc(OCc2ccccc2)c1 16919227 YIPQYFLXLFBPBC-NMGXZBPKSA-N 304.349 4.312 30 40 DIEB COc1cccc(/C=C/C(=O)c2cccs2)c1OC(F)F 32639104 XFFUZDPHIPTOIJ-BQYQJAHWSA-N 310.321 4.254 30 40 DIEB CCN(Cc1ccccc1)C(=O)Nc1ccc(C#N)c(Cl)c1 40103393 ITMCAINHUKGDKG-UHFFFAOYSA-N 313.788 4.266 30 40 DIEB C=C(C)COc1cccc(C(=O)Nc2cccc(OCC)c2)c1 10372968 RHRDUMOXXKUEEG-UHFFFAOYSA-N 311.381 4.293 30 40 DIEB CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1ccc(C#N)cc1 12939638 ALCIKUXXCIVZGM-IWAYRVGRSA-N 322.433 4.169 30 40 DIEB CCOc1ccccc1/C=N\Nc1nc2c(s1)C[C@@H](C)CC2 31833852 LCLUMQZWDOERIH-SJWFJVLYSA-N 315.442 4.113 30 40 DIEB CCn1c(N/N=C/c2c(C)[nH]c3ccccc23)nc2ccccc21 408692053 CISZZVPPHOGOED-UDWIEESQSA-N 317.396 4.292 30 40 DIEB COc1ccc(C/N=C\c2cccn2-c2ccc(OC)cc2)cc1 408955639 XYQDXVRFCUNUIN-QNGOZBTKSA-N 320.392 4.114 30 40 DIEB COc1ccc(C(=O)/C=C/Sc2nc3ccc(C)cc3[nH]2)cc1 68571 GORUEBRVDFNCIY-MDZDMXLPSA-N 324.405 4.369 30 40 DIEB N#Cc1c(NC(=O)C2CCCCC2)sc2c1CCCCC2 380932 AMWXDXRHPBAOTJ-UHFFFAOYSA-N 302.443 4.407 30 40 DIEB O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(C(F)(F)F)c2)c1 3151478 UZAUIUCNFFYUQN-QGMBQPNBSA-N 310.231 4.070 30 40 DIEB N#CCOC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 3330308 HWPBKEQIAMLHCJ-UHFFFAOYSA-N 322.751 4.236 30 40 DIEB C=C(C)Cn1c(SC)nc2sc3c(c2c1=O)CCCCC3 4907124 BBBSBNACDQJOQI-UHFFFAOYSA-N 320.483 4.025 30 40 DIEB COc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2C)cc1 16249980 DAFKAWDGQWERPL-ZHACJKMWSA-N 301.773 4.466 30 40 DIEB Cc1ccccc1Oc1c(N)cc(C#N)n1Cc1cccc(F)c1 225879578 BPVULRXBVXBEGW-UHFFFAOYSA-N 321.355 4.230 30 40 DIEB C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)/C(=C/CO)CC[C@H]12 263601266 KXVALZPKSDUKFU-NHHXEMACSA-N 312.453 4.357 30 40 DIEB CCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1 2168890 FPLRAAAFXGKWLJ-UHFFFAOYSA-N 309.365 4.346 30 40 DIEB C/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccco1 5370580 AWJGXRCEWNDFHN-CAOOACKPSA-N 313.235 4.043 30 40 DIEB Cc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(C#N)cc1 6266069 ZGGYTKGGCOWWRN-LPYMAVHISA-N 307.372 4.357 30 40 DIEB CCc1ccc(CCC(=O)[C@@H](C#N)c2nc3ccccc3s2)o1 13690687 KKOXURCFXIWFEB-CQSZACIVSA-N 324.405 4.261 30 40 DIEB Clc1ccc(-c2csc(N/N=C3/CCCCCN3)n2)cc1 16776874 NWCXGLKPKIACKU-UHFFFAOYSA-N 320.849 4.353 30 40 DIEB O=C(/C=C/c1csnn1)c1cccc(OCc2ccccc2)c1 44027468 SWPPJDUWOKPDQO-MDZDMXLPSA-N 322.389 4.013 30 40 DIEB N#Cc1cccnc1N(CCc1ccc(Cl)cc1)CC1CC1 75140289 YQCJAHCZTQHTEW-UHFFFAOYSA-N 311.816 4.066 30 40 DIEB N#C[C@@H](NC(=O)OCc1ccccc1)c1ccc2ccccc2c1 96295507 FNVRCYNTVYXCQQ-LJQANCHMSA-N 316.360 4.331 30 40 DIEB Cc1ccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)NC2=O)o1 4723699 WNTGDVNLAHPEBY-DHDCSXOGSA-N 312.394 4.096 30 40 DIEB CN(C)c1ccc(/C=C\C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 8653681 JWTSVUUPJIIXTO-CKOAPEAFSA-N 320.436 4.114 30 40 DIEB Cc1ccc(C)c(/C=N/n2cc(-c3ccccc3)nc2S)c1 9612556 XRNORKSKMFQMDY-YBFXNURJSA-N 307.422 4.338 30 40 DIEB Cc1ccc([C@@H]2C[C@@H]2C(=O)[C@@H](C#N)c2nc3ccccc3o2)s1 71892416 PUFTYEUHILNDJN-FRRDWIJNSA-N 322.389 4.178 30 40 DIEB N#CCCCOc1cccc(CN2CCC[C@@H]2c2ccc[nH]2)c1 95430506 GKLNEHZBVVYYIZ-LJQANCHMSA-N 309.413 4.034 30 40 DIEB CCCCCCCCNC(=O)Nc1ccc2snnc2c1 100203323 CIEHVJQGZUZORE-UHFFFAOYSA-N 306.435 4.173 30 40 DIEB CN1[C@@H]2CC[C@@H]1/C(=C\c1ccccc1)C(=O)/C2=C\c1ccccc1 100292883 UYTWVEVNIDBOOP-GJVFCADDSA-N 315.416 4.199 30 40 DIEB CCCCCCCCNC(=O)C(=O)Nc1ccc(C(C)C)cc1 105677335 UJICCZVRUAYGKW-UHFFFAOYSA-N 318.461 4.225 30 40 DIEB C=CCOC(=O)c1cccc(OCc2ccc(Cl)cc2)c1 216800714 PELHCBWVJMRUAR-UHFFFAOYSA-N 302.757 4.262 30 40 DIEB CC[C@H](C)OC(=O)OCCC(F)(C(F)(F)F)C(F)(F)F 1083809809 MHIRTSMTKXDACU-LURJTMIESA-N 314.197 4.161 30 40 DIEB C=C(C)Cn1c(COc2ccccc2OC)nc2ccccc21 572464 NBGIYVDXYBLTKD-UHFFFAOYSA-N 308.381 4.200 30 40 DIEB COc1cccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)c1 5938890 YCYHSIYAKMPGHZ-GIJQJNRQSA-N 310.184 4.233 30 40 DIEB Cc1c(C(=O)c2ccccc2F)c2ccccn2c1CCC#N 6550088 IHDPUPWRZOSDHZ-UHFFFAOYSA-N 306.340 4.074 30 40 DIEB C=C(Cl)CSc1nnc(Nc2ccccc2OC)s1 6784824 RGPFJKDNNOGVMV-UHFFFAOYSA-N 313.835 4.135 30 40 DIEB C/C(=N\Nc1ccnc2cc(Cl)ccc12)c1cccc(N)c1 7949638 HFILJPPZPTYTJP-SRZZPIQSSA-N 310.788 4.307 30 40 DIEB O=C1C=C(Nc2nc3ccccc3[nH]2)C[C@@H](c2cccs2)C1 8018524 AFPCLVQGYNKPOE-LLVKDONJSA-N 309.394 4.067 30 40 DIEB COc1cc(C(=O)/C=C/c2ccsc2)ccc1OC(F)F 32639081 ASOGHBGBKCRLFP-DUXPYHPUSA-N 310.321 4.254 30 40 DIEB CCCCCN1C(=O)/C(=N\Nc2ccccc2)c2ccccc21 46084996 QQTXIQWFYPWSBC-UZYVYHOESA-N 307.397 4.040 30 40 DIEB COc1ccc2c(c1)CCc1sc(/N=C/c3ccco3)nc1-2 59459305 ORZNZRXCSCTQTA-VCHYOVAHSA-N 310.378 4.261 30 40 DIEB COc1ccc(/N=C\c2ccc(N(CCF)CCF)cc2)cc1 104051717 TXIKIDUIDJOZHZ-STZFKDTASA-N 318.367 4.191 30 40 DIEB CN(C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118923090 QAATUIAEDYCVNN-OLGWUGKESA-N 315.501 4.449 30 40 DIEB C=CCOc1ccc(NC(=S)Nc2ccc(F)cc2)cc1 225459577 IYJFYJJOUUWDAE-UHFFFAOYSA-N 302.374 4.199 30 40 DIEB CC(C)c1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1[N+](=O)[O-] 12906717 SEXGZHYSOSQLLF-MDWZMJQESA-N 323.348 4.246 30 40 DIEB CC(C)c1ccccc1/N=C/c1ccc(O[C@@H](C)C(=O)O)cc1 59678940 AJHVCHQPMOQISO-PVGUKEHMSA-N 311.381 4.413 30 40 DIEB CCCCCCCNC=C1C(=O)CC(c2ccccc2)CC1=O 100641752 GRKHXMSXOWUSCN-UHFFFAOYSA-N 313.441 4.146 30 40 DIEB CCN(CC)c1ccc(/C=N/c2cccnc2Cl)c(O)c1 102721445 HCJUYMLKHBNJKW-YBFXNURJSA-N 303.793 4.037 30 40 DIEB [O-]/[N+](=C/c1ccc(/C=[N+](/[O-])c2ccccc2)cc1)c1ccccc1 104090312 WVLPWNBZMLAWFO-YHARCJFQSA-N 316.360 4.208 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc(C)c(C)c1 408739921 GOLWEEYPAUCZQM-BAOGCXAUSA-N 305.381 4.045 30 40 DIEB CCCCCCC(=O)/C=C/c1cc(OC)c(OC)cc1OC 1572415 MAJLXUNYAAFIDI-ZHACJKMWSA-N 306.402 4.265 30 40 DIEB N#Cc1c(-c2ccccc2)cc(-c2cccs2)c(C#N)c1N 1617179 NSOVAGFDTXJIAP-UHFFFAOYSA-N 301.374 4.408 30 40 DIEB C=CCNC(=O)c1cc(-c2cc(Cl)ccc2Cl)oc1C 5033247 ZVKVSCRWEADPKE-UHFFFAOYSA-N 310.180 4.478 30 40 DIEB N#Cc1cc(N)c(Oc2ccccc2Cl)n1Cc1ccccc1 225881217 NOTKXEBGCYZAHQ-UHFFFAOYSA-N 323.783 4.436 30 40 DIEB C[C@H](CCC#N)Sc1nnc(NCCc2cccs2)s1 252490797 LBDSPZRNWFPHGH-SNVBAGLBSA-N 324.500 4.039 30 40 DIEB C=C(Br)Cc1c(F)cc(Br)cc1F 952958840 OHQQGQDVWNBPDT-UHFFFAOYSA-N 311.951 4.178 30 40 DIEB Cc1cc(N2CCCC[C@H]2C)n2c(nc3ccccc32)c1C#N 4135813 RIWZQAPVXWYLDW-CQSZACIVSA-N 304.397 4.046 30 40 DIEB Cc1ccc(N/N=C(\C#N)c2nc(-c3ccccc3)cs2)cc1 4523587 GMMURFHKTUERBW-CJLVFECKSA-N 318.405 4.458 30 40 DIEB O=C1S[C@H](/C=N/OCc2ccc(Cl)cc2)c2ccccc21 5224825 XKRXGSYISDZXLY-QANDDYDISA-N 317.797 4.471 30 40 DIEB O=C(/C=C/c1ccccc1OC(F)(F)F)c1ccc(O)cc1 12798148 RMGSLYBWDHIUJO-JXMROGBWSA-N 308.255 4.187 30 40 DIEB C=CCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S 15229489 CXQISXLKXYVVQK-UVTDQMKNSA-N 303.452 4.197 30 40 DIEB O=C1/C(=C/c2ccc(-n3ccnc3)cc2)CSc2ccccc21 32717096 WLJMXFNNQJWFCD-RVDMUPIBSA-N 318.401 4.244 30 40 DIEB COc1cc([N+](=O)[O-])ccc1N=Cc1c(O)ccc2ccccc12 254385541 YJPXXEVMOCJNRH-UHFFFAOYSA-N 322.320 4.213 30 40 DIEB N#CC(C#N)[C@H](CC(=O)c1cccs1)c1ccccc1Cl 1262456 YBTFOYKMPSDHEN-ZDUSSCGKSA-N 314.797 4.421 30 40 DIEB N#CCSc1ncnc2scc(-c3ccc(F)cc3)c12 1942573 KHIWUPCHGWJXQG-UHFFFAOYSA-N 301.371 4.113 30 40 DIEB FC(F)(F)c1ccccc1/C=N/Nc1nc2ccccc2o1 4965945 QERMADQGXXKRTE-DJKKODMXSA-N 305.259 4.293 30 40 DIEB C/C(=N\N1[C@H](C)CCC[C@H]1C)c1ccc(Cl)c([N+](=O)[O-])c1 5788815 AXYKYOFNSMEQJL-MFHJMHSHSA-N 309.797 4.235 30 40 DIEB N#Cc1cc([N+](=O)[O-])ccc1Nc1cccc2c(O)cccc12 8703026 BAWQYERZUTUNAI-UHFFFAOYSA-N 305.293 4.069 30 40 DIEB CSc1nc(NC(C)C)c(C#N)c(-c2ccc(Cl)cc2)n1 19820502 OPOUBIHKXAIMGT-UHFFFAOYSA-N 318.833 4.211 30 40 DIEB O=C(/C=N/OCc1cccc2ccccc12)Nc1ccc(F)cc1 29426719 URDRBUFOLVHNAP-CIAFOILYSA-N 322.339 4.120 30 40 DIEB N#Cc1ccc(OCCSCc2cccc(F)c2F)cc1 69454377 CGEPYUDDHAXBHQ-UHFFFAOYSA-N 305.349 4.149 30 40 DIEB C=CCSc1ccccc1C(=O)Nc1cccc(C(C)=O)c1 219806118 HHVYSKIOCBWEDN-UHFFFAOYSA-N 311.406 4.420 30 40 DIEB C=CCc1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1C 551537 HEIYMMZPSQPMFS-UHFFFAOYSA-N 322.433 4.455 30 40 DIEB CCOc1cc2c(cc1/C=C/C(=O)c1cccc(O)c1)O[C@H](C)C2 8322471 JTIMGYNVMCKSTB-SBDDDAINSA-N 324.376 4.010 30 40 DIEB CCN(C(=O)c1cccc(C#N)c1)c1cccc2ccccc12 20027648 ZLHIVYQUKIKHGX-UHFFFAOYSA-N 300.361 4.378 30 40 DIEB C=CCn1c(C)cc(C(=O)Cn2cnc3cc(C)c(C)cc32)c1C 25219043 NBSZKMZOWFAGJH-UHFFFAOYSA-N 321.424 4.140 30 40 DIEB C[C@@H](Oc1ccc(/C=N/c2ccc(F)c(Cl)c2)cc1)C(=O)O 39557386 HXQVXHSNJLYQLW-XTTRTJGBSA-N 321.735 4.082 30 40 DIEB C=CCOc1ccccc1CNc1cccnc1Br 97143599 WJQGGQXDTOUJFG-UHFFFAOYSA-N 319.202 4.021 30 40 DIEB Nc1cc(/N=C/c2ccco2)cc(-c2nc3ccccc3o2)c1 5338681 IASXYBWJZFQYGV-RGVLZGJSSA-N 303.321 4.421 30 40 DIEB O=C(O)c1cc(N/N=C/c2cccc(Cl)c2)ccc1Cl 5417113 SJCQZPSAOOMJMO-CAOOACKPSA-N 309.152 4.138 30 40 DIEB N#CC1(c2ccccc2)CCC(NCc2ccccc2F)CC1 9595476 DBAYMQPKJNRCCL-UHFFFAOYSA-N 308.400 4.319 30 40 DIEB Cc1cn2c(/C=C/C(=O)c3ccc(F)cc3)c(C)nc2s1 12541271 AGJJDDVEYCTFHS-BQYQJAHWSA-N 300.358 4.048 30 40 DIEB Cc1ccc(/N=C/c2ccccc2I)cc1 408550630 IMOROSOMLOMZPL-MHWRWJLKSA-N 321.161 4.350 30 40 DIEB CCCCCCCNC(=O)C(=O)Nc1ccc(C(C)(C)C)cc1 408709005 OAJOXULUXYEQGV-UHFFFAOYSA-N 318.461 4.009 30 40 DIEB Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1cccc(O)c1 226546 XAELHLZFGGRTPL-REZTVBANSA-N 320.732 4.027 30 40 DIEB Brc1ccc2[nH]cc(/C=N/N3CCCCCC3)c2c1 1730483 CDCSNOYDGKIASW-WOJGMQOQSA-N 320.234 4.140 30 40 DIEB CCCNc1c(CCC)c(C)c(C#N)c2nc3ccccc3n12 6294304 MLPQJKQSTSGFDP-UHFFFAOYSA-N 306.413 4.442 30 40 DIEB C[C@H](C#N)Sc1nc(Nc2ccccc2)c2ccccc2n1 8189856 ZKCIWUGVHFURDM-GFCCVEGCSA-N 306.394 4.378 30 40 DIEB COc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1 9195083 UFYNMBPQUZVYIX-GIJQJNRQSA-N 309.196 4.126 30 40 DIEB N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NCc1ccco1 20446637 ZIDLABKBJJWHNC-VMPITWQZSA-N 309.300 4.061 30 40 DIEB COc1ccc(C(=O)/C=C/Nc2cc(C)ccc2C)cc1OC 32194253 VBECPWFFBPPUIY-MDZDMXLPSA-N 311.381 4.129 30 40 DIEB C[C@@H](Oc1ccc(/C=N/c2cccc3ccccc23)cc1)C(=O)O 59679736 UXGMPIKAPDHPKQ-CNRHGSOZSA-N 319.360 4.442 30 40 DIEB FC(F)(F)c1cccc(/C=N/Nc2nncc3ccccc23)c1 6238064 XNEFDLHFJUEJHD-AWQFTUOYSA-N 316.286 4.095 30 40 DIEB CCOc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1Cl 30830651 BLLAOUBHZNBCNH-UHFFFAOYSA-N 314.772 4.057 30 40 DIEB CCn1c(=O)c(/C(C)=N/c2ccc(C)cc2)c(O)c2ccccc21 101513748 QYHRQJGYUCCNPD-KGENOOAVSA-N 320.392 4.176 30 40 DIEB Cc1cccc(-n2cccc2/C=N/OCc2ccccc2C#N)c1 408597402 YWUDQQOXWVTMSS-HYARGMPZSA-N 315.376 4.208 30 40 DIEB C=C1CC[C@@H](C(C)C)[C@H]2[C@H]1CC[C@]21[C@@H](C)CC[C@H](O)[C@@]1(C)O 1077996690 LLMSCRZKAZKYED-HAXSJCRZSA-N 306.490 4.163 30 40 DIEB biogenic COc1cccc(/C=C/C(=O)c2cccc(Br)c2)c1 5127977 MZGZWEDIOIEKMI-CMDGGOBGSA-N 317.182 4.354 30 40 DIEB C=CCOc1ccc(NC(=O)[C@H](CC)Oc2ccccc2)cc1 8104665 PFTLGNMBBLPMRG-SFHVURJKSA-N 311.381 4.048 30 40 DIEB CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)Nc1ccccn1 30882578 KIRIQXQPQLRCHZ-IKGGRYGDSA-N 311.429 4.178 30 40 DIEB biogenic,in-vitro CC[N+](/C=C\C(=O)c1cccc(Br)c1)(CC)CC 33374211 DGVIZAQMBYCGKG-KHPPLWFESA-N 311.243 4.022 30 40 DIEB C[C@H](c1ccccc1)n1cnnc1SCc1ccccc1C#N 48356066 JUPFDVKEUWPESN-CQSZACIVSA-N 320.421 4.051 30 40 DIEB CC(=O)Nc1ccc(/N=C/c2cccn2-c2ccccc2)cc1 59249814 NNILSPSOHXTSJL-XSFVSMFZSA-N 303.365 4.186 30 40 DIEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1cccc(O)c1 60062644 SLSGGMURPLTKEH-VAWYXSNFSA-N 318.376 4.091 30 40 DIEB COc1cc(/C=N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)ccc1O 102423735 FCFUFHMBJWTHIT-CJUIPYLISA-N 300.402 4.022 30 40 DIEB C[C@]12C[C@H](F)C(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H]1CC[C@@]2(C)O 263602280 MCBUDGHRLJAMOZ-BPVGNJIUSA-N 318.432 4.137 30 40 DIEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CCC[C@@H]2O 4727214 FFZVTLPCFSOGJI-FGSPNWDHSA-N 302.458 4.269 30 40 DIEB CC[C@@H](C)C(=O)[C@@H](C#N)c1nc(-c2ccc(OC)cc2)cs1 58305043 MWSJJAFIJDZTQZ-BXUZGUMPSA-N 314.410 4.041 30 40 DIEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccsc1 60062649 FDSKXONNLAOGFK-CMDGGOBGSA-N 308.406 4.447 30 40 DIEB COc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)cc1OC 89464850 QWRRAOPDXMILAB-UHFFFAOYSA-N 322.389 4.366 30 40 DIEB Cc1cc([N+](=O)[O-])ccc1/N=C\c1ccc(Cl)c([N+](=O)[O-])c1 100203423 JVPIANCRNNSYMQ-PXNMLYILSA-N 319.704 4.215 30 40 DIEB Cc1cc(C)cc(CSCC(=O)Nc2ccc(CC#N)cc2)c1 119719194 YEUNAIFLOPTAQQ-UHFFFAOYSA-N 324.449 4.241 30 40 DIEB C=CCOC(=O)c1cc(-n2cccc2)ccc1N1CCCC[C@@H]1C 226278640 RJXGQNOADPTXRZ-INIZCTEOSA-N 324.424 4.199 30 40 DIEB COc1ccc(-c2cc(C#N)c(NC(=O)c3ccccc3)o2)cc1 144030 RQRFQSROKRSVBW-UHFFFAOYSA-N 318.332 4.079 30 40 DIEB COc1ccc(/C=C2\CCc3c(C)cc(C)cc3C2=O)cc1O 3582419 JEIPQWFSVDXUJQ-XNTDXEJSSA-N 308.377 4.230 30 40 DIEB Cc1ccc(SCC(=O)Nc2sc(C)c(C)c2C#N)cc1 4570335 KHJGXJXRUGEIJY-UHFFFAOYSA-N 316.451 4.276 30 40 DIEB N#Cc1ccc(-c2ccccc2)nc1SC(=O)c1ccco1 6393158 HDWLRNKIPQDNSW-UHFFFAOYSA-N 306.346 4.146 30 40 DIEB O=C(/C=C/c1ccsc1)c1ccc(N2CCCC2)c(F)c1 7586555 HOIXPWMUUBXAOZ-ZZXKWVIFSA-N 301.386 4.384 30 40 DIEB Oc1cccc(-c2csc(N/N=C/c3cccc(F)c3)n2)c1 8513140 OBKBFCCEYOYBQW-GIJQJNRQSA-N 313.357 4.101 30 40 DIEB Cc1ccc(C(=O)[C@@H](C#N)c2ccc(C(F)(F)F)cn2)c(C)c1 40089629 LEZNALQXFGEWPU-AWEZNQCLSA-N 318.298 4.207 30 40 DIEB CCCCCCCCNC(=O)/C=C/c1ccc(OC)c(OC)c1 3149734 LPIGAIMWXCVOJB-ACCUITESSA-N 319.445 4.194 30 40 DIEB C=CCNCc1cccc(OC)c1OCc1ccccc1Cl 8495580 ZZPPNFPSEHTWMX-UHFFFAOYSA-N 317.816 4.203 30 40 DIEB COc1ccccc1[C@H](C)N(C)Cc1cn2ccccc2c1C#N 32825423 JSVZWSXAQDMTGJ-HNNXBMFYSA-N 319.408 4.013 30 40 DIEB COc1ccc(/C=C2/CCC(=C(SC)SC)C2=O)cc1 33426829 KDPRFAAFGQHLEB-BENRWUELSA-N 306.452 4.379 30 40 DIEB Oc1ccc(Br)cc1/C=N/[C@H]1CCc2ccccc21 57411993 ONCKQELISQQWEM-ZNBBLSJYSA-N 316.198 4.261 30 40 DIEB C/C(=N/c1ccc(N(C)C)cc1)c1cnc(-c2ccncc2)s1 100907244 UVHVFQXNTVIHJP-BKUYFWCQSA-N 322.437 4.412 30 40 DIEB CC(=O)c1sc(N/N=C/c2cccc3ccccc23)nc1C 15229537 XHRVIZNKKLCYRB-VCHYOVAHSA-N 309.394 4.253 30 40 DIEB Cc1nnc([C@H](C)Nc2ccc(Oc3cccc(C#N)c3)cc2)o1 79030912 SOTLXMIEROPMAZ-LBPRGKRZSA-N 320.352 4.215 30 40 DIEB C(=N\CC/N=C\c1c[nH]c2ccccc12)\c1c[nH]c2ccccc12 104264001 CCQRXDIXFASIRB-IINORCHSSA-N 314.392 4.187 30 40 DIEB COc1ccc([C@@H](CC#N)[C@@H](C#N)c2cccc(F)c2)cc1OC 133261 CKRWLHFLYBSRAA-SJORKVTESA-N 324.355 4.148 30 40 DIEB C=C(C)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O 9762353 OUZYBKKAGKGRDK-UHFFFAOYSA-N 302.424 4.071 30 40 DIEB C/C(=N\OC(=O)c1cccs1)[C@H]1C[C@H]1c1ccc(F)cc1 12350805 INXOPCBIJBXJMF-BCZDJZIOSA-N 303.358 4.224 30 40 DIEB COc1cccc(/C=C2\CSc3c(F)cccc3C2=O)c1 15662157 GENCDFHCOPLBQB-XYOKQWHBSA-N 300.354 4.206 30 40 DIEB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)o1 19708128 VODMZOFVPVXYQT-UHFFFAOYSA-N 309.756 4.424 30 40 DIEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(-c3ccccc3)o2)cc1 408913967 WLELXDDFSSVFLE-PDGQHHTCSA-N 307.309 4.301 30 40 DIEB COc1ccc(/C=N/c2c(C)nn(-c3ccccc3)c2C)cc1 408978002 XOHDYRGAVBIIJJ-DEDYPNTBSA-N 305.381 4.248 30 40 DIEB C[C@H](C#N)OC(=O)c1cc(-c2cccs2)nc2ccccc12 3425459 QEVDHCZESFBGKH-LLVKDONJSA-N 308.362 4.032 30 40 DIEB COc1cc(C#N)ccc1OCc1cc2ccccc2nc1Cl 6607827 HIBIEAFIUSQYQK-UHFFFAOYSA-N 324.767 4.347 30 40 DIEB O=C(O/N=C(/Cc1ccccc1)c1ccccc1)c1ccccc1 8637902 DZPXNVNSHUXZGC-XDOYNYLZSA-N 315.372 4.490 30 40 DIEB CC[C@@H](N/C(=N\C#N)SC)c1ccc(Cl)c(Cl)c1 13998709 BQTHJQHFCNEYJJ-LLVKDONJSA-N 302.230 4.234 30 40 DIEB C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 59528130 GTGHOZSZMIUVEG-RXRZZTMXSA-N 314.469 4.291 30 40 DIEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/c2ccc(O)cc2)o1 408961956 VZHQZFCHAAYLSI-RGVLZGJSSA-N 321.332 4.409 30 40 DIEB C[C@H](Nc1nc2c(cc1C#N)CCCC2)c1ccc(Cl)cn1 518760952 SQDOKPSHMZJPHO-NSHDSACASA-N 312.804 4.054 30 40 DIEB C[C@H]1CCc2sc(NC(=O)C3CCCCC3)c(C#N)c2C1 2769218 USSUNOPKLXMHMS-NSHDSACASA-N 302.443 4.263 30 40 DIEB C=CCN(CC=C)C(=O)c1csc(Nc2ccccc2C)n1 4687929 KFBYIJXTPSGWCJ-UHFFFAOYSA-N 313.426 4.009 30 40 DIEB CS/C(=N/C#N)S/C=C/C(=O)c1cccc2ccccc12 5527636 QLWCLXSQTYEDPY-SZFGMXQASA-N 312.419 4.469 30 40 DIEB O/N=C(/CCC/C(=N\O)c1ccc(F)cc1)c1ccc(F)cc1 100514293 LKCRVSJZLQAMSA-ARHRGINZSA-N 318.323 4.192 30 40 DIEB CC1(C)OB(c2ccc(CC3CCCCC3)cc2)OC1(C)C 169975069 ZBEAZCIIZXRBKB-UHFFFAOYSA-N 300.251 4.109 30 40 DIEB Cc1cc(C)c(O)c(/N=C/c2cc(Br)ccc2O)c1 271978 VBBDNUHLWUKFFR-CAOOACKPSA-N 320.186 4.228 30 40 DIEB O=C(/C=C/c1ccc2c(c1)OCO2)/C=C/c1c[nH]c2ccccc12 4293426 DPQZWZDFCKLCSG-OCIXRKKMSA-N 317.344 4.192 30 40 DIEB O=C(/C=C/c1cc(Br)cs1)c1ccc(O)cc1 5128147 IZZKXBFASMULEH-AATRIKPKSA-N 309.184 4.112 30 40 DIEB O=C(/C=C/c1sccc1C1OCCO1)c1ccc(Cl)cc1 5252624 PTGGSRHFJQGPLB-AATRIKPKSA-N 320.797 4.343 30 40 DIEB COc1ccc(C(=O)O/N=C2\CCC\C2=C\c2ccccc2)cc1 6411177 JPEHXBNJNKFMBG-UTZARXLKSA-N 321.376 4.476 30 40 DIEB C#CCSc1nc2ccccc2n1C(=O)/C=C\c1ccccc1 15441605 AWYLKVSTRWMRAJ-SEYXRHQNSA-N 318.401 4.115 30 40 DIEB C(=N\N=C\c1ccc(OCc2ccccc2)cc1)\c1ccco1 16919258 HDIVFVPKKNQJMH-NAWSQEDCSA-N 304.349 4.312 30 40 DIEB CC(C)c1ccc(S(=O)(=O)NN=C2CCCCCCC2)cc1 17056264 VDZPPCVAMQIXKJ-UHFFFAOYSA-N 322.474 4.189 30 40 DIEB N#Cc1c(CSc2nc3ccccc3o2)cn2ccccc12 58177663 PRQNHMXBBFCGCR-UHFFFAOYSA-N 305.362 4.244 30 40 DIEB C[C@@H](CC(=O)[C@@H](C#N)c1nc2ccccc2o1)c1ccccc1F 71862768 WTXYLNXXCVYMOY-GXTWGEPZSA-N 322.339 4.337 30 40 DIEB CCc1ccc(C)[n+](Cc2ccc(-c3ccccc3C#N)cc2)c1 74181592 QMDUBVWZKSRYSZ-UHFFFAOYSA-N 313.424 4.432 30 40 DIEB C#CCOC(=O)/C=C/c1ccc(-c2cccc(Cl)c2C)o1 226256662 PERGCSAFNNPAQL-CSKARUKUSA-N 300.741 4.098 30 40 DIEB O=[N+]([O-])c1ccc(/N=C\c2ccc(N3CCCC3)c(F)c2)cc1 409074445 LRRWYMJCRHMZAO-UNOMPAQXSA-N 313.332 4.085 30 40 DIEB C#CCOc1c(CC=C)cc(CNc2cccc(C)c2)cc1OC 409112890 MGXAKILDASAYES-UHFFFAOYSA-N 321.420 4.356 30 40 DIEB COc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1 1387398 XFVSNTJKANPRFA-UHFFFAOYSA-N 319.389 4.175 30 40 DIEB COc1ccc(OC)c(C(=O)/C=C/c2c(F)cccc2Cl)c1 7015622 RMNTVESZGDBHLH-BQYQJAHWSA-N 320.747 4.392 30 40 DIEB N#Cc1ccc(CN2CCC(c3nc4ccccc4o3)CC2)cc1 13985505 LWSQUDUNSIPLHB-UHFFFAOYSA-N 317.392 4.079 30 40 DIEB CCc1ccccc1Nc1nnc(SCCCC#N)s1 16328781 RBQAGNYKGUEUKN-UHFFFAOYSA-N 304.444 4.240 30 40 DIEB CCOc1ccc([C@@H]2CCCN2Cc2ccc(C#N)cc2F)cc1 57446877 GHBNROZCFAORAW-FQEVSTJZSA-N 324.399 4.433 30 40 DIEB CC(C)(C)OC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F 1565661217 RFIQOLYNXNGKBU-UHFFFAOYSA-N 314.197 4.161 30 40 DIEB CC(Nc1ccc2ccccc2c1)=C1C(=O)CC(C)(C)CC1=O 504198 SIAWSKHAMBXEPI-UHFFFAOYSA-N 307.393 4.484 30 40 DIEB CCc1ccc(/C=N\n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1 1302455 AWSSWYVBDWKJLL-UNOMPAQXSA-N 322.437 4.361 30 40 DIEB N#Cc1cccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1 6494291 RJBFPVOVPKRLDI-UHFFFAOYSA-N 305.164 4.046 30 40 DIEB C[C@@H](C#N)Sc1nc(C2CCCCC2)n(-c2ccccc2)n1 6845617 KRZKYKHSHFMXIZ-ZDUSSCGKSA-N 312.442 4.319 30 40 DIEB COc1ccc(/C=C/C(=O)c2ccccc2C(F)(F)F)cc1O 7739279 DKKGKJWDYYHYBL-SOFGYWHQSA-N 322.282 4.316 30 40 DIEB C=C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@]21C 104395615 BFJGDRRSEQORFA-ALGQRKQJSA-N 312.453 4.468 30 40 DIEB CCCC[C@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 245239577 KPPPEIDHPGRPFO-BJSUFBGJSA-N 306.446 4.308 30 40 DIEB Cc1ccccc1/C=N/c1ccc([N+](=O)[O-])cc1Br 4599793 CDSJCNQZWLROGE-CXUHLZMHSA-N 319.158 4.416 30 40 DIEB COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1 5128798 RSWWQJNMOSIIDP-BJMVGYQFSA-N 317.182 4.354 30 40 DIEB N#Cc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1 13004613 SEOMHNZLNMVGAZ-UHFFFAOYSA-N 321.405 4.013 30 40 DIEB CC/C(C[C@H](C)CC)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 14921475 JWVDFZSJYAVMMW-BXSDCGNMSA-N 308.338 4.117 30 40 DIEB O=[N+]([O-])c1cccc(/N=C\c2ccc(N3CCCC3)c(F)c2)c1 409091586 VIALLASZJVIHOL-UNOMPAQXSA-N 313.332 4.085 30 40 DIEB FC(F)(F)CNc1cccc(OCC(F)(F)C(F)(F)F)c1 1083811701 GEXFATZGZKEVGH-UHFFFAOYSA-N 323.183 4.237 30 40 DIEB CCCCCCCc1nnc(NC(=O)c2cccs2)s1 2070420 GMGMOAVIAFWJMD-UHFFFAOYSA-N 309.460 4.365 30 40 DIEB CCOc1ccc2nc(SCc3ccccc3C#N)[nH]c2c1 5267459 GUMKUJRANQWHRY-UHFFFAOYSA-N 309.394 4.126 30 40 DIEB CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cccc(C#N)c1 5510259 KRIFDTHPVQGANJ-UHFFFAOYSA-N 319.191 4.137 30 40 DIEB Cc1ccccc1[C@@H]1S/C(=N\c2ccccc2Cl)NC1=O 11690322 CDEGNMWONZNPKH-AWEZNQCLSA-N 316.813 4.240 30 40 DIEB C=CCCC(=O)N1CCC(c2nc(C(C)(C)C)cs2)CC1 89725227 SCBHSHSCXMJIMX-UHFFFAOYSA-N 306.475 4.113 30 40 DIEB C[C@@H](N[C@@H]1CCCC[C@]1(O)C#Cc1ccccc1)c1ccccc1 95951410 AARQIPNIUYKDTQ-QIJUGHKUSA-N 319.448 4.063 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N/O 118917713 CWINRPKWTQFSKW-DVWSFBLHSA-N 305.462 4.220 30 40 DIEB Cc1ccc(Cc2c(N)cc(C#N)n2Cc2ccc(F)cc2)cc1 225855232 VHUBGVJGFCPFAS-UHFFFAOYSA-N 319.383 4.029 30 40 DIEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(C)c3)S2)cc1 408760168 SUOKXHQDIBNSOQ-WJDWOHSUSA-N 308.406 4.195 30 40 DIEB O=C1/C(=C/c2ccc(Cl)c(Cl)c2)Oc2cc(O)ccc21 534368 OHOVNTHJZSHTTR-NSIKDUERSA-N 307.132 4.315 30 40 DIEB biogenic CCOc1cccc(C(=O)Nc2sc(C)c(CC)c2C#N)c1 2760825 WMADVLGIXJTLDY-UHFFFAOYSA-N 314.410 4.142 30 40 DIEB O=C1C(=Cc2c(Cl)cccc2Cl)C(=O)c2ccccc21 4655741 QUCLXNDVBFVXQZ-UHFFFAOYSA-N 303.144 4.456 30 40 DIEB COc1ccc(C(=O)/C=C\c2cccc(Cl)c2)c(OC)c1 32205551 XLVBMVAQISLZON-TWGQIWQCSA-N 302.757 4.253 30 40 DIEB N#CC1(c2ccccc2)CCN(Cc2ccc(F)c(F)c2)CC1 38638720 WBLLLWKRCKFNFG-UHFFFAOYSA-N 312.363 4.022 30 40 DIEB CCOc1cc(/C=N/Nc2cc(C)nc3ccccc23)ccc1O 41127741 YTYGXLXDHZBCHT-UDWIEESQSA-N 321.380 4.094 30 40 DIEB C=CCc1cc(C(=O)N[C@H]2CCCc3ccccc32)ccc1OC 44901841 VHAWIAOKPUXMEQ-IBGZPJMESA-N 321.420 4.231 30 40 DIEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/Nc1c(F)c(F)nc(F)c1F 103390326 DOVAPWKKNHJXIX-KJXHVPNESA-N 313.298 4.028 30 40 DIEB C=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 123425776 VFHDKUZLECTSQR-JRRMKBMNSA-N 318.501 4.307 30 40 DIEB C#CCOc1c(Cl)cc(CNc2cccc(C)c2)cc1OC 409117880 RMLHXHYXENELLP-UHFFFAOYSA-N 315.800 4.281 30 40 DIEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3)S2)cc1 5376261 PKHCKRLREGLULP-VBKFSLOCSA-N 308.406 4.141 30 40 DIEB O=C(/C=C/c1cccc(F)c1)c1ccc(Br)cc1 6888831 AWNPVZDWAXOGEM-RUDMXATFSA-N 305.146 4.484 30 40 DIEB CCN(CC)c1ccc(/N=C(/C#N)C(=O)c2ccccc2)cc1 16678491 PMZLNPLZAMVKQW-UZYVYHOESA-N 305.381 4.012 30 40 DIEB Cc1csc([C@H](C#N)C(=O)CCc2ccc3ccccc3c2)n1 54428352 RECLMSYOFQNEIL-QGZVFWFLSA-N 320.417 4.414 30 40 DIEB COC(=O)c1cccc(/N=C/c2cccn2-c2ccccc2)c1C 59302130 IMDRPQHMFWXMFW-KGENOOAVSA-N 318.376 4.323 30 40 DIEB CN(C)c1ccc(/C=N\c2ccc(Cc3ccncc3)cc2)cc1 104165724 GZGIZKWMSRXKIM-KQWNVCNZSA-N 315.420 4.489 30 40 DIEB C=CCOC(=O)/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1 226256496 DKZKVAILNIFGEU-VMPITWQZSA-N 306.720 4.482 30 40 DIEB Cc1ccc(/N=C\c2ccc(N3CCOCC3)cc2C)c(C)c1 409097460 NHFFGMSISVHOOI-STZFKDTASA-N 308.425 4.199 30 40 DIEB O=C(c1ccccc1)c1ccc(/N=C/c2ccccc2O)cc1 46395 NJIDMUYXBWZOOT-KGENOOAVSA-N 301.345 4.374 30 40 DIEB CCn1cc(/C=C2\Oc3cc(O)cc(C)c3C2=O)c2ccccc21 11865315 MSAJBMSIORFCRF-NVMNQCDNSA-N 319.360 4.291 30 40 DIEB biogenic O=C1/C(=C\c2coc3ccccc3c2=O)Sc2ccccc21 16525173 YUHDXERREPZSOC-CXUHLZMHSA-N 306.342 4.123 30 40 DIEB C=CCOc1ccc(NC(=O)c2ccc(OCC)c(C)c2)cc1 223412701 QXJRGHRIESEGSP-UHFFFAOYSA-N 311.381 4.211 30 40 DIEB N#C[C@H]1CCC[C@](CCc2ccccc2)(c2ccccc2)C1=O 1564931 CQZPUJPZJWTUIE-NQIIRXRSSA-N 303.405 4.450 30 40 DIEB COc1cc(/C=C/C(=O)c2ccc(C)o2)ccc1OC(F)F 4834066 YYOIGLFBFKEDGX-GQCTYLIASA-N 308.280 4.094 30 40 DIEB N#C[C@]1(c2ccccc2)CCc2c(sc3[nH]cnc(=S)c23)C1 6062033 CSDYJNWAEZOYTE-KRWDZBQOSA-N 323.446 4.304 30 40 DIEB N#Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)c(F)c1 14258253 IHTVSHVUMXESQE-UHFFFAOYSA-N 309.127 4.256 30 40 DIEB O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\c1cccs1 18098811 SWUCJZLINQKBBX-WQLSENKSSA-N 320.826 4.293 30 40 DIEB C#Cc1cccc(N[C@@H](C)C(=O)Nc2cccc(Cl)c2C)c1 24977134 UJUAMGCSRZTESB-ZDUSSCGKSA-N 312.800 4.069 30 40 DIEB C=CCc1c(C)nc2c(-c3cccc(Cl)c3)c(C)nn2c1O 101328614 XRGWENXEULGDBI-UHFFFAOYSA-N 313.788 4.101 30 40 DIEB O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)c(Cl)c2)ccc1O 408963090 MLBAZPOGOKTORG-APSNUPSMSA-N 311.124 4.358 30 40 DIEB COc1ccccc1C(=O)[C@H]1O[C@@H]1c1ccc(Cl)cc1Cl 1714700 QXAFAPYLVMDOHM-HZPDHXFCSA-N 323.175 4.325 30 40 DIEB CSc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1 4922011 PBHIPKHFSRFQAE-RQZCQDPDSA-N 320.801 4.206 30 40 DIEB CCOc1cc(/C=C/C(=O)c2cc3ccccc3o2)ccc1O 5866194 MUPKTJYWQLAZJB-CSKARUKUSA-N 308.333 4.433 30 40 DIEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1 7669697 CZZBYODBSJIYDX-CQSZACIVSA-N 322.408 4.262 30 40 DIEB CCCOc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 7743702 KJRZELUIWCUZIL-WEVVVXLNSA-N 310.349 4.100 30 40 DIEB O=C(O/N=C(\Cc1ccccc1)c1ccccc1)c1ccccc1 13407521 DZPXNVNSHUXZGC-LSDHQDQOSA-N 315.372 4.490 30 40 DIEB N#CC1(c2ccccc2)CCN(CCCc2ccccc2)CC1 39199435 XYOLVZKHEFSPGO-UHFFFAOYSA-N 304.437 4.177 30 40 DIEB Cc1ccc(Cn2c(C#N)cc(N)c2Oc2ccccc2C)cc1 225879456 PXCJWBABBDZQNF-UHFFFAOYSA-N 317.392 4.399 30 40 DIEB C[C@]12C[C@H](F)C(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@H]1CC[C@]2(C)O 263602283 MCBUDGHRLJAMOZ-SGTGQSRGSA-N 318.432 4.137 30 40 DIEB C=CCOc1cccc(C(=O)Nc2nc3ccccc3s2)c1 4502198 YZXPOFISMIIEPP-UHFFFAOYSA-N 310.378 4.113 30 40 DIEB O/N=C1\CC/C=C/CC/C=C/CC[C@@H]1SC1=NCCS1 5535513 NOMMIJASTOZFRS-QWOSEAJVSA-N 310.488 4.488 30 40 DIEB Cc1ccc(Nc2nnc(S[C@H](C)C#N)s2)cc1Cl 8756262 PXLILRDURDSBIK-MRVPVSSYSA-N 310.835 4.248 30 40 DIEB Cc1ccc(/N=C2\NC(=O)/C(=C/C=C/c3ccco3)S2)c(C)c1 13810834 WMWRRXITUYHYFV-JLJGJNDSSA-N 324.405 4.344 30 40 DIEB CCN(CC)c1ccc(/N=C2/C=CC(=O)c3ccccc32)cc1 18006541 GFZAEDHEVXNEEA-VZCXRCSSSA-N 304.393 4.406 30 40 DIEB Cc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2onc(C)c21 21660292 WTLCBDLJZROFCA-KRWDZBQOSA-N 322.408 4.492 30 40 DIEB Cc1sc(NC(=O)N[C@H](C)c2cccs2)c(C#N)c1C 24564018 SQGWAOKIZYEKKI-SECBINFHSA-N 305.428 4.181 30 40 DIEB CC(C)=N/N=C(/NCc1ccccc1)SCc1ccccc1 5631520 ZOPOCRDGRFGFAN-UHFFFAOYSA-N 311.454 4.461 30 40 DIEB O/N=C1C(=C\c2ccccc2)/CCC[C@@H]/1[C@H](NO)c1ccccc1 8653100 ZRUMPUDVEPDHPW-BKVCFYNMSA-N 322.408 4.420 30 40 DIEB N#Cc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 8830910 XDURZTBVJYRMOV-UHFFFAOYSA-N 324.723 4.086 30 40 DIEB CCCCCC(/C=N\Nc1nc(=O)cc(C)[nH]1)=C/c1ccccc1 31667491 PJLHLMWDNLVTGO-FOQYTUSPSA-N 324.428 4.140 30 40 DIEB CC(C)(C)c1ccc(-c2c3c([nH]c(=O)c2C#N)CCCC3)cc1 41536881 XNTFMJODAWGWBY-UHFFFAOYSA-N 306.409 4.090 30 40 DIEB CCc1cc(C#N)c(NC(=O)[C@H]2CCCc3ccccc32)s1 79263610 JPEGYFVIZWTUOH-INIZCTEOSA-N 310.422 4.241 30 40 DIEB Cc1ccc(CNc2oc(Cc3ccccc3)nc2C#N)cc1 352187 QAWJLRLUKWNKOF-UHFFFAOYSA-N 303.365 4.058 30 40 DIEB CN(Cc1ccccc1)c1oc(/C=C/c2ccccc2)nc1C#N 4186477 VAYCDEGOWBXZIO-OUKQBFOZSA-N 315.376 4.353 30 40 DIEB C#CCOc1ccc(CNc2cc(Cl)ccc2C)cc1OC 4680841 CJACULBWDVPTQW-UHFFFAOYSA-N 315.800 4.281 30 40 DIEB CO/N=C1\C[C@@H](C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)cc21 5211821 YPIJPSLKDLRPHL-CKZKCJOCSA-N 323.440 4.374 30 40 DIEB COc1ccc(C(=O)/C=C/c2ccc(OC(F)F)cc2)c(F)c1 6230083 AVJMUVQEDMFHIG-RUDMXATFSA-N 322.282 4.332 30 40 DIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1sccc1C 20672532 GBZWMWCSOPBCMK-INIZCTEOSA-N 323.421 4.284 30 40 DIEB CCOc1ccc(C(=O)/C=C/Nc2cc(F)ccc2F)cc1 51318835 ZEQMNDOMAVBMQT-MDZDMXLPSA-N 303.308 4.172 30 40 DIEB N#Cc1cccc(NC(=S)Nc2cccc(Cl)c2F)c1 71326184 LOBLRQUBQOKFSO-UHFFFAOYSA-N 305.765 4.160 30 40 DIEB COc1ccc(NC(=O)C2(c3ccccc3)CCCC2)c(C#N)c1 225676001 TYLQPMLDKBDCDU-UHFFFAOYSA-N 320.392 4.017 30 40 DIEB C[C@@H]1CCc2sc(NC(=O)c3ccccc3F)c(C#N)c2C1 4070066 ZYAPCALFEPLAHL-SNVBAGLBSA-N 314.385 4.136 30 40 DIEB c1ccc2c(c1)C(=NNc1nncc3ccccc13)c1ccccc1-2 4659164 OULVCUAHHVEUBB-UHFFFAOYSA-N 322.371 4.475 30 40 DIEB COc1ccc(O)c(/C=N/Nc2ccc(Cl)c(Cl)c2)c1 4925404 QKMRANGWNFBZGM-CAOOACKPSA-N 311.168 4.154 30 40 DIEB C[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(C#N)cc1 14738630 APNBKXOQEZBGAI-AWEZNQCLSA-N 316.360 4.117 30 40 DIEB N#Cc1c(N2CCCCC2)nc(-c2ccccc2)c2c1CCCC2 20827077 WILKLAHFJPJHDP-UHFFFAOYSA-N 317.436 4.489 30 40 DIEB CCOc1cc(/C=N\O)cc(Cl)c1OCc1cccc(F)c1 100250339 QWQSTQAGQZAFOM-OCKHKDLRSA-N 323.751 4.265 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1cc(C)ccc1C 408739836 GAXILIOMULJESY-RONKMWSCSA-N 305.381 4.045 30 40 DIEB O=C(/C=C/O/C=C/C(=O)c1ccc(F)cc1)c1ccc(F)cc1 2146223 CATOHGSJDSHEKL-WGDLNXRISA-N 314.287 4.074 30 40 DIEB Cc1ccccc1-n1c(C)nnc1SCc1cccc(C#N)c1 4357713 TWLZCWUPKPLMQT-UHFFFAOYSA-N 320.421 4.048 30 40 DIEB C=CCOc1cc2c(cc1[C@@H](C)c1ccccc1OC)OCO2 6437495 HSQOTBFHTVOUBN-ZDUSSCGKSA-N 312.365 4.141 30 40 DIEB Cc1nc2ccc(/N=C/c3cccc(Br)c3)cc2[nH]1 13233489 PPHYBZQDLWYOHF-RQZCQDPDSA-N 314.186 4.384 30 40 DIEB N#Cc1c(NCc2ccco2)nc(-c2ccco2)c2c1CCCC2 20572932 XDQXZBPMTPAJNR-UHFFFAOYSA-N 319.364 4.297 30 40 DIEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1ccccc1Cl)C2 4869930 DYFAXBUFQVONOC-KSSFIOAISA-N 303.833 4.339 30 40 DIEB N#Cc1ccsc1NC(=O)CCCSc1ccccc1 10217849 SHROGROYFUSLSS-UHFFFAOYSA-N 302.424 4.131 30 40 DIEB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(C#N)cc1 12897692 PRBADOYBCNFNMA-GFCCVEGCSA-N 321.405 4.001 30 40 DIEB Cc1nn(-c2ccccc2)c(C)c1/C=C1\Cc2ccccc2C1=O 14093738 OWPCBQZJMXIJFY-GHRIWEEISA-N 314.388 4.312 30 40 DIEB C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCc1c[nH]c2ccccc12 67851106 PTPCKCYMCILEOR-NVXWUHKLSA-N 308.425 4.222 30 40 DIEB C[C@H](N=c1cc[nH]c2ccc(Cl)cc12)c1ccc(C#N)cc1 513644421 BISACLHDLJPRMW-LBPRGKRZSA-N 307.784 4.355 30 40 DIEB N#Cc1c(C(=O)c2ccccc2)cccc1C(=O)c1ccccc1 1403123 CDVOHLSQTOHWCP-UHFFFAOYSA-N 311.340 4.020 30 40 DIEB Cc1cc(/N=C(\NC2CC2)c2ccccc2)n(-c2ccccc2)n1 3199028 DJHFIUQDNXTTGC-UHFFFAOYSA-N 316.408 4.011 30 40 DIEB C=C(C)CN(CC)C(=O)c1ccc(-n2cnc3ccccc32)cc1 23242673 UWMKEQYPZQVOFO-UHFFFAOYSA-N 319.408 4.064 30 40 DIEB C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc(C(F)(F)F)cc1 29239837 ONWOSPKVZHCJMI-NSHDSACASA-N 318.298 4.068 30 40 DIEB C=CCSc1ccccc1NC(=O)N1C[C@@H](C)C[C@@H](C)C1 40104105 XSAHBTZBVZRIJF-OKILXGFUSA-N 304.459 4.475 30 40 DIEB C=CCOc1ccc(C(=O)N[C@H](CC)c2ccc(C)cc2)cc1 113955782 ITVDOWWRLRIOBP-LJQANCHMSA-N 309.409 4.441 30 40 DIEB CCOc1cc(C#N)ccc1OC(=O)c1cccc2ccccc12 216776637 UJTRFWMWZNETLU-UHFFFAOYSA-N 317.344 4.329 30 40 DIEB CCOc1cc(C#N)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] 3368119 AEZUKUKSPPOYDF-UHFFFAOYSA-N 318.716 4.311 30 40 DIEB COc1ccc([C@@H]2C[C@H]2/C(C)=N/OC(=O)c2ccc(C)cc2)cc1 4084817 YNOWZCQFIFSQHO-NYJBXQQLSA-N 323.392 4.340 30 40 DIEB CS/C(=N\N=C\c1cc(Cl)ccc1O)Nc1ccccc1 4635862 UPGRDIKGYVKGON-LICLKQGHSA-N 319.817 4.211 30 40 DIEB O=C1NC(=N/c2ccccc2O)/C(=C/C=C/c2ccccc2)S1 4744491 HOVPSCFSEMJZDZ-FLIHGVEMSA-N 322.389 4.476 30 40 DIEB COc1ccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2c1 4980927 KWEFCFANUZRUQS-FNORWQNLSA-N 313.740 4.386 30 40 DIEB COc1cccc2c(N/N=C/c3ccccc3F)cc(C)nc12 5007018 MZZFAJLYIIWPGF-RGVLZGJSSA-N 309.344 4.137 30 40 DIEB COc1cc(C#N)cc(Cl)c1OCc1ccccc1Cl 6126642 GTFBSHRKOLWKOJ-UHFFFAOYSA-N 308.164 4.453 30 40 DIEB Cc1ccc(C)c(N/N=C(\C#N)c2nc3ccccc3s2)c1 6189853 OXKJQZGKFNRKSU-RCCKNPSSSA-N 306.394 4.253 30 40 DIEB O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C/c1ccccc1 6863904 JMKNMUUKUDRTGR-NTEUORMPSA-N 314.797 4.232 30 40 DIEB CCN1C/C(=C/c2ccsc2)C(=O)/C(=C/c2ccsc2)C1 13002696 LHNYMEWVKKDHOA-BSHIDLADSA-N 315.463 4.181 30 40 DIEB O/N=C/c1c(SCc2ccc(Cl)cc2)nc2sccn12 100923067 IOEHOWOPQGDGHQ-VIZOYTHASA-N 323.830 4.150 30 40 DIEB C=CCOc1ccc(C(=O)N[C@H](C)c2ccc(C)cc2C)cc1 113955681 CBCNOULACQOVAG-MRXNPFEDSA-N 309.409 4.359 30 40 DIEB CCOc1cc2c(cc1/C=N\c1cccc(Cl)c1)OCO2 409106327 LFFJAKBPTPLXMN-NVMNQCDNSA-N 303.745 4.218 30 40 DIEB Cc1cc(C(=O)O)ccc1N/C=C/C(=O)c1ccc(Cl)cc1 409181812 FMDWAJMVVWRWOR-CMDGGOBGSA-N 315.756 4.155 30 40 DIEB O=C1/C(=N\Nc2cccc(C(F)(F)F)c2)Sc2ccccc21 6455193 CQUKXAXPMWCFCS-XSFVSMFZSA-N 322.311 4.419 30 40 DIEB Cc1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(O)cc2)cc1 32597676 NZCKDTLDTICAGT-GDNBJRDFSA-N 310.378 4.228 30 40 DIEB CC(C)(C)OC(=O)N[C@@H](C#N)c1ccc(Cl)c(Cl)c1 35572214 IUQYNNDWBGISLN-NSHDSACASA-N 301.173 4.083 30 40 DIEB O=C(/C=C/Nc1cccc2c1CCCC2)c1ccc2c(c1)OCO2 44842389 VPJIUILYYDCTKC-ZHACJKMWSA-N 321.376 4.103 30 40 DIEB C=CCn1c(SCc2ccc3ccccc3n2)nnc1C1CC1 69770440 RTGHQHPLMQPHEY-UHFFFAOYSA-N 322.437 4.182 30 40 DIEB CC(C)(C)c1nc(C#N)c(NCCSc2ccccc2)o1 72238600 OQGFRBNQGVIYHI-UHFFFAOYSA-N 301.415 4.048 30 40 DIEB C=CCOC(=O)c1ccc(-c2cc(Cl)c(C)cc2[N+](=O)[O-])o1 73640247 YDDVZHYGALGNPM-UHFFFAOYSA-N 321.716 4.159 30 40 DIEB C#Cc1cccc(N(C)C(=O)c2ccc3ccc(Cl)cc3n2)c1 84096181 QMFQRTJODFGOAT-UHFFFAOYSA-N 320.779 4.146 30 40 DIEB CCCCCC/C=N\NC(=N)C(=N)N/N=C\CCCCCC 104369915 MYZYKWVLEHFLJZ-AXPXABNXSA-N 308.474 4.033 30 40 DIEB C=CCc1cc(C(=O)N[C@H](C)c2ccc(C)cc2)ccc1OC 216477799 JKBDIXSHXPNQAH-OAHLLOKOSA-N 309.409 4.223 30 40 DIEB CCc1ccc(O)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 59964 QMCRWTZRWVIBBC-RQZCQDPDSA-N 304.733 4.267 30 40 DIEB Cc1ccccc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 195237 FUXLZWUFQKWYMB-UHFFFAOYSA-N 308.377 4.123 30 40 DIEB O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc(OC(F)F)cc1 5129314 OXVABUMATQZIGH-JXMROGBWSA-N 319.263 4.092 30 40 DIEB CCCSc1nc2ccccc2n1Cc1cccc(C#N)c1 12520356 PDMCIOKCIKRUAZ-UHFFFAOYSA-N 307.422 4.458 30 40 DIEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1c(C)n(C)c2ccccc12 59679352 WEPQZNSJXAHEMJ-YBFXNURJSA-N 307.353 4.454 30 40 DIEB CCCC[C@@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 103210229 KPPPEIDHPGRPFO-PWIOXHHLSA-N 306.446 4.308 30 40 DIEB C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C(C)=C/C)C2(C)C)CC1=O 109066187 SNDVMQGQCDITNS-WQVDKVTCSA-N 302.414 4.002 30 40 DIEB N#Cc1c(-c2ccccc2)cc2c(c1N)c(=O)oc1ccccc12 1036632 CEZAEDBNOCLSQJ-UHFFFAOYSA-N 312.328 4.067 30 40 DIEB Cc1cc(C)c(C#N)c(SCCCC(=O)c2cccs2)n1 5642056 NKSVAGRTOOVDFB-UHFFFAOYSA-N 316.451 4.387 30 40 DIEB C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1 7375535 MUDGJTSKSHFWCU-ZHACJKMWSA-N 315.756 4.237 30 40 DIEB N#Cc1ccc(C(=O)/C=C/c2cc(Br)cs2)cc1 13141577 SIUPXXZUKBKWSR-AATRIKPKSA-N 318.195 4.278 30 40 DIEB N#CCOC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 35605628 XBLSFIXRXPWQCA-UHFFFAOYSA-N 305.255 4.053 30 40 DIEB CCN(Cc1ccc(C#N)cc1F)C(=O)c1ccc(Cl)cc1 40108419 CACDHXJIVHVNAM-UHFFFAOYSA-N 316.763 4.013 30 40 DIEB N#Cc1c(COC(=O)c2sccc2C2CC2)cn2ccccc12 64123932 HJMOVOPHFKHISY-UHFFFAOYSA-N 322.389 4.107 30 40 DIEB C=CCOc1ccc(NC(=O)Cc2ccccc2Cl)cc1 225438262 ZUZYLFOFQMVBGE-UHFFFAOYSA-N 301.773 4.086 30 40 DIEB Cc1ccc(Cc2c(N)cc(C#N)n2Cc2cccc(F)c2)cc1 225854976 YNIGMIIEBBNSLV-UHFFFAOYSA-N 319.383 4.029 30 40 DIEB CC(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C#N)c1C 409061778 HWQBVNLALQCOLY-UHFFFAOYSA-N 318.785 4.037 30 40 DIEB C[C@@H]1CSCCN1Cc1ccc(-c2ccccc2C#N)cc1 533287855 BJQCBKSVODQHKI-OAHLLOKOSA-N 308.450 4.163 30 40 DIEB C=CCn1cc(/C=N/Nc2nc3ccccc3[nH]2)c2ccccc21 3908688 LOOSKDKKDKXVDK-UDWIEESQSA-N 315.380 4.150 30 40 DIEB CC(=O)c1sc(N/N=C2\C[C@@H]3C[C@H]2[C@H](C)C3(C)C)nc1C 4322566 BDAWXLVCNJCAEV-BFUFSLSVSA-N 305.447 4.124 30 40 DIEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 5617709 AIRJUQJOVSOBPD-UHFFFAOYSA-N 321.829 4.030 30 40 DIEB O=[N+]([O-])c1ccc(Cl)c(/C=N/NCc2ccc(Cl)cc2)c1 10118838 YKHGSPFXIKXBIY-GIJQJNRQSA-N 324.167 4.025 30 40 DIEB Cc1c(CO/N=C/c2ccc(Cl)cc2)cccc1[N+](=O)[O-] 54175899 QIZGDFWSJCTWSA-RQZCQDPDSA-N 304.733 4.107 30 40 DIEB CC(C)=NNc1nc2ccc(N3CCCC[C@H]3C)cc2s1 57328172 QCSJENPCTPVILR-GFCCVEGCSA-N 302.447 4.483 30 40 DIEB CCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 59202398 AWYRSFOUNCQZNV-UHFFFAOYSA-N 302.414 4.329 30 40 DIEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(OC)cc1OC)C2 100261763 YUVBGASFKYICCO-YJYMSZOUSA-N 315.413 4.025 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N/O 118917711 CWINRPKWTQFSKW-ODEHCZDBSA-N 305.462 4.220 30 40 DIEB C=CCN1C(=O)S/C(=C/c2cn(CC=C)c3ccccc23)C1=O 409104765 FJKNVWLWVSOJJM-LFIBNONCSA-N 324.405 4.050 30 40 DIEB C=CCOc1ccccc1/C=C1/SC(=O)N(CCCC)C1=O 35042141 FYRHSBPQBMJAND-NTCAYCPXSA-N 317.410 4.088 30 40 DIEB O=C1/C(=C\c2cnn(-c3ccc(Cl)cc3)c2)Cc2ccccc21 96130130 WYVOJFVFIIKUAG-DHDCSXOGSA-N 320.779 4.348 30 40 DIEB Cc1cccc(/N=C\c2cccn2-c2cccc(C(=O)O)c2)c1 409103955 XQBKYLWPRYXONI-MOSHPQCFSA-N 304.349 4.235 30 40 DIEB O=C(/C=C/Sc1ccccn1)c1cccc(Br)c1 174278 GJWHSAKIWYZZJY-VQHVLOKHSA-N 320.211 4.333 30 40 DIEB C/C(=N\Nc1nc(-c2ccccc2)cs1)c1cccc(O)c1 4475463 ABDLYYSKKQVDMS-XDHOZWIPSA-N 309.394 4.352 30 40 DIEB O=C(/C(=N/N=C/c1ccsc1)c1ccccc1)c1ccccc1 6674749 MPAZWSMYEUZGDY-NQUFBGNASA-N 318.401 4.454 30 40 DIEB CC(C)C1=CC2=C[C@@H](O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O 33833945 QEAIMIKGLGBTSA-HEFCMCLBSA-N 316.441 4.097 30 40 DIEB C=CCc1ccccc1O[C@H](C)c1nc2ccc([N+](=O)[O-])cc2[nH]1 76555545 YDRUJJLOKFSBQS-GFCCVEGCSA-N 323.352 4.340 30 40 DIEB CC(C)c1cnc(-c2ccc(NC(=O)C3(C#N)CCCC3)cc2)o1 96408352 HWAAXJXRPFEXHE-UHFFFAOYSA-N 323.396 4.487 30 40 DIEB CCCCCCCCCCC(C(=O)OCC)C(=O)OCC 100301605 PAMYCOKKVLYDHI-UHFFFAOYSA-N 300.439 4.260 30 40 DIEB O=C(O)c1cccc(/N=C/c2ccc(N3CCCCC3)cc2)c1 166714120 GRCQSDROIGXLQX-XSFVSMFZSA-N 308.381 4.126 30 40 DIEB C=CCOc1ccc(C(=O)NCc2cccc3ccccc23)cc1 222878770 JKWALNPFXIEGTG-UHFFFAOYSA-N 317.388 4.335 30 40 DIEB C#CCOc1c(Cl)cc(CNc2ccccc2)cc1OCC 409114184 DDOYVQLWHFTCPF-UHFFFAOYSA-N 315.800 4.363 30 40 DIEB CCC/C=C(\C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC 31769526 XLEDIUKLRZIKQG-GJPSXPRMSA-N 306.322 4.037 30 40 DIEB N#CC1(NC(=O)c2sc3ccccc3c2Cl)CCCC1 61171621 IUTYIKRLDZYIBO-UHFFFAOYSA-N 304.802 4.121 30 40 DIEB CCc1sc(NC(=O)CC#N)nc1-c1ccc(C(C)C)cc1 72333499 DBRUYTBZJKQAJJ-UHFFFAOYSA-N 313.426 4.348 30 40 DIEB Cc1ccc(Cc2ccc(C#N)n2Cc2ccc(F)cc2)cc1 226029926 VCNWHRXWSXQCRT-UHFFFAOYSA-N 304.368 4.446 30 40 DIEB C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@@]3(C(=O)O)[C@@H]2CC1 252515884 OIJYUWXHFCYHAW-BXIUTXANSA-N 316.441 4.385 30 40 DIEB biogenic,in-vitro C=CCn1cnc2sc(C)c(-c3ccc(C)c(C)c3)c2c1=O 149242 IMNPEPCEILTXIT-UHFFFAOYSA-N 310.422 4.236 30 40 DIEB Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2[nH]ncc2c1 298435 FFPXHFXSGTUHLH-UBKPWBPPSA-N 306.152 4.326 30 40 DIEB O=c1ccc2cc(/N=C/c3c(O)ccc4ccccc34)ccc2o1 5518342 YGKBXDSNLFLZSU-CIAFOILYSA-N 315.328 4.402 30 40 DIEB Fc1c(F)c(F)c(N/N=C/c2ccc(Cl)cc2)c(F)c1F 5569290 ZEHREGSVTSOKOF-DENHBWNVSA-N 320.648 4.482 30 40 DIEB CCOc1cc(/C=C/C(=O)c2ccccc2)cc(Cl)c1O 7717848 HAEBSZNHFNYPPB-CMDGGOBGSA-N 302.757 4.340 30 40 DIEB N/N=C(/c1ccccc1)[C@H](Nc1ccccc1)c1ccccc1 8627815 GENRSUNZVRLXIE-IGTQYIEMSA-N 301.393 4.203 30 40 DIEB Cc1ccc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(C)c1 33293986 SEPVKYPYJPSIHP-WJDWOHSUSA-N 308.406 4.195 30 40 DIEB O=C(/C=C/Nc1ccc(F)cc1Cl)c1ccc2c(c1)OCO2 44842667 CXXUKHDHRXDUHP-AATRIKPKSA-N 319.719 4.016 30 40 DIEB Cc1noc(C)c1/C=C1\SC(O)=N\C1=N/c1cccc(F)c1 72400776 BHFJIVIVRMVLDO-QPEQYQDCSA-N 317.345 4.162 30 40 DIEB N#Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)c(N)c1 225497826 BFRQLDYBBUOSOV-UHFFFAOYSA-N 313.404 4.347 30 40 DIEB Cc1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1Br 297096 IAKCLMQAGXSGFZ-CXUHLZMHSA-N 319.158 4.416 30 40 DIEB COc1cc(C(=O)/C=C/c2ccccc2C(F)(F)F)ccc1O 13137626 JCUUPHQAQRSOQF-SOFGYWHQSA-N 322.282 4.316 30 40 DIEB CCCCCCCCCc1nnc(S)n1C[C@H]1CCCO1 97941812 BMISGESGQQCUQE-CQSZACIVSA-N 311.495 4.039 30 40 DIEB Cc1cnc2c(c1)/C(=N\c1ccccc1)c1cc([N+](=O)[O-])ccc1-2 100104328 HLGASMAKVKMXLI-VZCXRCSSSA-N 315.332 4.448 30 40 DIEB CCOc1ccc2c(c1)C(=O)/C(=C\NCc1cccs1)S2 100575109 DIDSMIHVEJPTCF-XNTDXEJSSA-N 317.435 4.066 30 40 DIEB C=C(C)COc1ccc(-c2nc(-c3ccc(OC)cc3)no2)cc1 9698555 RQFARWIIJOOUPX-UHFFFAOYSA-N 322.364 4.367 30 40 DIEB C=CCSc1ccccc1C(=O)Nc1ccc(F)c(F)c1 219806932 AJVNSRQLMYCDDJ-UHFFFAOYSA-N 305.349 4.495 30 40 DIEB CCO/N=C(\C)C1=C(O)C[C@H](c2c(C)cc(C)cc2C)CC1=O 521219284 YOLQZDYRFVKBDV-AUQXIXNCSA-N 315.413 4.283 30 40 DIEB N#Cc1c[nH]c(C(=O)N2CC3(CCCCC3)[C@H]2c2ccccc2)c1 583916496 DZUYORKWIDWJAM-GOSISDBHSA-N 319.408 4.034 30 40 DIEB C#CCOc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccccc1 2211658 IRPHVSSKLFJQCM-UHFFFAOYSA-N 317.388 4.213 30 40 DIEB C=C1C[C@]2(CC)[C@H](O)CC[C@@H]2[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]12 85473374 YDNGALYODUITSZ-XHHHBCLVSA-N 300.442 4.045 30 40 DIEB N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1NCc1ccco1 96346456 OMEYIFJHBPDWOT-CABCVRRESA-N 305.337 4.022 30 40 DIEB CCCCCCCCNC(=S)Nc1ccc2ncncc2c1 107607335 PGSZCRNGAPARQR-UHFFFAOYSA-N 316.474 4.277 30 40 DIEB C=C[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118927640 OGEYIYINQNEDRP-GCOKGBOCSA-N 316.485 4.227 30 40 DIEB Ic1ccccc1/C=N/c1ccccc1 196367781 CMOSLFNSOJSDIX-XNTDXEJSSA-N 307.134 4.042 30 40 DIEB C=CCN1C(=O)S/C(=C/c2cc(C)n(C(C)(C)C)c2C)C1=O 409072309 UURMCBRHRUTWDB-GXDHUFHOSA-N 318.442 4.082 30 40 DIEB Cc1cc(O)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1C 59968 JFQBYTPVUDZWCM-CAOOACKPSA-N 304.733 4.321 30 40 DIEB Cc1ccc2nc(SCC(=O)c3ccccc3)c(C#N)cc2c1 411056 OQUJFTYCYVVJJR-UHFFFAOYSA-N 318.401 4.390 30 40 DIEB N/N=C(\c1ccccc1)[C@H](Nc1ccccc1)c1ccccc1 4830692 GENRSUNZVRLXIE-VKQKAZQBSA-N 301.393 4.203 30 40 DIEB CCCOc1ccc(C(=O)/C=C/c2ccc(O)c(OC)c2)cc1 7713859 DGFRZJNIXHCZPU-ONNFQVAWSA-N 312.365 4.086 30 40 DIEB COc1ccc(C#N)cc1OCc1ccc(Cl)cc1Cl 11958285 VGSQNRRUUKCWAU-UHFFFAOYSA-N 308.164 4.453 30 40 DIEB CCc1ccc(C(=O)C[C@@H](c2ccccc2)C(C#N)C#N)cc1 16161485 UUIRQMIRAQOZIV-IBGZPJMESA-N 302.377 4.269 30 40 DIEB O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F 100473624 GVIIYGVJJFAQHD-UHFFFAOYSA-N 324.142 4.398 30 40 DIEB O=[N+]([O-])c1cccc(/N=C/c2ccc(N3CCCCC3)cc2)c1 408853927 ZZKVKLATIFEYPN-XMHGGMMESA-N 309.369 4.336 30 40 DIEB C=C(C)C[C@H](C)C(=O)N1CCC2(CC1)C(C)=Nc1ccccc12 585126882 KNDKKRFMIWWWHX-HNNXBMFYSA-N 310.441 4.255 30 40 DIEB N#Cc1c(NC(=O)c2ccccc2Cl)sc2c1CCC2 60004 HCZDQIRWZHJGNN-UHFFFAOYSA-N 302.786 4.014 30 40 DIEB CCO[P@@](=O)(C#Cc1ccccc1)[C@H](O)c1ccc(F)cc1 548002 NUPBQEKAMMSXQM-JTSKRJEESA-N 318.284 4.140 30 40 DIEB O=C1NC(=N\c2ccc(F)cc2)/C(=C/c2cccs2)S1 2708698 WWVRUDZBRNOWKX-WQLSENKSSA-N 304.371 4.415 30 40 DIEB CCCCNc1oc(/C=C/c2ccc(OCC)cc2)nc1C#N 7261761 LKQFGEGVSLEIGW-DHZHZOJOSA-N 311.385 4.327 30 40 DIEB N#Cc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)cc1 8262994 SNRYXDDVELNGIR-KRWDZBQOSA-N 310.784 4.093 30 40 DIEB C=CCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)C[C@@H](O)C[C@@H]12 8622666 DGQZPNNDBCCCRJ-YSCIFQABSA-N 312.453 4.468 30 40 DIEB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(CC#N)cc1 22533163 YBMVAPBZERQDQV-LJQANCHMSA-N 322.408 4.166 30 40 DIEB C=C[C@@]1(C)C[C@@H]2CC[C@H]3[C@](C)(C(=O)O)CCC[C@@]3(C)C2=CC1=O 72320547 VNOMXNULTAUIDL-LRLHPVAZSA-N 316.441 4.385 30 40 DIEB biogenic,in-vitro C[C@H](/C(O)=N/c1ncn[nH]1)c1ccc(-c2ccccc2)c(F)c1 95475155 YTVAKSISSYBRRV-NSHDSACASA-N 310.332 4.003 30 40 DIEB CN(C)c1ccc(/N=C/c2cccc(Br)c2)cc1 100384116 APWVGWLASHWUHD-GZTJUZNOSA-N 303.203 4.266 30 40 DIEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCc1ccccc1Cl)C2 4869928 DYFAXBUFQVONOC-RDTXWAMCSA-N 303.833 4.339 30 40 DIEB COc1ccc(/C(C)=N/Nc2cccc(C(F)(F)F)c2)c(O)c1 4926094 XEBDPCAMIUXRQM-KEBDBYFISA-N 324.302 4.256 30 40 DIEB C[C@H](Nc1ncnc2c1oc1ccccc12)c1ccc(C#N)cc1 42099811 CQLXVSKQDFVDFX-LBPRGKRZSA-N 314.348 4.421 30 40 DIEB Cc1[nH]c2ccccc2c1C1CCN(C[C@@H](C#N)CCC#N)CC1 51473327 JHAYMKZIEYXLID-MRXNPFEDSA-N 320.440 4.099 30 40 DIEB COc1ccc2c(c1)OCc1sc(/N=C/c3ccccc3)nc1-2 408723039 PSGSKRYDSMYBDL-VXLYETTFSA-N 322.389 4.462 30 40 DIEB C=C(C)CSc1nc(N)c2c3c(sc2n1)CCC[C@H]3C 509655 BNPLWRPYWWALGY-SECBINFHSA-N 305.472 4.382 30 40 DIEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Cl)c1O 6958843 DVMSAFHDPCGRQC-VCHYOVAHSA-N 305.761 4.204 30 40 DIEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(Cl)cc1Cl 43606 PJYBIQNNUCHPQE-JYRVWZFOSA-N 318.159 4.338 30 40 DIEB N#Cc1cccc(NC(=O)CSc2ccc3ccccc3c2)c1 6507595 WGEIWZBDFGWHCV-UHFFFAOYSA-N 318.401 4.442 30 40 DIEB C[C@@H](CN(C)C)C(/C=C\c1ccccc1)=N/Nc1ccccc1 17174667 TXBAASCQNLBKGH-SVVLZJJKSA-N 307.441 4.366 30 40 DIEB C=C(C)C1(O)[C@H]2c3ccccc3[C@@H]1c1c(F)c(F)c(F)c(F)c12 45071346 INPVPADNIXGWFR-NCNPBXTDSA-N 320.285 4.141 30 40 DIEB C=C(C)CNC(=S)N1CCC[C@@H]1c1cccc2ccccc12 63791922 IBEMSLZPXDWNLV-GOSISDBHSA-N 310.466 4.427 30 40 DIEB CC(C)(C)c1ccc(C(=O)n2ccc3cc(C#N)ccc32)cc1 216961525 NNMKODQOGJRXBO-UHFFFAOYSA-N 302.377 4.499 30 40 DIEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(-c2ccccc2)cc1 409094655 FLPNFJGXTZEUIJ-DEDYPNTBSA-N 318.336 4.103 30 40 DIEB CCOc1ccc(Cl)cc1/C=N/c1ccc(C(=O)OC)cc1 409108562 WTMOPDUEQICEMJ-YBFXNURJSA-N 317.772 4.276 30 40 DIEB N#Cc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 493254 DELFUIUURWKFLB-UHFFFAOYSA-N 312.372 4.329 30 40 DIEB CCc1ccc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc1 1245483 RRCXQACXKILERL-PDGQHHTCSA-N 314.458 4.433 30 40 DIEB COc1ccc(/N=C/c2c(F)c(F)c(F)c(F)c2F)cc1 4713194 HXEKKAPJALGBNE-CGOBSMCZSA-N 301.214 4.141 30 40 DIEB Clc1cc(Cl)c(N/N=C/c2ccccn2)c(Cl)c1 4738309 GYOHUZQKXBXXJC-REZTVBANSA-N 300.576 4.488 30 40 DIEB C=CCN(C(=O)c1ccc(C)s1)c1nc2ccccc2s1 14250855 JTLQGULKZYNWMU-UHFFFAOYSA-N 314.435 4.499 30 40 DIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccccc1C 20672600 QEHYHVKALABHNR-IBGZPJMESA-N 317.392 4.223 30 40 DIEB Oc1ccc(Cl)cc1/C=N/Cc1cccc(Br)c1 44835598 RTRPSTLVBBTSGZ-RQZCQDPDSA-N 324.605 4.427 30 40 DIEB Cc1cc(OCc2ccc(C(F)(F)F)cc2)c(C#N)c(C)n1 84076932 PHVKRYIBVUSEGW-UHFFFAOYSA-N 306.287 4.168 30 40 DIEB Cn1ncc2c1CC/C(=C/c1cccc(-c3ccccc3)c1)C2=O 98055006 SHKCYSGUCGUIOM-AQTBWJFISA-N 314.388 4.300 30 40 DIEB CC(C)COc1ccc(NC(=O)C2(C)CCCC2)c(C#N)c1 225788304 RWEPSTKBGAWHTE-UHFFFAOYSA-N 300.402 4.112 30 40 DIEB COc1cccc(C=Nc2ccc(N3CCCCC3)cc2)c1O 254876345 VWDHFJOIHWGBDH-UHFFFAOYSA-N 310.397 4.142 30 40 DIEB C=C(C)[C@@H]1CCC(C)=C1COC(=O)c1ccc([N+](=O)[O-])cc1 83541 KZPUDQPBYBIZAM-HNNXBMFYSA-N 301.342 4.054 30 40 DIEB CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1F 521673 PICBZAKONQQWDL-YBEGLDIGSA-N 313.353 4.009 30 40 DIEB Cc1ccc(Sc2oc(/C=N/O)cc2Br)cc1 1106170 UMYDHUYREDPPPV-VGOFMYFVSA-N 312.188 4.310 30 40 DIEB C(=N/N=C1/C[C@H](c2ccccc2)N=N1)\c1c[nH]c2ccccc12 5024422 DXAAIJKDMGDTIX-YTYOXDSLSA-N 301.353 4.498 30 40 DIEB CC1(C(=O)/C=C/c2ccc(-c3cccs3)s2)COCOC1 5295494 CBFMKTCDAKEGCU-FNORWQNLSA-N 320.435 4.070 30 40 DIEB Cc1ccc(N/N=C2\C(O)=Nc3ccc(F)cc32)cc1Cl 6674103 ZYHATNGOTXVEQP-UHFFFAOYSA-N 303.724 4.205 30 40 DIEB CC(C)(C)SCCn1cc(C#N)c(=O)c2cc(Cl)ccc21 282631157 JXUYWUDTIJOEEP-UHFFFAOYSA-N 320.845 4.058 30 40 DIEB N#Cc1cn(Cc2ccccc2)c2ccc(Br)cc12 555396 MLBYMRMSCYPNMW-UHFFFAOYSA-N 311.182 4.324 30 40 DIEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cccs3)S2)c1 5695920 JECFBCDXZUXQKI-ZROIWOOFSA-N 314.435 4.257 30 40 DIEB CCN(CC)C(=S)S[C@@H](C)O/N=C(/C)c1ccccc1 5794412 FATUOSRFBGNAFS-WIOAZZGGSA-N 310.488 4.133 30 40 DIEB C=CCOC(=O)c1cccc(-c2nc3cc(Cl)ccc3o2)c1 73634018 VYFQTPIODBIKEM-UHFFFAOYSA-N 313.740 4.491 30 40 DIEB C=CCOC(=O)c1ccc2oc(-c3cccc(Cl)c3)nc2c1 73634065 WOZLXRHNTSSRHO-UHFFFAOYSA-N 313.740 4.491 30 40 DIEB CCc1cc(C)n(Cc2ccc(Br)cc2)c1C#N 78405366 BOMZNOWLSWKSFV-UHFFFAOYSA-N 303.203 4.041 30 40 DIEB CSc1ccc2cc(CN(CC#N)C(C)C)c(Cl)nc2c1 84597234 QCQWCMFOJVIGIM-UHFFFAOYSA-N 319.861 4.344 30 40 DIEB O=C1/C(=C\c2csc(C3CC3)n2)Cc2c(Cl)cccc21 96298098 ZHQCANVUUHMCRG-POHAHGRESA-N 301.798 4.496 30 40 DIEB CC(C)(C)c1cc(N/C=C\C(=O)c2ccc(Cl)cc2)no1 100661740 RTPFXBXNGVVZEL-HJWRWDBZSA-N 304.777 4.434 30 40 DIEB C=CCn1c(-c2ccccc2)cs/c1=N/c1ccc(O)cc1 103517808 YURUQTAGDWBNTK-VHEBQXMUSA-N 308.406 4.341 30 40 DIEB O=[N+]([O-])c1ccc(Cl)c(/C=N/c2cc([N+](=O)[O-])ccc2F)c1 2059576 ZTCSVTWCBNKXAU-FRKPEAEDSA-N 323.667 4.046 30 40 DIEB c1ccc(/C(=N/Nc2ccc3ccccc3n2)c2ccccn2)cc1 5392977 OMPFOEQSNRLYEL-DAFNUICNSA-N 324.387 4.494 30 40 DIEB CC(C)n1cc(/C=N/Nc2ccc(C(=O)O)cc2)c2ccccc21 5488543 VMAYWGSMZLILCZ-RGVLZGJSSA-N 321.380 4.366 30 40 DIEB CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(C)s2)c1C 8321405 JNUASKWAOSYXGS-CMDGGOBGSA-N 317.410 4.074 30 40 DIEB C[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)c1cccnc1 90997646 AIPJOTFHQULBKV-MRXNPFEDSA-N 313.404 4.471 30 40 DIEB C=CCc1cccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc12 95471136 IZLXTPFVMMOSBB-UHFFFAOYSA-N 307.305 4.097 30 40 DIEB C=CCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O 409067281 QDRBWVUBQOSJCZ-YRNVUSSQSA-N 314.193 4.216 30 40 DIEB C=C(Br)Cc1cc(F)c(Br)cc1F 952958837 FVWNEGRXRJJSNU-UHFFFAOYSA-N 311.951 4.178 30 40 DIEB O=C1C(c2ccc(Br)cc2)=C(O)c2ccccc21 1055 ZGLGWHRKAGYYQN-UHFFFAOYSA-N 301.139 4.072 30 40 DIEB biogenic Cc1sc2ncnc(SCc3ccc(C#N)cc3)c2c1C 531466 JCHHIRKVLNNQDP-UHFFFAOYSA-N 311.435 4.472 30 40 DIEB FC(F)Oc1ccccc1/C=N/Nc1nc2ccccc2s1 5161137 UARUTIQHKXGTMB-GIJQJNRQSA-N 319.336 4.344 30 40 DIEB C/C(=N\Nc1ccccc1C(F)(F)F)c1cc(F)ccc1O 5294550 NGIZKJQBPKURMR-AWQFTUOYSA-N 312.266 4.386 30 40 DIEB CC(C)CC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 100037231 KHKVAWKFDWEPTR-UHFFFAOYSA-N 320.151 4.001 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(C)c(C)c1 408739922 GOLWEEYPAUCZQM-TYJAPOHBSA-N 305.381 4.045 30 40 DIEB CC[C@@H]1C[C@H]2C(=CC1=O)CC[C@H]1C3=CC=C(C(C)=O)[C@H]3CC[C@H]21 1570007898 NHEFHXCXIRULLT-KWLVRGKZSA-N 310.437 4.420 30 40 DIEB Cc1ccc(N(C(=O)c2ccc(Cl)cc2)C(=S)C#N)cc1 1587379 DDJULNJDZLMNJI-UHFFFAOYSA-N 314.797 4.146 30 40 DIEB CC(C)=NNc1ccc(Cc2ccc(Cl)cc2Cl)nn1 5186061 VNISQPPDQWTCNZ-UHFFFAOYSA-N 309.200 4.182 30 40 DIEB COc1ccc(N/C(S)=N/c2cccc3cnccc23)cc1 8687743 JFTQXSVFUSVMTD-UHFFFAOYSA-N 309.394 4.273 30 40 DIEB C=C(C)COc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O 8992624 WMBZOYWPGJYBIC-NVMNQCDNSA-N 310.324 4.397 30 40 DIEB biogenic CC(=O)Nc1ccc(/C=C2/C(=O)c3c(O)ccc(C)c3[C@H]2C)cc1 14182608 ITBGHKAEYOVTOW-SEJMYLSOSA-N 321.376 4.042 30 40 DIEB Cc1ccc(C(=O)/C=C/c2ccc(O)c(Br)c2)cc1 16405549 WBHNZXCFUCGALA-XBXARRHUSA-N 317.182 4.359 30 40 DIEB N#Cc1cn(Cc2cccc(Br)c2)c2ccccc12 41546511 ZQAQVWCAVAHSSY-UHFFFAOYSA-N 311.182 4.324 30 40 DIEB N#C[C@@H](C(=O)c1sccc1-c1ccc(F)cc1)c1ccccn1 58265630 QUDMKCPOHHYJIU-OAHLLOKOSA-N 322.364 4.439 30 40 DIEB CCCCCCCCCc1nnc(S)n1C[C@@H]1CCCO1 97941811 BMISGESGQQCUQE-AWEZNQCLSA-N 311.495 4.039 30 40 DIEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N(Cc1ccccc1)Cc1ccccc1 100971173 KQJQNSLESJCQQO-SMVIOBSMSA-N 320.436 4.318 30 40 DIEB OC1=NC(=N\c2ccc(F)c(F)c2)/C(=C\c2cccnc2)S1 95473418 RYWRDFRESRRNDX-AWNIVKPZSA-N 317.320 4.092 30 40 DIEB C=C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118927646 OGEYIYINQNEDRP-OGNRNXDYSA-N 316.485 4.227 30 40 DIEB N#Cc1cc(C#N)c2ccc3c(C#N)cc(C#N)c4ccc1c2c43 138281190 UQUSWFUNTREYGO-UHFFFAOYSA-N 302.296 4.071 30 40 DIEB CC(=O)C1=C2CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@]43C)[C@H]2CC1 263612653 YJTCYQZTDMGVPF-JSTLVUAASA-N 302.458 4.269 30 40 DIEB N#C[C@H]1C=Cc2c(ccc3ccccc23)N1C(=O)c1ccccc1 1621806 YLUZVASKHQAJAO-QGZVFWFLSA-N 310.356 4.406 30 40 DIEB CCCCOc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1 4158955 DEYAZNSMDKWALI-CPNJWEJPSA-N 312.369 4.010 30 40 DIEB CC(=O)/C(=N/c1ccc(Cl)cc1Cl)NNc1ccccc1 5480807 PTBGJPRMSPSZHR-UHFFFAOYSA-N 322.195 4.229 30 40 DIEB N#Cc1ccc(N/N=C/c2ncc(C(F)(F)F)cc2Cl)cc1 5672284 PBUKUYKVEYJVAK-ODCIPOBUSA-N 324.693 4.071 30 40 DIEB CCOc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O 7714910 HOKXZSSLXZDGLC-YCRREMRBSA-N 302.757 4.340 30 40 DIEB CC(C)c1nc(C#N)c(N/N=C/c2ccc(C(C)(C)C)cc2)o1 8782822 DAVCNJAJPYTIGV-RGVLZGJSSA-N 310.401 4.413 30 40 DIEB O/C(=N\Cc1ccncc1)c1cc(C2CC2)nc2ccccc12 12324884 LQCDZIVMBFVIRS-UHFFFAOYSA-N 303.365 4.012 30 40 DIEB CCCn1cc(/C=N/NCc2ccccc2OC)c2ccccc21 20763496 JZQQUTUJQWOSTN-HYARGMPZSA-N 321.424 4.184 30 40 DIEB CN(C)c1ccc(/C=N\c2ccc(Br)cc2)cc1 95617098 APXXWOXAUKWLDQ-BOPFTXTBSA-N 303.203 4.266 30 40 DIEB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(CC#N)cc1 222980476 SOEXXDLNJFLPPK-LJQANCHMSA-N 322.408 4.166 30 40 DIEB CC(C)C1=CC2=CC(=O)[C@@H]3C(C)(C)CCC[C@@]3(C)C2=C(O)C1=O 3047 FNNZMRSRVYUVQT-QUCCMNQESA-N 314.425 4.305 30 40 DIEB biogenic Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1C 2770746 HNSVTGNIHXIPAA-UONOGXRCSA-N 320.318 4.032 30 40 DIEB CCN1C/C(=C/c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 13536894 FDEDPDNSNLGYJX-LRVMPXQBSA-N 303.405 4.058 30 40 DIEB Cc1cc(C(=O)/C=C\c2ccccc2[N+](=O)[O-])ccc1Cl 33373940 GTFZOHPAXLBUJK-CLFYSBASSA-N 301.729 4.453 30 40 DIEB Cc1cccc(/N=C\c2ccccc2I)c1 408551186 MCAKRKIMBRURDF-YBEGLDIGSA-N 321.161 4.350 30 40 DIEB C(#CCN(c1ccccc1)c1ccccc1)CN1CCCCC1 5027216 JJRKRURAGVALCY-UHFFFAOYSA-N 304.437 4.314 30 40 DIEB CSc1ccc(/C=N/Nc2oc(C(C)(C)C)nc2C#N)cc1 11915370 YTFUZBOXHHSZIE-VCHYOVAHSA-N 314.414 4.012 30 40 DIEB O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc(Cl)c(Cl)c2)c1 33246334 HTIISGMTWVEDGR-APSNUPSMSA-N 311.124 4.358 30 40 DIEB N#CCc1ccc(NC(=O)N2CCCCC[C@H]2c2ccco2)cc1 71915047 GSXDJRKOKDDQMG-KRWDZBQOSA-N 323.396 4.495 30 40 DIEB CCCCCCCCCC(=O)N[C@@H](C)[C@H](O)c1ccccc1 1567951 BRCZCDQNJZAAGC-LPHOPBHVSA-N 305.462 4.365 30 40 DIEB Cc1cc(N/N=C/c2ccc(N(C)C)cc2)c2ccccc2n1 5006935 ILBWVUGQYGUOEU-DEDYPNTBSA-N 304.397 4.055 30 40 DIEB CCCOc1ccccc1/C=N/NCc1ccc(Cl)cc1 10118984 YELRVVGOURHHGJ-DEDYPNTBSA-N 302.805 4.253 30 40 DIEB C=C(C)CSc1nc(C)c(C(=O)Nc2ccccc2)cc1C#N 12952011 CYVKKCUVXUAPOH-UHFFFAOYSA-N 323.421 4.182 30 40 DIEB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\C[C@@H](O)OC1=O 34645559 DYYYQLXAGIXUGM-HBSPNOSKSA-N 318.457 4.367 30 40 DIEB biogenic CCSCCC(=O)Nc1ccccc1SC[C@H](C)C#N 65453523 XLPCTNCGQYHUPN-GFCCVEGCSA-N 308.472 4.020 30 40 DIEB N#Cc1ccc(OCCC(F)(C(F)(F)F)C(F)(F)F)cc1 1083811130 ZKHFCLFGYUSSFL-UHFFFAOYSA-N 315.188 4.160 30 40 DIEB O=C(Nc1ccc(Cl)cc1Cl)O/N=C1/CCCCCN1 3167501 XKBWNGMLFJFAQZ-UHFFFAOYSA-N 316.188 4.019 30 40 DIEB CCc1ccc(-c2n[nH]c(SCc3ccc(C#N)cc3)n2)cc1 6586875 BJNGMFNSYCSDGP-UHFFFAOYSA-N 320.421 4.198 30 40 DIEB Cc1c(COc2ccc(C#N)cc2Cl)cccc1[N+](=O)[O-] 40116514 MLOVBBHWCDSQJK-UHFFFAOYSA-N 302.717 4.007 30 40 DIEB O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2ccccc2)cc1 51330079 RATBDDHMCZSNDB-OUKQBFOZSA-N 317.344 4.428 30 40 DIEB N#Cc1c(F)cccc1NCc1ccnc(OC2CCCC2)c1 95949199 IILQNAWOCIGJQN-UHFFFAOYSA-N 311.360 4.026 30 40 DIEB CC[C@@H](C)Oc1ccc(/C=N/OCc2ccccc2C#N)cc1 408597126 WOWDGFQCTYBDFE-NWGMWSOJSA-N 308.381 4.286 30 40 DIEB Cc1ccccc1N[C@@H](C#N)c1ccc(Br)cc1 479560 JREQPCLUMBDHPA-HNNXBMFYSA-N 301.187 4.434 30 40 DIEB CC(/C=C/c1ccc(N(C)C)cc1)=N/Nc1ccc([N+](=O)[O-])cc1 5620767 FYMBQEUWHCOCAG-GASRLDRTSA-N 324.384 4.162 30 40 DIEB COc1ccc(F)cc1C(=O)/C=C/c1ccc(SC)cc1 12755989 IBLJXTIRNLXMHZ-WEVVVXLNSA-N 302.370 4.452 30 40 DIEB CN1/C(=C\C(=O)CSc2ccccn2)C(C)(C)c2ccccc21 102956367 IEJUFAQRCSXCKY-ATVHPVEESA-N 324.449 4.054 30 40 DIEB Cc1ccccc1/N=C\c1cccn1-c1cccc(C(=O)O)c1 409107256 QGKYFSJSVTYJNT-MOSHPQCFSA-N 304.349 4.235 30 40 DIEB CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1 3273730 SPKIWXMFZZHSIA-UHFFFAOYSA-N 317.392 4.446 30 40 DIEB O=C1C=Cc2ccccc2/C1=N/Nc1c(Cl)cccc1Cl 11691731 LGUMGHGLOSMQAW-CYVLTUHYSA-N 317.175 4.406 30 40 DIEB CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C 263613313 ZDHCJEIGTNNEMY-IOXPTURASA-N 302.458 4.269 30 40 DIEB O=C1C(=Cc2ccc(N3CCCCCC3)o2)C(=O)c2ccccc21 979765 UHISNBBUZZRMSN-UHFFFAOYSA-N 321.376 4.123 30 40 DIEB Cc1sc(NC(=O)Cn2c(C)cc3ccccc32)c(C#N)c1C 6964429 PCJFNOUUQPGAQO-UHFFFAOYSA-N 323.421 4.138 30 40 DIEB COc1cc(Br)c(/C=N/c2ccccc2)cc1OC 8106810 CDXQOERZWIVXOC-LICLKQGHSA-N 320.186 4.217 30 40 DIEB C=CCc1cc(C(=O)N2c3ccccc3C[C@H]2C)ccc1OC 13613453 ZWDXCRBMLVKLMK-CQSZACIVSA-N 307.393 4.015 30 40 DIEB C=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 36021240 ILGPJZIKYMIGMU-CEGNMAFCSA-N 314.469 4.435 30 40 DIEB in-vitro CC(C)CCC(=O)[C@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 66544804 LUZOLCFGWAQKAX-HNNXBMFYSA-N 323.421 4.294 30 40 DIEB CSc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1 575358963 ZVDWVUADJCICRO-UHFFFAOYSA-N 320.229 4.424 30 40 DIEB Cc1nc(N2CCc3cc(F)ccc3[C@@H]2C)c(Cl)cc1C#N 589690233 QOHGXBFHTIJXGZ-NSHDSACASA-N 315.779 4.178 30 40 DIEB C[C@@H]1CCc2c(sc(NC(=O)CCc3ccccc3)c2C#N)C1 483121 HCHBISJVMWBAQN-CYBMUJFWSA-N 324.449 4.316 30 40 DIEB CO/N=C1\C[C@H](C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)cc21 5211528 YPIJPSLKDLRPHL-AIKVESQPSA-N 323.440 4.374 30 40 DIEB Cc1occc1C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1 7988656 AJXONWSIKOECNS-UHFFFAOYSA-N 303.317 4.346 30 40 DIEB C=CCc1cc(C(=O)NCCCc2cccc(C)c2)ccc1OC 13670656 HUMZHMBUMOBFNH-UHFFFAOYSA-N 323.436 4.095 30 40 DIEB C=C(Br)CCc1cc(Br)ccc1OC 43209525 XYPYRKUATWICEU-UHFFFAOYSA-N 320.024 4.299 30 40 DIEB O=C(/C=C/c1cnc(-c2ccccc2)nc1)c1cccc(F)c1 53090977 FRRCAYOONOVCAR-MDZDMXLPSA-N 304.324 4.179 30 40 DIEB CCCCCc1cc[n+](CC(=O)c2ccc(SC)cc2)cc1 1667451 NTHDTSVWEUQRJI-UHFFFAOYSA-N 314.474 4.312 30 40 DIEB C(#CCN1CCCCC1)COC(c1ccccc1)c1ccccc1 1777672 JGWFIDUSTLFPNG-UHFFFAOYSA-N 319.448 4.282 30 40 DIEB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1C 2766838 HNSVTGNIHXIPAA-KBPBESRZSA-N 320.318 4.032 30 40 DIEB CCOc1cc2c(cc1/C=C/C(=O)c1ccccc1)O[C@H](C)C2 12799824 YGZQBKMEDZBZTP-ATWMFIQVSA-N 308.377 4.305 30 40 DIEB Cc1ccc(/N=C2\NC(=O)/C(=C/C=C/c3ccco3)S2)cc1C 13806195 WUUYGYKWRVUCMO-JLJGJNDSSA-N 324.405 4.344 30 40 DIEB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(CC#N)cc2)c1 44901203 WZQDRXXURQATBE-MRXNPFEDSA-N 322.408 4.084 30 40 DIEB CCCCCCCC[C@H](O)/C=C/[C@@H](O)CCCCCC(=O)O 85603945 IPRLELFMTNDNMN-WLFRDLTRSA-N 314.466 4.050 30 40 DIEB Cc1cccc(Cn2c(C#N)cc(N)c2Sc2ccccc2)c1 225887892 XFEUAKSRBYRTFV-UHFFFAOYSA-N 319.433 4.450 30 40 DIEB N#CC1(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)CC1 225992803 ZZEHWCJWQMBMCU-UHFFFAOYSA-N 312.756 4.375 30 40 DIEB Cc1cncnc1Nc1ccc(Oc2ccc(C#N)cc2)cc1 1559085277 GBLJEQOTOXUBAY-UHFFFAOYSA-N 302.337 4.193 30 40 DIEB CC/C(=N\N(Cc1ccccc1)c1ccccc1)[C@@H]1CCOC1=O 5231254 HYLWNDNRGRUURF-LDSGZGKSSA-N 322.408 4.022 30 40 DIEB N#CCSc1ncnc2cc(-c3ccc(F)cc3)sc12 6364993 AMDXCPTYYCWFRA-UHFFFAOYSA-N 301.371 4.113 30 40 DIEB C/C(=N\Oc1cc(-n2cccc2)cc([N+](=O)[O-])c1)c1ccccc1 12846483 CBGJXSGTZFMVOI-XMHGGMMESA-N 321.336 4.189 30 40 DIEB CN/C(=N/c1ccc(Br)cc1Cl)c1ccccc1 25605831 IUVOOUZZOFDUIV-UHFFFAOYSA-N 323.621 4.400 30 40 DIEB C[C@@H](CCC#N)Sc1nnc(NCCc2cccs2)s1 252490796 LBDSPZRNWFPHGH-JTQLQIEISA-N 324.500 4.039 30 40 DIEB C(=N/N=C/c1ccco1)\c1cccc(OCc2ccccc2)c1 1709343 YIPQYFLXLFBPBC-KVVJQUGZSA-N 304.349 4.312 30 40 DIEB C[C@@H]1CCc2sc(NC(=O)c3cccc(F)c3)c(C#N)c2C1 4075648 FZGNNHAUPQQNIH-SNVBAGLBSA-N 314.385 4.136 30 40 DIEB CCC1=C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCCC1 4273535 GTVXGRXMUHOZFS-MHWRWJLKSA-N 318.333 4.181 30 40 DIEB C=CC[C@@]1(O)C[C@@H](c2ccco2)N[C@@H](c2ccco2)[C@H]1CCC 5216268 HAJGRIJELRSGMX-WTLGNFPFSA-N 315.413 4.372 30 40 DIEB CCOC(=O)Nc1cccc(NCCCC(C)(C)C#N)c1C 95417962 VKOYKXNZIAIMPT-UHFFFAOYSA-N 303.406 4.305 30 40 DIEB C=C(C)COc1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1 219789260 QBZDPXXMJNTDHN-HXUWFJFHSA-N 321.420 4.449 30 40 DIEB COc1ccc(OC)c(/C=N\Nc2ccc(C(F)(F)F)cc2)c1 408931826 QUCBUIKENWBCJY-JMIUGGIZSA-N 324.302 4.169 30 40 DIEB Cc1ccc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc1 1305690 IRDCPVRMRJMJII-BOPFTXTBSA-N 300.431 4.179 30 40 DIEB Cc1ccccc1[C@H](C#N)N1CCC(c2ccc(Cl)cc2)=N1 1443657 AJMUZCXKFLWPIT-SFHVURJKSA-N 309.800 4.323 30 40 DIEB C=CCn1c(SCc2ccc(C#N)cc2)nc2ccccc21 4492842 PEBXNXXXONFPGC-UHFFFAOYSA-N 305.406 4.386 30 40 DIEB CCc1ccc([C@H](NC(=O)c2ccc(C#N)cc2)C(C)C)cc1 6789910 GXRASBRFWMOEQA-LJQANCHMSA-N 306.409 4.248 30 40 DIEB N#Cc1nc(-c2ccccc2C(F)(F)F)oc1N1CCCCC1 96346065 PWBGIRWSYNQGBH-UHFFFAOYSA-N 321.302 4.222 30 40 DIEB O=C(/C=C\c1c(F)cccc1Cl)c1ccc([N+](=O)[O-])cc1 211367469 MHUCJKXSNDJVNM-HJWRWDBZSA-N 305.692 4.283 30 40 DIEB CC[C@@H](NC(=S)Nc1ccc(CC#N)cc1)c1ccccc1C 225757054 OXIFKVPDSKQBDA-GOSISDBHSA-N 323.465 4.499 30 40 DIEB N#Cc1cc(N)c(Sc2ccccc2)n1Cc1cccc(F)c1 225888019 QBXXKTWIRAVJPO-UHFFFAOYSA-N 323.396 4.281 30 40 DIEB COc1cc(/C=N/c2ccc3ncccc3c2)cc(OC)c1OC 266547 MEPIBJHDYDATKP-CIAFOILYSA-N 322.364 4.011 30 40 DIEB Cc1noc(C)c1COc1ccc(-c2ccc(C#N)cc2)cc1 5406642 GMEQJZAPBXEAHS-UHFFFAOYSA-N 304.349 4.409 30 40 DIEB N#Cc1c(CSc2ccc(F)c(F)c2)cn2ccccc12 12978644 UQAJOBXGTGHCIO-UHFFFAOYSA-N 300.333 4.381 30 40 DIEB COc1cccc2c(Nc3ccc(C)c(C)c3)c(C#N)cnc12 16841272 MCLCHZOEJRDPPX-UHFFFAOYSA-N 303.365 4.476 30 40 DIEB CN(C)/C=C/c1onc(-c2c(Cl)cccc2Cl)c1C#N 49952261 LYUBWJKIVKVSPB-VOTSOKGWSA-N 308.168 4.052 30 40 DIEB COc1ccc(CO/N=C2\CCCc3c2[nH]c2ccccc32)cc1 1402266 IGQAQXBDQJGGLQ-ZBJSNUHESA-N 320.392 4.434 30 40 DIEB CC(C)n1c(/N=C/c2nc3ccccc3n2C)nc2ccccc21 4816272 TYSACEAWWJAULZ-UDWIEESQSA-N 317.396 4.255 30 40 DIEB Fc1c(F)c(F)c(N/N=C/c2ccccc2Cl)c(F)c1F 5583470 ZAPORTPZXMFQFB-DENHBWNVSA-N 320.648 4.482 30 40 DIEB COc1ccc(/C=C/C(=O)c2ccccc2Cl)c(OC)c1 6641287 IMFAEAFYZOSGMK-CSKARUKUSA-N 302.757 4.253 30 40 DIEB Cc1ccc(/C=N/Nc2ncnc3sc(C)c(C)c23)s1 6788762 RUIQWAOANIHZQL-UBKPWBPPSA-N 302.428 4.124 30 40 DIEB C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C 15938877 IDGPQMVIEZTKQS-CZGNIMDHSA-N 307.437 4.406 30 40 DIEB CCc1nc(N)c(C#N)c(-c2ccc(Cl)cc2Cl)c1C 20290594 LXGCTICFUUAWIO-UHFFFAOYSA-N 306.196 4.380 30 40 DIEB CSc1nsc(/C=C/Nc2ccc(Cl)cc2)c1C#N 100381626 VXHQAURINRGAPD-VOTSOKGWSA-N 307.831 4.473 30 40 DIEB aggregator C=CCOc1cccc(NC(=S)NC2CCCCCC2)c1 225354063 NQVATBCTCUCNQG-UHFFFAOYSA-N 304.459 4.261 30 40 DIEB COc1cc(Cl)c(/C=C/C(=O)c2ccccc2)cc1OC 408622153 OJLDLCYPVVPFML-CMDGGOBGSA-N 302.757 4.253 30 40 DIEB O=C1Nc2ccc(Cl)cc2[C@](C#CC2CC2)(C(F)(F)F)O1 18097 XPOQHMRABVBWPR-CYBMUJFWSA-N 315.678 4.073 30 40 DIEB biogenic,in-vitro COc1cc(C(=O)/C=C/c2ccc(SC)cc2)ccc1O 6433157 HBVFEUITBMUPDO-WEVVVXLNSA-N 300.379 4.019 30 40 DIEB C#CCOc1ccc(/C=N/c2cccc(Cl)c2C)cc1OC 8277920 LITNEOAQLLQSGX-UDWIEESQSA-N 313.784 4.420 30 40 DIEB N#Cc1ccc(-c2nc(-c3ccco3)c(-c3ccco3)[nH]2)cc1 8395457 QDCRNSOZFUPQCX-UHFFFAOYSA-N 301.305 4.468 30 40 DIEB COc1ccc([C@H]2C[C@@H]2/C(C)=N/OC(=O)c2ccccc2)cc1 12350719 NFWHVKISQOCDPM-WLWPOCPESA-N 309.365 4.032 30 40 DIEB Brc1ccc(/C=N\Nc2nc3ccccc3o2)cc1 31939377 WDXXKZQGXPUKCW-SXGWCWSVSA-N 316.158 4.036 30 40 DIEB CCCOc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1 2272232 RZCSLEALLXITRG-UHFFFAOYSA-N 314.410 4.278 30 40 DIEB COc1ccc(/C=C\C(=O)c2ccccc2)cc1Br 16980715 IRUUFCAZUACITC-CLFYSBASSA-N 317.182 4.354 30 40 DIEB C=CCc1ccccc1O[C@@H](C)c1nc2ccc(OC)cc2[nH]1 33004185 WQLPVZFTBDIGQF-ZDUSSCGKSA-N 308.381 4.440 30 40 DIEB C#CCOc1ccc(CNc2ccc(C)c(C)c2)cc1OCC 409118077 YUFYJNCVATZFAK-UHFFFAOYSA-N 309.409 4.326 30 40 DIEB CCc1ccc2[nH]c(C)c(CC(=O)Nc3ccc(C#N)cc3)c2c1 4592228 VHXXWOSUQDZHHM-UHFFFAOYSA-N 317.392 4.092 30 40 DIEB N#C/C(=N\Nc1cccc(F)c1)c1nc(-c2ccccc2)cs1 4795560 RCEJPMQXVYEJHQ-PXLXIMEGSA-N 322.368 4.289 30 40 DIEB Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/C(C)C)cc1 5582699 MWRFEZCPXDJNQO-LDADJPATSA-N 316.426 4.154 30 40 DIEB Cc1ccc(C)c(/C=C/C(=O)c2cccc(N3CCOCC3)c2)c1 11334663 QXPYPZIJTMLVIA-CMDGGOBGSA-N 321.420 4.036 30 40 DIEB O=C(/C=C/c1cccc(Br)c1)c1cccc(O)c1 13141340 WFTJGIHTMBIWPB-BQYQJAHWSA-N 303.155 4.051 30 40 DIEB Cc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(F)cc3)S2)c1 13646756 DYQPBULMVUSWQT-GDNBJRDFSA-N 312.369 4.026 30 40 DIEB O=[N+]([O-])c1ccccc1/C=N/c1nc(-c2ccccc2)cs1 103544834 FAWSFNVUERYNAB-LICLKQGHSA-N 309.350 4.469 30 40 DIEB C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@]3(C(=O)O)[C@@H]2CC1 252515885 OIJYUWXHFCYHAW-NLCWTHGUSA-N 316.441 4.385 30 40 DIEB biogenic,in-vitro O=C(Nc1ccccc1)O/N=c1\ssc2ccccc12 4523568 YKKCFLQTXGHKDJ-SSZFMOIBSA-N 302.380 4.027 30 40 DIEB C=CCSc1nc2ccccc2n1C(=O)c1cccs1 6419491 BICUZXNXXHIIOC-UHFFFAOYSA-N 300.408 4.064 30 40 DIEB N#Cc1ccc(CN2CCC[C@@H](c3nc4ccccc4o3)C2)cc1 24662650 GBQQBZWMDRDPQR-QGZVFWFLSA-N 317.392 4.079 30 40 DIEB Cc1ccsc1/C=N/Nc1oc(-c2ccccc2)nc1C#N 27024932 JROYQQNLBQJKHH-VCHYOVAHSA-N 308.366 4.029 30 40 DIEB N#Cc1ccc(Oc2ccc(C3SCCS3)cc2)nc1 42817270 IKMAUQVYOVOMHR-UHFFFAOYSA-N 300.408 4.224 30 40 DIEB CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 118927041 KRLNSPRYFLSTPO-YZOVGUKHSA-N 300.442 4.045 30 40 DIEB C=CCC1=C(C)[C@H](OC(=O)/C=C/c2ccccc2Cl)CC1=O 1598973 SDQAOKBAZBWUMM-OAGJVSPASA-N 316.784 4.130 30 40 DIEB CSC(SC)=C1CC/C(=C\c2ccc(N(C)C)cc2)C1=O 3351216 QXATYSASODMCQI-ACCUITESSA-N 319.495 4.437 30 40 DIEB CC1=C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)CC1=O 4217467 GYBGISLVORKLBN-YNZDMMAESA-N 302.458 4.125 30 40 DIEB biogenic,in-vitro C[C@H](NC(=O)N(C1CC1)[C@@H](C)c1ccco1)c1cccc(C#N)c1 86426037 UVOSAJOELWWCEK-KBPBESRZSA-N 323.396 4.147 30 40 DIEB N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCCCCC1 96346538 SOBAOASHHCBPLX-HOTGVXAUSA-N 307.397 4.198 30 40 DIEB CCOc1ccc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc1 408979595 NCSBZSWLEQEARX-UHFFFAOYSA-N 315.376 4.268 30 40 DIEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4217232 RXXBBHGCAXVBES-XMUHMHRVSA-N 318.457 4.155 30 40 DIEB biogenic,world C/C(=N\c1ncc(Cl)s1)c1cc2ccccc2oc1=O 4701578 PYOQRRZWIHPOIQ-CAOOACKPSA-N 304.758 4.044 30 40 DIEB Brc1ccc(/C=N/Nc2nc3ccccc3s2)o1 5605073 IYQAKQUAKHPSLG-VGOFMYFVSA-N 322.187 4.098 30 40 DIEB O=C(/C=C/c1ccc(O)cc1)c1ccc(N2CCCC2)c(F)c1 7586536 PAUYBKIJHRBSEP-BJMVGYQFSA-N 311.356 4.028 30 40 DIEB CCOc1ccc2c(c1)O/C(=C/c1cn(C)c3ccccc13)C2=O 8993517 QHCAPSWODALAEJ-VXLYETTFSA-N 319.360 4.193 30 40 DIEB CCN(CC)CCC(=O)/C=C\c1ccc(Cl)c(Cl)c1 17224075 OFCZQULPBUZYMI-ALCCZGGFSA-N 300.229 4.308 30 40 DIEB N#CC1(NNC2(C#N)CCCCCCC2)CCCCCCC1 19170539 VRWMHVXGUZAZTN-UHFFFAOYSA-N 302.466 4.094 30 40 DIEB CC(C)[C@@H](NCc1ccc(OCC#N)cc1)c1cccs1 35017458 LWROFGTUMWSVOQ-QGZVFWFLSA-N 300.427 4.137 30 40 DIEB CCOC(C/N=C\c1ccc2oc3ccccc3c2c1)OCC 104138255 GFAMNTBPCXNHRA-NDENLUEZSA-N 311.381 4.404 30 40 DIEB CC(C)COc1ccc(NC(=O)C2(C)CCCC2)cc1C#N 225788091 BRQOHUTWNXLURB-UHFFFAOYSA-N 300.402 4.112 30 40 DIEB CCCCc1ccc(C(=O)COc2ccc(C#N)cc2OC)cc1 4494105 DTIWKQKTQDTNOI-UHFFFAOYSA-N 323.392 4.171 30 40 DIEB Cc1sc(NC(=O)c2ccc3c(c2)CCCC3)c(C#N)c1C 4570310 ZONZZRSNPJNHEW-UHFFFAOYSA-N 310.422 4.368 30 40 DIEB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C 4706034 CQNNLXQECGKHEH-DNDRQTMDSA-N 300.442 4.333 30 40 DIEB Cc1ccc(NC(=S)N/N=C2/CCCCc3ccccc32)cc1 5692510 KJHGOCSTIPXLON-UZYVYHOESA-N 323.465 4.412 30 40 DIEB COc1cccc(C(=O)/C=C/c2ccccc2OC(F)F)c1 9585257 PAALEZUBAFNYKW-MDZDMXLPSA-N 304.292 4.193 30 40 DIEB N#Cc1ccsc1NC(=O)c1cc2c(s1)CCCCC2 14626767 BAGFCWHZMUFVJR-UHFFFAOYSA-N 302.424 4.202 30 40 DIEB Cc1c(Cl)cccc1NC(=S)Nc1ccc(C#N)cc1 71761777 SEEKMMFTGXBRQZ-UHFFFAOYSA-N 301.802 4.329 30 40 DIEB CCC/C(Cl)=N\OC(=O)Nc1ccc(OC(F)(F)F)cc1 73258429 JSPBSPMWHACCLI-VCHYOVAHSA-N 324.686 4.486 30 40 DIEB FC(F)(F)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F 95670152 KMPITNDOTGKQSE-UHFFFAOYSA-N 321.036 4.118 30 40 DIEB CCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O 112013697 CAKIBOFAOXSLNI-ZDUSSCGKSA-N 301.427 4.105 30 40 DIEB C=C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C 118933868 YPVUHOBTCWJYNQ-SWBPCFCJSA-N 300.442 4.189 30 40 DIEB Cc1ccc(Cc2ccccn2)cc1N=C(O)c1cccnc1 330032836 SDQSGGCWNRWWMR-UHFFFAOYSA-N 303.365 4.012 30 40 DIEB C=CCOc1ccccc1/C=C1\Sc2ccccc2NC1=O 409103270 VROAWBVMRVSCAF-ATVHPVEESA-N 309.390 4.337 30 40 DIEB C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccccc1OC(F)F 33481805 YLPPREOOPYBZNN-ZDLGFXPLSA-N 321.283 4.032 30 40 DIEB CC(C)c1ccc(/C=C(/C(=O)OCC#N)c2cccs2)cc1 89893384 MULXCUMTZLZHKB-FOWTUZBSSA-N 311.406 4.479 30 40 DIEB CC(C)[C@@]12CC[C@](C)(O1)[C@H](Oc1cccc(Cl)c1C#N)C2 100941303 QDEQYGBSWYCFFJ-IKGGRYGDSA-N 305.805 4.327 30 40 DIEB CCc1cccc2c1NC(=O)/C2=N\Nc1ccc(C(C)C)cc1 223733241 JPQVXZVFTRERHE-UHFFFAOYSA-N 307.397 4.141 30 40 DIEB C[N+]1(C)CC[C@](CCC2CCCCC2)(c2ccccc2)C(=O)C1 1594108 AHXHUVSAZKCMEY-OAQYLSRUSA-N 314.493 4.334 30 40 DIEB Cc1nc(Nc2ccc(C#N)cc2)c2c3c(sc2n1)CCC3 4883238 YFZRCVCUKNPGFI-UHFFFAOYSA-N 306.394 4.104 30 40 DIEB CCOC(=O)c1ccc(N=Cc2c(O)ccc3ccccc23)cc1 254398447 CWWAKPGLKRKXRP-UHFFFAOYSA-N 319.360 4.473 30 40 DIEB Cc1cc(C(=O)CC#N)c(C)n1-c1cccc(C(F)(F)F)c1 3193522 NLSDKYIYWSGAIM-UHFFFAOYSA-N 306.287 4.209 30 40 DIEB CCN(CC)[P+](N(CC)CC)(N(CC)CC)N(CC)CC 5194477 QWPSQMBXCJRXSE-UHFFFAOYSA-N 319.498 4.031 30 40 DIEB CC(=O)c1oc2ccccc2c1N/C(C)=C/C(=O)C(F)(F)F 8718081 KXNHWGFSJZBFAP-BQYQJAHWSA-N 311.259 4.083 30 40 DIEB C[C@H](/N=C/c1cc(Br)ccc1O)c1ccc(F)cc1 44835657 MWSHGXVBUFSLOI-NTOSSWPYSA-N 322.177 4.474 30 40 DIEB CCCCC(=O)[C@H](C#N)c1nc(-c2ccc(OC)cc2)cs1 58307487 MPYAOJPHFRESHY-AWEZNQCLSA-N 314.410 4.185 30 40 DIEB Cc1n[nH]c(C)c1/C=C/C(=O)c1ccc(N2CCCCCC2)cc1 65536056 ADYPNDYGQGPRHT-VAWYXSNFSA-N 323.440 4.303 30 40 DIEB C[C@@H]1CCC[C@@H](C)C1NC(=O)Nc1cc(C#N)cn1C(C)(C)C 72289011 DSMRWFHPTNKOHL-CHWSQXEVSA-N 316.449 4.061 30 40 DIEB CCN(C(=O)c1sccc1C#N)c1ccc(C(F)(F)F)cc1 512515943 YQYFFTNUVCOFIZ-UHFFFAOYSA-N 324.327 4.305 30 40 DIEB C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(N)=O)[C@H]1CCc1ccoc1 489900 URHREARJCYLNNG-QGZVKYPTSA-N 315.457 4.476 30 40 DIEB biogenic O=C1C(=CNc2cc(Cl)cc(Cl)c2)C(=O)c2ccccc21 2504480 RULJEAGMETWXJV-UHFFFAOYSA-N 318.159 4.368 30 40 DIEB O/N=C(\c1ccccc1)c1ccc(OCc2ccccc2)cc1O 5603353 IRYRRQYDKINZFR-QZQOTICOSA-N 319.360 4.198 30 40 DIEB C/C(=N\c1cc(Cl)ccc1O)c1cc2ccccc2oc1=O 68601528 PCIHWUJWPYVHCV-VXLYETTFSA-N 313.740 4.293 30 40 DIEB C[C@]12C[C@H](F)C(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H]1CC[C@]2(C)O 263602281 MCBUDGHRLJAMOZ-GKBWTKQCSA-N 318.432 4.137 30 40 DIEB O=C(/C=C/c1ccccc1)c1ccc(Br)c(F)c1 575362160 JHYPNMCXVALEHC-RMKNXTFCSA-N 305.146 4.484 30 40 DIEB CSc1nc2ccc(/N=C/c3ccc(O)cc3)cc2s1 135672 AFWDWAYIQWNIQG-CXUHLZMHSA-N 300.408 4.474 30 40 DIEB CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@]1(O)CCc1ccoc1 5064231 XDYGCIOWNPNVIH-IHPCNDPISA-N 316.441 4.305 30 40 DIEB COCc1cc(C)nc(SCc2cccc(Cl)c2)c1C#N 6961413 HYBZYRNOAOBBRA-UHFFFAOYSA-N 318.829 4.354 30 40 DIEB CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2sccc2C)c1C 8078846 GTTKWJGPDZAAQX-VOTSOKGWSA-N 317.410 4.074 30 40 DIEB CC/C(C[C@@H](C)CC)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 14921478 JWVDFZSJYAVMMW-NVRAKJRWSA-N 308.338 4.117 30 40 DIEB COc1ccc(/C=C/C(=O)c2c(C)[nH]c3ccccc23)cc1O 24567201 JFTXTORDBAOWFD-VQHVLOKHSA-N 307.349 4.087 30 40 DIEB CCCCCc1nnc(/N=C(\O)CCc2ccccc2)s1 50097520 VELOJGAQTZCBLN-UHFFFAOYSA-N 303.431 4.492 30 40 DIEB CCCC#C[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 65739249 RNMIPUHUAVCLHQ-CYBMUJFWSA-N 317.694 4.463 30 40 DIEB in-vitro C=CCC1=C(C)[C@@H](OC(=O)[C@H]2[C@@H](/C(C)=C/C)C2(C)C)CC1=O 225559563 SNDVMQGQCDITNS-UYDKOKGTSA-N 302.414 4.002 30 40 DIEB CC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C 245204582 DNUWMYUNKVSEGO-FRTACKCFSA-N 308.421 4.340 30 40 DIEB Cc1ccc(C)c(/N=C\c2cc(Br)c(N(C)C)o2)c1 408851493 KQUFLGVFSJLVLD-MFOYZWKCSA-N 321.218 4.476 30 40 DIEB N#Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 193680 VUTQVCIVIBCHFB-UHFFFAOYSA-N 323.352 4.073 30 40 DIEB Cc1ccc(-c2cc(C(=O)OCC#N)c3ccccc3n2)c(C)c1 2662202 UYRKUCODKHGGKA-UHFFFAOYSA-N 316.360 4.199 30 40 DIEB Cc1nc(N/N=C/c2cc(Cl)cc(Cl)c2O)sc1C 5361204 JPKYZIRXCNYUNM-PJQLUOCWSA-N 316.213 4.218 30 40 DIEB C=CCOc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1 16405757 ZYTFDHLDELANGZ-LFYBBSHMSA-N 309.321 4.056 30 40 DIEB CC1(C)C2=CC(=O)C=CC2=Nc2cc(Cl)c(O)c(Cl)c21 33369591 BRDJPCFGLMKJRU-UHFFFAOYSA-N 308.164 4.128 30 40 DIEB C/C(O)=C1/C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(C)cc1 100095829 JWJMCHJBAJSKNL-WGGXDPCSSA-N 322.320 4.052 30 40 DIEB CC(C)(C)[C@H]1C=C(C2=C[C@H](C(C)(C)C)SC2=O)C(=O)S1 480956 SZWAIPPJKMZPOG-VXGBXAGGSA-N 310.484 4.215 30 40 DIEB CC(C)=CC(=O)Nc1sc(=S)c2c(c1C#N)CCCC2 1522187 IJCNUJHZJWYWLV-UHFFFAOYSA-N 304.440 4.133 30 40 DIEB N#Cc1ccccc1C(=O)CCc1ccc(Br)cc1 2516751 GJUQQBXKTKXKHS-UHFFFAOYSA-N 314.182 4.136 30 40 DIEB N#Cc1nc(/C=C/c2ccccc2)oc1NCc1ccccc1 4186478 TZXJOEDVKCPWEK-VAWYXSNFSA-N 301.349 4.329 30 40 DIEB C[C@@H]1CC(C)(C)N2C(=O)/C(=N/Nc3ccccc3)c3cccc1c32 4680831 MUQYGKLGRFMHJM-OVEYAIEOSA-N 319.408 4.135 30 40 DIEB C/C(=N/Oc1cc(C)nc(Cc2ccccc2)n1)c1ccccc1 5613374 ABZZTFHSGNRWEH-KQWNVCNZSA-N 317.392 4.179 30 40 DIEB CN(Cc1cn2ccccc2c1C#N)[C@@H]1CCCc2ccccc21 32888248 PPBJZZIYDQVANR-HXUWFJFHSA-N 315.420 4.320 30 40 DIEB CCOc1cc(CNc2ccc(C#N)c(Cl)c2)ccc1OC 97262332 VNECSNKAIUWEAY-UHFFFAOYSA-N 316.788 4.231 30 40 DIEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/N/C(S)=N/C1CCCCC1 103736298 HWVAGZGMXZOLLA-OCUXDJNSSA-N 305.491 4.173 30 40 DIEB C=CCOc1ccc(NC(=O)C2(c3ccc(C)cc3)CC2)cc1 225940419 JAGVDRHINZWMFN-UHFFFAOYSA-N 307.393 4.230 30 40 DIEB Cc1ccc(S(=O)(=O)OCCC2=CC[C@H]3C[C@@H]2C3(C)C)cc1 1743793 KIEYEULFYXIKJX-RDJZCZTQSA-N 320.454 4.083 30 40 DIEB COC(C#C[C@@H](C(C)C)N(C)C)(c1ccccc1)c1ccccc1 1835376 XWFQEJIXGGKSKU-NRFANRHFSA-N 321.464 4.166 30 40 DIEB N#Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1Cl 3338573 USKUHNDUQUXGNU-UHFFFAOYSA-N 324.689 4.483 30 40 DIEB Cc1cccc(/N=C2/NC(=O)/C(=C/c3ccccc3)S2)c1C 12032512 OZWKGJUPZFCGLG-WJDWOHSUSA-N 308.406 4.195 30 40 DIEB CC(=O)Nc1ccc(/N=C\c2c(O)ccc3ccccc23)cc1 17779221 BWGKTGISDMYZSF-NDENLUEZSA-N 304.349 4.254 30 40 DIEB Clc1ccc(Sc2ccc(/C=N/n3cnnc3)s2)cc1 409024119 WKMRHBBZHVDJOX-REZTVBANSA-N 320.830 4.026 30 40 DIEB Nc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)F)cc1 1565673300 NRVZWZCRDIMZIV-UHFFFAOYSA-N 319.220 4.261 30 40 DIEB CCOC(=O)c1ccc(/N=C/c2c(C)[nH]c3ccccc23)cc1 282398 TUSQOWPVBYKRHM-UDWIEESQSA-N 306.365 4.404 30 40 DIEB COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1 6181731 SZSGUDQSARPHQG-NYYWCZLTSA-N 304.292 4.193 30 40 DIEB N#Cc1ccccc1OCc1ncc(-c2ccc(Cl)cc2)o1 6879128 BVJSLWGJSYKQFH-UHFFFAOYSA-N 310.740 4.446 30 40 DIEB Cc1nc(SCCOc2ccccc2F)c(C#N)c(C)c1C 7058942 OYYJJJVYRLZLLM-UHFFFAOYSA-N 316.401 4.189 30 40 DIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(C)cc1 20672505 IWENHLHZENGRHS-IBGZPJMESA-N 317.392 4.223 30 40 DIEB Cc1noc([C@H](C)Nc2ccc(Oc3ccc(C#N)cc3)cc2)n1 58297076 UFIQFTIHEYYVAH-LBPRGKRZSA-N 320.352 4.215 30 40 DIEB Oc1nc2ccc(/N=C/c3cc4ccccc4nc3Cl)cc2[nH]1 408973847 CDCYHVRTXVMZGE-DJKKODMXSA-N 322.755 4.221 30 40 DIEB CCCCCC1=C(Br)C(=O)c2cccc(O)c2C1=O 2105920 KCECBVPMPDARID-UHFFFAOYSA-N 323.186 4.001 30 40 DIEB biogenic O=C1/C(=C/c2ccc(N3CCCCC3)cc2)COc2ccccc21 3582532 USDNRPZRUNEHGU-SAPNQHFASA-N 319.404 4.336 30 40 DIEB Cc1ccc(/N=C/c2cc(Br)ccc2O)c(F)c1 5288155 ZLKIYGXFPWYUEO-CAOOACKPSA-N 308.150 4.353 30 40 DIEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cccs1 6684037 PNWWCNFSTOSSPP-FRKPEAEDSA-N 315.276 4.121 30 40 DIEB CCn1c2ccccc2c2cc(Nc3nccnc3C#N)ccc21 72082078 BLPQAQYJMUTSHS-UHFFFAOYSA-N 313.364 4.220 30 40 DIEB CN(C/C(O)=N/c1cccc(C(F)(F)F)c1)Cc1ccccc1 82110888 VAJBWFNCXKTBTP-UHFFFAOYSA-N 322.330 4.425 30 40 DIEB c1ccc(-c2nc3c(s2)/C(=N\N2CCCCC2)CCC3)cc1 95392515 ISDWYTNAEIOCAY-SILNSSARSA-N 311.454 4.336 30 40 DIEB N#C[C@H]1Cc2cc(Br)ccc2-c2cc(F)ccc21 133239 LUNKMBNWLHUHFM-SNVBAGLBSA-N 302.146 4.418 30 40 DIEB N#Cc1c(NC(=O)c2ccc(F)c(F)c2)sc2c1CCCC2 1516439 RLZIUCHDAFMBSJ-UHFFFAOYSA-N 318.348 4.029 30 40 DIEB CCN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N/c1ccccc1 4460913 BMARLBPBPXXXEX-IRYZSLSISA-N 324.405 4.016 30 40 DIEB CC1=C/C(=N\C(=O)c2ccc(Cl)cc2)C(C(C)C)=CC1=O 5523693 MCYNKRGTRMQCQK-XDJHFCHBSA-N 301.773 4.033 30 40 DIEB Cc1ccc(N/N=C2\C(=O)N(CCC(C)C)c3ccccc32)cc1 6814267 RCOCIFVDYYSVAN-QOCHGBHMSA-N 321.424 4.204 30 40 DIEB N#C[C@@H](C(=O)c1cccs1)c1ccc(Br)cc1 6829214 HQTUQNVFGUYRQA-LLVKDONJSA-N 306.184 4.001 30 40 DIEB Cc1sc(NC(=O)c2cc(-c3ccccc3)on2)c(C#N)c1C 36685984 ZMVKIQOZWYZZIO-UHFFFAOYSA-N 323.377 4.144 30 40 DIEB Cc1ccc(Cc2c(N)cc(C#N)n2Cc2ccc(C)cc2)cc1 225856298 QFVQLPXXAGPGHV-UHFFFAOYSA-N 315.420 4.198 30 40 DIEB Cc1cc(F)ccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F 575357317 BOHYSCVMXWZARS-UHFFFAOYSA-N 306.152 4.150 30 40 DIEB CN(C)c1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1 3896833 ILWHJUUMBODAQK-XDHOZWIPSA-N 322.437 4.322 30 40 DIEB biogenic CC(Nc1ccc(C)cc1)=C1C(=O)CC(c2ccccc2)CC1=O 4741322 WJVKAMGWUPQLRQ-UHFFFAOYSA-N 319.404 4.397 30 40 DIEB CCOC(=O)/C(=C\C(=O)c1ccc(C)cc1)Nc1ccccc1C 6205906 GNVUGFOZGGZHMO-QGOAFFKASA-N 323.392 4.045 30 40 DIEB CCOc1cccc(N/C(C)=C/C(=O)c2cccc(OC)c2)c1 6387721 JXERCMGRZAQRNG-SDNWHVSQSA-N 311.381 4.293 30 40 DIEB C[C@@H]1C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@@H]4[C@@H]3CC[C@@H]2C/C1=N\O 20275384 KHGGBQIXVJTINV-QZAGRTNBSA-N 319.489 4.466 30 40 DIEB N#Cc1nc(-c2cccc3ccccc23)oc1N1CCCCC1 541924 HYPJNJNPHDWHRX-UHFFFAOYSA-N 303.365 4.357 30 40 DIEB aggregator C=CCCOc1ccc(C(=O)Oc2ccc(C#N)cc2C)cc1 2187126 NLCOSRWXFPUHAU-UHFFFAOYSA-N 307.349 4.041 30 40 DIEB COc1cccc(/C(=N/O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)c1 13142303 DRMZBSXFRAHMSU-REFFOULNSA-N 301.773 4.331 30 40 DIEB C=CCN(CCc1ccccc1)C(=O)Nc1ccccc1COC 62389782 HPSHKWZLHLDVPC-UHFFFAOYSA-N 324.424 4.096 30 40 DIEB O=C1CCC/C1=C/Nc1ccc(Br)c(Cl)c1 101647169 JUUAEYTXUBBPTD-FPLPWBNLSA-N 300.583 4.151 30 40 DIEB COc1ccc(C(=O)/C=C/c2c[nH]c3ccc(OC)cc23)cc1 4038973 LNQJNYWOIYHUQL-BJMVGYQFSA-N 307.349 4.081 30 40 DIEB biogenic C#CCOc1ccc(Br)cc1/C=N/c1ccccc1 6295400 CGBWAJATBUQWSL-LDADJPATSA-N 314.182 4.212 30 40 DIEB CCc1cccc2c(C(=O)C[n+]3ccc4ccccc4c3)c[nH]c12 7714615 UHDJMEINFJXBIJ-UHFFFAOYSA-O 315.396 4.054 30 40 DIEB COc1cccc2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)oc12 7716036 GORWWIAJQAIENF-JXMROGBWSA-N 322.316 4.036 30 40 DIEB C[C@H]1CC(=O)c2c(OCc3ccc(C#N)cc3)ccc(Cl)c21 32815521 BINIBMSXWQHWJB-NSHDSACASA-N 311.768 4.481 30 40 DIEB CCCCCCCCCCCCOC(=O)[C@@H](C)OC(C)=O 104174524 CVMGTQQQHNSKAB-OAHLLOKOSA-N 300.439 4.402 30 40 DIEB C=C(Br)CCc1cc(F)cc(Br)c1 1848444248 IOZCUOBCBIJMTN-UHFFFAOYSA-N 307.988 4.429 30 40 DIEB CCc1ccc(C(=O)/C=C/Nc2ccc(OC)cc2OC)cc1 4180816 WEMPGLDTWCHPMX-VAWYXSNFSA-N 311.381 4.075 30 40 DIEB CCc1cc(Oc2cccnc2)n2c(nc3ccccc32)c1C#N 8308743 HYLATWTXAMNGDF-UHFFFAOYSA-N 314.348 4.109 30 40 DIEB Cc1nc2scc(C)n2c1/C=N/Nc1ccc2ccccc2n1 23219795 SRDLBXVIRPFYLB-GIJQJNRQSA-N 321.409 4.007 30 40 DIEB COc1cc(/C=C2/Cc3ccccc3C2=O)ccc1OC(F)F 33377880 WGWOYNFEDHNPRQ-JYRVWZFOSA-N 316.303 4.119 30 40 DIEB N#Cc1ccc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1 40069419 XJPAFFIKAUYDIG-KRWDZBQOSA-N 310.784 4.189 30 40 DIEB C=C[C@]1(C)C=C2[C@@H](O)C[C@@H]3C(C)(C)CCC[C@@]3(CO)[C@H]2CC1 104270002 LLFMTZAPZGDWMG-VBYALHQYSA-N 304.474 4.085 30 40 DIEB CCc1cnccc1[C@H](C)/N=C(/O)N[C@@H]1CC[C@@H]2CCC[C@H]2C1 329186855 QQOWVWFSBWKEJJ-QSPRXWTASA-N 315.461 4.177 30 40 DIEB C=C(C)COc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1 490584 XEUBQUXHXCUGRZ-UHFFFAOYSA-N 322.360 4.424 30 40 DIEB biogenic O=C1CCCC2=C1[C@H](c1ccsc1)CC(=O)N2c1ccccc1 1079459 RVWJVVXBHRVIFO-HNNXBMFYSA-N 323.417 4.276 30 40 DIEB N#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)C12CCCCC2 4592569 OAKVOTSBFVMMEV-YMVOSSCXSA-N 322.452 4.386 30 40 DIEB C=C(COC(C)=O)C[C@H](/C=C(/C)CCC=C(C)C)OC(C)=O 8655505 ZAXYWVMAJQQJNL-BLSFAOBESA-N 308.418 4.120 30 40 DIEB FC(F)(F)c1cccc(/C=N/Nc2nc3ccccc3o2)c1 12560447 HSTJLXPEVRUMNA-DJKKODMXSA-N 305.259 4.293 30 40 DIEB COc1ccc(Cl)c(N/C=C/C(=O)c2ccc(C)cc2)c1 16291683 QBMFMNROHFJIRY-MDZDMXLPSA-N 301.773 4.466 30 40 DIEB Oc1ccc2oc3c(c2c1/C=N/Cc1ccncc1)CCCC3 18128353 DVBZTSCFPHABQS-CIAFOILYSA-N 306.365 4.031 30 40 DIEB CCc1ccccc1/N=C/c1ccc(OCC(=O)O)c(Cl)c1 59250250 KVWUFSJLRHIDGH-VXLYETTFSA-N 317.772 4.116 30 40 DIEB N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NCc1ccccc1 96346467 WOWADPVSWCQLHJ-DLBZAZTESA-N 315.376 4.429 30 40 DIEB CCOC(=O)c1cccc(/N=C\c2c(O)ccc3ccccc23)c1 100248230 ARLOXIZLSGCIGG-BKUYFWCQSA-N 319.360 4.473 30 40 DIEB N#Cc1cc(N)ccc1N(Cc1ccccc1)Cc1ccccc1 225498540 GCEMBQSVLHKZOH-UHFFFAOYSA-N 313.404 4.347 30 40 DIEB Oc1cccc(OCCCC(F)(F)C(F)(F)C(F)(F)F)c1 1565662266 FQFFLOTXEFUDCY-UHFFFAOYSA-N 320.204 4.384 30 40 DIEB Cc1ccc(CNc2oc(-c3ccc(F)cc3)nc2C#N)cc1 65789 NBXWSBWBKXAKJD-UHFFFAOYSA-N 307.328 4.273 30 40 DIEB CN(C(=O)c1ccc(Cl)cc1)C1=CCCC[C@@H]1CCC#N 2306170 NSQHLSVYQWZRNN-CYBMUJFWSA-N 302.805 4.400 30 40 DIEB CC(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1 7442738 UBMTXQNROFQQJV-WEVVVXLNSA-N 321.376 4.037 30 40 DIEB Cc1c(Cl)cccc1Nc1nnc(S[C@H](C)C#N)s1 14183283 GHBRJDUMGSJMIO-SSDOTTSWSA-N 310.835 4.248 30 40 DIEB Oc1ccc(/C(=N\Nc2ccccc2)c2ccc(F)cc2)cc1 16488123 VVNMCMUXHJMKGB-QOCHGBHMSA-N 306.340 4.396 30 40 DIEB C[C@H]1C[C@@H](C)CN(c2oc(/C=C/c3cccs3)nc2C#N)C1 16768489 JEFYNVXXWVNDPR-JARXHUJSSA-N 313.426 4.260 30 40 DIEB CCCOc1ccc(/C=C2/COc3ccc(OC)cc3C2=O)cc1 96812637 SOMSMVVNGWKHJD-PTNGSMBKSA-N 324.376 4.143 30 40 DIEB CCCCCCCCOc1ccc(C(=O)C(=O)OCC)cc1 101106089 XVEPZQZJCLBHHQ-UHFFFAOYSA-N 306.402 4.172 30 40 DIEB N#Cc1ccsc1NC(=O)Cc1ccc(-c2ccccc2)cc1 14626658 QHBUFURVSDYKGW-UHFFFAOYSA-N 318.401 4.468 30 40 DIEB CCSCCC(=O)Nc1ccccc1SC[C@@H](C)C#N 65453518 XLPCTNCGQYHUPN-LBPRGKRZSA-N 308.472 4.020 30 40 DIEB Cc1ccc(C)c(CSc2nc3c(cc2C#N)C(=O)CCC3)c1 95349515 DFEBSROHZTVMKK-UHFFFAOYSA-N 322.433 4.381 30 40 DIEB COc1ccc2c(c1)-c1nc(/N=C/c3ccncc3)sc1CC2 408723114 QKJOUTOOKMNAJU-RGVLZGJSSA-N 321.405 4.063 30 40 DIEB CCOc1ccc(Cl)cc1/C=N/c1ccc(NC(C)=O)cc1 409094598 DMRYRZBQWNUKSD-YBFXNURJSA-N 316.788 4.448 30 40 DIEB N#C[C@@H]1Cc2cc(Br)ccc2-c2cc(F)ccc21 133237 LUNKMBNWLHUHFM-JTQLQIEISA-N 302.146 4.418 30 40 DIEB Oc1ccc2ccccc2c1/C=N/c1cccc2nsnc12 272105 OZEIWQDOZYBVKI-VCHYOVAHSA-N 305.362 4.301 30 40 DIEB CCCCOC(=O)c1ccc(OCc2ccc(C#N)cc2)cc1 3457040 LYDZXHNUPNNTCT-UHFFFAOYSA-N 309.365 4.094 30 40 DIEB N#Cc1ccc(OCC(=O)c2ccc(Cl)cc2)c(Cl)c1 7855758 HNISTCVBWANHLK-UHFFFAOYSA-N 306.148 4.127 30 40 DIEB Cc1occc1C(=O)Nc1cccc(C#Cc2ccccc2)c1 12938331 DUPQEDMISLBNMO-UHFFFAOYSA-N 301.345 4.240 30 40 DIEB O=C(/C=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccccc1 13406583 WLMCFXQYYXNBHT-JLHYYAGUSA-N 318.328 4.395 30 40 DIEB O/N=C(/CC(O)(c1ccccc1)c1ccccc1)c1ccccc1 16924572 QBVVFBCSKNKQBS-XDOYNYLZSA-N 317.388 4.191 30 40 DIEB C(=N/Nc1ccc2ccccc2n1)\c1cccn1-c1ccccc1 59248910 DHPAXXMECPEVBJ-RCCKNPSSSA-N 312.376 4.472 30 40 DIEB CCOc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1OC 97262331 HQRAEBQDVWTKRB-UHFFFAOYSA-N 316.788 4.231 30 40 DIEB COc1cc(C(C)=O)ccc1Oc1cccc(Cl)c1C#N 9450954 HDWKDCHJHHMZLR-UHFFFAOYSA-N 301.729 4.215 30 40 DIEB CC(=O)C1=CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C 245204583 DNUWMYUNKVSEGO-GKBFQHABSA-N 308.421 4.340 30 40 DIEB CN(C)c1ccc(-n2cccc2/C=N/c2ccc(C#N)cc2)cc1 408953359 OWCMPMUVBLWEIU-PXLXIMEGSA-N 314.392 4.166 30 40 DIEB COc1cc2c(cc1/C=N/c1cccc(Cl)c1Cl)OCO2 409072714 KPQVNTJDDITJLW-CNHKJKLMSA-N 324.163 4.481 30 40 DIEB C(=N\N=C\c1ccco1)\c1cccc(OCc2ccccc2)c1 5030361 YIPQYFLXLFBPBC-IWXNDQKYSA-N 304.349 4.312 30 40 DIEB N#Cc1ccccc1COC(=O)CC12CC3CC(CC(C3)C1)C2 5111896 WJMLOROYSQXFFJ-UHFFFAOYSA-N 309.409 4.208 30 40 DIEB ON=C1[C@H]2CCC[C@@H]1[C@H](c1ccccc1)N[C@@H]2c1ccccc1 5493405 RIOCFBAWPXRPAZ-SEXKYXSUSA-N 306.409 4.319 30 40 DIEB N#Cc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1 5616331 JKNOHIUZRWSJLF-SRZZPIQSSA-N 306.756 4.206 30 40 DIEB Oc1ccc(Br)cc1/C=N/c1ccc2c(c1)CCC2 44835816 CWRQOEACNWBALP-VCHYOVAHSA-N 316.198 4.394 30 40 DIEB COc1ccc2c(c1)C(=O)/C(=C\c1ccc(SC)cc1)CO2 58192316 ZTOFUBGPNVEWKU-LCYFTJDESA-N 312.390 4.076 30 40 DIEB CCSCc1ccc(C(=O)[C@H](C#N)c2nc(C)cs2)cc1 69739599 UUQVVEHBYMQINP-AWEZNQCLSA-N 316.451 4.195 30 40 DIEB N#CCC[C@@H](NC1CCN(c2ccccc2)CC1)c1ccccc1 90665761 BNLGXXZDVSNCKT-OAQYLSRUSA-N 319.452 4.290 30 40 DIEB C=C1CCC(NC(=O)CCc2ccc(OCCC)cc2)CC1 618255952 AZMKUELZMNRALW-UHFFFAOYSA-N 301.430 4.023 30 40 DIEB O=[N+]([O-])c1ccc(/C=C/C=N/Nc2nc3ccccc3s2)cc1 5605069 FGBOPDBABTYGRP-CRXRTXPVSA-N 324.365 4.316 30 40 DIEB O=C1/C(=C/c2ccccc2C(F)(F)F)COc2ccccc21 6652011 DETGBLFFTMXMIB-FMIVXFBMSA-N 304.267 4.364 30 40 DIEB N#Cc1ccccc1CSc1nnc(-c2ccc(F)cc2)o1 7005908 GXMAIRMQKYKSTL-UHFFFAOYSA-N 311.341 4.040 30 40 DIEB COc1ccc(OC)c(N/C=C/C(=O)c2cc(C)ccc2C)c1 44844376 VVLLKHXCAQQDNX-MDZDMXLPSA-N 311.381 4.129 30 40 DIEB CN(Cc1cccc2ccccc12)c1snc(Cl)c1C#N 83864202 FTNJMWOPECYQAK-UHFFFAOYSA-N 313.813 4.458 30 40 DIEB N#C/C(=N\Nc1ccc(Cl)cc1Cl)C(=O)c1ccccc1 103743901 LBOKQFNFMLTYBS-XSFVSMFZSA-N 318.163 4.168 30 40 DIEB N#Cc1ccc2ccn(Cc3cccc(Br)c3)c2c1 216945310 NHWLZOMBYROPIK-UHFFFAOYSA-N 311.182 4.324 30 40 DIEB CCOc1ccc(/C(C)=N/NCc2ccccc2Cl)cc1 408710568 JKKPNODJQFHCPY-DEDYPNTBSA-N 302.805 4.253 30 40 DIEB C[C@@H](Cc1csc2ccccc12)NC(=O)c1cccc(C#N)c1 575620819 MINUUJDJIWCBHL-ZDUSSCGKSA-N 320.417 4.134 30 40 DIEB CCCCCCCCCNC(=O)c1ccc([N+](=O)[O-])c(C)c1 2736900 RPVVHFWHKDYDBY-UHFFFAOYSA-N 306.406 4.384 30 40 DIEB CN(C)c1ccc(/C=C2/CCC/C(=C\c3ccncc3)C2=O)cc1 4834369 CUBHRCBBDZACIB-KPNKYRRCSA-N 318.420 4.368 30 40 DIEB N#Cc1ccccc1-c1ccccc1C(=O)N1CCCCCC1 10029141 XSNAYNTYSXLTQK-UHFFFAOYSA-N 304.393 4.241 30 40 DIEB C=CCN(Cc1cnc(-c2cccc(C)c2)nc1)Cc1ccco1 55387169 JEFMXEMFEVIYLO-UHFFFAOYSA-N 319.408 4.233 30 40 DIEB C#CCOc1ccc(Cl)cc1CNc1ccc(OCC)cc1 409115114 KEXWJKFZLGTTTO-UHFFFAOYSA-N 315.800 4.363 30 40 DIEB C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc2ccccc2c1O 6592724 NTXHMWPTSWKUBL-UDWIEESQSA-N 320.348 4.080 30 40 DIEB CCOc1nc2c(c(-c3ccco3)c1C#N)CCc1ccccc1-2 12967949 YSAKOMFNVAJIEP-UHFFFAOYSA-N 316.360 4.378 30 40 DIEB C=CCNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N 18995747 XAGUECZWDLGNDG-UHFFFAOYSA-N 303.287 4.237 30 40 DIEB Clc1cccc(C/N=C/c2c(Cl)nc3sccn23)c1 100334758 IGNYKFIZAWSXOH-LZYBPNLTSA-N 310.209 4.322 30 40 DIEB c1ccc(N/N=C(\c2ccccc2)c2nc3ccccc3[nH]2)cc1 4613435 SDVACYJPXHBVKR-LYBHJNIJSA-N 312.376 4.427 30 40 DIEB C=CCOc1cccc(NC(=O)CCc2ccccc2Cl)c1 10458214 DKPSLWCWPYOBGX-UHFFFAOYSA-N 315.800 4.476 30 40 DIEB CCN(CC)c1ccc(/N=C(/C(C)=O)C(=O)c2ccccc2)cc1 16678492 HRWCSIFMSFJYOF-VZCXRCSSSA-N 322.408 4.077 30 40 DIEB N#C[C@H](C(=O)c1ccc(F)c(F)c1)c1nc2ccccc2s1 47365240 COZCGGVINFWDTF-SNVBAGLBSA-N 314.316 4.065 30 40 DIEB O=C(/C=C/c1ccccc1)c1ccc(Br)cc1F 98185087 VMOIXOFKDAIENC-RMKNXTFCSA-N 305.146 4.484 30 40 DIEB C[C@@H]1[C@@H](n2c(N)c(C#N)c3nc4ccccc4nc32)CCC[C@H]1C 248177373 ZRVKUHPGRYCBQJ-WQGACYEGSA-N 319.412 4.036 30 40 DIEB C#CCn1c(C)c(/C=C2\Cc3ccccc3C2=O)c2ccccc21 409370576 BCIQSGKKCSEZLF-SAPNQHFASA-N 311.384 4.405 30 40 DIEB CC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@H]1c1ccccc1 6138247 JFDMJILXRCTUOJ-SFHVURJKSA-N 315.372 4.419 30 40 DIEB Cc1ccc(C)c2sc(NC(=O)c3cccc(C#N)c3)nc12 12950127 QFDRTXYHTLZJRZ-UHFFFAOYSA-N 307.378 4.037 30 40 DIEB COc1ccc(C(=O)/C=C/c2sc(Cl)nc2Cl)cc1 80325328 ZXNZMCPVSJMQPQ-VOTSOKGWSA-N 314.193 4.355 30 40 DIEB COc1ccc2c(c1)CC/C(=C\c1ccc(C)c([N+](=O)[O-])c1)C2=O 96792324 UWXMSXTVDYRTJA-OQLLNIDSSA-N 323.348 4.124 30 40 DIEB COc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1C(=O)O 100287213 YIFRXUBQZVCNPN-QGMBQPNBSA-N 324.163 4.451 30 40 DIEB CC1(C)COc2ccc(/C=C/C(=O)c3ccccc3)cc2OC1 225371489 XWWZRLUPYBXGDB-CSKARUKUSA-N 308.377 4.380 30 40 DIEB COc1ccc(/N=C\c2ccc(N3CCCCC3)cc2OC)cc1 409234811 MQJAZSVGRIUQMV-QNGOZBTKSA-N 324.424 4.445 30 40 DIEB O=C(/C=C/c1ccc(F)cc1)c1ccccc1Br 5128706 NTZGMCDZGVDFLJ-JXMROGBWSA-N 305.146 4.484 30 40 DIEB CCc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc1[N+](=O)[O-] 6831919 XKAWSVPJPVNRIQ-WUXMJOGZSA-N 324.380 4.119 30 40 DIEB C=CCSc1nc2ccccc2n1C(=O)/C=C\c1ccco1 33524712 QQBKIPDMMPTWCO-KTKRTIGZSA-N 310.378 4.261 30 40 DIEB CC(=O)Nc1ccc(/C=N\c2cccc(C(F)(F)F)c2)cc1 104227020 SWOAPDCGABKMQF-JMIUGGIZSA-N 306.287 4.414 30 40 DIEB O[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F 167767216 INQXRKNPNXYHSG-ZETCQYMHSA-N 312.131 4.320 30 40 DIEB C=CCOC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1C 216936334 GJSMVYFKLPHBKW-UHFFFAOYSA-N 320.344 4.111 30 40 DIEB Cc1ccc2c(C)c(C(=O)Nc3cccc(F)c3C#N)oc2c1 526052283 PYHPESWSHLQKMR-UHFFFAOYSA-N 308.312 4.313 30 40 DIEB Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1Br 38114 IODKLQSNWRXNCM-UHFFFAOYSA-N 308.219 4.442 30 40 DIEB CCCCCCCCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 2734225 RAYUANZCHYYMAS-SDNWHVSQSA-N 318.417 4.475 30 40 DIEB Cc1noc2c1[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 5559844 KVCMMQWFUKZXPL-INIZCTEOSA-N 308.381 4.184 30 40 DIEB CCc1ccc(N/N=C(\C#N)c2nc3ccccc3s2)cc1 6051501 AGSGMBDKCNHIPN-RCCKNPSSSA-N 306.394 4.198 30 40 DIEB O=[N+]([O-])c1ccccc1N/N=C/c1c(Cl)[nH]c2ccccc12 17062432 JPDFUQLGNIUXNO-RQZCQDPDSA-N 314.732 4.176 30 40 DIEB N#C[C@H](Cc1cccs1)C(=O)Nc1cccc2ccccc12 57523388 MUXLDKADABDPBZ-AWEZNQCLSA-N 306.390 4.222 30 40 DIEB N#Cc1cc(Br)c(-c2ccc(F)cc2)nc1Cl 257197925 NNCNWOMJANAGGH-UHFFFAOYSA-N 311.541 4.175 30 40 DIEB C[C]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12 1560403716 GAFSAKRFIPVHRI-ROMHJBHXSA-N 301.450 4.083 30 40 DIEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(Br)cc1 5362016 AEBKLSUOZQRULS-CXUHLZMHSA-N 319.158 4.416 30 40 DIEB CC(C)[C@@](C)(C#N)NC(=O)CSc1ccc(C(C)(C)C)cc1 5999463 WOSUNJWUSOOUTO-GOSISDBHSA-N 318.486 4.131 30 40 DIEB C/C(=N\OC(=O)c1cccs1)[C@H]1C[C@@H]1c1ccc(F)cc1 12350785 INXOPCBIJBXJMF-DTVMNVQKSA-N 303.358 4.224 30 40 DIEB C=CCOC(=O)c1sc2nc(-c3ccc(C)cc3)cn2c1C 26840930 VVEXKBCPAWCZHT-UHFFFAOYSA-N 312.394 4.022 30 40 DIEB C[C@H](C#N)CSc1ccccc1NC(=O)C[C@@H]1C=CCC1 65453468 WSNDPQHUGGIPIZ-ZIAGYGMSSA-N 300.427 4.233 30 40 DIEB CCCCOC(=O)OCCC(F)(C(F)(F)F)C(F)(F)F 1083809847 SFCKDIBKEZRHLC-UHFFFAOYSA-N 314.197 4.163 30 40 DIEB C#CC(CC)(CC)NC(=O)COc1ccccc1-c1ccccc1 6602487 ROEWCFXGVGWQFN-UHFFFAOYSA-N 321.420 4.041 30 40 DIEB CC(=O)Oc1c(/C=N\N(C)c2ccccc2)sc2ccccc12 17186324 GPDNBWGHSJHVTQ-UNOMPAQXSA-N 324.405 4.297 30 40 DIEB CC(C)Sc1nc(N2CCCCC2)c2c(c1C#N)CCCC2 19995095 HKMAAAIBSYRXDE-UHFFFAOYSA-N 315.486 4.323 30 40 DIEB CCOC(=O)c1ccc(/N=C/c2ccc3ccccc3c2O)cc1 32101600 OJTKTVORMNKZLP-FYJGNVAPSA-N 319.360 4.473 30 40 DIEB CC(=O)Nc1ccc(/C=C2/CCOc3c(C)cccc3C2=O)cc1 96988711 RHWNKOWDTRGWOT-VBKFSLOCSA-N 321.376 4.002 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CO 118923914 LUCIDJBINAIGTD-FCRAODNPSA-N 302.458 4.127 30 40 DIEB Cc1cc(/C=N\c2cccc(C(=O)O)c2)ccc1N1CCCC1 408851163 VSGZOMFOEZCBGO-MOSHPQCFSA-N 308.381 4.044 30 40 DIEB COc1cc(/C=N/c2cccc(Cl)c2C)ccc1OC(C)=O 273931 HSFOBGQNZCVHOI-VXLYETTFSA-N 317.772 4.333 30 40 DIEB C=C[C@@](C)(O)CC[C@H]1C(=C)[C@@H](O)C[C@@H]2C(C)(C)CCC[C@@]12C 5179503 ANTWOQSCTZFYJO-OIGVQNGMSA-N 306.490 4.473 30 40 DIEB N#Cc1ccc(C(=O)N[C@@H](c2cccs2)C2CCCC2)cc1 32398322 WEHKCEXVAWQFJU-QGZVFWFLSA-N 310.422 4.281 30 40 DIEB CCOc1cc2c(cc1/C=N\c1ccccc1SC)OCO2 409106507 SBQSUDGTKGEYBM-ZDLGFXPLSA-N 315.394 4.287 30 40 DIEB Fc1cc(/C=N\c2ccccc2Cl)ccc1N1CCOCC1 409132780 JZPTURNOPYILSE-NDENLUEZSA-N 318.779 4.066 30 40 DIEB Cc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1F 575357368 FFEQEGNWAUPROK-UHFFFAOYSA-N 306.152 4.150 30 40 DIEB Cc1sc(N/N=C/c2ccc(C#N)cc2)nc1-c1ccccc1 9668258 VNRFZRBSVVUJNK-UDWIEESQSA-N 318.405 4.436 30 40 DIEB COc1ccc(CNc2c(C#N)cnc3ccc(Cl)cc23)cc1 16840737 LKKCCYFWBRECRZ-UHFFFAOYSA-N 323.783 4.381 30 40 DIEB C=CCO/N=C(\CCC)C1=C(NC(C)(C)C)CC(C)(C)CC1=O 19204905 BHVPJYGBQHVKOP-KGENOOAVSA-N 320.477 4.376 30 40 DIEB COc1ccc(C(=O)/C=C\Nc2ccc(Cl)cc2F)cc1 100662134 PEISTUARQFOCKN-HJWRWDBZSA-N 305.736 4.296 30 40 DIEB C=CCc1cc(/C=N\OCc2ccccc2)cc(OCC)c1O 408844799 DATZLMWYFZPIPC-MOSHPQCFSA-N 311.381 4.070 30 40 DIEB O=C(O)c1cccc(-n2cccc2/C=N/c2cccc(F)c2)c1 409100121 SNIATXXQEQXHOX-UDWIEESQSA-N 308.312 4.065 30 40 DIEB C[C@H]1CCc2sc(NC(=O)c3ccc(F)cc3)c(C#N)c2C1 4070053 URBJUIPMXGHKFK-JTQLQIEISA-N 314.385 4.136 30 40 DIEB CCCCc1nnc(S)n1/N=C/c1ccc(C(C)(C)C)cc1 6072963 UFQZMFNLSLKVLH-LDADJPATSA-N 316.474 4.089 30 40 DIEB COc1ccc(C#N)cc1OCc1ccc(Cl)c(Cl)c1 11885583 TVAKJPNHBXWQIP-UHFFFAOYSA-N 308.164 4.453 30 40 DIEB COc1ccc(C(=O)/C=C/S/C(=N/C#N)SC(C)C)cc1 16575709 BWPOCRDXQPWAEY-BFRXKNJOSA-N 320.439 4.103 30 40 DIEB Cc1noc2c1[C@@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 20716818 IASWXXASTMJKPK-OAHLLOKOSA-N 314.410 4.245 30 40 DIEB COc1ccc(Cl)cc1/N=C/c1ccc(N2CCCC2)o1 59138667 CNSXZQRZNGFNAT-WOJGMQOQSA-N 304.777 4.292 30 40 DIEB O=C(Oc1c(Cl)cc(/C=N\O)cc1Cl)c1ccccc1 216944892 NUUNNUZLTJOFGV-IUXPMGMMSA-N 310.136 4.021 30 40 DIEB CCc1cccc2c(C#N)cn(CCOc3ccccc3C)c12 409205181 OHIOSRIPPGACAA-UHFFFAOYSA-N 304.393 4.463 30 40 DIEB CCN(CC)c1ccc(/C=N/c2ccc(C(C)=O)cc2)c(O)c1 340234 PDGXZXRPVKHTBS-DEDYPNTBSA-N 310.397 4.192 30 40 DIEB Cc1cc(O)c(C(C)C)cc1/N=C\c1cc([N+](=O)[O-])ccc1O 17289629 ROSPJCSOKYZZKR-NVMNQCDNSA-N 314.341 4.188 30 40 DIEB CC[C@@H](C)C[C@](C)(O)C#Cc1ccccc1OC(F)(F)F 95633904 PBSCRXSHMFUQOC-IUODEOHRSA-N 300.320 4.124 30 40 DIEB Cc1ccc(C)c([C@@H](C)NC(=S)Nc2ccc(CC#N)cc2)c1 225536017 QXDAVYCIXNDDPV-OAHLLOKOSA-N 323.465 4.417 30 40 DIEB N#Cc1ccccc1CO/N=C/c1ccc(-c2ccccc2)o1 408595739 MYUNCWLBEAOUMH-FYJGNVAPSA-N 302.333 4.369 30 40 DIEB C#CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1OC 409218626 WKZSLRABBMEMCC-UDWIEESQSA-N 313.784 4.420 30 40 DIEB C[C@@H]1C[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@@]23O[C@@H]2[C@H](C)C[C@H]13 2060993529 YQSKKSGGHGINRZ-WFFSHHRASA-N 304.474 4.013 30 40 DIEB C=CCn1c(-c2ccccc2C)nc2nc3ccccc3nc21 542273 ZJHCGHJILQEKDQ-UHFFFAOYSA-N 300.365 4.141 30 40 DIEB Cc1ccc(C)c(N/C(S)=N\Nc2ccc(F)cc2F)c1 6566662 BLOFRAZGMUZIPH-UHFFFAOYSA-N 307.369 4.306 30 40 DIEB N#Cc1cccc(NC(=O)c2cc(C3CC3)nc3ccccc23)c1 8135441 SUXKTEIALWKBCP-UHFFFAOYSA-N 313.360 4.236 30 40 DIEB C/C(=N/NS(=O)(=O)c1ccc(C(C)C)cc1)C1CCCCC1 17056273 IADVYWYHYPELIP-JXAWBTAJSA-N 322.474 4.045 30 40 DIEB C[C@H](/N=C/c1cc(Br)ccc1O)c1ccccc1 18032605 OISFOSGBMZIRQI-MUOOZZNISA-N 304.187 4.335 30 40 DIEB CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1cccs1 20331183 KBJRBPRENJJKMQ-UHFFFAOYSA-N 305.406 4.493 30 40 DIEB Brc1cccc(/N=C/c2ccc(N3CCCC3)o2)c1 59138664 OUQVMWQKAJRSQB-GZTJUZNOSA-N 319.202 4.393 30 40 DIEB Cc1cc(N2CCCC2)ccc1/C=N/OCc1ccccc1C#N 408594687 JPROUZRIZNVKQD-HYARGMPZSA-N 319.408 4.018 30 40 DIEB Cc1[nH]c2ccccc2c1-c1c(-c2ccccc2)cnc(N)c1C#N 408981233 VKXQKJQWAVLJTJ-UHFFFAOYSA-N 324.387 4.659 30 40 DIEB O=C(/C=C/Nc1ccc([N+](=O)[O-])c(Cl)c1)c1cccs1 409350892 UVMOHPOLGWKQGB-AATRIKPKSA-N 308.746 4.118 30 40 DIEB COc1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 288397 BKRRPZUBSJTKAJ-RQZCQDPDSA-N 320.732 4.016 30 40 DIEB CC(C)(C)NC(=O)c1ccccc1Sc1ccccc1C#N 382026 BTCWMEGMOIOKEJ-UHFFFAOYSA-N 310.422 4.238 30 40 DIEB N#CCOc1ccccc1/C=N/c1sc2c(c1C#N)CCCC2 2899511 HUKRUNJCEPJLAH-CIAFOILYSA-N 321.405 4.152 30 40 DIEB Cc1c(C(=O)c2cccc(F)c2)c2ccccn2c1CCC#N 3242399 ZFSTUIQPVNGVEB-UHFFFAOYSA-N 306.340 4.074 30 40 DIEB CC(=O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C 4706033 CQNNLXQECGKHEH-DAUOMPHXSA-N 300.442 4.333 30 40 DIEB O=C1c2ccccc2SC[C@]12O[C@H]2c1ccc(Cl)cc1 5663325 VYVHONMJLUAOAQ-HOTGVXAUSA-N 302.782 4.139 30 40 DIEB C=CCn1c(CSCc2ccc(Cl)cc2)n[nH]c1=S 5817014 WFRKLYRGWBWNSG-UHFFFAOYSA-N 311.863 4.213 30 40 DIEB C/C(=N\Nc1nncc2ccccc12)c1cc2ccccc2o1 6287676 IBASUQYYNADESE-UDWIEESQSA-N 302.337 4.212 30 40 DIEB C=CCn1c(C)cs/c1=N\c1cccc(Br)c1 13014964 UOWFXMAQUZQNHW-SQFISAMPSA-N 309.232 4.039 30 40 DIEB C#CCOC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 226257865 ZWGUPMFWGKTENI-GQCTYLIASA-N 321.159 4.443 30 40 DIEB Cc1ccc(-c2n[nH]c(=S)n2N=Cc2sccc2C)cc1 254342973 RWNDBLPDJBCYPU-UHFFFAOYSA-N 314.439 4.168 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1cc(C)cc(C)c1 408740463 KWBUSNNQODJSRT-BAOGCXAUSA-N 305.381 4.045 30 40 DIEB COc1ccc(-n2cccc2/C=N\c2ccc(N(C)C)cc2)cc1 408853857 YMLRHEHAQSVKJR-QNGOZBTKSA-N 319.408 4.303 30 40 DIEB COC(=O)c1cccc(/N=C\c2ccc(N3CCCCC3)cc2)c1 408962474 YMFMENLWTPMRBU-QNGOZBTKSA-N 322.408 4.214 30 40 DIEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1c[nH]c2ccccc12 408981135 UTFZVPZVHWECAO-UHFFFAOYSA-N 310.360 4.351 30 40 DIEB CCc1ccccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F 575357626 PGCMNBMGNFVZIK-UHFFFAOYSA-N 302.189 4.265 30 40 DIEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)OC)c2C#N)C1 2771531 IJNCHJFTPLPKRG-JTQLQIEISA-N 306.431 4.339 30 40 DIEB CCCCCCCCc1nnc(NC(=O)c2ccco2)s1 3045114 OMZKKAXWKCSIGR-UHFFFAOYSA-N 307.419 4.286 30 40 DIEB aggregator CCCCCCCCNC(=O)C(=O)Nc1ccc(C)c(Cl)c1 100992780 WMIUGUIBIDSFPU-UHFFFAOYSA-N 324.852 4.064 30 40 DIEB O=C(Nc1cccc(C#Cc2cccs2)c1)[C@@H]1C[C@H]2C=C[C@H]1C2 102881743 HACBPNRAEZTQES-TXPKVOOTSA-N 319.429 4.299 30 40 DIEB C=C[C@]1(C)C[C@@H]2CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)C2=CC1=O 252506805 VNOMXNULTAUIDL-ORDFMZHBSA-N 316.441 4.385 30 40 DIEB biogenic,in-vitro C[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H]1C2=CC[C@]2(C)[C@H]1CC[C@]2(C)O 263611116 WUWUSCYXVYUKNZ-PCLCJBNISA-N 314.469 4.435 30 40 DIEB N#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2ccccc2)c1=O 1388550 CEDJUGLTFSZAHJ-UHFFFAOYSA-N 320.779 4.089 30 40 DIEB C=CCSc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3 1825364 COPLKTINYWRCHG-UHFFFAOYSA-N 323.512 4.120 30 40 DIEB CC/N=C1\S/C(=C/c2cccc3ccccc23)C(=O)N1CC 5552173 GJEWFQKEXVDIPF-BOXNHUFISA-N 310.422 4.152 30 40 DIEB CC(C)Oc1ccc(/C=N/NCc2ccccc2Cl)cc1 8811807 OXGREYXKNUZMTO-YBFXNURJSA-N 302.805 4.251 30 40 DIEB CC[n+]1c(/C=N\c2ccc(N(C)C)cc2)sc2ccccc21 17024302 SIKNMJZVEJMUKQ-UHFFFAOYSA-N 310.446 4.025 30 40 DIEB C(=N\CC/N=C/c1c[nH]c2ccccc12)\c1c[nH]c2ccccc12 17174017 CCQRXDIXFASIRB-ZCJKAFFOSA-N 314.392 4.187 30 40 DIEB C[C@H]1CCc2c(sc(/N=C/c3ccc4c(c3)OCO4)c2C#N)C1 100551108 HYEBISGQKDCLRJ-QQZXWGPFSA-N 324.405 4.224 30 40 DIEB COC(=O)c1cccc(/N=C\c2cccn2-c2ccccc2)c1 408810505 KVFWZLQYYKGHJO-ZHZULCJRSA-N 304.349 4.015 30 40 DIEB COC(=O)c1ccc(/N=C/c2ccc(Br)s2)cc1 46371 DRSUNSHKLNSQDD-OVCLIPMQSA-N 324.199 4.048 30 40 DIEB CCN(CC)c1ccc(/C=N/Nc2ccccc2Cl)c(O)c1 4867220 IROTXOZOVCGNFD-XDHOZWIPSA-N 317.820 4.338 30 40 DIEB O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2 5129123 PVXWJNBKPTXEES-FNORWQNLSA-N 320.266 4.330 30 40 DIEB CC(=O)Nc1cccc(/C(C)=N/Nc2nc3ccccc3s2)c1 5161504 KZUDUGROAQSHKR-RGVLZGJSSA-N 324.409 4.091 30 40 DIEB O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N(Cc1ccccc1)c1ccccc1 16479676 FBWWWHSZHASTEF-FHDJZPIGSA-N 306.409 4.322 30 40 DIEB C#Cc1cccc(NC(=O)c2csc(-c3ccccc3)n2)c1 24716149 LGCITKJMPIXTHQ-UHFFFAOYSA-N 304.374 4.044 30 40 DIEB COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)c(C)c1 35489929 ZMTRBBULFOFXKM-UHFFFAOYSA-N 321.424 4.179 30 40 DIEB COc1ccc(OC)c(C(=O)/C=C/Nc2cccc(C)c2C)c1 51318554 PIRQNVQUCQSLDI-ZHACJKMWSA-N 311.381 4.129 30 40 DIEB C=CCc1cc(C(=O)N[C@H](C)c2ccc(CC)cc2)ccc1OC 224708304 COTPYUSBEMJWBJ-OAHLLOKOSA-N 323.436 4.477 30 40 DIEB CCC1=CC(=O)[C@H](C)[C@H]([C@@H](C)c2ccc(C)cc2/C=C/CO)O1 1772591454 WXBORBNFASCHJC-YRYILAKZSA-N 314.425 4.002 30 40 DIEB C=C(C)CSc1nc(N)c2c3c(sc2n1)C[C@@H](C)CC3 4123238 FTHXRTKVUGJMEF-VIFPVBQESA-N 305.472 4.067 30 40 DIEB CCc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(C)cc2)S1 5376284 PDCBSCVKOALUMD-ATVHPVEESA-N 322.433 4.449 30 40 DIEB CCN(CCC#N)c1ccc(CNCc2ccc(C)cc2)c(C)c1 5689808 KBWNAYASBBTJPP-UHFFFAOYSA-N 321.468 4.333 30 40 DIEB COc1ccc(C(=O)/C=C/c2ccsc2)cc1Br 7717724 AJELEHSVWUSWIQ-DUXPYHPUSA-N 323.211 4.415 30 40 DIEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1ccccc1 16450955 AWZHDAXOIVPZAS-UVTDQMKNSA-N 314.797 4.232 30 40 DIEB CCCC(=O)Nc1ccc2sc(N/N=C(/C)CC)nc2c1 72229653 WWIHIXAKPLXZCN-ZDLGFXPLSA-N 304.419 4.233 30 40 DIEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 196259836 LSMHNSCWHUQVDP-UHFFFAOYSA-N 321.829 4.030 30 40 DIEB C=CCOc1ccc(NC(=S)NCCC2=CCCCC2)cc1 225355496 TYTUYMNKEWQVPR-UHFFFAOYSA-N 316.470 4.428 30 40 DIEB CSc1nc(CCc2ccccc2)c2c(c1C#N)CCCC2 520944 SWDUABUROOYJND-UHFFFAOYSA-N 308.450 4.339 30 40 DIEB C=CCN(CC=C)c1nc(-c2ccccc2)nc2ccccc12 4340267 JQERPZNIOAVOKL-UHFFFAOYSA-N 301.393 4.475 30 40 DIEB CN1[C@H]2CC[C@@H]1/C(=C/c1ccccc1)C(=O)/C2=C/c1ccccc1 13124209 UYTWVEVNIDBOOP-CCIYMZGUSA-N 315.416 4.199 30 40 DIEB C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 14486165 WQBNGXOJBVBQKP-ALCQSMKISA-N 316.441 4.219 30 40 DIEB endogenous,in-man CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccncc1 18244215 AGJHUQHJHISOJK-LJQANCHMSA-N 319.408 4.304 30 40 DIEB N#Cc1ccccc1COc1c(Cl)cc(/C=N/O)cc1Cl 33562072 OFZQGTCTFGVUGR-UFWORHAWSA-N 321.163 4.252 30 40 DIEB Cc1ccsc1C(=O)Nc1cccc(C#Cc2ccccn2)c1 39554886 CFJXVINOFJPSLB-UHFFFAOYSA-N 318.401 4.104 30 40 DIEB CC1=C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2O)CC1=O 118929809 GYBGISLVORKLBN-HIQFCVFCSA-N 302.458 4.125 30 40 DIEB CCOc1ccccc1-c1c(-c2ccccc2)cnc(N)c1C#N 408987368 WXAHEFOAERZIOS-UHFFFAOYSA-N 315.376 4.268 30 40 DIEB C=CCc1cc(/C=N\c2ccc(OC)cc2)cc(OCC)c1O 408845985 OHTQTBNFMLHLND-MOSHPQCFSA-N 311.381 4.279 30 40 DIEB COc1cccc(CSc2nc3c(cc2C#N)CCCC3)c1 377314 BDLGGHQCHYCZJY-UHFFFAOYSA-N 310.422 4.133 30 40 DIEB C=CCn1c(SCc2ccccc2)nnc1-c1cccs1 529483 LKCHSHNNIDNJEB-UHFFFAOYSA-N 313.451 4.485 30 40 DIEB C=CCOC[C@@H]1C[C@@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl 4683809 RANOUTODVJUUNK-WHGOUJPWSA-N 302.028 4.257 30 40 DIEB CC(C)=CCc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1O 31539629 DUWPGRAKHMEPCM-WDZFZDKYSA-N 324.376 4.208 30 40 DIEB CCSCc1ccc(C(=O)[C@@H](C#N)c2nc(C)cs2)cc1 69739598 UUQVVEHBYMQINP-CQSZACIVSA-N 316.451 4.195 30 40 DIEB N#Cc1cn(-c2ccc(Br)c(F)c2)c2ccccc12 95915969 HGDIMTIXSWZHQN-UHFFFAOYSA-N 315.145 4.404 30 40 DIEB N#C[C@H]1CCC[C@H](Nc2ccccc2OCc2cscn2)C1 225577115 PPXINNCFLHJRBP-KBPBESRZSA-N 313.426 4.216 30 40 DIEB N#C[C@@H](C(=O)c1sc2ccccc2c1Cl)c1ccccn1 1294431 HPGRTSPGIYEHTG-LLVKDONJSA-N 312.781 4.440 30 40 DIEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc([N+](=O)[O-])c1O 6958990 ZERXDIHZAYGRIV-VCHYOVAHSA-N 314.341 4.067 30 40 DIEB Cc1noc2c1[C@H](c1cccc(Cl)c1)C1=C(CCCC1=O)N2 13692731 MFVDTIIAZBXVMG-HNNXBMFYSA-N 314.772 4.201 30 40 DIEB C[C@H](Oc1ccc(/C=N/c2ccc(F)c(Cl)c2)cc1)C(=O)O 39557385 HXQVXHSNJLYQLW-XPAGJJBOSA-N 321.735 4.082 30 40 DIEB Cc1cc(SCC#N)nc2c(C)cc(Br)cc12 95095267 VITPTYBWHMHXFE-UHFFFAOYSA-N 307.216 4.230 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\O)C2=O 4714893 LIURKLQQPKKGSQ-GWNAAENASA-N 318.457 4.011 30 40 DIEB N#Cc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 5344350 BOCOTVVEFALFAI-BJMVGYQFSA-N 312.166 4.217 30 40 DIEB C=C1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(C)O)[C@@H]3CC[C@@H]2C[C@H]1O 118933746 CSAYBUZKHPFVBW-CCOGIYSMSA-N 318.501 4.307 30 40 DIEB CCc1sc(CC#N)nc1-c1ccc(Br)cc1 408578747 AOLZWCISGPKTRD-UHFFFAOYSA-N 307.216 4.201 30 40 DIEB C#CCOc1ccc(CNc2ccc(C)cc2C)cc1OCC 409120825 UVYWXEWLIKHROD-UHFFFAOYSA-N 309.409 4.326 30 40 DIEB N#C[C@H](Cc1ccccc1OC(F)F)c1nc2ccccc2[nH]1 504167 OCDDPFQXHFYTLX-LBPRGKRZSA-N 313.307 4.014 30 40 DIEB O=C(Nc1ccccc1)O/N=C(/c1ccccc1)c1cccnc1 1705030 MOQXANUWTABPMK-PYCFMQQDSA-N 317.348 4.083 30 40 DIEB CCCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2 12437255 UMOUNYMKXJEVMB-UHFFFAOYSA-N 315.486 4.324 30 40 DIEB CC1=C/C(=N\N=C(\C(=O)c2ccccc2)c2ccccc2)CC1 13003486 BZGGEHSRSSGYTJ-JXDXAWHESA-N 302.377 4.455 30 40 DIEB C#CCN(C(=O)c1cc(SC)ccc1Cl)C1CCCCC1 60163684 LKICTUHLJRMOCV-UHFFFAOYSA-N 321.873 4.470 30 40 DIEB C[C@H]1CCCN(c2oc([C@@H]3C[C@@H]3c3ccccc3)nc2C#N)C1 96346431 AEMSKRBPUUATEC-NUEKZKHPSA-N 307.397 4.054 30 40 DIEB Cc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C 575358313 SBALLSBUHFJMPF-UHFFFAOYSA-N 302.189 4.319 30 40 DIEB O=C(CN/C=C\C(=O)c1cccc2ccccc12)c1ccccc1 16476562 BUCNOAFSLYIHRU-YPKPFQOOSA-N 315.372 4.009 30 40 DIEB CC/C=C\CCC(=O)/C=C/[C@@H](O)CCCCCCCC(=O)O 64219909 AAJBIBPYWAVKOQ-SIUSBJAOSA-N 310.434 4.034 30 40 DIEB CCCCCCCC[P@](=O)(CC(=O)OC)c1ccccc1 103259528 VYOXHJXYHQFSKK-NRFANRHFSA-N 310.374 4.209 30 40 DIEB CSC(=NC#N)SCSc1nc2ccccc2s1 255993154 OTWXBTPLDVHTLZ-UHFFFAOYSA-N 311.482 4.279 30 40 DIEB Cc1ccc(-c2cc(C#N)c(NC(=O)c3cccs3)o2)cc1 144042 KNOUKFBFUWBXEJ-UHFFFAOYSA-N 308.362 4.441 30 40 DIEB C=C(Cl)CSc1nnc(Nc2cccc(OC)c2)s1 3418156 JQBSOJFCZDQXHK-UHFFFAOYSA-N 313.835 4.135 30 40 DIEB CC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@@H]1c1ccccc1 6782697 JFDMJILXRCTUOJ-GOSISDBHSA-N 315.372 4.419 30 40 DIEB C=CCNc1nc(C(=O)O[C@@H](C)c2ccccc2Cl)cs1 7814583 RCLZVDUUZKZEGW-JTQLQIEISA-N 322.817 4.312 30 40 DIEB CCCCCCCC[C@H]1C[C@H](C(=O)Nc2ccccc2)C(=O)O1 8385344 TVVDLGOCXOWACB-DLBZAZTESA-N 317.429 4.307 30 40 DIEB Cc1ccc(C[C@@H](C#N)Sc2nc3ccccc3nc2C)cc1 28191296 QCASCJKRQQXDRL-INIZCTEOSA-N 319.433 4.474 30 40 DIEB Cc1ccc(C(=O)/C=C/c2cnn(-c3ccc(Cl)cc3)c2)o1 58407562 JEIVKLQODHVPPE-FPYGCLRLSA-N 312.756 4.323 30 40 DIEB C=CCOc1ccc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1 219643294 LAPSMUIFDVVORI-MRXNPFEDSA-N 309.409 4.359 30 40 DIEB CCCCCc1c(N)cc(C#N)n1Cc1ccccc1Cl 225854150 HNVSCVWVEATNFC-UHFFFAOYSA-N 301.821 4.376 30 40 DIEB Cc1cccc(Oc2c(N)cc(C#N)n2Cc2ccccc2F)c1 225880190 LQILFBWAXAJVJP-UHFFFAOYSA-N 321.355 4.230 30 40 DIEB CC(=O)C1=C2CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CC1 263612656 YJTCYQZTDMGVPF-YZEAIEHJSA-N 302.458 4.269 30 40 DIEB CCc1ccccc1/N=C1\S/C(=C/c2ccccc2)C(=O)N1C 408916641 YSTVKUKFTUHKEQ-YWKYIXQJSA-N 322.433 4.483 30 40 DIEB COc1cc2c(cc1/C=N/c1ccc(C)c(Cl)c1)OCO2 409065651 KAQHVBWEYZGGEP-QGMBQPNBSA-N 303.745 4.136 30 40 DIEB Nc1cc(Cl)cc(NC2=CC(=O)C[C@H](c3ccccc3)C2)c1 5279701 VVCGEHCTPPYGAF-CYBMUJFWSA-N 312.800 4.365 30 40 DIEB C#CCOc1ccc(CNc2ccccc2Cl)cc1OCC 6960577 NLFXRPKVIAFLPF-UHFFFAOYSA-N 315.800 4.363 30 40 DIEB N#CCOc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 23150658 HTFRKZVKAYLXJI-UHFFFAOYSA-N 321.163 4.148 30 40 DIEB Cc1ccc(CN(C)[C@H](C)/C(O)=N/Cc2cccs2)cc1 82049973 FDODPNZHWAJIJR-CQSZACIVSA-N 302.443 4.034 30 40 DIEB COc1ccc2c(c1)-c1nc(/N=C/c3cccnc3)sc1CC2 408723673 ZQEBDCSAOZMWHD-RGVLZGJSSA-N 321.405 4.063 30 40 DIEB N#Cc1sc2nc(-c3ccco3)cc(C(F)(F)F)c2c1N 521769 KDHOFEIUNICYBU-UHFFFAOYSA-N 309.272 4.029 30 40 DIEB C[C@](C#N)(c1ccccc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F 3199854 BWPUVPSHAZMJRV-HNNXBMFYSA-N 320.270 4.443 30 40 DIEB CC1(C)C2=C(/C=N/c3ccccc3)C[C@@H](O)CN2c2ccccc21 4000211 GMZNFWJACWWJFX-NEIHUHTASA-N 318.420 4.205 30 40 DIEB biogenic CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CCCCC2)n1 4426145 SDHWAAGDPRRFSO-UHFFFAOYSA-N 324.453 4.036 30 40 DIEB C=CCc1cc(C=O)cc(OCC)c1OCc1ccccc1F 5652001 AHYIZZRPXWBGJC-UHFFFAOYSA-N 314.356 4.344 30 40 DIEB C[C@H](Oc1cccc(C#N)c1)C(=O)Nc1ccc2ccccc2c1 6583280 VDUKUSDKIHIPMY-AWEZNQCLSA-N 316.360 4.117 30 40 DIEB C=C(C)[C@@H]1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 6997045 CQYYIONNPJXUFH-SFHVURJKSA-N 307.353 4.154 30 40 DIEB C[C@@H](CCCc1ccccc1)NC(=O)Nc1ccccc1C#N 9517177 MQJSKZYPLDBJPM-HNNXBMFYSA-N 307.397 4.091 30 40 DIEB O=C(C[n+]1cccc(Cc2ccccc2)c1)c1ccc(Cl)cc1 16480974 NTMPMHUWFLODBJ-UHFFFAOYSA-N 322.815 4.101 30 40 DIEB COc1ccc(-c2cc(-c3cccs3)nc(OC)c2C#N)cc1 27061471 LCYDJRWIMSTVEL-UHFFFAOYSA-N 322.389 4.366 30 40 DIEB Cc1ccc(C[C@@H](C#N)Sc2nccc(C(F)(F)F)n2)cc1 68371799 AQADIBGMPYYGRI-LBPRGKRZSA-N 323.343 4.031 30 40 DIEB CC(C)Oc1nnc(S[C@H](C)c2ccc(C#N)cc2)s1 96410878 XFQIMYQOMWFCIU-SNVBAGLBSA-N 305.428 4.050 30 40 DIEB O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N(Cc1ccccc1)c1ccccc1 221939121 FBWWWHSZHASTEF-CLSNSVPNSA-N 306.409 4.322 30 40 DIEB CCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1C 408725771 JWTGZPDSJSDPMY-WQRHYEAKSA-N 311.410 4.449 30 40 DIEB CC1CCN(CN2C/C(=N\c3ccccc3)c3ccccc32)CC1 13785414 XCQBKORSFOZRLX-LSDHQDQOSA-N 319.452 4.317 30 40 DIEB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(=O)/C=C\c1ccccc1 226338398 SODPQZYHRWLODB-ZMTAGDELSA-N 314.425 4.273 30 40 DIEB O=C1CCCC2=C1[C@H](c1ccccc1)CC(=O)N2c1ccccc1 492704 OSBAJDNOTYNOIB-KRWDZBQOSA-N 317.388 4.214 30 40 DIEB O=C(Nc1cccc(C#Cc2cccs2)c1)c1cccs1 22528500 RZMJVHMRFPFGSC-UHFFFAOYSA-N 309.415 4.462 30 40 DIEB C[C@@H]1CCC[C@H](N[C@H](/C(O)=N/C2CC2)c2ccccc2)[C@@H]1C 82070149 XSXAFQOMDFGVJG-KNCCTNLNSA-N 300.446 4.261 30 40 DIEB COc1cccc(/C=N/c2ccc3c4c(cccc24)CC3)c1O 100927100 YQKNTKDTZREQNN-CIAFOILYSA-N 303.361 4.403 30 40 DIEB CCCCC(=O)C1=C(Nc2ccc(N)cc2)CC(C)(C)CC1=O 101888393 MLOMVWWYEYDURQ-UHFFFAOYSA-N 314.429 4.083 30 40 DIEB C#CCn1cc(/C=N/c2oc(C)c(C)c2C#N)c2ccccc21 561457 CVDRBABMHCPVGC-SRZZPIQSSA-N 301.349 4.107 30 40 DIEB COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1 4136103 FCQCOOZSDMTDDH-MDWZMJQESA-N 304.345 4.450 30 40 DIEB biogenic Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)C1CCCC1 7724652 BGEGSSBLDGKWAG-VLGSPTGOSA-N 322.861 4.402 30 40 DIEB N#CCc1ccc(Oc2ncnc3c2oc2ccccc23)cc1 7785380 JSSXRHQXIIMEMO-UHFFFAOYSA-N 301.305 4.234 30 40 DIEB Cc1ccccc1/N=C1/NC(=O)/C(=C/c2ccccc2F)S1 8416142 JXWFUDMWMFPCID-GDNBJRDFSA-N 312.369 4.026 30 40 DIEB CCN(CC)c1ccc(/C=N/NCc2ccccc2Cl)cc1 8811506 PWROHUVIXUPBFE-DEDYPNTBSA-N 315.848 4.310 30 40 DIEB Cc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3onc(C)c32)c1 33026386 ILWZDBGJAXAXHY-QGZVFWFLSA-N 322.408 4.492 30 40 DIEB C=CCN1C(=O)c2ccccc2N[C@@]1(C)CCc1ccccc1 58159884 QZVIILRKWVMIHK-HXUWFJFHSA-N 306.409 4.089 30 40 DIEB CC(=O)c1ccccc1/N=C(\C)c1cc2ccccc2oc1=O 68601591 JKYDDZCCPXCBML-UDWIEESQSA-N 305.333 4.136 30 40 DIEB N#Cc1ccccc1NC(=O)C[C@H](c1ccccc1)C(F)(F)F 75465657 VPMVYAPBHDMDOZ-CQSZACIVSA-N 318.298 4.233 30 40 DIEB CCCCCCCCS(=O)(=O)Nc1cc(Cl)ccc1O 101460677 SLWJJVVGGBWJFQ-UHFFFAOYSA-N 319.854 4.148 30 40 DIEB O=C(Nc1cccc(C#Cc2cccs2)c1)[C@H]1C[C@H]2C=C[C@H]1C2 102881747 HACBPNRAEZTQES-BXWFABGCSA-N 319.429 4.299 30 40 DIEB Cc1cc(/C=N/c2cccnc2)c(C)n1-c1ccc(N(C)C)cc1 408740418 KHELAUKWUJQQPO-LPYMAVHISA-N 318.424 4.306 30 40 DIEB COc1ccc(/N=C\c2cccn2-c2ccc(N(C)C)cc2)cc1 408844472 CWUCONQCJVKUGW-QNGOZBTKSA-N 319.408 4.303 30 40 DIEB COCc1cc(C)nc(SCc2ccccc2Cl)c1C#N 98174 JUARRWFVEOZPCT-UHFFFAOYSA-N 318.829 4.354 30 40 DIEB CCc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1 4922458 AYRWPCSGESFOID-VCHYOVAHSA-N 302.761 4.047 30 40 DIEB CSc1cc(-c2ccc(Cl)cc2Cl)oc(=O)c1C#N 6520186 NVSMCFRGVTURHR-UHFFFAOYSA-N 312.177 4.207 30 40 DIEB CCCCCCCOc1ccc(/C=C2\C(=O)ON=C2C)cc1 100090040 VRELRJCWCCYJHW-LGMDPLHJSA-N 301.386 4.352 30 40 DIEB COc1ccc(/C=N/CCCC/N=C/c2ccc(OC)cc2)cc1 100406819 UOLGXDNOQHHLBL-YHARCJFQSA-N 324.424 4.022 30 40 DIEB O=[N+]([O-])c1ccc(-n2cccc2/C=N/Cc2ccccc2)cc1 102686322 XFNSQAZDWLQJCE-XMHGGMMESA-N 305.337 4.005 30 40 DIEB C=CCc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)ccc1OC 216371535 BLZMCTXSBPBJDQ-CYBMUJFWSA-N 313.372 4.054 30 40 DIEB C=CCOc1ccc(NC(=S)N[C@H](C)c2ccccc2)cc1 225281461 ZNMQXAFHRAACNY-CQSZACIVSA-N 312.438 4.299 30 40 DIEB CCCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 1083807043 UJHNACNYXXYCLP-UHFFFAOYSA-N 306.168 4.476 30 40 DIEB COc1ccc(/C=N/c2cccc(C(F)(F)F)c2)cc1OC 2166796 GZTBLNPAZHPNBG-KEBDBYFISA-N 309.287 4.473 30 40 DIEB N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)C12CCCCC2 4592568 OAKVOTSBFVMMEV-WCWCZOKXSA-N 322.452 4.386 30 40 DIEB CC1=C/C(=N\NC(=S)Nc2cccc(C(F)(F)F)c2)CC1 8125156 DXZNESBXDMGXFJ-UNOMPAQXSA-N 313.348 4.088 30 40 DIEB COC(=O)c1cccc(-c2ccc(/C=N/Nc3ccccc3)o2)c1 16194276 HHKKJLFWGYEKNK-DEDYPNTBSA-N 320.348 4.179 30 40 DIEB N#Cc1ccc(SCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 16401883 KIUMMQMTIXOHDH-UHFFFAOYSA-N 304.758 4.412 30 40 DIEB C=CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccs1 225122145 OVQZUCJWGVQPIC-UHFFFAOYSA-N 321.467 4.253 30 40 DIEB Cc1ccc(-c2nnc(SCc3ccc(C#N)cc3)o2)cc1 5864381 RPFDVHPULLVGMD-UHFFFAOYSA-N 307.378 4.209 30 40 DIEB N#Cc1ccc(-c2ccc(SCCO)c(Cl)c2Cl)o1 22124749 YTVAPMJXMQXBHR-UHFFFAOYSA-N 314.193 4.209 30 40 DIEB Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1cccnc1 43796859 YQTAFKDHGRSNSR-MDZDMXLPSA-N 306.390 4.410 30 40 DIEB Cc1ccc([N+](=O)[O-])cc1N/C=C1/CCc2ccccc2C1=O 100572742 BTYKHUQNQOBOOW-KAMYIIQDSA-N 308.337 4.028 30 40 DIEB CN(C)C[C@H]1CCC/C(=C/c2ccc(Cl)c(Cl)c2)C1=O 1855940 XZHSEFMXDPDUKO-LLBKUYECSA-N 312.240 4.308 30 40 DIEB CC(C)C/C(=N\Nc1nncc2ccccc12)c1ccccc1 6287744 YGLGDLXHFHTKOO-DYTRJAOYSA-N 304.397 4.492 30 40 DIEB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(C#N)cc1 12897697 PRBADOYBCNFNMA-LBPRGKRZSA-N 321.405 4.001 30 40 DIEB CN(/N=C/c1ccc(Cl)cc1)C(=S)Nc1ccccc1 34531403 RZHDPKJCJJRLAE-GZTJUZNOSA-N 303.818 4.003 30 40 DIEB CCCCCCCC[C@@H](C)NCCOC(=O)c1ccc(N)cc1 95848446 QPVJXUJIGKGAHF-MRXNPFEDSA-N 320.477 4.154 30 40 DIEB C#CCOc1c(CC=C)cc(CNc2ccccc2)cc1OCC 409117254 NXZUUSPLNSYTAC-UHFFFAOYSA-N 321.420 4.438 30 40 DIEB Cc1nc(SCc2ccc([N+](=O)[O-])o2)c(C#N)c(C)c1Cl 3617950 TYKQFNANHRXIJE-UHFFFAOYSA-N 323.761 4.017 30 40 DIEB Fc1ccc(C#Cc2cncc(C#Cc3ccc(F)cc3)c2)cc1 4708306 GNLMFJLNNOSGDB-UHFFFAOYSA-N 315.322 4.159 30 40 DIEB C=CCOc1cccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c1 7718122 DYMFNXLWPZWZFD-IZZDOVSWSA-N 309.321 4.056 30 40 DIEB CSc1nc(NCC(C)C)c(C#N)c(-c2ccc(C)cc2)n1 19820645 VLPCPQKFJYORAY-UHFFFAOYSA-N 312.442 4.114 30 40 DIEB C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C\c1ccco1 33389034 QMHUTGKXSKMXOQ-MOSHPQCFSA-N 318.380 4.220 30 40 DIEB CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C 72400349 DNUWMYUNKVSEGO-BVPXEZJJSA-N 308.421 4.340 30 40 DIEB in-vitro Nc1c(Cl)cc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1Cl 103751379 JXBXPZPTMDFZKW-REZTVBANSA-N 310.140 4.234 30 40 DIEB CCCCCCCCCCCc1noc2c1C(=O)[C@H](O)CC2 1616951 HETUFXIBHGGXFY-OAHLLOKOSA-N 307.434 4.238 30 40 DIEB CCc1ccccc1/N=C1/NC(=O)/C(=C/c2ccccc2)S1 5376260 YNLYYYOSLLDBJW-VBKFSLOCSA-N 308.406 4.141 30 40 DIEB C=C(C)CN(CC)Cc1c(-c2ccccc2)nc2sccn12 6564570 MLJKNWKJJWXSFY-UHFFFAOYSA-N 311.454 4.461 30 40 DIEB COc1ccc(N/C(S)=N\[C@@H](C)Cc2cccs2)cc1 13685736 CLOLPUXUKBYDTC-NSHDSACASA-N 306.456 4.086 30 40 DIEB CCn1c(C)c(C=C2C(=O)c3ccccc3C2=O)c2ccccc21 409391152 HKQKIQINCVQQTB-UHFFFAOYSA-N 315.372 4.432 30 40 DIEB CCO[P@](=O)(C#Cc1ccccc1)[C@H](O)c1ccc(F)cc1 548003 NUPBQEKAMMSXQM-HTAPYJJXSA-N 318.284 4.140 30 40 DIEB COC(=O)c1cc(C)ccc1/C=C1\Cc2c(C)cc(C)cc2C1=O 1647246 GZXJWIVWNUYCDG-MHWRWJLKSA-N 320.388 4.221 30 40 DIEB C=CCOc1ccc2oc(-c3ccc(OC)cc3)cc(=O)c2c1 1912044 NKPAXPUZBCFTBP-UHFFFAOYSA-N 308.333 4.033 30 40 DIEB Cc1noc2c1[C@@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 5559842 KVCMMQWFUKZXPL-MRXNPFEDSA-N 308.381 4.184 30 40 DIEB N#Cc1nc(-c2ccccc2F)oc1N1CCCc2ccccc21 6548781 MXQRJACUTQPVJE-UHFFFAOYSA-N 319.339 4.437 30 40 DIEB N#C/N=C(/Nc1ccccc1F)SCc1ccccc1F 13598651 KXXSUCCZHBEUFB-UHFFFAOYSA-N 303.337 4.147 30 40 DIEB COc1cccc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)c1 34953991 KVAKJGWVWQSSHM-UHFFFAOYSA-N 315.376 4.187 30 40 DIEB CC(C)Oc1ccc(/C=N/N=C(/S)Nc2ccccc2)cc1 82375156 TVPKCCBLXLHHNE-LDADJPATSA-N 313.426 4.206 30 40 DIEB COc1ccc(O)c(/C=N/n2c3ccccc3c3ccccc32)c1 2292886 FNMSAXRHQDAKBQ-FYJGNVAPSA-N 316.360 4.391 30 40 DIEB COc1ccc([C@@H]2C[C@@H]2/C(C)=N/OC(=O)c2ccccc2)cc1 5382248 NFWHVKISQOCDPM-POBWEVHBSA-N 309.365 4.032 30 40 DIEB N#CCSc1nccc(-c2cc(Cl)sc2Cl)n1 5705270 NGINCXHPSKIZEE-UHFFFAOYSA-N 302.211 4.128 30 40 DIEB N#Cc1ccccc1OCc1csc(-c2ccc(F)cc2)n1 8394666 RVUFYFXKKLCZQX-UHFFFAOYSA-N 310.353 4.400 30 40 DIEB N#Cc1c2c(c(-c3ccco3)n3c1nc1ccccc13)CCCC2 8642878 GTOHZAWCJZAZRT-UHFFFAOYSA-N 313.360 4.498 30 40 DIEB C[C@@H]1C[C@H]2[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 17300205 QRHBXQAFGLVWFW-WWYRCOBBSA-N 302.458 4.125 30 40 DIEB C=CCOc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1 30663211 LLVZISZWPCBMCT-UHFFFAOYSA-N 322.408 4.104 30 40 DIEB CCOc1cc(/C=C2/CCc3ccccc3C2=O)ccc1OC 33420807 NHHXRGSHYBQTAU-VBKFSLOCSA-N 308.377 4.306 30 40 DIEB CN(C(=O)Cc1ccc(Cl)c(Cl)c1)c1cccc(C#N)c1 58018801 LAJOVZHKRSUDRV-UHFFFAOYSA-N 319.191 4.071 30 40 DIEB OC1=Nc2ccc(F)cc2/C1=N\Nc1cccc(C(F)(F)F)c1 58628014 LRBVITOSBBMSMI-UHFFFAOYSA-N 323.249 4.262 30 40 DIEB C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 59806296 GTGHOZSZMIUVEG-SJOKZOANSA-N 314.469 4.291 30 40 DIEB O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2cccc(F)c2)c1 100475897 UTJABPIGDQAUNW-QGMBQPNBSA-N 310.231 4.086 30 40 DIEB Cc1ccc2nc([C@@H]3CCCN3Cc3cccc(C#N)c3)[nH]c2c1 589162762 LYQLGYBVESHJEE-IBGZPJMESA-N 316.408 4.080 30 40 DIEB N#Cc1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCC2 134157 CRRDEXSVCKPLSS-UHFFFAOYSA-N 317.801 4.406 30 40 DIEB CCc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1 457398 OIFSSVFEOYXIIW-PDGQHHTCSA-N 308.410 4.052 30 40 DIEB C=CCn1c(NCc2ccc(OCC)cc2)nc2ccccc21 4741728 YJVOTTASZISNEH-UHFFFAOYSA-N 307.397 4.233 30 40 DIEB COc1ccc(-c2nc(N/N=C/c3ccco3)sc2C)cc1 6280100 LMMAJOUYJWFAKN-LICLKQGHSA-N 313.382 4.166 30 40 DIEB COc1cccc(/C=C/C(=O)c2cccc(Cl)c2)c1OC 7743204 FWPYHQJBOAOUNF-MDZDMXLPSA-N 302.757 4.253 30 40 DIEB CCCCCOc1ccccc1/C=N/Nc1nc(C)cs1 12129127 DDQOYOGLADZVJY-GZTJUZNOSA-N 303.431 4.467 30 40 DIEB O=C(/C=C/c1ccc(-n2ccnc2)c(F)c1)c1ccc(F)cc1 25061087 LZYGVTBPOZHQQP-KRXBUXKQSA-N 310.303 4.047 30 40 DIEB Cc1ccoc1C(=O)[C@H](C#N)c1nc2cc(Cl)ccc2s1 76607004 OGTJESZUQDVNTF-JTQLQIEISA-N 316.769 4.341 30 40 DIEB N#Cc1ccccc1CO/N=C/c1cccc(C(F)(F)F)c1 408596442 ZGEQGZGGBZKGLW-UFFVCSGVSA-N 304.271 4.128 30 40 DIEB CCCCO[C@H](C)OCCC(F)(F)C(F)(F)C(F)(F)F 1565659624 GTBGNZACNBHSBY-QMMMGPOBSA-N 314.241 4.389 30 40 DIEB CC(C)CC(=O)/C(=C/c1ccc(Cl)cc1Cl)n1cncn1 4747791 RHRSEZQUWLVSHO-NSIKDUERSA-N 324.211 4.198 30 40 DIEB CC/C(Cc1ccccc1)=N\NC(=S)Nc1ccc(F)cc1 5559960 CHPJXSFATQTVOW-HMMYKYKNSA-N 315.417 4.121 30 40 DIEB Cc1ccc([N+](=O)[O-])cc1N/C=C/C(=O)c1ccc(Cl)cc1 5740483 FYSITVJENGHEPL-CMDGGOBGSA-N 316.744 4.365 30 40 DIEB Cc1ccccc1OCc1nc(C#N)c(NCc2ccccc2)o1 26580385 XKRBPYMIIBLPFH-UHFFFAOYSA-N 319.364 4.046 30 40 DIEB CCN1C2=C(C(=O)CCC2)C(c2ccccc2)C2=C1CCCC2=O 409048953 PNMHKQVOSYGELI-UHFFFAOYSA-N 321.420 4.120 30 40 DIEB CC1=C(/N=N/c2c(O)cccc2O)C(=O)[C@@H](c2ccccc2)[C@@H]1C 1554504442 RYOGOYHSPISXMH-RPWWPNTLSA-N 322.364 4.458 30 40 DIEB N#CCOc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 4747512 TWITZKUIUDCAJN-UHFFFAOYSA-N 311.724 4.016 30 40 DIEB CCc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(C)o2)S1 5376664 LVXGQBNTNPZVPC-XNTDXEJSSA-N 312.394 4.042 30 40 DIEB C=CCCCCCCCCC(=O)/N=C1/NC(=O)[C@H](C(C)C)S1 5499821 FIWJUNMEZZYPRF-HNNXBMFYSA-N 324.490 4.063 30 40 DIEB C=CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1 12685722 STTVQWIIGGRJJA-UHFFFAOYSA-N 319.389 4.001 30 40 DIEB C/C(=C/C(=O)c1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1 16136461 MUDGJTSKSHFWCU-KHPPLWFESA-N 315.756 4.237 30 40 DIEB Cc1cc(C)c(N/C=C/C(=O)c2ccc3c(c2)OCO3)c(C)c1 44842354 OAGVPCCBQWRJAK-VOTSOKGWSA-N 309.365 4.149 30 40 DIEB Cc1ccc(Cn2c(C#N)cc(N)c2Sc2ccccc2)cc1 225887912 VRBWZFSVVDGAND-UHFFFAOYSA-N 319.433 4.450 30 40 DIEB Cn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21 5337990 YZAHALFQYGBPCN-VCHYOVAHSA-N 306.394 4.234 30 40 DIEB CNc1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-] 5692906 FJEXKZKVHVRBIQ-VQHVLOKHSA-N 322.320 4.279 30 40 DIEB N#Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1Cl 14686201 SENFRUOLKSXPEF-UHFFFAOYSA-N 324.689 4.483 30 40 DIEB Cc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)s1 18272442 OIDWNZWGFGJCON-MDWZMJQESA-N 318.398 4.087 30 40 DIEB C(=N\N1CCCCCC1)\c1cccc(OCc2ccccc2)c1 31659210 HDTQMBGLYSPLRW-PGMHBOJBSA-N 308.425 4.476 30 40 DIEB Cc1ccc(O)c(N/C=C/C(=O)c2ccc(OC(C)C)cc2)c1 33711270 GREFTCNNAHNDHD-ZHACJKMWSA-N 311.381 4.296 30 40 DIEB CCCCCCCCC/C=C/C[C@H](CC(=O)OC)C(=O)OC 103632984 DBVBICACWKCOMI-CJTWTEFWSA-N 312.450 4.426 30 40 DIEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1ccc(Cl)cc1 408978993 KTJNQXQUKFHUTD-UHFFFAOYSA-N 305.768 4.523 30 40 DIEB Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 35653 VLNMDZFCWORTBE-NSHDSACASA-N 310.422 4.305 30 40 DIEB CC1(C)CC(=O)C=C(Nc2ccc(F)cc2Br)C1 4550790 VNHGXBRGAJTLSJ-UHFFFAOYSA-N 312.182 4.273 30 40 DIEB Clc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1Cl 5070711 FLMDFSWNEOMCCE-CAOOACKPSA-N 305.168 4.316 30 40 DIEB CO/N=C1/C[C@@H](C)Cc2nnc(-c3ccc(C(C)C)cc3)cc21 5211823 FNGLMYAOLFNVLY-XJGUCPAXSA-N 309.413 4.200 30 40 DIEB C[C@@H](Sc1ccccc1Cl)C(=O)Nc1cccc(C#N)c1 6351838 VDEOKXSLFYFVCM-LLVKDONJSA-N 316.813 4.331 30 40 DIEB O=C(/C=C/C1=C(N2CCCC2)Cc2ccccc21)c1ccccc1 55112181 BFBNNRYQWZCJGA-OUKQBFOZSA-N 315.416 4.489 30 40 DIEB Clc1cc(Cl)c(N/N=C2/CCn3cccc32)nc1Cl 55350656 YHZGBWVTQXVJKU-MFOYZWKCSA-N 315.591 4.063 30 40 DIEB N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1 2692886 OWYYFRVCJCKYRK-UHFFFAOYSA-N 318.401 4.390 30 40 DIEB O=[N+]([O-])c1ccc(F)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 2891340 AFZSWYMIVXTTGR-FRKPEAEDSA-N 323.667 4.046 30 40 DIEB C=CCn1c(=S)[nH]c2sc(-c3ccccc3)c(C)c2c1=O 6788230 XORCMPRMIBDIEC-UHFFFAOYSA-N 314.435 4.282 30 40 DIEB COc1ccccc1-c1nc(COc2ccccc2C#N)cs1 14084934 PKPJLVITMLWLSU-UHFFFAOYSA-N 322.389 4.269 30 40 DIEB COc1cc2ccccc2cc1C(=O)Nc1ccc(CC#N)cc1 17368304 ZWKGQPIXWKLTBQ-UHFFFAOYSA-N 316.360 4.167 30 40 DIEB C=CCN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1ccccc1 59426389 GIFXMSRGCIHHGI-QNZHOBDDSA-N 320.417 4.477 30 40 DIEB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1C 225706224 APFINUKUEAHTIE-OAHLLOKOSA-N 323.465 4.417 30 40 DIEB N#Cc1ccccc1-[n+]1cc(-c2ccccc2)n2c1CCCCC2 226822733 XALVGBDMRGVSFM-UHFFFAOYSA-N 314.412 4.030 30 40 DIEB COc1ccc(C/N=C\c2ccc(N3CCCCC3)cc2)cc1 408960405 LKWAPZBEQMHQKG-QNGOZBTKSA-N 308.425 4.305 30 40 DIEB O=C(c1cccc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F 575357939 KXRFIOUHNPSRHJ-UHFFFAOYSA-N 308.580 4.356 30 40 DIEB COc1ccccc1/C=C/c1nc(C#N)c(NC2CCCCC2)o1 8495855 UWKBSEXTYOTSEK-VAWYXSNFSA-N 323.396 4.470 30 40 DIEB CN(Cc1ccc(-c2ccccc2C#N)cc1)Cc1ccco1 12777931 ZMYODMMNLFOYBB-UHFFFAOYSA-N 302.377 4.450 30 40 DIEB Cc1nc2ccccc2c(N)c1C(=O)/C=C/c1ccc(F)cc1 17031299 UQEYSSZWNJSPKW-DHZHZOJOSA-N 306.340 4.161 30 40 DIEB N#Cc1cccc(/C=C(/C(=O)c2ccccc2)C(F)(F)F)c1 32935079 HCKCYRCZWKHBNT-GDNBJRDFSA-N 301.267 4.387 30 40 DIEB CC[C@H](C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 100037236 RIDIMSPDBDWFDY-BYPYZUCNSA-N 320.151 4.001 30 40 DIEB C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cc(OC)ccc1OC)C2 100261634 NPXCGKOTIVSUNS-ORAYPTAESA-N 315.413 4.025 30 40 DIEB CC(=O)c1sc(N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)nc1C 100527236 JBCYEYAVFXOGBX-ZGFJAXPOSA-N 305.447 4.268 30 40 DIEB Cc1ccc(Cn2c(C#N)cc(N)c2Oc2ccc(C)cc2)cc1 225880645 OOHSCCUOOXXGCL-UHFFFAOYSA-N 317.392 4.399 30 40 DIEB CC[C@@H]1CCc2c(sc(NC(=O)Cc3ccccc3)c2C#N)C1 997595 HGGATGZIGMNTHH-CYBMUJFWSA-N 324.449 4.316 30 40 DIEB Cc1ccc[n+](CC(=O)c2ccc3c(ccc4ccccc43)c2)c1 1668068 MAGXUAQMIBFAIY-UHFFFAOYSA-N 312.392 4.472 30 40 DIEB CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NC(C)C 5454430 ZNXMASDLIXIDSL-UHFFFAOYSA-N 306.413 4.440 30 40 DIEB C/C(=N\OC(=O)c1cccs1)[C@@H]1C[C@H]1c1ccc(F)cc1 12350795 INXOPCBIJBXJMF-JXIDHOQNSA-N 303.358 4.224 30 40 DIEB Cc1ccc(C(=O)O)cc1/N=C/c1ccc(N2CCCC2)c(C)c1 59104763 DAGTXPGLHCBLEX-FYJGNVAPSA-N 322.408 4.352 30 40 DIEB COC(=O)c1cccc(/N=C/c2c(C)n(C)c3ccccc23)c1 59679229 SBCYADWAQFAEGX-UDWIEESQSA-N 306.365 4.024 30 40 DIEB CCCCCCCCCNC(=O)C(=O)Nc1ccc(C)c(C)c1 105677318 MKMLCFFTAZIOQD-UHFFFAOYSA-N 318.461 4.109 30 40 DIEB CCc1ccc(/C(C)=N\Nc2nc3ccccc3n2CC)cc1 408692433 MHIJDLDJIHNHFZ-STZFKDTASA-N 306.413 4.455 30 40 DIEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/c2cccnc2)o1 408962789 VAQPYTKXWQZMSF-RGVLZGJSSA-N 306.321 4.099 30 40 DIEB Cc1ccc(/N=C/c2ccc(N3CCOCC3)c(F)c2)cc1C 409131194 NMVDOMHSBPFLRG-FYJGNVAPSA-N 312.388 4.030 30 40 DIEB O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1cccs1 5177027 QMQLANJWGGAENP-WQLSENKSSA-N 320.826 4.293 30 40 DIEB C#CCn1c(SCCOc2ccccc2C)nc2ccccc21 15833302 STZFSJUEKUXPMU-UHFFFAOYSA-N 322.433 4.149 30 40 DIEB C(=N\Nc1nccs1)\c1cccc(OCc2ccccc2)c1 31854318 MPAPYWITOUMDLT-UNOMPAQXSA-N 309.394 4.168 30 40 DIEB CCC[C@@H]1N=C(SC)N(c2ccccc2)C(C)=C1C(C)=O 33624557 JTQNJKZOUGBJBW-HNNXBMFYSA-N 302.443 4.257 30 40 DIEB CN(C(=O)/C=C/c1cccc(-c2ccccc2)c1)C1(C#N)CCC1 66321956 QGCRZYOXCJOKPH-VAWYXSNFSA-N 316.404 4.271 30 40 DIEB Clc1cccc(Cl)c1/C=N/Nc1nc2ccccc2[nH]1 5023850 BYQTVGAFNBZWGV-CAOOACKPSA-N 305.168 4.316 30 40 DIEB C=CCNc1nc(-c2ccc(NC(=O)CCC)cc2)cs1 8225445 BASBUVMNPIQNQM-UHFFFAOYSA-N 301.415 4.147 30 40 DIEB Cc1ccc(COc2ccc(Br)cc2/C=N\O)cc1 13111956 FQMYXPDAYYKMCF-MFOYZWKCSA-N 320.186 4.145 30 40 DIEB CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccc(CC#N)cc1 20046279 UTPLZPGYJQZACM-OAHLLOKOSA-N 322.408 4.282 30 40 DIEB C=CCSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1 219803479 XXKVENZTFVTMKZ-UHFFFAOYSA-N 314.366 4.125 30 40 DIEB C=CCOc1ccc(NC(=S)NCc2ccc(C)cc2)cc1 225311737 VBHHTZFXXUUJNK-UHFFFAOYSA-N 312.438 4.046 30 40 DIEB CC[C@H](C)n1nc(Cc2cccc3ccccc23)c(C#N)c1N 225833362 LQBLKBQFKDKNKJ-ZDUSSCGKSA-N 304.397 4.052 30 40 DIEB C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)/C(=C/O)C[C@@]43C)[C@H]1CC[C@@H]2O 245239004 DKCLFTBKKHWBQS-NSCONCJASA-N 318.457 4.011 30 40 DIEB C=CCOc1ccc(C(=O)Nc2ccccc2F)cc1OCC 408535153 YCQNHXMFHNZLJP-UHFFFAOYSA-N 315.344 4.042 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc(Cl)cc1 408742059 UREQIRLVDUMGQO-YDDPGSGASA-N 311.772 4.081 30 40 DIEB O=C(C[n+]1cccc2cc(Cl)ccc21)c1ccc(Cl)cc1 1665261 VLJDRRBEALBWLJ-UHFFFAOYSA-N 317.195 4.317 30 40 DIEB CCCN(CCC)C1=NC(=[N+](CCC)CCC)c2ccccc21 3124946 IOUWQAFRPYYHRO-UHFFFAOYSA-N 314.497 4.148 30 40 DIEB CCCCCC(=O)Nc1ccc(-c2csc(CC#N)n2)cc1 3433804 IZRGTHUXZTZVSG-UHFFFAOYSA-N 313.426 4.395 30 40 DIEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccccc1 4492018 BVENWVCVKOKWPU-XDHOZWIPSA-N 310.788 4.280 30 40 DIEB C=CCSc1nc2ccccc2c(=O)n1-c1cc(C)cc(C)c1 5220187 VRCGRTQBTQNVTF-UHFFFAOYSA-N 322.433 4.281 30 40 DIEB COCc1cc(/C=C\C(=O)c2ccc(C)s2)ccc1OC 6788920 NWNILFTVNIAFSA-ALCCZGGFSA-N 302.395 4.108 30 40 DIEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc([N+](=O)[O-])c1O 6958981 XJXYQCSSHABDEN-VCHYOVAHSA-N 314.341 4.067 30 40 DIEB COc1cc(/C=C/C(=O)c2cc3ccccc3o2)cc(OC)c1O 7744956 LIASATFUOFQVGS-BQYQJAHWSA-N 324.332 4.052 30 40 DIEB N#Cc1cccc(Oc2nc(-c3ccncc3)nc3ccccc23)c1 58564132 SFGRGEUVDJYASM-UHFFFAOYSA-N 324.343 4.356 30 40 DIEB N/C(=N\Cc1ccco1)SCc1ccccc1C(F)(F)F 71797893 XXVICRAXYRHROX-UHFFFAOYSA-N 314.332 4.047 30 40 DIEB CCCC(=O)Nc1c(C)cc2nc(NN=C(C)C)sc2c1C 72228555 BATLTMAHVNTQAU-UHFFFAOYSA-N 318.446 4.459 30 40 DIEB C=CCOC[C@@H](O)CN(C)CCCCCCCCCCCC 104144272 LRBQRWUEWNCQLE-IBGZPJMESA-N 313.526 4.403 30 40 DIEB Cc1cc(Cl)ccc1N/N=C1\C(=O)Nc2ccc(Cl)cc21 223740767 BTCZMHJBHAPRRZ-UHFFFAOYSA-N 320.179 4.070 30 40 DIEB Cc1c(F)cccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F 575357545 LKCQPEZQVLHCMD-UHFFFAOYSA-N 306.152 4.150 30 40 DIEB N#C[C@H]1CCC[C@@](CCc2ccccc2)(c2ccccc2)C1=O 1564930 CQZPUJPZJWTUIE-WIYYLYMNSA-N 303.405 4.450 30 40 DIEB CCCCN1C(C)=CC(=C2C(=O)c3ccccc3C2=O)C=C1C 2667036 OWERSDNWUSEOGN-UHFFFAOYSA-N 307.393 4.286 30 40 DIEB O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccco1 6242859 PMGWXUCGTIWBRO-UBKPWBPPSA-N 312.152 4.362 30 40 DIEB CC(C)Oc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1 10119017 MUSPSQZQJIOJIE-UDWIEESQSA-N 302.805 4.251 30 40 DIEB CCCCOc1ccccc1/C=C1\C(=O)ON=C1c1ccccc1 33350241 RQXGQZLKLABICG-VKAVYKQESA-N 321.376 4.210 30 40 DIEB C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc(C(C)C)cc1 60163557 FSBAOMJTNRFOHQ-UHFFFAOYSA-N 309.384 4.225 30 40 DIEB C=CCN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 224668493 WSXZRLZEDMRMFB-UHFFFAOYSA-N 321.829 4.030 30 40 DIEB C[C@@H]1C=C2[C@H](CC[C@]3(C)[C@H](O)CC[C@H]23)[C@]2(C)CCC(=O)C=C12 263592635 AIIKBXMSWCMKJB-LFZOHJIFSA-N 300.442 4.045 30 40 DIEB Cc1cc(C)cc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1 3268337 KGQJRHBXFWWBBZ-UHFFFAOYSA-N 310.422 4.368 30 40 DIEB Cc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)cc1 4070048 LFQDTBSEUYGRCV-LBPRGKRZSA-N 310.422 4.305 30 40 DIEB CCOC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12 13676840 KDKYSIKLYAPHBH-FYJGNVAPSA-N 319.360 4.473 30 40 DIEB CC(C)=NNc1nc2ccc(N3CCCC[C@@H]3C)cc2s1 57328175 QCSJENPCTPVILR-LBPRGKRZSA-N 302.447 4.483 30 40 DIEB Cc1cc([N+](=O)[O-])cc(/N=C/c2c(O)ccc3ccccc23)c1O 102417419 DIARDWDCKLZBHS-VXLYETTFSA-N 322.320 4.218 30 40 DIEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1O 378095 CSMBPBIJWBORSR-UHFFFAOYSA-N 320.388 4.461 30 40 DIEB CC(C)O/N=C/c1cc(NC(=S)OC(C)C)ccc1Cl 5732734 PAALNFGWMCOSOL-LZYBPNLTSA-N 314.838 4.221 30 40 DIEB O=C1C(=Cc2cccn2-c2cccc(F)c2)C(=O)c2ccccc21 6346836 UWKMWMIRHGYBJO-UHFFFAOYSA-N 317.319 4.079 30 40 DIEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C)o3)S2)cc1 16161406 YHJJCBWRLSSIKB-GDNBJRDFSA-N 312.394 4.042 30 40 DIEB CC[C@@H](C)NC(=O)c1ccccc1Sc1ccccc1C#N 36750448 FWXVVKGZWQVMLR-CYBMUJFWSA-N 310.422 4.238 30 40 DIEB C#CC[C@H](CC)NC1CCN(c2ccc(C(C)(C)C)cc2)CC1 97228401 SSRFKRYLDDYISM-SFHVURJKSA-N 312.501 4.344 30 40 DIEB C=CCOc1ccc(C(=O)N[C@@H](CC)c2ccc(C)cc2)cc1 113955778 ITVDOWWRLRIOBP-IBGZPJMESA-N 309.409 4.441 30 40 DIEB CCCCCc1c(N)cc(C#N)n1CCOc1ccccc1C 225862104 ATPNUJAFZPRGFB-UHFFFAOYSA-N 311.429 4.062 30 40 DIEB CCCCCCCCCCNC(=O)C(=O)Nc1cccc(F)c1 408706843 FXGAJGNJSIGMSS-UHFFFAOYSA-N 322.424 4.021 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1cc(C)ccc1C 408739837 GAXILIOMULJESY-XNHPLOEXSA-N 305.381 4.045 30 40 DIEB Cn1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c2ccccc21 409107749 UHWWTLTWKFSAIA-ODCIPOBUSA-N 318.302 4.038 30 40 DIEB N#C[C@@H](c1ccsc1)c1ncc(C(F)(F)F)cc1Cl 1385460 GARJBAYFPJBDRD-VIFPVBQESA-N 302.708 4.471 30 40 DIEB Cc1ccc(C(=O)/C=C/S/C(=N\C#N)SC(C)C)cc1 2572955 OWFPWAQTUMWUGO-JCSMHIBFSA-N 304.440 4.403 30 40 DIEB CCn1nc(C)c(/C=C/C(=O)c2cccc(OC(F)F)c2)c1C 6490001 XMQRUZUHAPEWGS-CMDGGOBGSA-N 320.339 4.017 30 40 DIEB N#Cc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1 6566137 IURRKOIDSVTUNX-QPSGOUHRSA-N 324.693 4.071 30 40 DIEB CCCCCCCCNC(=O)Nc1ccc2c(c1)nc(C)n2C 8409918 FFBCBSNDWIERAD-UHFFFAOYSA-N 316.449 4.364 30 40 DIEB Cc1cc(C)c(C(=O)/C=C2/Nc3ccccc3N=C2O)c(C)c1 17918356 HDQRCXZIFUVSEK-MHWRWJLKSA-N 306.365 4.392 30 40 DIEB COC(=O)c1ccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)cc1 51318654 ULGNVFRXEJROOB-OUKQBFOZSA-N 323.392 4.405 30 40 DIEB Cc1oc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c(C#N)c1C 408950613 HCQPFNPNBOPJBS-REZTVBANSA-N 303.705 4.080 30 40 DIEB CC(/C=C1/Cc2ccccc2C1=O)=C\C=N/N(C)c1ccccc1 17064572 SBPVXQDVGFQDML-ZDUSFIEASA-N 316.404 4.420 30 40 DIEB C[C@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12 118927503 XPQMZKUPBXMJTQ-PVPPCFLZSA-N 314.469 4.291 30 40 DIEB Cn1c(/C=N/c2ccc(Br)cc2)nc2ccccc21 516941 KIYNAJQOVOGQIH-LICLKQGHSA-N 314.186 4.086 30 40 DIEB CCOC(=O)/C(=C\c1ccc(-c2ccccc2Cl)o1)C(C)=O 5005428 BYIGRGFDKDTEBM-UVTDQMKNSA-N 318.756 4.136 30 40 DIEB Clc1ccc(CN/N=C/c2ccc(Br)cc2)cc1 10118827 VZJRGWGIKUOLLR-RQZCQDPDSA-N 323.621 4.226 30 40 DIEB Cc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)cc1 17030812 JSLGCVQKBMMCSP-VAWYXSNFSA-N 302.377 4.330 30 40 DIEB C=C[C@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C 72144097 CLGDBTZPPRVUII-QBYKVAOYSA-N 306.490 4.473 30 40 DIEB C=CCc1cc(C(=O)NC2CCCCCCC2)ccc1OC 408706103 VIQFPLZESHBEJC-UHFFFAOYSA-N 301.430 4.266 30 40 DIEB C=CCOc1ccc(CNC2CCCCCC2)cc1OCC 8254455 YYBVAWCWDVASEP-UHFFFAOYSA-N 303.446 4.463 30 40 DIEB O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCCCCC1 12456084 GXHYKIKDKPPPMK-UHFFFAOYSA-N 303.405 4.103 30 40 DIEB Cc1c(C(=O)Nc2ccccc2C#N)sc2cccc(F)c12 32738584 UVTCAVDSFJCKEZ-UHFFFAOYSA-N 310.353 4.473 30 40 DIEB C=C[C@@]1(C)C=C2[C@@H](CC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C[C@H]2O 35465803 PLKOJNUQWAKPNC-DHLLDYARSA-N 318.457 4.177 30 40 DIEB biogenic,in-man CCCN(CCC#N)c1ccc(Br)cc1Cl 95915838 MBUUGSOAUYTYIP-UHFFFAOYSA-N 301.615 4.233 30 40 DIEB C[C@H]1C[C@H](C)CN(c2oc([C@@H]3C[C@@H]3c3ccccc3)nc2C#N)C1 96345995 YRHBRFUBSOOMTK-XJNFMUPTSA-N 321.424 4.300 30 40 DIEB Cc1cccc([C@H]2SC(=O)NC3=C2C(=O)c2ccccc23)c1 100620194 XXPQKQKWLMDTGG-QGZVFWFLSA-N 307.374 4.100 30 40 DIEB C=CCNC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2 101259713 KXNOQNYULNXYCI-FBIZOPLVSA-N 309.453 4.135 30 40 DIEB Oc1ccc(-n2cccc2/C=N/c2ccc3ncccc3c2)cc1 562993 GDIZSMVRJFPARQ-HYARGMPZSA-N 313.360 4.482 30 40 DIEB O=C(/C=C/Nc1cccc(F)c1)c1ccc(Br)cc1 1093507 NZECJXJEHLQEIL-CMDGGOBGSA-N 320.161 4.397 30 40 DIEB N#Cc1cccc(NC(=O)Cc2c(Cl)cccc2Cl)c1 2621629 JFFARQHYVAIUNA-UHFFFAOYSA-N 305.164 4.046 30 40 DIEB CCCOc1cccc(/C=N/NCc2ccc(Cl)cc2)c1 10119027 ACLMBCBGDLCCAD-DEDYPNTBSA-N 302.805 4.253 30 40 DIEB C#CC[C@@H]1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1C 100916770 PUWMBSOKFMRYHE-VIFPVBQESA-N 315.587 4.009 30 40 DIEB COC(=O)c1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1 267176 YLGDPOWWWKMZEN-RGVLZGJSSA-N 324.405 4.036 30 40 DIEB C=CCSc1nnc(Cc2ccccc2)n1-c1cccc(C)c1 4365777 IWPQXROREYDGSQ-UHFFFAOYSA-N 321.449 4.445 30 40 DIEB O=C1Nc2c(Cl)cc(Cl)cc2/C1=N\c1cccc(F)c1 6414581 BRJJNWTZPCYEMN-UHFFFAOYSA-N 309.127 4.205 30 40 DIEB COc1ccc2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2c1 8063560 ISSCXQZNCIVZSP-UHFFFAOYSA-N 320.304 4.421 30 40 DIEB C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C/C(=N/O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 13408807 VHLNMRCAXRWHOK-AWMPOAAZSA-N 305.462 4.220 30 40 DIEB CCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1F 35586017 GCNJYXLBUPHTIU-YBFXNURJSA-N 301.317 4.063 30 40 DIEB C=CCOc1ccc(C(=O)N[C@H](C)c2cc(C)ccc2C)cc1 113955863 QCYREASBFMZYAK-MRXNPFEDSA-N 309.409 4.359 30 40 DIEB C[C@H]1CSCCN1Cc1ccc(-c2ccccc2C#N)cc1 533287854 BJQCBKSVODQHKI-HNNXBMFYSA-N 308.450 4.163 30 40 DIEB CCOc1ccc(Nc2oc(-c3ccccc3)nc2C#N)cc1 75295 ICQAXJAVXSADMM-UHFFFAOYSA-N 305.337 4.356 30 40 DIEB Cc1ccc(/C=C2/COC/C(=C/c3ccc(C)cc3)C2=O)cc1 1727864 ATYNPNUVLVKRFM-YZLQMOBTSA-N 304.389 4.370 30 40 DIEB Cc1ccc(S(=O)(=O)O[C@H]2CCC[C@H]3CCCC[C@H]23)cc1 4990582 NESBIDLAHABETR-PVAVHDDUSA-N 308.443 4.059 30 40 DIEB COc1ccc(OC)c(C(=O)/C=C/c2ccc(SC)cc2)c1 6341396 FCMPLTLPQAXPQQ-UXBLZVDNSA-N 314.406 4.322 30 40 DIEB C#CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 8570405 BLTNUDLDIBFRQF-UHFFFAOYSA-N 320.175 4.258 30 40 DIEB N#Cc1ccc(CN2CCC(CCc3ccc(O)cc3)CC2)cc1 12918384 KKYZMHPRMMJZOL-UHFFFAOYSA-N 320.436 4.109 30 40 DIEB CC#CCCNC(=O)Nc1cc2oc3ccccc3c2cc1OC 95467008 PGSHFCFRAUTDSZ-UHFFFAOYSA-N 322.364 4.130 30 40 DIEB C/C(=N\Nc1ccc(Cl)c(Cl)c1)c1ccc(O)cc1O 105462367 OABOLCMXAAYFJG-CAOOACKPSA-N 311.168 4.241 30 40 DIEB C=CCOc1ccc(/C=C2/C=C(c3ccc(F)cc3)OC2=O)cc1 4307336 GJFYDFRTIFEKKT-VBKFSLOCSA-N 322.335 4.372 30 40 DIEB Cc1cc(C(=O)/C=C/c2ccc(O)c(Br)c2)c(C)o1 8131940 BAWHRHFLHVBCIN-HWKANZROSA-N 321.170 4.261 30 40 DIEB C[C@@H](NC(=O)c1ccc(C#N)cc1)c1cccc(C(F)(F)F)c1 8768187 AVRINIAVKGCRBC-LLVKDONJSA-N 318.298 4.068 30 40 DIEB COc1ccc(/C=C/C(=O)c2ccc(SC)cc2)cc1OC 17197925 AREMRVYTBWASKC-ONNFQVAWSA-N 314.406 4.322 30 40 DIEB CC1=C/C(=N/OCC(=O)O)C[C@@H](c2ccc(C(C)C)cc2)C1 31870742 YGNVPFIQWFVWQL-NCJSADBTSA-N 301.386 4.091 30 40 DIEB COc1cc(C)c(/C=N\c2ccc(Cl)cc2O)cc1OC 408548915 NHHDHQQAMOHHHP-NVMNQCDNSA-N 305.761 4.122 30 40 DIEB O=C(O)c1ccc(-n2cccc2/C=N\c2ccccc2F)cc1 408932997 GLBQVWSMJIDSKQ-NDENLUEZSA-N 308.312 4.065 30 40 DIEB CCOc1ccc(Cl)cc1/C=N/c1cccc(C(=O)O)c1C 409101587 YQMJJDODZSXEGA-VXLYETTFSA-N 317.772 4.496 30 40 DIEB Cc1ccc(C)c(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1 118932 MRRICJWLIPIARO-UHFFFAOYSA-N 311.768 4.245 30 40 DIEB N#Cc1cc(-c2ccccc2)cn(Cc2cccc(Cl)c2)c1=O 1391920 BDEHGBCOBYGNCX-UHFFFAOYSA-N 320.779 4.089 30 40 DIEB Cc1ccc(-n2c(SCC#N)nnc2-c2cccc(C)c2)cc1 4994017 LCRPLZXANBMMDS-UHFFFAOYSA-N 320.421 4.167 30 40 DIEB Cc1ccsc1C(=O)N1CCCS/C1=N\c1ccccc1 5976650 KNTOSXJJZORIKZ-MSUUIHNZSA-N 316.451 4.323 30 40 DIEB CCCCCCC(=O)/C=C\c1cc(OC)c(OC)c(OC)c1 17123709 QOGIVDJCFJTMMQ-KHPPLWFESA-N 306.402 4.265 30 40 DIEB CCN(C(=O)CCc1cccs1)[C@H](C)c1ccc(C#N)cc1 58712863 BLKZHCQRLFMYMI-CQSZACIVSA-N 312.438 4.162 30 40 DIEB CCCCCCCCC/C=C/C[C@@H](CC(=O)OC)C(=O)OC 103632979 DBVBICACWKCOMI-DBTPVHCXSA-N 312.450 4.426 30 40 DIEB COc1cc(/C=C2\CCCC2=O)ccc1OCc1ccccc1 34801 YOHVFRLMBINCDF-SFQUDFHCSA-N 308.377 4.411 30 40 DIEB C=CCOc1ccc(/C=C2/CCc3cc(OC)ccc3C2=O)cc1 2142823 WFHWCVRLVQRMNJ-LGMDPLHJSA-N 320.388 4.473 30 40 DIEB C=CCOc1ccc(/C=C2\C=C(c3ccc(F)cc3)OC2=O)cc1 13943159 GJFYDFRTIFEKKT-FOWTUZBSSA-N 322.335 4.372 30 40 DIEB Cc1nc(SCc2cn3cccc(C)c3n2)c(C#N)c(C)c1C 25606351 SPTJJUXWMUMMOO-UHFFFAOYSA-N 322.437 4.127 30 40 DIEB CCOC(=O)[C@@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)CC(C)C 103210236 KXRHQFNWRQVVOL-LFTRNZNRSA-N 306.446 4.163 30 40 DIEB C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@]1(O)C3 221487810 QFVOYBUQQBFCRH-TZGIUIGCSA-N 318.457 4.155 30 40 DIEB endogenous,in-man C[C@@H]1C[C@@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(C)O 263600096 JQIGNJUHWXILBM-UZGBSKFNSA-N 302.458 4.125 30 40 DIEB COC(=O)c1ccc(C)c(/N=C\c2c(C)n(C)c3ccccc23)c1 408859080 WAQSJGCVZOIKTH-MTJSOVHGSA-N 320.392 4.332 30 40 DIEB O=[N+]([O-])c1ccc(/C=N/c2ccc(OC(F)(F)F)cc2)cc1 273849 XPMLEBVGJURYLX-GIJQJNRQSA-N 310.231 4.244 30 40 DIEB C=CCNC(=O)c1cc2cc(Oc3cccc(C)c3)ccc2[nH]1 4702624 AYRUDRGDPAFKKE-UHFFFAOYSA-N 306.365 4.184 30 40 DIEB COc1ccc(Cl)cc1C(=O)Nc1ccc(C#N)c(Cl)c1 5670772 XFTAWLLTCVOCEO-UHFFFAOYSA-N 321.163 4.126 30 40 DIEB O=C(/C=C/Oc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 16399497 WIDFWSIDGFZUBJ-CMDGGOBGSA-N 303.701 4.024 30 40 DIEB CC(C)c1ccccc1/N=C/c1ccc(O[C@H](C)C(=O)O)cc1 59678942 AJHVCHQPMOQISO-MQMKENTISA-N 311.381 4.413 30 40 DIEB Cc1ccc([C@@H]2SC(=O)NC3=C2C(=O)c2ccccc23)cc1 100620193 XQJCCIPREQEDJF-KRWDZBQOSA-N 307.374 4.100 30 40 DIEB O=C1C=C(Sc2nc3ccccc3s2)C(=O)c2ccccc21 5604719 BRUNYMRGIOEXKB-UHFFFAOYSA-N 323.398 4.352 30 40 DIEB Cc1ccc2sc(NC(=O)c3ccc(C#N)cc3)nc2c1C 6478546 LCSQQDQRMRKGNJ-UHFFFAOYSA-N 307.378 4.037 30 40 DIEB C=CCn1c(SC[C@H]2CCCCO2)nnc1C1CCCCC1 7985810 WJLHUHSMCGTTBI-OAHLLOKOSA-N 321.490 4.173 30 40 DIEB N#Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(F)c1 9141651 XNLOKXUATGUBRR-UHFFFAOYSA-N 309.127 4.256 30 40 DIEB C=C(C)COc1ccc(-c2ncncc2-c2ccccc2)c(O)c1 13125495 RZTOUYZEWHYCQO-UHFFFAOYSA-N 318.376 4.471 30 40 DIEB biogenic CCN(CC)c1ccc(/C=N/Nc2ccc(Cl)cc2)c(O)c1 4867030 DFNOKOSVJIXVJE-XDHOZWIPSA-N 317.820 4.338 30 40 DIEB Cc1ccccc1/C=N/OCC(=O)Nc1ccc(C(C)C)cc1 5406163 QPNIZYFOHPWHGL-UDWIEESQSA-N 310.397 4.108 30 40 DIEB C[C@H]1/C(=N/O)C[C@@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1 5850801 DEOWNWVIOCEVCD-HTHGBONLSA-N 309.369 4.322 30 40 DIEB N#Cc1cccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 6288805 CWFILLRKQAPGEW-UHFFFAOYSA-N 324.689 4.483 30 40 DIEB Cc1ccc(C)c(/C=N/Nc2ncnc3sc(C)c(C)c23)c1 6875413 SFGKNRUGUQHBBU-DNTJNYDQSA-N 310.426 4.371 30 40 DIEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1ccccc1 32117123 JFXXJVZAGGTIJW-NVMNQCDNSA-N 309.247 4.060 30 40 DIEB CCN(CC)c1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1 59138680 WOPYVWAYEFELAS-HMMYKYKNSA-N 311.429 4.477 30 40 DIEB O/N=C\c1ccc2oc(-c3cccc(Br)c3)nc2c1 216838244 BRHMXEFDNAKYEW-PXNMLYILSA-N 317.142 4.065 30 40 DIEB N#Cc1cc(N)c(Sc2ccccc2)n1Cc1ccc(F)cc1 225888035 RLWPKQNGJOOUMF-UHFFFAOYSA-N 323.396 4.281 30 40 DIEB Sc1nnc(C2CCCCC2)n1N=Cc1cccc(Cl)c1 252429527 ZWYLPQIGXRPQIG-UHFFFAOYSA-N 320.849 4.150 30 40 DIEB C#CCn1c(COc2ccc3ccccc3c2)nc2ccccc21 4385629 VPFIHPOAJULLDQ-UHFFFAOYSA-N 312.372 4.402 30 40 DIEB CCOc1ccc(/N=C/c2cc(Cl)c(O)c(OC)c2)cc1 6962137 LFNMSQVCBZXBAK-VCHYOVAHSA-N 305.761 4.204 30 40 DIEB CCCn1c(S[C@@H](C)C#N)nc2ccc(C(F)(F)F)cc21 12520210 XRIMZRJAYWLPMK-VIFPVBQESA-N 313.348 4.469 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C/C(=N/O)CC[C@]34C)[C@@H]1CC[C@@H]2O 13545880 VHLNMRCAXRWHOK-IGDIZZQHSA-N 305.462 4.220 30 40 DIEB biogenic,in-vitro CC(C)N(Cc1ccccc1)Cc1cn2ccccc2c1C#N 32888354 LGUYCKTUTMJAMG-UHFFFAOYSA-N 303.409 4.222 30 40 DIEB N#Cc1ccc(Sc2nc3cc(Cl)ccc3s2)nc1 40050775 JRVNUVYAHZWISF-UHFFFAOYSA-N 303.799 4.368 30 40 DIEB CCOc1cc(Cl)ccc1NC(=O)Nc1ccc(C#N)cc1 84805017 ZBAKKWDZVAWINK-UHFFFAOYSA-N 315.760 4.254 30 40 DIEB C#CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 216941299 QWLZMXVRSQBTCT-UHFFFAOYSA-N 321.763 4.345 30 40 DIEB N#Cc1ccccc1CO/N=C/c1ccc(N2CCCCCC2)o1 408597397 YUKPMVNYTMPZPU-KGENOOAVSA-N 323.396 4.082 30 40 DIEB O=[N+]([O-])c1ccc(/C=N/Nc2ccc(Cl)c(Cl)c2)cc1 4565407 VPEDRNOGVZLOPO-LZYBPNLTSA-N 310.140 4.348 30 40 DIEB C=CCOc1cc2c(cc1[C@@H](C)c1ccc(F)cc1)OCO2 6437382 OUJHENDVCAWKRE-LBPRGKRZSA-N 300.329 4.271 30 40 DIEB N#Cc1sc2nc(C(F)F)cc(-c3ccccc3)c2c1N 12395755 KGJYJBKXIVMWRU-UHFFFAOYSA-N 301.321 4.355 30 40 DIEB CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(C(C)C)cc1)C2=O 12862486 NXFOYRLLQACSBO-GRSHGNNSSA-N 322.360 4.352 30 40 DIEB biogenic C=CCSc1ccccc1NC(=O)c1cnc2ccccc2n1 24104284 OHQIKAACFXLYDR-UHFFFAOYSA-N 321.405 4.160 30 40 DIEB O=C1C(O)=C[C@@H](Nc2cccc(C(F)(F)F)c2)c2ccccc21 72422425 HDDXWCKIKMGOPN-CQSZACIVSA-N 319.282 4.497 30 40 DIEB COc1nc2ccccc2cc1/C=C/C(=O)c1ccc(F)cc1 97165229 GCVYBHYMFNDJNN-DHZHZOJOSA-N 307.324 4.279 30 40 DIEB CC(=O)c1cccc(/N=C/c2cc(Br)ccc2O)c1 100033117 SHMSVERALQKSFA-RQZCQDPDSA-N 318.170 4.108 30 40 DIEB C=CCOc1cc2c(cc1[C@H](C)c1ccc(F)cc1)OCO2 1584494 OUJHENDVCAWKRE-GFCCVEGCSA-N 300.329 4.271 30 40 DIEB C#C[C@@](O)(c1c2ccccc2cc2ccccc12)C(F)(F)F 2525211 CNRAVYWIDSZYOR-QGZVFWFLSA-N 300.279 4.376 30 40 DIEB CCOc1ccc([C@H]2CCCN2Cc2cccc(C#N)c2)cc1 12818227 ZFGUQPZXNIYORP-HXUWFJFHSA-N 306.409 4.294 30 40 DIEB N#CCOc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 23150656 QOLGMTXZSKAHRF-UHFFFAOYSA-N 321.163 4.148 30 40 DIEB CCOC(=O)c1ccccc1N/C(C)=C/C(=O)c1ccccc1 32100286 DOGNCDOFBIWYNA-BUHFOSPRSA-N 309.365 4.062 30 40 DIEB O=C(/C=C\O/C=C/C(=O)c1ccc(F)cc1)c1ccc(F)cc1 32148363 CATOHGSJDSHEKL-DSOJMZEYSA-N 314.287 4.074 30 40 DIEB CCCCCCCC/C=C\[C@H](O)CC[C@@H](O)CCCC(=O)O 67903029 ZAMBNEWCIHMTNZ-FAGFETBGSA-N 314.466 4.050 30 40 DIEB biogenic,in-vitro O=C1/C(=C\c2ccccc2)[C@H](N2CCCCC2)c2ccccc21 79712199 BAHQYEATYGDCKK-RMWKRFJVSA-N 303.405 4.494 30 40 DIEB COc1cc(OC)c(OC)cc1/C=N\C1CCCCCCC1 104183637 ZRPAEYATNWCADE-UYRXBGFRSA-N 305.418 4.244 30 40 DIEB ON=C1[C@H]2CCC[C@H]1[C@H](c1ccccc1)N[C@@H]2c1ccccc1 105372729 RIOCFBAWPXRPAZ-CADBVGFASA-N 306.409 4.319 30 40 DIEB Cc1cccc(N/N=C2/C=C(c3ccc(C(C)C)cc3)OC2=O)c1 408726503 SGLFLLDYWCALRS-PYCFMQQDSA-N 320.392 4.484 30 40 DIEB COc1ccc2ccc(OC)c(/C=N\OCc3ccccc3)c2c1 409009178 YMXMWJOVEKALNU-BKUYFWCQSA-N 321.376 4.408 30 40 DIEB Cc1ccc(NC(=S)N(CCC#N)Cc2ccco2)c(C)c1 5637740 CHECXOMKCVOXTP-UHFFFAOYSA-N 313.426 4.009 30 40 DIEB CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c1 32502232 WHMFTYUGADDXKA-UXBLZVDNSA-N 323.392 4.370 30 40 DIEB CC(C)c1nnc(COc2ccc(-c3ccc(C#N)cc3)cc2)o1 72086438 ZKRRIFQTHBIMIC-UHFFFAOYSA-N 319.364 4.311 30 40 DIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccccc1F 408707309 MROFNCWICCJBEZ-UHFFFAOYSA-N 322.424 4.021 30 40 DIEB CN(C)c1ccc(/C=N/c2nnc(-c3ccccc3)s2)cc1 244006 COFKGFMXENMDLN-LDADJPATSA-N 308.410 4.022 30 40 DIEB CCN(CC#CC[C@@](O)(c1ccccc1)C1CCCC1)C(C)C 1833955 DLDCQRZDSQREOW-OAQYLSRUSA-N 313.485 4.188 30 40 DIEB Cc1ccc(C)c(SCC(=O)[C@H](C#N)c2nc(C)cs2)c1 8074012 QRTLCFMSFGBELJ-ZDUSSCGKSA-N 316.451 4.037 30 40 DIEB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1C#N 9141785 UBVKGMOZYAHTTC-UHFFFAOYSA-N 321.163 4.126 30 40 DIEB Cc1cc(C)c(C)c(SCC(=O)N[C@](C)(C#N)C(C)C)c1C 10560554 XSNZKUWBILPJFX-GOSISDBHSA-N 318.486 4.067 30 40 DIEB COc1cccc(/C=C/c2ccc3ccccc3n2)c1OCC#N 19871600 LWPTVOKQQCVSRT-ZRDIBKRKSA-N 316.360 4.316 30 40 DIEB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)C1=CCOC1=O 35031806 NNNUJNWMFLYQTF-PFRQMTDMSA-N 318.457 4.019 30 40 DIEB biogenic C=CCc1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc3c(c1)OCO3)O2 49181124 JETDBUNSPWMQCY-BUXKBTBVSA-N 324.376 4.390 30 40 DIEB biogenic,in-vitro COc1ccccc1/N=C/c1cc(F)c(N2CCCC2)cc1C 107561031 SJLKLHDLJKGICT-FYJGNVAPSA-N 312.388 4.494 30 40 DIEB COc1ccc([N+](=O)[O-])cc1/N=C\c1cccn1-c1ccccc1 408844635 KOZPEJCDVSTABY-UYRXBGFRSA-N 321.336 4.145 30 40 DIEB CCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 2002123 AOTRKUOCGUXQCY-UHFFFAOYSA-N 310.390 4.101 30 40 DIEB CCCOC(=O)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1 2131693 WCLMEAOUPNLCEW-UDWIEESQSA-N 306.365 4.485 30 40 DIEB CCOc1ccc(C(=O)/C=C/Nc2ccc(C(C)=O)cc2)cc1 6387533 QWIMQWBDZGIUQA-OUKQBFOZSA-N 309.365 4.096 30 40 DIEB N#C[C@H](C(=O)c1cccs1)c1ccc(Br)cc1 6829211 HQTUQNVFGUYRQA-NSHDSACASA-N 306.184 4.001 30 40 DIEB Cc1cccc(-c2nnc([C@H](C)Oc3ccccc3C#N)o2)c1 17529275 AWPMXQTUCFTWRA-ZDUSSCGKSA-N 305.337 4.057 30 40 DIEB N#Cc1c(Cl)nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c1N 85409227 RIVFZAPIZCMTQT-UHFFFAOYSA-N 323.570 4.034 30 40 DIEB CCc1ncsc1C(=O)Nc1cc(C(C)(C)C)sc1C#N 91208405 IZFAZOCLKCINHJ-UHFFFAOYSA-N 319.455 4.188 30 40 DIEB COC(=O)c1ccc(/N=C/c2cccn2-c2ccccc2)cc1 408852501 GPEVNZVOTCHRHC-XSFVSMFZSA-N 304.349 4.015 30 40 DIEB CO/N=C\c1cc(NC(=S)c2ccoc2C)ccc1Cl 5808736 QCULSUVHFJNPFU-PXNMLYILSA-N 308.790 4.009 30 40 DIEB N#Cc1ccc(CSc2ncnc3sc4c(c23)CCC4)cc1 6112777 JXDUIJVZBCZJET-UHFFFAOYSA-N 323.446 4.344 30 40 DIEB C=CCn1c(S[C@H]2CCCCC2=O)nnc1C1CCCCC1 48309634 SJBWPQUEOQHVMC-HNNXBMFYSA-N 319.474 4.116 30 40 DIEB COc1cccc(-c2nc(Cl)c(C#N)cc2Br)c1 257197559 CQCDVTKLXZDNGK-UHFFFAOYSA-N 323.577 4.045 30 40 DIEB C=CCOc1ccc(Cl)cc1CNc1cccc([N+](=O)[O-])c1 408554224 BYWZPDIEEDDMIL-UHFFFAOYSA-N 318.760 4.425 30 40 DIEB C=CCCCCCCCCC(=O)NCc1nc2ccccc2[nH]1 5012263 INPCZDZACIGDST-UHFFFAOYSA-N 313.445 4.486 30 40 DIEB C=CCn1c(C)cc(-c2csc(NC(=O)C3CCC3)n2)c1C 6288151 NSBUMTBXCLQDMC-UHFFFAOYSA-N 315.442 4.153 30 40 DIEB CCc1c(C)sc(NC(=O)Nc2ccc(F)cc2F)c1C#N 27921562 FWUHAKKHZSYGET-UHFFFAOYSA-N 321.352 4.413 30 40 DIEB N#C[C@H](C(=O)C1CCC1)c1nc2cc(C(F)(F)F)ccc2s1 41549088 WLXHRNJBOIFDEZ-SNVBAGLBSA-N 324.327 4.291 30 40 DIEB N#CCSc1ncc(-c2ccccc2)n1-c1ccc(F)cc1 44086940 PBDNDEYOWVNATA-UHFFFAOYSA-N 309.369 4.294 30 40 DIEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(C(F)(F)F)cc2)cc1 5750212 GJCKEJAEFBPSDI-GIJQJNRQSA-N 309.247 4.060 30 40 DIEB Cc1ccc(C(=O)O)cc1/N=C/c1ccc(N2CCCCC2)cc1 408843830 FWXHQUSICUEOQP-KGENOOAVSA-N 322.408 4.434 30 40 DIEB COc1cc(N2CCCC2)c(OC)cc1/C=N/c1ccc(C)cc1 409104362 YGWDLDFHULQJNE-KGENOOAVSA-N 324.424 4.363 30 40 DIEB Cc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1 147670 UFQIDCRRRWJGBG-RGVLZGJSSA-N 322.437 4.069 30 40 DIEB CCOc1ccc2nc(Nc3ccc(F)cc3)c(C#N)cc2c1 373783 JFHOYYYTNIQHLD-UHFFFAOYSA-N 307.328 4.388 30 40 DIEB CN(C(=O)c1ccc(Cl)cc1)C1=CCCC[C@H]1CCC#N 2306169 NSQHLSVYQWZRNN-ZDUSSCGKSA-N 302.805 4.400 30 40 DIEB Cc1cccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)c1 4070056 VMBQPRANCUSVHS-LBPRGKRZSA-N 310.422 4.305 30 40 DIEB CCC/C=C(/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC 5707120 XLEDIUKLRZIKQG-MHILFYBOSA-N 306.322 4.037 30 40 DIEB O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C/c1cccs1 18055888 QMQLANJWGGAENP-XYOKQWHBSA-N 320.826 4.293 30 40 DIEB CC(C)/C(Cl)=N\OC(=O)Nc1cccc(C(F)(F)F)c1 100080060 SBOFGAVSIVHESL-VCHYOVAHSA-N 308.687 4.462 30 40 DIEB Cc1cccc2c1OCC/C2=N/Nc1ccc2ccccc2n1 103793504 FIBVZEIFKNDZOV-FXBPSFAMSA-N 303.365 4.142 30 40 DIEB C=CCOc1ccc(NC(=S)N[C@@H](C)c2ccccc2)cc1 225281439 ZNMQXAFHRAACNY-AWEZNQCLSA-N 312.438 4.299 30 40 DIEB Cc1nn(C)c(Cl)c1C=Nc1cc(Cl)cc(Cl)c1 575114732 YKTMTYCTSFQTGF-UHFFFAOYSA-N 302.592 4.439 30 40 DIEB CCOc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1 65092 QNCWOWNZLQUOKI-LICLKQGHSA-N 304.733 4.398 30 40 DIEB CCO[P@@](=O)(C#Cc1ccccc1)[C@@H](O)c1ccc(F)cc1 548004 NUPBQEKAMMSXQM-VGSWGCGISA-N 318.284 4.140 30 40 DIEB COc1ccc(C)cc1C(=O)C(F)(F)C(F)(F)C(F)(F)F 575358179 BAJDMXCWAFBQDE-UHFFFAOYSA-N 318.188 4.019 30 40 DIEB COc1ccc(C(=O)/C=C/Sc2nc3ccccc3o2)cc1 133800 WODFSOINNKYXKE-ZHACJKMWSA-N 311.362 4.325 30 40 DIEB C=C(C)[C@H]1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 6997051 CQYYIONNPJXUFH-GOSISDBHSA-N 307.353 4.154 30 40 DIEB CC1(C)C/C(=C/c2cc(O)ccc2[N+](=O)[O-])C(=O)c2ccccc21 38212400 GIPGVHKNQXFWAC-LCYFTJDESA-N 323.348 4.248 30 40 DIEB Cc1ccc(-c2nc(C#N)c(C#N)nc2-c2ccc(C)cc2)cc1 1715987 QLLCOQJZXYRKSF-UHFFFAOYSA-N 310.360 4.171 30 40 DIEB C=CCOc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1 14783755 QLQUOMCKYXUIHI-UHFFFAOYSA-N 301.773 4.086 30 40 DIEB N#Cc1c(O)nc(SCc2ccccc2)nc1-c1ccccc1 18093825 MNLIWUHXDSRCED-UHFFFAOYSA-N 319.389 4.013 30 40 DIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccccc1C 20672597 QEHYHVKALABHNR-LJQANCHMSA-N 317.392 4.223 30 40 DIEB C=CCc1ccc(OCCCn2ncc3ccccc32)c(OC)c1 35606223 BNYYRYDPHXNIDO-UHFFFAOYSA-N 322.408 4.243 30 40 DIEB O=C(Oc1ccc(/C=N/O)cc1)c1ccc(Cl)c(Cl)c1 216777367 KPFDRGNOMFEOGW-CAOOACKPSA-N 310.136 4.021 30 40 DIEB CCCC[C@@]1(C(=O)OCC)O[C@H]1c1ccc(OC(C)C)cc1 4811752 QDNMPGDWRPAEKP-FUHWJXTLSA-N 306.402 4.037 30 40 DIEB COc1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1 5720619 JQBWAZBCWVZAIP-WOJGMQOQSA-N 309.394 4.265 30 40 DIEB Cc1ccc(N(Cc2ccco2)C(=O)c2cccc(C#N)c2)cc1 24636771 SBYQYKWFLFGWGZ-UHFFFAOYSA-N 316.360 4.307 30 40 DIEB C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccc(C(F)(F)F)cc1 29239830 ONWOSPKVZHCJMI-LLVKDONJSA-N 318.298 4.068 30 40 DIEB C[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(C#N)cc1 32923535 UHSGURPZGPGKBV-SNVBAGLBSA-N 301.733 4.293 30 40 DIEB N#C[C@@H](Cc1cccs1)C(=O)Nc1cccc2ccccc12 57523392 MUXLDKADABDPBZ-CQSZACIVSA-N 306.390 4.222 30 40 DIEB FC(F)(F)CNc1ccccc1OCC(F)(F)C(F)(F)F 1083811770 NRFPCEXKRNWSBQ-UHFFFAOYSA-N 323.183 4.237 30 40 DIEB CC(=O)Nc1c(Cl)cc2c(c1Cl)Cc1cc(C#N)ccc1-2 1699679 BKFJQUQECLJTPW-UHFFFAOYSA-N 317.175 4.395 30 40 DIEB N#C/C(=N\Nc1cccc(Cl)c1)c1nc2ccccc2s1 4194552 SMSORCAUGUQOCQ-DEDYPNTBSA-N 312.785 4.289 30 40 DIEB O=C(/C=C/c1ccc(Cl)cc1)c1ccc(-n2ccnc2)cc1 8715796 LRMWPYOOJIAFIL-XCVCLJGOSA-N 308.768 4.422 30 40 DIEB C/C(=N\OC(=O)c1ccc(C)cc1)c1ccc(-n2cccc2)cc1 16292072 GWCFMAUXZIVECP-LTGZKZEYSA-N 318.376 4.367 30 40 DIEB CN(Cc1cccc(C#N)c1)C(=O)c1ccc(C(C)(C)C)cc1 32796567 LCYPCCSSRSMVDT-UHFFFAOYSA-N 306.409 4.128 30 40 DIEB C=CCOc1cccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c1 59515387 RFSFNHCBNFPQGH-CSKARUKUSA-N 324.376 4.165 30 40 DIEB Cc1ccc(C(=O)/C=C(O)\C(O)=C/C(=O)c2ccc(C)cc2)cc1 100499195 UUDSJDURPHNSSP-AYKLPDECSA-N 322.360 4.253 30 40 DIEB C=CCOc1ccc(NC(=O)CSc2ccc(C)cc2)cc1 408573393 DRDIJKKIYGEFJC-UHFFFAOYSA-N 313.422 4.291 30 40 DIEB N#Cc1ccccc1CO/N=C/c1cccn1-c1ccc(F)cc1 408596769 UKSFEFYIXQMOHN-LPYMAVHISA-N 319.339 4.039 30 40 DIEB Cc1ccc2c(c1)NC(=C\C(=O)C(C)C)/C(=C/C(=O)C(C)C)N2 4706886 NUUKULWYWJAUAQ-CQRYCMKKSA-N 312.413 4.050 30 40 DIEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cccs1 12032485 SEUGYSPCGGKQPO-XYOKQWHBSA-N 320.826 4.293 30 40 DIEB C=C(C)COc1ccc(NC(=O)c2c(F)cccc2F)cc1 12137911 ILBBDFFWRGZXBU-UHFFFAOYSA-N 303.308 4.172 30 40 DIEB CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(CC#N)cc1 20046276 UTPLZPGYJQZACM-HNNXBMFYSA-N 322.408 4.282 30 40 DIEB C=CCN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 224668027 NUWWXULUXRVNTI-UHFFFAOYSA-N 321.829 4.030 30 40 DIEB Oc1cccc(NCCCC(F)(F)C(F)(F)C(F)(F)F)c1 1565673299 MRTSZDFVKQPKOZ-UHFFFAOYSA-N 319.220 4.417 30 40 DIEB Cc1ccsc1/C=N/Nc1ncnc2sc(C)c(C)c12 6507605 YMHUCVKKOCISNN-UBKPWBPPSA-N 302.428 4.124 30 40 DIEB CC(C)c1ccc(-c2noc(COc3ccc(C#N)cc3)n2)cc1 7890375 QHIYDGUKUXHTCN-UHFFFAOYSA-N 319.364 4.311 30 40 DIEB O=C(O)c1ccccc1N/N=C/c1c(Cl)cccc1Cl 11769987 QNCGGVHCCFRGOT-CAOOACKPSA-N 309.152 4.138 30 40 DIEB COc1ccc(Nc2oc(/C=C/c3ccccc3)nc2C#N)cc1 16807460 RIHDLVGKOKMILY-KPKJPENVSA-N 317.348 4.469 30 40 DIEB CCCCCCC(=O)/C=C/[C@@H](O)CCCCCCCC(=O)O 33820405 YTQIAEGEKPKZHB-ZWKQNVPVSA-N 312.450 4.258 30 40 DIEB CCCC[C@@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366679 KPPPEIDHPGRPFO-UNIYHDJHSA-N 306.446 4.308 30 40 DIEB CC(Nc1cccc2ccccc12)=C1C(=O)CC(C)(C)CC1=O 100705917 ZJLGFPAFQSQFCW-UHFFFAOYSA-N 307.393 4.484 30 40 DIEB CCCCCCCCCNC(=O)c1cc2ccccc2oc1=O 2773159 IJLPUKPUKYAPRL-UHFFFAOYSA-N 315.413 4.273 30 40 DIEB O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 7743634 NYYLJTYDWVMONP-GQCTYLIASA-N 320.266 4.330 30 40 DIEB Cc1ccccc1/C=C/C(=O)c1cccc(N2CCCC2=O)c1 12750464 VEPYPECFGBREPI-VAWYXSNFSA-N 305.377 4.018 30 40 DIEB CC(C)Cc1nc(NCc2ccncc2)c(C#N)c2c1CCCC2 20590204 CUJBQISCSLCQAZ-UHFFFAOYSA-N 320.440 4.038 30 40 DIEB N#Cc1cccc(C(=O)Nc2ccccc2SC(F)F)c1 21013150 TVMSDNOBXWFOIN-UHFFFAOYSA-N 304.321 4.125 30 40 DIEB N#CC1(C(=O)NCC2(c3ccccc3)CCCCC2)CCCCC1 48274857 FJXUFQWKIXWAOP-UHFFFAOYSA-N 324.468 4.479 30 40 DIEB CCCCOc1ccc(NC(=O)C2(C)CCCC2)cc1C#N 225788052 VWUVIYRBCYPZOD-UHFFFAOYSA-N 300.402 4.256 30 40 DIEB Oc1ccc(NCCCC(F)(F)C(F)(F)C(F)(F)F)cc1 1565673309 ZFYCGZKZFSFZJW-UHFFFAOYSA-N 319.220 4.417 30 40 DIEB COc1ccccc1C(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl 1714702 QXAFAPYLVMDOHM-JKSUJKDBSA-N 323.175 4.325 30 40 DIEB Cc1csc(N(C(=O)c2cccc(C#N)c2)c2ccccc2)n1 3518848 YPWNRDPALPWCIB-UHFFFAOYSA-N 319.389 4.302 30 40 DIEB C[C@@H]1CCc2sc(NC(=O)c3ccc(F)cc3)c(C#N)c2C1 4070052 URBJUIPMXGHKFK-SNVBAGLBSA-N 314.385 4.136 30 40 DIEB N#Cc1ccc(CSc2nnc(-c3ccc(F)cc3)o2)cc1 4548589 XSMVWZUFGDVJMI-UHFFFAOYSA-N 311.341 4.040 30 40 DIEB CC1=NC(=N)S/C1=N\Nc1cc(C(F)(F)F)ccc1Cl 5446966 JRZFTZBCOZDYKZ-YIRCYGDISA-N 320.727 4.227 30 40 DIEB CN(Cc1ccc(Br)s1)Cc1ccccc1C#N 16341756 QNWKYBRYXUIQKG-UHFFFAOYSA-N 321.243 4.014 30 40 DIEB N#Cc1ccc(Cn2c(-c3ccccn3)nc3ccccc32)cc1 28539478 DMCFXORSMXZHGD-UHFFFAOYSA-N 310.360 4.018 30 40 DIEB CC(C)(C#N)C(=O)Nc1nc(-c2ccc(Cl)s2)cs1 71970884 IMBXSFUTTMKWCU-UHFFFAOYSA-N 311.819 4.013 30 40 DIEB ClC(/C=N/Nc1nncc2ccccc12)=C/c1ccccc1 97991664 ABAOZLQICKICFL-FRWVWPQNSA-N 308.772 4.307 30 40 DIEB CCC/C(Cl)=N/OC(=O)Nc1ccc(Br)cc1 100228942 VXRQUUTTYZYBRH-GDNBJRDFSA-N 319.586 4.350 30 40 DIEB Cc1cc([N+](=O)[O-])ccc1/N=C\c1cccn1-c1ccccc1 408846237 HVPDQYYZEFZHQD-UYRXBGFRSA-N 305.337 4.445 30 40 DIEB CCCOc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1 4703527 YIAHBSAAAKTKAH-XSFVSMFZSA-N 305.381 4.470 30 40 DIEB CCCCNc1nc2ccccc2n1Cc1ccc(C#N)cc1 7738337 XBOZGBVJSNIUIO-UHFFFAOYSA-N 304.397 4.168 30 40 DIEB Cc1ccccc1C/N=C/c1cc(Br)ccc1O 57411989 FQLIHINTHGTKRT-LICLKQGHSA-N 304.187 4.082 30 40 DIEB CC1(C)C/C(=C\c2cc(O)ccc2[N+](=O)[O-])C(=O)c2ccccc21 61953001 GIPGVHKNQXFWAC-UKTHLTGXSA-N 323.348 4.248 30 40 DIEB O=C1/C(=C\c2ccccc2)[C@@H](N2CCCCC2)c2ccccc21 79712205 BAHQYEATYGDCKK-YKRMCXMESA-N 303.405 4.494 30 40 DIEB C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1O 101160495 FYZPAFJLBLEDNV-XDHOZWIPSA-N 321.336 4.290 30 40 DIEB N#Cc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1 575341498 YQQGHPMBXCFKIT-UHFFFAOYSA-N 318.014 4.358 30 40 DIEB N#Cc1cccnc1Oc1ccc(C(=O)c2ccc(F)cc2)cc1 9470960 JDZKZSICZZYTKU-UHFFFAOYSA-N 318.307 4.116 30 40 DIEB Cc1[nH]c2ccccc2c1/C=N/Nc1oc(C(C)(C)C)nc1C#N 11916146 NHHORCXQHRKWHV-KEBDBYFISA-N 321.384 4.080 30 40 DIEB C=CCc1cc(C(=O)Nc2ccccc2SC)ccc1OC 14398544 ULBZZXKBYZSPSE-UHFFFAOYSA-N 313.422 4.398 30 40 DIEB CC(/C=C\C(=O)c1ccccc1)=C/C=N\N(C)c1ccccc1 17064581 FEUBCKZDHSELCC-VZPLFYKFSA-N 304.393 4.494 30 40 DIEB C=CCOc1cccc(NC(=O)c2ccc(Cl)cc2F)c1 55723353 QAWIVFRTMMVINN-UHFFFAOYSA-N 305.736 4.296 30 40 DIEB CC(=O)Nc1ccc(/C=C2/CCc3c(C)cc(C)cc3C2=O)cc1 96767067 KOVNCEPZVSXBAN-ATVHPVEESA-N 319.404 4.474 30 40 DIEB COc1cc(Br)cc(/C=N\c2ccc(C)cc2)c1O 100296849 MQBZAJXPCGJYSZ-MFOYZWKCSA-N 320.186 4.222 30 40 DIEB C=CCc1cc(C(=O)NCc2ccccc2Cl)ccc1OC 408705923 QIVPUTQVDJFZKF-UHFFFAOYSA-N 315.800 4.007 30 40 DIEB O=C(Nc1ccccc1)c1ccccc1/N=C/c1cccnc1 357876 RSYROMQKRLSQHK-KGENOOAVSA-N 301.349 4.085 30 40 DIEB C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@@H]2[C@](C)(CO)CCC[C@]12C 3197740 IERFAZQCIAZODG-PXTPFGJHSA-N 306.490 4.475 30 40 DIEB C/C(=N\Nc1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2 13097349 HQYUZSMCRGXLSK-KEBDBYFISA-N 322.286 4.270 30 40 DIEB N#C[C@H](C(=O)c1cc2ccccc2[nH]1)c1nc2ccccc2s1 47365509 JUKXWVGWZBVVFT-GFCCVEGCSA-N 317.373 4.268 30 40 DIEB CCCCCCCCNC(=S)N(CC)Cc1ccncc1 59608766 LJJVOYTVKFHAEX-UHFFFAOYSA-N 307.507 4.139 30 40 DIEB C[C@@H](/N=C(\O)[C@H](C#N)C(=O)/C=C/c1ccccc1)c1ccccc1 82076713 NDSQVRUYYIQDCW-CIVDGURZSA-N 318.376 4.126 30 40 DIEB N=C1S/C(=C\c2ccccc2Cl)C(=O)[C@H]1c1nccs1 136465535 JDDCZOAVLWSMPO-AAZDMDIYSA-N 320.826 4.214 30 40 DIEB COc1ccc(-c2cc(-c3ccc(C)cc3)c(N)c(C#N)n2)cc1 226757571 BQCWVNJGOKHFCK-UHFFFAOYSA-N 315.376 4.187 30 40 DIEB O=C(/C=C/c1cccs1)c1ccc(NC(=O)c2ccco2)cc1 4852237 BAEZBJVXHRPPLW-MDZDMXLPSA-N 323.373 4.490 30 40 DIEB N#Cc1ccc(CSC2=Nc3ccccc3[C@@H]3CC=NN23)cc1 6085736 TXFHROWNKVRUGO-KRWDZBQOSA-N 318.405 4.225 30 40 DIEB C=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](/C(C)=C/C)C2(C)C)CC1=O 25722933 SNDVMQGQCDITNS-MAEFMKOSSA-N 302.414 4.002 30 40 DIEB Cc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3onc(C)c32)c1 33026383 ILWZDBGJAXAXHY-KRWDZBQOSA-N 322.408 4.492 30 40 DIEB C[C@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N/O)CC[C@@]43C)[C@H]1CC[C@@H]2O 35415710 VHLNMRCAXRWHOK-AXAOLCNDSA-N 305.462 4.220 30 40 DIEB biogenic,in-vitro Cc1ccc([C@H]2CC(=O)C=CN2C(=O)OCc2ccccc2)cc1 309645985 YWYCLOVKCNLAQU-LJQANCHMSA-N 321.376 4.161 30 40 DIEB Cc1nn(-c2ccccc2)c2c1C(=O)/C(=C\Cl)C(C)(C)C2 3171888 GXGZCOZMLGAFME-JLHYYAGUSA-N 300.789 4.068 30 40 DIEB CC(C)Nc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2 5454932 BVLNUCWMVZQMPT-UHFFFAOYSA-N 304.397 4.058 30 40 DIEB COc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2C)cc1 5540576 FRJMUFUVKIHJEJ-MDZDMXLPSA-N 301.773 4.466 30 40 DIEB C(=N\N=C\c1cccc(OCc2ccccc2)c1)\c1ccco1 8637395 YIPQYFLXLFBPBC-NAWSQEDCSA-N 304.349 4.312 30 40 DIEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(C(F)(F)F)cc2)c1 408594068 RWLKXNGCRMMYMZ-DJKKODMXSA-N 324.258 4.164 30 40 DIEB O=C(Nc1ccccc1)O/N=C(/c1ccccc1)c1ccccn1 439103 FNWSGRZAEJCCPI-PYCFMQQDSA-N 317.348 4.083 30 40 DIEB CN1/C(=C\C=N\c2cccc(C(=O)O)c2)C(C)(C)c2ccccc21 4953409 LDMDQKOEGAASFX-YWCFWNIMSA-N 320.392 4.399 30 40 DIEB Clc1cccc(Cl)c1/C=N/Nc1nncc2ccccc12 14109979 UUTUBBDEKCFWNH-DJKKODMXSA-N 317.179 4.383 30 40 DIEB C=C(C)[C@H]1Cc2c(OC)cc(CCCCC)c(C(=O)O)c2O1 49180968 ZGQOYZAYPNQWHQ-CQSZACIVSA-N 304.386 4.006 30 40 DIEB biogenic,in-vitro C=CCSc1nnc(-c2ccncc2)n1-c1ccc(C)c(C)c1 58023876 CGFZQDCXOHSUHI-UHFFFAOYSA-N 322.437 4.224 30 40 DIEB CCC/C(Cl)=N/OC(=O)Nc1cc(Cl)ccc1OC 100162858 PTPUTRAEADRBJG-WJDWOHSUSA-N 305.161 4.250 30 40 DIEB CCCCCCCCCCS(=O)(=O)Nc1ccccc1O 100921916 JAUCCNJQSITIMU-UHFFFAOYSA-N 313.463 4.275 30 40 DIEB CCOc1ccc(/C=C2\Cc3ccccc3C2=O)c(OCC)c1 409368558 BZDZSGJWGWDIJD-FOWTUZBSSA-N 308.377 4.306 30 40 DIEB COc1cccc(-c2cc(C#N)c(NC(=O)c3ccccc3)o2)c1 144012 NCNUPDABAPLXNH-UHFFFAOYSA-N 318.332 4.079 30 40 DIEB C=CCNC(=O)c1cc(-c2ccc(CC)cc2)nc2ccccc12 6124409 PRWCREACYBWYCP-UHFFFAOYSA-N 316.404 4.380 30 40 DIEB Cc1ccc(/N=C2/NC(=O)/C(=C\C=C\c3ccco3)S2)c(C)c1 20227612 WMWRRXITUYHYFV-FWPHUCDGSA-N 324.405 4.344 30 40 DIEB COc1cccc(N/C=C2\CCc3c([nH]c4ccccc34)C2=O)c1 1402247 JISDLYPVHKQGBS-OUKQBFOZSA-N 318.376 4.301 30 40 DIEB O=C1CCC2=C1[C@@H](c1cccnc1)c1c(ccc3ccccc13)N2 1427170 MHTSNPGZMYEOIY-IBGZPJMESA-N 312.372 4.409 30 40 DIEB CCOc1ccc(C(=O)/C=C/Nc2ccc(OC)c(F)c2)cc1 51318925 AFHSQBRNDYKFCO-ZHACJKMWSA-N 315.344 4.042 30 40 DIEB COc1cc(/C=N\O)ccc1OCc1cccc2ccccc12 100250304 NSBRQAHMELQAGT-NDENLUEZSA-N 307.349 4.236 30 40 DIEB CCCCCCCCCC(=O)N(CCC)C[C@H](C)C(=O)OC 100921902 JHSVGLJAUANJFN-INIZCTEOSA-N 313.482 4.175 30 40 DIEB CC[C@H](C)n1nc(OCc2cccc3ccccc23)c(C#N)c1N 225834062 WXWKNKSIEIZWSH-ZDUSSCGKSA-N 320.396 4.040 30 40 DIEB O=C(c1ccc(F)cc1C(F)(F)F)C(F)(F)C(F)(F)F 396162169 ASLAPRIEWVRDGF-UHFFFAOYSA-N 310.115 4.225 30 40 DIEB Cc1ccccc1/C=N/N1C(=O)[C@@H](C)S[C@@H]1c1ccccc1C 6491458 ALFNGVYJTRFKEG-SRKDWSFESA-N 324.449 4.300 30 40 DIEB CCC(=O)Nc1ccc(Cl)c2nc(NN=C(C)C)sc12 72229821 BLHTUCKZMMXSJF-UHFFFAOYSA-N 310.810 4.106 30 40 DIEB Cc1nnc([C@@H](C)Nc2cccc(Oc3ccc(C#N)cc3)c2)o1 79030674 RVRSPEFKBJDJGE-GFCCVEGCSA-N 320.352 4.215 30 40 DIEB CC(C)Oc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl 225875018 WDOUIWRIBMTPSQ-UHFFFAOYSA-N 324.211 4.084 30 40 DIEB Cc1cc(N2CCCC2)ccc1/C=N/c1ccc(C(=O)O)cc1C 408960817 OHGCTBOEKWBBRC-FYJGNVAPSA-N 322.408 4.352 30 40 DIEB CN(C)c1ccc(/N=C\c2ccc(N3CCCC3)c(F)c2)cc1 409075009 WMNTVKKGRMCWSI-STZFKDTASA-N 311.404 4.243 30 40 DIEB O=C(/C=C/NCc1ccc(F)cc1)c1cccc2ccccc12 409183499 UGQMYBOIXMUQKO-OUKQBFOZSA-N 305.352 4.465 30 40 DIEB C[C@H]1C[C@@H](C)CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C1 13619040 HUDPFMYGLYMHEG-TXEJJXNPSA-N 315.804 4.349 30 40 DIEB CCC(=O)Nc1ccc(Cl)c2nc(N/N=C(/C)CC)sc12 72229822 ZMXNPWZNDUELFR-LSCVHKIXSA-N 324.837 4.496 30 40 DIEB C#CCCCCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 95983768 GEVIQFWIRUYVMT-OAHLLOKOSA-N 312.438 4.153 30 40 DIEB COC(=O)c1ccc(/N=C/c2ccc3ccccc3c2O)cc1 409182561 MPVRIOOMDDEXNW-UDWIEESQSA-N 305.333 4.083 30 40 DIEB CC(C)=CC(=O)c1ccc(Br)cc1OC(F)(F)F 575362593 FZWXWKQQEHPFBV-UHFFFAOYSA-N 323.108 4.497 30 40 DIEB Cc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1 4932946 GVVLFBZQAXSYPL-UHFFFAOYSA-N 302.377 4.243 30 40 DIEB Cc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)cc1 5376283 QJVYCTXPZHTJNG-WJDWOHSUSA-N 308.406 4.195 30 40 DIEB Cc1sc2ncnc(N/N=C/c3c(F)cccc3F)c2c1C 6507602 URXUXCBRMDUHMV-CGOBSMCZSA-N 318.352 4.032 30 40 DIEB O=C(/C=C(/C(=O)c1ccccc1)N1CCCCC1)c1ccccc1 16968619 HRBYRAWQGFNRGI-MNDPQUGUSA-N 319.404 4.122 30 40 DIEB C=CCc1ccccc1OCCCn1c(C=O)nc2ccccc21 41058294 MJLJPEPJBVEHHM-UHFFFAOYSA-N 320.392 4.046 30 40 DIEB CC(=O)Nc1ccc(N/C=C/C(=O)c2cc(C)ccc2C)cc1 44844478 FIUXBJRLODBQRH-ZHACJKMWSA-N 308.381 4.070 30 40 DIEB N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCCCCC1 96346541 SOBAOASHHCBPLX-HZPDHXFCSA-N 307.397 4.198 30 40 DIEB C=CCN(C(=S)Nc1ccc2nccnc2c1)c1ccccc1 408735135 JXHVGROONWUSMC-UHFFFAOYSA-N 320.421 4.019 30 40 DIEB CCCCCC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16891007 CKSQXBGUQMIXAQ-PTNGSMBKSA-N 308.338 4.261 30 40 DIEB CC(C)c1ccc(-c2noc(CNc3ccc(C#N)cc3)n2)cc1 32753237 CPGZRPVDMTXOOT-UHFFFAOYSA-N 318.380 4.344 30 40 DIEB CCc1cc(C#N)c(NC(=O)CCc2ccccc2Cl)s1 40157071 FGNAOEQAHXTKPJ-UHFFFAOYSA-N 318.829 4.407 30 40 DIEB Cc1cc(/N=C\c2ccc(N3CCCC3)o2)cc([N+](=O)[O-])c1C 408851680 MICURPSJCWCQFW-WQRHYEAKSA-N 313.357 4.155 30 40 DIEB CCc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1 575359234 WSMJHHIQPBDRNM-UHFFFAOYSA-N 302.189 4.265 30 40 DIEB CC(C)=N/N=c1\scc(-c2ccccc2)n1Cc1ccco1 1466227 SRHHVGAWVLYKOB-ZPHPHTNESA-N 311.410 4.154 30 40 DIEB C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccccc1F 4925638 YNCRQQDFZYTFBV-GIJQJNRQSA-N 306.724 4.013 30 40 DIEB Cc1[nH]c2ccc(CNc3snc(Cl)c3C#N)cc2c1C 64942483 SMJWCMZEPUWOCS-UHFFFAOYSA-N 316.817 4.378 30 40 DIEB C=CC/N=C/c1c(NC(=O)c2ccccc2)sc2c1CCCC2 97797801 AGQRKIATRCWOHR-DEDYPNTBSA-N 324.449 4.484 30 40 DIEB C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 118929994 BRQAXEKVGOTNJM-MPRNQXESSA-N 300.442 4.045 30 40 DIEB in-vitro Cc1c(Cl)cccc1N/N=C1\C(=O)Nc2ccc(Cl)cc21 223740682 OEPPFXKWEMHLSV-UHFFFAOYSA-N 320.179 4.070 30 40 DIEB C#CCOc1ccc(CNc2ccc(OCC)cc2)cc1Cl 409116870 MHAVSVWFOQETPE-UHFFFAOYSA-N 315.800 4.363 30 40 DIEB COc1ccc([C@@H]2CCCN2Cc2cc(C#N)ccc2F)cc1 12816964 NELKHTKUEIXJLV-IBGZPJMESA-N 310.372 4.043 30 40 DIEB CCC(C)(C)[C@H]1CCC(=O)/C(=C/NCc2ccc(OC)cc2)C1 408563623 QJQVMTSCEGEJIE-ZQHZRZASSA-N 315.457 4.474 30 40 DIEB CC(=O)c1sc(N/N=C2\C[C@H]3C[C@@H]2[C@H](C)C3(C)C)nc1C 273406 BDAWXLVCNJCAEV-XGMDGNKISA-N 305.447 4.124 30 40 DIEB C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC(C)C 539180 QWQBUSDVSOPAPZ-UHFFFAOYSA-N 304.397 4.216 30 40 DIEB Cc1ccc(S(=O)(=O)OCCC2=CC[C@@H]3C[C@H]2C3(C)C)cc1 1743790 KIEYEULFYXIKJX-NVXWUHKLSA-N 320.454 4.083 30 40 DIEB Clc1cc(N/N=C/c2ccccc2)nc(-c2ccccc2)n1 4713167 PXENSMHNBTZVCX-XDHOZWIPSA-N 308.772 4.243 30 40 DIEB CC1=C/C(=N/OCC(=O)O)C[C@H](c2ccc(C(C)C)cc2)C1 5757544 YGNVPFIQWFVWQL-CWFNNOHCSA-N 301.386 4.091 30 40 DIEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1cccs1 17887622 SEUGYSPCGGKQPO-WQLSENKSSA-N 320.826 4.293 30 40 DIEB Cc1ccc(Cl)cc1/N=C/c1ccc(O[C@@H](C)C(=O)O)cc1 59303491 CMWHJHGGYRSZQO-NJDFMEINSA-N 317.772 4.251 30 40 DIEB N#Cc1cnc(Sc2nnc(C3CCCCC3)o2)c(Cl)c1 79353652 QRZNTUCXDFOZJW-UHFFFAOYSA-N 320.805 4.189 30 40 DIEB Cc1cc(N2CCCC2)ccc1/C=N\c1ccc(N(C)C)cc1 408962592 ZOAVIIVCEBTRTK-QNGOZBTKSA-N 307.441 4.412 30 40 DIEB C=C(Br)CN(C(=O)OC(C)(C)C)c1ccccc1 2362804630 BTORRQBWDCKASF-UHFFFAOYSA-N 312.207 4.337 30 40 DIEB CCCn1c(-c2ccc(Cl)cc2)cc(SC)c(C#N)c1=O 1388945 QBCXKSPDULHNJD-UHFFFAOYSA-N 318.829 4.172 30 40 DIEB Cc1ccccc1N/N=C/c1cc(Br)cc(C)c1O 5549141 BUYHVUCAUVSGJY-RQZCQDPDSA-N 319.202 4.218 30 40 DIEB N#CCC[C@H]1[C@H](C#N)[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl 102950574 OLOUVKVPMPHARG-NIUASQORSA-N 310.011 4.108 30 40 DIEB CCOc1ccc(Nc2oc(-c3ccc(F)cc3)nc2C#N)cc1 536181 WZMNJSZMXYSKFA-UHFFFAOYSA-N 323.327 4.495 30 40 DIEB C=C(C)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 5617705 FUDSITRLMXTELH-UHFFFAOYSA-N 315.438 4.075 30 40 DIEB N#Cc1ccc(COc2ccc(C(=O)c3ccccc3)cc2)cc1 6910227 NHKAYFXFHIDAIC-UHFFFAOYSA-N 313.356 4.368 30 40 DIEB Oc1ccc(Br)cc1/C=N/Cc1cccc(Cl)c1 57411916 BUEKRXQPFBDZFN-RQZCQDPDSA-N 324.605 4.427 30 40 DIEB C=CCN1C(=O)/C(=C\c2ccco2)S/C1=N\c1ccccc1 59426409 NHAPRJCKKDCRKI-WBZXNMJOSA-N 310.378 4.070 30 40 DIEB COc1ccc(Oc2ccc3[nH]c4c(c3c2)CCC/C4=N\O)cc1 100742203 JGDPUCPCZMQDGB-DYTRJAOYSA-N 322.364 4.483 30 40 DIEB biogenic O=[N+]([O-])c1ccccc1N/N=C\c1c(Cl)[nH]c2ccccc12 104191128 JPDFUQLGNIUXNO-MFOYZWKCSA-N 314.732 4.176 30 40 DIEB CC1(C)COc2ccc(C(=O)/C=C/c3cccs3)cc2OC1 225372326 NZSGACCJXGUPGH-VOTSOKGWSA-N 314.406 4.442 30 40 DIEB CCCCOc1ccc(C(=O)Nc2sccc2C#N)cc1 2642300 YNVRAXOJSMTOIX-UHFFFAOYSA-N 300.383 4.051 30 40 DIEB N#Cc1oc2ccccc2c1NC(=O)CSc1ccccc1 3527765 PDEFIQNTUGEYPQ-UHFFFAOYSA-N 308.362 4.035 30 40 DIEB C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1ccccc1 4527971 HDYWBJKAYZQZAG-KEBDBYFISA-N 308.410 4.016 30 40 DIEB Clc1nc2ccccc2cc1/C=N/Nc1nc2ccccc2[nH]1 5455782 WDHRQCWTBYKJOT-VXLYETTFSA-N 321.771 4.211 30 40 DIEB aggregator C=CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1 8073601 OHCFXTQYMXTBDV-UHFFFAOYSA-N 301.773 4.466 30 40 DIEB N#Cc1cccc(CSc2n[nH]c(/C=C/c3ccccc3)n2)c1 12835904 LYOGTFGPAFXOGI-MDZDMXLPSA-N 318.405 4.139 30 40 DIEB CCc1nc(N2CCCCC2)c(C#N)c2c1CSC(C)(C)C2 20841212 GGAFKLXWTMNWFY-UHFFFAOYSA-N 315.486 4.074 30 40 DIEB CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)O 30726317 VACHUYIREGFMSP-IAGOWNOFSA-N 316.482 4.274 30 40 DIEB biogenic,in-vitro N#Cc1cccc(NC(=O)N2CCCC[C@@H]2Cc2ccccc2)c1 58162636 HJZANNIHMQOTBA-LJQANCHMSA-N 319.408 4.187 30 40 DIEB N#Cc1cccc(CNCc2ccc(Oc3ccccc3)nc2)c1 71850999 OLJPLORBGWRSIA-UHFFFAOYSA-N 315.376 4.035 30 40 DIEB C#CCCCC(=O)N1Cc2ccccc2C[C@@H]1c1ccccc1 192358595 GODUFMRHOYPGQQ-HXUWFJFHSA-N 303.405 4.116 30 40 DIEB CCOc1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 244735 IZRVQFOOQDDRKB-LICLKQGHSA-N 304.733 4.398 30 40 DIEB N#Cc1c(Cl)nc(NN=C2CCCC2)c(Cl)c1Cl 520152 PMNXGUWLADTYEN-UHFFFAOYSA-N 303.580 4.255 30 40 DIEB C=CCn1c(CNc2ccc(Cl)c(Cl)c2)n[nH]c1=S 4619689 YCXBRJMDIZYMIY-UHFFFAOYSA-N 315.229 4.046 30 40 DIEB CCn1cc(/C=N/NCc2ccc(Cl)cc2)c2ccccc21 10118860 YTWWBNAZANQSSV-CIAFOILYSA-N 311.816 4.438 30 40 DIEB N#Cc1c2c(sc3ccccc32)c(=O)n2c1[nH]c1ccccc12 14249998 YIMPZPAFLYUVAH-UHFFFAOYSA-N 315.357 4.020 30 40 DIEB N#CCCN(CCC#N)c1ccc(/C=N\c2ccc(F)cc2)cc1 18010560 QAHQLQIMBCMWSR-HAHDFKILSA-N 320.371 4.210 30 40 DIEB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\C[C@H](O)OC1=O 34645557 DYYYQLXAGIXUGM-JHZATVQFSA-N 318.457 4.367 30 40 DIEB biogenic CC(C)[C@@H](NC(=O)CSCC#N)c1ccc(C(C)(C)C)cc1 40088105 NUTKMOOLHCUMRN-QGZVFWFLSA-N 318.486 4.054 30 40 DIEB COC(=O)c1cccc(N/C=C/C(=O)c2ccc(C(C)C)cc2)c1 51318653 HHOIBECNENACEZ-VAWYXSNFSA-N 323.392 4.405 30 40 DIEB CCOc1cc(/C=N\O)ccc1OCc1ccc(F)cc1Cl 216820821 QZXCKJRQBYSCCX-OCKHKDLRSA-N 323.751 4.265 30 40 DIEB C#CCOc1ccc(/C=N/c2cc(Cl)ccc2C)cc1OC 409199725 CYCQWBZTMQBIKJ-UDWIEESQSA-N 313.784 4.420 30 40 DIEB Cc1cc(C)nc(S/C=C/C(=O)c2ccc(Cl)cc2)n1 133880 LQMIJOAIHHBTIC-BQYQJAHWSA-N 304.802 4.236 30 40 DIEB C/C(=N\OC(=O)Nc1cccc(Cl)c1)C(=O)c1ccccc1 5370792 HBSPWLLQDXJHLJ-YBFXNURJSA-N 316.744 4.147 30 40 DIEB C/C(=N\O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 32936398 DQLMIBUUXHFRIE-KEBDBYFISA-N 312.756 4.047 30 40 DIEB CCCCCCCC[S@](=O)[C@H](C)Cc1ccc2c(c1)OCO2 43064898 ATTZFSUZZUNHBP-IVZQSRNASA-N 324.486 4.456 30 40 DIEB in-vitro C[C@H](CC#CCN1CCCC[C@@H]1c1cccnc1)OC(C)(C)C 55214652 UVYNJXMISCVARO-IEBWSBKVSA-N 314.473 4.206 30 40 DIEB C#CCCOc1ccc(CNc2cc(C(F)(F)F)ccn2)cc1 97095782 RGWFVVMFSDISBR-UHFFFAOYSA-N 320.314 4.115 30 40 DIEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccsc3)S2)cc1 408767463 XZYFLUFWLYQPSF-ZROIWOOFSA-N 314.435 4.202 30 40 DIEB O=C(O)c1ccc(/C=N/Nc2ccc(Cl)c(Cl)c2)cc1 5163099 PWYATSIZOKBRRL-CAOOACKPSA-N 309.152 4.138 30 40 DIEB C[C@H](C#N)Sc1nnc(-c2ccco2)n1C1CCCCC1 5866733 IDEBFVSBQJZSSA-LLVKDONJSA-N 302.403 4.047 30 40 DIEB COc1ccccc1/C=N/Nc1ccnc2cc(Cl)ccc12 6320174 AYXZGAJJBUIRIV-RGVLZGJSSA-N 311.772 4.343 30 40 DIEB CC/C(=C\C(=O)c1ccc(OC)cc1)Nc1ccccc1OC 59489060 AGRTXHIKOVCITL-FYWRMAATSA-N 311.381 4.293 30 40 DIEB CSc1cc(-c2ccc(Cl)cc2Cl)nc(O)c1C#N 68754798 ILVLJCGHSKGWIU-UHFFFAOYSA-N 311.193 4.355 30 40 DIEB CCCCCCCCCCNC(=S)N(CCC#N)CCC#N 100931344 MHUODAFADMLCTN-UHFFFAOYSA-N 322.522 4.131 30 40 DIEB FC(F)(F)c1cccc(N/N=C2\C(=S)Nc3ccccc32)c1 5776102 LRDFRRMXMKMSPZ-UHFFFAOYSA-N 321.327 4.275 30 40 DIEB Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2ccco2)S1 8277679 XYDXFJLYAHAFLG-MDWZMJQESA-N 318.785 4.133 30 40 DIEB N#C[C@@H](c1c(Cl)cccc1N1CCCCC1)N1CCCCC1 20413020 XLMFZWYBRJSRPJ-KRWDZBQOSA-N 317.864 4.381 30 40 DIEB O=C(/C=C/c1ccco1)Nc1cccc(C#Cc2cccs2)c1 24927490 BQJYJHZBAVZUEG-PKNBQFBNSA-N 319.385 4.393 30 40 DIEB N#C[C@@H](c1ccccc1)c1ccc(NC(=O)C2CC2)cc1Cl 89823141 TWLZBQJIKXNHCQ-INIZCTEOSA-N 310.784 4.344 30 40 DIEB N#Cc1ccsc1NC(=O)c1cc(Cl)sc1Cl 2692882 ABWYJPOCKZOGLD-UHFFFAOYSA-N 303.195 4.240 30 40 DIEB C[C@H](Sc1ccccc1Cl)C(=O)Nc1ccccc1C#N 3342273 RCJMYJIMMOPORD-NSHDSACASA-N 316.813 4.331 30 40 DIEB C=CCOc1ccccc1/C=C1\SC(=O)N(CCCC)C1=O 5552391 FYRHSBPQBMJAND-QINSGFPZSA-N 317.410 4.088 30 40 DIEB O=C1c2ccccc2SC[C@@]12O[C@H]2c1ccc(Cl)cc1 5663327 VYVHONMJLUAOAQ-JKSUJKDBSA-N 302.782 4.139 30 40 DIEB N#Cc1cccc(COc2cccc(NC(=O)C3CCCC3)c2)c1 32291941 YYCBAROLTXBBAS-UHFFFAOYSA-N 320.392 4.266 30 40 DIEB C#CCOc1ccc(CNc2cccc(Cl)c2C)cc1OC 409109289 BACATZBYPBCUBJ-UHFFFAOYSA-N 315.800 4.281 30 40 DIEB Cn1nc(C(F)(F)F)c(C#N)c1Sc1ccc(Cl)cc1 1388006 SYNXIXFIOFFOEL-UHFFFAOYSA-N 317.723 4.115 30 40 DIEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1c[nH]c2ccccc12 18996447 SIKRWMQLXWFFLY-MHWRWJLKSA-N 319.389 4.060 30 40 DIEB Cc1ccc(C(=O)O)cc1/N=C\c1cc([N+](=O)[O-])ccc1Cl 409105552 LAJJBQPAEYJOJY-IUXPMGMMSA-N 318.716 4.005 30 40 DIEB CC(C)c1nc(C#N)c(N/N=C/c2ccc(Cl)cc2Cl)o1 8782824 ZHVCWRTZFKVAQN-CNHKJKLMSA-N 323.183 4.422 30 40 DIEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(C)c(Cl)c2)c1O 16312696 PZDZZODIGNUDCJ-CAOOACKPSA-N 320.732 4.021 30 40 DIEB CCOc1ccc2ncc(C#N)c(NCc3ccccc3)c2c1 16841795 QBTFDZHIVYRGLX-UHFFFAOYSA-N 303.365 4.117 30 40 DIEB N#Cc1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1 51354212 CWIASTFAANLTMG-UHFFFAOYSA-N 305.259 4.221 30 40 DIEB CCCCCCCCCNC(=O)C(=O)Nc1ccccc1CC 105453508 XYHILKHEARGHRX-UHFFFAOYSA-N 318.461 4.054 30 40 DIEB CC(C)c1ccc(N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1 223741179 GEHBFZZGGBATFK-UHFFFAOYSA-N 313.788 4.232 30 40 DIEB Cc1cc(OCC(=O)n2cc(C#N)c3ccccc32)ccc1Cl 226362183 PQNBRDUTMLKDQK-UHFFFAOYSA-N 324.767 4.194 30 40 DIEB CCOc1ccc(Cl)cc1/C=N\OCc1ccccc1C#N 408596747 UBOMEGOITCOHNV-JAIQZWGSSA-N 314.772 4.161 30 40 DIEB N#Cc1cccc(C(=O)CCc2cccc(Br)c2)c1 2516700 AVSZFPRSDYJABE-UHFFFAOYSA-N 314.182 4.136 30 40 DIEB C#CCOc1ccc(/C=N/c2ccc(C)cc2C)cc1OCC 6960566 JRTMPNWCCYPRRX-KGENOOAVSA-N 307.393 4.465 30 40 DIEB Cc1cc(Sc2ccncc2)n2c(nc3ccccc32)c1C#N 89598895 VWZCWGHKRJRTLL-UHFFFAOYSA-N 316.389 4.214 30 40 DIEB N#Cc1c(-c2cccs2)cc2c(c1N)c(=O)oc1ccccc12 1036633 QEGDUBWDTAMVRY-UHFFFAOYSA-N 318.357 4.129 30 40 DIEB Cc1ccc([C@](C)(c2ccccc2)[C@@](C)(CC=O)CC(=O)O)cc1 1697520 FZEBISUMOGVKAS-SFTDATJTSA-N 324.420 4.371 30 40 DIEB CCN(CC)c1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1 11335857 MYVGHEGEQXNXAH-NTCAYCPXSA-N 307.393 4.061 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)/C(=C/O)C[C@@]43C)[C@@H]1CC[C@@H]2O 13408317 DKCLFTBKKHWBQS-MHNKZHIMSA-N 318.457 4.011 30 40 DIEB COc1ccc(/C=N\Nc2nc(-c3ccccc3)cs2)cc1 31854383 TVHIARIRJKWZOJ-WQRHYEAKSA-N 309.394 4.265 30 40 DIEB CCOC(=O)c1c(-c2ccccc2)oc2cc(C#N)c(C#N)cc12 36559095 YPAWRUUPUABATJ-UHFFFAOYSA-N 316.316 4.020 30 40 DIEB C=CCOc1ccc(C(=O)N2CCSc3ccccc32)cc1 41155186 MJLUVFGCEZJFFN-UHFFFAOYSA-N 311.406 4.004 30 40 DIEB CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1 50608718 UOWSZMCULVEDOC-UHFFFAOYSA-N 320.421 4.129 30 40 DIEB CSc1ccccc1/N=C/c1ccc(O[C@H](C)C(=O)O)cc1 59250217 PPJGJHYXGVHZAW-MBNTZHJCSA-N 315.394 4.011 30 40 DIEB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc(CC#N)cc1 222950085 QQJITJFIRRPLNN-GOSISDBHSA-N 322.408 4.166 30 40 DIEB COc1ccc([C@H]2CC=C(B3O[C@@H](C)C(C)(C)O3)CC2)cc1 585672801 DPNZVRSKBXXDHU-KBPBESRZSA-N 300.207 4.130 30 40 DIEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(C)s3)S2)cc1 14011359 LDWZDMHETMINHK-NTEUORMPSA-N 314.435 4.257 30 40 DIEB O=C(/C=C/c1c(F)cccc1F)c1nc2ccccc2s1 24656872 LBWPHDDCNRKCBD-CMDGGOBGSA-N 301.317 4.471 30 40 DIEB O=C1C=C/C(=N\Nc2ccc(C(F)(F)F)cc2)c2ccccc21 109665238 IPLPNUZCZDBLJC-PXLXIMEGSA-N 316.282 4.274 30 40 DIEB COc1ccc(-c2nc(Cl)c(C#N)cc2Br)cc1 169274732 OTEAVRZNECKSTC-UHFFFAOYSA-N 323.577 4.045 30 40 DIEB CC(C)N(CC#CC[C@](O)(c1ccccc1)C(C)(C)C)C(C)C 2269645 NPWLFLRPWYTRKE-NRFANRHFSA-N 315.501 4.433 30 40 DIEB Cc1ccc(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)o1 3252828 SPWXNQCECGAYPA-LICLKQGHSA-N 301.415 4.032 30 40 DIEB CCN(CC)c1ccc(/C=C2/COc3ccccc3C2=O)cc1 3582453 SYCKSWXQELZZOX-SSZFMOIBSA-N 307.393 4.192 30 40 DIEB N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCCC2 4313371 AXGJPFFADGJBAI-UHFFFAOYSA-N 314.385 4.280 30 40 DIEB C=CCN(C(=O)c1ccccn1)c1nc(-c2ccccc2)cs1 14723843 QLEZJRPFWLZGMH-UHFFFAOYSA-N 321.405 4.038 30 40 DIEB Cc1ccc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc1 36832196 YROBBOQNJRICFH-MDWZMJQESA-N 322.408 4.421 30 40 DIEB C#CCN(C(=O)c1cc(Cl)cc(Cl)c1)C1CCCCC1 60163680 SSAVUVGRIMAMQL-UHFFFAOYSA-N 310.224 4.402 30 40 DIEB CSc1nc2ccc(/N=C\c3ccccc3O)cc2s1 104213433 DIJLQVWCPJVXOU-SXGWCWSVSA-N 300.408 4.474 30 40 DIEB CCCCCCCCCNC(=O)C(=O)Nc1cc(C)ccc1C 105453468 RGLYJKVHSYYPKY-UHFFFAOYSA-N 318.461 4.109 30 40 DIEB CC(C)CCn1ncc(N/C(O)=N/[C@H]2CC=CCC2)c1C(C)C 331141011 XAUSIIYQMXHYHZ-HNNXBMFYSA-N 318.465 4.487 30 40 DIEB C#CCOc1c(Cl)cc(CNc2ccc(C)cc2)cc1OC 409118538 NZGOLWHCWDHENU-UHFFFAOYSA-N 315.800 4.281 30 40 DIEB Cc1ccc(-c2noc(SCC#Cc3ccccc3)n2)cc1 25185538 UOYLYLDNHIYTMR-UHFFFAOYSA-N 306.390 4.189 30 40 DIEB CN(C)/C=C/C=C1\CC(C(C)(C)C)C/C(=C\C=C\N(C)C)C1=O 39404806 UARQHGPYVQFKHZ-ULVYIGGFSA-N 316.489 4.015 30 40 DIEB CCOc1ccc([C@H]2CCCN2Cc2cc(C#N)ccc2F)cc1 57525140 QBKQKTVYCIRPFP-HXUWFJFHSA-N 324.399 4.433 30 40 DIEB Cc1ccc(-n2nc(C)c(/C=N\Nc3ccccc3)c2C)cc1 408995026 KUONZCLFVDZTQZ-MOSHPQCFSA-N 304.397 4.244 30 40 DIEB COc1ccc(-c2nc(C#N)c(NCc3ccc(C)cc3)o2)cc1 535997 KLAYLZRTNAHLOX-UHFFFAOYSA-N 319.364 4.142 30 40 DIEB CCOc1cccc(/C=N/c2cc(Cl)ccc2OC)c1O 5286878 SRDFIOYESMELMR-VCHYOVAHSA-N 305.761 4.204 30 40 DIEB Cc1ccc([C@H](OC(=O)c2ccc(C#N)cc2)C(F)(F)F)cc1 12925271 UVJKKDMSSQQGIE-HNNXBMFYSA-N 319.282 4.327 30 40 DIEB N#Cc1cccc(C(=O)N[C@H](c2cccs2)C2CCCC2)c1 31805619 VUVZZRXIDMHNLS-KRWDZBQOSA-N 310.422 4.281 30 40 DIEB CCOc1cccc(/C=N/Cc2cccc(C(F)(F)F)c2)c1O 44836102 OQBKGLIMDJIJBB-SRZZPIQSSA-N 323.314 4.429 30 40 DIEB N#CCCN(C(=O)c1ccc2[nH]c(=S)oc2c1)c1ccccc1 73284738 UAEYOGWRGQULNT-UHFFFAOYSA-N 323.377 4.051 30 40 DIEB Cc1ncc(CNc2ccccc2Oc2ncccc2C#N)s1 76061795 ATIUIQWDRKNXOL-UHFFFAOYSA-N 322.393 4.123 30 40 DIEB C=C(C)C(=O)Oc1ccc(/N=N\c2ccc(C)cc2)ccc1=O 100251301 MRYNEXGYUVXVKV-VXPUYCOJSA-N 308.337 4.252 30 40 DIEB COc1cccc(/C=N\c2ccc(N3CCCCC3)cc2)c1O 100933850 VWDHFJOIHWGBDH-ZHZULCJRSA-N 310.397 4.142 30 40 DIEB CCOc1ccc(/C=N/c2oc(C)c(C)c2C#N)cc1OCC 408918180 HGTULPHIQIBCFU-RGVLZGJSSA-N 312.369 4.316 30 40 DIEB C=CCOc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1 8041716 XSOIMGNQRSPHMQ-UHFFFAOYSA-N 311.381 4.291 30 40 DIEB N#CCCN1CCC(c2nc3cc(Cl)ccc3s2)CC1 25033317 PFJHUGNIUPRSIH-UHFFFAOYSA-N 305.834 4.043 30 40 DIEB C[C@H](NCc1ccc(N(C)CCC#N)cc1)c1ccc(F)cc1 25261517 ZFLPMDMOQYAXDI-HNNXBMFYSA-N 311.404 4.026 30 40 DIEB CCOc1cc(/C=C/C(=O)c2scnc2C)cc(Cl)c1O 40139859 HDLJBETZSRWSBF-SNAWJCMRSA-N 323.801 4.105 30 40 DIEB Cc1nc(N2CCc3cc(F)ccc3[C@H]2C)c(Cl)cc1C#N 589690231 QOHGXBFHTIJXGZ-LLVKDONJSA-N 315.779 4.178 30 40 DIEB CC(/C=C\C(=O)c1ccccc1)=C/C=N/N(C)c1ccccc1 5830621 FEUBCKZDHSELCC-BQCLOQKUSA-N 304.393 4.494 30 40 DIEB O=[N+]([O-])c1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1 9195805 NTVRAZTZLQANDP-CAOOACKPSA-N 324.167 4.025 30 40 DIEB C/C(=N/Nc1c(F)c(F)nc(F)c1F)c1cccc(Cl)c1 48236848 QFRNIYKVDLVPFS-IOXNKQMXSA-N 317.673 4.128 30 40 DIEB CC[C@H](C)C(=O)[C@@H](C#N)c1nc(-c2ccc(OC)cc2)cs1 58305044 MWSJJAFIJDZTQZ-SMDDNHRTSA-N 314.410 4.041 30 40 DIEB CCCCCCCC[P@@](=O)(CC(=O)OC)c1ccccc1 103259532 VYOXHJXYHQFSKK-OAQYLSRUSA-N 310.374 4.209 30 40 DIEB N#Cc1cc(N)c(Cc2ccccc2)n1Cc1ccc(Cl)cc1 225854427 OWLHNQNARZDVCQ-UHFFFAOYSA-N 321.811 4.234 30 40 DIEB CC(C)CCOc1ccc(C(=O)Nc2cccc(C#N)c2)cc1 8561113 UMAQHPQQACFLJX-UHFFFAOYSA-N 308.381 4.235 30 40 DIEB S=C(N/C(=N/c1ccccc1)c1ccccc1)N1CCCCC1 32501418 LBSSEQYKFIASGI-UHFFFAOYSA-N 323.465 4.125 30 40 DIEB CCCCOc1ccc(/C=N/c2c(C)n[nH]c2C)cc1OCC 101549685 FPVZZBUXRRIYRF-XDHOZWIPSA-N 315.417 4.355 30 40 DIEB CC(=O)N(C)c1ccc(/N=C/c2c(C)[nH]c3ccccc23)cc1 51081 MUXGAHGFEPUIDV-UDWIEESQSA-N 305.381 4.210 30 40 DIEB COc1ccccc1OCCCn1c(C)c(C#N)c2ccccc21 4093024 WHWQCSJKTKQOHR-UHFFFAOYSA-N 320.392 4.299 30 40 DIEB CC1(C)CC(=O)C(c2ccc([N+](=O)[O-])cc2)=C(O)c2ccccc21 5105018 VJMDDLDKWTWLFW-UHFFFAOYSA-N 323.348 4.272 30 40 DIEB C=CCOc1ccc(CNCc2ccc(C)cc2)cc1OCC 7538018 LCYJRPLAXAEIDU-UHFFFAOYSA-N 311.425 4.248 30 40 DIEB CCc1ccc(/C(C)=N/N=c2/[nH]c3ccccc3s2)s1 15584496 NLULGFZTWTWNGX-LICLKQGHSA-N 301.440 4.178 30 40 DIEB COc1cccc2cc([C@H](C)NCc3cccc(C#N)c3)oc12 28925953 QQASWBZQSFIPGB-ZDUSSCGKSA-N 306.365 4.164 30 40 DIEB N#Cc1cccc(C(=O)N(Cc2ccoc2)Cc2cccs2)c1 90612072 JOEWZZCPZOBVKH-UHFFFAOYSA-N 322.389 4.055 30 40 DIEB Cc1ccc(Cl)cc1N/N=C1\C(=O)Nc2ccc(Cl)cc21 223740849 NPEASYSPUMSLAR-UHFFFAOYSA-N 320.179 4.070 30 40 DIEB CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N=[N+]=[N-] 16942292 IYMJZWJDIDZUTN-UHFFFAOYSA-N 310.235 4.372 30 40 DIEB COc1ccccc1CNc1nc(-c2ccc(C#N)cc2)cs1 22459374 PSIDJMLSYFPREU-UHFFFAOYSA-N 321.405 4.302 30 40 DIEB CCOC(=O)[C@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)CC(C)C 100366671 KXRHQFNWRQVVOL-ZMXSRURLSA-N 306.446 4.163 30 40 DIEB FC(F)(F)CNc1ccc(OCC(F)(F)C(F)(F)F)cc1 103597894 SNLFPTLBWQAIRS-UHFFFAOYSA-N 323.183 4.237 30 40 DIEB CC1(C)[C@@H]2CC=C(/C=N\Nc3c(F)c(F)nc(F)c3F)[C@@H]1C2 105513890 DOVAPWKKNHJXIX-WRVMKUCGSA-N 313.298 4.028 30 40 DIEB CCCOc1c(Cl)cc(/C=C2\C(=O)ON=C2C)cc1Cl 409089594 NETGJFNRMFACAN-YHYXMXQVSA-N 314.168 4.098 30 40 DIEB Cc1ccc(Sc2ccc(C#N)cc2NC(=O)C2CC2)cc1 1383044 DBPCDIBEWSXYIP-UHFFFAOYSA-N 308.406 4.366 30 40 DIEB CCCN(CC#CC(O)(c1ccccc1)c1ccccc1)CCC 1829174 WHISERJJBCPWIR-UHFFFAOYSA-N 321.464 4.048 30 40 DIEB CCc1ccc(/C=N/Nc2ncnc3sc(C)c(C)c23)cc1 4680467 GYWMHAODJRPDHF-AWQFTUOYSA-N 310.426 4.317 30 40 DIEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Oc1ccc2ccccc2c1 13004959 WWQYJXSCWOWGGI-AWEZNQCLSA-N 317.344 4.084 30 40 DIEB C[C@H](NCc1cccc(C#N)c1)c1cccc(Br)c1 28925725 MBXGGAHSFBHWBV-LBPRGKRZSA-N 315.214 4.172 30 40 DIEB C=CCc1cc(C(=O)N(C)Cc2ccc(C)cc2)ccc1OC 30855732 DHCSSQZSKKPCGA-UHFFFAOYSA-N 309.409 4.004 30 40 DIEB COc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1O 40140025 GORGKHHROIDGAF-KRXBUXKQSA-N 322.282 4.316 30 40 DIEB Cc1cc(/N=C/c2cc(Br)ccc2O)ccc1F 44835880 LFHDESVHRJJVIC-CAOOACKPSA-N 308.150 4.353 30 40 DIEB Ic1ccc(/N=C\c2ccccc2)cc1 104069943 GHKQBRZHIADDSD-GDNBJRDFSA-N 307.134 4.042 30 40 DIEB C=CCOc1ccc(CNc2ccc(F)cc2)cc1OCC 409199654 PWXKCTYZTFQADQ-UHFFFAOYSA-N 301.361 4.401 30 40 DIEB N#Cc1c(NC(=O)[C@H]2C[C@H]2c2ccccc2)sc2c1CCCC2 2739868 WHYMBBSEBIMASI-GJZGRUSLSA-N 322.433 4.241 30 40 DIEB CC(C)(C)c1ccn2c(c1)c(C#N)c1nc3ccccc3nc12 4906051 LMSMXXMAPDLLIR-UHFFFAOYSA-N 300.365 4.205 30 40 DIEB O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCC/C1=C\c1ccco1 4954807 UODZVFWKPDUPIB-VDQVFBMKSA-N 309.321 4.408 30 40 DIEB CCCCOc1ccccc1/C=N/Nc1nc(C)c(C)s1 5410180 HISUDJYKRUWAAR-GZTJUZNOSA-N 303.431 4.385 30 40 DIEB S=C(N/N=C/c1ccc(Cl)c(Cl)c1)Nc1ccccc1 6896689 BRAXXKQWALMLSB-RQZCQDPDSA-N 324.236 4.314 30 40 DIEB CC/C(Cl)=N/OC(=O)Nc1sc2c(c1C#N)CCCC2 8445222 FJQYVRHLYYAXHX-BOPFTXTBSA-N 311.794 4.009 30 40 DIEB N#Cc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1 13141575 ALAACBJMZGEFKQ-MDZDMXLPSA-N 301.267 4.473 30 40 DIEB Cc1noc2c1[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 13691177 LVJDFDLQBCIAFA-OAHLLOKOSA-N 314.772 4.201 30 40 DIEB COc1ccc(C#N)cc1NC(=O)c1ccc(Cl)cc1Cl 58244314 RWHKPEJLSAAMSR-UHFFFAOYSA-N 321.163 4.126 30 40 DIEB ON=C1[C@@H]2CCC[C@@H]1[C@H](c1ccccc1)N[C@@H]2c1ccccc1 103543525 RIOCFBAWPXRPAZ-MKXGPGLRSA-N 306.409 4.319 30 40 DIEB O=[N+]([O-])c1ccc(OCc2cccc3ccccc23)c(/C=N\O)c1 216854123 IQVDHVIDURBOIB-ODLFYWEKSA-N 322.320 4.135 30 40 DIEB C=CCOc1cccc(NC(=S)Nc2ccc(F)cc2)c1 225459632 AIBPZFNJRPIFEL-UHFFFAOYSA-N 302.374 4.199 30 40 DIEB Cc1ccc(Cn2c(C#N)cc(N)c2Oc2cccc(C)c2)cc1 225880095 NLAPZDJONREVNP-UHFFFAOYSA-N 317.392 4.399 30 40 DIEB CC1(C)CC(=O)c2sc(NC(=O)c3ccccc3)c(C#N)c2C1 225636 CPCATSFZFZUPKM-UHFFFAOYSA-N 324.405 4.027 30 40 DIEB O=C(C[n+]1ccccc1)[C@H]1CCC[C@H]2C[C@H]3CCCC[C@H]3C[C@@H]21 5734400 BARBMKSLHDLAIV-DEPCRRQNSA-N 312.477 4.176 30 40 DIEB Cc1ccc(N[C@H](C#N)c2ccc(Br)cc2)cc1 6574022 NCLQFQUHSJZJGF-OAHLLOKOSA-N 301.187 4.434 30 40 DIEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=O)/C=C\c1ccccc1 36610871 SODPQZYHRWLODB-XDTMRHFQSA-N 314.425 4.273 30 40 DIEB C=CCN(Cc1ccc(OC)cc1)C(=O)Nc1ccc(F)cc1 48363908 SIYOISSLZKZNOL-UHFFFAOYSA-N 314.360 4.054 30 40 DIEB C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 51259825 LSOMKKIMDFLUGC-HNNXBMFYSA-N 319.408 4.391 30 40 DIEB N#C[C@@H](C(=O)C1(c2ccccc2)CCC1)c1nc2ccccc2o1 54734190 SYHZHXQUTULOGD-HNNXBMFYSA-N 316.360 4.126 30 40 DIEB CC1=CC(C)(C)N2C(=O)/C(=N\c3ccc(O)cc3)c3cccc1c32 101348783 UTGYZGNKOLFHAP-FXBPSFAMSA-N 318.376 4.055 30 40 DIEB C=CCOc1cccc(NC(=O)CCc2ccc(Cl)cc2)c1 225307551 TYLWQJBNDRHWIS-UHFFFAOYSA-N 315.800 4.476 30 40 DIEB CCOC(=O)c1cc(-c2ccccc2)sc1/N=C(\C)N(C)C 5871051 UZXNXZFRBMTIFS-LDADJPATSA-N 316.426 4.203 30 40 DIEB CC(C)(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1 22001144 ZXZYRZAWBXUYSH-UHFFFAOYSA-N 311.454 4.440 30 40 DIEB aggregator CCCCC(=O)[C@@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 58213725 DCPGSZOFXGCVBL-CQSZACIVSA-N 309.394 4.048 30 40 DIEB CC/N=C1\S/C(=C/c2ccc(C(C)C)cc2)C(=O)N1CC 109596703 DXKONQIKAJURGX-ODVGHASUSA-N 302.443 4.122 30 40 DIEB C=CCSc1ccccc1C(=O)NCCSC1CCCC1 222742394 HWJDKCXZTWBKGQ-UHFFFAOYSA-N 321.511 4.370 30 40 DIEB O=C1OC(c2cccc3ccccc23)=C/C1=N/Nc1ccccc1 408723974 BLFNCJCRPIBUJU-PYCFMQQDSA-N 314.344 4.206 30 40 DIEB N#Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 3371744 RSZHBMOXLHKBMG-UHFFFAOYSA-N 324.689 4.483 30 40 DIEB C=CCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O 4115437 RWZJMNXCCWGBGH-UHFFFAOYSA-N 306.437 4.035 30 40 DIEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3sccc3C)S2)cc1 7164978 WRZXLAVXPDNOJX-ZROIWOOFSA-N 314.435 4.257 30 40 DIEB N#Cc1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1 12804856 YLVJDSCKLGOVPU-UHFFFAOYSA-N 305.164 4.046 30 40 DIEB CC[C@H](C)c1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1 13548817 FVDIWTPNMYNBKW-HPAYWCODSA-N 314.341 4.270 30 40 DIEB Cc1ccc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cc1 40139503 QLDBMLRTPVCZCU-MDZDMXLPSA-N 306.390 4.410 30 40 DIEB CCOC(=O)c1cccc(N=Cc2c(O)ccc3ccccc23)c1 260840530 ARLOXIZLSGCIGG-UHFFFAOYSA-N 319.360 4.473 30 40 DIEB CCOc1ccc(C(=O)C[C@H](c2ccccc2)C(C#N)C#N)cc1 411843 PLZZABUVQARDLS-LJQANCHMSA-N 318.376 4.105 30 40 DIEB CCCCCCCCCNC(=O)c1ccc(NC(C)=O)cc1 3150937 GAHZSPQPSIBMKH-UHFFFAOYSA-N 304.434 4.125 30 40 DIEB C=CCNCc1cccc(OC)c1OCc1ccc(Cl)cc1 8495296 XFXWIKUDOLJITA-UHFFFAOYSA-N 317.816 4.203 30 40 DIEB C=CCSc1ncc(-c2ccc(Br)cc2)n1C 44085243 BDWXNKIXEPPRFM-UHFFFAOYSA-N 309.232 4.128 30 40 DIEB CC(C)Oc1ccc(/C=C2/CCc3cc(O)ccc3C2=O)cc1 96402689 KXXXERUSNFOLQT-WJDWOHSUSA-N 308.377 4.392 30 40 DIEB CCOC(=O)c1ccccc1/N=C\c1ccc2ccccc2c1O 100248453 MZGQMGTXDKZCTJ-BKUYFWCQSA-N 319.360 4.473 30 40 DIEB CC(C)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1 408911066 MSCQAGYLHZDPEY-WQRHYEAKSA-N 313.357 4.076 30 40 DIEB Cc1cccc(C)c1NC=C1C(=O)CC(c2ccccc2)CC1=O 179357 CGCGUWBLHYBFMZ-UHFFFAOYSA-N 319.404 4.315 30 40 DIEB Oc1ccc(/C=N/N=C2c3ccccc3Cc3ccccc32)cc1 500332 GDOBCONATYDXMI-HYARGMPZSA-N 312.372 4.168 30 40 DIEB C/C(=N/N=C(/C)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 4017234 SDNURKFOVFIYEM-BMJUYKDLSA-N 322.456 4.052 30 40 DIEB CCCCNc1nc(CCCC)c2c(c1C#N)CC(C)(C)OC2 13764528 WKCDMCNDAQUQPS-UHFFFAOYSA-N 315.461 4.359 30 40 DIEB C=CCn1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O 28232687 MLUPJTSGNNOKTL-UHFFFAOYSA-N 322.433 4.190 30 40 DIEB C=CCOc1ccc(NC(=O)C(C)(C)Cc2ccccc2)cc1 225942251 XPHNAPHXXRLOQM-UHFFFAOYSA-N 309.409 4.459 30 40 DIEB CC(=O)c1cccc(/N=C/c2cccn2-c2ccc(O)cc2)c1 409016901 LJXYFHJWXXPTCO-DEDYPNTBSA-N 304.349 4.136 30 40 DIEB C=C(C)COc1ccc2c(C)cc(=O)oc2c1OCC(=C)C 5547476 QAFISSZRHCHGGI-UHFFFAOYSA-N 300.354 4.011 30 40 DIEB CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccccc3)c2O)O1 5734356 UEXPKLJRGIWQBF-CSKARUKUSA-N 306.361 4.473 30 40 DIEB biogenic,in-vitro N#CCSc1ncc(-c2ccc(F)cc2)n1Cc1ccccc1 8136376 VMGWIVUIBBRSLA-UHFFFAOYSA-N 323.396 4.353 30 40 DIEB C[C@@H](Nc1cccc(F)c1C#N)c1ccc(NC(=O)C2CC2)cc1 45026802 XINDCAXENJZVLV-GFCCVEGCSA-N 323.371 4.219 30 40 DIEB C=CCN1C(=O)/C(=N\c2ccc(C)c(Cl)c2)c2ccccc21 100105792 SXSCIRJLXDNIRM-JZJYNLBNSA-N 310.784 4.302 30 40 DIEB CCCCc1ccc(NC(=O)CS/C(C(C)=O)=C(\C)O)cc1 101159629 BDEFNXZZHYNJBW-SFQUDFHCSA-N 321.442 4.079 30 40 DIEB C=C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118927644 OGEYIYINQNEDRP-TVWVXWENSA-N 316.485 4.227 30 40 DIEB CCc1ccc(O[C@H](CC)C(=O)Nc2ccc(CC#N)cc2)cc1 222877351 IUTMPHBFKLPXDJ-LJQANCHMSA-N 322.408 4.111 30 40 DIEB Cc1nn(CCC#N)c2nc3ccc(Cl)cc3c(Cl)c12 255189135 NYXGAEQHZUELCE-UHFFFAOYSA-N 305.168 4.113 30 40 DIEB Cc1ccc(/N=C\c2cccn2-c2ccccc2)cc1[N+](=O)[O-] 408857909 NNJWGOWTNYSBDS-UYRXBGFRSA-N 305.337 4.445 30 40 DIEB Fc1ccc(N/N=C/c2cccc(Br)c2)c(F)c1 4919838 OGWMZRCWCJWBLL-CAOOACKPSA-N 311.129 4.173 30 40 DIEB CC(=N/Nc1nc2ccccc2[nH]1)/N=N/c1ccc([N+](=O)[O-])cc1 30902193 MBWXHFUJCROUHL-MNJINHJASA-N 323.316 4.000 30 40 DIEB Cc1nnc(Nc2ccc(N3CCCCCC3)cc2)c(C#N)c1C 95349221 QFPKJSKPMVJDIF-UHFFFAOYSA-N 321.428 4.089 30 40 DIEB CCCCCCCCCNC(=O)c1c(OC)cccc1OC 97941803 SALXADBIVFXWRX-UHFFFAOYSA-N 307.434 4.184 30 40 DIEB Cc1ccc(Sc2c(N)cc(C#N)n2Cc2ccccc2)cc1 225888405 QCJQRZPFFHHQLV-UHFFFAOYSA-N 319.433 4.450 30 40 DIEB COc1cc(/C=N/c2ccc(Cl)cc2)ccc1OC(C)=O 62353 CNCZVLRKWFASCA-VCHYOVAHSA-N 303.745 4.025 30 40 DIEB COc1ccc(/C=N/N=C/c2c(O)ccc3ccccc23)cc1 2250459 VDNHCZWTCMFPMX-ZIOPAAQOSA-N 304.349 4.007 30 40 DIEB C[C@H]1CCc2sc(NC(=O)c3cccs3)c(C#N)c2C1 4070085 YCRGJRWTSQUMEC-VIFPVBQESA-N 302.424 4.058 30 40 DIEB C(=N/Nc1ccccc1)\c1c(-c2ccccc2)nc2ccccn12 5072600 KYJWVHZJHXYUBF-RCCKNPSSSA-N 312.376 4.447 30 40 DIEB CC(C)c1ccc(-c2cc3c(nn2)CC(C)(C)C/C3=N\O)cc1 5189831 GXTTWAWBIUNGER-RELWKKBWSA-N 309.413 4.418 30 40 DIEB C=C(Cl)CSc1nnc(NCCc2ccccc2)s1 21739845 XORSFDHATDRGRI-UHFFFAOYSA-N 311.863 4.037 30 40 DIEB CCCCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1 33668171 OJHANRKEDGWWOK-AQTBWJFISA-N 313.357 4.220 30 40 DIEB CN/C(=N\c1ccc(F)cc1F)c1cccc(C(F)(F)F)c1 49772137 RJUKCQSGYMLLLN-UHFFFAOYSA-N 314.257 4.281 30 40 DIEB COc1ccc([C@@H]2CC/C(=C\NNc3ccccc3)C(=O)C2)cc1 112257221 ZMBKTAXFGMIMBR-WECAROLCSA-N 322.408 4.032 30 40 DIEB C=CCc1cc(C(=O)N[C@@H](C)c2ccc(CC)cc2)ccc1OC 224708253 COTPYUSBEMJWBJ-HNNXBMFYSA-N 323.436 4.477 30 40 DIEB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(CC#N)cc2)c(C)c1 225475698 MWPHRBSHZBZLSC-OAHLLOKOSA-N 323.465 4.417 30 40 DIEB C=CCOc1ccc(C(=O)NCc2cc(CC)ccc2CC)cc1 225876720 NJEUVPLHMFLMDC-UHFFFAOYSA-N 323.436 4.306 30 40 DIEB COC1=C(c2ccc(C(C)(C)C)cc2)C(=O)c2ccccc2C1=O 520155 NEKDIAUDGPLXHQ-UHFFFAOYSA-N 320.388 4.421 30 40 DIEB C[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccccc3)c2C#N)C1 1959691 PMBUEFZELJVWLC-FROQITRMSA-N 322.433 4.396 30 40 DIEB C=CCOc1ccc(/C=C2\CCc3cc(OC)ccc3C2=O)cc1 4709568 WFHWCVRLVQRMNJ-GHRIWEEISA-N 320.388 4.473 30 40 DIEB COc1ccc(-n2c(S[C@@H](C)C#N)nc3ccccc32)cc1 6507960 DDKGYJAXEVCRQY-LBPRGKRZSA-N 309.394 4.038 30 40 DIEB N#Cc1cccc(COC(=O)CCCc2c[nH]c3ccccc23)c1 21941541 PSQPGIJGSKXZEN-UHFFFAOYSA-N 318.376 4.106 30 40 DIEB C=CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2CCC 217764579 JLEDXIMWGQFQFU-UHFFFAOYSA-N 301.386 4.101 30 40 DIEB C=CCN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 224668682 CEAXWAWCFNMNOR-UHFFFAOYSA-N 321.829 4.030 30 40 DIEB CCOC(=O)c1ccc(/N=C\c2c(C)n(C)c3ccccc23)cc1 408847155 PMOAWBDUHKPUNI-BKUYFWCQSA-N 320.392 4.414 30 40 DIEB CCc1ccc(/N=C/c2ccc(N3CCOCC3)cc2C)cc1 409105190 JRZFMOKRQXRAIB-RCCKNPSSSA-N 308.425 4.145 30 40 DIEB N#Cc1cc(C(=O)N2CC3(CCCCC3)[C@H]2c2ccccc2)c[nH]1 579087604 ZPSBTIVDCZFFLH-GOSISDBHSA-N 319.408 4.034 30 40 DIEB CCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1 89137 GQHLCWOKBXGFQQ-UHFFFAOYSA-N 300.361 4.143 30 40 DIEB CC[P@+](CCC(=O)O)(Cc1cccc(C)c1)c1ccccc1 5339957 OOJQNNQFYXHBRO-QFIPXVFZSA-O 315.373 4.333 30 40 DIEB C[C@@H](Nc1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 7223740 AALTZZQSBOTEST-CQSZACIVSA-N 315.376 4.151 30 40 DIEB C=CCn1c(COc2ccccc2C)nnc1SCC(=C)C 27579050 QLCOFOXWALJYNW-UHFFFAOYSA-N 315.442 4.020 30 40 DIEB CC(C)C1=CC2=C[C@@H](O)[C@@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O 33833944 QEAIMIKGLGBTSA-LXGCGDOSSA-N 316.441 4.097 30 40 DIEB CN(Cc1ccc(C#N)cc1)Cc1ccccc1C(F)(F)F 43647376 VAXMNIRULNVNJM-UHFFFAOYSA-N 304.315 4.209 30 40 DIEB CCOc1ccc([C@@H]2CCCN2Cc2cc(C#N)ccc2F)cc1 57525135 QBKQKTVYCIRPFP-FQEVSTJZSA-N 324.399 4.433 30 40 DIEB C=CCOC(=O)c1ccc(OCc2ccccc2F)c(Cl)c1 216813527 LUOPNWMXJBYJPF-UHFFFAOYSA-N 320.747 4.401 30 40 DIEB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C#N)C1 142834 RIGGRQYIZBMZCO-SNVBAGLBSA-N 314.385 4.136 30 40 DIEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C(Br)=C2Br 4266982 RISAXLJIPFJKRX-KBUNVGBDSA-N 322.040 4.013 30 40 DIEB C=CCN(CC=C)C(=S)Nc1ccc(Cl)cc1Cl 6261999 FCIHKHOMNHAPRP-UHFFFAOYSA-N 301.242 4.364 30 40 DIEB CC(C)c1ccc2c(c1)/C(=N/Nc1cccc(Cl)c1)C(=O)N2 9750602 GCKUDLIDUITYEG-UHFFFAOYSA-N 313.788 4.232 30 40 DIEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Oc1ccc2ccccc2c1 13004958 WWQYJXSCWOWGGI-CQSZACIVSA-N 317.344 4.084 30 40 DIEB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC(=O)O[C@@H]1O 14486841 KJUPGEKTXQYTSU-MMLWSDKNSA-N 316.441 4.143 30 40 DIEB biogenic COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)cc1 18222327 VDQZUUNCNZNELZ-FMIVXFBMSA-N 318.376 4.030 30 40 DIEB CCOC(=O)c1ccccc1/N=C/c1ccc2ccccc2c1O 32101608 MZGQMGTXDKZCTJ-FYJGNVAPSA-N 319.360 4.473 30 40 DIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccc(C)cc1 408708155 VIKTVSRDDXLFLG-UHFFFAOYSA-N 318.461 4.190 30 40 DIEB COc1ccc(/N=C\c2cccn2-c2ccc(OC)cc2)cc1 408850864 SMUVMUSSSCOLBU-ZHZULCJRSA-N 306.365 4.245 30 40 DIEB Cc1cc(/C=C/C(=O)c2ccc3c(c2)OCCCO3)cc(C)c1O 7717239 BMAJLFJQIYZPBD-GQCTYLIASA-N 324.376 4.066 30 40 DIEB N#Cc1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1 12534417 OVXVCSNMBKOXBX-UHFFFAOYSA-N 314.270 4.264 30 40 DIEB O=C1N/C(=N/c2cccc(Cl)c2)S/C1=C\c1ccsc1 15015820 IODVKPAEAMILQX-SDQBBNPISA-N 320.826 4.293 30 40 DIEB O=C(O)c1ccccc1/C=C1/Cc2ccc3c(c2C1=O)CCCC3 16958765 WDMAPQIACQSCRU-WJDWOHSUSA-N 318.372 4.086 30 40 DIEB O=C(/C=C/c1csnn1)c1ccc(Cl)c(Cl)c1Cl 32925460 IBDBQDJJGCCNCI-DAFODLJHSA-N 319.600 4.394 30 40 DIEB C=CCOc1cccc(NC(=O)c2ccc(OC)c(Cl)c2)c1 225062288 DPXTULCFBSCTTK-UHFFFAOYSA-N 317.772 4.166 30 40 DIEB COC(=O)c1cc(Cl)ccc1C(=O)/C=C/c1ccccc1 575361798 MGUOLLIZPMQPHF-JXMROGBWSA-N 300.741 4.023 30 40 DIEB O=C(O)c1cccc(N/N=C/c2ccc(-c3ccccc3)cc2)c1 5416121 DHWZXCBSGHBBHU-KGENOOAVSA-N 316.360 4.498 30 40 DIEB Cc1ccc(-c2noc(SCc3ccccc3C#N)n2)cc1 7604788 PTGKXUOMMRTFQH-UHFFFAOYSA-N 307.378 4.209 30 40 DIEB Cc1[nH]c2ccccc2c1/C=N/Nc1ccc2ccccc2n1 20985965 BLYXWYLEWCZPAN-UDWIEESQSA-N 300.365 4.471 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C/O)C2=O 118926562 LIURKLQQPKKGSQ-HJMYBSDQSA-N 318.457 4.011 30 40 DIEB O=[N+]([O-])c1cccc(CO/N=C/c2cccc(C(F)(F)F)c2)c1 408591191 IYVROVCYMMFBIQ-DJKKODMXSA-N 324.258 4.164 30 40 DIEB C[C@H](Sc1ccccc1Cl)C(=O)Nc1cccc(C#N)c1 6351835 VDEOKXSLFYFVCM-NSHDSACASA-N 316.813 4.331 30 40 DIEB N#Cc1cccc(COc2ccc(C(=O)c3ccccc3)cc2)c1 6909892 SEGJNZKVUBIPGW-UHFFFAOYSA-N 313.356 4.368 30 40 DIEB CCOc1ccc(/C=C2\Sc3ccccc3C2=O)cc1OC 12412024 HDXGFKNZRHVTQR-BOPFTXTBSA-N 312.390 4.423 30 40 DIEB Cc1ccc(COc2nc(C)c3c(c2C#N)CC(C)(C)OC3)cc1 13690671 SUNTVYBBDOFPIV-UHFFFAOYSA-N 322.408 4.000 30 40 DIEB C/C(=N\Nc1ccc(Cl)nn1)c1ccc(Cl)cc1Cl 20757139 CSNCMHAOCAGPTM-FRKPEAEDSA-N 315.591 4.273 30 40 DIEB COc1ccc(OC)c(N/C=C/C(=O)c2ccc(C)c(C)c2)c1 44843897 BWMXIAUKHDYPKZ-MDZDMXLPSA-N 311.381 4.129 30 40 DIEB C=C(C)COc1cccc(C(=O)N[C@H](C)c2ccc(C)cc2)c1 219789665 BFDWTOBXOQJWDD-MRXNPFEDSA-N 309.409 4.441 30 40 DIEB CC[C@H]1CCc2c(sc(NC(=O)C3CCCC3)c2C#N)C1 2747205 GKGDVTKDJUFNGN-NSHDSACASA-N 302.443 4.263 30 40 DIEB COc1ccc(C(C)(C)C)cc1NC(=O)C1(C#N)CCCC1 7334480 MCMBGPRIKJFHBD-UHFFFAOYSA-N 300.402 4.015 30 40 DIEB C=CCNC(=O)c1cc2sc(Nc3ccccc3)nc2s1 10165647 AURQVZCOBVMYCI-UHFFFAOYSA-N 315.423 4.017 30 40 DIEB CCCCOc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1 2201418 BPQRTDMRBHFENK-NBVRZTHBSA-N 321.376 4.210 30 40 DIEB Fc1ccc2c(c1)/C(=N/Nc1nc3ccccc3[nH]1)CCS2 6954046 KSKYHUONEAPCKQ-UDWIEESQSA-N 312.373 4.014 30 40 DIEB N#CCc1cn(-c2ccc(Br)cc2)c2ccccc12 95915798 QHDXBPFFYBWPBD-UHFFFAOYSA-N 311.182 4.459 30 40 DIEB C=C(Br)CCc1ccc(Br)cc1F 952958832 VENDQBJNPALFPZ-UHFFFAOYSA-N 307.988 4.429 30 40 DIEB COc1cc(/C=N/c2ccc(OC(F)(F)F)cc2)ccc1O 250826 PSNBNALQSPRGPO-DJKKODMXSA-N 311.259 4.050 30 40 DIEB N#C/C(=N/Nc1ccccc1)c1nc(-c2ccccc2)cs1 4712315 SIEFDCVDNKRXFY-QNGOZBTKSA-N 304.378 4.150 30 40 DIEB CCOc1ccc(/N=C/c2ccc(O)c(Br)c2)cc1 6962448 XLVQOYJRHMKEIR-LICLKQGHSA-N 320.186 4.304 30 40 DIEB O=C(/C(=N\OCc1ccccc1)c1ccccc1)c1ccccc1 16891035 STPVFPULFIBVFB-XDOYNYLZSA-N 315.372 4.490 30 40 DIEB Cc1sc(NC(=O)CCCc2cccs2)c(C#N)c1C 32986029 CCEMNCJLUUHDFB-UHFFFAOYSA-N 304.440 4.260 30 40 DIEB CCCCCCCc1nnc(NC(=O)c2ccccc2)s1 100542660 QDBYUAWYZICQEP-UHFFFAOYSA-N 303.431 4.303 30 40 DIEB C=C1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CC[C@@H]2C[C@H]1O 118933747 CSAYBUZKHPFVBW-GDZCPINPSA-N 318.501 4.307 30 40 DIEB C=CCSc1ccccc1C(=O)N1CCc2ccccc2C1 219798482 QEHBXAQMQCOLDQ-UHFFFAOYSA-N 309.434 4.163 30 40 DIEB C=CCc1cc(CO)cc(OCC)c1OCc1ccc(F)cc1 409112941 HEEMFTIWRZSVQE-UHFFFAOYSA-N 316.372 4.024 30 40 DIEB COc1cc(C#N)ccc1OC(=O)c1cc2ccccc2s1 18698917 UJKXVGJJTJJHID-UHFFFAOYSA-N 309.346 4.001 30 40 DIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1cccc(C(F)(F)F)c1 20754397 HQYVEULYNMQLNP-VXLYETTFSA-N 323.274 4.450 30 40 DIEB O=C(/C=C/c1ccc(Br)cc1O)c1ccccc1 95116818 QMNSCJZLRCTKLZ-VQHVLOKHSA-N 303.155 4.051 30 40 DIEB Cc1ccc(C(=O)/C=C/S/C(=N/C#N)SC(C)C)cc1 100662112 OWFPWAQTUMWUGO-BFRXKNJOSA-N 304.440 4.403 30 40 DIEB C=CCOc1ccc(NC(=O)Cc2ccc(Cl)cc2F)cc1 223619960 XAGRORLMYDOYPJ-UHFFFAOYSA-N 319.763 4.225 30 40 DIEB C=CCOc1cccc(NC(=S)NCc2cccc(C)c2)c1 225428103 KDRLKYHGISTFGT-UHFFFAOYSA-N 312.438 4.046 30 40 DIEB N#Cc1ccc(C(=O)CCc2cccc(Br)c2)cc1 2516701 XZTIYPZOWJPDEF-UHFFFAOYSA-N 314.182 4.136 30 40 DIEB CN(C)/N=C(\Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2555877 RUFMKOCSXHUAHN-OCKHKDLRSA-N 318.648 4.186 30 40 DIEB Cc1cccc(-c2nnc(SCc3ccccc3C#N)o2)c1 7006378 HMAMPEDRYLCDGY-UHFFFAOYSA-N 307.378 4.209 30 40 DIEB CC1=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2CC1=O 118929807 GYBGISLVORKLBN-HNFSSWLOSA-N 302.458 4.125 30 40 DIEB COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 4070316 DDKSEIMPHBCIKS-NYYWCZLTSA-N 317.182 4.354 30 40 DIEB biogenic COc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])c2ccccc12 4178103 AGOQJPJYSRMKRI-XDHOZWIPSA-N 321.336 4.203 30 40 DIEB N#CCc1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1 5280807 MWICKFOMSAXLHM-UHFFFAOYSA-N 316.813 4.137 30 40 DIEB C=CCNc1nc(-c2ccc(Br)cc2)c(C)s1 7843322 YBPTZYATNMWATR-UHFFFAOYSA-N 309.232 4.479 30 40 DIEB Cc1cc(/C=N/c2cccnc2)c(C)n1-c1cccc([N+](=O)[O-])c1 100116871 NZJXAAYZQGAGIN-RGVLZGJSSA-N 320.352 4.148 30 40 DIEB CCCCCCCC(=O)Nc1cccc(-c2nncn2CC)c1 102993724 JUVFNEQIVTUODO-UHFFFAOYSA-N 314.433 4.264 30 40 DIEB C=C(C)CSc1nc2ccccc2c(=O)n1-c1ccccc1C 2357872 KFZPQPIRFNBHOQ-UHFFFAOYSA-N 322.433 4.362 30 40 DIEB N#Cc1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 341685 AWEKRYYGOSYRNX-UHFFFAOYSA-N 312.372 4.329 30 40 DIEB C=CCn1c(C)c(C(=O)OCC)c2cc(O)c3ccccc3c21 506493 AXFOJWBKABUPDM-UHFFFAOYSA-N 309.365 4.171 30 40 DIEB C=C[C@]1(C)C=C2[C@@H](O)C[C@@H]3C(C)(C)CCC[C@]3(CO)[C@H]2CC1 5734539 LLFMTZAPZGDWMG-GCLMUHHRSA-N 304.474 4.085 30 40 DIEB CC(C)Oc1ccc(C(=O)/C=C/Nc2ccc(N(C)C)cc2)cc1 6564028 DYHIUNJBCOSVKK-BUHFOSPRSA-N 324.424 4.348 30 40 DIEB CC(C)c1ccc([C@H](C)Nc2ncc([N+](=O)[O-])cc2C#N)cc1 32860106 HGYQHIULOWEMRG-LBPRGKRZSA-N 310.357 4.158 30 40 DIEB Cc1ccc(C(=O)O)cc1/N=C/c1cccn1-c1ccccc1 59679000 ITJYQKJTQQHMBW-DEDYPNTBSA-N 304.349 4.235 30 40 DIEB C[C@H](c1nc2ccccc2s1)N(C)Cc1ccc(C#N)cc1 65514117 ABUSSGSPYFQGAA-CYBMUJFWSA-N 307.422 4.361 30 40 DIEB Oc1ccccc1/C=N/c1ccc2c(c1)ncn2-c1ccccc1 255258 CEAQZOYTWCXLLI-FYJGNVAPSA-N 313.360 4.482 30 40 DIEB CC[C@H]1CCc2c(sc(NC(=O)Cc3ccccc3)c2C#N)C1 997594 HGGATGZIGMNTHH-ZDUSSCGKSA-N 324.449 4.316 30 40 DIEB N#Cc1ccc(COC(=O)C2(c3cccc(F)c3)CCCC2)cc1 3268402 KJGGEBYMINBHGG-UHFFFAOYSA-N 323.367 4.253 30 40 DIEB C#CCOc1c(Cl)cc(/C=N/c2ccc(C)cc2)cc1OC 8371759 GBIHMESJXFZSIG-UDWIEESQSA-N 313.784 4.420 30 40 DIEB CN(Cc1ccccc1)c1oc(/C=C/c2cccs2)nc1C#N 8374976 JIGOBVWUXZWHEH-MDZDMXLPSA-N 321.405 4.415 30 40 DIEB C=CCN(C(=O)c1csc(-c2ccccn2)n1)c1ccccc1 58265121 UPAIWNIMFCLARA-UHFFFAOYSA-N 321.405 4.038 30 40 DIEB C[C@H](C(=O)[C@@H](C#N)c1ccccn1)c1c(Cl)cccc1Cl 71892390 WMKQLFZFCXZRIP-QWRGUYRKSA-N 319.191 4.368 30 40 DIEB C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccncc1 409052067 HZCMMSKRJOXXGZ-UDWIEESQSA-N 308.410 4.350 30 40 DIEB CO/N=C(/CSc1ccc(C)cc1)c1ccc(OC)cc1 1382783 IEHSOKPODJUUCM-ZCXUNETKSA-N 301.411 4.146 30 40 DIEB O=[N+]([O-])c1ccc(NN=C2CCCCCCC2)c([N+](=O)[O-])c1 4128388 RQTIVFNKGYWHSM-UHFFFAOYSA-N 306.322 4.015 30 40 DIEB CCNc1ccccc(C(=O)/C=C/c2ccc(Cl)cc2)c1=O 4667368 VNDIZLLTCNWEGA-FMIVXFBMSA-N 313.784 4.028 30 40 DIEB N#Cc1cccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1 6342018 IDUVMGBCALRSRY-UHFFFAOYSA-N 323.352 4.073 30 40 DIEB CCCCCN1CCc2c(C)c(C#N)c3nc4ccccc4n3c21 7348646 LHDOANIEHUTNOH-UHFFFAOYSA-N 318.424 4.220 30 40 DIEB C=CCNCc1ccc(OCc2cccc(Cl)c2)c(OC)c1 8471896 DNEVJJPONZQBAI-UHFFFAOYSA-N 317.816 4.203 30 40 DIEB CC(C)Oc1ccccc1/C=N/NCc1ccc(Cl)cc1 10118985 FUOABKMDMKFYFS-UDWIEESQSA-N 302.805 4.251 30 40 DIEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cccc(F)c3)S2)cc1 16661705 UIMDFKNBCMIBJZ-GDNBJRDFSA-N 312.369 4.026 30 40 DIEB C/C(=N/Nc1ccc(Cl)nn1)c1ccc(Cl)cc1Cl 48234653 CSNCMHAOCAGPTM-APSNUPSMSA-N 315.591 4.273 30 40 DIEB Cc1ccc(Cl)cc1NC(=O)Cn1cc(C#N)c2ccccc21 51319066 KRNZTXVDHXOCED-UHFFFAOYSA-N 323.783 4.114 30 40 DIEB CN(Cc1cccc(C#N)c1)Cc1ccc(Cl)c2cccnc12 52580238 SEDOICOAIPYHHZ-UHFFFAOYSA-N 321.811 4.392 30 40 DIEB FC(F)(F)C1(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F 95793142 TXGPGHBYAPBDAG-UHFFFAOYSA-N 300.042 4.017 30 40 DIEB CC/C(Cl)=N\OC(=O)Nc1sc2c(c1C#N)CCCC2 97944338 FJQYVRHLYYAXHX-GZTJUZNOSA-N 311.794 4.009 30 40 DIEB Cc1ccc([C@H]2C[C@H](C)CCN2C(=O)c2ccc(C#N)s2)o1 331658488 RYJIAZJXCPXPBR-BXUZGUMPSA-N 314.410 4.135 30 40 DIEB N#Cc1cc(Oc2ccc3ccccc3c2)c([N+](=O)[O-])cc1C#N 578741 NMPLBJYCUJBKGU-UHFFFAOYSA-N 315.288 4.284 30 40 DIEB C(=N/N=C/c1ccco1)\c1ccc(OCc2ccccc2)cc1 1709359 HDIVFVPKKNQJMH-KVVJQUGZSA-N 304.349 4.312 30 40 DIEB Cc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)N1CCC2CC1 4049916 PVOHVYVPLDLUJZ-UHFFFAOYSA-N 309.800 4.280 30 40 DIEB N=C1S/C(=C\c2ccc(Cl)cc2)C(=O)[C@@H]1c1nccs1 107595147 QYGHHOGJFUFDOL-YHXJBOQGSA-N 320.826 4.214 30 40 DIEB N#Cc1c[nH]c(C(=O)N2CC3(CCCCC3)[C@@H]2c2ccccc2)c1 583916497 DZUYORKWIDWJAM-SFHVURJKSA-N 319.408 4.034 30 40 DIEB N#C[C@@]12CC=C(c3ccccc3)N=C1NC(c1ccccc1)=CC2 1645286 CJIVDAHLJKTXME-UHFFFAOYSA-N 311.388 4.374 30 40 DIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1 4964544 YIOGTIWUEFPJFG-VCHYOVAHSA-N 321.283 4.032 30 40 DIEB O=C(O)c1ccc(N/N=C/c2ccc(Cl)c(Cl)c2)cc1 5862537 LQWVEFYYJOGWRW-CAOOACKPSA-N 309.152 4.138 30 40 DIEB C=CCc1cc(C(=O)Nc2cccc(Cl)c2)ccc1OC 14396925 TWYOEFXYAGHUQI-UHFFFAOYSA-N 301.773 4.329 30 40 DIEB C=C[C@](C)(CCCC(C)(C)O)C[C@@H](O)COCc1ccccc1 22005333 DTOYIIPWMBSADM-UYAOXDASSA-N 320.473 4.088 30 40 DIEB N#Cc1cccc(C(=O)N[C@@H](c2cccs2)C2CCCC2)c1 31805622 VUVZZRXIDMHNLS-QGZVFWFLSA-N 310.422 4.281 30 40 DIEB C[C@@H]1CCCN(c2oc([C@@H]3C[C@@H]3c3ccccc3)nc2C#N)C1 96346430 AEMSKRBPUUATEC-FVQBIDKESA-N 307.397 4.054 30 40 DIEB N#Cc1cc(C(F)(F)F)c(Br)cc1C(F)(F)F 514260929 HOVNHDZWPLIPGW-UHFFFAOYSA-N 318.014 4.358 30 40 DIEB CCCOc1ccc(/C=N/NCc2ccccc2Cl)cc1 8811806 WKCQDZHOSQXEJI-XDHOZWIPSA-N 302.805 4.253 30 40 DIEB Cc1c(CN[C@@H](C)c2ccc3ccccc3c2)cc(C#N)n1C 9910048 CBJIBQQHFWLZSD-AWEZNQCLSA-N 303.409 4.209 30 40 DIEB CCCc1ccc(S(=O)(=O)NN=C2CCCCCCC2)cc1 17056234 RDDHDCXNENXKGW-UHFFFAOYSA-N 322.474 4.018 30 40 DIEB Cc1cccc(Cl)c1NC(=O)Cn1cc(C#N)c2ccccc21 51319148 WVPQFZIYFHKNCH-UHFFFAOYSA-N 323.783 4.114 30 40 DIEB N#Cc1ccc(NC(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1 95980383 ASMUUVDSBGVARE-UHFFFAOYSA-N 322.151 4.215 30 40 DIEB COc1cc(OC)c(/N=C\c2ccc(N(C)C)cc2)cc1Cl 104226359 LBSQQPVAXQQQKI-ODLFYWEKSA-N 318.804 4.174 30 40 DIEB C[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H]1C2=CC[C@]2(C)[C@H]1CC[C@@]2(C)O 263611117 WUWUSCYXVYUKNZ-ZKFYLNTHSA-N 314.469 4.435 30 40 DIEB CCc1c(C)sc(NC(=O)c2cccc(Cl)c2)c1C#N 2741938 QUABQASZBSNTPC-UHFFFAOYSA-N 304.802 4.396 30 40 DIEB CCc1c(C)sc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1C#N 2757122 FYIUEZVHDICZCH-HUUCEWRRSA-N 310.422 4.233 30 40 DIEB C[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)c2ccccc2S1 12998120 UNHXTXMUEGXEIP-CYBMUJFWSA-N 308.406 4.089 30 40 DIEB C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)/C(=C\CO)CC[C@H]12 263601267 KXVALZPKSDUKFU-ZODPFXIJSA-N 312.453 4.357 30 40 DIEB C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@@H]2[C@@](C)(CO)CCC[C@@]12C 4942615 IERFAZQCIAZODG-UTBUEMAESA-N 306.490 4.475 30 40 DIEB Cc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)o1 6450049 DSXZNTYAXPJLAW-NGYBGAFCSA-N 303.671 4.101 30 40 DIEB COc1cc(/C=N/c2c(C)cc(C)cc2C)ccc1OC(C)=O 13114209 HGZXGDSKGKMBAZ-RGVLZGJSSA-N 311.381 4.296 30 40 DIEB COc1ccc(/C=C\C(=O)c2ccc3ccccc3c2O)cc1 33248683 FCQCOOZSDMTDDH-JYRVWZFOSA-N 304.345 4.450 30 40 DIEB biogenic c1ccc([C@H]2C/C(=N/Nc3ccccn3)c3ccccc3O2)cc1 33369772 JDVKJLLKYVJLTM-YQPBSLOJSA-N 315.376 4.422 30 40 DIEB CCC[C@H]1N=C(SC)N(c2ccccc2)C(C)=C1C(C)=O 33624558 JTQNJKZOUGBJBW-OAHLLOKOSA-N 302.443 4.257 30 40 DIEB Cc1oc2cc(C#N)c(C#N)cc2c1C(=O)c1ccc(Cl)cc1 36559092 NYNJYLVSILSMGG-UHFFFAOYSA-N 320.735 4.369 30 40 DIEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3C(=C)C[C@@]21CC 96030444 GCKFUYQCUCGESZ-GVUKCBQMSA-N 324.464 4.049 30 40 DIEB world Oc1ccccc1/C=N/c1ccc(OC(F)(F)C(F)F)cc1 283672 SIQPSCBYYXYOIC-AWQFTUOYSA-N 313.250 4.380 30 40 DIEB CC(C)C1=CC2=CC(=O)[C@@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O 1711821 FNNZMRSRVYUVQT-UYAOXDASSA-N 314.425 4.305 30 40 DIEB biogenic,in-vitro CC1=CC(=O)C(C(C)C)=C/C1=N\C(=O)c1ccc(Cl)cc1 16779813 AOWCAEORCCAKMM-XDJHFCHBSA-N 301.773 4.033 30 40 DIEB Cc1ccc(CN(C)[C@@H](C)/C(O)=N/Cc2cccs2)cc1 82049971 FDODPNZHWAJIJR-AWEZNQCLSA-N 302.443 4.034 30 40 DIEB Cc1cccc(Oc2c(N)cc(C#N)n2Cc2ccccc2C)c1 225880045 QZZCSQMIUNSBFJ-UHFFFAOYSA-N 317.392 4.399 30 40 DIEB Cc1ccc(CNc2oc(-c3cccc(C)c3)nc2C#N)cc1 536217 NBVQCCBHRTVZMR-UHFFFAOYSA-N 303.365 4.442 30 40 DIEB COc1cccc(/C=C\C(=O)c2ccc(Cl)cc2)c1OC 5159577 IKWVCXXTVVJGAS-FLIBITNWSA-N 302.757 4.253 30 40 DIEB O=C1/C(=C/c2ccccc2[N+](=O)[O-])c2cccc3cccc1c23 6829287 NUYWEZWTHHKJOO-LFIBNONCSA-N 301.301 4.485 30 40 DIEB Cc1n[nH]c2c1C1=C(C(=O)CC(C)(C)C1)[C@H](c1ccccc1)N2 16265977 HPGMGOJUDBGPOW-KRWDZBQOSA-N 307.397 4.028 30 40 DIEB Cc1cccc(Cl)c1N/C=C/C(=O)c1ccc2c(c1)OCO2 44842754 QRBRFVQQVBNEGK-BQYQJAHWSA-N 315.756 4.186 30 40 DIEB C[C@@H]1CCC[C@@H](C)N1C/C(O)=N/c1nc2ccccc2s1 50097578 PIUABQJWXQXZJJ-VXGBXAGGSA-N 303.431 4.147 30 40 DIEB N#Cc1cccc(NC(=S)Nc2ccccc2C(F)(F)F)c1 59112217 XWXHUQXVIHWBBG-UHFFFAOYSA-N 321.327 4.386 30 40 DIEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N(Cc1ccccc1)Cc1ccccc1 100971169 KQJQNSLESJCQQO-AEZFILCFSA-N 320.436 4.318 30 40 DIEB C=CCOC(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1 226235591 RSBBLUSUWMQUHF-UHFFFAOYSA-N 312.756 4.226 30 40 DIEB C#CCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O 299817358 YNUPBNFKEDXDHP-LQWMCKPYSA-N 316.441 4.411 30 40 DIEB in-vitro O=C(ON=C1c2ccccc2-c2ccccc21)c1ccc(F)cc1 342452 PCKFWIDVLHENBU-UHFFFAOYSA-N 317.319 4.416 30 40 DIEB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1C 2766839 HNSVTGNIHXIPAA-ZIAGYGMSSA-N 320.318 4.032 30 40 DIEB COc1cc([N+](=O)[O-])cc(/C=N/c2cc(Cl)ccc2C)c1O 3068824 ZLFAOXXLKCXFFX-CAOOACKPSA-N 320.732 4.021 30 40 DIEB CSc1ccc(NC(=O)c2cccc(Cl)c2)cc1C#N 3104721 BROSGYNXBZFNKW-UHFFFAOYSA-N 302.786 4.186 30 40 DIEB C/C(=N\OCCOc1ccccc1)[C@H]1C[C@H]1c1ccc(F)cc1 12350928 HPJNVMVOTIKLBE-ZIPUBWIGSA-N 313.372 4.401 30 40 DIEB C=CCSc1nc2ccccc2n1C(=O)Cc1ccccc1 13633282 JKYOOKLORQIXGM-UHFFFAOYSA-N 308.406 4.197 30 40 DIEB C=CCOC(=O)/C=C/c1ccc(OCc2ccccc2F)cc1 216886117 MLFRXJNLMXJICS-FMIVXFBMSA-N 312.340 4.147 30 40 DIEB COC(=O)c1ccccc1/N=C\c1cccn1-c1ccccc1 408850512 BEWFMNJYSFTZGM-ZHZULCJRSA-N 304.349 4.015 30 40 DIEB C(=N\N=C\c1ccco1)\c1ccc(OCc2ccccc2)cc1 5030371 HDIVFVPKKNQJMH-IWXNDQKYSA-N 304.349 4.312 30 40 DIEB C=CCNc1nc(C(=O)O[C@H](C)c2ccccc2Cl)cs1 7814584 RCLZVDUUZKZEGW-SNVBAGLBSA-N 322.817 4.312 30 40 DIEB C/C(=N\N=C(\S)Nc1c(C)cccc1C)c1ccc(O)cc1 13597885 MNRKMNLKMNYVRO-CPNJWEJPSA-N 313.426 4.131 30 40 DIEB N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1SC2 17173028 DSEPHKVDMALQNQ-UHFFFAOYSA-N 322.414 4.248 30 40 DIEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC/C2=N\O 118927714 SGALQGQEDXLRTC-UOGZUCDBSA-N 305.462 4.220 30 40 DIEB CCCCCc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1 225854409 VXQTUIPBRKHSQC-UHFFFAOYSA-N 301.821 4.376 30 40 DIEB CN(C)c1ccc(-n2cccc2/C=N/c2cccc(F)c2)cc1 408857103 MZRXTYIFDWQOES-KGENOOAVSA-N 307.372 4.433 30 40 DIEB CC(C)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1083806312 HSZKPRFVEWXLMA-UHFFFAOYSA-N 306.168 4.270 30 40 DIEB O=C1CCCC2=C1[C@H](c1ccccc1)n1c(nc3ccccc31)N2 536873 JEOHNQZNTWELTO-IBGZPJMESA-N 315.376 4.058 30 40 DIEB COc1cc(O)ccc1/C=N/c1nc(-c2ccccc2)cs1 1063800 GOWUXGPZKWAJTB-VCHYOVAHSA-N 310.378 4.275 30 40 DIEB COC(=O)c1ccc(/C=C/C(=O)c2cccc(Cl)c2)cc1 13137533 ODNZUGRWCUVYKF-JXMROGBWSA-N 300.741 4.023 30 40 DIEB Cc1nc2ccccn2c1/C=N/C1(c2ccc(Cl)cc2)CC1 13536041 IFYCJUIWQCEGCA-UDWIEESQSA-N 309.800 4.404 30 40 DIEB CC(C)(C)c1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1 49911328 QXQANAQGTDFAGP-UHFFFAOYSA-N 302.377 4.499 30 40 DIEB C[C@H](/N=C(\O)[C@@H](C#N)C(=O)/C=C/c1ccccc1)c1ccccc1 58186546 NDSQVRUYYIQDCW-IXUWUVECSA-N 318.376 4.126 30 40 DIEB N#Cc1ccc(NCc2coc(-c3ccccc3)n2)c(Cl)c1 534402260 PDAUODFSZLTBPL-UHFFFAOYSA-N 309.756 4.479 30 40 DIEB FC(F)(F)c1cccc(NC(=S)N/N=C/c2ccccc2)c1 6514347 PWPJQGSQMYXZBN-VXLYETTFSA-N 323.343 4.026 30 40 DIEB CCC/C=C(\C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC 17951672 XLEDIUKLRZIKQG-BQBRZILWSA-N 306.322 4.037 30 40 DIEB CC(=O)Nc1ccc(N=Cc2ccc3ccccc3c2O)cc1 260840541 BCODDLVNFWRPHK-UHFFFAOYSA-N 304.349 4.254 30 40 DIEB O=C(/C=C/c1ccccc1)c1ccc(OCCN2CCCC2)cc1 575359053 NUKVRALRHDHREM-MDWZMJQESA-N 321.420 4.057 30 40 DIEB CCCCCCCCCC(=O)N[C@H](C)[C@H](O)c1ccccc1 1567952 BRCZCDQNJZAAGC-APWZRJJASA-N 305.462 4.365 30 40 DIEB C[C@@H]1CCc2sc(NC(=O)C3CCCCC3)c(C#N)c2C1 2769219 USSUNOPKLXMHMS-LLVKDONJSA-N 302.443 4.263 30 40 DIEB CCOc1cc(C=O)cc(Cl)c1OCc1cccc(C#N)c1 15423250 NUZYYVQXJNIKBQ-UHFFFAOYSA-N 315.756 4.002 30 40 DIEB C/C(Nc1ccc2c(C)cc(=O)oc2c1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 100750775 YASKTEISDAHBCW-LLQVOFOBSA-N 323.392 4.032 30 40 DIEB biogenic O/N=C/c1c(SCc2cccc(Cl)c2)nc2sccn12 100913711 CVYKMOAWMRJRJB-VIZOYTHASA-N 323.830 4.150 30 40 DIEB N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccc([N+](=O)[O-])cc1 100914380 AEVRSXAVFKVMKK-UDWIEESQSA-N 317.304 4.477 30 40 DIEB O=C(/C=C(\O)C(F)(F)F)c1ccc(OCc2ccccc2)cc1 103560353 AMPMCCBIQDKOQE-YBEGLDIGSA-N 322.282 4.453 30 40 DIEB C=CCOC(=O)c1cc(-n2cccc2)ccc1N1CCCC[C@H]1C 226278647 RJXGQNOADPTXRZ-MRXNPFEDSA-N 324.424 4.199 30 40 DIEB C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 257345701 GTGHOZSZMIUVEG-GAQVFZABSA-N 314.469 4.291 30 40 DIEB N#C[C@H](c1ccc(O)cc1)c1ncc(C(F)(F)F)cc1Cl 1401613 UKPOEKIFKHNIOV-LLVKDONJSA-N 312.678 4.115 30 40 DIEB Cc1ccc(S(=O)(=O)O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 4954260 XVOCEKOSQBFFHW-OIISXLGYSA-N 310.459 4.161 30 40 DIEB ClC(=C\c1ccccc1)/C=N/Nc1nncc2ccccc12 7986178 ABAOZLQICKICFL-AZFHKVEGSA-N 308.772 4.307 30 40 DIEB Cc1[nH]c(SCc2ccc(C#N)cc2)nc1Cc1ccccc1 7987936 OFDMCTZRKWYTNU-UHFFFAOYSA-N 319.433 4.473 30 40 DIEB C=CCC1(CC=C)CCN1C(=O)c1c(C)oc2ccc(O)cc12 12325715 PUFFAXDHGZQJEC-UHFFFAOYSA-N 311.381 4.184 30 40 DIEB N#Cc1cccc(/C=C(\Cl)c2nc(-c3ccsc3)no2)c1 13004636 FYBWVAWMNNZPKI-QPEQYQDCSA-N 313.769 4.407 30 40 DIEB C=CCc1cc(C(=O)NCCCc2ccc(C)cc2)ccc1OC 13673566 DKFGPMLAOKUIRA-UHFFFAOYSA-N 323.436 4.095 30 40 DIEB C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc(C(F)(F)F)cc1 29245504 FDBHZYFNPDLKNG-NSHDSACASA-N 318.298 4.068 30 40 DIEB O=[N+]([O-])c1cccc(/C=N/c2cccc(Cl)c2Cl)c1O 59976 KJNAQGYFBYXTDC-FRKPEAEDSA-N 311.124 4.358 30 40 DIEB C=CC[C@@]1(O)C[C@@H](c2ccco2)N[C@@H](c2ccco2)[C@@H]1CCC 5216270 HAJGRIJELRSGMX-ILRDRHFLSA-N 315.413 4.372 30 40 DIEB N#Cc1ccc(NCc2ccc(-c3ccc(Cl)cc3)o2)nc1 12757699 WMONBSBLORUDSM-UHFFFAOYSA-N 309.756 4.479 30 40 DIEB C=CC[C@]1(O)C[C@H](c2ccco2)N[C@@H](c2ccco2)[C@H]1CCC 13110721 HAJGRIJELRSGMX-RGCFKVTRSA-N 315.413 4.372 30 40 DIEB CCc1nc(NC2CCCCC2)c(C#N)c2c1COC(C)(C)C2 20790048 WZVYKSULRNVZPV-UHFFFAOYSA-N 313.445 4.112 30 40 DIEB C/C=C(C)\C=N/Nc1nnc(N/N=C/C(C)=C\C)c2ccccc12 31669987 VTZJNVBINZKWIB-QCBVQWNJSA-N 322.416 4.358 30 40 DIEB C=C[C@@](C)(O)C[C@@H](O)/C=C(\C)C[C@@H](O)/C=C(\C)CCC=C(C)C 34425320 ORFNMFQBYRQSRP-AKYFYYPCSA-N 322.489 4.064 30 40 DIEB biogenic,in-vitro C[C@H](c1ccc2ccccc2c1)N(C(=O)CSCC#N)C1CC1 56379639 ZMJDKYOZITWFBF-CQSZACIVSA-N 324.449 4.149 30 40 DIEB CC(C)C[C@@H](OC(=O)c1cccc(CC#N)c1)c1ccccn1 84509969 LQKUXTNTSXJZTO-GOSISDBHSA-N 308.381 4.092 30 40 DIEB O=C1/C(=N\Nc2ccccc2)c2ccccc2N1c1ccccc1 100327211 YBWRVOVXPSDIKY-QOCHGBHMSA-N 313.360 4.181 30 40 DIEB CCOc1cc(/C=N\O)cc(Cl)c1OCc1ccc(F)cc1 103845010 DMUMXRBDOZXNGT-OCKHKDLRSA-N 323.751 4.265 30 40 DIEB C=CCOC(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1 216798319 VBDMUFBHOJISOE-UHFFFAOYSA-N 320.747 4.401 30 40 DIEB C=CCCc1ccccc1NC(=O)N1Cc2cccc(OC)c2C1 585123644 UCCLPLICCREUOR-UHFFFAOYSA-N 322.408 4.362 30 40 DIEB CCC(=O)Oc1ccccc1/C=N/c1cnc2ccccc2c1 4357180 KNDREMQJISDTKK-UDWIEESQSA-N 304.349 4.301 30 40 DIEB COc1cccc(/C=N/c2ccc(C)cc2Br)c1O 5288180 KWCZPQIPJMVSTQ-RQZCQDPDSA-N 320.186 4.222 30 40 DIEB N#Cc1ccc(CSC2=Nc3ccccc3[C@H]3CC=NN23)cc1 6085739 TXFHROWNKVRUGO-QGZVFWFLSA-N 318.405 4.225 30 40 DIEB O=C(/C=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccc2ccccc2c1 34858924 ASEBQZFNNDSPAL-WEVVVXLNSA-N 319.316 4.350 30 40 DIEB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(CC#N)cc1 38771232 JZOKEZGRFLUCPK-GOSISDBHSA-N 322.408 4.166 30 40 DIEB C=CCCC(=O)N1CCS[C@H](c2ccccc2Cl)CC1 206992066 OMSPMYPYOBDZDD-HNNXBMFYSA-N 309.862 4.313 30 40 DIEB COc1ccccc1/C=C/C(=O)c1ccc2ccccc2c1O 4689218 WOZXYMSMGOPKHW-ACCUITESSA-N 304.345 4.450 30 40 DIEB CC1=C2CC[C@@]3(C)C[C@@H]4OC(C)(C)O[C@@H]4C[C@@H]3[C@@H]2CCC1=O 4831152 FKWFYNPPMCRLHM-QZIVSUOLSA-N 304.430 4.012 30 40 DIEB C=C(C)[C@H]1CC=C(C)[C@](O)([C@]2(O)C[C@H](C(=C)C)CC=C2C)C1 5757649 WPQAOGZTDKTBHI-YRPNKDGESA-N 302.458 4.313 30 40 DIEB C=CCc1cccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12 6917821 DFLPBEWQFUXKQB-UHFFFAOYSA-N 302.333 4.065 30 40 DIEB O=C(/C=C/c1ccc(Br)cc1)c1ccccc1F 7741034 YSCUFIRWCPPZKO-JXMROGBWSA-N 305.146 4.484 30 40 DIEB C=C(C)COc1cccc(C(=O)Nc2cc(C)ccc2OC)c1 8570588 GTIPTWZTSACXOB-UHFFFAOYSA-N 311.381 4.211 30 40 DIEB COc1ccc([C@@H]2CCCN2Cc2ccc(C#N)cc2F)cc1 12760962 NHPPSBGBJIELBJ-IBGZPJMESA-N 310.372 4.043 30 40 DIEB CC[C@H](C)Oc1ccc(NC(=O)C2(C)CCCC2)c(C#N)c1 225788281 KVMVQWPCTYYMQE-ZDUSSCGKSA-N 300.402 4.254 30 40 DIEB C#CCOc1c(Cl)cc(CNc2ccc(F)cc2)cc1OC 409198369 DZFXOICCXNUSGI-UHFFFAOYSA-N 319.763 4.112 30 40 DIEB N#Cc1nc(-c2ccccc2Cl)oc1NCc1ccccc1 528942 UTBDPNQSXMVVIL-UHFFFAOYSA-N 309.756 4.479 30 40 DIEB COc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=S)[nH]2)c1 1386159 HQZPTASFIVNKPV-UHFFFAOYSA-N 310.300 4.310 30 40 DIEB CCCC/N=C1\S/C(=C/c2ccco2)C(=O)N1CCCC 5552204 BBWJGGGYHAYHNA-JVCJPLAKSA-N 306.431 4.152 30 40 DIEB C/C(=N\NC(=S)NC(C)C)c1ccc(C2CCCCC2)cc1 5868015 OZLBETBOIJOXPV-XSFVSMFZSA-N 317.502 4.331 30 40 DIEB COc1ccc(-n2cc(-c3ccc(Cl)cc3)c(C#N)c2N)cc1 15108240 QPUMUNBGECKLPT-UHFFFAOYSA-N 323.783 4.260 30 40 DIEB Cc1sc(NC(=O)Nc2ccc(F)cc2F)c(C#N)c1C 32611051 STWVKZDLXLUJFK-UHFFFAOYSA-N 307.325 4.159 30 40 DIEB Cc1nc(-c2ccccc2)sc1C(=O)/C=C/Nc1cccnc1 100109180 QWDZDHNXMFKHNK-PKNBQFBNSA-N 321.405 4.322 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C/C(=N/O)CC[C@]34C)[C@@H]1CC[C@H]2O 118914009 VHLNMRCAXRWHOK-ZJGDBDKNSA-N 305.462 4.220 30 40 DIEB biogenic,in-vitro Cc1ccc(/N=C/c2cccn2-c2ccc(C(=O)O)cc2)cc1 409236595 SEIAROBGZAJKMZ-DEDYPNTBSA-N 304.349 4.235 30 40 DIEB CCc1ccccc1NC1=C(Cl)C(=O)c2ccccc2C1=O 1613759 MKESTAOBWPXLTD-UHFFFAOYSA-N 311.768 4.191 30 40 DIEB N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(O)[nH]c1=S 3407827 FQHZLWYXTKXQRM-UHFFFAOYSA-N 311.391 4.112 30 40 DIEB CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1cccc(C)c1 12462772 WREBXHGPZUZKIX-BOPFTXTBSA-N 309.390 4.178 30 40 DIEB C[C@@H](Nc1oc(COc2ccccc2)nc1C#N)c1ccccc1 351831 JNULZYUDIDVSFT-CQSZACIVSA-N 319.364 4.298 30 40 DIEB C=C(C)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 818794 URSQXUYSSYFXGV-UHFFFAOYSA-N 322.433 4.113 30 40 DIEB Cc1ccccc1/C=N\n1c(C2CCCCC2)n[nH]c1=S 1300321 LASITQBYGMVJNV-BOPFTXTBSA-N 300.431 4.179 30 40 DIEB C=CCSc1nc(-c2ccccc2)nc(-c2ccccc2O)n1 5377492 GJAJUDMWQPWQFC-UHFFFAOYSA-N 321.405 4.189 30 40 DIEB C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccc2ccccc2c1 6151834 SZHROCXMAAUUPL-CQSZACIVSA-N 300.361 4.202 30 40 DIEB N#Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1 6553540 JPVUSGUPZGHWAQ-UHFFFAOYSA-N 316.813 4.333 30 40 DIEB C[C@H]1[C@H](C)CCC[C@H]1n1c(N)c(C#N)c2nc3ccccc3nc21 248177370 ZRVKUHPGRYCBQJ-BFQNTYOBSA-N 319.412 4.036 30 40 DIEB OC(=Nc1ccc(OCC(F)(F)F)c(Cl)c1)[C@@H]1CCCO1 330033046 VUAIHIIQLBPAIW-NSHDSACASA-N 323.698 4.048 30 40 DIEB O=C1C(Cl)=C(Cl)C(Cl)=C(Cl)C1(Cl)Cl 2566239 BBLJNWQYENOWPH-UHFFFAOYSA-N 300.783 4.121 30 40 DIEB in-vitro COc1cc(C#N)ccc1OCc1ccc(Cl)cc1Cl 6181380 OTTAXELCGQCERE-UHFFFAOYSA-N 308.164 4.453 30 40 DIEB C#CCOc1ccc(/C=N/c2ccccc2)cc1Br 6295406 XNRQQRBMOSTXAU-LDADJPATSA-N 314.182 4.212 30 40 DIEB O=C(/C=C\c1ccco1)c1ccc(NC(=O)c2ccco2)cc1 13124257 BEZQTLICSGQQAI-KTKRTIGZSA-N 307.305 4.021 30 40 DIEB CC(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2CCC3)cc1 16575955 VGSMNAWHEMYWQN-UHFFFAOYSA-N 301.393 4.291 30 40 DIEB COc1ccc(C(=O)/C=C/Nc2ccccc2Cl)cc1OC 44975026 HUHVDWUMBKPEHQ-MDZDMXLPSA-N 317.772 4.166 30 40 DIEB N#Cc1cc(N)c(Oc2cccc(Cl)c2)n1Cc1ccccc1 225881818 IEXOZLWXHXMPSM-UHFFFAOYSA-N 323.783 4.436 30 40 DIEB COc1ccc(/C=C/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 409065990 VKXKSHFSMMQQRL-QFPUGKHMSA-N 321.302 4.220 30 40 DIEB COc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(SC)cc1 66146 KPNKLBXMURHFHC-MHWRWJLKSA-N 302.355 4.076 30 40 DIEB C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1C 2379772 IDGPQMVIEZTKQS-MBPVOVBZSA-N 307.437 4.406 30 40 DIEB N#Cc1ccc(CSc2nnc(-c3ccccc3F)o2)cc1 3341501 FFKSVFOYGRJSDI-UHFFFAOYSA-N 311.341 4.040 30 40 DIEB CC1=C(C)C[C@@H]2C(=O)C(c3cccc(Cl)c3)=CC(=O)[C@H]2C1 4537864 JZAZCZFLFMTXQT-HOTGVXAUSA-N 300.785 4.238 30 40 DIEB C=CCn1c(-c2cc3c(s2)CC[C@@H](CC)C3)n[nH]c1=S 6603563 DPLPWLUXCYLNCG-SNVBAGLBSA-N 305.472 4.370 30 40 DIEB C=CCSc1ccccc1NS(=O)(=O)c1ccc(C)cc1 7709646 UZBRWFFZJRIGPP-UHFFFAOYSA-N 319.451 4.074 30 40 DIEB COC(=O)c1ccccc1/N=C/c1ccc(N2CCCC2)c(C)c1 59104581 HKJAOSUEKDALAI-KGENOOAVSA-N 322.408 4.132 30 40 DIEB CC[C@H](C)C[C@](C)(O)C#Cc1ccccc1OC(F)(F)F 95633905 PBSCRXSHMFUQOC-SWLSCSKDSA-N 300.320 4.124 30 40 DIEB CC1(C)COc2ccc(C(=O)/C=C/c3ccccc3)cc2OC1 225372278 KYCOYIKFXOKIMQ-CSKARUKUSA-N 308.377 4.380 30 40 DIEB Oc1ccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)cc1 408722714 MQONPBZRUMJQSQ-YBFXNURJSA-N 306.390 4.365 30 40 DIEB COc1ccc(Cl)cc1N/C=C/C(=O)c1ccc(F)cc1 409062584 XCBFNLJNVRRHRQ-CMDGGOBGSA-N 305.736 4.296 30 40 DIEB CC(C)Cc1ccc([C@H](C)CC2=CC[C@H](CN(C)C)C2=O)cc1 1618761 JDHYMWAEZLVCTP-OXQOHEQNSA-N 313.485 4.456 30 40 DIEB Cc1sc(NC(=O)c2cccc(OC(F)F)c2)c(C#N)c1C 14109630 KYCQSUYDZITLGU-UHFFFAOYSA-N 322.336 4.090 30 40 DIEB N#CCCCN1CCC(c2nc3cc(Cl)ccc3s2)CC1 58407519 UAXWTMMWPMSYBJ-UHFFFAOYSA-N 319.861 4.433 30 40 DIEB CCCCCCCCCNC(=O)C(=O)Nc1cccc(C)c1C 409259728 DKCSJXHPSHJYPF-UHFFFAOYSA-N 318.461 4.109 30 40 DIEB C=C(Br)CCc1cc(F)ccc1Br 953063147 FKWZUJYKMMEOBK-UHFFFAOYSA-N 307.988 4.429 30 40 DIEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)cc1 3900558 BAVRWDCSJSFVNJ-LDADJPATSA-N 307.309 4.301 30 40 DIEB CC(=O)Nc1ccc(/C=N/Nc2ccc(Cl)c(Cl)c2)cc1 5163093 RCGMTUVWEJDYHO-GIJQJNRQSA-N 322.195 4.398 30 40 DIEB CC(C)=NNc1nc2ccc(-c3nc4ncccc4o3)cc2s1 40542423 RFMLHINAGFYQCP-UHFFFAOYSA-N 323.381 4.307 30 40 DIEB C=CCOc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1 225307522 LEXRJXGZZNHYIU-UHFFFAOYSA-N 315.800 4.476 30 40 DIEB Cc1cccc(Cc2c(N)cc(C#N)n2Cc2ccccc2F)c1 225854728 QSVXSOKSTMMRNY-UHFFFAOYSA-N 319.383 4.029 30 40 DIEB COc1cc2c(cc1/C=N/c1ccc(C(C)(C)C)cc1)OCO2 409106009 KJZDVVXKRDUCEC-RGVLZGJSSA-N 311.381 4.472 30 40 DIEB C#CCOc1ccc(CNc2ccccc2)cc1Br 409110652 FRVTYYIXEWZYHH-UHFFFAOYSA-N 316.198 4.073 30 40 DIEB C=C(C)C[C@@H](C)C(=O)Nc1cnn(-c2ccccc2)c1C(F)F 585090731 BGGOMMURXMMKKS-GFCCVEGCSA-N 319.355 4.351 30 40 DIEB CC1(C)C2=C(/C=N/c3ccccc3)C[C@H](O)CN2c2ccccc21 2138214 GMZNFWJACWWJFX-KOWBDXASSA-N 318.420 4.205 30 40 DIEB biogenic Cc1sc(NC(=O)c2ccc3ncsc3c2)c(C#N)c1C 4570319 XDWXEBZDTOUXFO-UHFFFAOYSA-N 313.407 4.099 30 40 DIEB Cc1[nH]c(-c2ccccc2)nc1C(=O)/C=C/c1ccc(C#N)cc1 48276016 QRRSOJKZAJAOAI-VAWYXSNFSA-N 313.360 4.153 30 40 DIEB Cc1ccccc1[C@@H](C)NC(=S)Nc1ccc(CC#N)cc1 225753015 CZJAYJAIAJZDKA-CQSZACIVSA-N 309.438 4.109 30 40 DIEB C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)CCC[C@@]21C 1601013 IERFAZQCIAZODG-SWBPCFCJSA-N 306.490 4.475 30 40 DIEB biogenic C=CCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@@H]12 8622667 DGQZPNNDBCCCRJ-KDJJVYBXSA-N 312.453 4.468 30 40 DIEB C=CCc1cccc(OC)c1OCCCCN1CCCCC1 8749831 RHUGVMLCEDRQOO-UHFFFAOYSA-N 303.446 4.069 30 40 DIEB Cc1cc2c(s1)Nc1ccccc1N/C2=N\C(=O)c1ccco1 71279185 OSFCWDLPFWLHOZ-UHFFFAOYSA-N 323.377 4.406 30 40 DIEB C[C@]12C=CC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118912515 WMAZMNFANLKALZ-HLXURNFRSA-N 300.442 4.045 30 40 DIEB N#Cc1ccc(OCCCCCOc2ccc(C#N)cc2)cc1 1593364 DHTURPCVCDUKBT-UHFFFAOYSA-N 306.365 4.058 30 40 DIEB O=C(/C=C/c1ccc(Cl)cc1)C1=C(O)c2ccccc2C1=O 2272266 SVXDKZULDTWYRU-JXMROGBWSA-N 310.736 4.088 30 40 DIEB COc1ccc(OC)c(C(=O)/C=C/c2ccc(Cl)s2)c1 14176491 MXVOPKBCGZVGSZ-GQCTYLIASA-N 308.786 4.315 30 40 DIEB CC(C)C[C@@H](C)C/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1 70028999 AVXAEGVKQWFYHT-LLVKDONJSA-N 317.838 4.058 30 40 DIEB O=[N+]([O-])c1cc(/C=N/O)ccc1SCc1ccc(Cl)cc1 100324572 PUWJSEKTAVTYGR-LZYBPNLTSA-N 322.773 4.349 30 40 DIEB O=C(OCCC(F)(C(F)(F)F)C(F)(F)F)c1ccccc1 1083809840 RALUEYIJGURUMY-UHFFFAOYSA-N 318.188 4.066 30 40 DIEB C/C=C(C)\C=N/Nc1nnc(N/N=C/C(C)=C/C)c2ccccc12 31669986 VTZJNVBINZKWIB-IPUNGKIASA-N 322.416 4.358 30 40 DIEB CCN(c1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1)C(C)C 32779425 HROAGBWOJLFCOX-UHFFFAOYSA-N 322.412 4.437 30 40 DIEB N#CCc1ccc(NC(=O)N2CCCCC[C@@H]2c2ccco2)cc1 71915048 GSXDJRKOKDDQMG-QGZVFWFLSA-N 323.396 4.495 30 40 DIEB Cc1ccc(C(=O)/C(=C/c2ccccc2)C(=O)C(F)(F)F)cc1 409361658 QORIWDDCNVLYSN-PTNGSMBKSA-N 318.294 4.393 30 40 DIEB CC[C@H](N/C(=N\C#N)SC)c1ccc(Cl)c(Cl)c1 13998712 BQTHJQHFCNEYJJ-NSHDSACASA-N 302.230 4.234 30 40 DIEB CC(C)c1ccc(/N=C/c2ccc(O[C@H](C)C(=O)O)cc2)cc1 59248501 WGLCBWXTWPLMOR-MQMKENTISA-N 311.381 4.413 30 40 DIEB CCCCCCCCCNC(=O)C(=O)Nc1cccc(Cl)c1 105517322 MDGMIESGDANKMY-UHFFFAOYSA-N 324.852 4.145 30 40 DIEB Fc1ccc2c(c1)/C(=N/Nc1nncc3ccccc13)CCS2 7737290 RUDZIQNZQDLXKA-HMMYKYKNSA-N 324.384 4.081 30 40 DIEB C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCCC(=O)O 15121435 UZPUBNINOVQPMB-JFTQMJAMSA-N 308.418 4.105 30 40 DIEB biogenic,in-vitro C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=O)/C(=C/O)C[C@@]43C)[C@H]1CC[C@@H]2O 253617242 DKCLFTBKKHWBQS-RBICQRRYSA-N 318.457 4.011 30 40 DIEB Cc1ccc(N/N=C2/C=C(c3ccc(C(C)C)cc3)OC2=O)cc1 408726150 QHZSVBPDOHPMSY-PYCFMQQDSA-N 320.392 4.484 30 40 DIEB CCOC(=O)c1cccc(/N=C\c2cccn2-c2ccccc2)c1 408848193 QLYXPRNTHLTGOO-QNGOZBTKSA-N 318.376 4.405 30 40 DIEB Cc1nn(-c2ccccc2)c(C)c1/N=C/c1cccc([N+](=O)[O-])c1 408973886 CFQBYDIYKUXXQU-XDHOZWIPSA-N 320.352 4.148 30 40 DIEB O=C(O/N=C(/Cc1ccccc1)c1cccs1)c1ccco1 409053134 LDAVCAIFXQJMDS-JXAWBTAJSA-N 311.362 4.145 30 40 DIEB Cc1cc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1F 575357511 OPYWCFDQXWMNFN-UHFFFAOYSA-N 306.152 4.150 30 40 DIEB CCOc1cccc(N/C(C)=C/C(=O)c2ccc(OC)cc2)c1 6570265 DDIBHRRNZZDKBG-WYMLVPIESA-N 311.381 4.293 30 40 DIEB C=CCNCc1cc(Cl)ccc1OCc1ccc(F)cc1 6855850 FOMAFDMJLJXSDJ-UHFFFAOYSA-N 305.780 4.334 30 40 DIEB Cc1cc(/C=N/c2ccccc2)c(C)n1NC(=O)c1ccccc1 8334681 ALXQNMPVLSKYOE-KGENOOAVSA-N 317.392 4.239 30 40 DIEB CCOC(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1 32101482 ARLOXIZLSGCIGG-FYJGNVAPSA-N 319.360 4.473 30 40 DIEB O=C(/C=C\c1ccc[nH]1)c1ccccc1OCc1ccccc1 33376668 XFRSTVFRIPUMGT-SEYXRHQNSA-N 303.361 4.490 30 40 DIEB COc1ccc([N+](=O)[O-])cc1/N=C/c1c(C)n(C)c2ccccc12 59302753 QUAKRPDOUSAQQF-YBFXNURJSA-N 323.352 4.154 30 40 DIEB C[C@]12CC/C(=N\O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 118914007 VHLNMRCAXRWHOK-HXGSBECISA-N 305.462 4.220 30 40 DIEB biogenic,in-vitro COc1ccc([C@@H]2C[C@@H]2/C(C)=N/OC(=O)c2ccc(C)cc2)cc1 1405827 YNOWZCQFIFSQHO-ZIPUBWIGSA-N 323.392 4.340 30 40 DIEB Cc1cc2ccccc2c[n+]1CC(=O)c1ccc2ccccc2c1 1667313 NOTVSERAUWDQEK-UHFFFAOYSA-N 312.392 4.472 30 40 DIEB C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCC1 1700295 VVFAEIVTILBSKD-SFHVURJKSA-N 304.437 4.371 30 40 DIEB CC(=C/C=N/N(C)c1ccccc1)/C=C1/Cc2ccccc2C1=O 5502567 SBPVXQDVGFQDML-LIYYBXKRSA-N 316.404 4.420 30 40 DIEB CCn1c(/C=N/c2nc3ccccc3n2CC)nc2ccccc21 13756738 FEFXHOUYZHHXNJ-DEDYPNTBSA-N 317.396 4.176 30 40 DIEB Clc1cccc(Cl)c1/C=N\Nc1nc2ccccc2[nH]1 16676093 BYQTVGAFNBZWGV-IUXPMGMMSA-N 305.168 4.316 30 40 DIEB CCC(/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(CC)CC 17161766 AQSLAENKMRDRNX-GDNBJRDFSA-N 308.338 4.117 30 40 DIEB Cc1ccc(C)c(C(=O)/C=C/c2csc(-c3ncccn3)n2)c1 48310752 DYDBESSAVAFRFM-VOTSOKGWSA-N 321.405 4.113 30 40 DIEB CCCCCCCCNC(=S)Nc1ccc2snnc2c1 408996466 PGRNXHFPOOXQTR-UHFFFAOYSA-N 322.503 4.338 30 40 DIEB CCCCOC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F 1565661201 LASOEVCGPCDHNF-UHFFFAOYSA-N 314.197 4.163 30 40 DIEB CC(=O)c1cccc(/N=C/c2ccc(Br)s2)c1 2761143 LKWZWSWCFIMBRB-OVCLIPMQSA-N 308.200 4.464 30 40 DIEB C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C 4176889 IDGPQMVIEZTKQS-LRGNLBRXSA-N 307.437 4.406 30 40 DIEB N#CCCn1cc(-c2csc(NC3CC3)n2)c2ccccc21 6980284 WMHHOIXACBIKGA-UHFFFAOYSA-N 308.410 4.253 30 40 DIEB C=CCNC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1 28236153 RDABRQSLBYLKEQ-UHFFFAOYSA-N 313.397 4.072 30 40 DIEB Cc1cccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 33412441 HSACMZNUCYNBTM-DJKKODMXSA-N 323.274 4.368 30 40 DIEB CCCN1C(=O)/C(=C\c2ccco2)S/C1=N\c1ccccc1 408910349 KFGUUYIDYBMNAW-WBZXNMJOSA-N 312.394 4.294 30 40 DIEB Clc1ccc(/C=N/Nc2nncc3ccccc23)c(Cl)c1 4615102 VNTSBKNOFQXOGW-DJKKODMXSA-N 317.179 4.383 30 40 DIEB O=[N+]([O-])c1cccc(/C=N\c2cccc(Cl)c2Cl)c1O 39360897 KJNAQGYFBYXTDC-APSNUPSMSA-N 311.124 4.358 30 40 DIEB CC(C)=C[C@@H]1[C@@H](C(=O)[C@@H](C#N)c2nc3ccccc3o2)C1(C)C 41541981 AGINNEDFWGIGPB-IOASZLSFSA-N 308.381 4.242 30 40 DIEB Cc1c(Cl)cccc1N/N=C1/C(O)=Nc2ccc(F)cc21 47952018 UYTGTWBRMBMWDK-UHFFFAOYSA-N 303.724 4.205 30 40 DIEB CN(C(=O)c1ccc(-c2ccccc2F)s1)C1(C#N)CCC1 58414518 FIETVSYIDUHCPA-UHFFFAOYSA-N 314.385 4.072 30 40 DIEB C#CCN(C(=O)c1cccc(C(F)(F)F)c1)C1CCCCC1 60163690 WQOPBPZWLWVXLH-UHFFFAOYSA-N 309.331 4.114 30 40 DIEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N(Cc1ccccc1)Cc1ccccc1 100971170 KQJQNSLESJCQQO-RZJLRAQDSA-N 320.436 4.318 30 40 DIEB CC1(C)OC12[C@@H]1c3ccccc3[C@@H]2c2c(F)c(F)c(F)c(F)c21 101049811 PFYJAZHNIKGXQE-VXGBXAGGSA-N 320.285 4.381 30 40 DIEB COc1ccc2c(c1)Cc1sc(/N=C\c3ccc(O)cc3)nc1-2 409047402 ONDKFOXDDGVTQS-GRSHGNNSSA-N 322.389 4.179 30 40 DIEB C=C(COC(C)=O)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O 1615504 ZAXYWVMAJQQJNL-PMXLPMHFSA-N 308.418 4.120 30 40 DIEB Cc1ccc(/C=N/Nc2ncnc3sc(C)c(C)c23)c(C)c1 6507600 DTUFXJNIZSNKOV-DNTJNYDQSA-N 310.426 4.371 30 40 DIEB N#Cc1ccc(CN2CCC(c3c[nH]c4ccccc34)CC2)cc1 8752616 KZFWWEYSARSCRH-UHFFFAOYSA-N 315.420 4.419 30 40 DIEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1C(C#N)C#N 3204589 OHOYFOZOVMWGRO-UHFFFAOYSA-N 320.355 4.418 30 40 DIEB O=C(/C=C/c1cc(Br)ccc1F)c1ccc(O)cc1 6889028 KBXGIKLDNCIIPM-FPYGCLRLSA-N 321.145 4.190 30 40 DIEB CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Cl)c1O 8477792 JTGQWFFNESWWLR-FPYGCLRLSA-N 318.756 4.046 30 40 DIEB CCN(CC)c1ccc(/C=N/NCc2ccc(Cl)cc2)cc1 10118841 SHQAMSLJAOOAQN-KGENOOAVSA-N 315.848 4.310 30 40 DIEB C=CCC1(CC=C)CCN1C(=O)c1[nH]nc(-c2ccccc2)c1C 12147551 JYXZKCJQCOMBQS-UHFFFAOYSA-N 321.424 4.122 30 40 DIEB N#CCc1sc2nc(-c3ccco3)cc(C(F)(F)F)c2c1N 19074868 JBTKQOVHMDCGHD-UHFFFAOYSA-N 323.299 4.223 30 40 DIEB OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 59145442 SQRIVGLRVOASKE-UHFFFAOYSA-N 306.168 4.007 30 40 DIEB N#C[C@@H](Cc1cc(N)ccc1Cl)c1cc(N)ccc1Cl 63110827 JCQGAQSWDBLDRA-SNVBAGLBSA-N 306.196 4.008 30 40 DIEB N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NCc1ccco1 96346457 OMEYIFJHBPDWOT-LSDHHAIUSA-N 305.337 4.022 30 40 DIEB COc1ccccc1/N=C/c1cccn1-c1ccc(N(C)C)cc1 408950500 FRYQWGXHPGYUQX-RCCKNPSSSA-N 319.408 4.303 30 40 DIEB C(=N/N=C(c1ccccc1)c1ccccc1)\c1nc2ccccc2[nH]1 522796 MLYLKDZDCMIIKL-PXLXIMEGSA-N 324.387 4.434 30 40 DIEB Oc1cccc(/N=C/c2c[nH]c3ccc(Br)cc23)c1 3240772 QYHTVQHKBOXKRZ-CAOOACKPSA-N 315.170 4.387 30 40 DIEB Cc1ccc(C(=O)/C=C/c2cc(Br)ccc2O)cc1 5217233 ZSUBZRVGYKESBB-SOFGYWHQSA-N 317.182 4.359 30 40 DIEB COc1ccc([C@@H]2C[C@@H]2/C(C)=N/OC(=O)c2cccs2)cc1 12350838 RBJRCOJXLAWCHM-PKMXSDERSA-N 315.394 4.093 30 40 DIEB COc1ccc(/N=C/c2ccc(OC)c(Br)c2)cc1 103910396 BJZIACFUUBEIOG-LICLKQGHSA-N 320.186 4.217 30 40 DIEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(OC)cc1OC)C2 4821239 YUVBGASFKYICCO-DJJJIMSYSA-N 315.413 4.025 30 40 DIEB CCc1ccc(C(=O)/C=C\Sc2nc(SC)ns2)cc1 16161465 FMPVZDNQFUJNEU-HJWRWDBZSA-N 322.480 4.311 30 40 DIEB C=CCN(C(=O)COc1ccc(C)cc1)[C@H]1CCc2ccccc21 40089735 FQHANKRLIQCKIK-FQEVSTJZSA-N 321.420 4.076 30 40 DIEB O=C(/C=C/Nc1cccc(Cl)c1F)c1ccc2c(c1)OCO2 44842682 VSYPLLGOVDUMBB-VOTSOKGWSA-N 319.719 4.016 30 40 DIEB CCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O 100166747 AUSJVHOZNUUITQ-UHFFFAOYSA-N 322.445 4.490 30 40 DIEB biogenic,in-vitro COc1ccc(/C=N/c2ccc(OC(=O)C(C)(C)C)cc2)cc1 100354287 PECKCKSCGNVGAW-DEDYPNTBSA-N 311.381 4.397 30 40 DIEB Cc1ccccc1C(=O)Nc1nc(-c2ccc(C#N)cc2)cs1 1512007 PHNHPGWMWZGKQC-UHFFFAOYSA-N 319.389 4.243 30 40 DIEB CCN1c2ccccc2C[C@](C#N)(CCN(C)C)c2ccccc21 5389807 NMGNTQDDUWMBKZ-NRFANRHFSA-N 319.452 4.114 30 40 DIEB COc1cc(Cl)cc(/C=N/Nc2ccc(Cl)cc2)c1O 5675349 UDJCXDDETFOOBF-CAOOACKPSA-N 311.168 4.154 30 40 DIEB Cc1c(C#N)c(SCc2nc3ccccc3o2)nc2c1CCC2 8708946 AULKTDKWQUSETD-UHFFFAOYSA-N 321.405 4.184 30 40 DIEB CC(C)c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 9553564 NLDLPDKRXDLTEU-RCCKNPSSSA-N 308.425 4.397 30 40 DIEB O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1ccccc1 12032515 SIEULPBXBDVBDD-UVTDQMKNSA-N 314.797 4.232 30 40 DIEB Cc1cccc(-c2nnc([C@@H](C)Nc3ccc(CC#N)cc3)o2)c1 12543551 XYDSMTMUVQZKTK-CQSZACIVSA-N 318.380 4.284 30 40 DIEB Oc1ccc(Br)cc1/C=N/CCCc1ccccc1 57411982 ANXMIBBSPZOXMO-LDADJPATSA-N 318.214 4.206 30 40 DIEB COc1ccc(C(C)=O)cc1CO/N=C/c1ccccc1Cl 3334718 ADMAEOSLHMZAQG-VXLYETTFSA-N 317.772 4.102 30 40 DIEB Cc1cccc(/N=C2/NC(=O)/C(=C/C=C/c3ccco3)S2)c1 5553133 SQDCWOLXFMNZAJ-ZFBSGXTPSA-N 310.378 4.036 30 40 DIEB aggregator C=C(C)COc1ccc(NC(=O)c2ccc(F)cc2F)cc1 12137902 XAFNJXXYRGOFKV-UHFFFAOYSA-N 303.308 4.172 30 40 DIEB C=CCSc1nnc(C)c(/C=C/Nc2ccc(Cl)cc2)n1 100104759 XPIJVHKDHPOMEO-CMDGGOBGSA-N 318.833 4.194 30 40 DIEB C=CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2CC(C)C 217764804 RZIMSVFRDXHKQF-UHFFFAOYSA-N 315.413 4.347 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(Cl)cc1 408742061 UREQIRLVDUMGQO-ZVCOJXFSSA-N 311.772 4.081 30 40 DIEB CCOc1ccccc1/N=C\c1ccc(Cl)c([N+](=O)[O-])c1 409072741 DEKHPPKHZRBDBQ-YVLHZVERSA-N 304.733 4.398 30 40 DIEB C=CCc1cc(CO)cc(OC)c1OCc1ccccc1Cl 409116627 LSGJQRHZHXKFOC-UHFFFAOYSA-N 318.800 4.148 30 40 DIEB CCc1ccc(C(=O)/C=C/Nc2ccc(C(=O)O)cc2C)cc1 409182772 NVLQPKYWACDHNN-ZHACJKMWSA-N 309.365 4.064 30 40 DIEB O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc3c4c(cccc24)CC3)c1 4888931 LMSRLUDBJMAUQO-JAIQZWGSSA-N 318.332 4.303 30 40 DIEB COc1ccc(C(=O)/C=C/c2cccs2)cc1Br 7717692 VRSHSUFPSGXVPW-AATRIKPKSA-N 323.211 4.415 30 40 DIEB Clc1ccc(Cl)c(-c2ccc(/C=N/c3nc[nH]n3)o2)c1 18066019 KTELCJHOASDSAF-OMCISZLKSA-N 307.140 4.122 30 40 DIEB COc1ccc(C(=O)/C=C/Nc2cc(C)cc(C)c2)cc1OC 44843542 ATLOGNXEXJCOAU-BQYQJAHWSA-N 311.381 4.129 30 40 DIEB COC(=O)c1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)cc1 58822475 COFZAGASTQEMFD-DEDYPNTBSA-N 320.348 4.179 30 40 DIEB CC[C@H](C)Nc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cc1 111506653 PXXDACZBPNLVSP-CYUIRQCWSA-N 312.373 4.251 30 40 DIEB CC1=CC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C 118916759 ANJQEDFWRSLVBR-QDYHKBFXSA-N 302.458 4.125 30 40 DIEB Cc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1 196950839 YBKCJCRONQBROH-UHFFFAOYSA-N 302.189 4.319 30 40 DIEB N#Cc1ccc(-c2ccccc2)n(Cc2ccc(Cl)cc2)c1=O 1402918 SCRRFFQVHLLDLE-UHFFFAOYSA-N 320.779 4.089 30 40 DIEB Cc1ccc(-c2nnc(SCC#N)n2-c2ccc(C)cc2)cc1 2074506 XNPCYVTWLXHYEZ-UHFFFAOYSA-N 320.421 4.167 30 40 DIEB Cc1cccc(N/N=C(\C#N)c2nc(-c3ccccc3)cs2)c1 4837440 SGBSUXDVLDELIW-CJLVFECKSA-N 318.405 4.458 30 40 DIEB C/C(N[C@@H]1CCC[C@@H]1Cc1ccco1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 5638427 OUDJFFXQVMRUTG-ZEXMIDFDSA-N 313.441 4.099 30 40 DIEB biogenic C=CCc1cc(C=O)cc(OC)c1OCc1ccccc1Cl 5661123 GLPPZBFOEGMPJN-UHFFFAOYSA-N 316.784 4.469 30 40 DIEB N#Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2cccs2)cc1 7738900 RTMZOFRXDGBMIZ-SFHVURJKSA-N 318.401 4.139 30 40 DIEB COc1ccc([C@H]2C[C@@H]2/C(C)=N/OC(=O)c2cccs2)cc1 12350822 RBJRCOJXLAWCHM-GECXBNKPSA-N 315.394 4.093 30 40 DIEB C=C(C)CN(CC)C(=O)c1conc1-c1ccc(Cl)cc1 75191752 WDQHKQRIPIDLKQ-UHFFFAOYSA-N 304.777 4.033 30 40 DIEB CCCCCCCCCC(=O)N[C@H](C)[C@@H](O)c1ccccc1 1567954 BRCZCDQNJZAAGC-VQIMIIECSA-N 305.462 4.365 30 40 DIEB C=C(C)c1nc(Oc2ccccc2)nc(Oc2ccccc2)n1 1588518 TUHFYDGLBUXMEC-UHFFFAOYSA-N 305.337 4.489 30 40 DIEB CCCCCCCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 2319257 FMFHYYYQYGWOOA-UHFFFAOYSA-N 304.459 4.376 30 40 DIEB Cc1csc(N(C(=O)c2ccc(C#N)cc2)c2ccccc2)n1 3420929 CXKWETBAXJVOHO-UHFFFAOYSA-N 319.389 4.302 30 40 DIEB CCCCCOc1ccc(/C(Cc2ccccc2)=N/O)c(O)c1 5418792 YNQLMJVEBIYMDH-CZIZESTLSA-N 313.397 4.382 30 40 DIEB O=C(/C=C/c1cccc(F)c1)c1cccc(Br)c1 6338153 GBTXVHFXVPFANN-BQYQJAHWSA-N 305.146 4.484 30 40 DIEB N#Cc1ccccc1OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 104878687 RROYKAJGFOWLBL-LGBHXNNWSA-N 315.800 4.041 30 40 DIEB Cc1ccccc1Cn1c(C#N)cc(N)c1Oc1ccccc1 225878795 SEOKJQASUWDFCA-UHFFFAOYSA-N 303.365 4.091 30 40 DIEB CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)ccc1O 408933231 IQEVMDBITUNLJH-JMIUGGIZSA-N 324.302 4.256 30 40 DIEB Cc1cc(N2CCCC2)ccc1/C=N/c1cccc(C(=O)O)c1 408961395 SMZDPPIXCHJEDI-DEDYPNTBSA-N 308.381 4.044 30 40 DIEB C=C(C)CSc1nc(N)c2c3c(sc2n1)C[C@H](C)CC3 74270 FTHXRTKVUGJMEF-SECBINFHSA-N 305.472 4.067 30 40 DIEB CCOc1cc(/C=C2\Cc3ccccc3C2=O)cc(Cl)c1O 3581792 DXFUKNKUIBYRPW-NTUHNPAUSA-N 314.768 4.267 30 40 DIEB COc1ccc(-n2c(SCCC#N)nc3ccccc32)cc1 6546693 MASYRGRFIMJYRR-UHFFFAOYSA-N 309.394 4.040 30 40 DIEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1 7669694 CZZBYODBSJIYDX-AWEZNQCLSA-N 322.408 4.262 30 40 DIEB FC(F)(F)c1nc2ccccc2nc1N/N=C\c1ccccc1 29763504 FVGXEYBPNYNLRK-JMIUGGIZSA-N 316.286 4.095 30 40 DIEB C=CCOc1ccc(C(=S)NCc2ccc(CC)cc2)cc1 408577663 UESFRAIZMRGMPW-UHFFFAOYSA-N 311.450 4.279 30 40 DIEB CC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)c(C#N)c1C 409117806 NFKCKGDKTLVJJM-UHFFFAOYSA-N 318.785 4.037 30 40 DIEB CCc1nc(C#N)c(NCc2ccc(-c3ccc(F)cc3)o2)o1 526052177 BNIVZTQIRYIKAN-UHFFFAOYSA-N 311.316 4.120 30 40 DIEB O=C(/C=C/c1ccc(Br)cc1)c1ccc(F)cc1 4458685 FAPZWXLSPXMLJB-XCVCLJGOSA-N 305.146 4.484 30 40 DIEB C=CCOc1ccc(C(=O)Nc2cccc(C)c2)cc1OCC 6155522 ZRUKBAVXLPCMHW-UHFFFAOYSA-N 311.381 4.211 30 40 DIEB CCOC(=O)/C(C)=N/Nc1ccc(Oc2cccc(C)c2)cc1 6891599 XLHWIRUPUXRVBG-XMHGGMMESA-N 312.369 4.138 30 40 DIEB N#Cc1cccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)c1 12615337 NFYOYBNIYYHCMJ-MWABVPJASA-N 314.816 4.075 30 40 DIEB CCc1nc([C@@H](C#N)C(=O)c2cc3c(s2)CCC3)sc1C 83817783 CHLVCVGUIBKULV-NSHDSACASA-N 316.451 4.054 30 40 DIEB C=CCc1cc(C(=O)N[C@@H](C)CCc2ccccc2)ccc1OC 408703847 ZOCOCDPASUUJAD-INIZCTEOSA-N 323.436 4.175 30 40 DIEB C=C(C)C(=O)c1ccc(Br)cc1OC(F)(F)F 575243129 LMJXFMFJIPTXBR-UHFFFAOYSA-N 309.081 4.107 30 40 DIEB Cc1cccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c1C 555487 VEJILAIRZFXQJG-UHFFFAOYSA-N 317.392 4.077 30 40 DIEB O=C(Nc1ccccc1)O/N=C(\c1ccccc1)c1cccnc1 5004336 MOQXANUWTABPMK-RELWKKBWSA-N 317.348 4.083 30 40 DIEB C=CCNCc1cc(Cl)ccc1OCc1ccccc1F 6855866 GCNOTPQCTMORGF-UHFFFAOYSA-N 305.780 4.334 30 40 DIEB Cn1cc(/C=C/C(=O)c2ccc(-c3ccc(F)cc3)s2)cn1 12770032 NSPJKOPQJRJIAN-FARCUNLSSA-N 312.369 4.184 30 40 DIEB C=C(C)COc1ccc(-c2n[nH]cc2-c2ccccc2)c(O)c1 13126260 HAGPFTHZSPKRPK-UHFFFAOYSA-N 306.365 4.404 30 40 DIEB N#Cc1c(Cl)nc2c(c1C#N)CCC/C2=C/c1ccccc1 35325251 JFMGUHOOMJZWPT-LCYFTJDESA-N 305.768 4.355 30 40 DIEB N#Cc1c(-c2ccc(Cl)cc2)cc(Cc2ccccc2)nc1N 39377211 PKJMAVMEOLHCFA-UHFFFAOYSA-N 319.795 4.447 30 40 DIEB CC/C(C)=N\Nc1nc2cc(C)c(NC(C)=O)c(C)c2s1 72228560 PRGLSSHGBKLZEJ-NVMNQCDNSA-N 304.419 4.069 30 40 DIEB COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c2ccccc12 244063 INMOCWIHWVSGSJ-YBFXNURJSA-N 322.320 4.213 30 40 DIEB CCCCCc1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1 1665271 FPDFJIWCTBXEPC-UHFFFAOYSA-N 302.825 4.243 30 40 DIEB Cc1ccccc1/N=C1\NC(=O)/C(=C/c2ccc(F)cc2)S1 6925035 AGCQAQMTHUKODL-GDNBJRDFSA-N 312.369 4.026 30 40 DIEB COc1ccc(/C=C2/C/C(=C/c3ccc(OC)cc3)C2=O)cc1 17104777 MIRDYOPYSWHVBG-LSQIQBGYSA-N 306.361 4.144 30 40 DIEB COc1ccccc1CN/N=C(\C)c1cccc2ccccc12 20762328 AOESJEHPPLADSH-PXLXIMEGSA-N 304.393 4.362 30 40 DIEB C[C@@H](C#N)CSc1ccccc1NC(=O)C[C@@H]1C=CCC1 65453472 WSNDPQHUGGIPIZ-UONOGXRCSA-N 300.427 4.233 30 40 DIEB CCOC(=O)[C@@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)CC(C)C 100366676 KXRHQFNWRQVVOL-FHGIHLSZSA-N 306.446 4.163 30 40 DIEB C=CCOc1cccc(NC(=O)c2ccc(OCC)c(C)c2)c1 224556560 FELJKWSGKAANAX-UHFFFAOYSA-N 311.381 4.211 30 40 DIEB C=CCc1cccc2cc(C(=O)Nc3cccc(C)c3)c(=O)oc12 322152 RSQQUTPHZIVBRN-UHFFFAOYSA-N 319.360 4.082 30 40 DIEB COc1ccc2c(c1)CC[C@@H]1C2=CC(=O)C[C@H]1c1ccccc1 4293005 DIXQISWGQZORSL-PMACEKPBSA-N 304.389 4.398 30 40 DIEB biogenic N#Cc1ccccc1Sc1ccccc1C(=O)NC1CCCC1 4776164 RHIGPRNANIWPMK-UHFFFAOYSA-N 322.433 4.382 30 40 DIEB N#CC1(c2ccccc2)CCC(NCCc2ccccc2)CC1 6650886 HUFVNBLPWYHYDS-UHFFFAOYSA-N 304.437 4.223 30 40 DIEB COc1ccc(/C=C2/CCC/C(=C(/O)C(F)(F)F)C2=O)cc1 12463578 TYOIURGWQCLWEW-CLHOCLAASA-N 312.287 4.206 30 40 DIEB O=C1/C(=C/c2cc(Br)cs2)COc2ccccc21 13140922 NAECOMSGKZEWJJ-WEVVVXLNSA-N 321.195 4.169 30 40 DIEB COc1cccc(/C=C/C(=O)c2ccc(SC)cc2)c1OC 17197932 WPVLMUBZJGDVJD-FMIVXFBMSA-N 314.406 4.322 30 40 DIEB CCc1ccccc1/N=C/c1cccn1-c1ccc(C(=O)O)cc1 408935186 MVOLURGOQQOHKM-KGENOOAVSA-N 318.376 4.489 30 40 DIEB Cc1cc(C)nc(N/N=C\c2ccc(Sc3ccccc3)o2)n1 408993235 CXOQNSUAYUFIEN-WQRHYEAKSA-N 324.409 4.284 30 40 DIEB C#CCOc1c(CC=C)cc(CNc2ccccc2C)cc1OC 409121446 VEKMEARJIDVTBJ-UHFFFAOYSA-N 321.420 4.356 30 40 DIEB Cc1ccc(/N=C/c2cc(Br)ccc2O)cc1F 45998 YAZBULFESSBGEH-CAOOACKPSA-N 308.150 4.353 30 40 DIEB N#Cc1ccccc1Oc1nc(-c2cccnc2)nc2ccccc12 8748200 XAVYYVLYUJMFRJ-UHFFFAOYSA-N 324.343 4.356 30 40 DIEB CN1/C(=C\C(=O)C(Cl)(Cl)Cl)C(C)(C)c2ccccc21 12580517 YPRPATIRCRENFN-FLIBITNWSA-N 318.631 4.237 30 40 DIEB C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118933757 RSPVYDFKEFBSTK-ZKJHRSCYSA-N 320.448 4.217 30 40 DIEB N#Cc1cc(N)c(Cc2cccc(Cl)c2)n1Cc1ccccc1 225853987 XFOOQNQODMJHEB-UHFFFAOYSA-N 321.811 4.234 30 40 DIEB COc1ccc(/N=C/c2cc(OC)c(OC)cc2C)cc1Cl 408549149 PXFMYFVMGKNUTN-VXLYETTFSA-N 319.788 4.425 30 40 DIEB N#Cc1ccc(Cn2c(-c3cncs3)nc3ccccc32)cc1 356552 VVOAQFQYKBPNLQ-UHFFFAOYSA-N 316.389 4.080 30 40 DIEB COc1ccc(/C=C2\C/C(=C\c3ccc(OC)cc3)C2=O)cc1 5395678 MIRDYOPYSWHVBG-MAEUFBSDSA-N 306.361 4.144 30 40 DIEB C=CC/N=c1\scc(-c2ccccc2F)n1N=C1CCCC1 7991092 QFKPRFAVBAKIMR-ZPHPHTNESA-N 315.417 4.221 30 40 DIEB CCCN1C(=O)/C(=C\c2ccncc2)S/C1=N/c1ccccc1 13119793 XIPLLUYGFSZHEW-VKFLULKFSA-N 323.421 4.096 30 40 DIEB O=C1CCCC/C1=N/Nc1ccc(OC2CCCCC2)cc1 18069185 GQVYKYQRLHVBBO-JZJYNLBNSA-N 300.402 4.309 30 40 DIEB C#Cc1cccc(NCC(=O)Nc2cc(Cl)ccc2Cl)c1 44073505 NHOKWISWMXGKGO-UHFFFAOYSA-N 319.191 4.025 30 40 DIEB Cc1c(C(=O)N2CCC(C#N)CC2)oc2c1ccc1ccccc12 58427723 XGJQALMGBGYURJ-UHFFFAOYSA-N 318.376 4.270 30 40 DIEB C[C@H](Oc1ccc(/C=N/c2cccc3ccccc23)cc1)C(=O)O 59679734 UXGMPIKAPDHPKQ-HADWXUJASA-N 319.360 4.442 30 40 DIEB COc1ccccc1C(=O)O/N=C1\C[C@H]2CC[C@@]1(C)C2(C)C 100845658 OHPRVFCTLAXVIQ-TUCFLMBZSA-N 301.386 4.054 30 40 DIEB CCCCCn1nc(Cc2cccc3ccccc23)c(C#N)c1N 225836251 KUQPKJBFAWRWIK-UHFFFAOYSA-N 318.424 4.271 30 40 DIEB Cc1nn(CCC#N)c2nc3cccc(Cl)c3c(Cl)c12 255188970 MWMIGTZQAGGDSI-UHFFFAOYSA-N 305.168 4.113 30 40 DIEB C#CCOc1ccc(CNc2ccc(CC)cc2)cc1OCC 409111462 CVVCYRNLJBGTQM-UHFFFAOYSA-N 309.409 4.272 30 40 DIEB CC[C@@H](C)OC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F 1772820764 DQCRGGSCECRALR-ZCFIWIBFSA-N 314.197 4.161 30 40 DIEB N#Cc1sc2nc3c(c(-c4ccccc4)c2c1N)CCCC3 348968 AOSULRYHYNEFMD-UHFFFAOYSA-N 305.406 4.296 30 40 DIEB C/C(=N\Nc1nc2ccccc2[nH]1)c1cccc(C(F)(F)F)c1 4865094 FIXHZQUTKIQZDV-LSHDLFTRSA-N 318.302 4.418 30 40 DIEB C[C@@H]1CCCN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C1 16741583 DTNAUZVWYJWMAY-LLVKDONJSA-N 301.777 4.103 30 40 DIEB Cc1ccc([C@@H]2SC(=O)NC3=C2C(=O)c2ccccc23)cc1C 101078573 NAQDFTWFOQGAGA-SFHVURJKSA-N 321.401 4.409 30 40 DIEB Cc1ccc(Oc2c(N)cc(C#N)n2Cc2ccccc2)cc1C 225885766 LXCJRGXCXXDYPZ-UHFFFAOYSA-N 317.392 4.399 30 40 DIEB CCOC(=O)c1ccc(N=Cc2ccc3ccccc3c2O)cc1 260840629 OJTKTVORMNKZLP-UHFFFAOYSA-N 319.360 4.473 30 40 DIEB COc1ccc(CNc2oc(-c3ccc(C)cc3)nc2C#N)cc1 71067 PNWSHWZZLVEDOI-UHFFFAOYSA-N 319.364 4.142 30 40 DIEB COc1ccc(-c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc1 3304823 SUSSEGPMBGFAFN-CYBMUJFWSA-N 319.364 4.395 30 40 DIEB CC(C)N/C(=N/C#N)SCc1ccc(Cl)cc1Cl 13617229 ZAOBXKSJBWFHTR-UHFFFAOYSA-N 302.230 4.062 30 40 DIEB N#CCCCCCOc1cc(Br)cc(F)c1F 95734054 CENAENDCTBBJFA-UHFFFAOYSA-N 304.134 4.190 30 40 DIEB Cc1ccc(/N=C/c2cc(Cl)ccc2OCC(=O)O)cc1C 409217419 UMAGWXSHBHYSBC-DJKKODMXSA-N 317.772 4.171 30 40 DIEB C=CCc1cccc(CNc2nc3ccccc3n2CC)c1O 99253 PUPBYWMMENCATA-UHFFFAOYSA-N 307.397 4.102 30 40 DIEB N#Cc1ccc(CSc2nnc3sc4ccccc4n23)cc1 106133 XXYFMIXOSMBPIG-UHFFFAOYSA-N 322.418 4.108 30 40 DIEB CC1=C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1 4419818 IWXUUPGNWKJGAG-CXUHLZMHSA-N 318.333 4.037 30 40 DIEB Fc1ccccc1-c1ccc(/C=N/Nc2nc3ccccc3[nH]2)o1 5456641 LHFWMINOWZHNGG-RGVLZGJSSA-N 320.327 4.408 30 40 DIEB Cc1c(-c2ccc(Cl)cc2)nc(N)c(C#N)c1-c1ccco1 20501944 VSINURFXPMCFPD-UHFFFAOYSA-N 309.756 4.424 30 40 DIEB CCN(C(=O)NCc1ccc(C)cc1)[C@@H](C)c1ccc(C#N)cc1 40151627 FMBRTEMRIOUIIP-INIZCTEOSA-N 321.424 4.159 30 40 DIEB C#CCCCC(=O)N1Cc2ccccc2C[C@H]1c1ccccc1 192358601 GODUFMRHOYPGQQ-FQEVSTJZSA-N 303.405 4.116 30 40 DIEB C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 205085642 PLKOJNUQWAKPNC-LWFMFQAFSA-N 318.457 4.177 30 40 DIEB endogenous,in-man N#C[C@H](C(=O)COc1ccc2ccccc2c1)c1ccccc1 216962151 UJWAMAHWLYRQNT-IBGZPJMESA-N 301.345 4.095 30 40 DIEB C(=N/N=C/c1ccc2ccccc2n1)\c1ccc2ccccc2n1 1639612 DAYMATJJOGQAIK-JFMUQQRKSA-N 310.360 4.236 30 40 DIEB C[C@@H]1CCc2sc(C(=O)OCc3ccccc3C#N)cc2C1 3381187 BPIAYOARYJNCNK-GFCCVEGCSA-N 311.406 4.102 30 40 DIEB C=CCNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 3456259 ZUXPNNREQIZPKM-UHFFFAOYSA-N 322.795 4.471 30 40 DIEB C/C(=N\Nc1cccc(Cl)c1)c1ccc(-n2ccnc2)cc1 4864161 HLMZHKZGHOWATD-DEDYPNTBSA-N 310.788 4.362 30 40 DIEB Cc1ccsc1C(=O)c1c(C)c(CCC#N)n2ccccc12 6550074 PSYSDAPJGJETBD-UHFFFAOYSA-N 308.406 4.305 30 40 DIEB N#Cc1ccc(CSc2nc(S)c3ccccc3n2)cc1 6848212 FEJLXBRBKGHBQS-UHFFFAOYSA-N 309.419 4.082 30 40 DIEB N#Cc1ccccc1COC(=O)C1(c2ccccc2F)CCCC1 7086404 FUOJQDQBEADRKY-UHFFFAOYSA-N 323.367 4.253 30 40 DIEB Cc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 20158961 JLIAFBWUJUWJGZ-UHFFFAOYSA-N 324.449 4.378 30 40 DIEB C[C@@H](c1nc2ccccc2s1)N(C)Cc1ccccc1C#N 38309702 MBYMRTWRMNKKRA-ZDUSSCGKSA-N 307.422 4.361 30 40 DIEB C=CCc1ccc(OC)c(O[C@H](C)c2nc3ccccc3[nH]2)c1 76555427 WIILWTIRHKFPEW-CYBMUJFWSA-N 308.381 4.440 30 40 DIEB CCCCCCCC[C@@H](O)/C=C/[C@@H](O)CCCCCC(=O)O 85603949 IPRLELFMTNDNMN-LTWOGSJMSA-N 314.466 4.050 30 40 DIEB CN(C)/N=C1/CCCC[C@H]1C(O)(c1ccccc1)c1ccccc1 104270963 GHABZPGWMZILRE-WEACTYFJSA-N 322.452 4.030 30 40 DIEB CCc1ccc(O[C@@H](CC)C(=O)Nc2ccc(CC#N)cc2)cc1 222877289 IUTMPHBFKLPXDJ-IBGZPJMESA-N 322.408 4.111 30 40 DIEB N#Cc1ccc(NC(=O)CSc2cccc3ccccc23)cc1 409176588 RRXLNPTWIXIULE-UHFFFAOYSA-N 318.401 4.442 30 40 DIEB O=C(/C=C/c1ccc(Br)cc1)c1cccc(O)c1 4649235 IIRXFNIZXUTCQA-RMKNXTFCSA-N 303.155 4.051 30 40 DIEB COc1ccc(/C(=N\O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 5526808 NLXXWGSPQSMEKT-WMYGCIETSA-N 301.773 4.331 30 40 DIEB Cc1ccccc1COc1ccc(C#N)cc1Br 11959652 ITRYSJAWHZILMO-UHFFFAOYSA-N 302.171 4.208 30 40 DIEB O=C1/C(=N/c2ccccc2)c2ccccc2N1Cc1ccccc1 157436 BKDJQKWSOBVCMR-LSDHQDQOSA-N 312.372 4.354 30 40 DIEB COc1ccc(/N=C/c2c(O)ccc3ccccc23)c(OC)c1 239100 FFDOZLBRDKTIOI-UDWIEESQSA-N 307.349 4.313 30 40 DIEB CSc1ccc(Cl)c(C(=O)Nc2cccc(C#N)c2)c1 3426911 GIGHHJRBNGFFPC-UHFFFAOYSA-N 302.786 4.186 30 40 DIEB N#CCCn1c(SCCOc2ccccc2)nc2ccccc21 5265983 MMYZXUIKGBJUFS-UHFFFAOYSA-N 323.421 4.121 30 40 DIEB C[C@@H](C#N)Sc1nnc(-c2ccco2)n1C1CCCCC1 5866732 IDEBFVSBQJZSSA-NSHDSACASA-N 302.403 4.047 30 40 DIEB COc1ccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)cc1 9548968 RMQJWURTSFIFMW-UHFFFAOYSA-N 318.332 4.079 30 40 DIEB COc1cc(/C=C/C(=O)c2ccccc2C(F)(F)F)ccc1O 16406252 YSRDJVHNJHBUTE-SOFGYWHQSA-N 322.282 4.316 30 40 DIEB C[C@@H]1C[C@@H](C)CN(c2oc(/C=C/c3cccs3)nc2C#N)C1 16768486 JEFYNVXXWVNDPR-FBVTZJDUSA-N 313.426 4.260 30 40 DIEB N#Cc1cccnc1Sc1nc2cc(Cl)ccc2s1 32735895 JYVWMBKTHRCQHU-UHFFFAOYSA-N 303.799 4.368 30 40 DIEB C=C(C)CSc1nnc(-c2ccc(Br)cc2)o1 45952113 FPGDFXRIUITGAX-UHFFFAOYSA-N 311.204 4.167 30 40 DIEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccccc1 48339768 CTJXQGJQHMWKNW-BUHFOSPRSA-N 302.377 4.385 30 40 DIEB CCN(CC)C/C(O)=N/c1nc(-c2ccc(Cl)cc2)cs1 50914231 MCELMSQHTKQYLN-UHFFFAOYSA-N 323.849 4.393 30 40 DIEB C=CCn1c(C2CC2)nn(CN(CC(C)C)CC(C)C)c1=S 57394898 AQRHSEKFHVXMML-UHFFFAOYSA-N 322.522 4.049 30 40 DIEB Cn1nc(-c2ccccc2)c(/C=N/O)c1Sc1ccccc1 100271490 RFVMGRIINLDLNR-LDADJPATSA-N 309.394 4.046 30 40 DIEB CC(C)c1nc2ccc(NC(=O)c3ccc(N=[N+]=[N-])nc3)cc2[nH]1 108514718 BFGIHPRTFRTEKY-UHFFFAOYSA-N 321.344 4.275 30 40 DIEB COc1ccc([C@H]2CC/C(=C\NNc3ccccc3)C(=O)C2)cc1 112257223 ZMBKTAXFGMIMBR-WUVIJCSQSA-N 322.408 4.032 30 40 DIEB CCCCCCCC[C@@H]1O[C@@H]1[C@H](O)CCCCCCC(=O)O 200064625 GQEOLYBERRZZCE-SOLBZPMBSA-N 314.466 4.291 30 40 DIEB biogenic,in-vitro CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]21C 263613314 ZDHCJEIGTNNEMY-XHHHBCLVSA-N 302.458 4.269 30 40 DIEB Cc1cc(Br)ccc1/N=C\c1cc(C)n(C)c1C 408780694 IGJDUOIMCOBVCI-MFOYZWKCSA-N 305.219 4.463 30 40 DIEB Cc1cccc(/N=C/c2ccc(OCC(=O)O)c(Cl)c2)c1C 409213161 OVJFWEPKAWZQPK-DJKKODMXSA-N 317.772 4.171 30 40 DIEB C=CCOc1cc2c(cc1[C@H](C)c1ccccc1OC)OCO2 1584433 HSQOTBFHTVOUBN-CYBMUJFWSA-N 312.365 4.141 30 40 DIEB C=CCNc1nc(Cc2ccc(Cl)cc2)nc2ccccc12 3063762 FVVJRPOKJOVCKE-UHFFFAOYSA-N 309.800 4.472 30 40 DIEB C[C@@H](C#N)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1 3484154 DFHAQMIZYBVWBX-ZDUSSCGKSA-N 318.405 4.210 30 40 DIEB N#CCCn1c(SCc2cccc(F)c2)nc2ccccc21 5264879 HCSSHZJABFVLNY-UHFFFAOYSA-N 311.385 4.381 30 40 DIEB CC(C)c1nc(OCc2ccccc2F)c(C#N)c2c1CCC2 12324551 HBQYSNCCOUGQTM-UHFFFAOYSA-N 310.372 4.283 30 40 DIEB O=C1/C(=C\c2ccc3oc4ccccc4c3c2)N2CCC1CC2 39215282 SNTPKXGOFCEUNU-SFQUDFHCSA-N 303.361 4.222 30 40 DIEB N#C[C@@H](Cc1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1 57523384 FIYJPBGYAOWJKB-SNVBAGLBSA-N 324.327 4.088 30 40 DIEB Cc1cc(/N=C/c2ccccc2O)ccc1NC(=O)c1ccco1 102422494 QPOIPPBPRZRFNS-UDWIEESQSA-N 320.348 4.297 30 40 DIEB Cc1ccc(Oc2c(N)cc(C#N)n2Cc2ccc(F)cc2)cc1 225880797 YGIDXAFMHSKJKN-UHFFFAOYSA-N 321.355 4.230 30 40 DIEB Oc1ccc(NCCC(F)(F)C(F)(F)C(F)(F)F)cc1 1565673296 JUYCBLJAMFFQJQ-UHFFFAOYSA-N 305.193 4.027 30 40 DIEB N#Cc1c2ccc(Br)cc2nc2ccc(F)cc12 1848350304 ZJTQWFKBXMTQIO-UHFFFAOYSA-N 301.118 4.161 30 40 DIEB Brc1ccc(/C=N/c2ccc3[nH]ncc3c2)cc1 4549460 BQEFUGYTDZDOQH-LZYBPNLTSA-N 300.159 4.076 30 40 DIEB CCCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2 5249081 CQYXZPUEMAIDDZ-UHFFFAOYSA-N 318.424 4.450 30 40 DIEB O=C(O/N=C1/CCCc2occc21)c1cccc(Cl)c1Cl 5816151 MLQMSLGDVHFYOH-PDGQHHTCSA-N 324.163 4.484 30 40 DIEB CC(=O)c1ccc2ccccc2c1OCc1ccccc1C#N 7191805 ZTMXSERTBWLGOC-UHFFFAOYSA-N 301.345 4.493 30 40 DIEB CN(C)/C(=N/C(=O)Nc1ccccc1)SCc1ccccc1 17188884 UMKMXJSLXGRACM-ZPHPHTNESA-N 313.426 4.070 30 40 DIEB CCOC(=O)c1cccc(N/C=C/C(=O)c2cc(C)ccc2C)c1 44844453 XTOHTZCRSWMDKK-ZHACJKMWSA-N 323.392 4.289 30 40 DIEB N#Cc1ccc(/C=C(/CCC(=O)O)c2nc3ccccc3o2)cc1 71800061 XWQDCYRJVRCTDR-PTNGSMBKSA-N 318.332 4.105 30 40 DIEB C[C@H](NC(=O)N(C1CC1)[C@H](C)c1ccco1)c1cccc(C#N)c1 86426039 UVOSAJOELWWCEK-UONOGXRCSA-N 323.396 4.147 30 40 DIEB O=C(C[n+]1cccc2ccccc21)c1ccc(Cl)c(Cl)c1 3130930 ZHZNJEBUMGRLJE-UHFFFAOYSA-N 317.195 4.317 30 40 DIEB CC(C)/N=C1\N(C(C)C)C(=O)C1(c1ccccc1)c1ccccc1 4265357 CTRBJDDRAMGZDJ-QOCHGBHMSA-N 320.436 4.030 30 40 DIEB C[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 4783183 QRHBXQAFGLVWFW-BEQVDIJNSA-N 302.458 4.125 30 40 DIEB in-vitro C=CCc1cc(C=O)cc(OCC)c1OCc1cccc(F)c1 5651996 XUBCXNZCSBCWJL-UHFFFAOYSA-N 314.356 4.344 30 40 DIEB C=CCOc1ccc(C(=O)NCCSC2CCCCC2)cc1 8041190 NIUBKXQGEIRCSL-UHFFFAOYSA-N 319.470 4.047 30 40 DIEB COc1ccccc1CN/N=C/c1ccc(Cl)cc1Cl 20761907 PZHAZPAUFDJSJD-GIJQJNRQSA-N 309.196 4.126 30 40 DIEB C=CCN(C(=O)Nc1ccc(OC)c(Cl)c1)C1CCCC1 75104667 JWNNWWMZWSPPMY-UHFFFAOYSA-N 308.809 4.311 30 40 DIEB C=C(C)COc1nc(CCCC)c2c(c1C#N)CC(C)(C)OC2 95478343 CVBKZQRKBSHZNL-UHFFFAOYSA-N 314.429 4.102 30 40 DIEB biogenic C[C@@]12CCC[C@@](C)(C=O)[C@@H]1CC[C@]13C[C@H](CO)[C@H](CC[C@@H]12)C3 105463071 ACXLVKYMISNUFD-LXKXAPTBSA-N 304.474 4.207 30 40 DIEB biogenic,in-vitro CN(C)c1ccc(-n2cccc2/C=N\c2ccccc2F)cc1 408953461 PRVMMRVFIAXUKZ-STZFKDTASA-N 307.372 4.433 30 40 DIEB C=C(Br)CCc1ccc(F)cc1Br 952958824 ODGXPHRPHWUWQF-UHFFFAOYSA-N 307.988 4.429 30 40 DIEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(OC)c1OC 273928 IUGTXAQTDGGJSJ-VXLYETTFSA-N 319.788 4.425 30 40 DIEB Cc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1Br 342679 DSKZJTLZSFKKTR-CXUHLZMHSA-N 319.158 4.416 30 40 DIEB CC(C)c1ccc(/C(=C2\C(=O)c3ccccc3N2C)[N+](=O)[O-])cc1 3145147 GBWWDBVURTUNDO-ZCXUNETKSA-N 322.364 4.088 30 40 DIEB CN(C)CC/C(=N\Nc1ccc(Cl)cc1)c1ccccc1 5888789 ARIUKNPHGWIPEH-LVZFUZTISA-N 301.821 4.108 30 40 DIEB Clc1ccccc1CN/N=C/c1ccc(Br)cc1 8811487 COEWVOQDEFDTGD-RQZCQDPDSA-N 323.621 4.226 30 40 DIEB Cc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)c(C)c1 187783 RGTAXTCAKOJKHT-UHFFFAOYSA-N 310.422 4.162 30 40 DIEB CCc1ccc(-c2csc(N/N=C/c3ccccn3)n2)cc1 48355574 JWMQWDPRJIAHQI-YBFXNURJSA-N 308.410 4.214 30 40 DIEB CC(C)C[C@H](C)C/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1 70029002 AVXAEGVKQWFYHT-NSHDSACASA-N 317.838 4.058 30 40 DIEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)C(Br)=C2Br 100363432 RISAXLJIPFJKRX-KSBSHMNSSA-N 322.040 4.013 30 40 DIEB CN1/C(=C/C2=CC(=O)c3ccccc3C2=O)Sc2ccccc21 255190075 UVRHSJXVACFBSR-WQRHYEAKSA-N 319.385 4.076 30 40 DIEB C[C@H]1CCc2sc(C(=O)OCc3ccccc3C#N)cc2C1 3381184 BPIAYOARYJNCNK-LBPRGKRZSA-N 311.406 4.102 30 40 DIEB N#C/C(=N/Nc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 4567735 ULSXMDLEBCCDJE-ZHZULCJRSA-N 318.163 4.168 30 40 DIEB O=C1CCCC(Nc2ccc(Cl)cc2)=C1Br 5253419 FVMHYYPDNMPFJJ-UHFFFAOYSA-N 300.583 4.111 30 40 DIEB CCOc1ccc2c(c1)O/C(=C\c1ccccc1OCC)C2=O 7389357 KXRZWYBPCWOSKE-WQRHYEAKSA-N 310.349 4.100 30 40 DIEB biogenic CCCCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N 20365470 SPSQLXDQAPAEAE-UHFFFAOYSA-N 323.396 4.009 30 40 DIEB C=C1[C@H](O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 31460141 GVGJRXSJJHLPGZ-DZAVYMGKSA-N 318.457 4.011 30 40 DIEB biogenic,in-vitro O=C(/C=C/c1nccn1CC(F)(F)F)c1ccc(Cl)s1 60376212 DEVJCUPWRKVTHB-DAFODLJHSA-N 320.723 4.056 30 40 DIEB C[C@H](/N=C(/O)c1csc(C(C)(C)C)n1)c1cncc(F)c1 330844318 XOMZZKJKLPBAMG-VIFPVBQESA-N 307.394 4.041 30 40 DIEB CC(/C=C/c1ccc(N(C)C)cc1)=N\Nc1ccc([N+](=O)[O-])cc1 5659215 FYMBQEUWHCOCAG-FGACYFSBSA-N 324.384 4.162 30 40 DIEB O=C1/C(=C\c2ccc(O)cc2)CC/C1=C\c1cccc([N+](=O)[O-])c1 96973203 QQLPGJCBCPLXDC-MBKDJOQRSA-N 321.332 4.130 30 40 DIEB C[C@@H]1C[C@@]2(C)[C@H](CC[C@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]32)C/C1=N\O 253498553 KHGGBQIXVJTINV-NIHYUVJCSA-N 319.489 4.466 30 40 DIEB CC1CCN(c2oc([C@H]3C[C@@H]3c3ccccc3)nc2C#N)CC1 96346244 KWLCUEJHYHXIRX-CVEARBPZSA-N 307.397 4.054 30 40 DIEB CC(C)c1ccc(C2=C/C(=N/Nc3ccccc3)C(=O)O2)cc1 408725201 IIISPPUCVQBDKW-FXBPSFAMSA-N 306.365 4.176 30 40 DIEB Cc1ccc([C@@](C)(c2ccccc2)[C@@](C)(CC=O)CC(=O)O)cc1 1697519 FZEBISUMOGVKAS-LEWJYISDSA-N 324.420 4.371 30 40 DIEB CCc1nc2ccccc2c(C(=O)Oc2ccc(C#N)cc2)c1C 14124819 HTZJIALJPMCRSC-UHFFFAOYSA-N 316.360 4.197 30 40 DIEB COc1ccc(/C=C2/C/C(=C\c3ccc(OC)cc3)C2=O)cc1 18145777 MIRDYOPYSWHVBG-QJWWANOYSA-N 306.361 4.144 30 40 DIEB CN1[C@H](c2ccccc2)[C@H]2CCC[C@@H](C2=NN)[C@@H]1c1ccccc1 136525908 AZCIWMNOPWJILR-JYAXBFRTSA-N 319.452 4.145 30 40 DIEB CC[C@@H](C)n1nc(Cc2cccc3ccccc23)c(C#N)c1N 225833341 LQBLKBQFKDKNKJ-CYBMUJFWSA-N 304.397 4.052 30 40 DIEB CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc(C(=O)O)cc2)C1 408564341 YOXDKZQMAJAKNY-ZQHYZAEZSA-N 315.413 4.486 30 40 DIEB Cc1ccc(/N=C/c2ccc(N3CCOCC3)cc2C)cc1C 409094011 CHVUNNHBBOFEAX-KGENOOAVSA-N 308.425 4.199 30 40 DIEB CCO/N=C(\C)C1=C(O)C[C@@H](c2c(C)cc(C)cc2C)CC1=O 521219285 YOLQZDYRFVKBDV-NPQOUYBPSA-N 315.413 4.283 30 40 DIEB Cn1cccc1/C=N/Nc1c(Cl)cc(Cl)cc1Cl 5444601 PKVSFDPSBPTHIX-FRKPEAEDSA-N 302.592 4.431 30 40 DIEB COc1cc(/C=C/c2ccc3ccccc3n2)ccc1OCC#N 6784573 CBJMDSOQPCRBBS-RMKNXTFCSA-N 316.360 4.316 30 40 DIEB Cc1cc[n+](CC(=O)c2ccc3c(c2)-c2ccccc2C3)c(C)c1 8038421 WOFRBSIABGZTRW-UHFFFAOYSA-N 314.408 4.045 30 40 DIEB CC(=C/c1ccccc1)/C=N/N=c1/sc2ccccc2n1C 89262153 QXSJADMPQIKWRF-HQHDWSDOSA-N 307.422 4.230 30 40 DIEB O=C1/C(=C/C=C/c2ccccc2)CCC[C@H]1C(=O)C(F)(F)F 100341503 SSPFXIJJKPIGTK-KVAZYRLTSA-N 308.299 4.127 30 40 DIEB Cc1c(C(=O)O)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2 100746455 YTWZIGPOLZFHSK-MOSHPQCFSA-N 312.369 4.075 30 40 DIEB COc1ccc(C(=O)O/N=C2/CCC/C2=C/c2ccccc2)cc1 104281879 JPEHXBNJNKFMBG-WREXEKCJSA-N 321.376 4.476 30 40 DIEB Cc1cccc(Oc2c(N)cc(C#N)n2Cc2ccccc2)c1 225880026 FAZCMXNUGMDEKV-UHFFFAOYSA-N 303.365 4.091 30 40 DIEB Cc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccn1 409234189 NBUQBXRBDJWHNM-NDENLUEZSA-N 320.352 4.148 30 40 DIEB Cc1ccncc1NC(=O)c1ccc(C#Cc2ccccc2)cc1 519139385 KHAOGEWUALGWKK-UHFFFAOYSA-N 312.372 4.042 30 40 DIEB COc1cc(C(=O)/C=C/c2ccccc2)ccc1Br 575362380 JRJCHBQZPKDEIY-JXMROGBWSA-N 317.182 4.354 30 40 DIEB N#C[C@@H](Cc1ccc(OC(F)F)cc1)c1nc2ccccc2[nH]1 509523 ATFGMWVJEANVNV-GFCCVEGCSA-N 313.307 4.014 30 40 DIEB COc1ccc(/C=C\C(=O)c2ccc(Cl)cc2)c(OC)c1 5159568 RIAYIRFYWCEXLV-POHAHGRESA-N 302.757 4.253 30 40 DIEB C=CCOc1cccc(NC(=O)[C@@H](CC)Oc2ccccc2)c1 8481127 VVAGPHLGJDEARN-GOSISDBHSA-N 311.381 4.048 30 40 DIEB CC(C)[C@]12CC[C@](C)(O1)[C@@H](Oc1cccc(Cl)c1C#N)C2 13401054 QDEQYGBSWYCFFJ-YESZJQIVSA-N 305.805 4.327 30 40 DIEB C=CCOc1ccc(CN(C)C(=O)Nc2cccc(C)c2)cc1 18173718 GWPCUILOHGNIBH-UHFFFAOYSA-N 310.397 4.224 30 40 DIEB N#Cc1c(C2CC2)nc2ccc(Br)cc2c1Cl 40448552 UYDZMRDEXAFZBN-UHFFFAOYSA-N 307.578 4.400 30 40 DIEB O=C(Nc1cccc(/C=C/C(=O)c2cccs2)c1)c1ccco1 59432210 IXNGYCKSCWQNDH-CMDGGOBGSA-N 323.373 4.490 30 40 DIEB C[C@@H](C#N)CSc1ccccc1NC(=O)/C=C/c1ccco1 65453614 WXCOKFCIQRRTDK-XEHSLEBBSA-N 312.394 4.183 30 40 DIEB C[C@]12CC[C@H]3[C@@H](C[C@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 118933755 RSPVYDFKEFBSTK-BXNKJEFBSA-N 320.448 4.217 30 40 DIEB N#CCOc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 2403980 XVDMVVACNHTRQC-UHFFFAOYSA-N 311.724 4.016 30 40 DIEB biogenic CCCCCCC[C@@]1(Cl)C(=O)c2ccccc2N(C)C1=O 95676289 STNVZLITROCZQL-QGZVFWFLSA-N 307.821 4.184 30 40 DIEB COc1ccccc1/N=C(/c1ccccc1)n1nc(C)cc1C 100290381 AYWFWOPJOPXLOT-VXPUYCOJSA-N 305.381 4.135 30 40 DIEB Clc1ccc(N/N=C2\C=NN=C2c2ccc(Cl)cc2)cc1 100401584 AATUPCGDUDXKLB-XSFVSMFZSA-N 317.179 4.250 30 40 DIEB COc1ccc(C(=O)/C=C\Nc2cccc(Cl)c2C)cc1 101510861 DAFKAWDGQWERPL-KHPPLWFESA-N 301.773 4.466 30 40 DIEB Cc1ccc(Cc2c(N)cc(C#N)n2Cc2cccc(C)c2)cc1 225856023 AXJRWIPOFFNDFK-UHFFFAOYSA-N 315.420 4.198 30 40 DIEB O=C(/C=C/c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1 7335848 ZSNMIWMNIQZJQG-MDZDMXLPSA-N 310.334 4.101 30 40 DIEB N#Cc1ccccc1OCC(=O)c1cc(Cl)sc1Cl 7785502 MURJRTVCLPVBTE-UHFFFAOYSA-N 312.177 4.188 30 40 DIEB COc1cccc(/C(=N/O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)c1 13142302 DRMZBSXFRAHMSU-PSZLUKMESA-N 301.773 4.331 30 40 DIEB N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)[nH]c1=O 13468535 BBFVMZWAABSZOE-UHFFFAOYSA-N 306.752 4.234 30 40 DIEB C=CCN(C(=O)Cc1ccc(C)cc1)c1nc2ccccc2s1 14162188 OOZSIEBNDIIIMS-UHFFFAOYSA-N 322.433 4.366 30 40 DIEB CCCCOc1ccc(C2=NOC(=O)/C2=C\c2ccccc2)cc1 100245444 NMXDCRONHRYPPV-JXAWBTAJSA-N 321.376 4.210 30 40 DIEB biogenic,in-vitro C=C(C)COc1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1 219782092 OKLIUEJBGUTCQG-UHFFFAOYSA-N 309.365 4.096 30 40 DIEB CN(C)c1ccc(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1 409107453 PYMPSFSYIQCFBL-YVLHZVERSA-N 303.749 4.065 30 40 DIEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)C(C)(C)Oc1ccc(Cl)cc1 620314259 XLQVONJDLMBENM-GASCZTMLSA-N 319.832 4.207 30 40 DIEB Cc1ccc([C@](C)(c2ccccc2)[C@](C)(CC=O)CC(=O)O)cc1 1697522 FZEBISUMOGVKAS-RTWAWAEBSA-N 324.420 4.371 30 40 DIEB COc1ccccc1/C=N/OC(=O)c1ccc(C(C)(C)C)cc1 2534558 RCROCMIVIAUODI-DEDYPNTBSA-N 311.381 4.184 30 40 DIEB COc1ccc2c(c1)CC[C@@H]1C2=CC(=O)C[C@@H]1c1ccccc1 4293003 DIXQISWGQZORSL-VQTJNVASSA-N 304.389 4.398 30 40 DIEB biogenic Cc1nc(-c2ccccc2)ccc1C(=O)Nc1cccc(C#N)c1 12763345 XQLCVWHCGNZXJG-UHFFFAOYSA-N 313.360 4.181 30 40 DIEB C=CCn1c(S[C@@H]2CCCCC2=O)nnc1C1CCCCC1 48309632 SJBWPQUEOQHVMC-OAHLLOKOSA-N 319.474 4.116 30 40 DIEB COc1ccc(NC(=S)Nc2cccc(C#N)c2)cc1Cl 71761818 ROYSSSTYPDONTF-UHFFFAOYSA-N 317.801 4.029 30 40 DIEB CCOc1cc(/C=N\O)ccc1OCc1ccccc1Cl 100226762 SVXHLGSBCOADET-ZDLGFXPLSA-N 305.761 4.126 30 40 DIEB Oc1ccc(Br)cc1/C=N/c1ccc(F)c(F)c1 97794 YIRLBLIXUGKOFH-REZTVBANSA-N 312.113 4.184 30 40 DIEB N#Cc1cccc(C(=O)Nc2nc3ccc(Cl)cc3s2)c1 6331679 SZDZWWZGLVPUAL-UHFFFAOYSA-N 313.769 4.074 30 40 DIEB CNC(=O)Oc1ccccc1/C=N/Sc1ccc(Cl)cc1 17062360 FOETZLKTUUNNBV-VCHYOVAHSA-N 320.801 4.184 30 40 DIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccccc1C 408707657 QBUTVWYJBWOYSS-UHFFFAOYSA-N 318.461 4.190 30 40 DIEB COc1cc(N2CCCC2)c(OC)cc1/C=N\c1cccc(C)c1 409094791 GHJSGFBFNMABMZ-STZFKDTASA-N 324.424 4.363 30 40 DIEB C=C(C)Cn1c(SCCC)nc2sc3c(c2c1=O)CCC3 2182992 SOFWZJQIWDEMFK-UHFFFAOYSA-N 320.483 4.025 30 40 DIEB O=[N+]([O-])c1cc(/C=N/NCc2ccc(Cl)cc2)ccc1Cl 10118837 YAMOPGQTJLOKBP-GIJQJNRQSA-N 324.167 4.025 30 40 DIEB O=C1ON=C(c2cccc(Cl)c2)/C1=C/C=C/c1ccccc1 12375763 UGUSANKZQNRPAC-MAHQCVNESA-N 309.752 4.241 30 40 DIEB N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NCc1ccccc1 20446602 YPVMDKMHSHYHPU-DHZHZOJOSA-N 319.339 4.468 30 40 DIEB CCc1ccc(/N=C2/SCC(=O)N2C2CCCCC2)cc1 32114531 AOLXHADQRIKHFD-ISLYRVAYSA-N 302.443 4.145 30 40 DIEB C=CCOC(=O)c1ccc2oc(-c3ccccc3Cl)nc2c1 73634047 CYUBUYQARWUILG-UHFFFAOYSA-N 313.740 4.491 30 40 DIEB CCc1ccc(/N=C/c2cccn2-c2ccc(C(=O)O)cc2)cc1 409236987 UEDZJMLHCDJTAP-KGENOOAVSA-N 318.376 4.489 30 40 DIEB C/C(=N\Nc1cccc(C(F)(F)F)c1)c1ccc(C#N)cc1 5504661 DYYKPWGSRVAGNS-SRZZPIQSSA-N 303.287 4.413 30 40 DIEB C[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1 5850804 DEOWNWVIOCEVCD-SXLDXCKXSA-N 309.369 4.322 30 40 DIEB COc1ccccc1[C@@H](C)N(C)Cc1cn2ccccc2c1C#N 32825421 JSVZWSXAQDMTGJ-OAHLLOKOSA-N 319.408 4.013 30 40 DIEB C=C[C@]1(C)C=C2[C@@H](CC1)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@H]2O 33831854 PLKOJNUQWAKPNC-CWQWKTJFSA-N 318.457 4.177 30 40 DIEB endogenous,in-man Oc1ccc(/C=N\N=C2c3ccccc3Cc3ccccc32)cc1 96113517 GDOBCONATYDXMI-HMAPJEAMSA-N 312.372 4.168 30 40 DIEB CCCCCCCCSC(=S)N(CCC#N)CCC#N 100934575 JRIYUBNOKVMDSN-UHFFFAOYSA-N 311.520 4.494 30 40 DIEB Cc1cc(C)c(NC(=O)Cn2cc(C#N)c3ccccc32)c(C)c1 51319065 HVFQBNOMPOSDBU-UHFFFAOYSA-N 317.392 4.077 30 40 DIEB CCc1ccc(/N=C/c2ccc(OCC(=O)O)c(Cl)c2)cc1 59301992 CXBVGSARMPYJKZ-VXLYETTFSA-N 317.772 4.116 30 40 DIEB C[C@H](O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C 104346461 NQUWVDWNFTXZNH-BHZZVGFRSA-N 302.458 4.125 30 40 DIEB N=C1N=C(c2ccccc2)/C(=N/Nc2cccc(Cl)c2)S1 111910554 ILLCTMXWTTXJBM-QSOMOFNKSA-N 314.801 4.236 30 40 DIEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(N3CCCCC3)cc2)cc1 408850714 CVEHZZVPNSGZLH-RGEXLXHISA-N 324.384 4.031 30 40 DIEB C/C(=N\Nc1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1 4474901 QKDQGTSCWBVSJB-LICLKQGHSA-N 312.354 4.041 30 40 DIEB N#Cc1ccc(/C=C2/CC/C(=C\c3ccc(C#N)cc3)C2=O)cc1 8513553 ODYLRULHOVPWJX-UHWBUFEVSA-N 310.356 4.260 30 40 DIEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c4c(cccc24)CC3)c1 16431650 LMSRLUDBJMAUQO-RGVLZGJSSA-N 318.332 4.303 30 40 DIEB CCCc1nc(N2CCCC2)c(C#N)c2c1CSC(C)(C)C2 19706543 IJQXMOHDBBYXNE-UHFFFAOYSA-N 315.486 4.074 30 40 DIEB O=C1/C(=C2\Nc3cc(Cl)ccc3O2)Sc2ccccc21 100716523 VNOGBLYVVDEKEZ-PFONDFGASA-N 301.754 4.302 30 40 DIEB CSc1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)c(Cl)c1 725343304 BFLNGXYVNQIGBV-UHFFFAOYSA-N 319.062 4.015 30 40 DIEB COc1ccc(C(=O)/C=C/Oc2ccc(Cl)c(C)c2)cc1 3120684 WGWQEZDKPWKYTG-MDZDMXLPSA-N 302.757 4.432 30 40 DIEB O/N=C/[C@H](c1cccs1)c1ncc(C(F)(F)F)cc1Cl 4090750 WPNYDOBITWHMFC-NCYOTZSRSA-N 320.723 4.407 30 40 DIEB CC1=CC(C)(C)N2C(=O)/C(=N/c3ccc(O)cc3)c3cccc1c32 12407342 UTGYZGNKOLFHAP-HEHNFIMWSA-N 318.376 4.055 30 40 DIEB CN(Cc1cn2ccccc2c1C#N)[C@H]1CCCc2ccccc21 32888249 PPBJZZIYDQVANR-FQEVSTJZSA-N 315.420 4.320 30 40 DIEB N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1ccccc1Cl 103743941 IHRKPSAIDHKTSU-XSFVSMFZSA-N 318.163 4.168 30 40 DIEB Cc1ccc(S(=O)(=O)OCCC2=CC[C@H]3C[C@H]2C3(C)C)cc1 103764714 KIEYEULFYXIKJX-DOTOQJQBSA-N 320.454 4.083 30 40 DIEB Oc1cccc(/C=N/N=C(c2ccccc2)c2ccccc2)c1 3244717 VUSWALHBKFQEFI-RCCKNPSSSA-N 300.361 4.264 30 40 DIEB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(C#N)cc2)c(C)c1 6917005 HRFAMGKHOFRGNK-CQSZACIVSA-N 310.422 4.294 30 40 DIEB N#Cc1ccc(CN2CCC[C@H](c3nc4ccccc4o3)C2)cc1 24662659 GBQQBZWMDRDPQR-KRWDZBQOSA-N 317.392 4.079 30 40 DIEB CC(C)(C#N)c1c(Br)cccc1Br 91305991 MULCNFREZAHKDS-UHFFFAOYSA-N 302.997 4.013 30 40 DIEB C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 253497483 GCKMFJBGXUYNAG-BIEDPOGDSA-N 302.458 4.269 30 40 DIEB biogenic CCN(CC)c1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1 5128175 NPRUPYJRFSHBRN-VGOFMYFVSA-N 324.380 4.337 30 40 DIEB N#Cc1ccsc1NC(=O)Cc1coc2cc3c(cc12)CCC3 9316294 ZUYKMPUVZDDFSU-UHFFFAOYSA-N 322.389 4.036 30 40 DIEB Cc1[nH]c2ccc(C(=O)OCc3ccc(C#N)cc3F)cc2c1C 11204560 YSGSCGLDECQQIP-UHFFFAOYSA-N 322.339 4.153 30 40 DIEB Cc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c(C)c1 14920403 IJCRUPTZMAFAIM-CAOOACKPSA-N 304.733 4.321 30 40 DIEB CSc1nc(-c2ccccc2)c(C#N)c(N2CCCC[C@H]2C)n1 33025709 JARZQTVHDDJKHU-CYBMUJFWSA-N 324.453 4.116 30 40 DIEB Cc1ccc(N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c(C)c1 38176422 YZAUOAJMJGOHAX-CAOOACKPSA-N 319.748 4.017 30 40 DIEB Cc1csc([C@@H](C#N)C(=O)CCc2ccc3ccccc3c2)n1 54428351 RECLMSYOFQNEIL-KRWDZBQOSA-N 320.417 4.414 30 40 DIEB C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 118912522 XWALNWXLMVGSFR-MPRNQXESSA-N 300.442 4.045 30 40 DIEB biogenic,in-vitro Cc1ccc(C)c(/N=C\c2ccc(N3CCOCC3)cc2C)c1 409071634 KTCLQEVTZPGGOH-STZFKDTASA-N 308.425 4.199 30 40 DIEB COC(C#C[C@H](C(C)C)N(C)C)(c1ccccc1)c1ccccc1 1835375 XWFQEJIXGGKSKU-OAQYLSRUSA-N 321.464 4.166 30 40 DIEB CCCC(CCC)=NNS(=O)(=O)c1ccc([C@H](C)CC)cc1 17066522 OCTSLMVVZLQFTO-CQSZACIVSA-N 324.490 4.435 30 40 DIEB CCCCCCCC[S@](=O)[C@@H](C)Cc1ccc2c(c1)OCO2 40454314 ATTZFSUZZUNHBP-OYHNWAKOSA-N 324.486 4.456 30 40 DIEB in-vitro C=CCOC(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 73634086 WZEUPLVIYNGPTK-UHFFFAOYSA-N 313.740 4.491 30 40 DIEB C/C(=C\C(=O)[C@@H](C#N)c1nc2cc(Cl)ccc2s1)C1CC1 104254027 ROMMJHYULAOUPS-UVMWJGKXSA-N 316.813 4.482 30 40 DIEB Cc1cc(Cl)ccc1OCC(=O)n1cc(C#N)c2ccccc21 226362189 WRJROAIILAKYGE-UHFFFAOYSA-N 324.767 4.194 30 40 DIEB C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cccc(OC(F)F)c1 6083046 NFCIMJHAXWHFIF-VCHYOVAHSA-N 321.283 4.032 30 40 DIEB C[C@@H]1CC(C)(C)N2C(=O)/C(=N/c3ccc(O)cc3)c3cccc1c32 12406288 HMIGLVWECWRVJU-SCGHJSMSSA-N 320.392 4.145 30 40 DIEB Cc1ccc(CC(=O)[C@@H](C#N)/C(O)=N/c2c(C)cccc2C)cc1 58285677 ASYAJTVLSWLZTR-QGZVFWFLSA-N 320.392 4.151 30 40 DIEB COC(=O)c1ccc(C)c(/N=C/c2ccc(N3CCCC3)cc2)c1 147493034 GPORZCSCIRIGQI-KGENOOAVSA-N 322.408 4.132 30 40 DIEB CC(C)Cc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1 7006957 GFHCWEZWHORASE-KPKJPENVSA-N 308.377 4.479 30 40 DIEB Cc1ccc(/C=C2/S/C(=N\c3ccc(C)c(C)c3)NC2=O)o1 15013656 WNTGDVNLAHPEBY-OQLLNIDSSA-N 312.394 4.096 30 40 DIEB CC(C)COc1cccc(/C=C/C(=O)c2nn(C)cc2Cl)c1 17054824 FCKCUAYUCIZERS-BQYQJAHWSA-N 318.804 4.004 30 40 DIEB CCCCC[C@@H](CN(C)C)C(=O)/C=C\c1ccc(OC)cc1 17126408 OTANJPJTDDMPRE-IFCKCIONSA-N 303.446 4.036 30 40 DIEB Cc1ccc2c(n1)sc1c(-c3ccccc3)c(C#N)c(N)nc12 19798008 JXDFFCDUPOKUII-UHFFFAOYSA-N 316.389 4.274 30 40 DIEB CC1=CC(=C2C(=O)c3ccccc3C2=O)c2ccc(C)cc2O1 73611 KINJBLPZBNBHRX-UHFFFAOYSA-N 302.329 4.124 30 40 DIEB CCCCS/C=C1\C[C@@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C1=O)[C@@H]23 4990468 LBYJPWLLGLXJAE-BSRQJGRUSA-N 322.470 4.115 30 40 DIEB COc1cccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c1 6320158 RXMGBUGDYHCFTN-RGVLZGJSSA-N 311.772 4.343 30 40 DIEB C=CCOc1ccc(/C=N/NCc2ccccc2Cl)cc1 8811809 JRDXDCSFQBAZSB-XDHOZWIPSA-N 300.789 4.029 30 40 DIEB CC(C)=CCC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17173893 KXKSTFJRCXDCBU-PTNGSMBKSA-N 306.322 4.037 30 40 DIEB N#C[C@@H]1CCC[C@@H](Nc2ccccc2OCc2cscn2)C1 225577140 PPXINNCFLHJRBP-ZIAGYGMSSA-N 313.426 4.216 30 40 DIEB O=[N+]([O-])c1cc(/C=N\c2cccc(Cl)c2Cl)ccc1O 408904779 ONCAKDKBVICNMG-APSNUPSMSA-N 311.124 4.358 30 40 DIEB N#C[C@@H](Cc1ccccc1OC(F)F)c1nc2ccccc2[nH]1 504168 OCDDPFQXHFYTLX-GFCCVEGCSA-N 313.307 4.014 30 40 DIEB C=CCN(CC=C)[C@@H](C(=O)Cc1ccccc1)c1ccccc1 1668867 MCPPUBNEIDNOJX-OAQYLSRUSA-N 305.421 4.214 30 40 DIEB C[C@H](C#N)Sc1nc(C2CCCCC2)n(-c2ccccc2)n1 6845644 KRZKYKHSHFMXIZ-CYBMUJFWSA-N 312.442 4.319 30 40 DIEB Cc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2onc(C)c21 21660294 WTLCBDLJZROFCA-QGZVFWFLSA-N 322.408 4.492 30 40 DIEB O=C(/C=C/c1csc(Br)c1)c1ccc(O)cc1 31823856 BYJUQBCXOVTDON-LZCJLJQNSA-N 309.184 4.112 30 40 DIEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC 253535680 GCKFUYQCUCGESZ-RBFKZVKLSA-N 324.464 4.049 30 40 DIEB world COc1ccc(C=C2C(=O)c3ccccc3C2=O)c2ccccc12 92156 RUKUVPJEJNKKSA-UHFFFAOYSA-N 314.340 4.311 30 40 DIEB CCCCCCCCOc1ccc(C(=O)CCC(=O)O)cc1 2144865 SLXMWMVPAKQKJT-UHFFFAOYSA-N 306.402 4.473 30 40 DIEB C=C1C[C@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@@]1(O)C3 2558152 QFVOYBUQQBFCRH-PDURBABISA-N 318.457 4.155 30 40 DIEB in-man CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@]1(O)CCc1ccoc1 5064229 XDYGCIOWNPNVIH-HOJAQTOUSA-N 316.441 4.305 30 40 DIEB biogenic,in-vitro CO/N=C1/C[C@H](C)Cc2nnc(-c3ccc(Cl)c(C)c3)cc21 6268024 SROVBKHHLXJYRF-LGTIGEJYSA-N 315.804 4.038 30 40 DIEB C=CCNC(=O)c1ccccc1-c1ncc(-c2ccccc2F)o1 12913530 NJVFFZGHQLOWHD-UHFFFAOYSA-N 322.339 4.064 30 40 DIEB Cc1cccc(C(=O)/C=C\Nc2cc(C(=O)O)ccc2Cl)c1 16349026 UKNFPKUARRAPIT-FPLPWBNLSA-N 315.756 4.155 30 40 DIEB C=C(Br)CCc1ccc(F)c(Br)c1 952958833 YQENOWSSCOQBDE-UHFFFAOYSA-N 307.988 4.429 30 40 DIEB COc1cc(C#N)ccc1OCC(=O)c1ccc(C(C)(C)C)cc1 4493964 BSDJTVIZDWXMTP-UHFFFAOYSA-N 323.392 4.126 30 40 DIEB CSc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 4517615 MWXFTCKQFFNPJX-UHFFFAOYSA-N 314.435 4.083 30 40 DIEB COc1ccc(Cl)cc1/C=N/NCc1ccc(Cl)cc1 10118995 UUKFLGVIAFMWIK-VXLYETTFSA-N 309.196 4.126 30 40 DIEB COc1ccc(OC)c(C(=O)/C=C/Nc2c(C)cccc2C)c1 51318558 UJYSDASLDZXULB-ZHACJKMWSA-N 311.381 4.129 30 40 DIEB C=CCOC(=O)c1ccc2nc(-c3ccccc3F)sc2c1 73635081 ZVYHANHWASMVIN-UHFFFAOYSA-N 313.353 4.445 30 40 DIEB C/C(=N\Nc1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1 4925665 PWCANXXMADZQCP-VXLYETTFSA-N 323.274 4.450 30 40 DIEB CC(=O)/C(=N\Nc1ccccc1)Sc1cccc2cccnc12 12363966 WELSMVLUXXTQGR-DYTRJAOYSA-N 321.405 4.342 30 40 DIEB Cc1cc(OCc2ccccc2)ccc1NC(=O)C(C)(C)C#N 71910060 FGDMOPLDBLOIOE-UHFFFAOYSA-N 308.381 4.062 30 40 DIEB Cc1nc(-c2cccc(NCc3cc(C#N)n(C)c3C)c2)oc1C 95428759 FOWRFICTNVYCNV-UHFFFAOYSA-N 320.396 4.089 30 40 DIEB OC(Cc1ccc(Cl)s1)=Nc1cccc2c1OCC[C@@H]2O 330032459 NIOBIOUIZDYENA-LBPRGKRZSA-N 323.801 4.048 30 40 DIEB CC(=O)Nc1ccc(/N=C\c2ccc(N3CCCCC3)cc2)cc1 408854780 BCNGVFGTAJGOCG-QNGOZBTKSA-N 321.424 4.386 30 40 DIEB N#Cc1c(NC(=O)c2ccc(Cl)s2)sc2c1CCCC2 263534 FXKVSFJVALLTJD-UHFFFAOYSA-N 322.842 4.466 30 40 DIEB COc1ccc(N[C@H](C#N)c2ccc(Br)cc2)cc1 524796 OEOGCFDPHIBLAZ-OAHLLOKOSA-N 317.186 4.134 30 40 DIEB COc1cccc(/C(=N/O)[C@H]2C[C@H]2c2ccc(Cl)cc2)c1 5527404 DRMZBSXFRAHMSU-ONZJVTRZSA-N 301.773 4.331 30 40 DIEB Cc1ccc(O)c(/C=N/c2ccc(Cc3ccncc3)cc2)c1 6266450 SPRFOKLYCLKSQW-HYARGMPZSA-N 302.377 4.437 30 40 DIEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3onc(C)c32)cc1 13122185 MKNSEEOXNGWJDZ-QGZVFWFLSA-N 322.408 4.492 30 40 DIEB N#Cc1ccc(Oc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 14637148 DSDJZAFZSSFWKM-UHFFFAOYSA-N 308.215 4.278 30 40 DIEB Cc1cc(NCc2cccc(C#N)c2)ccc1Br 19908093 WICNULHIESKAKH-UHFFFAOYSA-N 301.187 4.241 30 40 DIEB C=C(C)COc1cccc(C(=O)N2CCCc3ccccc32)c1 219785018 ZZKPPYYKKZRIEL-UHFFFAOYSA-N 307.393 4.235 30 40 DIEB O=C(O/N=C1\CCCc2c1[nH]c1ccccc21)c1cccs1 1402270 PNZYFMPLVSJDLI-XMHGGMMESA-N 310.378 4.127 30 40 DIEB C=C1CC[C@@H]2[C@@](C)(C(N)=O)CCC[C@]2(C)[C@H]1CCc1ccoc1 4061324 URHREARJCYLNNG-XEYPJELSSA-N 315.457 4.476 30 40 DIEB biogenic N#CCSc1nc2cc(Cl)ccc2n1Cc1ccccc1 4221119 DPPKFHSZRAXECR-UHFFFAOYSA-N 313.813 4.354 30 40 DIEB C=CCN(C(=O)Nc1ccc2oc(C)nc2c1)c1ccccc1 479336 XQWOFMZOCCGSDQ-UHFFFAOYSA-N 307.353 4.361 30 40 DIEB CCC1=C(c2ccccc2)[C@@](O)(c2ccccc2)[C@H](CC)C1=O 1641171 KGUWKIWUSQALLK-WIYYLYMNSA-N 306.405 4.347 30 40 DIEB O=C1C(Cl)=C(SCc2ccccc2)C(=O)c2ccccc21 1756561 MZJPVYZIMKYPCN-UHFFFAOYSA-N 314.793 4.449 30 40 DIEB CCOc1cccc(/C=N/Nc2ccccc2C(F)(F)F)c1O 4933823 DCMGYLBLBHHINY-KEBDBYFISA-N 324.302 4.256 30 40 DIEB Cc1cc(C)c2c(c1)/C(=N/Nc1nc3ccccc3[nH]1)CCC2 12970938 JHOAPIPYCCZQIF-CJLVFECKSA-N 304.397 4.332 30 40 DIEB C=CCN(Cc1ccc(OC)cc1)Cc1cccc2cccnc12 95360986 YLHOODZWQMOOAB-UHFFFAOYSA-N 318.420 4.432 30 40 DIEB N#Cc1csc(CNc2cccc(NC(=O)c3ccoc3)c2)c1 95428906 CTUMIMNLCVLPGM-UHFFFAOYSA-N 323.377 4.077 30 40 DIEB COc1cc(/C=C2/CCc3ccccc3C2=O)cc(Cl)c1O 96766585 YCKJPLBEXHMHSX-JYRVWZFOSA-N 314.768 4.267 30 40 DIEB Cc1cccc(Cn2c(C#N)cc(N)c2Oc2ccc(F)cc2)c1 225882899 BDLARPWWNNYZFS-UHFFFAOYSA-N 321.355 4.230 30 40 DIEB C=CCn1c(C)cc(C2=NN=C(Nc3ccccc3)SC2)c1C 6235847 RFPFEJOMCCNNOK-UHFFFAOYSA-N 324.453 4.210 30 40 DIEB Cc1cc([C@@H]2CCCN2c2ccc(C#N)c(C(F)(F)F)c2)no1 67349328 DRLKANIBOPBGEP-HNNXBMFYSA-N 321.302 4.215 30 40 DIEB C[C@@H](CC(=O)[C@H](C#N)c1nc2ccccc2o1)c1ccccc1F 71862770 WTXYLNXXCVYMOY-JSGCOSHPSA-N 322.339 4.337 30 40 DIEB N#CCc1cn(-c2cccc(Br)c2)c2ccccc12 95915571 FXCQNHMDSKMWMZ-UHFFFAOYSA-N 311.182 4.459 30 40 DIEB Cc1cccc2c1NC(=O)/C2=N\Nc1cc(Cl)cc(Cl)c1 223730885 XVEWTMPSPBTAKF-UHFFFAOYSA-N 320.179 4.070 30 40 DIEB C=CCOc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cn1 225931054 NNDQWHUQUOSSOT-UHFFFAOYSA-N 322.408 4.097 30 40 DIEB COc1cc(C)c(/C=N/c2ccccc2SC)cc1OC 408548950 OBIGDSVNPQEYLH-WOJGMQOQSA-N 301.411 4.485 30 40 DIEB Cc1cc(C)c2c(c1)C/C(=C/c1cccc(C)c1C(=O)O)C2=O 1647221 RHFJCBIRRMHCST-SXGWCWSVSA-N 306.361 4.132 30 40 DIEB CCCCCCCOc1ccc(C(=O)CCCC(=O)O)cc1 2579995 FSKCXSYGBLWGTC-UHFFFAOYSA-N 306.402 4.473 30 40 DIEB O=C(/C=C/c1csnn1)c1ccc(OCc2ccccc2)cc1 40139687 GVPNIKANJGISQU-DHZHZOJOSA-N 322.389 4.013 30 40 DIEB C=CCc1cc(OC)c2c(c1)[C@H](C)[C@H](c1ccc3c(c1)OCO3)O2 49181130 JETDBUNSPWMQCY-HXPMCKFVSA-N 324.376 4.390 30 40 DIEB biogenic,in-vitro CCOC(=O)c1ccccc1/N=C\c1c(O)ccc2ccccc12 100248234 KDKYSIKLYAPHBH-BKUYFWCQSA-N 319.360 4.473 30 40 DIEB CCCCCCCCc1nnc(NC(=O)c2ccccn2)s1 102937423 ZTGFWYISLMWRKK-UHFFFAOYSA-N 318.446 4.088 30 40 DIEB COc1cc([N+](=O)[O-])ccc1N=Cc1ccc2ccccc2c1O 254385041 OSXKIPLYPCLDKU-UHFFFAOYSA-N 322.320 4.213 30 40 DIEB Cc1ccc(N=Cc2c(C(F)(F)F)nn(C)c2Cl)cc1 575627126 GWUMFKNZALDMEZ-UHFFFAOYSA-N 301.699 4.151 30 40 DIEB N#Cc1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2 239131 GQVJENJJIZUHEX-UHFFFAOYSA-N 316.813 4.404 30 40 DIEB C/C(=N/NC(=S)Nc1ccccc1)c1ccc(Cl)cc1 365951 APWYTJSHGGPJOA-WQRHYEAKSA-N 303.818 4.051 30 40 DIEB N#Cc1c(/N=C/c2cn[nH]c2-c2ccccc2)sc2c1CCC2 1266841 KJXZQLHULSOURO-KEBDBYFISA-N 318.405 4.249 30 40 DIEB N#Cc1sc2ccccc2c1OCc1ccc([N+](=O)[O-])cc1 1383227 BHMNLUULXPVJFJ-UHFFFAOYSA-N 310.334 4.260 30 40 DIEB Cc1c(C#N)sc2c(-c3ccccc3)nnc(N3CCCC3)c12 8782844 CDCZUHNGIJSGIX-UHFFFAOYSA-N 320.421 4.139 30 40 DIEB CN(C)/N=C1\CCCC[C@H]1C(O)(c1ccccc1)c1ccccc1 17175818 GHABZPGWMZILRE-ABDBUPHLSA-N 322.452 4.030 30 40 DIEB CC(C)(C)c1ccc2c(c1)c1c3n2CCN(CC#N)[C@H]3CCC1 26907361 YVUGUXFUALDTOD-SFHVURJKSA-N 307.441 4.155 30 40 DIEB N#Cc1cccc(CSc2nnc(-c3ccc(F)cc3)o2)c1 8811261 AUTMLDKLZIVNAJ-UHFFFAOYSA-N 311.341 4.040 30 40 DIEB CC[C@H]1CCc2c(C#N)c(N)c(C#N)c(-c3ccccc3)c2C1 16636866 BSSXXQUYULRJGE-ZDUSSCGKSA-N 301.393 4.194 30 40 DIEB Oc1ccccc1/C=N/c1c(-c2ccco2)nc2ccccn12 18102463 DBHUVHSADUHVTP-XDHOZWIPSA-N 303.321 4.051 30 40 DIEB C[C@@H](NCc1ccc(N(C)CCC#N)cc1)c1ccc(F)cc1 25261513 ZFLPMDMOQYAXDI-OAHLLOKOSA-N 311.404 4.026 30 40 DIEB CC(C)NC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 32831778 GLGLBJWQCYSCED-MDWZMJQESA-N 308.381 4.113 30 40 DIEB C[C@H](Nc1cccc(F)c1C#N)c1ccc(NC(=O)C2CC2)cc1 45026801 XINDCAXENJZVLV-LBPRGKRZSA-N 323.371 4.219 30 40 DIEB CCCC(=O)Nc1cccc(NCc2ccccc2C#N)c1C 58441751 JWUCSQSZGNREFI-UHFFFAOYSA-N 307.397 4.217 30 40 DIEB C=CCOc1cccc(NC(=S)N[C@H](C)c2ccccc2)c1 138873350 LYWNGRQQVIOTNT-CQSZACIVSA-N 312.438 4.299 30 40 DIEB C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([CH]C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 100201774 FFHVOFUWYPAQBK-OBSQVIHJSA-N 315.477 4.352 30 40 DIEB COc1cc(OC)c(/C=N/c2oc(C)c(C)c2C#N)cc1Cl 408587429 FWFUNMFXGCYFCX-UFWORHAWSA-N 318.760 4.189 30 40 DIEB CC(=O)Nc1ccc(/C=N/c2cccc(C(F)(F)F)c2)cc1 2147376 SWOAPDCGABKMQF-KEBDBYFISA-N 306.287 4.414 30 40 DIEB C=CCN(CC=C)Cc1ccc(OCc2ccccc2)c(OC)c1 4599351 ZHVPNGGQLVTVOP-UHFFFAOYSA-N 323.436 4.448 30 40 DIEB Cc1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1 5335605 TWZKHMLZYZJZFW-MDWZMJQESA-N 305.377 4.018 30 40 DIEB COc1ccc(C(=O)c2ccccc2-c2ccc(C#N)cc2)cc1 26897580 BBUVWZVVDZZMKE-UHFFFAOYSA-N 313.356 4.465 30 40 DIEB C=C(Cl)CS(=O)(=O)Cc1ccccc1Oc1ccccc1 58210894 WEVSNZMGZGLIOR-UHFFFAOYSA-N 322.813 4.146 30 40 DIEB N#Cc1cc(Br)ccc1OCc1cccc(F)c1 105710828 GKTQQIPLCINWPW-UHFFFAOYSA-N 306.134 4.039 30 40 DIEB C[C@@H](CCc1ccccc1)NC(=S)Nc1ccc(CC#N)cc1 225513320 WOHSSGGUDMOGHU-HNNXBMFYSA-N 323.465 4.060 30 40 DIEB O=C(/C=C\NCc1ccc(C(F)(F)F)cc1)c1ccccc1 4262711 HEQDGXJTCVUNCU-KHPPLWFESA-N 305.299 4.192 30 40 DIEB O/N=C1\CC/C=C/CC/C=C/CC[C@H]1SC1=NCCS1 5535510 NOMMIJASTOZFRS-KBNKEYBISA-N 310.488 4.488 30 40 DIEB Cc1ccc(/C=C/C(=O)c2nc3ccccc3s2)cc1[N+](=O)[O-] 13001901 CNUTUWVQCIDNKS-CMDGGOBGSA-N 324.361 4.409 30 40 DIEB CCCCC(=O)[C@@H](C#N)c1nc(-c2ccc(OC)cc2)cs1 58307486 MPYAOJPHFRESHY-CQSZACIVSA-N 314.410 4.185 30 40 DIEB Oc1ccccc1/C=N/c1ncc(C(F)(F)F)cc1Cl 100355052 BMYHQEKGIRCDMV-NGYBGAFCSA-N 300.667 4.210 30 40 DIEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1(C)CCCCC1 4381054 WVDXTNSTIXFKMF-WJDWOHSUSA-N 320.349 4.261 30 40 DIEB O=C1/C(=C/c2cccc(Cl)c2Cl)Cc2c1ccc(O)c2O 89768056 ALUGNGCMUZZCSE-RMKNXTFCSA-N 321.159 4.227 30 40 DIEB N#C[C@H](NC(=O)OCc1ccccc1)c1ccc2ccccc2c1 96295506 FNVRCYNTVYXCQQ-IBGZPJMESA-N 316.360 4.331 30 40 DIEB CC(=O)Nc1ccc(/N=C\c2c(C)n(C)c3ccccc23)cc1 408817406 XRBFOKKSRHAYKM-NDENLUEZSA-N 305.381 4.196 30 40 DIEB Cc1ccc(Cl)cc1/N=C/c1ccc(N2CCOCC2)cc1 409106345 RKGDVJKINLPRED-DEDYPNTBSA-N 314.816 4.236 30 40 DIEB CC(C)(C)OC(=O)OCCC(F)(C(F)(F)F)C(F)(F)F 1083809092 CJGYDTITMMYZSA-UHFFFAOYSA-N 314.197 4.161 30 40 DIEB O=[N+]([O-])c1ccc(/C=N/c2ccccc2Br)cc1 361902 RTHMMDXKBZGVAJ-OQLLNIDSSA-N 305.131 4.108 30 40 DIEB CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1cccc(Cl)c1 1422967 IRKOLUKBESMAJA-GFCCVEGCSA-N 304.773 4.014 30 40 DIEB CC/N=C1\S/C(=C\c2ccc(C(C)C)cc2)C(=O)N1CC 5552163 DXKONQIKAJURGX-NPAMKKHASA-N 302.443 4.122 30 40 DIEB CCOc1ccc(/C=N/Nc2ccc(Cl)cc2)cc1OC 5654161 BMCSNQRKXQFENI-WOJGMQOQSA-N 304.777 4.193 30 40 DIEB COc1ccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)cc1 5936676 LNPFLEJVYKOQCQ-GIJQJNRQSA-N 310.184 4.233 30 40 DIEB CC1(C)CCc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1 5963645 UDSAJERKQRQHJR-WEVVVXLNSA-N 324.376 4.098 30 40 DIEB biogenic,in-vitro C[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(C#N)cc1 32923537 UHSGURPZGPGKBV-JTQLQIEISA-N 301.733 4.293 30 40 DIEB CCc1cccc(/N=C/c2cc(Br)ccc2O)c1 100037596 GJOBWBLIUFJOGH-LICLKQGHSA-N 304.187 4.468 30 40 DIEB N#Cc1c(-c2ccccc2)noc1/C=C/Nc1ccc(O)cc1F 100324642 LGEAEWHDSGDHIX-CMDGGOBGSA-N 321.311 4.141 30 40 DIEB C/C(=N\Nc1nc2ccccc2o1)c1ccc(OC(F)F)cc1 4965915 OLOSODXAVLJHBQ-KEBDBYFISA-N 317.295 4.265 30 40 DIEB O=C(/C=C/c1ccc2c(c1)OCCO2)c1cccc(Cl)c1 5512249 LWKASZCVGDADSF-GQCTYLIASA-N 300.741 4.007 30 40 DIEB COCC/C(=N/c1c(Cl)cccc1Cl)NC(C)(C)C 5713436 RJMQOWFHBPQMCP-UHFFFAOYSA-N 303.233 4.448 30 40 DIEB Clc1ccc(-c2csc(N/N=C/c3cccnc3)n2)cc1 6225995 CQOKTEJQLSCHFO-GIJQJNRQSA-N 314.801 4.305 30 40 DIEB Cc1noc2c1[C@@H](c1ccsc1)C1=C(CC(C)(C)CC1=O)N2 20734252 MWCCEXMYWSFQSS-CQSZACIVSA-N 314.410 4.245 30 40 DIEB N#C[C@@H]1CCC[C@H](Nc2ccccc2OCc2cscn2)C1 225577085 PPXINNCFLHJRBP-KGLIPLIRSA-N 313.426 4.216 30 40 DIEB Cc1nn(-c2ccccc2)c(C)c1/N=C/c1ccc(N(C)C)cc1 408976186 QDGZIPBBBJDKGN-KGENOOAVSA-N 318.424 4.306 30 40 DIEB CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 58316 HETLUNBJOGPUSE-UHFFFAOYSA-N 300.330 4.422 30 40 DIEB Cc1ccc2nc(N/N=C/c3ccc(N(C)C)cc3)cc(C)c2c1 5006886 UTPRMRZCECAXRH-FYJGNVAPSA-N 318.424 4.364 30 40 DIEB O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C/c1ccccc1 5610646 SIEULPBXBDVBDD-GXDHUFHOSA-N 314.797 4.232 30 40 DIEB CC(C)=NNc1nc2c(C)cc(Br)c(C)c2s1 45957891 BWHHQKKOLDSADP-UHFFFAOYSA-N 312.236 4.483 30 40 DIEB COc1cc(Br)cc(/C=N/c2ccc(F)cc2)c1O 100318841 LNJWIBREDXCBRL-CAOOACKPSA-N 324.149 4.053 30 40 DIEB CCn1c(C)cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c1C 409091480 USTLPZPICHINOY-RQZCQDPDSA-N 305.765 4.437 30 40 DIEB O=C1C=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 36399 DSCHUUYMIDLFGF-UHFFFAOYSA-N 317.266 4.080 30 40 DIEB COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1O 59737 FPJYXRVLXXYZOX-RQZCQDPDSA-N 320.186 4.222 30 40 DIEB C=CC[n+]1c(-c2ccccc2)csc1Nc1ccc(O)cc1 1455090 YURUQTAGDWBNTK-UHFFFAOYSA-O 309.414 4.338 30 40 DIEB Cc1ccc(C)c(C2=NN/C(=N\c3ccccc3F)SC2)c1 7849301 HTNYRRXLHISJLV-UHFFFAOYSA-N 313.401 4.171 30 40 DIEB CCn1c(C)c(/C=N/NCc2ccccc2OC)c2ccccc21 20762087 JUWHYBSAPKGKMC-HYARGMPZSA-N 321.424 4.102 30 40 DIEB CCCc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl 225856474 AXYFWSONXJDXGH-UHFFFAOYSA-N 308.212 4.250 30 40 DIEB CCC(C)(C)[C@@H]1CCC(=O)/C(=C/NCc2ccc(OC)cc2)C1 408563618 QJQVMTSCEGEJIE-FYPAKXHLSA-N 315.457 4.474 30 40 DIEB CCOc1ccc(Cl)cc1/C=N\c1cccc([N+](=O)[O-])c1 409107457 PZZBIMKFUMMSOY-YVLHZVERSA-N 304.733 4.398 30 40 DIEB C=CCc1cc(CNc2ccc(OC)cc2)cc(OCC)c1O 409118889 VCNDFSGQKSVIAI-UHFFFAOYSA-N 313.397 4.140 30 40 DIEB CSc1ccccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F 575358657 LUZWFIGXKSFGCD-UHFFFAOYSA-N 320.229 4.424 30 40 DIEB COc1ccccc1CNc1oc(-c2ccc(C)cc2)nc1C#N 3293013 DBTBTWPPNXDGQU-UHFFFAOYSA-N 319.364 4.142 30 40 DIEB CCOC(=O)c1c(/N=C/c2ccc(C)cc2O)sc(C)c1C 4833772 QVNSSZKERJZOFE-GIJQJNRQSA-N 317.410 4.306 30 40 DIEB CC1=CC(=O)[C@H]2C(C)(C)CCC[C@@]2(C)[C@]1(O)CCc1ccoc1 5064233 XDYGCIOWNPNVIH-SXLOBPIMSA-N 316.441 4.305 30 40 DIEB O=[N+]([O-])c1cc(/C=N/O)ccc1Sc1ccc(Cl)cc1 100329157 MDDDHPZZRKOTJH-OVCLIPMQSA-N 308.746 4.208 30 40 DIEB C=CCOC(=O)c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 226235358 VVAPSOGFULROCJ-UHFFFAOYSA-N 312.756 4.226 30 40 DIEB C(=N/CC12CC3CC(CC(C3)C1)C2)\c1ccc2c(c1)OCCO2 7986630 IBIUIGVCZNHFMA-CIAFOILYSA-N 311.425 4.093 30 40 DIEB CC(C)Oc1cccc(/C=N/NCc2ccc(Cl)cc2)c1 10119028 QJAUXJOVWBRGPN-UDWIEESQSA-N 302.805 4.251 30 40 DIEB Cc1ccc(C)c(N/C(S)=N\N=C2\CCc3ccccc32)c1 13138404 UZRRJJANYJUJRN-SILNSSARSA-N 309.438 4.352 30 40 DIEB C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(CO)[C@@H](O)CC[C@]23C)C1 34235868 NFUDIHFRVVFXHZ-APNJTCTJSA-N 304.474 4.085 30 40 DIEB biogenic,in-vitro CC1CCN(c2oc(-c3ccccc3Cl)nc2C#N)CC1 4327189 KGSWYOABRZQXQH-UHFFFAOYSA-N 301.777 4.103 30 40 DIEB Cc1ccc(F)cc1/N=C/c1cc(Br)ccc1O 5287300 PRVHEOVRDFSYEO-CAOOACKPSA-N 308.150 4.353 30 40 DIEB C=CCN(CC=C)Cc1c(C)nc2c(C)c(Cl)ccc2c1O 8717149 WTMCBTLYBVCPLQ-UHFFFAOYSA-N 316.832 4.385 30 40 DIEB CCCCCCC(=O)/C=C\c1cc(OC)c(OC)cc1OC 17123702 MAJLXUNYAAFIDI-KHPPLWFESA-N 306.402 4.265 30 40 DIEB N#Cc1c(N2CCCCC2)nc(-c2ccco2)c2c1CCCC2 20827534 VMGHAIWCWXWUTK-UHFFFAOYSA-N 307.397 4.082 30 40 DIEB Cc1ccccc1-c1noc([C@H](C)Oc2cccc(C#N)c2)n1 72283248 DEXQRKQQQKWJKF-ZDUSSCGKSA-N 305.337 4.057 30 40 DIEB C[C@@H](CC#N)N(C)C(=O)Nc1ccc(OCc2ccccc2)cc1 84636669 HWOAPTURRCAYGU-HNNXBMFYSA-N 323.396 4.031 30 40 DIEB CCn1c2ccc(/C(C)=N\O)cc2c2cc(/C(C)=N/O)ccc21 96901717 SMADFIJMWGFTLC-UHWBUFEVSA-N 309.369 4.211 30 40 DIEB O=C(O)COc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl 409201095 LUCQDHSHJVPNDV-QGMBQPNBSA-N 324.163 4.207 30 40 DIEB CCOc1ccc(/C=C2\Cc3ccccc3C2=O)cc1OCC 247938 XAYBSQDMWQPXRG-LFIBNONCSA-N 308.377 4.306 30 40 DIEB C=CCS/C(=N\C#N)S/C=C/C(=O)c1ccc(F)cc1 5377481 LAKNONGWLGKEOQ-RRYROPAKSA-N 306.387 4.012 30 40 DIEB CC[C@@H](C)c1ccc(NC(=O)COc2ccccc2C#N)cc1 6618845 DCWAJSRJVMVXBH-CQSZACIVSA-N 308.381 4.089 30 40 DIEB N#Cc1ccccc1CN(Cc1ccccc1)Cc1ccco1 12819917 QRQXCDBBUZWYRY-UHFFFAOYSA-N 302.377 4.354 30 40 DIEB C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1/C(=O)OC[C@H]1O 39027085 WCYYIFXENZTEHA-IEVCPYEKSA-N 318.457 4.019 30 40 DIEB biogenic N#Cc1cc(N)c(Oc2ccccc2)n1Cc1ccccc1Cl 225878866 JIQIREVAWZQJTO-UHFFFAOYSA-N 323.783 4.436 30 40 DIEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1ccccc1Cl 408980215 PWBODCDPCCWSOU-UHFFFAOYSA-N 305.768 4.523 30 40 DIEB N#Cc1c(/N=C/c2ccccc2[N+](=O)[O-])sc2c1CCCC2 267155 XUMITJWEOHFJIL-VCHYOVAHSA-N 311.366 4.157 30 40 DIEB O=C(Nc1ccccc1)O/N=C1\CCCc2c1[nH]c1ccccc21 1402254 NJLYNWZIRWDLSC-OQKWZONESA-N 319.364 4.457 30 40 DIEB Cc1sc2ncnc(SCc3ccccc3C#N)c2c1C 3542362 JZOSBTDIXQKAJN-UHFFFAOYSA-N 311.435 4.472 30 40 DIEB Cc1ccc(Nc2nnc(SCCC#N)s2)cc1Cl 8354379 OQOMPLIMWJKQJH-UHFFFAOYSA-N 310.835 4.249 30 40 DIEB C=CCc1cc(OC)c2c(c1)[C@@H](C)[C@@H](c1ccc3c(c1)OCO3)O2 49181121 JETDBUNSPWMQCY-BLVKFPJESA-N 324.376 4.390 30 40 DIEB biogenic,in-vitro C=C[C@@]1(C)C[C@@H]2CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)C2=CC1=O 72320550 VNOMXNULTAUIDL-ADRVDLLCSA-N 316.441 4.385 30 40 DIEB biogenic,in-vitro Cc1ccc(/N=C2\S/C(=C/c3cccs3)C(=O)N2C)cc1 100259423 LIXXVCGZEHURAV-CRPPYINASA-N 314.435 4.290 30 40 DIEB COc1cc(Br)cc(OC)c1/N=C\c1ccccc1 104207994 IOEFDDICSQBDBD-YVLHZVERSA-N 320.186 4.217 30 40 DIEB C=CCN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S 5382761 RKPURFGATCYBHR-PTNGSMBKSA-N 311.431 4.227 30 40 DIEB CC(C)(C)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1 8774472 QGYLEGURKBPMGB-CPNJWEJPSA-N 317.502 4.115 30 40 DIEB CCCCCCCCCc1ccc(OCCOCCO)cc1 38141475 BLXVTZPGEOGTGG-UHFFFAOYSA-N 308.462 4.367 30 40 DIEB in-vitro CCCCCCCC[S@@](=O)[C@H](C)Cc1ccc2c(c1)OCO2 43064895 ATTZFSUZZUNHBP-QRQCRPRQSA-N 324.486 4.456 30 40 DIEB in-vitro Cc1ccc(C/N=C/c2cc(Br)ccc2O)cc1 57411884 HJEKWQUZJXVKRD-LICLKQGHSA-N 304.187 4.082 30 40 DIEB CCCCCCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1 97966243 VRELRJCWCCYJHW-GHRIWEEISA-N 301.386 4.352 30 40 DIEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1cccc(C(F)(F)F)c1 665131897 PIAMLUAQPJXSSE-OKILXGFUSA-N 310.319 4.420 30 40 DIEB C[C@H](CCCc1ccccc1)NC(=O)Nc1ccccc1C#N 9517178 MQJSKZYPLDBJPM-OAHLLOKOSA-N 307.397 4.091 30 40 DIEB C=CC[C@]1(O)C[C@H](c2ccco2)N[C@H](c2ccco2)[C@H]1CCC 13110719 HAJGRIJELRSGMX-LTDCPUDJSA-N 315.413 4.372 30 40 DIEB C=CCOc1cccc(NC(=O)Cc2ccc(Cl)cc2F)c1 224638015 SYRLNEVWCYNSKC-UHFFFAOYSA-N 319.763 4.225 30 40 DIEB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(=O)C=Cc1ccccc1 2049241049 SODPQZYHRWLODB-SUMDDJOVSA-N 314.425 4.273 30 40 DIEB Cc1sc2ncnc(N/N=C/c3ccccc3Cl)c2c1C 4680324 BNEKPOIOOAWTRI-FBCYGCLPSA-N 316.817 4.408 30 40 DIEB N#Cc1ccccc1-c1ccccc1C(=O)NC1CCCCC1 7276513 UIILGASQNHNTAG-UHFFFAOYSA-N 304.393 4.288 30 40 DIEB N#CCCCSc1nc2cc(Cl)c3cccnc3c2o1 40544882 RUZUUVLDJSNLPQ-UHFFFAOYSA-N 303.774 4.425 30 40 DIEB C=CCc1ccc(OC)c(O[C@@H](C)c2nc3ccccc3[nH]2)c1 76555426 WIILWTIRHKFPEW-ZDUSSCGKSA-N 308.381 4.440 30 40 DIEB CC(C)Cn1c(C#N)cc(N)c1Sc1ccc(Cl)cc1 225888781 UILBNTBTPVFGJJ-UHFFFAOYSA-N 305.834 4.403 30 40 DIEB Cc1ccc(C(=O)CSc2nc3c(cc2C#N)CCCC3)cc1 58761 CKCIUGHWMFNIKF-UHFFFAOYSA-N 322.433 4.116 30 40 DIEB COc1cc(OC)c(/C=N/c2ccccc2)cc1Br 69666 LMODWLUUINCBRP-LICLKQGHSA-N 320.186 4.217 30 40 DIEB COc1cc(/C=C/C(=O)c2ccccc2F)cc(Cl)c1OC 7741290 OXVFVPGDZBMJFG-BQYQJAHWSA-N 320.747 4.392 30 40 DIEB CCN(CCC#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 75572656 KHPKNJCCXIKWSP-UHFFFAOYSA-N 319.714 4.126 30 40 DIEB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC#N)(C4)C2)C3)cc1C 100902733 BFLDCRVSDKFNEA-FBIZOPLVSA-N 323.436 4.208 30 40 DIEB CC[C@H](NC(=S)Nc1ccc(CC#N)cc1)c1ccccc1 225479871 KCWORVLJIIRJFU-KRWDZBQOSA-N 309.438 4.190 30 40 DIEB C=CCOc1ccc(NC(=S)NC2(C3CC3)CCCC2)cc1 225868335 PLMTUPQHNPXURT-UHFFFAOYSA-N 316.470 4.261 30 40 DIEB O=C(/C(=N/OCc1ccccc1)c1ccccc1)c1ccccc1 1587892 STPVFPULFIBVFB-LSDHQDQOSA-N 315.372 4.490 30 40 DIEB O=C1CCCC(=O)C1=CNc1ccc2c(c1)oc1ccccc12 4092334 DDQOTUMBOPSADG-UHFFFAOYSA-N 305.333 4.204 30 40 DIEB C=CCSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1 6621847 VKAMARZTQUCRGI-UHFFFAOYSA-N 323.421 4.221 30 40 DIEB CN1C=C/C(=C\C=N\c2ccc(C(=O)O)cc2)c2ccccc21 17186076 JECPTRITCLZXPB-LRTDHGKOSA-N 304.349 4.134 30 40 DIEB C=CCOC(=O)c1ccc(OCc2cccc(F)c2)c(Cl)c1 216813355 OTXDUAJFHPIOGX-UHFFFAOYSA-N 320.747 4.401 30 40 DIEB C=CCOC(=O)c1ccc(C)c(-c2cc3ccccc3oc2=O)c1 216936413 PXYPCGCVFKPYMA-UHFFFAOYSA-N 320.344 4.111 30 40 DIEB COC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 295232 HHKKCEBYWYGKEP-UDWIEESQSA-N 305.333 4.083 30 40 DIEB C[C@@H]1C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1 4187407 QZQMRHWXUFKJAW-QTFVRGKZSA-N 320.349 4.117 30 40 DIEB N#Cc1ccc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1 6332958 MFNVFDQHONRQBR-UHFFFAOYSA-N 322.698 4.065 30 40 DIEB N#C[C@@H](C(=O)c1ccc(F)c(F)c1)c1nc2ccccc2s1 47365239 COZCGGVINFWDTF-JTQLQIEISA-N 314.316 4.065 30 40 DIEB O=[N+]([O-])c1cc(/N=C/c2ccc(N3CCCC3)o2)ccc1Cl 59138142 OZAGWXIMRMGBJL-LICLKQGHSA-N 319.748 4.192 30 40 DIEB CCN(Cc1cccc(N[C@H](C)c2cccc(C#N)c2)c1)C(C)=O 97045633 RYYGOSZGUSHGRP-OAHLLOKOSA-N 321.424 4.100 30 40 DIEB O=C(/C=C/c1ccccc1)O/N=C1\CCSc2ccccc21 478602 DHFOPLHRTRFZCI-WEGNKRRCSA-N 309.390 4.143 30 40 DIEB COc1ccc(Oc2nccc(-c3ccccc3)c2C#N)cc1 1401930 WFCBYUPGMLGUDD-UHFFFAOYSA-N 302.333 4.421 30 40 DIEB [N-]=[N+]=Nc1ccccc1C(=O)OCC(=O)c1ccc(Cl)cc1 15022649 PGHMDYSHBWLCCZ-UHFFFAOYSA-N 315.716 4.322 30 40 DIEB CC(C)CCNc1nc(C(C)C)c2c(c1C#N)CC(C)(C)OC2 20827526 KVGXDXFKNUMILO-UHFFFAOYSA-N 315.461 4.386 30 40 DIEB Oc1cc(Cl)ccc1/N=C\c1ccc(N2CCCC2)cc1 101749901 WQINTCUWISYSQC-UNOMPAQXSA-N 300.789 4.396 30 40 DIEB CCOc1cccc(/N=C\c2cccn2-c2ccc(O)cc2)c1 409018870 XEOZAOCKNVVRRU-ZHZULCJRSA-N 306.365 4.332 30 40 DIEB COc1cc(Br)cc(OC)c1/N=C/c1ccccc1 17120154 IOEFDDICSQBDBD-LICLKQGHSA-N 320.186 4.217 30 40 DIEB CCn1cc(/C=C2\Oc3cc(OC)ccc3C2=O)c2ccccc21 28182710 PSEYNVLPRGEIFM-GRSHGNNSSA-N 319.360 4.286 30 40 DIEB Cc1nc(C)c(C#N)c(SCc2ccc(C(F)(F)F)cc2)n1 29675085 OFKZYUIHGMMJDR-UHFFFAOYSA-N 323.343 4.276 30 40 DIEB C=C(C)COc1cccc(C(=O)NCCCc2cccc(C)c2)c1 219787180 NSEQUCBCSVRLDY-UHFFFAOYSA-N 323.436 4.313 30 40 DIEB Cc1nn2c(-c3ccccc3)c(C#N)cnc2c1-c1ccccc1 481532 HFSQTSMWXYRILI-UHFFFAOYSA-N 310.360 4.243 30 40 DIEB CC(=O)/C=C/c1ccccc1Oc1c(F)c(F)nc(F)c1F 551466 OQNGXAXCGMXUEZ-VOTSOKGWSA-N 311.234 4.033 30 40 DIEB CCCCCCc1cccc[n+]1CC(=O)c1ccc(F)cc1 1666176 CEYQCXNFXRXFMD-UHFFFAOYSA-N 300.397 4.119 30 40 DIEB CCCC/N=C1\S/C(=C/c2ccc(C)o2)C(=O)N1CCCC 5552205 KQXSOLFLUVGZTO-WBZXNMJOSA-N 320.458 4.461 30 40 DIEB O=C(/C=C/c1c(F)cccc1Cl)c1ccc2c(c1)OCO2 7743609 QNHACVDMNUPMQL-AATRIKPKSA-N 304.704 4.104 30 40 DIEB O=[N+]([O-])c1ccc(/C=N\c2ccc(Cc3ccncc3)cc2)cc1 104165626 PLAVMUJHFWEAKU-STZFKDTASA-N 317.348 4.331 30 40 DIEB CCCCCCCC[P@@](=O)(O)COc1ccccc1O 1899737 WEQGWYBVABXKPO-UHFFFAOYSA-N 300.335 4.359 30 40 DIEB Cc1cc2occ(CC(=O)OCc3ccc(C#N)cc3)c2cc1C 4493646 BESJXIOHXTVPBR-UHFFFAOYSA-N 319.360 4.207 30 40 DIEB CN(Cc1cccc(Cl)c1Cl)C(=O)c1cccc(C#N)c1 5458413 LJZBESMJIBQEGR-UHFFFAOYSA-N 319.191 4.137 30 40 DIEB O=C1/C(=C/c2cccc([N+](=O)[O-])c2)c2cccc3cccc1c23 28294680 JNLREAJFINQVRM-GZTJUZNOSA-N 301.301 4.485 30 40 DIEB C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O 31163476 WKKBRRFSRMDTJB-UMGGQSCQSA-N 318.457 4.021 30 40 DIEB biogenic,in-vitro N#Cc1cc(-c2ccccc2)sc1NC(=O)c1cncc(F)c1 95965740 LYZDKPROYDHRNH-UHFFFAOYSA-N 323.352 4.073 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]43C)[C@@H]1CC[C@@]2(C)O 253476149 JRNSSSJKIGAFCT-XZFVFFBOSA-N 302.458 4.125 30 40 DIEB Cc1ccc(C)c(/N=C\c2ccc(OCC(=O)O)c(Cl)c2)c1 408842707 CBGUNRQLWIMUPZ-OCKHKDLRSA-N 317.772 4.171 30 40 DIEB Cc1c(/N=C\c2c(C)n(C)c3ccccc23)cccc1C(=O)O 408843918 GDBXIJARZDFSMZ-JAIQZWGSSA-N 306.365 4.244 30 40 DIEB CN(C)c1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 341434 MFBGUIKUYPOPLH-LICLKQGHSA-N 303.749 4.065 30 40 DIEB CC(C)NC(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 36832212 LHLKMBAQGOLAFD-MDZDMXLPSA-N 314.410 4.174 30 40 DIEB O=C1CCCCC/C1=C\Nc1ccc(Br)cc1F 107886544 OBZVPATZAIWSTA-MDZDMXLPSA-N 312.182 4.417 30 40 DIEB Cc1nc(N)c(C#N)c(-c2c[nH]c3ccccc23)c1-c1ccccc1 408979253 LTNBXECBUSPQIL-UHFFFAOYSA-N 324.387 4.659 30 40 DIEB CC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21 378092 CYSZMKSQBPQJOR-UHFFFAOYSA-N 306.361 4.240 30 40 DIEB Clc1ccc(N/N=C/c2cccc(Oc3ccccc3)c2)nn1 6566408 ACMPINNQLMONKS-XDHOZWIPSA-N 324.771 4.368 30 40 DIEB C#Cc1cccc(NC(=O)Cc2c(Cl)cccc2Cl)c1 12902629 JKJPBBVZFHYFED-UHFFFAOYSA-N 304.176 4.156 30 40 DIEB Cc1ccc(C#N)cc1NC(=O)c1ccc(C(F)(F)F)cc1 63960342 LCHKNXUDHRJQPM-UHFFFAOYSA-N 304.271 4.138 30 40 DIEB COc1cc(N2CCCCC2)ccc1/C=N/c1ccc(C#N)cc1 409235533 CAIHJGTVKOBWSL-PXLXIMEGSA-N 319.408 4.308 30 40 DIEB N#Cc1cccc(N(C(=O)c2ccc(Cl)o2)C2CCC2)c1 585125764 FCOXAHFROBCYRF-UHFFFAOYSA-N 300.745 4.004 30 40 DIEB C=CCc1ccc(-c2ccc(I)cc2)nc1 365183 ZLQFZMOSAAVPDG-UHFFFAOYSA-N 321.161 4.082 30 40 DIEB N#Cc1cc(Oc2cccc3ccccc23)c([N+](=O)[O-])cc1C#N 572076 WQFKMSNYUJZLTC-UHFFFAOYSA-N 315.288 4.284 30 40 DIEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N(CC)CC 1472959 ITIIESCJGRSYRZ-UHFFFAOYSA-N 306.413 4.076 30 40 DIEB C=CCOc1cc2c(cc1[C@@H](C)c1ccc(OC)cc1)OCO2 3053392 IZTASLRRHYCALV-ZDUSSCGKSA-N 312.365 4.141 30 40 DIEB O=C(/C=C/c1ccc2ccccc2c1)c1ccc2c(c1)OCO2 5129182 IFEBDAYPINJUQI-RMKNXTFCSA-N 302.329 4.465 30 40 DIEB O=C1C(=Cc2ccccc2OC(F)(F)F)C(=O)c2ccccc21 12739928 UDQKRIUHSCALTE-UHFFFAOYSA-N 318.250 4.048 30 40 DIEB CC(=C/c1ccccc1)/C=N/NC(=S)Nc1ccccc1F 96703899 MFMBYAIWNLTBQE-MDWFKHSNSA-N 313.401 4.201 30 40 DIEB Cc1cc(O)c(C(C)C)cc1/N=C/c1cc([N+](=O)[O-])ccc1O 1665703 ROSPJCSOKYZZKR-GIJQJNRQSA-N 314.341 4.188 30 40 DIEB CC(C)n1c(SCCCC#N)nc2cc(Cl)ccc2c1=O 4948622 AOGVHAIWNMXWNU-UHFFFAOYSA-N 321.833 4.027 30 40 DIEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(C)o3)S2)c(C)c1 5376674 MJTUUCXDHWIVKT-OQLLNIDSSA-N 312.394 4.096 30 40 DIEB C/C(=N\Nc1ccc(C)c(Cl)c1)c1cccc([N+](=O)[O-])c1 6674051 UISCZRCIQIZVGL-GZTJUZNOSA-N 303.749 4.393 30 40 DIEB Cc1ccc(/C=C2\Oc3cc(OC(=O)C(C)C)ccc3C2=O)cc1 9420145 IKBGVVYKZPHZCF-ZDLGFXPLSA-N 322.360 4.173 30 40 DIEB biogenic C=CCOc1cccc(NC(=S)NCCC2=CCCCC2)c1 225355552 OCHJATRMPXXIOJ-UHFFFAOYSA-N 316.470 4.428 30 40 DIEB C=C1C[C@]2(CC)[C@H](O)CC[C@@H]2[C@@H]2CCC3=CC(=O)CC[C@H]3[C@@H]12 256513158 YDNGALYODUITSZ-BGSOWLKRSA-N 300.442 4.045 30 40 DIEB Cc1nc(Oc2cccc3c2OCCC3)c(Cl)cc1C#N 591971160 WGRJQEYEERUMNT-UHFFFAOYSA-N 300.745 4.032 30 40 DIEB COc1ccc(/N=C\c2ccc3ccccc3c2O)c(OC)c1 1100244 WRXWTVIYOJTBSI-NDENLUEZSA-N 307.349 4.313 30 40 DIEB N#Cc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1 2640609 AHQMCTDLUNCSDZ-UHFFFAOYSA-N 320.373 4.039 30 40 DIEB COc1ccccc1[C@@H](CC#N)OC(=O)c1ccc(Cl)cc1 3151722 XBZZQCFEPLCDNH-MRXNPFEDSA-N 315.756 4.160 30 40 DIEB CCc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 14258586 IAWYOIGJWWLGSU-UHFFFAOYSA-N 310.422 4.313 30 40 DIEB N#Cc1ccsc1NC(=O)c1ccc(COc2ccccc2)o1 23976145 PXFNKZSURNPOJF-UHFFFAOYSA-N 324.361 4.044 30 40 DIEB Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2 4116216 JATGMGDLEQJIPF-UHFFFAOYSA-N 322.433 4.116 30 40 DIEB CCOc1ccc(-c2nc(C#N)c(NC3CCCCC3)o2)cc1 6595847 PFLJJEYFOBFLDY-UHFFFAOYSA-N 311.385 4.357 30 40 DIEB C#CCOc1ccc(/C=N/c2ccc(C)c(C)c2)cc1OCC 6960559 OUDVSPSKTXJBDG-KGENOOAVSA-N 307.393 4.465 30 40 DIEB Cc1ccsc1/C=C1/S/C(=N\C(C)C)N(C(C)C)C1=O 409209074 FJAYINXOYMMGES-TVSYJCFYSA-N 308.472 4.146 30 40 DIEB N#C/N=C(/Nc1ccccc1F)SCc1ccc(F)cc1 13618069 NRIRRVNXVIFCJY-UHFFFAOYSA-N 303.337 4.147 30 40 DIEB CCC[N+](/C=C\C(=O)c1ccc(OC)cc1)(CCC)CCC 33373989 AYFJVQSDJPGMMF-VBKFSLOCSA-N 304.454 4.438 30 40 DIEB Oc1ccccc1/C=N/c1ncccc1OCc1ccccc1 103060154 DPDOHSGHJMNTFL-FYJGNVAPSA-N 304.349 4.117 30 40 DIEB C=CCOc1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1 225630788 XRGRIYXKOIOBSA-UHFFFAOYSA-N 307.393 4.383 30 40 DIEB CCOc1ccc(/C(C)=N\Nc2nc3ccccc3n2CC)cc1 408692168 GEODGKXAVCRLEP-STZFKDTASA-N 322.412 4.291 30 40 DIEB COc1ccccc1N[C@H](C#N)c1ccc(Br)cc1 529983 VZYAWASNQCVMJA-CQSZACIVSA-N 317.186 4.134 30 40 DIEB N#Cc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1 2629830 INAHZUGWSLBMDP-RMKNXTFCSA-N 316.282 4.229 30 40 DIEB Cc1ccccc1N/N=C(/C#N)c1nc(-c2ccccc2)cs1 4292748 IDJOMVVUXQQBTD-JWGURIENSA-N 318.405 4.458 30 40 DIEB C#CCn1c(COc2cccc3ccccc23)nc2ccccc21 4385630 VLAVHFOAJRBGPT-UHFFFAOYSA-N 312.372 4.402 30 40 DIEB CCOc1ccc2nc(SCc3ccc(C#N)cc3)[nH]c2c1 4830351 QODQVMRXZPZAED-UHFFFAOYSA-N 309.394 4.126 30 40 DIEB O=C(/C(=C/c1ccsc1)C(=O)C(F)(F)F)c1ccccc1 5017716 WXMLQZDYNZTDAA-WQLSENKSSA-N 310.296 4.146 30 40 DIEB CC(=O)Nc1cccc(/C(C)=N/Nc2ccc(Cl)cc2)c1 5158884 MEMFZIMWVHKDEE-YBFXNURJSA-N 301.777 4.135 30 40 DIEB OC1=N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1cccnc1 6926607 PWCYUVLMMDYHQN-JYRVWZFOSA-N 315.785 4.467 30 40 DIEB CC(C)C[C@H](OC(=O)c1cccc(CC#N)c1)c1ccccn1 84509966 LQKUXTNTSXJZTO-SFHVURJKSA-N 308.381 4.092 30 40 DIEB C#CCOc1ccc(/C=C2/Sc3ccccc3C2=O)cc1OC 208509438 WKWIODJKEPROKR-LDADJPATSA-N 322.385 4.037 30 40 DIEB C=CCNC(=S)Nc1ccc(CSc2ccccc2)cc1 225276798 DGTXKTZKBKFHJA-UHFFFAOYSA-N 314.479 4.451 30 40 DIEB C=CCOc1cccc(NC(=S)NCc2ccccc2C)c1 225310209 AREOJMHLWAEREA-UHFFFAOYSA-N 312.438 4.046 30 40 DIEB O=C(c1ccc(F)cc1)N1CCCS/C1=N\c1ccccc1 13739481 DVGUMSXEBBSWBB-ZPHPHTNESA-N 314.385 4.093 30 40 DIEB C=CCOc1ccc(C(=O)Nc2cccc(OCC=C)c2)cc1 14783767 WQEXRMTZRCZMNE-UHFFFAOYSA-N 309.365 4.069 30 40 DIEB Cc1noc2c1[C@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 20716814 IASWXXASTMJKPK-HNNXBMFYSA-N 314.410 4.245 30 40 DIEB C=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](/C(C)=C/C)C2(C)C)CC1=O 25722927 SNDVMQGQCDITNS-JZWGDYOSSA-N 302.414 4.002 30 40 DIEB COc1ccc(C(=O)/C=C/Nc2ccc(C)cc2C)cc1OC 32194249 DSQCKCGHUJFJAM-MDZDMXLPSA-N 311.381 4.129 30 40 DIEB CC(C)(CCC#N)CNc1cccc(OCc2cscn2)c1 95428943 HBHZBCJBHMRADJ-UHFFFAOYSA-N 315.442 4.464 30 40 DIEB C[C@H](Cc1csc2ccccc12)NC(=O)c1cccc(C#N)c1 575620812 MINUUJDJIWCBHL-CYBMUJFWSA-N 320.417 4.134 30 40 DIEB Cc1cc(-c2cccnc2)c(C#N)c(SCc2ccncc2)n1 497116 OONUVQKFPVKHSB-UHFFFAOYSA-N 318.405 4.011 30 40 DIEB COc1ccccc1/C=N/Nc1cc(C)c2cccc(C)c2n1 5006910 HVTCLLTVEJQVPB-UDWIEESQSA-N 305.381 4.306 30 40 DIEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SC)n2)cc1 7275875 UULATMNZXMRAKT-UHFFFAOYSA-N 324.327 4.370 30 40 DIEB O=[N+]([O-])c1ccc(N/N=C/c2c(Cl)cccc2Cl)cc1 20754412 VEMKPAMGZOLIPF-LZYBPNLTSA-N 310.140 4.348 30 40 DIEB CCCCCCCCCCNC(=O)C(=O)Nc1cccc(C)c1 408706623 AYLJMILRWQKUKY-UHFFFAOYSA-N 318.461 4.190 30 40 DIEB C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc([N+](=O)[O-])c(Cl)c1 409366676 UPVNYFJCVGPVPD-VQHVLOKHSA-N 320.732 4.348 30 40 DIEB Cc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1 4070049 LFQDTBSEUYGRCV-GFCCVEGCSA-N 310.422 4.305 30 40 DIEB C=C(C)CSc1nc(N)c2c3c(sc2n1)CC[C@H](C)C3 4419881 DIJQWTHAHBNZKG-VIFPVBQESA-N 305.472 4.067 30 40 DIEB CCOc1cc(/C=N/Nc2ccc(C)c(Cl)c2)ccc1O 4926260 UNJOFAPMLFWPHH-VCHYOVAHSA-N 304.777 4.199 30 40 DIEB COc1ccc(/C(=N\O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 5526807 NLXXWGSPQSMEKT-LBGXLTHVSA-N 301.773 4.331 30 40 DIEB Cc1ccc(Cc2nnc(SCc3ccc(C#N)cc3)o2)cc1 9199132 UJFMGTQTVYPJGA-UHFFFAOYSA-N 321.405 4.133 30 40 DIEB Oc1ccc(Br)cc1/C=N/c1cc(F)cc(F)c1 17701093 PCYLMNPXOODCEA-REZTVBANSA-N 312.113 4.184 30 40 DIEB CC(C)(C)N(CC#Cc1ccccc1)CC#Cc1ccccc1 19691018 FJICFESJKHYTNP-UHFFFAOYSA-N 301.433 4.190 30 40 DIEB C=CCNCc1ccc(-c2ccc(Br)cc2C)o1 20875927 JEBTWLWBVFGNEG-UHFFFAOYSA-N 306.203 4.293 30 40 DIEB CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)O 30730192 VACHUYIREGFMSP-IRXDYDNUSA-N 316.482 4.274 30 40 DIEB biogenic,in-man CN(C)/N=C1/CCCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 104270957 GHABZPGWMZILRE-MMDUXOIOSA-N 322.452 4.030 30 40 DIEB COC(=O)c1cccc(/N=C/c2ccc(N3CCCC3)cc2)c1C 140613943 LQEAVGFSNHTXSQ-KGENOOAVSA-N 322.408 4.132 30 40 DIEB C=CCNC(=O)c1ccc(-c2nc(-c3ccccc3)cs2)cc1 3069996 IQEYRZRUHRUFEW-UHFFFAOYSA-N 320.417 4.393 30 40 DIEB CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(C#N)c2)cc1 3305171 ARKJDJNBJFPCCH-UHFFFAOYSA-N 322.408 4.263 30 40 DIEB N#Cc1cc([N+](=O)[O-])ccc1NCCCSc1ccccc1 5688963 XXOGUHBGSWYCQD-UHFFFAOYSA-N 313.382 4.061 30 40 DIEB C[C@@H](C#N)Sc1nc(Nc2ccccc2)c2ccccc2n1 8189850 ZKCIWUGVHFURDM-LBPRGKRZSA-N 306.394 4.378 30 40 DIEB CSc1nc(NC2CCCC2)c(C#N)c(-c2ccccc2)n1 15859782 GFQNCWFWVQCGIJ-UHFFFAOYSA-N 310.426 4.092 30 40 DIEB N#Cc1ccc(N[C@H](c2ccc(F)cc2)c2cccs2)nc1 30774546 ZEMUVYZJGSUJNQ-QGZVFWFLSA-N 309.369 4.355 30 40 DIEB C=CCN(C(=O)c1cccnc1)c1nc(-c2ccccc2)cs1 72501684 IKRAQRQSZXNLSQ-UHFFFAOYSA-N 321.405 4.038 30 40 DIEB C=CCOc1ccc(C(=O)NC(C)(C)Cc2ccccc2)cc1 223121751 DMWDSPMEZYFBQV-UHFFFAOYSA-N 309.409 4.003 30 40 DIEB C#CCOc1c(CC=C)cc(CNc2ccc(C)cc2)cc1OC 409119495 WVETWFAZLKBRQW-UHFFFAOYSA-N 321.420 4.356 30 40 DIEB C=CCN(CC=C)[C@H](C(=O)Cc1ccccc1)c1ccccc1 5852301 MCPPUBNEIDNOJX-NRFANRHFSA-N 305.421 4.214 30 40 DIEB CCc1nc(C#N)c(NCc2ccc(-c3ccccc3F)o2)o1 46085570 CNFAZOYVKANNTQ-UHFFFAOYSA-N 311.316 4.120 30 40 DIEB Cc1ccc(F)cc1C(=O)Nc1ccccc1SCCC#N 78568679 VDWHPDSHYYVXQR-UHFFFAOYSA-N 314.385 4.392 30 40 DIEB C1=C(/C=N/Nc2nc3ccccc3s2)COc2ccccc21 84579339 LIPYHMGLPONESC-VCHYOVAHSA-N 307.378 4.170 30 40 DIEB COc1ccc(/N=C\c2cc(C)n(-c3ccccn3)c2C)cc1 409233175 RNCBJRPWGQQCOZ-BKUYFWCQSA-N 305.381 4.248 30 40 DIEB CCOC(=O)[C@H](C#N)C(CC)(c1ccccc1)c1ccccc1 1730895 ZSUDSIFYBDBEED-SFHVURJKSA-N 307.393 4.086 30 40 DIEB O=C1NC(=N\c2ccc(Cl)cc2)/C(=C/c2ccco2)S1 2708715 ZWSPHOGMDVRJAJ-WQLSENKSSA-N 304.758 4.461 30 40 DIEB CCCC[C@@H](CC)COP(=O)(OCCC#N)OCCC#N 4429765 UOYKKIGJUHVJCA-CQSZACIVSA-N 316.338 4.188 30 40 DIEB CC(C)(C)c1ccc(OCc2ccc(C(=O)OCC#N)cc2)cc1 4924235 GJPIXNUPWFARIA-UHFFFAOYSA-N 323.392 4.243 30 40 DIEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(C#N)cc1 7980458 DFZIQSUMPVHDCS-UHFFFAOYSA-N 316.813 4.102 30 40 DIEB N#Cc1c(N)c(C#N)c(-c2ccccc2)c2c1CCCCCC2 16492377 XZLFYXRFSPQUIM-UHFFFAOYSA-N 301.393 4.338 30 40 DIEB COc1ccc2c(NCc3ccc(C)cc3)c(C#N)cnc2c1 16841769 UDRNMACMJJVJAC-UHFFFAOYSA-N 303.365 4.036 30 40 DIEB CCCNc1nc(SC)nc(-c2ccc(Cl)cc2)c1C#N 19794126 TWOORTURRZOHKI-UHFFFAOYSA-N 318.833 4.212 30 40 DIEB N#Cc1ccc(C(=O)/C=C/c2csc(Br)c2)cc1 31823865 CQJSKLLASITOFU-ZZXKWVIFSA-N 318.195 4.278 30 40 DIEB CSC(=Nc1nc2c(C)cc([N+](=O)[O-])cc2s1)SC 57352493 QXVNMGVTSOLZEC-UHFFFAOYSA-N 313.429 4.226 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1cccc(C)c1C 408739924 GPZNGRRNDVMHMO-XNHPLOEXSA-N 305.381 4.045 30 40 DIEB O=C(/C=C\Nc1ccc(OC(F)(F)F)cc1)c1ccccc1 16451247 ZVRFOEQBSIWGHC-KHPPLWFESA-N 307.271 4.394 30 40 DIEB N#Cc1c(NC(=O)Nc2ccccc2Cl)sc2c1CCC2 28225739 UHMMWKLGNLXKMK-UHFFFAOYSA-N 317.801 4.406 30 40 DIEB O=C1c2ccccc2C(=O)C1/C=N/c1cccc(C(F)(F)F)c1 100407594 JTXNVGMGDGKPRH-ZVBGSRNCSA-N 317.266 4.103 30 40 DIEB C=C(C)COc1cccc(C(=O)N[C@@H](C)CCc2ccccc2)c1 219784442 XHWNBBBYURNASE-KRWDZBQOSA-N 323.436 4.393 30 40 DIEB Cc1cc(C)c2cc(C(=O)Nc3ccc(CC#N)cc3)[nH]c2c1 32854940 UVECLNHRFWHWPA-UHFFFAOYSA-N 303.365 4.103 30 40 DIEB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 257345470 NVUUMOOKVFONOM-IEJRGFGGSA-N 300.442 4.333 30 40 DIEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)c(O)c(Cl)c2)cc1 409060437 ZYMHYHFRVGRVDF-FRKPEAEDSA-N 311.124 4.358 30 40 DIEB N#CC1(c2ccccc2)CCN(C(=O)c2ccc(Cl)cc2)CC1 3135876 JQSKBSDGRHKMTR-UHFFFAOYSA-N 324.811 4.038 30 40 DIEB C=CCOc1ccc(/C=N/c2ccc(OC)cc2)cc1OCC 6961095 KGXQFLQEDWXFMW-XSFVSMFZSA-N 311.381 4.409 30 40 DIEB CC/C(=N/NC(=S)Nc1cc(C)ccc1C)c1ccccc1 33772751 XVONCLCQNVFBGB-SILNSSARSA-N 311.454 4.404 30 40 DIEB N#Cc1ccc(NC(=S)Nc2cccc(Cl)c2F)cc1 71760632 GACZAWMCLRWZMZ-UHFFFAOYSA-N 305.765 4.160 30 40 DIEB CC1=CC(=O)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]4O)[C@@]12C 118912543 ANJQEDFWRSLVBR-WUAATOCISA-N 302.458 4.125 30 40 DIEB CC(C)(C#N)CC[S@@](=O)Cc1c(Cl)cccc1Cl 123451620 OKHTYZNLNRHMLY-SFHVURJKSA-N 304.242 4.182 30 40 DIEB COc1ccc([C@H]2CC(=O)C=C(Nc3ccccc3C#N)C2)cc1 117843 PMCVUOZSMMWHIS-MRXNPFEDSA-N 318.376 4.009 30 40 DIEB CC(=O)Nc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1 5495522 NTEUKHHFRXHQMD-QPJJXVBHSA-N 323.436 4.444 30 40 DIEB C=CC[C@@]1(O)C[C@H](c2ccco2)N[C@H](c2ccco2)[C@@H]1CCC 5904192 HAJGRIJELRSGMX-QGWWYQLQSA-N 315.413 4.372 30 40 DIEB CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(CC#N)cc1 8494648 TZROMUAMGQVKIL-UHFFFAOYSA-N 322.408 4.068 30 40 DIEB N#Cc1sc2nc(C(F)(F)F)cc(-c3ccco3)c2c1N 20328929 LXWVFMKTHUIPBW-UHFFFAOYSA-N 309.272 4.029 30 40 DIEB O=[N+]([O-])c1ccc(N/N=C\c2cccc(Cl)c2Cl)cc1 30696416 ZYYHDOLXZYYIBC-PXNMLYILSA-N 310.140 4.348 30 40 DIEB CC(C)(C)c1ccc(C(=O)/C=C2\C(=O)Nc3ccccc32)cc1 55175203 QTQAYDULJGIOEL-VBKFSLOCSA-N 305.377 4.203 30 40 DIEB C=CCn1c(-c2ccccc2)nn(CNc2ccccc2)c1=S 59484582 VKUDXZSTKSTSDU-UHFFFAOYSA-N 322.437 4.337 30 40 DIEB C=C[C@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@]12C 72144096 CLGDBTZPPRVUII-FPPGBKCQSA-N 306.490 4.473 30 40 DIEB N#Cc1ccc(/C=C(/Cl)c2nc(-c3ccsc3)no2)cc1 96920079 LUCXPRYYNXDAKJ-NTUHNPAUSA-N 313.769 4.407 30 40 DIEB COc1ccc(C(=O)/C=C\Nc2ccc(C)c(Cl)c2)cc1 100662036 JOOYFBUUWARJDE-KTKRTIGZSA-N 301.773 4.466 30 40 DIEB CCCCCCCCc1nnc(NC(=O)c2ccncc2)s1 102937426 ZXIOQBMJDAFSMO-UHFFFAOYSA-N 318.446 4.088 30 40 DIEB Clc1nc2ccccc2cc1/C=N/Cc1ccc2c(c1)OCO2 3445876 GCVANTYHTSZWJJ-KEBDBYFISA-N 324.767 4.236 30 40 DIEB C[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4683790 BRQAXEKVGOTNJM-HLXURNFRSA-N 300.442 4.045 30 40 DIEB biogenic,in-vitro Cc1cc(N2CCCC2)ccc1C=C1C(=O)c2ccccc2C1=O 6415097 XHMBQUXYDNIWRQ-UHFFFAOYSA-N 317.388 4.058 30 40 DIEB CC(=O)C(=Cc1cc(C)n(-c2ccccc2Cl)c1C)C(C)=O 12618588 HOIQWAZQYPJVCW-UHFFFAOYSA-N 315.800 4.309 30 40 DIEB CCOc1ccc([C@@H]2CCCN2Cc2ccc(C#N)cc2)cc1 12992702 BFRXASKWRLJOIO-FQEVSTJZSA-N 306.409 4.294 30 40 DIEB N#CCSc1ccccc1C(=O)Nc1ccc2c(c1)CCC2 30065538 JHRGXUCHVKKQAJ-UHFFFAOYSA-N 308.406 4.043 30 40 DIEB Cc1ccc(/N=C2\S/C(=C/c3ccccc3)C(=O)N2C)cc1 213167043 RAUQBIIRZCDHOG-BOXNHUFISA-N 308.406 4.229 30 40 DIEB CC(C)Cc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl 225856447 APPCGUZKIXFDDI-UHFFFAOYSA-N 322.239 4.496 30 40 DIEB COc1cc(N2CCCCC2)ccc1/C=N\c1ccccc1O 409239898 NZMLRRGXRYICST-ZHZULCJRSA-N 310.397 4.142 30 40 DIEB Cc1ccccc1-c1nc(SCC#N)c(C#N)c2c1CCC2 4051683 MTNBJVLDNOCRLO-UHFFFAOYSA-N 305.406 4.033 30 40 DIEB C/C(=C\C(=O)c1ccc2noc(-c3ccc(F)cc3)c2c1)N(C)C 6157467 HFEHVFDZDBVEQJ-ZRDIBKRKSA-N 324.355 4.282 30 40 DIEB N#Cc1cccc(C(=O)N[C@H](c2ccccc2)c2cccs2)c1 7739287 HNIKSUBFCFDUPU-GOSISDBHSA-N 318.401 4.139 30 40 DIEB Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccc(C#N)cc1 8938377 XALVEKKTPMXZCC-UHFFFAOYSA-N 308.381 4.008 30 40 DIEB CCc1ccc(N/N=C(/C#N)c2nc3ccccc3s2)cc1 34106416 AGSGMBDKCNHIPN-QNGOZBTKSA-N 306.394 4.198 30 40 DIEB CC(C)Oc1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1 58166001 KXXXERUSNFOLQT-LFIBNONCSA-N 308.377 4.392 30 40 DIEB C=CCOc1cccc(NC(=O)CCc2ccc(C)c(C)c2)c1 225415145 XDGCFLYJGRXEAK-UHFFFAOYSA-N 309.409 4.440 30 40 DIEB C=CCOc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1 409099332 LDRRDESCGYXPEA-ATVHPVEESA-N 309.390 4.337 30 40 DIEB COc1cc(N2CCCCC2)ccc1/C=N\c1cccc(O)c1 409238646 BEACCJVBXIOSGK-ZHZULCJRSA-N 310.397 4.142 30 40 DIEB Oc1ccc(/C=N/c2ccccc2Cc2ccccc2)c(O)c1O 3235174 DGBXRFMQMNRRLX-FYJGNVAPSA-N 319.360 4.145 30 40 DIEB C/C(=N\Nc1c(F)c(F)nc(F)c1F)c1cccc(Cl)c1 20934507 QFRNIYKVDLVPFS-CGOBSMCZSA-N 317.673 4.128 30 40 DIEB COc1cccc(/C=N/c2cccc(OC(F)(F)F)c2)c1O 27067812 GHKIPAZQCPREHD-DJKKODMXSA-N 311.259 4.050 30 40 DIEB N#Cc1cccc(NC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)c1 102618996 NFYOYBNIYYHCMJ-DIOPXHOYSA-N 314.816 4.075 30 40 DIEB N#Cc1cc(Br)c(-c2cccc(F)c2)nc1Cl 257198187 VLZUHWNGSXPXEC-UHFFFAOYSA-N 311.541 4.175 30 40 DIEB O=[N+]([O-])c1cccc(/C=N/Nc2nc(-c3ccccc3)cs2)c1 4475431 ZENMAHHHVNJFBN-LICLKQGHSA-N 324.365 4.164 30 40 DIEB N#CCCSc1nc2ccccc2n1CCc1ccccc1 12549698 XAOVOUATBDZYBL-UHFFFAOYSA-N 307.422 4.285 30 40 DIEB CN(C)c1ccc([C@H]2CC(O)=C/C(=N\c3ccccc3N)C2)cc1 102648566 VZWFDGYYFHESAV-QJIFYWSCSA-N 321.424 4.427 30 40 DIEB CCCCCC/C=N\NC(=N)C(=N)N/N=C/CCCCCC 104369916 MYZYKWVLEHFLJZ-LRVMPXQBSA-N 308.474 4.033 30 40 DIEB C=C1[C@H](C)[C@@]23CCO[C@H](c4cc(OC)cc(OC)c4)[C@H]2C[C@@H]1C3 257201554 AICKKDWNDOHMRR-SYOWUCBYSA-N 314.425 4.384 30 40 DIEB O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)cc2Cl)ccc1O 408904835 PGEKUTXBBGYIOJ-APSNUPSMSA-N 311.124 4.358 30 40 DIEB CC(C)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 483441 NLGROVZXLBACSE-LLVKDONJSA-N 304.459 4.365 30 40 DIEB Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cccc1[N+](=O)[O-] 2192911 LKMZHVOLGXXPSQ-LZYBPNLTSA-N 319.704 4.215 30 40 DIEB COc1cccc(/C=C/C(=O)c2ccccc2Cl)c1OC 6583854 WJCJNRVQAUCAGR-ZHACJKMWSA-N 302.757 4.253 30 40 DIEB CSc1nc(Nc2ccccc2)c(C#N)c(-c2ccccc2)n1 19820802 NGMJPCDQNZGUIQ-UHFFFAOYSA-N 318.405 4.481 30 40 DIEB CC(C)(C)OC(=O)N[C@H](C#N)c1ccc(Cl)c(Cl)c1 35572216 IUQYNNDWBGISLN-LLVKDONJSA-N 301.173 4.083 30 40 DIEB CCCCCCCC(=S)N1CCN(c2ccccc2)CC1 104060741 BHGSWFQWHSLSBF-UHFFFAOYSA-N 304.503 4.497 30 40 DIEB Cc1cccc(Cc2c(N)cc(C#N)n2Cc2ccccc2C)c1 225855766 MLKVRXUTZOHNNI-UHFFFAOYSA-N 315.420 4.198 30 40 DIEB Cc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 48780 DKBWIXQWNHVXLE-ZHACJKMWSA-N 322.433 4.459 30 40 DIEB C[C@@H]1C(=O)[C@@](c2cccs2)(C2CCCCC2)CC[N+]1(C)C 1593242 ZFFYEAFAROICEQ-RDTXWAMCSA-N 306.495 4.004 30 40 DIEB Cc1ccc([C@@](C)(c2ccccc2)[C@](C)(CC=O)CC(=O)O)cc1 1697521 FZEBISUMOGVKAS-NHCUHLMSSA-N 324.420 4.371 30 40 DIEB CCCCCCCCOc1ccc([C@H](CC(=O)O)C(=O)O)cc1 2279275 OFQLLKKUSIZCIE-INIZCTEOSA-N 322.401 4.069 30 40 DIEB CC(=O)/C(=N/c1ccccc1Cl)NNc1cccc(Cl)c1 5377898 UWDBZNBAJXLXGU-UHFFFAOYSA-N 322.195 4.229 30 40 DIEB C=C(C)COc1cccc(C(=O)NCCCc2ccccc2)c1 8570669 IBNSIVZVBSOOES-UHFFFAOYSA-N 309.409 4.004 30 40 DIEB Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccccc1[N+](=O)[O-] 24567232 PJNVCSVSTQNHNH-ZHACJKMWSA-N 306.321 4.281 30 40 DIEB CCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n12 4034004 VLKINHYSSJUMMG-UHFFFAOYSA-N 306.413 4.442 30 40 DIEB COc1ccc(/C=N/Nc2ccc3ccccc3c2)cc1OC 5514161 IIUADNONKRBZSP-DEDYPNTBSA-N 306.365 4.303 30 40 DIEB O=C(/C=C\c1cc(Cl)cc(Cl)c1O)c1cccc(O)c1 5808901 NPRDILNAKUALDB-PLNGDYQASA-N 309.148 4.301 30 40 DIEB CCn1c(SCCCC#N)nnc1-c1cccc(Cl)c1 40456790 CBRUJPOSEZNLMR-UHFFFAOYSA-N 306.822 4.014 30 40 DIEB CN(Cc1ccc(C#N)cc1)Cc1ccc(Cl)cc1Cl 69286263 DDKXWUVLTMUKLV-UHFFFAOYSA-N 305.208 4.497 30 40 DIEB C=CCOc1cccc(/C=N/Nc2nc3ccccc3n2CC)c1 408692129 DZCAIZLIHNXNNB-XSFVSMFZSA-N 320.396 4.067 30 40 DIEB CCOC(=O)c1ccc(Nc2c(C#N)cnc3ccccc23)cc1 17306599 OULSPXQVIIDLNC-UHFFFAOYSA-N 317.348 4.027 30 40 DIEB O=C(/C=C\O/C=C\C(=O)c1ccc(F)cc1)c1ccc(F)cc1 32148358 CATOHGSJDSHEKL-HWAYABPNSA-N 314.287 4.074 30 40 DIEB CCCCCCCCSc1nc(N)nn1-c1ccccc1 33355289 PJEZVHODLVHREZ-UHFFFAOYSA-N 304.463 4.302 30 40 DIEB C=CCn1c(S[C@H](C)c2ccc(F)cc2)nnc1C1CC1 40159098 MSESPGVGTRKWGN-LLVKDONJSA-N 303.406 4.334 30 40 DIEB CN1[C@H](c2ccccc2)[C@H]2CCC[C@@H](C2=NN)[C@H]1c1ccccc1 137949483 AZCIWMNOPWJILR-FMWKFLBASA-N 319.452 4.145 30 40 DIEB O=C(Oc1ccc(/C=N\O)cc1)c1ccc(Cl)cc1Cl 216781295 LSNSSUYLCWYBLP-IUXPMGMMSA-N 310.136 4.021 30 40 DIEB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(=O)/C=C/c1ccccc1 226338407 SODPQZYHRWLODB-SEXLWHTLSA-N 314.425 4.273 30 40 DIEB C=CCCC(=O)c1ccc(Br)cc1OC(F)(F)F 575362667 VFWKWOXZJPACAQ-UHFFFAOYSA-N 323.108 4.497 30 40 DIEB Cc1cc(SCC#N)c2cc(Br)cc(C)c2n1 95095272 FOTCOPYIPBECAC-UHFFFAOYSA-N 307.216 4.230 30 40 DIEB C=CCN/C(S)=N/N=C\c1c(Cl)ccc(Cl)c1Cl 5009683 QKHYANPVFUPYAU-SOFYXZRVSA-N 322.648 4.042 30 40 DIEB Cc1cccc(Oc2c(N)cc(C#N)n2Cc2cccc(F)c2)c1 225880208 ALAFRHLALBSBQJ-UHFFFAOYSA-N 321.355 4.230 30 40 DIEB COc1ccccc1N=C(c1ccccc1)n1nc(C)cc1C 254440249 AYWFWOPJOPXLOT-UHFFFAOYSA-N 305.381 4.135 30 40 DIEB O=C1/C(=C/c2coc3ccccc3c2=O)Sc2ccccc21 555841 YUHDXERREPZSOC-SXGWCWSVSA-N 306.342 4.123 30 40 DIEB Cc1nc2c(c(-c3cccs3)c1C#N)C(=O)c1ccccc1-2 4050691 OQINCORMVWDVFR-UHFFFAOYSA-N 302.358 4.202 30 40 DIEB COc1cc(Cl)c(C)cc1/N=C/c1cccc(OC)c1O 5288237 PPUDKYOJGYNHEW-GIJQJNRQSA-N 305.761 4.122 30 40 DIEB O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2 6341008 VOGTVJDFEKKJDC-XVNBXDOJSA-N 320.266 4.330 30 40 DIEB CC1CCN(c2oc(/C=C/c3ccc(F)cc3)nc2C#N)CC1 8612953 KIVUMRPAACYARI-QPJJXVBHSA-N 311.360 4.092 30 40 DIEB COC(=O)Nc1sc2c(c1C#N)CC[C@H](c1ccccc1)C2 17032503 LUGWABZOFOMGBT-LBPRGKRZSA-N 312.394 4.071 30 40 DIEB N#CCSc1ccccc1C(=O)NCCC1CCCCC1 33121197 DPKFBXRYNWFURY-UHFFFAOYSA-N 302.443 4.002 30 40 DIEB O=[N+]([O-])c1ccccc1C=Nc1ccc(Br)cc1 239563195 XLGSXVUJWBCURQ-UHFFFAOYSA-N 305.131 4.108 30 40 DIEB O=C(c1cc(C(F)(F)F)ccc1C(F)(F)F)C(F)(F)F 101739366 ZZGNDIPRHHWMSB-UHFFFAOYSA-N 310.115 4.469 30 40 DIEB O=C(/C(=C/c1ccccc1)C(=O)C(F)(F)F)c1ccccc1 409354518 GXUZQXSVSHLXJO-KAMYIIQDSA-N 304.267 4.084 30 40 DIEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1 3611782 XXYYTKATSBRQRD-UHFFFAOYSA-N 319.114 4.021 30 40 DIEB C=CCN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 5617708 ARWZBDDRCQVPQN-UHFFFAOYSA-N 321.829 4.030 30 40 DIEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OC)c1O 76274733 FEHGQEBBMOLWDD-UHFFFAOYSA-N 313.397 4.140 30 40 DIEB Cc1cccc2cc(C#N)c(SCC(=O)c3ccccc3)nc12 421675 CENODBPZRKLGSO-UHFFFAOYSA-N 318.401 4.390 30 40 DIEB C/[N+]([O-])=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1 1391788 RGIPWUKOXIZAML-NVMNQCDNSA-N 310.180 4.131 30 40 DIEB N#Cc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1 3403143 BCQYUKYIAYTIME-UHFFFAOYSA-N 305.164 4.046 30 40 DIEB Cc1ccc(-c2csc(N/N=C/c3ccccc3O)n2)cc1 4675118 LHQVRZOCDOARBH-VCHYOVAHSA-N 309.394 4.270 30 40 DIEB Clc1ccc(N/N=C/c2ccc(Oc3ccccc3)cc2)nn1 4984814 PZMFEPZRWIBQAZ-XDHOZWIPSA-N 324.771 4.368 30 40 DIEB Cc1nc(N(C)CCC#N)c2c(-c3ccccc3)csc2n1 6509602 QKFYHLPKMBLZGH-UHFFFAOYSA-N 308.410 4.017 30 40 DIEB Cc1ccc(-n2c(-c3ccccc3)cnc2SCC#N)cc1 6977474 WFTODSQZWOCTQS-UHFFFAOYSA-N 305.406 4.463 30 40 DIEB C=CCOc1ccc(NC(=O)c2ccc(OCC=C)cc2)cc1 8104734 XKCBGTWEMZWMJE-UHFFFAOYSA-N 309.365 4.069 30 40 DIEB [O-]/[N+](=C\c1ccc(Cl)cc1)Cc1ccccc1Br 12959131 IHZOHKUDZGBSCO-MFOYZWKCSA-N 324.605 4.232 30 40 DIEB CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(C)c(C)c2)cc1 44844008 ACIGMWOAMSQGLP-VAWYXSNFSA-N 323.392 4.289 30 40 DIEB Cc1ccc(C(=O)O)cc1/N=C/c1c(C)n(C)c2ccccc12 59249191 XHQWKTZMDLLWQW-RGVLZGJSSA-N 306.365 4.244 30 40 DIEB N#C[C@@H](C(=O)CCc1ccc(Cl)c(Cl)c1)c1ccccn1 78979050 VOKQJCGDZMITLC-GFCCVEGCSA-N 319.191 4.197 30 40 DIEB O=C(C=C1Nc2ccccc2N1)c1ccc(Br)cc1 108542865 RRFZDFXJGHHNSM-UHFFFAOYSA-N 315.170 4.011 30 40 DIEB CCOC(=O)/C=C/c1ccc(N=Cc2ccc(OC)cc2)cc1 254737408 FMNNRRPDXZWUAE-KGCZTCBMSA-N 309.365 4.022 30 40 DIEB CC(C)CC(CC(C)C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4353133 SGPCDSVOTFDUBN-UHFFFAOYSA-N 322.365 4.363 30 40 DIEB O=C1C(=Cc2ccc(N3CCCCC3)cc2)C(=O)c2ccccc21 4702330 YBTAWHBPRRAWJG-UHFFFAOYSA-N 317.388 4.140 30 40 DIEB CCOc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O 5906310 MVYBHYBKXMGKSN-GRSHGNNSSA-N 320.344 4.020 30 40 DIEB biogenic C/C(=N\NCc1c(Cl)cccc1Cl)c1ccc(O)cc1 13586057 JPVWJAZPWWEWLZ-VXLYETTFSA-N 309.196 4.213 30 40 DIEB Clc1cnc(N/N=C\c2c[nH]c3ccccc23)c(Cl)c1 72336295 WPRFQEJPZPGWGD-GXHLCREISA-N 305.168 4.316 30 40 DIEB C=CCSc1ccccc1C(=O)Nc1ccc(F)cc1F 219803370 SBDDOWYTAIZSOY-UHFFFAOYSA-N 305.349 4.495 30 40 DIEB C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C1 529396 HUDPFMYGLYMHEG-VXGBXAGGSA-N 315.804 4.349 30 40 DIEB CCCCCCCCCCCC(=O)Nc1ncnc2nc[nH]c12 1627301 MRDLFKDRJFWURU-UHFFFAOYSA-N 317.437 4.212 30 40 DIEB C=C(CC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)O 31983702 HJWLWNLAIBFKDO-UHFFFAOYSA-N 300.741 4.221 30 40 DIEB in-man N#Cc1ccccc1Oc1ccc(NC(=O)[C@@H]2CC=CCC2)cn1 36391901 PVYYJLSELYIYOR-CQSZACIVSA-N 319.364 4.040 30 40 DIEB CCn1c(C)cc(/C=N/c2cc(C(=O)O)ccc2Cl)c1C 409094015 CKGJOHPGMPGGBM-GIJQJNRQSA-N 304.777 4.227 30 40 DIEB COc1ccc(OC)c(NC2=CC(=O)C[C@@H](c3ccccc3)C2)c1 52459 YFAXMDCMXLUFFG-HNNXBMFYSA-N 323.392 4.146 30 40 DIEB C=CCc1cc(C=O)cc(OCC)c1OCc1ccccc1C#N 566078 JREBALXMQPZLBU-UHFFFAOYSA-N 321.376 4.077 30 40 DIEB CO/N=C(/CSc1ccc(OC)cc1)c1ccc(Cl)cc1 1404661 WUILBPZKMRCCMD-VLGSPTGOSA-N 321.829 4.491 30 40 DIEB OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2526248 QZDCHCYMFXJOCS-UHFFFAOYSA-N 320.195 4.397 30 40 DIEB COc1ccc(Br)cc1/C=C/C(=O)c1ccccc1 4649212 BMZHOGMFZKAFFH-VQHVLOKHSA-N 317.182 4.354 30 40 DIEB CCN(c1ccc(NC(=O)c2cccc(C#N)c2)cc1)C(C)C 4895719 SGYYAXQGDKZOFM-UHFFFAOYSA-N 307.397 4.045 30 40 DIEB COc1ccc(OC)c(C(=O)/C=C/c2cccc(Cl)c2)c1 5129413 ZDODDDGTXRXONU-SOFGYWHQSA-N 302.757 4.253 30 40 DIEB C#Cc1cccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)c1 12931691 VBLDEXIJDLAOFS-UHFFFAOYSA-N 315.372 4.084 30 40 DIEB C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)CC[C@@H]1C3 14486013 GQFVICMVZLJUEP-ABWGISGVSA-N 318.457 4.155 30 40 DIEB biogenic CCOc1ccc(/N=C2\N=C(O)S\C2=C/c2ccco2)cc1 16851987 LYIKOHOIOBYNAH-UVTDQMKNSA-N 314.366 4.410 30 40 DIEB C[C@@H]1CC[C@@H]2[C@@H](C1)c1sc(=O)n(CCC#N)c1SC2(C)C 28295114 VNDRADGYPQTACC-IJLUTSLNSA-N 322.499 4.228 30 40 DIEB C=C[C@]1(C)C=C2[C@@H](CC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C[C@H]2O 35465801 PLKOJNUQWAKPNC-BAIJGVNGSA-N 318.457 4.177 30 40 DIEB biogenic,in-man CCOc1cc(C#N)ccc1OCc1ccc(F)cc1Cl 42252120 FPCTWFPEUBJHSC-UHFFFAOYSA-N 305.736 4.328 30 40 DIEB C=CCOC(=O)/C=C/c1ccc(OCc2cccc(F)c2)cc1 216886283 VWZYRQPRXODGCA-DHZHZOJOSA-N 312.340 4.147 30 40 DIEB CCCCCCCCNC(=S)Nc1ccc2conc2c1 409207097 OYJCFVPQGNXSIO-UHFFFAOYSA-N 305.447 4.475 30 40 DIEB Oc1ccc(Br)cc1/C=N/CCC1=CCCCC1 4602641 SHUBLRUGSLWYIT-GZTJUZNOSA-N 308.219 4.464 30 40 DIEB N#Cc1cc(Nc2cccc3ccccc23)c([N+](=O)[O-])cc1C#N 5660922 YMRLZIFNFNZJII-UHFFFAOYSA-N 314.304 4.235 30 40 DIEB CC(C)c1ccc(CN(C(=O)c2ccc(C#N)cc2)C2CC2)cc1 8357363 VFGTYMGPRBGWPP-UHFFFAOYSA-N 318.420 4.486 30 40 DIEB C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C 15938879 IDGPQMVIEZTKQS-OTNPHJDUSA-N 307.437 4.406 30 40 DIEB CC(C)N1C(=O)/C(=C\c2ccncc2)S/C1=N/c1ccccc1 102238686 FATMJMGYCJLCNR-UIJPVKIYSA-N 323.421 4.094 30 40 DIEB N#CCC[C@@H](C#N)CSc1nc(C2CC2)nc2ccccc12 13008298 ZUSXGBXPPAUDOT-LBPRGKRZSA-N 308.410 4.043 30 40 DIEB C=CCc1cc(/C=N/c2ccccc2OC)cc(OCC)c1O 59302689 ANIVHAGWLWQIEA-DEDYPNTBSA-N 311.381 4.279 30 40 DIEB CCCOc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 100184041 DWYFLTLEQRBTAB-LTGZKZEYSA-N 324.424 4.063 30 40 DIEB N#Cc1cc(N)c(Sc2ccccc2)n1Cc1ccccc1 225887841 GPPRSVIBGBIUNA-UHFFFAOYSA-N 305.406 4.141 30 40 DIEB C=C1[C@@H]2C[C@@H]3[C@@H](c4cc(OC)cc(OC)c4)OCC[C@]3(C2)[C@@H]1C 257201555 AICKKDWNDOHMRR-VMGFOFSFSA-N 314.425 4.384 30 40 DIEB C[C@@H]1C[C@@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O 263600094 JQIGNJUHWXILBM-IIDDBFAYSA-N 302.458 4.125 30 40 DIEB COc1cc(OC)c(/C=C/C(=O)c2ccccc2)cc1Cl 408620481 JJTJSKUMQZIFBM-CMDGGOBGSA-N 302.757 4.253 30 40 DIEB COc1ccc(-n2cccc2/C=N/c2ccc(C(C)=O)cc2)cc1 408955673 YJEYMLFKSHTSLW-KGENOOAVSA-N 318.376 4.439 30 40 DIEB C[C@H]1CCc2c(sc(NC(=O)CCc3ccccc3)c2C#N)C1 483119 HCHBISJVMWBAQN-ZDUSSCGKSA-N 324.449 4.316 30 40 DIEB Cc1noc(/C=C/c2ccc(-c3ccccc3C#N)o2)c1[N+](=O)[O-] 4753577 IREAEIFTBGZXCU-VQHVLOKHSA-N 321.292 4.193 30 40 DIEB CCOc1ccc(NC(=O)/C(=C\c2ccc(C)cc2)C(C)=O)cc1 5809032 JCHHDJNRJYEQRR-UYRXBGFRSA-N 323.392 4.005 30 40 DIEB C=C(C)CNC(=S)NCCC(c1ccccc1)c1ccccc1 6262209 UQRBIOPTLISVDZ-UHFFFAOYSA-N 324.493 4.249 30 40 DIEB CCOc1ccc(/C=N/OCc2ccc(F)cc2Cl)cc1 8478165 RQDCDRWUBKPNMR-VXLYETTFSA-N 307.752 4.429 30 40 DIEB Cc1ccccc1/C=C1/S/C(=N\c2ccccc2C)NC1=O 17201294 GUSHAKDPPXTVSY-LFIBNONCSA-N 308.406 4.195 30 40 DIEB CC(C)CCN(C(=O)Nc1ccc(C#N)c(Cl)c1)C1CC1 57996576 RYMHMLGUHDCFLT-UHFFFAOYSA-N 305.809 4.254 30 40 DIEB CCCN1C(=O)/C(=C\c2ccncc2)S/C1=N\c1ccccc1 100519932 XIPLLUYGFSZHEW-LDORSNRDSA-N 323.421 4.096 30 40 DIEB Cc1ccc(Cn2c(C#N)cc(N)c2Cc2cccc(C)c2)cc1 225856326 GRZKNZKDDVELLT-UHFFFAOYSA-N 315.420 4.198 30 40 DIEB O=C(/C(=C/c1ccccc1)C(=O)C(F)(F)F)c1ccc(F)cc1 409340634 AIJXWNPCRHWOBE-UVTDQMKNSA-N 322.257 4.223 30 40 DIEB FC1(F)C2=C(SC3=C(S2)C(F)(F)C3(F)F)C1(F)F 1713102 QNWOBBZMABTYBU-UHFFFAOYSA-N 312.206 4.458 30 40 DIEB C=CCc1cc(C(=O)NC[C@@H](CC)CCCC)ccc1OC 224125979 NPSRXMZMFBHNGO-HNNXBMFYSA-N 303.446 4.370 30 40 DIEB Cc1ccc(-c2ccc(/C=N/c3cccnc3)o2)cc1C(=O)O 408856343 HJGGQLSPWIHVOV-RGVLZGJSSA-N 306.321 4.099 30 40 DIEB C[C@@H](N=c1cc[nH]c2ccc(Cl)cc12)c1ccc(C#N)cc1 513644418 BISACLHDLJPRMW-GFCCVEGCSA-N 307.784 4.355 30 40 DIEB CN(C)c1ccc(/C=N/c2ccccc2Br)cc1 354469 KSKAYQUYABYDPN-GZTJUZNOSA-N 303.203 4.266 30 40 DIEB Cc1ccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)cc1C 555492 ZSUTUKBZMNYYIW-UHFFFAOYSA-N 317.392 4.077 30 40 DIEB CCc1c(C)sc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1C#N 2757120 FYIUEZVHDICZCH-LSDHHAIUSA-N 310.422 4.233 30 40 DIEB Cc1cccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)c1 4070057 VMBQPRANCUSVHS-GFCCVEGCSA-N 310.422 4.305 30 40 DIEB Cc1ccc(-c2csc(N/N=C/c3ccc(C#N)cc3)n2)cc1 59503447 ZAMJUAICWCVHHQ-RGVLZGJSSA-N 318.405 4.436 30 40 DIEB CCn1cc(/C(C)=N/N=C2c3ccccc3-c3ccccc32)cn1 65997787 MCYYBEMJGZBYKT-HYARGMPZSA-N 314.392 4.145 30 40 DIEB C=CCCc1ccccc1NC(=O)N1CCOC[C@@H]1CC(C)C 505016039 AXBSQYYUKVJFHC-KRWDZBQOSA-N 316.445 4.084 30 40 DIEB CCCCCCCCOc1ccc(/C=N/N2CCOCC2)cc1 3275850 JGTPNMWTAPOZPE-LVZFUZTISA-N 318.461 4.092 30 40 DIEB Clc1ccc(NN=C2CCN(Cc3ccccc3)CC2)cc1 4933815 LAIVFPGCQMHUCL-UHFFFAOYSA-N 313.832 4.404 30 40 DIEB COc1cccc(/C=N/Nc2nc(-c3ccccc3)cs2)c1 4980092 FYPJVBZASNOPMP-WOJGMQOQSA-N 309.394 4.265 30 40 DIEB Cc1ccc2[nH]c(C)c/c(=N\N=C\c3ccc(Cl)cc3)c2c1 5006950 VILOLYTXGVZPFU-RGVLZGJSSA-N 309.800 4.373 30 40 DIEB C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(Cl)cc1Cl 5212319 DCDBZQCFKRGKQV-GRSHGNNSSA-N 310.184 4.203 30 40 DIEB N#Cc1ccc2ccn(Cc3ccc(Br)cc3)c2c1 6257543 MIDWXECFUPQOIC-UHFFFAOYSA-N 311.182 4.324 30 40 DIEB N#Cc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1 51354213 DEPLRQBQXIHAFM-UHFFFAOYSA-N 305.259 4.221 30 40 DIEB CC(=O)Nc1ccc(/N=C\c2cc(Cl)cc(Cl)c2O)cc1 100070193 RATQMDBHQOHFMZ-LSCVHKIXSA-N 323.179 4.408 30 40 DIEB CC(=O)O/N=C(\C)c1cc(C(C)(C)C)cc2c1CCC2(C)C 4785438 VDZKHCSNXACETC-UDWIEESQSA-N 301.430 4.495 30 40 DIEB O=C(/C=C/c1ccc(F)c(F)c1)c1ccc2c(c1)OCCCO2 7717205 INWHQYWJSXIMHU-ZZXKWVIFSA-N 316.303 4.022 30 40 DIEB C#CCOc1ccc(C(=O)Nc2cccc3ccccc23)cc1 8570417 UYFIEXPWHORWIM-UHFFFAOYSA-N 301.345 4.104 30 40 DIEB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1 13001897 UJMAIOZPIFCWOA-JXMROGBWSA-N 310.334 4.101 30 40 DIEB COc1cccc(/C=N\Nc2cc(C)c3ccccc3n2)c1OC 13372127 HDGXAPPKKIMROK-NDENLUEZSA-N 321.380 4.006 30 40 DIEB CC(=O)c1ccc(/N=C/c2cccn2-c2ccc(O)cc2)cc1 409022383 MKRVXXOFVBVQDW-DEDYPNTBSA-N 304.349 4.136 30 40 DIEB CCOc1cc2c(cc1/C=N/c1ccccc1Cl)OCO2 409089910 PCAIINQGPOQFIU-GIJQJNRQSA-N 303.745 4.218 30 40 DIEB C=CCN(C(=O)c1ccc2nc(C)c(C)nc2c1)c1ccccc1 34202 OSKFWMPEQXGUBI-UHFFFAOYSA-N 317.392 4.079 30 40 DIEB Cc1ccccc1-n1c(C)nnc1SCc1ccc(C#N)cc1 3424633 RMSZKQBMHKSFEB-UHFFFAOYSA-N 320.421 4.048 30 40 DIEB CCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2 5248939 HKDIRTWJIORZHN-UHFFFAOYSA-N 304.397 4.060 30 40 DIEB O=[N+]([O-])c1ccc(/N=C/c2ccc(Br)cc2)cc1 5344380 NSGHUWBIFDOYAF-OQLLNIDSSA-N 305.131 4.108 30 40 DIEB Cc1ccc(Cc2nnc(SCc3ccccc3C#N)o2)cc1 9198889 ATLDUMOFYWHMQE-UHFFFAOYSA-N 321.405 4.133 30 40 DIEB Cc1cccc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)c1 36834938 LRPVHHNYQLLPPK-KPKJPENVSA-N 322.408 4.421 30 40 DIEB COc1ccc(N/C=C/c2onc(-c3ccccc3)c2C#N)cc1 100324651 QGQHNZOYGOYNMH-VAWYXSNFSA-N 317.348 4.305 30 40 DIEB COc1ccc2c(c1)-c1nc(/N=C/c3ccccn3)sc1CC2 408723587 XHMKDCILMUNHEL-RGVLZGJSSA-N 321.405 4.063 30 40 DIEB O=[N+]([O-])c1cccc(-c2ccc(C=[N+]([O-])c3ccccc3)o2)c1 1083148673 XZWPJRWXBMJBGM-UHFFFAOYSA-N 308.293 4.116 30 40 DIEB Cc1ccc(N/N=C/c2ccc(-n3ccnc3)cc2)cc1Cl 7900000 TXZKLHLXANBSTJ-RGVLZGJSSA-N 310.788 4.280 30 40 DIEB C=CCOc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 8104537 FSBHMTCVXKHUTN-UHFFFAOYSA-N 301.773 4.086 30 40 DIEB N#Cc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1 15127938 UOLIXGZWHSMKLA-UHFFFAOYSA-N 318.401 4.442 30 40 DIEB C=CCOc1cccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1 20244025 PCRYHDBFFGWSDQ-XMHGGMMESA-N 318.376 4.058 30 40 DIEB Cc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1-c1ccccc1 35342909 UHKMFGKVMCWJHZ-UHFFFAOYSA-N 303.340 4.317 30 40 DIEB N#Cc1ccc2cc(Br)c(Br)cc2c1 90225723 AXIPOXSIDGLBTH-UHFFFAOYSA-N 310.976 4.236 30 40 DIEB CC(C)(C#N)CC[S@](=O)Cc1c(Cl)cccc1Cl 123451788 OKHTYZNLNRHMLY-GOSISDBHSA-N 304.242 4.182 30 40 DIEB C=CCOc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1 222802565 UZJNLGSAKODPTQ-UHFFFAOYSA-N 317.388 4.335 30 40 DIEB Cc1ccccc1/N=C/c1ccc(Br)c([N+](=O)[O-])c1 62172 RVLFNTRHZRQNIN-CXUHLZMHSA-N 319.158 4.416 30 40 DIEB C=C(C)COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1 488368 GRKSNXMWWWZHQX-UHFFFAOYSA-N 322.360 4.424 30 40 DIEB biogenic C=CCn1c(COc2cc(C)ccc2C(C)C)n[nH]c1=S 6707661 WWGVXZQSAWLTFC-UHFFFAOYSA-N 303.431 4.138 30 40 DIEB CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 7375566 QCEKHWJCLCKXCY-OVCLIPMQSA-N 309.409 4.438 30 40 DIEB N#Cc1cc([N+](=O)[O-])ccc1Nc1cccc(C(F)(F)F)c1 8703018 UPVIYNYETSJIMC-UHFFFAOYSA-N 307.231 4.229 30 40 DIEB C=CCc1cccc(/C=N/c2nc3ccccc3n2CC)c1O 13119814 DBNNLWSXIUPUEA-DEDYPNTBSA-N 305.381 4.241 30 40 DIEB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)n2c(nc3ccccc32)c1C#N 17953181 KAAGQXWQHHUCBP-OKILXGFUSA-N 318.424 4.150 30 40 DIEB O=[N+]([O-])c1ccc2c(c1)/C(=N\O)c1cc(Cl)c(Cl)cc1-2 22241206 RYQFXINIVCENDT-DTQAZKPQSA-N 309.108 4.109 30 40 DIEB COc1ccc2c(c1)CCC/C2=N/Nc1ccc2ccccc2n1 103387253 XKGUGFYKZUCXPZ-QOCHGBHMSA-N 317.392 4.396 30 40 DIEB N#Cc1c(/N=C/c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 223101 GZTZMWJZAWZZQK-VCHYOVAHSA-N 311.366 4.157 30 40 DIEB N#C[C@H](C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1Cl 408405 MNWOTXIILZCRQM-ZDUSSCGKSA-N 323.783 4.025 30 40 DIEB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C(=O)/C=C/c1ccccc1 4266907 SODPQZYHRWLODB-UEBXOWLYSA-N 314.425 4.273 30 40 DIEB CC(C)N1CCC(=NNc2ccnc3cc(Cl)ccc23)CC1 4867913 DPGHNTIXABGWEU-UHFFFAOYSA-N 316.836 4.160 30 40 DIEB N#Cc1c(N)c(C#N)c2c(c1-c1ccccc1)COc1ccccc1-2 6276971 MQPDWFAYDQFBLU-UHFFFAOYSA-N 323.355 4.239 30 40 DIEB N#Cc1ccccc1-c1ccc(CSc2nncs2)cc1 12814336 JRQJCZTUJZZXKU-UHFFFAOYSA-N 309.419 4.369 30 40 DIEB Cc1cc(C)c2c(-c3ccccc3)nc(S[C@H](C)C#N)n2n1 21722577 MXQOMJMXFPAWRH-CYBMUJFWSA-N 308.410 4.017 30 40 DIEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C3CC3)c2C#N)C1 998369 FKQDCKAINXAKFU-LLVKDONJSA-N 302.443 4.119 30 40 DIEB CCC1=C(c2ccccc2)[C@](O)(c2ccccc2)[C@@H](CC)C1=O 1641172 KGUWKIWUSQALLK-RXVVDRJESA-N 306.405 4.347 30 40 DIEB Cc1cc(/C=N/c2cc(C(=O)O)ccc2Cl)cc(C)c1O 6281085 NINHTKHJZHASJM-QGMBQPNBSA-N 303.745 4.111 30 40 DIEB CCOc1cc(/C=N/O)cc(Cl)c1OCc1ccc(F)cc1 11860138 DMUMXRBDOZXNGT-DJKKODMXSA-N 323.751 4.265 30 40 DIEB Oc1ccc2ccccc2c1/C=N\Nc1nc2c(s1)CCCC2 16777213 BFWFRRXIOZJZDD-ODLFYWEKSA-N 323.421 4.327 30 40 DIEB CCc1ccc(/C=N/Nc2nc3ccccc3nc2Cl)cc1 32647122 CSOPVRXKXFSIIK-YBFXNURJSA-N 310.788 4.292 30 40 DIEB Cc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1C 32647161 WMOSQGTYYMNFBV-UHFFFAOYSA-N 311.768 4.245 30 40 DIEB CC(C)Oc1ccc(/C=C/C(=O)c2ccc(OCC#N)cc2)cc1 40139702 CJTWHUUROAPCBW-LFYBBSHMSA-N 321.376 4.272 30 40 DIEB C=C[C@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]21C 72144099 CLGDBTZPPRVUII-ORZNMBHWSA-N 306.490 4.473 30 40 DIEB C=CCc1cc(C(=O)Nc2ccccc2OCC)ccc1OC 408705799 NRAAPKUPBQQMLY-UHFFFAOYSA-N 311.381 4.075 30 40 DIEB Cc1ccccc1/C=N/N1C(=O)[C@@H](C)S[C@H]1c1ccccc1C 1572878 ALFNGVYJTRFKEG-PNZWGNKRSA-N 324.449 4.300 30 40 DIEB C=C1N(c2nc(Cl)nc(Cl)n2)c2ccccc2C1(C)C 1865805 AVJBTJCHKGLXOQ-UHFFFAOYSA-N 307.184 4.121 30 40 DIEB Cc1c(Cl)cccc1NC(=S)Nc1cccc(C#N)c1 6902224 DZMYCKVTPFXYJD-UHFFFAOYSA-N 301.802 4.329 30 40 DIEB CC[C@H]1CCc2nc(N)c(C#N)c(-c3ccccc3Cl)c2C1 19707593 WALRLCWOAAVLLL-NSHDSACASA-N 311.816 4.371 30 40 DIEB COc1ccc([C@H](CC#N)[C@@H](C#N)c2cccc(F)c2)cc1OC 133263 CKRWLHFLYBSRAA-IRXDYDNUSA-N 324.355 4.148 30 40 DIEB COc1cccc(/C=N/c2ccc(Br)cc2F)c1O 255155 UEMAVVYIYKHSAB-CAOOACKPSA-N 324.149 4.053 30 40 DIEB CCC(=O)c1ccc(Oc2cc(C#N)c3ccccc3n2)cc1 509665 KLBCEPKRQDUOQL-UHFFFAOYSA-N 302.333 4.491 30 40 DIEB CN(CCC#N)C(=O)N1c2ccccc2Sc2ccccc21 2408632 KZQXFHKYACBFQT-UHFFFAOYSA-N 309.394 4.255 30 40 DIEB C=C(C)CSc1nc(N)c2c3c(sc2n1)CC[C@@H](C)C3 4419880 DIJQWTHAHBNZKG-SECBINFHSA-N 305.472 4.067 30 40 DIEB COc1ccccc1/C=N/OC(=O)Nc1cccc2ccccc12 6259374 XCDAPSQPISCJMJ-DEDYPNTBSA-N 320.348 4.431 30 40 DIEB N#Cc1c(CN2CC=C(c3ccccc3)CC2)cn2ccccc12 14226669 IVUVZMZCOFIGBK-UHFFFAOYSA-N 313.404 4.100 30 40 DIEB C/C(=N\Nc1nc(C)c(C)s1)c1ccc(Br)cc1 14257492 IHJQCJNVJAQLIW-CXUHLZMHSA-N 324.247 4.359 30 40 DIEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N=C2 17054586 GEMCGARVIWMLRO-CYBMUJFWSA-N 318.376 4.224 30 40 DIEB C[C@@H](c1nc2ccccc2s1)N(C)Cc1ccc(C#N)cc1 65514114 ABUSSGSPYFQGAA-ZDUSSCGKSA-N 307.422 4.361 30 40 DIEB N#Cc1cnn2c(C(F)F)cc(-c3cccc4ccccc34)nc12 2766577 BJUDYPHVMVAGGQ-UHFFFAOYSA-N 320.302 4.359 30 40 DIEB Cc1[nH]c2ccccc2c1/C=N/c1nnc(C(F)(F)F)s1 6417872 XMKYXIUHEUCRTM-UBKPWBPPSA-N 310.304 4.097 30 40 DIEB O=C1N/C(=N\C2CCCC2)S/C1=C\c1ccc2ccccc2c1 20987597 ZILOONQKKCGMTE-ATVHPVEESA-N 322.433 4.342 30 40 DIEB C#Cc1cccc(NC(=O)c2sc(-c3ccccc3)nc2C)c1 29476432 BTVJUOHSTNVAMT-UHFFFAOYSA-N 318.401 4.352 30 40 DIEB Cc1noc([C@@H](C)Nc2ccc(Oc3ccc(C#N)cc3)cc2)n1 58297073 UFIQFTIHEYYVAH-GFCCVEGCSA-N 320.352 4.215 30 40 DIEB C#CCOc1ccc(C2Nc3cccc4cccc(c34)N2)cc1 70453945 NFPQTVRGSDRDFM-UHFFFAOYSA-N 300.361 4.388 30 40 DIEB CCCCCCCCCCCc1noc2c1C(=O)[C@@H](O)CC2 73369107 HETUFXIBHGGXFY-HNNXBMFYSA-N 307.434 4.238 30 40 DIEB CCOC(=O)c1ccccc1N=Cc1c(O)ccc2ccccc12 260840601 KDKYSIKLYAPHBH-UHFFFAOYSA-N 319.360 4.473 30 40 DIEB C[C@@H](/N=C(/O)c1csc(C(C)(C)C)n1)c1cncc(F)c1 330844317 XOMZZKJKLPBAMG-SECBINFHSA-N 307.394 4.041 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc(C)cc1C 408739403 BMPLAIKBMHAWHW-XNHPLOEXSA-N 305.381 4.045 30 40 DIEB Cc1cc(N2CCCC2)ccc1/C=N\c1ccc([N+](=O)[O-])cc1 408960289 KTDBDHUETDBRTK-UYRXBGFRSA-N 309.369 4.254 30 40 DIEB O=C(O)COc1ccc2ccccc2c1/C=N/c1ccccc1 409217007 NDJKZVCRZIQGEJ-UDWIEESQSA-N 305.333 4.054 30 40 DIEB CC(C)C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 483440 NLGROVZXLBACSE-NSHDSACASA-N 304.459 4.365 30 40 DIEB CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2sccc2C)c1C 8321397 GXUCOCHKPLVHGV-VOTSOKGWSA-N 317.410 4.074 30 40 DIEB COc1ccccc1-c1c(C#N)c(N)nc(C)c1-c1ccccc1 34953992 XVXUFFBNGXZAKO-UHFFFAOYSA-N 315.376 4.187 30 40 DIEB O=C1Nc2ccccc2/C1=C/C(=O)c1ccc(Cl)cc1Cl 35686372 DKXPFZQRGUDMHE-WQLSENKSSA-N 318.159 4.212 30 40 DIEB Cc1cc(N/C=C2/CCC[C@H](C)C2=O)ccc1Br 409173028 KSFVPOBIMHOFOM-JMZICWNOSA-N 308.219 4.442 30 40 DIEB Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 35677 OETRRMLMHIEMRO-GFCCVEGCSA-N 310.422 4.305 30 40 DIEB Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 483114 KPMGVLUDNKCKJE-UHFFFAOYSA-N 310.422 4.449 30 40 DIEB CCOc1cc(/C=N/c2cccc(C)c2C)cc([N+](=O)[O-])c1O 6959015 JWPJQCBDKHEMKI-VCHYOVAHSA-N 314.341 4.067 30 40 DIEB C[C@@H](NCc1cccc(C#N)c1)c1ccccc1Br 11039267 UUDIANUADXYJPD-GFCCVEGCSA-N 315.214 4.172 30 40 DIEB COc1ccc(OC)c(/C=C/C(=O)c2ccc(SC)cc2)c1 17198365 IWLVKWLYIZMCMA-UXBLZVDNSA-N 314.406 4.322 30 40 DIEB COc1ccc(/N=C/c2ccc(N(CCF)CCF)cc2)cc1 18096643 TXIKIDUIDJOZHZ-KGENOOAVSA-N 318.367 4.191 30 40 DIEB C[C@@H](C(=O)[C@H](C#N)c1ccccn1)c1c(Cl)cccc1Cl 71892395 WMKQLFZFCXZRIP-GHMZBOCLSA-N 319.191 4.368 30 40 DIEB CCCCCCCCCCCCCCOC(=O)CO[N+](=O)[O-] 104320493 KQCHGTULTJPHBU-UHFFFAOYSA-N 317.426 4.439 30 40 DIEB CSc1nnc(-c2ccccc2)c(-c2ccccc2)c1C#N 1106197 WTLDLCBYAQLXLQ-UHFFFAOYSA-N 303.390 4.404 30 40 DIEB C=C(C)Cn1c([C@@H](C)NC(=O)c2ccccc2)nc2ccccc21 2721393 GWASTGMBCCIIOV-OAHLLOKOSA-N 319.408 4.103 30 40 DIEB COc1cc(/C=C/C(=O)c2ccc(C)o2)cc(Cl)c1OC 14199302 HWZNRXSPGZDLET-AATRIKPKSA-N 306.745 4.155 30 40 DIEB N#Cc1cccnc1NCc1ccc(Oc2ccc(F)cc2)cc1 16738993 HXMADDURDPEPQC-UHFFFAOYSA-N 319.339 4.497 30 40 DIEB CC(C)(C)/N=C(/N)SCc1csc(Cc2ccccc2)n1 84139960 UHJSCRUCHPGFNV-UHFFFAOYSA-N 319.499 4.080 30 40 DIEB O=C(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 101475179 ANIVIGFLVISQHR-UHFFFAOYSA-N 324.142 4.338 30 40 DIEB Cc1ccccc1C1=NOC(=O)/C1=C\c1c(F)cccc1Cl 101662059 CECGQCKOFHRKSZ-LCYFTJDESA-N 315.731 4.132 30 40 DIEB C=CCc1cc(C(=O)NC[C@H](CC)CCCC)ccc1OC 224126033 NPSRXMZMFBHNGO-OAHLLOKOSA-N 303.446 4.370 30 40 DIEB N#Cc1ccc(CN2CC3(CC(c4ccccc4)C3)C2)c(F)c1 1889218194 HTLBLYDZCPUZTR-UHFFFAOYSA-N 306.384 4.077 30 40 DIEB CCCS/C(=N\C#N)S/C=C/C(=O)c1ccc(OC)cc1 2146366 OPDPBHOYVQBJFY-ARBZGMGISA-N 320.439 4.105 30 40 DIEB N#Cc1ccc(CCC(=O)c2ccc(Br)cc2)cc1 3327264 GPXLIRUZRSRSNU-UHFFFAOYSA-N 314.182 4.136 30 40 DIEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccccc3)S2)c1 5530707 LYKAZYLFKQOBAY-WJDWOHSUSA-N 308.406 4.195 30 40 DIEB Cc1ccc(NC(=S)Nc2cccc(C#N)c2)cc1Cl 6332978 UOLFLYQLBVOCTI-UHFFFAOYSA-N 301.802 4.329 30 40 DIEB Cc1ccc(C[C@H](C#N)Sc2nc3ccccc3nc2C)cc1 28191295 QCASCJKRQQXDRL-MRXNPFEDSA-N 319.433 4.474 30 40 DIEB CC(C)=C[C@@H]1[C@H](C(=O)[C@@H](C#N)c2nc3ccccc3o2)C1(C)C 41541975 AGINNEDFWGIGPB-XJKCOSOUSA-N 308.381 4.242 30 40 DIEB C[C@@H](c1ccco1)N(C(=O)N[C@H](C)c1cccc(C#N)c1)C1CC1 86426038 UVOSAJOELWWCEK-KGLIPLIRSA-N 323.396 4.147 30 40 DIEB OC(Cc1ccc(Cl)s1)=Nc1cccc2c1OCC[C@H]2O 330032457 NIOBIOUIZDYENA-GFCCVEGCSA-N 323.801 4.048 30 40 DIEB C=CCc1cc(C=O)cc(OC)c1OCc1cccc(Cl)c1 409087372 CHCJIEHWRPOUIW-UHFFFAOYSA-N 316.784 4.469 30 40 DIEB Cc1nn(C)c(Cl)c1/C=N/c1cc(Cl)cc(Cl)c1 159869 YKTMTYCTSFQTGF-OMCISZLKSA-N 302.592 4.439 30 40 DIEB NC1=N/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21 5731776 QROZJKHQJHQABJ-UHFFFAOYSA-N 323.705 4.156 30 40 DIEB COc1ccc(/C=C/C(=O)c2cccc(Cl)c2)cc1OC 7743207 DLNUKQKPVGRZTR-SOFGYWHQSA-N 302.757 4.253 30 40 DIEB O=[N+]([O-])c1ccccc1/C=N/NCc1c(Cl)cccc1Cl 9195793 WRBURNXHCBPOEH-CAOOACKPSA-N 324.167 4.025 30 40 DIEB C#Cc1cccc(N[C@H](C)C(=O)Nc2cccc(Cl)c2C)c1 24977128 UJUAMGCSRZTESB-CYBMUJFWSA-N 312.800 4.069 30 40 DIEB C[C@@H]1C=C2[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 263592637 AIIKBXMSWCMKJB-UNJYMBQKSA-N 300.442 4.045 30 40 DIEB Cc1cc(/C=N/c2ccco2)c(C)n1-c1cccc([N+](=O)[O-])c1 408773164 HDMCQDSVHGYFAW-WOJGMQOQSA-N 309.325 4.346 30 40 DIEB N#Cc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1C#N 567059 NCEBWDMTRDRXBC-AWQFTUOYSA-N 300.148 4.487 30 40 DIEB O=C(O)c1ccc(O)c(/C=N/c2cccc(Cl)c2Cl)c1 1435293 BLGRHRKAYFLKJJ-REZTVBANSA-N 310.136 4.148 30 40 DIEB Cc1ccc(O)c(C(=O)/C=C/c2ccc(Br)cc2)c1 4393128 XIPRBIIIPOOPMM-WEVVVXLNSA-N 317.182 4.359 30 40 DIEB COc1cccc(OC)c1/C=C/C(=O)c1ccc(Cl)s1 5211013 WQSRFOAHPSQLCM-VOTSOKGWSA-N 308.786 4.315 30 40 DIEB C=CCNC(=O)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 12902794 KTLMXNRXDBDQLH-UHFFFAOYSA-N 322.339 4.064 30 40 DIEB Cc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2C(F)(F)F)c1O 16269569 DAJLEQOBLMGDHZ-UFWORHAWSA-N 324.258 4.378 30 40 DIEB CCCCSc1nnc(C(F)F)n1/N=C/c1ccc(C)cc1 36611846 CNXOHIXMNJLJSC-VCHYOVAHSA-N 324.400 4.299 30 40 DIEB CC(C)N/C(=N/C1CCCCC1)NCc1cc2ccccc2o1 72283266 ZAWBGMUBFSEJBV-UHFFFAOYSA-N 313.445 4.209 30 40 DIEB Fc1ccc(N/N=C/c2cccc(C(F)(F)F)c2)c(F)c1 4947717 VDZWQDCFGAHRDM-DNTJNYDQSA-N 300.230 4.430 30 40 DIEB O/N=C1/CCCCCC[C@H]1SC(=S)NC1CCCCC1 5374634 RSDHNGVQLBFNLT-CPZHOGDASA-N 314.520 4.480 30 40 DIEB CN1/C(=C\C=N/c2cccc(C(=O)O)c2)C(C)(C)c2ccccc21 12664351 LDMDQKOEGAASFX-OAMKOZAGSA-N 320.392 4.399 30 40 DIEB biogenic Cc1ccsc1/C=C1/S/C(=N/c2ccc(F)cc2)NC1=O 15013265 QLZRRPKZVSFULB-MDWZMJQESA-N 318.398 4.087 30 40 DIEB Cc1ccc(/C=C2\COC/C(=C\c3ccc(C)cc3)C2=O)cc1 16955559 ATYNPNUVLVKRFM-AYKLPDECSA-N 304.389 4.370 30 40 DIEB CCn1cc(/C=C2\Oc3c(ccc(O)c3C)C2=O)c2ccccc21 26439499 BTBLYQKTCPHXIJ-ZDLGFXPLSA-N 319.360 4.291 30 40 DIEB C=CCc1ccccc1OCc1nc2cc(OCC)ccc2[nH]1 33327167 ANYSYMDYJFKGQU-UHFFFAOYSA-N 308.381 4.269 30 40 DIEB Cc1ccc(C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)o1 40139816 FRYBTUIQHFKFSS-DHZHZOJOSA-N 319.360 4.458 30 40 DIEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc[nH]1 4036500 CKRNACWXSUHXAH-GOSISDBHSA-N 307.397 4.237 30 40 DIEB Cc1ccc(-c2csc(N/N=C/c3ccc(O)cc3)n2)cc1 4582248 VDDSJWUNOQBTFA-VCHYOVAHSA-N 309.394 4.270 30 40 DIEB COc1cccc(C(=O)/C=C/c2cccc(Br)c2)c1 5128908 GXNRKFCQSHOOIZ-CMDGGOBGSA-N 317.182 4.354 30 40 DIEB O=C(/C=C/c1ccc[nH]1)c1ccccc1OCc1ccccc1 5279093 XFRSTVFRIPUMGT-OUKQBFOZSA-N 303.361 4.490 30 40 DIEB Cc1[nH]c2ccc(C(=O)OCc3ccccc3C#N)cc2c1C 19054313 OMISAPJODLUMGQ-UHFFFAOYSA-N 304.349 4.013 30 40 DIEB O=C(Cc1ccsc1)Nc1cccc(C#Cc2cccs2)c1 24926521 QNNLIDLQPWKIFB-UHFFFAOYSA-N 323.442 4.391 30 40 DIEB CCCCC(=O)Nc1ccc2nc(NN=C(C)C)sc2c1 72229636 ZVYHEBHCOPJJNV-UHFFFAOYSA-N 304.419 4.233 30 40 DIEB Cc1ccc(Oc2c(N)cc(C#N)n2Cc2cccc(F)c2)cc1 225880781 PWQCFXBCBPVLRL-UHFFFAOYSA-N 321.355 4.230 30 40 DIEB O=C(O)c1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1 409182880 PNAKNQIWPVNCQC-OUKQBFOZSA-N 317.344 4.347 30 40 DIEB COc1cccc(/C=N/c2ccc(NC(=O)CC(C)C)cc2)c1 62679 PLGWJHYHHWPXJM-DEDYPNTBSA-N 310.397 4.430 30 40 DIEB CCCCCCCCCCC(=O)C(=O)c1ccc(O)cc1O 1563306 PVDXAIKBCAWQJZ-UHFFFAOYSA-N 306.402 4.380 30 40 DIEB C#CCOC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1 2154422 SWEIWJJZNBDXDC-UHFFFAOYSA-N 310.296 4.224 30 40 DIEB Cc1cc(C)c2sc(NC(=O)c3ccc(C#N)cc3)nc2c1 2713915 NJXJPWCWZBVLBZ-UHFFFAOYSA-N 307.378 4.037 30 40 DIEB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1 5456728 ICVSJQZQTJSNBN-UHFFFAOYSA-N 314.772 4.008 30 40 DIEB CC(C)C(=O)Nc1cccc(/N=C/c2cc(Cl)ccc2O)c1 5841480 KPKSWJBCHBVVGN-VXLYETTFSA-N 316.788 4.391 30 40 DIEB C=CCOc1ccc(NC(=O)[C@@H](CC)Oc2ccccc2)cc1 8104672 PFTLGNMBBLPMRG-GOSISDBHSA-N 311.381 4.048 30 40 DIEB CN1/C(=C/C=N/c2ccc(C(=O)O)cc2)C(C)(C)c2ccccc21 8536206 KGGNWESWHZLPMI-XLECEWEHSA-N 320.392 4.399 30 40 DIEB CC(=O)Nc1ccc(/C=C/C(=O)c2ccc3c(c2)CCCC3)cc1 16404787 WCDAKVJOUZWSCN-MDWZMJQESA-N 319.404 4.420 30 40 DIEB C/C=C(C)\C=N/Nc1nnc(N/N=C\C(C)=C\C)c2ccccc12 31669984 VTZJNVBINZKWIB-WYKCAMTLSA-N 322.416 4.358 30 40 DIEB C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)CC[C@]3(C)[C@H]2CC1 33831860 ZPZXDIXYWKXDHN-AEVHBADWSA-N 318.457 4.177 30 40 DIEB biogenic,in-vitro C=CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2CCCC 38882487 ZQUSMAKILHACBU-UHFFFAOYSA-N 315.413 4.491 30 40 DIEB COc1ccc([C@@H]2CC(=O)C=C(Nc3ccccc3C#N)C2)cc1 117835 PMCVUOZSMMWHIS-INIZCTEOSA-N 318.376 4.009 30 40 DIEB CC(C)(C)C1CCC(=NNC(=S)NC2CCCCC2)CC1 6299178 CYUSKTMLNRUGRU-UHFFFAOYSA-N 309.523 4.376 30 40 DIEB Cc1c(C(=O)c2ccc(F)cc2)c2ccccn2c1CCC#N 6550082 QRJUIBFTKGZMLA-UHFFFAOYSA-N 306.340 4.074 30 40 DIEB COc1ccc(Cl)cc1/C=N/NCc1ccccc1Cl 8811760 WWFOIXCSBVPCRP-VXLYETTFSA-N 309.196 4.126 30 40 DIEB Cc1ccc(C(=O)c2c(C)oc3cc(C#N)c(C#N)cc23)cc1 36559172 RWJZZMACDFUFBL-UHFFFAOYSA-N 300.317 4.024 30 40 DIEB Cc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c(Cl)c1 44842772 YJRVIYOABDNHHJ-VOTSOKGWSA-N 315.756 4.186 30 40 DIEB C=CCOc1ccc(NC(=S)NC(C(C)C)C(C)C)cc1 225328222 HXLIQDYODSIRLZ-UHFFFAOYSA-N 306.475 4.218 30 40 DIEB C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@H](O)C1=CCOC1=O 2061000964 NNNUJNWMFLYQTF-YZLZLFLDSA-N 318.457 4.019 30 40 DIEB Cc1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 124488 KRNWTHJQUBDIRP-UHFFFAOYSA-N 319.389 4.243 30 40 DIEB CC[C@@H](C)n1nc(OCc2cccc3ccccc23)c(C#N)c1N 225834044 WXWKNKSIEIZWSH-CYBMUJFWSA-N 320.396 4.040 30 40 DIEB C=C(C)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 5746279 RLMBPUVQJBQSMK-UHFFFAOYSA-N 315.438 4.075 30 40 DIEB C[C@@H](C#N)CSc1ccccc1NC(=O)C[C@H]1C=CCC1 65453465 WSNDPQHUGGIPIZ-KBPBESRZSA-N 300.427 4.233 30 40 DIEB COc1ccc(C(=O)C2=C[C@H]3Cc4ccccc4[C@@H]3C=C2)cc1 107767672 FCOIQWUHJQIHKB-YLJYHZDGSA-N 302.373 4.330 30 40 DIEB Cc1nc(-c2ccccc2NC(=O)c2cccc(C#N)c2)cs1 208008248 FXRFMLBQVOKGLP-UHFFFAOYSA-N 319.389 4.243 30 40 DIEB N#CCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1 8062163 RKQBQOUDPQPHGA-UHFFFAOYSA-N 304.271 4.024 30 40 DIEB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccc(C#N)cc1 12927220 MFZRUKFBRJMRSZ-UHFFFAOYSA-N 313.360 4.181 30 40 DIEB C[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(C#N)cc1 14738629 APNBKXOQEZBGAI-CQSZACIVSA-N 316.360 4.117 30 40 DIEB O=C1N/C(=N\C2CCCC2)S/C1=C\c1cccc2ccccc12 20987329 AFEQBBLQFDXGOQ-ATVHPVEESA-N 322.433 4.342 30 40 DIEB COc1ccc2cc(C(=O)/C=C/c3c(C)n[nH]c3C)ccc2c1 40114060 GKLRLRUIHRZXBU-CMDGGOBGSA-N 306.365 4.084 30 40 DIEB Cc1cc(C#N)c(C)n1-c1ccc(Br)cc1Cl 223706103 UNGMORZJEAVTDT-UHFFFAOYSA-N 309.594 4.382 30 40 DIEB CCCCCCCCNC(=S)Nc1ccc2nccnc2c1 408735587 TWXRKQNGJZYFOX-UHFFFAOYSA-N 316.474 4.277 30 40 DIEB C=CCc1cccc2cc(C(=O)Nc3ccccc3C)c(=O)oc12 195146 XLRFAVWTRQWIOD-UHFFFAOYSA-N 319.360 4.082 30 40 DIEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccccc1Cl 975811 YVXHSTXXAFYIKA-UVTDQMKNSA-N 314.797 4.232 30 40 DIEB N#Cc1ccccc1COc1ncnc2sc3c(c12)CCCC3 3599543 FGKJEIUKMWQAGT-UHFFFAOYSA-N 321.405 4.021 30 40 DIEB Cc1ccccc1/C=N\N1C(=O)[C@@H](C)S[C@@H]1c1ccccc1C 5663036 ALFNGVYJTRFKEG-ZGXWBIKRSA-N 324.449 4.300 30 40 DIEB CCCOc1ccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)cc1 7890508 YQSBDEPHFPPXDC-CPNJWEJPSA-N 312.369 4.010 30 40 DIEB CCC(=O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O 15121776 PQPRTPXWQQQKJC-KDXRDGMUSA-N 306.402 4.019 30 40 DIEB biogenic O=[N+]([O-])c1ccc(/C=C/C=N\Nc2nc3ccccc3s2)cc1 16545377 FGBOPDBABTYGRP-IYPPWORVSA-N 324.365 4.316 30 40 DIEB O=C(/C=C\c1ccc(Br)cc1)c1ccccc1O 32016849 RBCJPKVEKWAARH-YFHOEESVSA-N 303.155 4.051 30 40 DIEB N#Cc1ccccc1/C=C/C(=O)N1CCCSc2ccccc21 58378803 MKSMMSZHINQIQF-ZHACJKMWSA-N 320.417 4.100 30 40 DIEB Cc1cc(/C(O)=N/C2(c3ccc(Cl)cc3)CCCC2)cnn1 329907923 UBDVLNVEJMEHBX-UHFFFAOYSA-N 315.804 4.213 30 40 DIEB C=CCOc1ccc(C(=O)Nc2cccc(F)c2)cc1OCC 408556220 JBUNLOFGWZKJSP-UHFFFAOYSA-N 315.344 4.042 30 40 DIEB CN(C)c1ccc(-n2cccc2/C=N/c2ccc(F)cc2)cc1 408955119 WJDLMCOBPBFGKG-KGENOOAVSA-N 307.372 4.433 30 40 DIEB COc1cccc(/C=N/c2cccc(C(C)=O)c2)c1OC(C)C 409011888 OWQKZUXKONDLJN-UDWIEESQSA-N 311.381 4.436 30 40 DIEB N#CC1(c2ccccc2)CCN(Cc2cc(F)ccc2F)CC1 1204214270 RVRZHXSVYIPAGT-UHFFFAOYSA-N 312.363 4.022 30 40 DIEB CCN1c2ccccc2C[C@@](C#N)(CCN(C)C)c2ccccc21 1565843 NMGNTQDDUWMBKZ-OAQYLSRUSA-N 319.452 4.114 30 40 DIEB CN(C)c1ccc(/C=N/c2ccc(Cc3ccncc3)cc2)cc1 1740587 GZGIZKWMSRXKIM-XQNSMLJCSA-N 315.420 4.489 30 40 DIEB CCCCn1c(/N=C/c2cc(OC)ccc2O)nc2ccccc21 2267077 NQBLRTCYDCGDIM-DEDYPNTBSA-N 323.396 4.301 30 40 DIEB C/C(=C\C(=O)[C@H](C#N)c1nc(C)cs1)c1ccccc1Cl 103873590 JNYUWLCYLMMAKO-RSPDNQDQSA-N 316.813 4.385 30 40 DIEB Cc1cc(/C=N\O)cc(C)c1OC(=O)c1ccc(C(C)C)cc1 256052708 OILWRUDWCBVQQU-JAIQZWGSSA-N 311.381 4.454 30 40 DIEB Cc1sc(NC(=O)CCCCC#N)nc1-c1ccc(F)cc1 593944897 AFPCOXBLRMDXEB-UHFFFAOYSA-N 317.389 4.280 30 40 DIEB CCOC(=O)c1ccc(/N=C\c2c(O)ccc3ccccc23)cc1 61311 CWWAKPGLKRKXRP-BKUYFWCQSA-N 319.360 4.473 30 40 DIEB O=C(/C=C/C(=O)c1ccc(Br)cc1)c1ccccc1 3168031 HHHSTAAMVPRUBF-ZHACJKMWSA-N 315.166 4.071 30 40 DIEB C=CCOc1cccc(NC(=O)CCc2ccc(CC)cc2)c1 10325238 ACRYUCFAVBWDKU-UHFFFAOYSA-N 309.409 4.385 30 40 DIEB CS/C(=N\C#N)SCSc1nc2ccccc2s1 17117772 OTWXBTPLDVHTLZ-JLHYYAGUSA-N 311.482 4.279 30 40 DIEB Cc1nc(-c2ccc(CCNc3cnccc3C#N)cc2)cs1 94133051 BYFJBFRDXZVVQJ-UHFFFAOYSA-N 320.421 4.040 30 40 DIEB C[C@H](SCc1nnc(C(C)(C)C)o1)c1ccc(C#N)cc1 95412918 PUTGYXLJUKAXPF-NSHDSACASA-N 301.415 4.233 30 40 DIEB Cc1cnc(CNc2cccc(OCc3cccc(C#N)c3)c2)o1 95418374 OTSVPALILPEPBX-UHFFFAOYSA-N 319.364 4.046 30 40 DIEB Cc1c(Cl)cccc1/N=C/c1ccc(N2CCOCC2)cc1 409083483 AUYOZSXNRYNEHZ-DEDYPNTBSA-N 314.816 4.236 30 40 DIEB COc1cc(N2CCCC2)c(OC)cc1/C=N/c1ccccc1 409100673 RJSSGGNMIDNWRN-XSFVSMFZSA-N 310.397 4.055 30 40 DIEB C=CCOc1ccc(CNc2ccc(OC)cc2)cc1OCC 409111188 ASJCBUYUNAKPCD-UHFFFAOYSA-N 313.397 4.271 30 40 DIEB C=CCn1cnc2scc(-c3ccc4ccccc4c3)c2c1=O 936997 KGRVGNXOJWLQOO-UHFFFAOYSA-N 318.401 4.464 30 40 DIEB CC(=O)Nc1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1 5129475 SFTDZCBSWPOSEF-DHZHZOJOSA-N 305.333 4.287 30 40 DIEB Cc1[nH]c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2c1C 9552120 HYLDKRVNPYPULH-UHFFFAOYSA-N 304.349 4.013 30 40 DIEB CCCc1cc(=O)oc2cc(OCc3ccccc3C#N)ccc12 18536765 QHDFDXOTBADURB-UHFFFAOYSA-N 319.360 4.196 30 40 DIEB C=CCOC(=O)c1ccc2nc(-c3cccc(F)c3)sc2c1 73635142 JEIHNPFEUUWGNI-UHFFFAOYSA-N 313.353 4.445 30 40 DIEB Cc1ccc(Oc2c(N)cc(C#N)n2Cc2cccc(C)c2)cc1 225880623 OITGFKASUYYHHH-UHFFFAOYSA-N 317.392 4.399 30 40 DIEB C[C@@H](Sc1ccccc1Cl)C(=O)Nc1ccccc1C#N 3342274 RCJMYJIMMOPORD-LLVKDONJSA-N 316.813 4.331 30 40 DIEB Nc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Cl)cc1Cl 4358825 SHJRCJQTMMBTGH-REZTVBANSA-N 310.140 4.234 30 40 DIEB N#Cc1ccc(COc2ncnc3sc4c(c23)CCCC4)cc1 6472258 PSFFTRDAUPUPSE-UHFFFAOYSA-N 321.405 4.021 30 40 DIEB CSCc1ccc(C(=O)Nc2ccc(C#N)c(Cl)c2)cc1 8345782 NMDSAHXKUOGOMS-UHFFFAOYSA-N 316.813 4.327 30 40 DIEB O=C1C(O)=C[C@H](Nc2cccc(C(F)(F)F)c2)c2ccccc21 72422426 HDDXWCKIKMGOPN-AWEZNQCLSA-N 319.282 4.497 30 40 DIEB C[C@H](NCc1ccc(-c2ccccc2C#N)cc1)c1cccnc1 90997645 AIPJOTFHQULBKV-INIZCTEOSA-N 313.404 4.471 30 40 DIEB CC[C@@H](NC(=S)Nc1ccc(CC#N)cc1)c1ccc(C)cc1 225483101 XITPWELRJNYLQP-GOSISDBHSA-N 323.465 4.499 30 40 DIEB N#Cc1nc(-c2ccc(F)cc2)oc1NCCc1ccccc1 65810 AHVSAJLFHBKLAS-UHFFFAOYSA-N 307.328 4.007 30 40 DIEB N#Cc1cc(Cl)nc(Oc2ccc(Br)cc2)c1 166644 ZPSNEQNGQDETFA-UHFFFAOYSA-N 309.550 4.161 30 40 DIEB CCCCCCCCNC1=C(Cl)C(=O)c2ccccc2C1=O 1592210 QEFIUSZAQVMYNY-UHFFFAOYSA-N 319.832 4.466 30 40 DIEB Cc1c(C(=O)c2ccc(F)cc2F)c2ccccn2c1CCC#N 3242400 UXVXXMIMZWXKOB-UHFFFAOYSA-N 324.330 4.213 30 40 DIEB O=C(NCC#Cc1ccccc1)c1sccc1-c1ccccc1 55316446 RBOMNFGIMJMRKD-UHFFFAOYSA-N 317.413 4.197 30 40 DIEB CCC(=O)Nc1c(C)cc2nc(N/N=C(/C)CC)sc2c1C 72228557 GDJKYHTZIOBKPA-GRSHGNNSSA-N 318.446 4.459 30 40 DIEB Cc1ncc([N+](=O)[O-])n1[C@H]1CCCCCCCCCC/C1=N/O 100966169 PTGSDVXFSZWWSL-LSVCFVEQSA-N 322.409 4.386 30 40 DIEB C=CCOc1ccc(NC(=O)Cc2cccc(Cl)c2)cc1 224436466 LFJBXQRQYMXULF-UHFFFAOYSA-N 301.773 4.086 30 40 DIEB COCc1cccc(NC(=O)Nc2ccc(C(C)(C)C#N)cc2)c1 79101357 HVBTVYOZCGYFFJ-UHFFFAOYSA-N 323.396 4.278 30 40 DIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)cc1 100128191 MCUIWPVWSHJFMI-AWEZNQCLSA-N 318.376 4.224 30 40 DIEB C#CCOC(=O)c1cccc(OCc2cccc3ccccc23)c1 216850108 QQNVNBOHRXQUPP-UHFFFAOYSA-N 316.356 4.209 30 40 DIEB COc1ccc([N+](=O)[O-])cc1/N=C/c1c(C)[nH]c2ccccc12 96428 BWRLFSKVSJLQTF-VCHYOVAHSA-N 309.325 4.144 30 40 DIEB N#Cc1cc(-c2cccc(Cl)c2)cn(Cc2ccccc2)c1=O 1391884 BGHVGOFOGRRTEC-UHFFFAOYSA-N 320.779 4.089 30 40 DIEB Cc1cccc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)c1 2339158 DAPSMTPLCBHDKU-BOPFTXTBSA-N 300.431 4.179 30 40 DIEB C=CCOC[C@H]1C[C@@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl 4683810 RANOUTODVJUUNK-AVPPRXQKSA-N 302.028 4.257 30 40 DIEB CCOc1cccc(/C=N/c2ccc(Br)cc2)c1O 5273503 PTCGFLQEOFLCDW-LICLKQGHSA-N 320.186 4.304 30 40 DIEB CCN(CC)c1ccc(/C=N/c2nc(Cl)cc(Cl)n2)cc1 5321821 GCDSPAAHTKGXKU-VCHYOVAHSA-N 323.227 4.380 30 40 DIEB C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CO)[C@@H](O)CC[C@]3(C)[C@H]2CC1 28968268 OJSKJQFODPKTBT-APNJTCTJSA-N 304.474 4.085 30 40 DIEB biogenic,in-vitro COCc1ccccc1CNc1c(C#N)cnc2c(C)cccc12 89689024 JSNBQHGXYLBWPB-UHFFFAOYSA-N 317.392 4.173 30 40 DIEB COc1ccc(C(F)(F)F)cc1C(=O)C(F)(F)C(F)(F)F 575242939 NGPYCYYACVCMOA-UHFFFAOYSA-N 322.151 4.094 30 40 DIEB COc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1 575358393 LJJBHUHOUYNACG-UHFFFAOYSA-N 318.188 4.019 30 40 DIEB C=CCN1C(=O)c2ccccc2[C@@H]1c1c(C)[nH]c2ccccc12 4680865 CENWIZRZRRUZNF-LJQANCHMSA-N 302.377 4.208 30 40 DIEB C=CC[n+]1c(C)csc1Nc1cccc(Br)c1 5571423 UOWFXMAQUZQNHW-UHFFFAOYSA-O 310.240 4.036 30 40 DIEB Cc1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1[N+](=O)[O-] 59104352 DMGBJIKMLDRBKV-CPNJWEJPSA-N 309.369 4.254 30 40 DIEB Oc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)F)cc1 1565662268 HNZDBBYRTUAADP-UHFFFAOYSA-N 320.204 4.384 30 40 DIEB O=[N+]([O-])c1ccc(/C(=N\O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 4091612 QACJJSJDZRHUJF-MZFSYSMJSA-N 316.744 4.230 30 40 DIEB CO/N=C1/C[C@@H](C)Cc2nnc(-c3ccc(Cl)c(C)c3)cc21 6268016 SROVBKHHLXJYRF-ZDPQPNMKSA-N 315.804 4.038 30 40 DIEB C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]3O)[C@@H]21 118926362 HZWZHWTZLZZBFF-OCKKNLLRSA-N 302.458 4.125 30 40 DIEB COc1cc(OC)c(/N=C/c2ccc(N(C)C)cc2)cc1Cl 2166701 LBSQQPVAXQQQKI-YBFXNURJSA-N 318.804 4.174 30 40 DIEB CCOc1cc(/C=N/Nc2ccc(C)cc2)cc(Cl)c1O 4647020 JGONNWDKDNSZNE-VCHYOVAHSA-N 304.777 4.199 30 40 DIEB Clc1ccc(/C=N/Nc2nncc3ccccc23)cc1Cl 5119693 NNYINZSHSAMYSB-QGMBQPNBSA-N 317.179 4.383 30 40 DIEB COc1ccc(C(=O)O/N=C2/CCC/C2=C\c2ccccc2)cc1 17194616 JPEHXBNJNKFMBG-JNWXMYNPSA-N 321.376 4.476 30 40 DIEB CC[N+](/C=C\C(=O)c1ccc(Br)cc1)(CC)CC 33373986 WLQWELFIOVRXHV-QXMHVHEDSA-N 311.243 4.022 30 40 DIEB N#CCOc1ccccc1/C=C/C(=O)c1ccc(F)c(Cl)c1 44027424 BUFVPLOXKOWEGA-SOFGYWHQSA-N 315.731 4.278 30 40 DIEB Cc1c(Cl)cccc1/N=C/c1ccc(O[C@@H](C)C(=O)O)cc1 59248379 SYOWQUFGTGGJDM-NJDFMEINSA-N 317.772 4.251 30 40 DIEB CCN(CC)CCC#C[C@@](O)(c1ccccc1)C1CCCCC1 2226277 DDVUZUDVWMZRBI-OAQYLSRUSA-N 313.485 4.190 30 40 DIEB Cc1cc(C)c2nc(C)cc(N/N=C/c3ccc(O)cc3)c2c1 5006986 MDMUKNRLKSHWEN-RGVLZGJSSA-N 305.381 4.312 30 40 DIEB C/C(N)=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1 16940982 DYARXNMLIMAUCA-UHFFFAOYSA-N 316.404 4.287 30 40 DIEB COc1cc(/C=C2/Cc3ccccc3C2=O)cc(Cl)c1OC 33538365 FMSFHBXUBGUXCT-QPEQYQDCSA-N 314.768 4.180 30 40 DIEB Cc1ccccc1Oc1c(N)cc(C#N)n1Cc1ccccc1F 225879552 IBFBMWMVBDXPAS-UHFFFAOYSA-N 321.355 4.230 30 40 DIEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C 4429287 XMUAORABVRJUDU-LEKSSAKUSA-N 312.453 4.500 30 40 DIEB biogenic,in-vitro N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCO3)[nH]c1=S 5997829 WXBKCEOFHYERSP-UHFFFAOYSA-N 324.283 4.030 30 40 DIEB Cc1cccnc1/C=C/C(=O)c1cccc(Br)c1 96006577 HPCUDUYZPYQJEE-BQYQJAHWSA-N 302.171 4.049 30 40 DIEB CN(C)c1ccc(-n2cccc2/C=N/Cc2ccccc2)cc1 198076078 MYVQBCOXZPHBJD-LTGZKZEYSA-N 303.409 4.162 30 40 DIEB C=CCOC(=O)c1cc(-n2cccc2)ccc1N1CCC(C)CC1 226278670 NZYVLFHEUUPCLD-UHFFFAOYSA-N 324.424 4.056 30 40 DIEB Cc1c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cccc1C(=O)O 409069259 IFVFVNREZPOSOY-CAOOACKPSA-N 318.716 4.005 30 40 DIEB COc1cc(N2CCCCC2)ccc1/C=N/Nc1ccccc1 409235847 COGFDRIPLPUYBO-HMMYKYKNSA-N 309.413 4.132 30 40 DIEB CN(C)c1ccc(/N=C\c2ccc(N3CCCCC3)cc2)cc1 408962002 WVAUYJMYZQFMOQ-PGMHBOJBSA-N 307.441 4.494 30 40 DIEB COc1cc(Cl)c(/C=C2\Cc3ccccc3C2=O)cc1OC 409369441 NRCOOARMFGOAKR-MDWZMJQESA-N 314.768 4.180 30 40 DIEB C[C@@H]1CCc2c(sc(/N=C/c3nc4ccccc4[nH]3)c2C#N)C1 501801 WESROMKFLJWXKW-JZOCJUILSA-N 320.421 4.371 30 40 DIEB Cc1ccc(C(=O)/C=C\c2cc(Br)ccc2O)cc1 33378732 ZSUBZRVGYKESBB-VURMDHGXSA-N 317.182 4.359 30 40 DIEB Cc1ccc(C)c(-c2csc(N/N=C/c3ccccn3)n2)c1 57996452 BXBHORYJIAWBIG-VXLYETTFSA-N 308.410 4.268 30 40 DIEB C=C(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100477187 KSQRGPQLCIXCCL-UHFFFAOYSA-N 324.968 4.363 30 40 DIEB C=CCOC(=O)/C=C/c1cccc(OCc2ccc(F)cc2)c1 216894784 ANARHXPMMVURBZ-DHZHZOJOSA-N 312.340 4.147 30 40 DIEB Cc1cc(C=C2C(=O)CC(C)(C)CC2=O)c(C)n1-c1ccccc1 3177168 JWIDJTNAKDLWER-UHFFFAOYSA-N 321.420 4.436 30 40 DIEB Cc1ccccc1-c1nnc(SCc2ccccc2C#N)o1 5230813 GSFWLRDTBXNQTC-UHFFFAOYSA-N 307.378 4.209 30 40 DIEB N#Cc1cccc(CSc2nc(CCC3CCCC3)n[nH]2)c1 12733553 AGRDHHVHTGEIGR-UHFFFAOYSA-N 312.442 4.091 30 40 DIEB C=CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1 57435456 IQGOXNSGHBNNBV-KPKJPENVSA-N 324.376 4.165 30 40 DIEB C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118933756 RSPVYDFKEFBSTK-INIPNLRTSA-N 320.448 4.217 30 40 DIEB C[C@@](C#N)(c1ccccc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F 3199852 BWPUVPSHAZMJRV-OAHLLOKOSA-N 320.270 4.443 30 40 DIEB CCCn1c(S[C@H](C)C#N)nc2ccc(C(F)(F)F)cc21 12520211 XRIMZRJAYWLPMK-SECBINFHSA-N 313.348 4.469 30 40 DIEB COc1ccc(C(=O)/C=C/Nc2ccc(C)c(Cl)c2)cc1 16312813 JOOYFBUUWARJDE-MDZDMXLPSA-N 301.773 4.466 30 40 DIEB C#CCN(C(=O)c1cc2ccc(F)cc2nc1C)C1CCCCC1 58153110 LKMCDDNXOPDSBW-UHFFFAOYSA-N 324.399 4.090 30 40 DIEB O=C(/C=C\Nc1ccc2c(c1)OCO2)c1cccc2ccccc12 4957223 CQAAVSXOVIMZQR-KHPPLWFESA-N 317.344 4.377 30 40 DIEB S=C(Nc1ccccc1)N1CCS/C1=N\c1ccccc1 5338406 BZXPNKLIRCHUIJ-VLGSPTGOSA-N 313.451 4.120 30 40 DIEB C#CCOc1ccc(/C=N/c2ccc(CC)cc2)cc1OCC 8084870 IYZPDJYPKQRHPC-RCCKNPSSSA-N 307.393 4.410 30 40 DIEB CC1=C(Cl)C(=O)C(Cl)=C(C)C1=NC(=O)c1ccc(C)cc1 16779963 SUQXHFMYAITMDU-UHFFFAOYSA-N 322.191 4.185 30 40 DIEB Cc1cc(C)cc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c1 555494 SKHKUWBDCNZIOP-UHFFFAOYSA-N 317.392 4.077 30 40 DIEB Cc1cc2c(cc1C)/C(=C/C(=O)c1ccccc1)NC(C)(C)C2 1300860 NEHZXIPQMFWIBO-UNOMPAQXSA-N 305.421 4.452 30 40 DIEB COc1ccc([C@H]2C[C@H]2/C(C)=N/OC(=O)c2ccc(C)cc2)cc1 4084810 YNOWZCQFIFSQHO-JKMYOGEHSA-N 323.392 4.340 30 40 DIEB Cc1cc(C)nc(N/N=C/c2cccc(Oc3ccccc3)c2)n1 4809039 CYNCKIDJVUBVQA-DEDYPNTBSA-N 318.380 4.332 30 40 DIEB N#Cc1cccc(CSc2nnc3c4ccccc4ccn23)c1 45222066 ZLXVILGHKRYKQQ-UHFFFAOYSA-N 316.389 4.046 30 40 DIEB CCCCCCCC[C@@H](O)/C=C/[C@H](O)CCCCCC(=O)O 85603941 IPRLELFMTNDNMN-MHYRICRISA-N 314.466 4.050 30 40 DIEB Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccc(O)c([N+](=O)[O-])c1)CC2 96767096 LVCRTHYBSXEQRJ-ZROIWOOFSA-N 323.348 4.130 30 40 DIEB Cc1cccc(/N=C\c2ccc(OCC(=O)OC(C)C)cc2)c1 409190710 VOVGBJSILSDEQP-NDENLUEZSA-N 311.381 4.076 30 40 DIEB CC(C)COc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O 3084898 UGQQOLKMSKHSKB-VCHYOVAHSA-N 314.341 4.086 30 40 DIEB CCn1c(/C=N/Nc2nc3ccccc3s2)nc2ccccc21 4108686 STLAXYPSLXOBKS-WOJGMQOQSA-N 321.409 4.112 30 40 DIEB COc1ccc(/C=N\O)cc1OCc1cccc2ccccc12 11801221 OYEWGZXVVNJMSK-NDENLUEZSA-N 307.349 4.236 30 40 DIEB CCOc1ccc(/N=C\c2cc(Br)ccc2O)cc1 100242759 RWTSBLZRCLRZSA-YVLHZVERSA-N 320.186 4.304 30 40 DIEB Cc1ccc(C(=O)O)cc1/N=C\c1ccc(N2CCCC2)cc1 408959524 AIFIIYLKPNFHLS-MOSHPQCFSA-N 308.381 4.044 30 40 DIEB COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C#N)cc1)N2 4623680 BGBZOKOFRIRTMX-UWVAXJGDSA-N 302.377 4.393 30 40 DIEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(OC)cc1OC)C2 4821238 YUVBGASFKYICCO-BFUOFWGJSA-N 315.413 4.025 30 40 DIEB O=C(/C=C/c1ccc2c(c1)OCCO2)c1cc2ccccc2o1 5129478 IDFAZSZLKUMPMI-FNORWQNLSA-N 306.317 4.100 30 40 DIEB Cc1ccc(N/N=C\c2c(C)nn(-c3ccccc3)c2C)cc1 38373255 SUYZZHXJXDTIIM-MOSHPQCFSA-N 304.397 4.244 30 40 DIEB Cc1sc(N/N=C/c2ccc(O)cc2)nc1-c1ccccc1 38710959 LHYSGWXFAHQQHD-WOJGMQOQSA-N 309.394 4.270 30 40 DIEB Cc1c(/C=N\Nc2ccc3ccccc3n2)c2ccccc2n1C 408854851 ALKRHOBZHHUDAJ-BKUYFWCQSA-N 314.392 4.481 30 40 DIEB CSC(SC)=C1CC/C(=C/c2ccc(N(C)C)cc2)C1=O 3351218 QXATYSASODMCQI-QBFSEMIESA-N 319.495 4.437 30 40 DIEB COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Cl)c1O 5128024 DQUFBVXZRAENJT-VMPITWQZSA-N 302.757 4.259 30 40 DIEB O=C1C(=O)c2ccccc2/C1=C\c1ccc(Cl)cc1Cl 5604669 WPPVENGAYIISBE-NTUHNPAUSA-N 303.144 4.299 30 40 DIEB CC(C)N1C/C(=C/c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 12401574 VPTROTDUOBVEPE-IWXNDQKYSA-N 317.432 4.447 30 40 DIEB CC(=O)c1cc(C#N)c(SCCCc2ccccc2)nc1C 12816887 MNCVMCIEUNSZHA-UHFFFAOYSA-N 310.422 4.189 30 40 DIEB CSc1ncc(/C=N/n2c3ccccc3c3ccccc32)cn1 13957162 IKDWMVLUIZUMSC-CIAFOILYSA-N 318.405 4.189 30 40 DIEB N#CCCN(C(=S)Nc1ccccc1F)C1CCCCC1 16450405 IDVZZRSCWGOOED-UHFFFAOYSA-N 305.422 4.071 30 40 DIEB Cc1nnc([C@H](C)Nc2cccc(Oc3ccc(C#N)cc3)c2)o1 79030681 RVRSPEFKBJDJGE-LBPRGKRZSA-N 320.352 4.215 30 40 DIEB O=C1CCCC2=C1[C@H](c1cccs1)CC(=O)N2c1ccccc1 1079457 VFERVKGVFNIHGT-AWEZNQCLSA-N 323.417 4.276 30 40 DIEB CCCCCC#C[C@]1(O)c2ccccc2C(=O)N1c1ccccc1 3128715 NZNBKXNINNAPDS-NRFANRHFSA-N 319.404 4.076 30 40 DIEB Cc1ccc(-n2c(C)nnc2SCc2ccc(C#N)cc2)cc1 4354767 JAWVJDBBGOJYJH-UHFFFAOYSA-N 320.421 4.048 30 40 DIEB COCc1ccc(/C=C/C(=O)c2ccc(Br)cc2)o1 5007037 DYTJVPWSMQSWLG-CMDGGOBGSA-N 321.170 4.085 30 40 DIEB COc1ccc(/C(C)=N/Nc2ccc(C)c(Cl)c2)c(O)c1 5163488 KEXFYQNFMCWADD-WOJGMQOQSA-N 304.777 4.199 30 40 DIEB CC1=C/C(=N\OCC(=O)O)C[C@@H](c2ccc(C(C)C)cc2)C1 5822287 YGNVPFIQWFVWQL-QBHGPPCGSA-N 301.386 4.091 30 40 DIEB C=CCOc1ccc(NC(=O)c2ccc(OCCC)cc2)cc1 8104700 FGXFKDICSLSUNR-UHFFFAOYSA-N 311.381 4.293 30 40 DIEB CCc1ccc2ncc(C#N)c(N3CCc4ccccc4C3)c2c1 16841784 UZAVPMNBSXJTKX-UHFFFAOYSA-N 313.404 4.232 30 40 DIEB CCCCCNc1nc(CCC)c2c(c1C#N)CC(C)(C)OC2 19708486 AQNSPOAETHBCGX-UHFFFAOYSA-N 315.461 4.359 30 40 DIEB Oc1ccc(Br)cc1/C=N/Cc1ccccc1Cl 44835654 UKTHFQPGDKDTML-RQZCQDPDSA-N 324.605 4.427 30 40 DIEB C=C(C)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1 547370 CZWZYNOSXHJOBD-UHFFFAOYSA-N 322.433 4.362 30 40 DIEB C=CCc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O 4109532 DGHVGPNNEUVQBY-UHFFFAOYSA-N 306.361 4.409 30 40 DIEB Cc1sc(NC(=O)CCSc2ccccc2)c(C#N)c1C 4570321 WMLCXXYUOLFWJI-UHFFFAOYSA-N 316.451 4.358 30 40 DIEB Cc1ccc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)o1 8550942 NRRVHFPEMBXKMQ-MDWZMJQESA-N 318.785 4.133 30 40 DIEB C=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](/C(C)=C/C)C2(C)C)CC1=O 25722938 SNDVMQGQCDITNS-WMNGZJALSA-N 302.414 4.002 30 40 DIEB C=CCN(C(=O)COc1ccc(C)cc1)[C@@H]1CCc2ccccc21 40089734 FQHANKRLIQCKIK-HXUWFJFHSA-N 321.420 4.076 30 40 DIEB COc1ccc([C@H]2CC=C(B3O[C@H](C)C(C)(C)O3)CC2)cc1 585672802 DPNZVRSKBXXDHU-KGLIPLIRSA-N 300.207 4.130 30 40 DIEB COc1cccc(CS/C(=N\C#N)Nc2cccc(F)c2)c1 6458100 PUJWZYGYIXGVGT-UHFFFAOYSA-N 315.373 4.017 30 40 DIEB CCc1ccc([C@@H](NC(=O)c2cccc(C#N)c2)C(C)C)cc1 7060967 YRGBFVJBABPPLR-IBGZPJMESA-N 306.409 4.248 30 40 DIEB Cc1nc2ccc(N/C(S)=N/C3CCCCC3)cc2nc1C 13571426 NYVGOFYAODJIEV-UHFFFAOYSA-N 314.458 4.277 30 40 DIEB COc1ccccc1C(=O)O/N=C1/C[C@H]2CC[C@]1(C)C2(C)C 16739516 OHPRVFCTLAXVIQ-GYQOHJKCSA-N 301.386 4.054 30 40 DIEB N#Cc1ccc(-c2ccc(/C=N/c3cccc(C(=O)O)c3)o2)cc1 409021878 CYKBOSXCLSEEHV-CIAFOILYSA-N 316.316 4.267 30 40 DIEB Cc1ccc2cccc(Oc3ccc([N+](=O)[O-])c(C#N)c3)c2n1 2543447 CJSLUPOLPYRLGT-UHFFFAOYSA-N 305.293 4.115 30 40 DIEB Cc1cc(C)c2c(c1)/C(=N/Nc1ccccc1[N+](=O)[O-])CCC2 5781589 AYUUIMRMIIGJEL-KNTRCKAVSA-N 309.369 4.364 30 40 DIEB N#C[C@@H](C(=O)c1cc2ccccc2[nH]1)c1nc2ccccc2s1 47365510 JUKXWVGWZBVVFT-LBPRGKRZSA-N 317.373 4.268 30 40 DIEB CC(C)=NNc1nc2cc(C)c(NC(=O)C(C)C)c(C)c2s1 72228562 OCQXKCHKOQPTIQ-UHFFFAOYSA-N 318.446 4.315 30 40 DIEB CCCCCCCCCc1c(C)nc2nc(S)nn2c1C 100446111 YVFIFMDVQDUZRU-UHFFFAOYSA-N 306.479 4.323 30 40 DIEB O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C(F)(F)F 101739375 DOBMVTKHIHGYGC-UHFFFAOYSA-N 324.142 4.398 30 40 DIEB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]12C 257345469 NVUUMOOKVFONOM-GXUNQHPWSA-N 300.442 4.333 30 40 DIEB Cc1ccc([C@H]2C[C@@H](C)CCN2C(=O)c2ccc(C#N)s2)o1 331658556 RYJIAZJXCPXPBR-SMDDNHRTSA-N 314.410 4.135 30 40 DIEB N#C[C@H](C(=O)c1sc2ccccc2c1Cl)c1ccccn1 1294430 HPGRTSPGIYEHTG-NSHDSACASA-N 312.781 4.440 30 40 DIEB C=CCn1c(COc2ccccc2-c2ccccc2)n[nH]c1=S 6054432 XNCJERXKKKDMPY-UHFFFAOYSA-N 323.421 4.373 30 40 DIEB C#CCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 8570418 FPJWJAYATLTBOJ-UHFFFAOYSA-N 301.345 4.104 30 40 DIEB C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccccc1C(=O)O 409182250 JMKRCCJVGNPVRY-ZHACJKMWSA-N 315.756 4.237 30 40 DIEB N#Cc1ccc(NC(=O)c2cc(C3CC3)nc3ccccc23)cc1 8406137 POGAOCUNTCEBLV-UHFFFAOYSA-N 313.360 4.236 30 40 DIEB C/C(=N\N=C(/S)NCc1ccccc1)c1ccc(Cl)s1 13686855 LPMLLEOMADJENW-LICLKQGHSA-N 323.874 4.201 30 40 DIEB CC(C)(C)CNC(=O)c1ccccc1Sc1ccccc1C#N 20436831 ZKKLUNBFRFYCAK-UHFFFAOYSA-N 324.449 4.485 30 40 DIEB C[C@@H](c1ccccc1)n1cnnc1SCc1ccccc1C#N 48356065 JUPFDVKEUWPESN-AWEZNQCLSA-N 320.421 4.051 30 40 DIEB Cc1ccc([C@@H](CNc2ccc(C#N)c(Cl)c2)N(C)C)cc1 78612957 VWPVFOARXCSWTA-GOSISDBHSA-N 313.832 4.235 30 40 DIEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccccc3)S2)c1 83316833 PYAOIRXGIIVORU-BOPFTXTBSA-N 322.433 4.064 30 40 DIEB CC(C)=C(F)C(=O)Nc1cccc(OCc2cccc(C#N)c2)c1 89914035 RTBGHAPIFLYMGJ-UHFFFAOYSA-N 324.355 4.339 30 40 DIEB Oc1ccc2oc3c(c2c1/C=N\Cc1ccncc1)CCCC3 100717604 DVBZTSCFPHABQS-MTJSOVHGSA-N 306.365 4.031 30 40 DIEB CC(C)(C)c1cnc(CCC(O)=Nc2ccc(O)cc2F)o1 330032421 MUQAVNNVNKZZRW-UHFFFAOYSA-N 306.337 4.038 30 40 DIEB CC(C)N1C(=O)/C(=C\c2ccco2)S/C1=N\c1ccccc1 408910230 JATCVKXIJGPYDI-ODVGHASUSA-N 312.394 4.292 30 40 DIEB CSc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 6622546 AEFZXIBYKXJLET-UFWORHAWSA-N 311.332 4.268 30 40 DIEB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccccc1C#N 7996228 LSUHYXANYDWBAX-UHFFFAOYSA-N 319.389 4.243 30 40 DIEB C=CCOC[C@H](O)CN(C)CCCCCCCCCCCC 104144277 LRBQRWUEWNCQLE-LJQANCHMSA-N 313.526 4.403 30 40 DIEB Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1C(C)C 408594579 UDLQLOUYMDKPKN-VCHYOVAHSA-N 315.373 4.145 30 40 DIEB C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1 28743364 GTZXMGAECWVDAY-SNVBAGLBSA-N 319.191 4.356 30 40 DIEB CCOC(=O)c1ccccc1N/C(C)=C/C(=O)c1ccc(C)cc1 32100397 MSKPBRUDRWTUPV-FYWRMAATSA-N 323.392 4.370 30 40 DIEB CC(C)N/C(=N\c1cccc(C(F)(F)F)c1)c1ccncc1 50914238 XWBVLOLKOWPFFJ-UHFFFAOYSA-N 307.319 4.177 30 40 DIEB in-vitro C/C(=C\C(=O)c1ccncc1)Nc1ccc(Br)cc1 101154153 BVYOGWOXNAPMRP-ZHACJKMWSA-N 317.186 4.043 30 40 DIEB C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(N)=O)[C@@H]1CCc1ccoc1 504727437 URHREARJCYLNNG-LCLWPZTBSA-N 315.457 4.476 30 40 DIEB biogenic COc1ccc(OC)c(/N=C/c2c(O)cc(C)c(Cl)c2C)c1 1435142 LVJIQGLTOADGGP-DJKKODMXSA-N 319.788 4.430 30 40 DIEB CCOc1ccc2c(c1)O/C(=C\c1cn(C)c3ccccc13)C2=O 28182496 QHCAPSWODALAEJ-GRSHGNNSSA-N 319.360 4.193 30 40 DIEB CN(C)c1ccnc(Nc2ccc(Cl)cc2Cl)c1C#N 36382157 FXOFBMOKPGSCJQ-UHFFFAOYSA-N 307.184 4.070 30 40 DIEB CCO/C(=N\Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1 100988563 REHOCSSIZSMJPS-SDXDJHTJSA-N 319.748 4.058 30 40 DIEB CCOc1ccccc1/N=C\c1cc([N+](=O)[O-])ccc1Cl 105409772 UQFOFWIOCSOEER-YVLHZVERSA-N 304.733 4.398 30 40 DIEB COc1ccc2ccccc2c1/C=N/Nc1cccc(Cl)n1 4591723 WVXAVBGEBFUBDF-YBFXNURJSA-N 311.772 4.343 30 40 DIEB C(=N/N=C1/C[C@@H](c2ccccc2)N=N1)\c1c[nH]c2ccccc12 5024421 DXAAIJKDMGDTIX-HXPWWBQOSA-N 301.353 4.498 30 40 DIEB Cc1c(C(=O)c2c(F)cccc2F)c2ccccn2c1CCC#N 6848428 CZEVMQOYDKFUTR-UHFFFAOYSA-N 324.330 4.213 30 40 DIEB COc1ccccc1/C=C/C(=O)c1cccc(Br)c1 7717879 GOAXJQWCGFTDCT-MDZDMXLPSA-N 317.182 4.354 30 40 DIEB C[C@H]1CC(=O)c2c(OCc3cccc(C#N)c3)ccc(Cl)c21 31856989 SRJOTXYUFXQFKZ-NSHDSACASA-N 311.768 4.481 30 40 DIEB C=CCOc1ccc(CN(C)C(=O)c2c[nH]c3ccccc23)cc1 32736292 XVUYXYASTLEUAI-UHFFFAOYSA-N 320.392 4.005 30 40 DIEB N#Cc1ccc(C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)cc1 40069418 XJPAFFIKAUYDIG-QGZVFWFLSA-N 310.784 4.189 30 40 DIEB COc1ccc(N/C=C/C(=O)c2ccc(C)c(C)c2)c(OC)c1 44843892 RTURYNMDOFZGEZ-MDZDMXLPSA-N 311.381 4.129 30 40 DIEB CC1=C(C)C[C@H]2C(=O)C(c3cccc(Cl)c3)=CC(=O)[C@@H]2C1 100879839 JZAZCZFLFMTXQT-HZPDHXFCSA-N 300.785 4.238 30 40 DIEB CC(C)c1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 197712135 RHYIWLZAGZPSRY-RCCKNPSSSA-N 308.425 4.397 30 40 DIEB N#Cc1cc(N)c(Cc2ccccc2)n1Cc1ccccc1Cl 225854174 MMGVRXNBWPVSDU-UHFFFAOYSA-N 321.811 4.234 30 40 DIEB Cc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1Cl 409099382 QYVAWTUEHAHWOO-DEDYPNTBSA-N 314.816 4.236 30 40 DIEB CCCCCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16889816 CKSQXBGUQMIXAQ-RVDMUPIBSA-N 308.338 4.261 30 40 DIEB N#Cc1ccccc1-c1ccc(COC(=O)c2ccco2)cc1 22414600 FMCYYBUGGSNPAB-UHFFFAOYSA-N 303.317 4.175 30 40 DIEB CC(=O)Nc1ccc(SCc2cn3ccccc3c2C#N)cc1 54446983 CHYJQUCRDVHDLS-UHFFFAOYSA-N 321.405 4.062 30 40 DIEB O/N=C\c1ccccc1Oc1ccc(Br)cc1F 100468175 ACEWLXJZGVFVRT-PXNMLYILSA-N 310.122 4.189 30 40 DIEB Cc1ccc(NC=C2C(=O)CC(c3ccc(F)cc3)CC2=O)cc1 2445844 MKYZBDVWMFUVBK-UHFFFAOYSA-N 323.367 4.146 30 40 DIEB N#Cc1ccsc1NC(=O)CSc1ccccc1Cl 6351786 WYPNLVRQNVKAMA-UHFFFAOYSA-N 308.815 4.004 30 40 DIEB N#Cc1c(/N=C/c2nc3ccccc3[nH]2)sc2c1CCCC2 13774005 CMQPHBWPPKMXEK-VXLYETTFSA-N 306.394 4.125 30 40 DIEB COc1cccc(-n2cc(-c3ccc(Cl)cc3)c(C#N)c2N)c1 15108237 JYBCRTTXJHYKPG-UHFFFAOYSA-N 323.783 4.260 30 40 DIEB C#CCOC(=O)c1ccc(OCc2cccc3ccccc23)cc1 216852507 PACGQVFHSQDYQS-UHFFFAOYSA-N 316.356 4.209 30 40 DIEB O=[N+]([O-])c1cccc(/C=N/c2ccc3c4c(cccc24)CC3)c1O 3131180 ANQWMBUAVJXWIS-RGVLZGJSSA-N 318.332 4.303 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](F)C2=O 4726715 WVGGMHNJNOYSMF-NBBHSKLNSA-N 304.405 4.035 30 40 DIEB biogenic,in-vitro O=C(/C=C/c1ccccc1F)c1cccc(Br)c1 7717876 DTNKTUWIUBGNSQ-CMDGGOBGSA-N 305.146 4.484 30 40 DIEB Cc1ccc(-n2cc(-c3ccccc3)nc2SCC#N)cc1 12523643 KPKQVEIAWPCFMX-UHFFFAOYSA-N 305.406 4.463 30 40 DIEB C[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@@H]4CC[C@@H]3C4)c2C#N)C1 100447335 LUMIUGYARCZIEF-BYNQJWBRSA-N 314.454 4.119 30 40 DIEB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)n2c(nc3ccccc32)c1C#N 83687 KAAGQXWQHHUCBP-KBPBESRZSA-N 318.424 4.150 30 40 DIEB C=CCn1c(SCc2cccc(F)c2)nnc1-c1ccco1 524006 LNLQLACYYLLQPL-UHFFFAOYSA-N 315.373 4.156 30 40 DIEB CC(C)c1ccc(NC(=S)N/N=C/c2ccc(C#N)cc2)cc1 3320890 IPOJFBOAZVOCPU-UDWIEESQSA-N 322.437 4.002 30 40 DIEB O/N=C1\Cc2ccccc2[C@H]1N1CCC(Cc2ccccc2)CC1 6829450 GEIJOHAFNRWGQC-JBCNATCCSA-N 320.436 4.069 30 40 DIEB Fc1ccc(-c2csc(N/N=C/c3cccs3)n2)cc1 15230032 FFVYHNCRUKVSEY-LZYBPNLTSA-N 303.387 4.457 30 40 DIEB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(CC#N)cc1 22533169 YBMVAPBZERQDQV-IBGZPJMESA-N 322.408 4.166 30 40 DIEB CC(C)Cc1ccc([C@@H](C)CC2=CC[C@@H](CN(C)C)C2=O)cc1 31821252 JDHYMWAEZLVCTP-JXFKEZNVSA-N 313.485 4.456 30 40 DIEB CCN(Cc1cccc(N[C@@H](C)c2cccc(C#N)c2)c1)C(C)=O 97045632 RYYGOSZGUSHGRP-HNNXBMFYSA-N 321.424 4.100 30 40 DIEB CN(C)C[C@@H]1CCC/C(=C/c2ccc(Cl)c(Cl)c2)C1=O 1855945 XZHSEFMXDPDUKO-FSBNRTBOSA-N 312.240 4.308 30 40 DIEB C[C@@H](C#N)OC(=O)c1cc(-c2cccs2)nc2ccccc12 3425456 QEVDHCZESFBGKH-NSHDSACASA-N 308.362 4.032 30 40 DIEB O=C1N/C(=N/c2cccc(Cl)c2)S/C1=C/c1cccs1 12032490 SWUCJZLINQKBBX-XYOKQWHBSA-N 320.826 4.293 30 40 DIEB CC(=O)/C=C/c1c(-c2ccc(Cl)cc2)nc2sccn12 12351456 HZIWWIOPOKRVMX-FARCUNLSSA-N 302.786 4.318 30 40 DIEB CC1(C)CC(=O)C2=C(C1)Nc1cccnc1N[C@@H]2c1ccccc1 20467340 QBOPFPRELHEPBI-GOSISDBHSA-N 319.408 4.304 30 40 DIEB C#CC[C@@H](CC)NC1CCN(c2ccc(C(C)(C)C)cc2)CC1 97228403 SSRFKRYLDDYISM-GOSISDBHSA-N 312.501 4.344 30 40 DIEB Cc1cccc(Oc2c(N)cc(C#N)n2Cc2ccc(F)cc2)c1 225880231 YALAZLSRIGDXQM-UHFFFAOYSA-N 321.355 4.230 30 40 DIEB CC[C@H](C)Oc1ccc(/C=N/OCc2ccccc2C#N)cc1 408597127 WOWDGFQCTYBDFE-PCXKXAPESA-N 308.381 4.286 30 40 DIEB CCN(CC)CCC#C[C@](O)(c1ccccc1)C1CCCCC1 2226279 DDVUZUDVWMZRBI-NRFANRHFSA-N 313.485 4.190 30 40 DIEB COc1ccc2c(c1)CC[C@H]1C2=CC(=O)C[C@H]1c1ccccc1 4293007 DIXQISWGQZORSL-UXHICEINSA-N 304.389 4.398 30 40 DIEB biogenic O=C(/C=C/c1ccccc1Cl)c1ccc2c(c1)OCCO2 4832375 RQRVAPQKPPIFGH-FNORWQNLSA-N 300.741 4.007 30 40 DIEB CC(C)N(CC[C@@](C#N)(c1ccccc1)c1ccccn1)C(C)C 5138315 SSDIPWVFVFRNKB-OAQYLSRUSA-N 321.468 4.400 30 40 DIEB O=C(/C=C/c1cccc(O)c1)c1ccc(N2CCCCC2)cc1 7621333 ZEOIXOVEVLXPJV-KPKJPENVSA-N 307.393 4.279 30 40 DIEB Cc1ccc(NCc2ccccc2C#N)c(Br)c1 20039901 CPTYNCXSJSTZQP-UHFFFAOYSA-N 301.187 4.241 30 40 DIEB Cc1ccc(NC(=S)Nc2ccc(C#N)cc2)cc1Cl 71761795 WXDQBODXJRBGTF-UHFFFAOYSA-N 301.802 4.329 30 40 DIEB C#CC[C@H](NC(=O)Cc1cccc2ccccc12)c1ccccc1 89261516 QYEWIRLUOCCAJT-NRFANRHFSA-N 313.400 4.263 30 40 DIEB C=CCOc1cccc(NC(=S)NCCSC(C)(C)C)c1 225352258 HEMCLXCYPMNQOY-UHFFFAOYSA-N 324.515 4.070 30 40 DIEB C=C(Br)CCc1cc(Br)ccc1F 952958825 OOBQJQRGYQITKB-UHFFFAOYSA-N 307.988 4.429 30 40 DIEB CC(C)=CCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5601469 KXKSTFJRCXDCBU-RVDMUPIBSA-N 306.322 4.037 30 40 DIEB Cc1ncc([N+](=O)[O-])n1[C@@H]1CCCCCCCCCC/C1=N/O 100966167 PTGSDVXFSZWWSL-SULWINFOSA-N 322.409 4.386 30 40 DIEB CCCCCCCCS(=O)(=O)[C@@H]1CCCCCC/C1=N\O 103013227 CSGBVAMBSRWGTF-IBOXJLQUSA-N 317.495 4.315 30 40 DIEB N#CC(C#N)[C@@H](CC(=O)c1cccs1)c1cccc(Cl)c1 1262344 VXSVYNHOEUJBSH-AWEZNQCLSA-N 314.797 4.421 30 40 DIEB Cc1ccc(C(=O)O/N=C2\CCSc3ccc(C)cc32)cc1 1396249 GUMJUHLIYYTNJZ-KNTRCKAVSA-N 311.406 4.360 30 40 DIEB CCc1c(C)sc(NC(=O)/C=C/c2ccc(F)cc2)c1C#N 2806690 HQOFKIIWHQOSCI-RMKNXTFCSA-N 314.385 4.282 30 40 DIEB C=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C 4217175 YPVUHOBTCWJYNQ-SLHNCBLASA-N 300.442 4.189 30 40 DIEB in-man Cc1ccccc1/C=N\N1C(=O)[C@@H](C)S[C@H]1c1ccccc1C 5663033 ALFNGVYJTRFKEG-MHGUWOPYSA-N 324.449 4.300 30 40 DIEB N#Cc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 5944171 MVSOYGIVHKCOQH-UHFFFAOYSA-N 315.254 4.294 30 40 DIEB Cc1oc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c1C 100251807 LZHXTZAVKJBUOV-REZTVBANSA-N 303.705 4.080 30 40 DIEB CC(=O)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 256435867 JGMOKGBVKVMRFX-RLLAOZKESA-N 312.453 4.500 30 40 DIEB CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1cccc(Cl)c1 1422968 IRKOLUKBESMAJA-LBPRGKRZSA-N 304.773 4.014 30 40 DIEB C/C(=C1/C(=O)C[C@@H]2[C@H]1C2(C)C)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 2150857 YMYZFEUFVGKZEM-XVZZZJECSA-N 301.474 4.406 30 40 DIEB C=CCNCc1ccc(OCc2ccc(Cl)cc2)c(OC)c1 8471483 JQXGDTFXSBBLMP-UHFFFAOYSA-N 317.816 4.203 30 40 DIEB CCOC(=O)c1cccc(/N=C/c2ccc3ccccc3c2O)c1 32101604 WYZNRWOBYIRCCK-FYJGNVAPSA-N 319.360 4.473 30 40 DIEB C=CCc1cc(/C=N\c2ccc(N(C)C)cc2)cc(OCC)c1O 408848558 ZTWLVCCTILADPG-STZFKDTASA-N 324.424 4.336 30 40 DIEB O=C1CCC2=C1[C@H](c1cccnc1)c1c(ccc3ccccc13)N2 1427169 MHTSNPGZMYEOIY-LJQANCHMSA-N 312.372 4.409 30 40 DIEB O=C1/C(=C/c2ccco2)Oc2cc(OCc3ccccc3)ccc21 5184544 KUTWCURDACSWIX-UNOMPAQXSA-N 318.328 4.475 30 40 DIEB COc1ccc(OC)c(/N=C\c2c(O)ccc3ccccc23)c1 5287725 SSRBCJKWTKJNPT-NDENLUEZSA-N 307.349 4.313 30 40 DIEB C[C@H](NCc1cccc(C#N)c1)c1ccccc1Br 11039263 UUDIANUADXYJPD-LBPRGKRZSA-N 315.214 4.172 30 40 DIEB C=CCSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1 4145361 JAZSHXQVEBGFPS-UHFFFAOYSA-N 321.449 4.445 30 40 DIEB COc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)cc1 5061660 AGEKBMLRLTVUGG-QGZVFWFLSA-N 308.377 4.234 30 40 DIEB O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccccc1Cl 13476314 YVXHSTXXAFYIKA-GXDHUFHOSA-N 314.797 4.232 30 40 DIEB CC(C)(CCC#N)CNc1cccc(NC(=O)c2ccoc2)c1 95428901 NNYITOKXBOJRHB-UHFFFAOYSA-N 311.385 4.274 30 40 DIEB Cc1ccc(CNc2oc(COc3ccccc3)nc2C#N)cc1 351828 QZZHZIMSOMMKSY-UHFFFAOYSA-N 319.364 4.046 30 40 DIEB O=[N+]([O-])c1ccc(COc2ccc3ccccc3c2/C=N/O)cc1 11893022 QOVMWOXDEBRZMN-YBFXNURJSA-N 322.320 4.135 30 40 DIEB C=C(C)COc1ccc(-c2cc3cc(OC)ccc3oc2=O)cc1 12900239 YGLXQTWBAKELGO-UHFFFAOYSA-N 322.360 4.424 30 40 DIEB biogenic Cc1cccc2c1N=C(O)/C2=N\Nc1ncc(Cl)cc1Cl 13062612 UQICQURMGMRHOE-UHFFFAOYSA-N 321.167 4.115 30 40 DIEB O=C(/C=C/c1ccc(OCc2cscn2)cc1)c1cccnc1 42665184 RCFHYWQPIWNYFW-VMPITWQZSA-N 322.389 4.013 30 40 DIEB N#CCc1nc2cc(Cl)c(Cl)cc2n1Cc1ccccc1 225296933 KDECZFQTLBCYAR-UHFFFAOYSA-N 316.191 4.457 30 40 DIEB COc1ccc2ccc(OC)c(/C=N\Nc3ccccc3)c2c1 409008632 ZAFBKMBWDCSSBI-MOSHPQCFSA-N 306.365 4.303 30 40 DIEB Cc1ccc(C(=O)/C=C/OC(=O)c2ccc(Cl)cc2)cc1 174431 RJYYEXWYEVAJPL-ZHACJKMWSA-N 300.741 4.202 30 40 DIEB N#CCC[C@H]1[C@H](C#N)[C@@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl 5600786 OLOUVKVPMPHARG-JDYBYMESSA-N 310.011 4.108 30 40 DIEB Cc1cc(C)c2nc(NC(=O)c3cccc(C#N)c3)sc2c1 5637445 JEQGKPMQDLTOCR-UHFFFAOYSA-N 307.378 4.037 30 40 DIEB C=CCNc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1 36614069 UAYBNLIXTGYVFE-UHFFFAOYSA-N 313.710 4.414 30 40 DIEB N#C[C@H](Cc1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1 57523379 FIYJPBGYAOWJKB-JTQLQIEISA-N 324.327 4.088 30 40 DIEB CC1(C)[C@H]2CC=C(/C=N\Nc3c(F)c(F)nc(F)c3F)[C@@H]1C2 84668230 DOVAPWKKNHJXIX-XAISPDLZSA-N 313.298 4.028 30 40 DIEB C=C[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 100098174 BARAZKHHMOWWQY-GSVOUGTGSA-N 312.078 4.208 30 40 DIEB CCCCCCCCCNC(=O)C(=O)Nc1ccc(CC)cc1 105420873 LWCLCBZYZBIOTJ-UHFFFAOYSA-N 318.461 4.054 30 40 DIEB N#CC[C@H](Nc1ccc(C(F)(F)F)c(C#N)n1)c1ccccc1 252506311 VYVXEMGEHNOKEU-ZDUSSCGKSA-N 316.286 4.039 30 40 DIEB COc1ccc(/C=C/C(=O)CCc2c[nH]c3ccccc23)cc1 351652 SUQDGVBWPDXPCR-UXBLZVDNSA-N 305.377 4.392 30 40 DIEB biogenic CCCCCCCCCC(=O)N[C@@H](C)[C@@H](O)c1ccccc1 1567953 BRCZCDQNJZAAGC-QFBILLFUSA-N 305.462 4.365 30 40 DIEB C=CCS/C(=N\C#N)S/C=C/C(=O)c1ccccc1F 4697425 YQODWNOGTYHHFM-RRYROPAKSA-N 306.387 4.012 30 40 DIEB Cc1ccccc1[C@H]1S/C(=N\c2ccccc2Cl)NC1=O 11690323 CDEGNMWONZNPKH-CQSZACIVSA-N 316.813 4.240 30 40 DIEB O=C1C(=CC2=Cc3cc(Cl)ccc3OC2)C(=O)c2ccccc21 36635984 WLXKDSZGICTWHJ-UHFFFAOYSA-N 322.747 4.121 30 40 DIEB CC(C)CCN(C(=O)Nc1ccc(Cl)c(C#N)c1)C1CC1 43911427 YJSIVLIUYRXNMC-UHFFFAOYSA-N 305.809 4.254 30 40 DIEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N/OC(=O)c1cccnc1Cl)C2 100310073 LEHSMHHXKJBPFH-FUUHZIFESA-N 306.793 4.094 30 40 DIEB C=CCSc1ccccc1C(=O)Nc1ccc(CC#N)cc1 219801103 QXVIQIATXQBROV-UHFFFAOYSA-N 308.406 4.283 30 40 DIEB C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1cccnc1 409054993 OXADRPFSOWOVDA-UDWIEESQSA-N 308.410 4.350 30 40 DIEB Cc1ccc(S[C@H](C)C(=O)Nc2ccccc2C#N)cc1C 3368724 CNUUAYUIIIFFGH-CQSZACIVSA-N 310.422 4.294 30 40 DIEB C/C(=C\C(=O)c1ccc(C)cc1)N(C)CCOc1ccccc1 6585652 PAEFYEBDXGIXNF-BMRADRMJSA-N 309.409 4.092 30 40 DIEB N#Cc1ccc(C(=O)Nc2ccccc2N2CCCCCC2)cc1 12799891 BLKJDFNGDHYPHM-UHFFFAOYSA-N 319.408 4.191 30 40 DIEB CC(C)c1cc2c(c(O)c1O)C1=C(CC2)C(C)(C)CCC1=O 13335591 NPQAMUFQEFLLCY-UHFFFAOYSA-N 300.398 4.310 30 40 DIEB endogenous,in-man CCOCCCNc1oc(-c2cccc3ccccc23)nc1C#N 16742554 HTBDGFRJHNPUDY-UHFFFAOYSA-N 321.380 4.205 30 40 DIEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N=C2 17054583 GEMCGARVIWMLRO-ZDUSSCGKSA-N 318.376 4.224 30 40 DIEB C=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 34645576 VFHDKUZLECTSQR-FJCZRMHDSA-N 318.501 4.307 30 40 DIEB C[C@@H]1C[C@@H]1/C(O)=N/C[C@@H]1CCC[C@H](C/N=C(\O)[C@@H]2C[C@H]2C)C1 82068097 UTWQKXGNLFEXNL-FGZZBPHYSA-N 306.450 4.018 30 40 DIEB CCCc1cc(=O)oc2cc(OCc3ccc(C#N)cc3)ccc12 3252304 XUVBPVUGMCAULV-UHFFFAOYSA-N 319.360 4.196 30 40 DIEB N#Cc1cccc(/C=C/C(=O)c2ccccc2C(F)(F)F)c1 12853099 LVSBZQFOVUHASM-CMDGGOBGSA-N 301.267 4.473 30 40 DIEB C=C[C@@]1(C)C=C2[C@H](O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 35465808 PLKOJNUQWAKPNC-ZEEKQVTDSA-N 318.457 4.177 30 40 DIEB biogenic,in-man CCc1nc([C@H](C#N)C(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)sc1C 83817765 RHEQCTJKURKBGQ-IPYPFGDCSA-N 316.470 4.429 30 40 DIEB O=C(/C=C(\O)C1CC1)c1cccc(OCc2ccc(F)cc2)c1 100469422 HKSYHMSMBRXMFB-WQRHYEAKSA-N 312.340 4.439 30 40 DIEB O/N=C\c1c(Sc2ccc(Cl)cc2)nc2sccn12 100923045 VLVHXNXVJGHAGI-AUWJEWJLSA-N 309.803 4.009 30 40 DIEB C[C@H](N[C@H]1CCCC[C@@]1(O)C#Cc1ccccc1)c1ccccc1 169410342 AARQIPNIUYKDTQ-YUXAGFNASA-N 319.448 4.063 30 40 DIEB CN1/C(=C\C=C2C(=O)CC(C)(C)CC2=O)C(C)(C)c2ccccc21 13041569 QRGITTVWNWQQTC-ODLFYWEKSA-N 323.436 4.183 30 40 DIEB CC(C)(C)[C@@H]1C=C(C2=C[C@H](C(C)(C)C)SC2=O)C(=O)S1 17118123 SZWAIPPJKMZPOG-TXEJJXNPSA-N 310.484 4.215 30 40 DIEB Cc1cccc(CC/N=C/c2cc(Br)ccc2O)c1 57411966 YONMHROASKNMDR-WOJGMQOQSA-N 318.214 4.125 30 40 DIEB N#Cc1cccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)c1 71761877 LQRKCVJGEJLLCY-UHFFFAOYSA-N 321.327 4.386 30 40 DIEB N#Cc1c(/N=C/c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 97797805 UDOGZYLMLNPBFB-VCHYOVAHSA-N 311.366 4.157 30 40 DIEB CCOc1cc(C#N)cc(Cl)c1OCc1cccc(F)c1 216826949 AAGREHPGAPWITI-UHFFFAOYSA-N 305.736 4.328 30 40 DIEB C=CCN1C(=O)S/C(=C/c2ccc(C(C)(C)C)cc2)C1=O 409070785 OWVBTKBKPQNOIK-SDNWHVSQSA-N 301.411 4.206 30 40 DIEB Oc1ccc(/C=N/c2cccc(Oc3ccccc3)c2)c(O)c1O 3248283 HGNLLBURSLIOFP-UDWIEESQSA-N 321.332 4.346 30 40 DIEB CN(C)c1ccc(/C=C/C=N\Nc2ccc3ccccc3n2)cc1 4719129 WDRDVIZJCQUMPX-NYRKXZQYSA-N 316.408 4.412 30 40 DIEB O=C(/C=C/c1ccccc1O)c1ccc(Br)cc1 8379971 HEJGDFOMSHMVLZ-JXMROGBWSA-N 303.155 4.051 30 40 DIEB COc1ccc(C/C(C)=N/N=C(\S)Nc2ccccc2)cc1 8687674 DBXLEYQEESQUFP-CPNJWEJPSA-N 313.426 4.012 30 40 DIEB CC(C)c1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1 10332387 RXZAZPHHOOWZNJ-UHFFFAOYSA-N 306.409 4.447 30 40 DIEB COc1ccc2c(c1C)O/C(=C\c1cn(C)c3ccccc13)C2=O 28182716 SCORWIQDDJXYRB-ZDLGFXPLSA-N 319.360 4.112 30 40 DIEB CCCn1c(C)cc(/C=C/C(=O)O[C@@H](CC#N)C(C)C)c1C 72310793 VIXMTCQXIKFXID-OZSKJFCKSA-N 302.418 4.010 30 40 DIEB CC(C)(C#N)C(=O)Nc1cccc(COC2CCCCC2)c1 96134067 JECVOQSHRKAJGQ-UHFFFAOYSA-N 300.402 4.024 30 40 DIEB Cc1ccc(C(=O)O)cc1/N=C\c1ccc(Cl)c([N+](=O)[O-])c1 409105389 IYFMFBCGIWMIHI-IUXPMGMMSA-N 318.716 4.005 30 40 DIEB CCCOc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1 10119016 ADLPQPDXWSADSW-DEDYPNTBSA-N 302.805 4.253 30 40 DIEB CC/C(=C\C(=O)c1ccccc1)Nc1ccc(OC)cc1OC 100519675 DDQWJXQZPYKKER-NTCAYCPXSA-N 311.381 4.293 30 40 DIEB COc1ccc(/N=C\c2cc(F)c(N3CCCC3)cc2C)cc1 107868251 HONBCKJNCHWDBU-BKUYFWCQSA-N 312.388 4.494 30 40 DIEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC/C2=N/O 118927716 SGALQGQEDXLRTC-PTNJIDMQSA-N 305.462 4.220 30 40 DIEB O=[N+]([O-])c1ccc(/N=C\c2ccc(N3CCCCC3)cc2)cc1 408960300 KWPULMSXEOPGET-RGEXLXHISA-N 309.369 4.336 30 40 DIEB N#Cc1cc(C(=O)N2CC3(CCCCC3)[C@@H]2c2ccccc2)c[nH]1 579087605 ZPSBTIVDCZFFLH-SFHVURJKSA-N 319.408 4.034 30 40 DIEB N#Cc1ccc(C(=O)OCc2ccc(Cl)cc2Cl)cc1 3315310 LIGGAVSKLWUGER-UHFFFAOYSA-N 306.148 4.222 30 40 DIEB O=C(O)c1ccc(N/N=C/c2ccc(-c3ccccc3)cc2)cc1 5415082 KOQCCYWRYRBRBA-KGENOOAVSA-N 316.360 4.498 30 40 DIEB N#Cc1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)cc1 6602134 QEEOCPSBEZMGPP-UHFFFAOYSA-N 312.372 4.405 30 40 DIEB C=C(C)COc1cccc(C(=O)NC2CCCCCCC2)c1 8570649 RSBCSTATTPUVFV-UHFFFAOYSA-N 301.430 4.484 30 40 DIEB O=C(/C=C\Nc1ccc(OC(F)(F)F)cc1)c1cccs1 16430470 KSHLLFIRQNQOQO-FPLPWBNLSA-N 313.300 4.455 30 40 DIEB CCc1c(C)sc(NC(=O)c2cccc(F)c2F)c1C#N 27921498 FVDIYHAKHUCBBR-UHFFFAOYSA-N 306.337 4.021 30 40 DIEB CC(C)N/C(=N\c1cccc(C(F)(F)F)c1)c1cccnc1 50914224 NAJNDOYLVITRGS-UHFFFAOYSA-N 307.319 4.177 30 40 DIEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3C(=C)C[C@]21CC 253617657 GCKFUYQCUCGESZ-ZEOIANDVSA-N 324.464 4.049 30 40 DIEB world Cc1nn(-c2ccccc2)c(C)c1/N=C/c1ccccc1[N+](=O)[O-] 408973273 AFHDHMUULYSGBB-XDHOZWIPSA-N 320.352 4.148 30 40 DIEB C=CCOc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1OCC 409110217 ULBNMOFAUAODTF-VBKFSLOCSA-N 321.376 4.143 30 40 DIEB Cc1ccc(/N=C\c2ccc(N3CCOCC3)c(F)c2)c(C)c1 409137458 VHWDKIDPHDPYSC-BKUYFWCQSA-N 312.388 4.030 30 40 DIEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc([N+](=O)[O-])c1O 409213453 VLUFBHIZYZMCGA-CAOOACKPSA-N 320.732 4.021 30 40 DIEB C=CCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2 539969 NGUXZMLQUVIRLE-UHFFFAOYSA-N 312.438 4.317 30 40 DIEB C=C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C 104395618 BFJGDRRSEQORFA-UQVNRYHBSA-N 312.453 4.468 30 40 DIEB Cc1cc(N2CCCC2)ccc1/C=N/c1cccc(C(=O)O)c1C 408960811 OGZHRQWWGOJJIK-FYJGNVAPSA-N 322.408 4.352 30 40 DIEB CC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)cc1 409247040 BLTFETGOOVXPGZ-LPYMAVHISA-N 317.392 4.442 30 40 DIEB C[C@@H]1C(=O)[C@](c2cccs2)(C2CCCCC2)CC[N+]1(C)C 1593240 ZFFYEAFAROICEQ-KDOFPFPSSA-N 306.495 4.004 30 40 DIEB N#Cc1c(OCc2ccccc2)nc(-c2ccco2)c2c1CCC2 12324499 APBSJZSSCPYBGK-UHFFFAOYSA-N 316.360 4.281 30 40 DIEB CCC/C(Cl)=N\OC(=O)Nc1ccc(Br)cc1 73335917 VXRQUUTTYZYBRH-XNTDXEJSSA-N 319.586 4.350 30 40 DIEB COc1ccc(OC)c(C(=O)/C=C\c2c(F)cccc2Cl)c1 97993104 RMNTVESZGDBHLH-FPLPWBNLSA-N 320.747 4.392 30 40 DIEB COc1ccc2c(c1)OCc1sc(/N=C/c3ccco3)nc1-2 408722782 NCEFUJHYNZFBCX-CAOOACKPSA-N 312.350 4.055 30 40 DIEB C=C1CC[C@H]2[C@@](C)(C(N)=O)CCC[C@]2(C)[C@H]1CCc1ccoc1 4061321 URHREARJCYLNNG-CUDHKJQZSA-N 315.457 4.476 30 40 DIEB biogenic C[C@H]1CCc2sc(NC(=O)c3ccccc3F)c(C#N)c2C1 4070067 ZYAPCALFEPLAHL-JTQLQIEISA-N 314.385 4.136 30 40 DIEB O=C1/C(=C/c2ccccc2OC(F)(F)F)Cc2ccccc21 12818341 GNZIBMFQRPSMNF-JLHYYAGUSA-N 304.267 4.408 30 40 DIEB C=CCOc1ccc(CN[C@H](C)c2ccncc2)cc1Cl 66969823 DOQLXPRYDUAVOZ-CYBMUJFWSA-N 302.805 4.151 30 40 DIEB N#CCCN(C(=O)c1cccs1)C12CC3CC(CC(C3)C1)C2 95941678 DOAFHONYWSYMKR-UHFFFAOYSA-N 314.454 4.073 30 40 DIEB C=CCN(CC=C)C(=O)c1csc(Nc2cccc(C)c2)n1 4687937 PYRGPBNSJIBAKF-UHFFFAOYSA-N 313.426 4.009 30 40 DIEB C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)CO 4942616 IERFAZQCIAZODG-YHDCXSKOSA-N 306.490 4.475 30 40 DIEB CCc1ccc(/C=C2\S/C(=N\c3ccccc3)NC2=O)cc1 5551563 RFLHKQISLNYRAV-VBKFSLOCSA-N 308.406 4.141 30 40 DIEB C=CCOC(=O)c1ccc2nc(-c3ccc(F)cc3)sc2c1 73635138 XXCFRDBQLZGSMV-UHFFFAOYSA-N 313.353 4.445 30 40 DIEB C=CCOc1ccc(NC(=S)NC2(CC)CCCC2)cc1 225868219 AIDUQSLPODEBAF-UHFFFAOYSA-N 304.459 4.261 30 40 DIEB Cc1cc(NC2CCCCC2)n2c(nc3ccccc32)c1C#N 187764 IKPBTRIATIBUPN-UHFFFAOYSA-N 304.397 4.412 30 40 DIEB N#Cc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1 3359267 JYGJPVWDRPWJNP-UHFFFAOYSA-N 319.408 4.045 30 40 DIEB CC(C)/N=C(/Nc1cccnc1)c1cccc(C(F)(F)F)c1 4051207 GVTRTTIIBSQWMD-UHFFFAOYSA-N 307.319 4.368 30 40 DIEB N#Cc1c(NC(=O)/C=C/c2cccs2)sc2c1CCCC2 4078636 UOCHSRGSHWGUIX-BQYQJAHWSA-N 314.435 4.212 30 40 DIEB CC(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N 5378268 FHDTWZKRHQLHIZ-UHFFFAOYSA-N 302.333 4.444 30 40 DIEB Cc1nc(NC(=O)c2cccc(C#N)c2)sc1-c1ccccc1 29921421 REZXGPIHIZCDCQ-UHFFFAOYSA-N 319.389 4.243 30 40 DIEB C=C[C@@](C)(O)C[C@H](O)/C=C(\C)C[C@@H](O)/C=C(\C)CCC=C(C)C 34425324 ORFNMFQBYRQSRP-HUSPZZORSA-N 322.489 4.064 30 40 DIEB biogenic,in-vitro Cc1nn(-c2ccccc2)c(Cl)c1/C=N/c1ccccc1C#N 100150274 BSBKEHJHEHPUDN-CIAFOILYSA-N 320.783 4.456 30 40 DIEB O=C(/C=C/Nc1ccc(F)cc1)c1ccc(OCCCF)cc1 100418657 LYAHPZRCGPFTCB-ZRDIBKRKSA-N 317.335 4.373 30 40 DIEB C=CCOc1ccc(C(=O)Nc2ccccc2C)cc1OCC 408535013 XERLEDORJZXMGD-UHFFFAOYSA-N 311.381 4.211 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1cccc(C)c1C 408739923 GPZNGRRNDVMHMO-RONKMWSCSA-N 305.381 4.045 30 40 DIEB CCOc1ccccc1/C=N/c1ccc(Cl)c([N+](=O)[O-])c1 65613 YXWLMSWVJWPGIJ-LICLKQGHSA-N 304.733 4.398 30 40 DIEB Cc1cc2c(cc1[N+](=O)[O-])-c1ncccc1/C2=N\C1CCCCC1 4834881 WYHKDKVQKOTYIB-XUTLUUPISA-N 321.380 4.449 30 40 DIEB C[C@H]1C[C@H]2[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 17300207 QRHBXQAFGLVWFW-ZTFPFXEASA-N 302.458 4.125 30 40 DIEB biogenic Cc1ccc(/C=C2/CN(C)C/C(=C\c3ccc(C)cc3)C2=O)cc1 19854760 GSIWVCZWHKCYRK-AYRZQKSOSA-N 317.432 4.285 30 40 DIEB C=C(C)c1nc(C#N)c(N/N=C/c2ccc(C(C)(C)C)cc2)o1 27562476 WAVWIHWSDNYATL-RGVLZGJSSA-N 308.385 4.323 30 40 DIEB O=C1/C(=C\c2csc(Br)c2)Cc2c(O)cccc21 32789531 USFUKFNZNXLHIJ-WTKPLQERSA-N 321.195 4.039 30 40 DIEB COc1cc(N/C=C/C(=O)c2ccc(C)c(C)c2)cc(OC)c1 44843907 YTBXPXNAUNKDON-BQYQJAHWSA-N 311.381 4.129 30 40 DIEB CC(=O)c1ccc(C#N)c(N2CCC(c3ccccc3)CC2)c1 95997088 VIAQUGIWAFESIC-UHFFFAOYSA-N 304.393 4.145 30 40 DIEB CCCC[C@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366684 KPPPEIDHPGRPFO-UCDQGNNVSA-N 306.446 4.308 30 40 DIEB C=CCSc1ccccc1C(=O)NCCSC(C)(C)C 219802571 NHBFVVKQAOMUKC-UHFFFAOYSA-N 309.500 4.226 30 40 DIEB C(=N/[C@H](c1ccccc1)n1nnc2ccccc21)\c1ccccc1 312209 OXUWMCHBYJDSCH-GDUPUGJQSA-N 312.376 4.097 30 40 DIEB CCn1cc(/C=C2/Oc3cc(OC)ccc3C2=O)c2ccccc21 8765424 PSEYNVLPRGEIFM-VXLYETTFSA-N 319.360 4.286 30 40 DIEB biogenic C=CCOc1ccc(NC(=O)c2cccc(OCC(=C)C)c2)cc1 10372935 DGNHQTCLSHYSDD-UHFFFAOYSA-N 323.392 4.459 30 40 DIEB COc1ccc([C@H]2CCCN2Cc2ccc(C#N)cc2F)cc1 12760966 NHPPSBGBJIELBJ-LJQANCHMSA-N 310.372 4.043 30 40 DIEB CSc1nsc(S/C=C\C(=O)c2cccc(C)c2)n1 16349039 BHJMDEDZKOCTKP-SREVYHEPSA-N 308.453 4.057 30 40 DIEB O=C(Nc1ccc(/N=C/c2ccncc2)cc1)c1ccccc1 16476791 USZPYBYFJPJTER-KGENOOAVSA-N 301.349 4.085 30 40 DIEB COc1ccc(N=Cc2c(O)ccc3ccccc23)c(OC)c1 254505463 FFDOZLBRDKTIOI-UHFFFAOYSA-N 307.349 4.313 30 40 DIEB N#Cc1ccccc1CO/N=C/c1cccn1-c1ccccc1F 408595769 NXKCLQUTZGVZOF-LPYMAVHISA-N 319.339 4.039 30 40 DIEB Cc1cc(C(=O)O)ccc1/N=C/c1ccc2ccccc2c1O 409180929 VABWDZHADJJJTQ-RGVLZGJSSA-N 305.333 4.303 30 40 DIEB Cc1ccccc1N[C@H](C#N)c1ccc(Br)cc1 479561 JREQPCLUMBDHPA-OAHLLOKOSA-N 301.187 4.434 30 40 DIEB COc1ccc(Nc2oc(-c3ccccc3F)nc2C#N)cc1 551306 PMVMZHXCYPLPCF-UHFFFAOYSA-N 309.300 4.105 30 40 DIEB COc1ccccc1C(=O)[C@@H]1O[C@@H]1c1ccc(Cl)cc1Cl 1714699 QXAFAPYLVMDOHM-CVEARBPZSA-N 323.175 4.325 30 40 DIEB N#Cc1c(N)nc2c(c1-c1cccc(Cl)c1Cl)CCCC2 35298911 IHHCPZBTCNJZTL-UHFFFAOYSA-N 318.207 4.388 30 40 DIEB C=C[C@@]1(C)C[C@@H]2CC[C@H]3[C@@](C)(C(=O)O)CCC[C@@]3(C)C2=CC1=O 72320549 VNOMXNULTAUIDL-MXOMYUGUSA-N 316.441 4.385 30 40 DIEB biogenic,in-vitro C=CCOc1ccc(NC(=O)CCc2ccc(C)c(C)c2)cc1 222936653 ZNDKCQMQPIRCOM-UHFFFAOYSA-N 309.409 4.440 30 40 DIEB C[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccccc3)c2C#N)C1 1959695 PMBUEFZELJVWLC-AORWBKJGSA-N 322.433 4.396 30 40 DIEB O=[N+]([O-])c1cccc(/N=C/c2ccc(Br)s2)c1 4361098 LAVQMHNYVVLFCI-NTUHNPAUSA-N 311.160 4.169 30 40 DIEB Cc1nc(/C=C/C(=O)c2cc3ccccc3o2)c2ccccn12 32922424 MKLMPVQMFMDUTR-MDZDMXLPSA-N 302.333 4.285 30 40 DIEB C=C[C@]1(C)C=C2[C@H](O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 35465806 PLKOJNUQWAKPNC-ZWDFGCBGSA-N 318.457 4.177 30 40 DIEB biogenic,in-man COc1ccc(OC)c(C(=O)/C=C/Nc2cccc(Cl)c2)c1 44843366 NOWJQNCHEQTYFX-CMDGGOBGSA-N 317.772 4.166 30 40 DIEB COc1ccc(Cl)cc1/N=C/c1cc(OC)c(OC)cc1C 408549715 XMIQFKHRUXEWNM-VXLYETTFSA-N 319.788 4.425 30 40 DIEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1cccc(Cl)c1 409033182 NJBXNZDXIOPADI-IPKBDRFQSA-N 322.611 4.054 30 40 DIEB C(=N/N1CCCCCC1)\c1ccc(OCc2ccccc2)cc1 1730491 LHFCYVWIIYARJJ-LTGZKZEYSA-N 308.425 4.476 30 40 DIEB CCc1ccc(/N=C2/NC(=O)/C(=C\c3cccs3)S2)cc1 5376758 JBSDQPRQYSVAKN-GXDHUFHOSA-N 314.435 4.202 30 40 DIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(C)c1 13639992 RZYHLZOUSUJHJD-IBGZPJMESA-N 317.392 4.223 30 40 DIEB N#CCc1ccc(/N=C/c2ccc(Oc3cnccn3)cc2)cc1 100419574 LYPLSJBWVARDAG-YDZHTSKRSA-N 314.348 4.086 30 40 DIEB CCCCCCCNC(=O)C(=O)Nc1ccccc1C(C)(C)C 408708495 IWFHOLZJHCAXTB-UHFFFAOYSA-N 318.461 4.009 30 40 DIEB CC(C)(C)c1ccc(C2=C(O)C(=O)c3ccccc3C2=O)cc1 528744 LXULQPSLNLWAJO-UHFFFAOYSA-N 306.361 4.332 30 40 DIEB Cc1sc(NC(=O)CSc2ccc(F)cc2)c(C#N)c1C 4570327 OCKITBYNIPUXPO-UHFFFAOYSA-N 320.414 4.107 30 40 DIEB C#CCOc1c(Cl)cc(/C=N/c2ccccc2C)cc1OC 8570818 JGMDFJPQZVKZMQ-UDWIEESQSA-N 313.784 4.420 30 40 DIEB CCCC#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 65739253 RNMIPUHUAVCLHQ-ZDUSSCGKSA-N 317.694 4.463 30 40 DIEB in-vitro CC(C)C/C(=N/Nc1nc2ccccc2n1C)c1cccs1 84456488 KHKGEAKRQFWBPA-RGEXLXHISA-N 312.442 4.497 30 40 DIEB Cn1c(N/N=C/c2ccc(Cl)cc2Cl)nc2ccccc21 7343378 SKZOWXBPKMTMCH-GIJQJNRQSA-N 319.195 4.326 30 40 DIEB CC1CCN(c2ccc(NC(=O)c3cccc(C#N)c3)cc2)CC1 8170193 UPAVHRQOMDYGJW-UHFFFAOYSA-N 319.408 4.047 30 40 DIEB C/C(=N\NC(=S)Nc1ccccc1)c1ccc(Cl)cc1 12582276 APWYTJSHGGPJOA-WOJGMQOQSA-N 303.818 4.051 30 40 DIEB Oc1ccccc1/C=N\Sc1ccc(Br)cc1 17021631 FSKOMUFCKGIWOS-DHDCSXOGSA-N 308.200 4.281 30 40 DIEB Cc1nc(C)c(C#N)c(SCc2cccc(C(F)(F)F)c2)n1 22524514 FFDQRTVJTPAGBR-UHFFFAOYSA-N 323.343 4.276 30 40 DIEB CSc1ccccc1/N=C/c1ccc(O[C@@H](C)C(=O)O)cc1 59250215 PPJGJHYXGVHZAW-HWQJWEFDSA-N 315.394 4.011 30 40 DIEB Cc1ccccc1/N=C1/NC(=O)/C(=C/C=C/c2ccccc2)S1 59459395 UKXBKZOBRQDWTL-DNZSEPECSA-N 320.417 4.443 30 40 DIEB CC1(C#N)CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 95468477 JAVTXGOXZBBKGR-UHFFFAOYSA-N 315.417 4.075 30 40 DIEB CCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103537596 SWCPWWJLVFIKKT-UHFFFAOYSA-N 306.168 4.271 30 40 DIEB in-vitro N#Cc1c(C#N)c2cccc3c(C#N)c(C#N)c4cccc1c4c23 1857794029 XNGWJEKYSGOPRJ-UHFFFAOYSA-N 302.296 4.071 30 40 DIEB CCOc1ccccc1Nc1nnc(SCCCC#N)s1 4843427 NXNMLTPKYAQMMI-UHFFFAOYSA-N 320.443 4.076 30 40 DIEB N#Cc1cn2c(nc1-c1ccc(Cl)cc1)nc1ccccc12 5642858 NKJANLAPCODKPD-UHFFFAOYSA-N 304.740 4.075 30 40 DIEB C#CCn1cc(/C=N/NCc2ccc(Cl)cc2)c2ccccc21 10118867 AKKAODRCJBNECB-LPYMAVHISA-N 321.811 4.052 30 40 DIEB Clc1ccc(-c2csc(N/N=C/c3ccccn3)n2)cc1 59503446 UAEPPANNMMJEHF-GIJQJNRQSA-N 314.801 4.305 30 40 DIEB Cc1ccc(/N=C/c2c(C(F)(F)F)nn(C)c2Cl)cc1 100038383 GWUMFKNZALDMEZ-CNHKJKLMSA-N 301.699 4.151 30 40 DIEB C(=N/c1ccc2ccccc2c1)\c1ccc(N2CCOCC2)cc1 408719096 IWUPHXJTAWOEAR-CJLVFECKSA-N 316.404 4.427 30 40 DIEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc(Cl)ccc1O 408980447 QZQPJFGMCIIUJL-UHFFFAOYSA-N 321.767 4.228 30 40 DIEB CSc1ccc(/C=[N+](\[O-])c2ccc(Br)cc2)cc1 78933 MIVPSJVUGURIQL-YBEGLDIGSA-N 322.227 4.432 30 40 DIEB COc1cc(OC)c(/N=C\c2cccc([N+](=O)[O-])c2)cc1Cl 2164853 ZODVMIXJSOQFQR-MFOYZWKCSA-N 320.732 4.016 30 40 DIEB c1ccc2c(c1)C(=NNc1nc3ccccc3[nH]1)c1ccccc1-2 5070679 WUPXDMLJRKXMQS-UHFFFAOYSA-N 310.360 4.408 30 40 DIEB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1 8125916 MARKUQAFKWPTFX-UHFFFAOYSA-N 322.408 4.068 30 40 DIEB CC(C)(C)c1ccc(/C=N/N=C(/S)Nc2cccnc2)cc1 13684831 UEQRQDZXCAEJBS-YBFXNURJSA-N 312.442 4.111 30 40 DIEB CC(C)(CN1CCCCC1)C(=O)/C=C\c1ccc(Cl)cc1 17210812 LGCANOJKAYCFJZ-FLIBITNWSA-N 305.849 4.434 30 40 DIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccccc1F 20672523 OZEVNJYUKTWYSS-SFHVURJKSA-N 321.355 4.053 30 40 DIEB CCOc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1 35585406 WCKDXLCVMCFDHX-UHFFFAOYSA-N 321.424 4.260 30 40 DIEB C[C@@H](CC#CCN1CCCC[C@@H]1c1cccnc1)OC(C)(C)C 55214649 UVYNJXMISCVARO-PKOBYXMFSA-N 314.473 4.206 30 40 DIEB Cc1ccc(COc2ccc(/C=N\O)cc2Br)cc1 103858281 QRANMYRWDCHCCN-MFOYZWKCSA-N 320.186 4.145 30 40 DIEB O=C(c1ccccc1Cl)C(F)(F)C(F)(F)C(F)(F)F 216922408 IFQDGQBJTLRMPY-UHFFFAOYSA-N 308.580 4.356 30 40 DIEB Cc1ccc(NC(=S)N/N=C/c2ccc3ccccc3c2)cc1 46448 HABBMCVSTDTDQP-DEDYPNTBSA-N 319.433 4.469 30 40 DIEB COc1ccc(Nc2nc3cc(C)ccc3cc2C#N)c(OC)c1 422293 UBQIBHCSXWEBCO-UHFFFAOYSA-N 319.364 4.176 30 40 DIEB CC(C)(C)c1cc(C(=O)C[n+]2ccccc2)c2c(c1)C(C)(C)CC2 1876498 RWFOLPRXDILPHN-UHFFFAOYSA-N 322.472 4.378 30 40 DIEB N#Cc1cc([N+](=O)[O-])ccc1Nc1ccccc1OC(F)(F)F 8703016 QRPZHKDAMIYVBK-UHFFFAOYSA-N 323.230 4.109 30 40 DIEB CCOc1cc(C#N)cc(Cl)c1OCc1ccc(C)cc1 11864489 JSHBASQOESETFX-UHFFFAOYSA-N 301.773 4.498 30 40 DIEB CCOc1cc(/C=N\O)ccc1OCc1cccc(Cl)c1 100250357 PZHWCDPESYDQGA-ZDLGFXPLSA-N 305.761 4.126 30 40 DIEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC/C2=N\O 118927718 SGALQGQEDXLRTC-CEUOGKKWSA-N 305.462 4.220 30 40 DIEB O=[N+]([O-])c1ccccc1/C=N/c1ccc(OC(F)(F)F)cc1 273844 IHHPLDBQJCIZQW-GIJQJNRQSA-N 310.231 4.244 30 40 DIEB C[C@H]1CC(=O)C2=C(C1)NN=C(c1ccc(-c3ccccc3)cc1)C2 5211434 TZTNCSDQKUQROP-CQSZACIVSA-N 316.404 4.304 30 40 DIEB CCN(CC)CC#CCO[C@@H](C)n1cccc1-c1ccccc1 5591562 XNKSJPUMHUHYJT-SFHVURJKSA-N 310.441 4.035 30 40 DIEB C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3C(C)(C)CCC[C@]3(CO)[C@H]2CC1 5734564 LLFMTZAPZGDWMG-TXTPUJOMSA-N 304.474 4.085 30 40 DIEB N#Cc1ccsc1NC(=O)Cc1ccc(Cl)c(Cl)c1 7796874 DMBIHHUNMYXSFD-UHFFFAOYSA-N 311.193 4.108 30 40 DIEB CCOc1cc2c(cc1/C=C/C(=O)c1ccccc1)O[C@@H](C)C2 12799828 YGZQBKMEDZBZTP-HBWSCVEGSA-N 308.377 4.305 30 40 DIEB O=[N+]([O-])c1cccc(-c2ccc(/C=[N+](\[O-])c3ccccc3)o2)c1 83312430 XZWPJRWXBMJBGM-PDGQHHTCSA-N 308.293 4.116 30 40 DIEB FC(F)(F)Oc1cnc(Cl)cc1C(F)(F)C(F)(F)F 97949912 MSXKCHMAELYFDD-UHFFFAOYSA-N 315.547 4.288 30 40 DIEB C=CCOc1cccc(NC(=O)CSCc2ccccc2)c1 408576659 YMQUZDVWJFZFPQ-UHFFFAOYSA-N 313.422 4.123 30 40 DIEB CC[N+](CC)(CC)CCCC(F)(F)C(F)(F)C(F)(F)F 1565685481 KYHJXHBTMRWZRG-UHFFFAOYSA-N 312.293 4.476 30 40 DIEB O=C1/C(=C/c2ccc3oc4ccccc4c3c2)N2CCC1CC2 1421245 SNTPKXGOFCEUNU-ATVHPVEESA-N 303.361 4.222 30 40 DIEB O=C(/C=C/Nc1ccc(Cl)c(C(F)(F)F)c1)C(F)(F)F 2568765 JSUODYOAKYAFSX-ONEGZZNKSA-N 317.616 4.416 30 40 DIEB CCCN1C(=O)/C(=C\c2cccnc2)S/C1=N/c1ccccc1 4661066 LUHVFJLVPGWGCB-UIJPVKIYSA-N 323.421 4.096 30 40 DIEB O=C1/C(=C\c2ccc(Br)cc2)COc2ccccc21 13765091 AYZMBXVSUXNTKR-XFXZXTDPSA-N 315.166 4.108 30 40 DIEB COc1cccc(OC)c1/C=C\C(=O)c1ccc(Cl)s1 33380903 WQSRFOAHPSQLCM-SREVYHEPSA-N 308.786 4.315 30 40 DIEB Cc1ccc(N(CCC#N)C(=O)c2cc3nc(C)ccc3o2)cc1 69874720 FANULJPNHUSQPD-UHFFFAOYSA-N 319.364 4.005 30 40 DIEB CC(C)(C)c1ccc(/C=N/OCc2ccc([N+](=O)[O-])cc2)cc1 3323016 AFCXSTOXZNJTGG-XDHOZWIPSA-N 312.369 4.443 30 40 DIEB C=CCn1/c(=N\C(=O)C2CCCC2)sc2c(C)cc(C)cc21 100875936 KLCJYMYASDUODP-VHEBQXMUSA-N 314.454 4.123 30 40 DIEB N#Cc1ccccc1N(C(=O)c1ccc(Cl)o1)C1CCC1 585126132 PSUSNKOSLUDSII-UHFFFAOYSA-N 300.745 4.004 30 40 DIEB COc1cc(/C=C2/Sc3ccccc3C2=O)cc(Cl)c1O 70551 PSKPXAJORRTLOV-RIYZIHGNSA-N 318.781 4.384 30 40 DIEB CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1 5128660 NPSLCPBABWOYKW-QPJJXVBHSA-N 305.786 4.256 30 40 DIEB Cc1ccccc1-c1nnc(SCc2cccc(C#N)c2)o1 5434826 UZBVGYOXSWYRLB-UHFFFAOYSA-N 307.378 4.209 30 40 DIEB C/C(=N\OCCOc1ccccc1)[C@@H]1C[C@H]1c1ccc(F)cc1 12350920 HPJNVMVOTIKLBE-NYJBXQQLSA-N 313.372 4.401 30 40 DIEB CN(C)c1ccnc(Nc2cc(Cl)cc(Cl)c2)c1C#N 36383303 HTOFZEWEAQNMLQ-UHFFFAOYSA-N 307.184 4.070 30 40 DIEB O=C1/C(=C/c2ccccc2)[C@@H](N2CCCCC2)c2ccccc21 79712210 BAHQYEATYGDCKK-ZAQQZEBGSA-N 303.405 4.494 30 40 DIEB Cc1cc(N2CCCC2)ccc1/C=N/c1ccc(C(=O)O)cc1 408960554 MSBRJPKSEDKWSC-DEDYPNTBSA-N 308.381 4.044 30 40 DIEB Cc1cc(C(=O)COc2ccccc2C#N)c(C)n1CCC(C)C 3289016 VCDYVUKDNBIINO-UHFFFAOYSA-N 324.424 4.284 30 40 DIEB O=C(/C=C/c1ccccc1F)c1ccc(Br)cc1 4750665 RGACCFACBMBHKK-JXMROGBWSA-N 305.146 4.484 30 40 DIEB Cc1nc(S[C@H](C#N)Cc2ccccc2)c2ccccc2n1 7719491 ZBPAPQDARUTIRJ-HNNXBMFYSA-N 305.406 4.165 30 40 DIEB CN(CCC#N)C(=S)Nc1ccc(Oc2ccccc2)cc1 8773145 BXMDCUNAJMCIES-UHFFFAOYSA-N 311.410 4.021 30 40 DIEB aggregator CC(C)Oc1cccc(/C=N/NCc2ccccc2Cl)c1 8811825 FLGGRZIRWBATEB-YBFXNURJSA-N 302.805 4.251 30 40 DIEB N#Cc1c2ncnc(-c3ccc(Cl)cc3)c2n2ccccc12 8844865 QYPXOQMSCTZZGU-UHFFFAOYSA-N 304.740 4.075 30 40 DIEB COC(=O)c1ccccc1/N=C\C[C@H](C)CCCC(C)(C)O 17353435 BFBPISPWJZMWJN-RMENWYJGSA-N 305.418 4.143 30 40 DIEB CCCCc1nc(NCc2ccncc2)c(C#N)c2c1CCCC2 20590928 RHVYBEZXMHVXAQ-UHFFFAOYSA-N 320.440 4.182 30 40 DIEB C=C(Cl)CS[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1 58162163 FDGWSOFWOUPKFC-SECBINFHSA-N 314.863 4.148 30 40 DIEB N#CCCN(Cc1ncc(-c2ccccc2Cl)o1)CC1CC1 78969438 CHYGGNKPRQHIGE-UHFFFAOYSA-N 315.804 4.121 30 40 DIEB N#CCCCOc1cccc(CN2CCC[C@H]2c2ccc[nH]2)c1 95430507 GKLNEHZBVVYYIZ-IBGZPJMESA-N 309.413 4.034 30 40 DIEB COc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1C 575358522 OXUVSNUIURCIAS-UHFFFAOYSA-N 318.188 4.019 30 40 DIEB Cc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1 567687 MGTUSCSBWRYSNB-UHFFFAOYSA-N 310.422 4.449 30 40 DIEB aggregator Cc1cc(C)c2cccc(NC=C3C(=O)CC(C)(C)CC3=O)c2n1 1107098 ZWNTUAWZLMMLPD-UHFFFAOYSA-N 322.408 4.106 30 40 DIEB Cc1ccc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)o1 3360512 PMEWNTZHWYTGDH-PQPQYNOBSA-N 316.360 4.294 30 40 DIEB C=CCn1c(SCC)nc2sc3c(c2c1=O)CCCCC3 4823166 WPNCOAKWLWQKBT-UHFFFAOYSA-N 320.483 4.025 30 40 DIEB C=CCOc1ccc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc1 409013374 NDXHZYQDEJSMEU-PKVLTRFUSA-N 317.410 4.086 30 40 DIEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\C=C\c1ccccc1 409037147 SGNQWOGIFBBCJV-FJASIERCSA-N 314.204 4.066 30 40 DIEB N#CC1(c2ccccc2)CCN(c2nc3ccccc3s2)CC1 1889022083 MFPITVROBNKSDY-UHFFFAOYSA-N 319.433 4.358 30 40 DIEB Cc1oc(/N=C/c2cccc(Br)c2)c(C#N)c1C 276414 SKZHKPWFFPHZRF-CAOOACKPSA-N 303.159 4.281 30 40 DIEB Cc1noc(C)c1/C=N/Nc1nc(Cl)c(Cl)cc1Cl 6542366 ARDXZFDEOVCQHW-SYZQJQIISA-N 319.579 4.093 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@]5(CC[C@]34C)CO5)[C@@H]1CC[C@@H]2O 17375934 YCSDPVROPBHVSJ-DVEALZNXSA-N 304.474 4.159 30 40 DIEB O=C1Nc2ccccc2/C1=N\c1ccc2[nH]c3ccccc3c2c1 17425356 FJZQHVCIYWAFJP-UHFFFAOYSA-N 311.344 4.394 30 40 DIEB O/N=C/c1ccc(-c2ccc(Cl)cc2Br)o1 20160485 ANWZZQJSIUGFHY-MKMNVTDBSA-N 300.539 4.171 30 40 DIEB CC(C)[C@H](CNC(=O)CCc1ccc(C#N)cc1)c1ccccc1 36391292 QQCYDKQVWBQMKW-FQEVSTJZSA-N 320.436 4.047 30 40 DIEB N#Cc1cccc(C(=O)CCc2ccc(Br)cc2)c1 2516752 NUKSIUGOQUOZGC-UHFFFAOYSA-N 314.182 4.136 30 40 DIEB N#C[C@@H](C(=O)c1cccc(Oc2ccccc2)c1)c1ccccn1 6831150 IDYCRHXXEFVCCM-GOSISDBHSA-N 314.344 4.364 30 40 DIEB C#CCOc1ccc(/C=C/c2nc3ccccc3o2)cc1OCC 12761575 PMGPVZTXSHRTMH-ZRDIBKRKSA-N 319.360 4.409 30 40 DIEB O=C(O)CCCC(=O)/C=C/C=C\CCCCCCCCCO 65742970 WUMXVBSMANMBJK-WLPHGBIISA-N 310.434 4.036 30 40 DIEB in-vitro COc1ccc(OC)c(/N=C/c2c(O)ccc3ccccc23)c1 100248320 SSRBCJKWTKJNPT-UDWIEESQSA-N 307.349 4.313 30 40 DIEB CCCC(C1=C(O)C[C@@H](C)CC1=O)C1=C(O)C[C@@H](C)CC1=O 104262100 MFZJEKFZJKTTSN-GHMZBOCLSA-N 306.402 4.025 30 40 DIEB Cc1cc(/C=N\c2ccc(Cl)c(C(=O)O)c2)cc(C)c1O 108163691 JAQLOBMLXIYDTQ-LSCVHKIXSA-N 303.745 4.111 30 40 DIEB C=CCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12 216941349 UGWMJVGTXGBQEI-UHFFFAOYSA-N 319.360 4.253 30 40 DIEB N#Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1 191237 CPTNJMGXPZMXBL-UHFFFAOYSA-N 313.769 4.074 30 40 DIEB C/C(=N\OC(=O)c1cccs1)[C@@H]1C[C@@H]1c1ccc(F)cc1 12350774 INXOPCBIJBXJMF-AHMGIAEWSA-N 303.358 4.224 30 40 DIEB C=CCn1c(COc2cc(C)ccc2C(C)(C)C)n[nH]c1=S 26468948 UIZGZKYDCHCBCY-UHFFFAOYSA-N 317.458 4.312 30 40 DIEB COc1ccccc1CSc1nc2c(cc1C#N)CCCC2 39325332 LOQKKYYABWNYPK-UHFFFAOYSA-N 310.422 4.133 30 40 DIEB O=C(/C=C/Nc1ccc(Cl)cc1F)c1ccc2c(c1)OCO2 44842687 ZABNFGFUNJBNJH-AATRIKPKSA-N 319.719 4.016 30 40 DIEB N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1NCc1ccco1 96346455 OMEYIFJHBPDWOT-GJZGRUSLSA-N 305.337 4.022 30 40 DIEB N#Cc1ccccc1COc1ccc(/C=C/[N+](=O)[O-])cc1Cl 107697331 AKQPPWFOGISVIM-BQYQJAHWSA-N 314.728 4.038 30 40 DIEB Cc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1Cl 4815462 ICVFHBAGMIBLRW-UHFFFAOYSA-N 304.802 4.451 30 40 DIEB CC/C(=N\N(Cc1ccccc1)c1ccccc1)[C@H]1CCOC1=O 5231256 HYLWNDNRGRUURF-BWVDKLOVSA-N 322.408 4.022 30 40 DIEB COc1ccc(NC(=S)Nc2ccc(C#N)cc2)cc1Cl 71761819 NHZYPTITPHFSBH-UHFFFAOYSA-N 317.801 4.029 30 40 DIEB CC[C@H](C)Oc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1 408911913 OXVKLLKJKQYQKR-CYUIRQCWSA-N 313.357 4.218 30 40 DIEB COc1cc([N+](=O)[O-])ccc1/N=C/c1ccc2ccccc2c1O 4860290 OSXKIPLYPCLDKU-YBFXNURJSA-N 322.320 4.213 30 40 DIEB C=CCOc1cccc(/C=N/NCc2ccccc2Cl)c1 8811711 SSZKKNJDERSDIV-XDHOZWIPSA-N 300.789 4.029 30 40 DIEB O=[N+]([O-])c1ccc(/C=N/c2ccc(Cc3ccncc3)cc2)cc1 18038470 PLAVMUJHFWEAKU-KGENOOAVSA-N 317.348 4.331 30 40 DIEB CC(C)(O)c1ccccc1[S@@+]1OC(C)(C)c2ccccc21 5438733 FYHAASJSSCHHKH-OAQYLSRUSA-N 301.431 4.131 30 40 DIEB Cc1ccc(/C=C/C(=O)[C@@H](C#N)c2nc3ccccc3s2)o1 47365269 AOSNPVWQINEMSI-MMQHEFTJSA-N 308.362 4.087 30 40 DIEB N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1NCc1ccccc1 96346466 WOWADPVSWCQLHJ-SJORKVTESA-N 315.376 4.429 30 40 DIEB O=C1/C(=C/C=C/c2ccccc2)CCC[C@@H]1C(=O)C(F)(F)F 100341501 SSPFXIJJKPIGTK-GOBXSAJGSA-N 308.299 4.127 30 40 DIEB CCCCCCCCOC(=O)c1ccc(C2OCCO2)s1 100592194 ZIYPJYPTZPMIRG-UHFFFAOYSA-N 312.431 4.311 30 40 DIEB Cc1sc2ncnc(N/N=C/c3ccc(Cl)cc3)c2c1C 4315199 VQBCLQQVOLFVLD-FBCYGCLPSA-N 316.817 4.408 30 40 DIEB Cc1ccc(C)c2sc(NC(=O)c3ccc(C#N)cc3)nc12 4330990 JDSPEBKQQMWPJE-UHFFFAOYSA-N 307.378 4.037 30 40 DIEB O=C(O)c1cccc(NN=C2c3ccccc3-c3ccccc32)c1 5163305 PVQMZFZHUWKIEU-UHFFFAOYSA-N 314.344 4.230 30 40 DIEB N#CCCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 5990108 BVJHGCCNAPZBPX-UHFFFAOYSA-N 318.405 4.211 30 40 DIEB N#Cc1ccc(-c2ccco2)nc1SCC(=O)c1ccccc1 12250988 AAWLOSVPKXBHGS-UHFFFAOYSA-N 320.373 4.188 30 40 DIEB N#C[C@@H](C(=O)c1cc2ccccc2o1)c1ccc2ccccc2n1 12562565 NBGDZCDUNGRROS-OAHLLOKOSA-N 312.328 4.471 30 40 DIEB Cc1ccc(-n2nc(C)cc2/N=C/c2ccc(N(C)C)cc2)cc1 16311382 IBDHJMJGALFYBL-KGENOOAVSA-N 318.424 4.306 30 40 DIEB CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@@]3(C)C2=C(O)C1=O 85968144 FNNZMRSRVYUVQT-ICSRJNTNSA-N 314.425 4.305 30 40 DIEB Cc1cccc(N/C=C(\Br)C(=O)C(F)(F)F)c1C 102944613 ILMFCRJHUAASCL-TWGQIWQCSA-N 322.124 4.083 30 40 DIEB C=CCCC(=O)N1CCS[C@@H](c2ccccc2Cl)CC1 206992024 OMSPMYPYOBDZDD-OAHLLOKOSA-N 309.862 4.313 30 40 DIEB C=CCC(C)(C)C(=O)Nc1ccc(OC)c(C(F)(F)F)c1 225956674 LCIZGAZEORNWGF-UHFFFAOYSA-N 301.308 4.255 30 40 DIEB Cc1cc(Oc2ccc(C#N)cc2)nc(NCc2ccccc2)n1 2310279 CJXJOWCLQIWLSJ-UHFFFAOYSA-N 316.364 4.061 30 40 DIEB C=CCn1c(N)c(-c2nc3ccccc3s2)sc1=S 26841328 ZFEQPBUAXOONEH-UHFFFAOYSA-N 305.453 4.324 30 40 DIEB Cc1ccc2[nH]c3c(c2c1)CC/C(=C/c1ccccc1O)C3=O 27579421 FMLCUIWNCSQYMU-KAMYIIQDSA-N 303.361 4.394 30 40 DIEB N#Cc1ccsc1NC(=O)c1ccc(OC2CCCC2)cc1 31876663 BTDJCVMOYAFPRZ-UHFFFAOYSA-N 312.394 4.193 30 40 DIEB C=CCOc1cccc(NC(=O)Cc2ccccc2Cl)c1 65749320 NEBNGNPJHYMHBU-UHFFFAOYSA-N 301.773 4.086 30 40 DIEB C=CCOC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 216940232 LIENXZYYIMLPFG-UHFFFAOYSA-N 307.324 4.384 30 40 DIEB O=C(/C(=C/c1ccccc1)C(=O)C(F)(F)F)c1cccs1 409355694 DJVCIHKMBYEJKB-LUAWRHEFSA-N 310.296 4.146 30 40 DIEB O=[N+]([O-])c1ccccc1N/N=C\c1ccc(Cl)cc1Cl 13512843 MOWIJNPRSWBZTF-PXNMLYILSA-N 310.140 4.348 30 40 DIEB N#Cc1ccc(C(=O)Nc2cccc(Cl)c2Cl)c(F)c1 14258251 WEDBMWIMQVRHLJ-UHFFFAOYSA-N 309.127 4.256 30 40 DIEB N#Cc1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)cc2)cc1 16406076 DROYTWBTWWEQLE-MDWZMJQESA-N 316.404 4.445 30 40 DIEB CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccc1 30882447 RPNCYRQMRFCONM-AABGKKOBSA-N 324.468 4.461 30 40 DIEB biogenic,in-vitro C=CCOc1ccc(NC(=S)NCc2ccccc2C)cc1 225310158 NOGXVFQPLHRSQR-UHFFFAOYSA-N 312.438 4.046 30 40 DIEB Cc1ccccc1Cn1c(C#N)cc(N)c1Oc1ccc(F)cc1 225882885 NNYIEEYZLVJQBE-UHFFFAOYSA-N 321.355 4.230 30 40 DIEB COC(=O)c1ccc(/N=C\c2c(C)n(C)c3ccccc23)c(C)c1 408844881 DEZBNQRSCSCYHZ-MTJSOVHGSA-N 320.392 4.332 30 40 DIEB CCCCCCCSc1nnc(-c2ccccc2Cl)n1N 1789706 UKNWQOKBEIDUJE-UHFFFAOYSA-N 324.881 4.375 30 40 DIEB CC/C(=N\NC(=S)Nc1cccc(C)c1C)c1ccccc1 4871709 ZMZIQAAUXWWIND-CAPFRKAQSA-N 311.454 4.404 30 40 DIEB CCOc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1 5175310 OLNTVODZBXILLT-LICLKQGHSA-N 313.382 4.248 30 40 DIEB C=CCOc1c(Cl)cc(CNCc2ccccc2)cc1OC 8470157 QKRXSFZDKGYLBG-UHFFFAOYSA-N 317.816 4.203 30 40 DIEB CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C2/CCCC[C@H]2C)cc1 32577607 PQIXMEUOHYTNKI-NERIXLHVSA-N 322.474 4.045 30 40 DIEB C#Cc1cccc(NC(=O)[C@@H](C)Oc2cccc(C(C)C)c2)c1 59300449 WEYQDAFAKVIMNQ-OAHLLOKOSA-N 307.393 4.197 30 40 DIEB O=CN(/C=C1\Sc2ccccc2C1=O)c1ccc(Cl)cc1 101249233 ZASVPWVYNOOCOH-DHDCSXOGSA-N 315.781 4.133 30 40 DIEB Oc1cccc(NCCC(F)(C(F)(F)F)C(F)(F)F)c1 1083811810 RSORNKPYNCGCHR-UHFFFAOYSA-N 305.193 4.027 30 40 DIEB O=C(/C(Cl)=C/Nc1cccc(C(F)(F)F)c1)C(F)(F)F 3184576 JTJDRLNYUVNZHJ-YVMONPNESA-N 317.616 4.329 30 40 DIEB CC(C)c1ccc2c(c1)/C(=N/Nc1nc3ccccc3[nH]1)C(O)=N2 5070931 ABQFEGILPGPKRH-UHFFFAOYSA-N 319.368 4.104 30 40 DIEB C=CCc1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc3c(c1)OCO3)O2 49181127 JETDBUNSPWMQCY-CWTRNNRKSA-N 324.376 4.390 30 40 DIEB biogenic,in-vitro C=CCOc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1 57438311 IXLAJINHGINHQN-YRNVUSSQSA-N 324.376 4.165 30 40 DIEB COc1cc([N+](=O)[O-])ccc1/N=C\c1ccc2ccccc2c1O 100248533 OSXKIPLYPCLDKU-ODLFYWEKSA-N 322.320 4.213 30 40 DIEB C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]21CCO1 253498681 KIQVNALXPHVLAB-BOQPXBONSA-N 300.442 4.287 30 40 DIEB biogenic CC1(C)Cc2c(C#N)c(Cl)nc(Cc3ccccc3)c2CO1 494761 ZYGVQIUDYUVRJJ-UHFFFAOYSA-N 312.800 4.049 30 40 DIEB C=CCNC(=S)Nc1ccccc1Sc1ccccc1 3270234 RBDULOSEPUQENR-UHFFFAOYSA-N 300.452 4.310 30 40 DIEB COc1ccc(/C=C/C(=O)c2cccc(Cl)c2)c(OC)c1 7743220 SUGZNDWLKAHJBK-VQHVLOKHSA-N 302.757 4.253 30 40 DIEB CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O 14819147 TVUGLERLRIQATC-BJMVGYQFSA-N 324.376 4.208 30 40 DIEB endogenous,in-man N#Cc1ccccc1OC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2 15657113 RROYKAJGFOWLBL-NLKGSNSHSA-N 315.800 4.041 30 40 DIEB CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccccc2C(=O)O)C1 408563546 NBHXLSLKGWQSPC-FNDVETGQSA-N 315.413 4.486 30 40 DIEB CCOC(=O)c1cccc(/N=C/c2c(C)n(C)c3ccccc23)c1 408849163 VIFWQBJRJOVUNA-FYJGNVAPSA-N 320.392 4.414 30 40 DIEB CCCCCCCC[C@@H]1C[C@@H](C(=O)Nc2ccccc2)C(=O)O1 2187220 TVVDLGOCXOWACB-SJORKVTESA-N 317.429 4.307 30 40 DIEB CC[C@@H](C)Nc1nc(SC)nc(-c2ccc(C)cc2)c1C#N 5607400 BKSLXEAJHPRJSK-GFCCVEGCSA-N 312.442 4.256 30 40 DIEB C=C(Cl)CSc1nnc(-c2ccco2)n1-c1ccccc1 5887580 WIGPVDLXSQJDBN-UHFFFAOYSA-N 317.801 4.372 30 40 DIEB C=C(C)C(=O)Oc1ccc(/N=N/c2ccc(C)cc2)ccc1=O 17953466 MRYNEXGYUVXVKV-FMQUCBEESA-N 308.337 4.252 30 40 DIEB C[C@@H]1C[C@@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O 263600095 JQIGNJUHWXILBM-ULVXCZRRSA-N 302.458 4.125 30 40 DIEB Cc1cc(/N=C/c2ccc(N3CCOCC3)cc2C)ccc1F 409084630 XRQQGVDBNWQNGJ-FYJGNVAPSA-N 312.388 4.030 30 40 DIEB C=CCn1c([C@@H](C)NC(=O)c2cccc(C)c2)nc2ccccc21 200888 XAEKXLFHRJXPFT-OAHLLOKOSA-N 319.408 4.022 30 40 DIEB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccccc2C#N)cc1 505677 RQPSLEZWFZQQQJ-CQSZACIVSA-N 308.381 4.089 30 40 DIEB CCCCCCC[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 2026665 VADYAQMHULVEOU-IRXDYDNUSA-N 314.429 4.168 30 40 DIEB N#Cc1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1 3393761 OGYWETCTHMKMQF-UHFFFAOYSA-N 312.372 4.078 30 40 DIEB Cc1ccccc1-c1nnc(SCc2ccc(C#N)cc2)o1 4927617 IVLBFXCGRYKEDQ-UHFFFAOYSA-N 307.378 4.209 30 40 DIEB O/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1 6890410 RHZDIFDSANQRSX-LZYBPNLTSA-N 303.774 4.062 30 40 DIEB CCCC1CCC(=N/N=C(/S)NCCc2ccccc2)CC1 13683569 MGVCRIARJDLWPT-UHFFFAOYSA-N 317.502 4.451 30 40 DIEB N#Cc1ccc(F)c(CN(Cc2ccco2)Cc2ccco2)c1 57438815 ILFJIDKIOPIAOA-UHFFFAOYSA-N 310.328 4.086 30 40 DIEB Cc1ccc(C[C@H](C#N)Sc2nccc(C(F)(F)F)n2)cc1 68371801 AQADIBGMPYYGRI-GFCCVEGCSA-N 323.343 4.031 30 40 DIEB CC(C)(C)OCc1cccc(CNCc2cccc(C#N)c2)c1 71854224 XWSYBGGXMFLMTH-UHFFFAOYSA-N 308.425 4.163 30 40 DIEB Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccc3c(c1)OCCO3)CC2 96767068 FQAOJPCOIXIWPE-WJDWOHSUSA-N 320.388 4.287 30 40 DIEB COc1cccc(/C=N/c2ccc(C)c(Br)c2)c1O 46313 DNNUZTPVKAIDPH-RQZCQDPDSA-N 320.186 4.222 30 40 DIEB C[C@@H](C#N)Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 3465739 YSQATPGUTRRYFK-LBPRGKRZSA-N 324.384 4.078 30 40 DIEB Cc1ccc(Nc2oc(/C=N/Nc3ccccc3)nc2C#N)cc1 5896346 LHGVUCGAKIDUIQ-UDWIEESQSA-N 317.352 4.044 30 40 DIEB C#CCn1c(SCCOc2ccc(C)cc2)nc2ccccc21 11667460 SRLXGUFTRATBKQ-UHFFFAOYSA-N 322.433 4.149 30 40 DIEB C#Cc1cccc(NC(=O)Cc2csc(-c3ccsc3)n2)c1 12999500 ATLJBEGCDVFFHL-UHFFFAOYSA-N 324.430 4.034 30 40 DIEB CC(C)(C)c1ccc(CS/C(N)=N/Cc2ccco2)cc1 19672902 DSGIPONOWQAJNX-UHFFFAOYSA-N 302.443 4.325 30 40 DIEB C=CCn1c(C)cc(-c2csc(NC[C@H]3CCCO3)n2)c1C 57942766 HXXDAEIQAMORTM-CQSZACIVSA-N 317.458 4.005 30 40 DIEB C#CCCCCC(=O)N1CCC[C@H]1c1nc2ccccc2s1 95983769 GEVIQFWIRUYVMT-HNNXBMFYSA-N 312.438 4.153 30 40 DIEB O=C1/C(=C\c2cccc(O)c2)CCC/C1=C\c1cccc(O)c1 96766384 NMHVDYKPJBEMRG-VRNBXGKJSA-N 306.361 4.318 30 40 DIEB CC1=C(C)C[C@H]2C(=O)C(c3cccc(Cl)c3)=CC(=O)[C@H]2C1 100879843 JZAZCZFLFMTXQT-JKSUJKDBSA-N 300.785 4.238 30 40 DIEB C[C@@H](O)[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@@]21C 104346457 NQUWVDWNFTXZNH-HPWGRUBNSA-N 302.458 4.125 30 40 DIEB Cc1ccccc1/N=C\c1cc(Br)c(N(C)C)o1 408857248 NULQZJWCRQHCHC-SXGWCWSVSA-N 307.191 4.167 30 40 DIEB CS/C(S)=N\N=C\c1nccc(-c2ccccc2)c1C 6483659 ZLPHYKLTFSQOMO-LICLKQGHSA-N 301.440 4.040 30 40 DIEB O=C(/C=C/c1ccc(F)c(Br)c1)c1ccc(O)cc1 7007302 PUKWENWUWAUIDX-KRXBUXKQSA-N 321.145 4.190 30 40 DIEB C=CCOc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@H](O)[C@]3(C)CC[C@@H]21 33741220 DIAJCMVFGKWTEP-UQVNRYHBSA-N 312.453 4.468 30 40 DIEB Cc1cc(N2CCOCC2)ccc1/C=N/c1cccc(Cl)c1 409069132 CCNYWEVHTVJYDL-DEDYPNTBSA-N 314.816 4.236 30 40 DIEB Cc1ccccc1C(=O)c1c(C)c(CCC#N)n2ccccc12 6550068 PFJLIYYYNRVASW-UHFFFAOYSA-N 302.377 4.243 30 40 DIEB COc1cc(C)c(CSCc2ccc(C#N)cc2)cc1OC 9882226 IJZMKJNRBRKLLT-UHFFFAOYSA-N 313.422 4.317 30 40 DIEB CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1ccc(C#N)cc1 12939633 ALCIKUXXCIVZGM-OZSKJFCKSA-N 322.433 4.169 30 40 DIEB C[C@@H](O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C 104346464 NQUWVDWNFTXZNH-QPKGHXOUSA-N 302.458 4.125 30 40 DIEB C=CCOC(=O)c1ccc(-c2ccc(Br)c(C)c2)o1 216737960 INDRJPKYDKVBDC-UHFFFAOYSA-N 321.170 4.360 30 40 DIEB C/C(=N/N=c1ccc(-c2ccccc2)n[nH]1)c1ccc(Cl)cc1 2362804807 MWXBYXWFGDGFEF-MOSHPQCFSA-N 322.799 4.055 30 40 DIEB C/C(=C1/C(=O)C[C@@H]2[C@H]1C2(C)C)N1C[C@]2(C)C[C@H]1CC(C)(C)C2 2150854 YMYZFEUFVGKZEM-DZHBWKGWSA-N 301.474 4.406 30 40 DIEB CC[C@@H](C)c1ccc(N/C(S)=N\[C@@H](C)[C@@H]2CCCO2)cc1 13497537 VZNJKBBAYIQBMP-WWGRRREGSA-N 306.475 4.465 30 40 DIEB CCCc1ccc(/N=C/c2cc(OC)c(OC)c(OC)c2)cc1 18022595 QSIMKGFSGDCQSI-DEDYPNTBSA-N 313.397 4.416 30 40 DIEB N#CCSc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1 29490301 YMVIMNATVXKPBP-UHFFFAOYSA-N 320.776 4.347 30 40 DIEB C=CCOc1ccc(C(=O)Nc2ccc(C)c3ncccc23)cc1 32459065 SZZPGKXHDYSWEO-UHFFFAOYSA-N 318.376 4.360 30 40 DIEB OC1=Nc2ccc(Cl)cc2/C1=N\Nc1ccc(Cl)cc1 43775956 XEMBXNSWRUFVLD-UHFFFAOYSA-N 306.152 4.411 30 40 DIEB C=CCOc1cccc(NC(=S)NC2(C3CC3)CCCC2)c1 225868808 CDZUAYRBBGXFFF-UHFFFAOYSA-N 316.470 4.261 30 40 DIEB C=CCc1cc(C(=O)Nc2ccc(OCC)cc2)ccc1OC 408703472 SFOCWNMJCBZHAI-UHFFFAOYSA-N 311.381 4.075 30 40 DIEB CN(CCC#N)c1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 6551274 GMWYATYUGAUNAW-LFYBBSHMSA-N 308.356 4.072 30 40 DIEB N#Cc1ccsc1NC(=O)c1ccccc1Cc1ccccc1 9502194 HIUIXWUIUNINAO-UHFFFAOYSA-N 318.401 4.463 30 40 DIEB Fc1cccc(Cl)c1/C=N\Nc1nc2c(s1)CCCC2 16755047 CYOJEBCVSLOTNE-IUXPMGMMSA-N 309.797 4.260 30 40 DIEB C=CCOc1cccc(NC(=O)c2cc3cccc(OC)c3o2)c1 19887894 URYOFLQMGNCKPW-UHFFFAOYSA-N 323.348 4.259 30 40 DIEB Cc1ccc(Nc2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)cc1 358493 PSNILDWHJQNZAR-UHFFFAOYSA-N 320.308 4.174 30 40 DIEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(C(C)C)cc1)O2 429845 WSQDFTIWCFNVJC-ZDLGFXPLSA-N 322.360 4.213 30 40 DIEB Cc1cccc(C(=O)O/N=C2\CCSc3ccc(C)cc32)c1 4014741 BLMQMBFIZJYFPY-KNTRCKAVSA-N 311.406 4.360 30 40 DIEB C=C[C@@](C)(O)CC[C@H]1C(=C)[C@@H](O)C[C@H]2C(C)(C)CCC[C@@]21C 5179506 ANTWOQSCTZFYJO-HROONELDSA-N 306.490 4.473 30 40 DIEB COc1ccc(/N=C/c2cc(Cl)c(OC)c(OC)c2)cc1 8116398 QZMFSQBBHUHJJS-VCHYOVAHSA-N 305.761 4.116 30 40 DIEB Cc1ccc(-c2n[nH]c(=S)n2/N=C\c2cccc(C)c2)cc1 19850068 ZCBFWVNDZFRMNH-WQRHYEAKSA-N 308.410 4.107 30 40 DIEB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1sccc1C#N 24466861 PANKZGZGRNKTAZ-UHFFFAOYSA-N 319.389 4.243 30 40 DIEB COc1ccc(/C=C2/CCc3c(C)cc(C)cc3C2=O)cc1O 97993125 JEIPQWFSVDXUJQ-GDNBJRDFSA-N 308.377 4.230 30 40 DIEB O=C1N/C(=N\c2ccc3ccccc3c2)S/C1=C/c1ccco1 4491829 QOGUPQXCUZQZSV-LFIBNONCSA-N 320.373 4.324 30 40 DIEB O=C(/C=C\c1ccc2ccccc2n1)c1cc(Cl)ccc1O 4707806 MOGBASXXMDTQMD-NTMALXAHSA-N 309.752 4.490 30 40 DIEB N#Cc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1Cl 15607282 MODURHNNAMEUKC-UHFFFAOYSA-N 309.127 4.256 30 40 DIEB CC[C@H](C)c1ccc(S(=O)(=O)N/N=C2/CCCC[C@H]2C)cc1 32577608 PQIXMEUOHYTNKI-LKXWOGMASA-N 322.474 4.045 30 40 DIEB C[C@@H](NCCc1cccc2cccnc12)c1ccc(C#N)s1 95979797 WQYDHGBRDNAROY-CYBMUJFWSA-N 307.422 4.061 30 40 DIEB CCc1ccc(C(=O)/C=C\Nc2cc([N+](=O)[O-])ccc2C)cc1 100662214 JRDFWPDNGXBWFV-KHPPLWFESA-N 310.353 4.274 30 40 DIEB C=C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]21C 104395608 BFJGDRRSEQORFA-XDWAVFMPSA-N 312.453 4.468 30 40 DIEB CCCCCCCCCNC(=O)C(=O)Nc1ccc(C)cc1C 105453434 HMJXTZNNJZPCOY-UHFFFAOYSA-N 318.461 4.109 30 40 DIEB N#Cc1cccnc1Oc1ccc(-n2ncc3ccccc32)cc1 543977541 CASZJUXUVVQOTM-UHFFFAOYSA-N 312.332 4.084 30 40 DIEB N#Cc1sc(C(N)=O)c(-c2ccccc2)c1-c1ccccc1 108731 PSFCBYXIKLWBAN-UHFFFAOYSA-N 304.374 4.053 30 40 DIEB Cc1cc(C)c(/C=N/c2ccc(N3CCOCC3)cc2)c(C)c1 561154 QOQXDYBQBUOIPZ-KGENOOAVSA-N 308.425 4.199 30 40 DIEB C=CCOc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1 8104764 RITAHEJMRAWEMA-UHFFFAOYSA-N 311.381 4.291 30 40 DIEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(C)o3)S2)c(C)c1 8410595 MJTUUCXDHWIVKT-DHDCSXOGSA-N 312.394 4.096 30 40 DIEB CC(C)(C)c1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1 13548824 TVYDDNMELVAGPH-VCHYOVAHSA-N 314.341 4.054 30 40 DIEB CN1[C@H](c2ccccc2)[C@@H]2CCC[C@H](C2=NN)[C@@H]1c1ccccc1 103557402 AZCIWMNOPWJILR-UKAVVXHISA-N 319.452 4.145 30 40 DIEB C=CCOc1cccc(NC(=O)CCCOc2ccccc2)c1 408705644 KKBKHKRQNFZYFI-UHFFFAOYSA-N 311.381 4.049 30 40 DIEB Cc1nc(-c2ccc(CCNc3ccc(C#N)cn3)cc2)cs1 12858034 QILTZCCNZSNXNE-UHFFFAOYSA-N 320.421 4.040 30 40 DIEB O=C1/C(=C/c2csnn2)CCc2cc(SC(F)F)ccc21 79336421 OXTPRZIBRAICTP-WEVVVXLNSA-N 324.377 4.065 30 40 DIEB COc1cccc(/C=N/c2oc(-c3ccccc3)cc2C#N)c1O 95921815 JWHXCIKBJKHAJF-CIAFOILYSA-N 318.332 4.283 30 40 DIEB CCOc1cc(/C=N\O)ccc1OCc1ccc(Cl)cc1 100228016 DJFMVLRRSKMZJZ-ZDLGFXPLSA-N 305.761 4.126 30 40 DIEB CCCCCCCCCC(=O)c1ccc(OCC(=O)O)cc1O 100932689 GAVDFWVQHHJFDU-UHFFFAOYSA-N 322.401 4.179 30 40 DIEB CCCCCCCSc1nc2c3ccccc3ncn2n1 102994909 SXMKPUUHADOXIP-UHFFFAOYSA-N 300.431 4.340 30 40 DIEB Cc1nn(CCC#N)c2nc3c(Cl)cccc3c(Cl)c12 255189323 PDPBWNFUFYIVIP-UHFFFAOYSA-N 305.168 4.113 30 40 DIEB COc1ccc(/N=C/c2cc(C)n(-c3ccccc3)c2C)cn1 408738320 UWAOTEDKGKFINN-UDWIEESQSA-N 305.381 4.248 30 40 DIEB C=CCNC(=S)N(Cc1ccccc1)[C@H](C)c1ccccc1 2100479 RVTQYQSGQHKZDY-MRXNPFEDSA-N 310.466 4.310 30 40 DIEB C=CCNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 4917455 NLCDXTURHFZMND-UHFFFAOYSA-N 322.795 4.471 30 40 DIEB CCOc1cc2c(cc1/C=C/C(=O)c1ccc(C)o1)O[C@H](C)C2 12789454 NKUINTFRXBFWIJ-KTRBRXNASA-N 312.365 4.206 30 40 DIEB Cc1ccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)nc1 13756631 XVTUKUSNAXULDT-SRZZPIQSSA-N 306.365 4.471 30 40 DIEB COc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)cc1 19832261 ICPZEJCZACCZBT-UHFFFAOYSA-N 319.339 4.017 30 40 DIEB C[C@@H](c1ccccc1Cl)N(C)C(=O)Nc1cccc(C#N)c1 47338092 AMHCECWCFZWFQP-LBPRGKRZSA-N 313.788 4.437 30 40 DIEB Brc1cc(/C=N/c2ccccc2)oc1N1CCCC1 59301938 FOIVZRYYTNEBQJ-GZTJUZNOSA-N 319.202 4.393 30 40 DIEB Cc1ccc([N+](=O)[O-])cc1N/C=C\C(=O)c1ccc(Cl)cc1 100662211 FYSITVJENGHEPL-HJWRWDBZSA-N 316.744 4.365 30 40 DIEB C=CCSc1nc2ccsc2c(=O)n1-c1cccc(C)c1 2087121305 ODKOIZQCPWZBOH-UHFFFAOYSA-N 314.435 4.034 30 40 DIEB C[C@@H](NC1=CC(=O)CC(C)(C)C1)C1C2CC3CC(C2)CC1C3 4477892 BQZVZROLIAJWJU-IGMKFADOSA-N 301.474 4.310 30 40 DIEB CC(C)(C#N)CCCNc1ccccc1Oc1ncccc1C#N 95417955 GQMCOVGBJMCKBO-UHFFFAOYSA-N 320.396 4.487 30 40 DIEB O=C1/C(=C\c2cnn(-c3ccccc3)c2)CCc2ccccc21 96891332 JVRGICPMOVIDCF-ATVHPVEESA-N 300.361 4.085 30 40 DIEB CN1/C(=C/C(=O)c2cccc([N+](=O)[O-])c2)C(C)(C)c2ccccc21 100537741 NQUSRCYOYKQRAC-LDADJPATSA-N 322.364 4.089 30 40 DIEB Nc1nnc(-c2cccc(/N=C/c3ccc(Cl)cc3)c2)s1 408718210 BCUIUDGQGUBEOF-GIJQJNRQSA-N 314.801 4.191 30 40 DIEB N#Cc1c(NC(=O)c2c(F)cccc2F)sc2c1CCCC2 31271 AFQUCORIUYTYIT-UHFFFAOYSA-N 318.348 4.029 30 40 DIEB Cc1nc2c(c3c1sc1ccccc13)/C(=N/N)CC(C)(C)C2 5792653 WWUPZBOIXJKKRS-FYJGNVAPSA-N 309.438 4.393 30 40 DIEB COc1ccc2c(c1C)O/C(=C/c1cn(C)c3ccccc13)C2=O 8765075 SCORWIQDDJXYRB-VCHYOVAHSA-N 319.360 4.112 30 40 DIEB biogenic CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(F)c1 12416655 QJQDOXXDPHELNM-SFHVURJKSA-N 321.355 4.053 30 40 DIEB COc1cccc2cc(C(=O)/C=C/c3cccc(C#N)c3)oc12 13004260 SHORVJSPTNQSJB-CMDGGOBGSA-N 303.317 4.209 30 40 DIEB COc1cc(Cl)c(C(=O)/C=C/c2ccccc2)cc1OC 14244369 SPGNEUDHRMYZEB-CMDGGOBGSA-N 302.757 4.253 30 40 DIEB CCOC(=O)c1cccc(N/C(C)=C/C(=O)c2ccc(C)cc2)c1 32100394 PKJYXSMEKFUGRD-NTCAYCPXSA-N 323.392 4.370 30 40 DIEB C[C@H](NC(=O)Nc1ccc(C#N)c(Cl)c1)c1cccs1 40103388 YGGCRDASGVYYEZ-VIFPVBQESA-N 305.790 4.156 30 40 DIEB O=C(/C=C/c1ccc(Br)s1)c1cccc(O)c1 8322459 CPRZUVOVLIRIFQ-GQCTYLIASA-N 309.184 4.112 30 40 DIEB CCc1cccc(C)c1Nc1nnc(SCCC#N)s1 8355732 QMDLRUURLGEFCP-UHFFFAOYSA-N 304.444 4.158 30 40 DIEB C[C@H]1CCC[C@H](C)C1NC(=O)Nc1cc(C#N)cn1C(C)(C)C 72289010 DSMRWFHPTNKOHL-STQMWFEESA-N 316.449 4.061 30 40 DIEB COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccc(C)cc2)c1 100246110 KAPFYXBQNMVJHN-SDNWHVSQSA-N 311.381 4.211 30 40 DIEB CCCCCCN/C=C1/Sc2ccc(OCC)cc2C1=O 101537548 YUGVMUJSZADVHV-FOWTUZBSSA-N 305.443 4.385 30 40 DIEB CC(C)Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 408931054 GNXMQNUXKDKUCH-RCCKNPSSSA-N 324.424 4.061 30 40 DIEB O=[N+]([O-])c1ccc(Cl)c(/C=N\c2ccc(Cl)cc2O)c1 409102185 DAWWTONCEVBIAT-APSNUPSMSA-N 311.124 4.358 30 40 DIEB Cc1sc(NC(=O)C(C)(C)C#N)nc1-c1cccc(Cl)c1 550934840 MIRHEOVQBWFKJO-UHFFFAOYSA-N 319.817 4.260 30 40 DIEB Cc1cc(C)c(O)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 272061 AELUMXLICQKJTC-CAOOACKPSA-N 304.733 4.321 30 40 DIEB N#Cc1nc(-c2ccccc2)oc1N/N=C/c1ccc(Cl)cc1 5504871 SOVMIDOSNQWSDD-RGVLZGJSSA-N 322.755 4.313 30 40 DIEB Cc1ccc(N/C=C/C(=O)c2ccc(OC(C)C)cc2)c(O)c1 6546235 YNHXBOSKGUSJKM-ZHACJKMWSA-N 311.381 4.296 30 40 DIEB CCOc1ccc(N/C=C/C(=O)c2ccc(OCC)cc2)cc1 51318786 WUDZYQLYPGBGSH-BUHFOSPRSA-N 311.381 4.293 30 40 DIEB O=C(O)COc1ccc(/C=N/c2cccc(Cl)c2)cc1Cl 59303171 IAUFJIKFYOVICG-QGMBQPNBSA-N 324.163 4.207 30 40 DIEB N#Cc1ccc(NC(=S)Nc2ccc(F)cc2Cl)cc1 71761723 HIRZVQFHMOUJRC-UHFFFAOYSA-N 305.765 4.160 30 40 DIEB COc1ccccc1C(=O)/C=C/c1cccc(Br)c1 71977157 DDBAQCQWXNNYKG-MDZDMXLPSA-N 317.182 4.354 30 40 DIEB N#CCN(c1ccccc1)c1ccc(Br)c(F)c1 95915932 CDCAZDCMSTXXKY-UHFFFAOYSA-N 305.150 4.250 30 40 DIEB CCc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 575357614 ONCLPCUAGXYUNX-UHFFFAOYSA-N 302.189 4.265 30 40 DIEB CCOc1ccc(NC(=S)Nc2ccc(C)c(C#N)c2)cc1 49060 FVWOBDHIWFFTQK-UHFFFAOYSA-N 311.410 4.074 30 40 DIEB Fc1ccc(N/N=C/c2ccc(Br)cc2)c(F)c1 4919961 WYEHMSFAXWNFAQ-CAOOACKPSA-N 311.129 4.173 30 40 DIEB C=CC[C@]1(O)C[C@@H](c2ccco2)N[C@H](c2ccco2)[C@@H]1CCC 102750030 HAJGRIJELRSGMX-LNMJFAINSA-N 315.413 4.372 30 40 DIEB C=CCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21 554246 KUXSWSATKWQRNU-UHFFFAOYSA-N 313.788 4.193 30 40 DIEB CC[N+](=C/C=C(\Cl)c1ccc(Br)cc1)CC 2557622 KCEJKIXKUNDFPB-LCYFTJDESA-N 301.635 4.152 30 40 DIEB O=C1C(O)=C/C(=N/c2ccc(F)c(Cl)c2)c2ccccc21 16524132 PYSZRQKJIGSQMB-RGEXLXHISA-N 301.704 4.238 30 40 DIEB C=C(C)COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1OC 40309915 DCVFIOFLUCTDBA-YBEGLDIGSA-N 321.376 4.143 30 40 DIEB biogenic C=C(C)COc1cccc(C(=O)Nc2ccc(F)c(F)c2)c1 219782850 JLYWBZHKSNGKRW-UHFFFAOYSA-N 303.308 4.172 30 40 DIEB CCCCCc1c(N)cc(C#N)n1CCOc1cccc(C)c1 225861893 LYRLZVYTRAWRTJ-UHFFFAOYSA-N 311.429 4.062 30 40 DIEB N#Cc1ccccc1CO/N=C/c1ccc(N2CCCCC2)cc1 408593537 AWWPFVMWWMNHJG-PXLXIMEGSA-N 319.408 4.099 30 40 DIEB CC(C)(C)[C@@H]1C=C(C2=C[C@@H](C(C)(C)C)SC2=O)C(=O)S1 480955 SZWAIPPJKMZPOG-RYUDHWBXSA-N 310.484 4.215 30 40 DIEB Cc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C 1818386 NXZXFCUEAIVYTE-UHFFFAOYSA-N 317.204 4.075 30 40 DIEB Cc1ccc2nc(CSc3nc(C)cc(C)c3C#N)[nH]c2c1 6493792 GPHMYOVIOIYQHA-UHFFFAOYSA-N 308.410 4.047 30 40 DIEB [N-]=[N+]=Nc1cccc(S(=O)(=O)c2cccc(N=[N+]=[N-])c2)c1 12471030 LHCUYYJTVIYFEQ-UHFFFAOYSA-N 300.303 4.403 30 40 DIEB N#Cc1cccc(C(=O)N(Cc2ccsc2)Cc2ccco2)c1 44446246 DOYPLYHYNXLRCC-UHFFFAOYSA-N 322.389 4.055 30 40 DIEB C=CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1OC 57437906 HSHHQNFOUOQIAC-VZUCSPMQSA-N 324.376 4.165 30 40 DIEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(C)=O)cc1 72238813 JVZDBPCFHFRERT-CMDGGOBGSA-N 318.376 4.150 30 40 DIEB Cc1ccc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2C)cc1 103915125 ISJLRBKCBFKBRH-LTGZKZEYSA-N 311.772 4.131 30 40 DIEB COc1cc(C)c(C(=O)Nc2ccc(CC#N)cc2)cc1C(C)C 225657711 NGRISRZTPGBOEK-UHFFFAOYSA-N 322.408 4.445 30 40 DIEB C=CCOc1cccc(/C=C2\Sc3ccccc3NC2=O)c1 409107804 QTJSGSQTBBOGRX-ATVHPVEESA-N 309.390 4.337 30 40 DIEB Cc1ccccc1/N=C\c1cccn1-c1ccc(C(=O)O)cc1 409240173 OVPYYTVATVTXFC-MOSHPQCFSA-N 304.349 4.235 30 40 DIEB N#Cc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1 2649587 WNHMLJNCBXMOEH-UHFFFAOYSA-N 305.765 4.160 30 40 DIEB OC1=Nc2ccc(F)cc2/C1=N\Nc1ccccc1C(F)(F)F 7941419 QOCNUQONOYLQRJ-UHFFFAOYSA-N 323.249 4.262 30 40 DIEB CCC(=O)Nc1ccc(/N=C/c2cc(Cl)ccc2O)cc1 16609908 RNLXIXOCQPMMFF-VCHYOVAHSA-N 302.761 4.145 30 40 DIEB FC(F)(F)c1cccc(NC(=S)N/N=C\c2ccccc2)c1 33453818 PWPJQGSQMYXZBN-GRSHGNNSSA-N 323.343 4.026 30 40 DIEB c1csc(CCN/C(=N\C2CCCCC2)NC2CCCC2)c1 72271942 QGMCSHZBFYFNES-UHFFFAOYSA-N 319.518 4.101 30 40 DIEB N#Cc1ccc(CCc2ccccc2)n1Cc1ccc(F)cc1 226028955 DPOLGGLAZQLXJC-UHFFFAOYSA-N 304.368 4.332 30 40 DIEB N#Cc1ccccc1OCCC(F)(F)C(F)(F)C(F)(F)F 1565672467 NIVDVZNNTUVVCK-UHFFFAOYSA-N 315.188 4.160 30 40 DIEB CC(=O)C(C(=O)c1ccc(C)cc1)=C1SCCCCS1 47375 RJNNKRLZTAVSLI-UHFFFAOYSA-N 306.452 4.239 30 40 DIEB COc1ccc(Nc2oc(-c3ccc(F)cc3)nc2C#N)cc1 65798 LUSOSEJHURWLPR-UHFFFAOYSA-N 309.300 4.105 30 40 DIEB Cc1ccccc1/N=C1/c2cc([N+](=O)[O-])ccc2-c2ncccc21 13118193 KSRSQUGYFRNPTK-XUTLUUPISA-N 315.332 4.448 30 40 DIEB CC(C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O 17988985 XVKDUYAWDLUESP-UHFFFAOYSA-N 306.402 4.025 30 40 DIEB C=CCc1cc(/C=N/c2cccc(OC)c2)cc(OCC)c1O 59679012 URAZCMHTYKAWDF-DEDYPNTBSA-N 311.381 4.279 30 40 DIEB Cc1cccc(C)c1NC(=S)N(CCC#N)Cc1ccccc1 6491132 ZOCCYPLGHJZPGJ-UHFFFAOYSA-N 323.465 4.416 30 40 DIEB COc1ccc2cc(CNc3ccc(C#N)cc3)c(Cl)nc2c1 8729076 XRLOSBASCSNLHH-UHFFFAOYSA-N 323.783 4.381 30 40 DIEB C[C@H]1CCC[C@H](C)N1C/C(O)=N/c1nc2ccccc2s1 50097576 PIUABQJWXQXZJJ-RYUDHWBXSA-N 303.431 4.147 30 40 DIEB CCC(=O)N(/C=C1/Sc2ccccc2C1=O)Cc1ccccc1 100155158 NICCSPPCDHGVHM-GHRIWEEISA-N 323.417 4.255 30 40 DIEB Cc1cc(N2CCCC2)ccc1/C=N\c1ccc2c(c1)OCO2 408961688 UPMWKQOJRQXXDZ-NDENLUEZSA-N 308.381 4.075 30 40 DIEB Cc1ccccc1NC(=S)N/N=C1\C[C@H](C)CC(C)(C)C1 4869402 PBCWMFHXCWPXMP-PGSLAOOBSA-N 303.475 4.484 30 40 DIEB C=CCCCCCCCCC(=O)/N=C1/NC(=O)[C@@H](C(C)C)S1 5499814 FIWJUNMEZZYPRF-OAHLLOKOSA-N 324.490 4.063 30 40 DIEB N#Cc1ccc(-c2ccc(OCC(=O)c3ccccc3)cc2)cc1 6424932 CMSUBFMHQHSDBR-UHFFFAOYSA-N 313.356 4.487 30 40 DIEB C=CCNCc1cc(Cl)c(OCc2ccccc2)c(OC)c1 8470346 ZHNWFCIIFXZSCY-UHFFFAOYSA-N 317.816 4.203 30 40 DIEB Cc1c(C(=O)Nc2sccc2C#N)oc2ccc(F)cc12 20676651 YMWGGGFCCUPOBF-UHFFFAOYSA-N 300.314 4.066 30 40 DIEB N#Cc1cccc(C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)c1 30366853 VMXUIMPIWFBTOH-QGZVFWFLSA-N 310.784 4.189 30 40 DIEB C=CCOc1cccc(NC(=O)[C@H](C)Sc2ccccc2)c1 65749346 JBRNUJRCVJLNML-AWEZNQCLSA-N 313.422 4.371 30 40 DIEB Cc1ccc([C@H]2SC(=O)NC3=C2C(=O)c2ccccc23)cc1C 101078571 NAQDFTWFOQGAGA-GOSISDBHSA-N 321.401 4.409 30 40 DIEB C[C@@H]1CCC/C(=C/Nc2ccc(Br)cc2F)C1=O 106851318 BYJDQIUHKUMLFR-URLRMUCDSA-N 312.182 4.273 30 40 DIEB CCOc1ccc(/N=C/c2ccc(N(CC)CC)cc2O)cc1 65078 LWPHQRJGMVASMM-XSFVSMFZSA-N 312.413 4.388 30 40 DIEB C=C(C)COc1cccc(C(=O)Nc2ccc(OCC)cc2)c1 8570592 HAUCRTVFWWHUGK-UHFFFAOYSA-N 311.381 4.293 30 40 DIEB Cc1ccc(COc2ccc(Br)cc2C#N)cc1 11960219 HQTNEKWFGFHVBG-UHFFFAOYSA-N 302.171 4.208 30 40 DIEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1c[nH]c2ccccc12 13645561 SIKRWMQLXWFFLY-YBEGLDIGSA-N 319.389 4.060 30 40 DIEB N#Cc1ccc(Sc2nc3cc(Cl)cc(Cl)c3[nH]2)nc1 58144870 QVZWPYJVEUKVLB-UHFFFAOYSA-N 321.192 4.288 30 40 DIEB N#Cc1nc(-c2ccccc2)oc1NCCSc1ccccc1 72427520 GJSNLXHAYMLWKU-UHFFFAOYSA-N 321.405 4.417 30 40 DIEB COc1ccc(/C=N/c2c(O)ccc3ccccc23)cc1OC 100135776 WLADIRHKJOTLNV-UDWIEESQSA-N 307.349 4.313 30 40 DIEB in-vitro N#Cc1ccc2c(ccn2Cc2cccc(Br)c2)c1 216945794 JCFSJOKFULSSIS-UHFFFAOYSA-N 311.182 4.324 30 40 DIEB O=[N+]([O-])c1ccc(/C(=N\O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 4091615 QACJJSJDZRHUJF-SWRCXYFJSA-N 316.744 4.230 30 40 DIEB Fc1ccccc1/N=C1\NN=C(c2c[nH]c3ccccc23)CS1 6840983 KNIMGDJLDGZDNM-UHFFFAOYSA-N 324.384 4.035 30 40 DIEB COC(=O)c1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1 13141398 KZXWKTKVZUEFJX-QPJJXVBHSA-N 324.420 4.272 30 40 DIEB Cc1nc(C)c(C(=O)Nc2ccccc2SCCC#N)s1 95953506 BDKJFDSYRIIFKY-UHFFFAOYSA-N 317.439 4.018 30 40 DIEB C=CCN1[C@H](c2cccc(F)c2)C[C@]2(C)C(=O)CCCC[C@H]12 212418436 SLDFMMUJUQUEEF-LNLFQRSKSA-N 301.405 4.277 30 40 DIEB COc1ccc(-c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc1 3304821 SUSSEGPMBGFAFN-ZDUSSCGKSA-N 319.364 4.395 30 40 DIEB N#Cc1ccc(COC(=O)c2ccc(Cl)c(Cl)c2)cc1 3555980 ASIZEXMVGXUNDE-UHFFFAOYSA-N 306.148 4.222 30 40 DIEB C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(O)cc1 4567482 YURUQTAGDWBNTK-HNENSFHCSA-N 308.406 4.341 30 40 DIEB Cc1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)s1 5335621 PPRAEMFSDDYQSY-ZHACJKMWSA-N 311.406 4.079 30 40 DIEB N#Cc1c(NC(=S)Nc2ccccc2)sc2c1CCCC2 5593341 HBTUKUKQTDFRCZ-UHFFFAOYSA-N 313.451 4.307 30 40 DIEB COc1ccc(OC)c(/C=N/Nc2cc(C)c3ccccc3n2)c1 6897353 PSOHSGQWZCQQPA-UDWIEESQSA-N 321.380 4.006 30 40 DIEB C=C(C)CNc1ccc(C(=O)Nc2ccc(OCC)cc2)cc1 11549795 ZUBPNUKWFIIAJZ-UHFFFAOYSA-N 310.397 4.326 30 40 DIEB COc1ccc([C@H]2C[C@H]2/C(C)=N/OC(=O)c2cccs2)cc1 12350813 RBJRCOJXLAWCHM-WCOBSMKMSA-N 315.394 4.093 30 40 DIEB CC(C)=NNc1nc2cc(NC(=O)c3ccccc3)ccc2s1 72229714 JMPYENDSBFGSJM-UHFFFAOYSA-N 324.409 4.356 30 40 DIEB N#Cc1ccsc1NC(=O)c1sccc1SC(F)F 75607014 FOGRLEJUUPDACB-UHFFFAOYSA-N 316.379 4.248 30 40 DIEB COc1ccc(/C=C2/C(=O)c3c(O)ccc(C)c3[C@@H]2C)cc1OC 96939843 PWWRMMAYULNHBG-ZMTLZGASSA-N 324.376 4.101 30 40 DIEB N=C1N=C(c2ccccc2)/C(=N/Nc2ccc(Cl)cc2)S1 100846299 LENLOGAOAAEZRQ-QSOMOFNKSA-N 314.801 4.236 30 40 DIEB C[C@H]1C[C@H](C)CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C1 529397 HUDPFMYGLYMHEG-RYUDHWBXSA-N 315.804 4.349 30 40 DIEB O=[N+]([O-])c1cccc(N/N=C/c2c(Cl)cccc2Cl)c1 5020374 XPTXVTRSGMGMLT-LZYBPNLTSA-N 310.140 4.348 30 40 DIEB O=C(/C=C/[n+]1cccc(Cc2ccccc2)c1)c1ccc(F)cc1 5683579 XOFYZOFYBXYMQR-WYMLVPIESA-N 318.371 4.058 30 40 DIEB CCc1cccc2c(C#N)cn(CC(=O)Nc3cccc(C)c3)c12 6945232 DQUOGWUREHVTCP-UHFFFAOYSA-N 317.392 4.023 30 40 DIEB C/C=C/C1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 26892961 ZUUDNKYTYANLMT-FCTQOEHPSA-N 302.414 4.002 30 40 DIEB C=C(Cl)CS[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1 58162164 FDGWSOFWOUPKFC-VIFPVBQESA-N 314.863 4.148 30 40 DIEB C=CCc1cc(/C=N/c2ccc(C(C)=O)cc2)cc(OCC)c1O 59679085 CFWNHVKFGKQGOB-FYJGNVAPSA-N 323.392 4.473 30 40 DIEB CCCCCCCNC(=O)C(=O)Nc1ccc(CCCC)cc1 98000492 YRFMLAJXRDWJFH-UHFFFAOYSA-N 318.461 4.054 30 40 DIEB COc1ccc(C(=O)/C=C/c2c(C)n(C)c3ccccc23)cc1 205730378 IZXFATIJMUJALN-OUKQBFOZSA-N 305.377 4.391 30 40 DIEB O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1nc2ccccc2s1 3213026 RVUWYJDSCGQYAE-ARCZGTBSSA-N 324.365 4.316 30 40 DIEB Fc1ccc(-c2ccc(/C=N/Nc3nc4ccccc4[nH]3)o2)cc1 4113175 CUKINEMGYLVFDQ-RGVLZGJSSA-N 320.327 4.408 30 40 DIEB COc1ccc(/C=N\c2c(O)ccc3c2CCCC3)cc1OC 17147805 XLHFBYNNKLZCKK-NDENLUEZSA-N 311.381 4.039 30 40 DIEB S=C(NCC#Cc1ccccc1)Nc1ccc2ccccc2c1 44073479 HVUDWTPHTGYIRC-UHFFFAOYSA-N 316.429 4.178 30 40 DIEB N#C[C@H](C(=O)CCc1cccc(Cl)c1Cl)c1ccccn1 49458270 JTMQPVBWSPREJV-LBPRGKRZSA-N 319.191 4.197 30 40 DIEB O=C1OC(c2ccc3ccccc3c2)=C/C1=N/Nc1ccccc1 408725949 QZVXMTQYSAMZCC-PYCFMQQDSA-N 314.344 4.206 30 40 DIEB COc1cc2c(cc1/C=N/c1ccc(Cl)cc1Cl)OCO2 409070222 DYDCFUBZMBXXBJ-CNHKJKLMSA-N 324.163 4.481 30 40 DIEB N#CCC[C@@H]1[C@H](C#N)[C@@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl 5600785 OLOUVKVPMPHARG-KYAGDKKUSA-N 310.011 4.108 30 40 DIEB C[C@@H](Oc1cccc(C#N)c1)C(=O)Nc1ccc2ccccc2c1 6583283 VDUKUSDKIHIPMY-CQSZACIVSA-N 316.360 4.117 30 40 DIEB C/C(=N\N=C(/S)NCc1ccccc1)c1ccc(Cl)cc1 8684165 KAPNTNCOCCNYHW-XDHOZWIPSA-N 317.845 4.140 30 40 DIEB O=[N+]([O-])c1ccc(-c2csc(N/N=C\c3ccccc3)n2)cc1 33389007 QDUHPOFQZYEJFL-YVLHZVERSA-N 324.365 4.164 30 40 DIEB COc1cc(Cl)c(/C=N/c2oc(C)c(C)c2C#N)cc1OC 408587801 HJHDJLSUQQFKII-UFWORHAWSA-N 318.760 4.189 30 40 DIEB COc1cccc(/C=C/C(=O)c2ccc(Br)cc2)c1 4753784 GFECHTODZQBLOA-BJMVGYQFSA-N 317.182 4.354 30 40 DIEB biogenic CCCN1CCC(=NNc2ccc(Cl)c(Cl)c2)CC1 4933874 FTWPDDXRXQORRZ-UHFFFAOYSA-N 300.233 4.267 30 40 DIEB CC(C)Oc1ccccc1/C=N/NCc1ccccc1Cl 8811745 WFCTWZHJVQFHHB-UDWIEESQSA-N 302.805 4.251 30 40 DIEB N#Cc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1Cl 12747287 DNZUJDREUPIZMV-UHFFFAOYSA-N 323.783 4.264 30 40 DIEB O=[N+]([O-])c1cccc(/C=N/c2ccc3c4c(cccc24)C(O)=N3)c1 13015007 QXHGCCLYDKQQKL-VXLYETTFSA-N 317.304 4.448 30 40 DIEB CCCCSc1nc(N)c(C#N)c(-c2cccs2)c1C#N 19852301 GXEDYTAITJVCFK-UHFFFAOYSA-N 314.439 4.028 30 40 DIEB COc1ccc(/C=N/c2c(O)ccc3c2CCCC3)cc1OC 100398801 XLHFBYNNKLZCKK-UDWIEESQSA-N 311.381 4.039 30 40 DIEB O=[N+]([O-])c1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1 101293162 AJZXGODXWJLZFQ-LICLKQGHSA-N 309.350 4.469 30 40 DIEB COC(=O)c1ccc(/N=C/c2ccc(N3CCCCC3)cc2)cc1 141985971 RCDTURBCSJPVSF-RCCKNPSSSA-N 322.408 4.214 30 40 DIEB Oc1ccccc1NCCCC(F)(F)C(F)(F)C(F)(F)F 1565673289 ARDPRBSTGUXHTR-UHFFFAOYSA-N 319.220 4.417 30 40 DIEB C#C[C@](O)(c1c2ccccc2cc2ccccc12)C(F)(F)F 4293535 CNRAVYWIDSZYOR-KRWDZBQOSA-N 300.279 4.376 30 40 DIEB CCCCCCC(=O)/C=C\c1c(OC)cc(OC)cc1OC 17123707 UZMCGFUBKCCLCU-KHPPLWFESA-N 306.402 4.265 30 40 DIEB NC(=O)c1c(/N=C/c2ccccc2Cl)sc2c1CCCC2 18285765 YUGLDVXXTRPLOK-DJKKODMXSA-N 318.829 4.130 30 40 DIEB COc1ccc2ccccc2c1/C=N\OCc1ccccc1C#N 408594154 SOJQWPVTSGMLMN-XKZIYDEJSA-N 316.360 4.271 30 40 DIEB Cc1ccc2nc(Cl)c(/C=N/NCc3ccccc3)cc2c1 2344403 VFOJAPIYFZBMJM-CIAFOILYSA-N 309.800 4.320 30 40 DIEB Cc1ccc(C(=O)/C=C/c2cc(Br)ccc2F)o1 12771139 JIXFQOCGUXZRLQ-ZZXKWVIFSA-N 309.134 4.386 30 40 DIEB O=C(/C=C\c1sccc1C1OCCO1)c1ccc(Cl)cc1 33380824 PTGGSRHFJQGPLB-WAYWQWQTSA-N 320.797 4.343 30 40 DIEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N[C@H](C)CC 534004 XHIBEXXTQTYIQY-GFCCVEGCSA-N 306.413 4.440 30 40 DIEB C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 4025021 KCZCIYZKSLLNNH-FBPKJDBXSA-N 322.876 4.446 30 40 DIEB biogenic,in-man Cc1ccc(/N=C2/NC(=O)/C(=C\C=C\c3ccco3)S2)cc1C 5376740 WUUYGYKWRVUCMO-FWPHUCDGSA-N 324.405 4.344 30 40 DIEB O=C(C#Cc1ccccc1)O[C@H]1CCCC[C@H]1c1ccccc1 13410288 KDILHQHTMZNVSW-PMACEKPBSA-N 304.389 4.308 30 40 DIEB biogenic CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(C)c1 13639989 RZYHLZOUSUJHJD-LJQANCHMSA-N 317.392 4.223 30 40 DIEB Cc1cccc(-c2nnc([C@@H](C)Oc3ccccc3C#N)o2)c1 17529274 AWPMXQTUCFTWRA-CYBMUJFWSA-N 305.337 4.057 30 40 DIEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCc1ccccc1Cl)C2 100932310 DYFAXBUFQVONOC-KDOFPFPSSA-N 303.833 4.339 30 40 DIEB N#CCc1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1 225459495 XUVVXHMKEPILNZ-GOSISDBHSA-N 321.449 4.117 30 40 DIEB Nc1nnc(-c2cccc(/N=C/c3ccccc3Cl)c2)s1 408718003 ALYDFSRSKQOYJB-GIJQJNRQSA-N 314.801 4.191 30 40 DIEB COc1ccc2c(c1)Cc1sc(/N=C\c3ccc(C)o3)nc1-2 409049763 YJIDLYLJPXMGNA-NVMNQCDNSA-N 310.378 4.375 30 40 DIEB C=CCN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O 409107968 UMGWMTHFFAMYBY-IZZDOVSWSA-N 314.193 4.216 30 40 DIEB CCCCCCCC[C@H](O)C1=CC(=O)c2ccccc2C1=O 1689355 OLMNFDQDOAXOJJ-KRWDZBQOSA-N 300.398 4.104 30 40 DIEB O=C(/C=C/c1cccc(Br)c1)c1ccc(O)cc1 13141389 UKVXNYBDWNLOLW-RUDMXATFSA-N 303.155 4.051 30 40 DIEB O=C(/C=C/c1ccnc2ccccc12)c1ccc([N+](=O)[O-])cc1 16973403 MDPNIEWCQQIJPW-JXMROGBWSA-N 304.305 4.039 30 40 DIEB C=CCSc1ccccc1C(=O)NCc1ccc(F)cc1 219814600 XKGBWKOLSYXDBD-UHFFFAOYSA-N 301.386 4.034 30 40 DIEB C#CCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1OC 408605934 HNEQIZHGOGEHGA-UHFFFAOYSA-N 319.763 4.112 30 40 DIEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(C)cc1C 408739402 BMPLAIKBMHAWHW-RONKMWSCSA-N 305.381 4.045 30 40 DIEB