smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1 1688206 WDEAKMXEZRUYOK-MRXNPFEDSA-N 278.399 3.694 30 50 CHEA in-vitro O=C(/C=C/Nc1cccc(O)c1)c1ccc(Cl)cc1 5344308 GLSYIJXJSHYMCQ-CMDGGOBGSA-N 273.719 3.854 30 50 CHEA CSc1ccccc1C(=O)Nc1ccc(C#N)cc1 6728824 WAMXJNDZGLPFOK-UHFFFAOYSA-N 268.341 3.532 30 50 CHEA N#Cc1ccc(/C=C/c2nc(-c3ccccc3)c[nH]2)nc1 193129815 SXHGALQUCCDGSQ-CMDGGOBGSA-N 272.311 3.514 30 50 CHEA CC1(C)[C@@]2(c3ccccc3)[C@@H]3[C@H]4O[C@H]4[C@H]3[C@@]12c1ccccc1 254735817 XUXASCGAKCXBGC-ZOCXKQACSA-N 288.390 3.929 30 50 CHEA C=C(C)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3 83553 DQZZPCDUJTUOOO-UHFFFAOYSA-N 284.355 3.935 30 50 CHEA C[C@H]1[C@@H]2O[C@]23CC[C@@H](C3)C(C)(C)C(=O)[C@@H]2CCC[C@@H]21 71786501 GVDMNABDBKUREQ-NJDKBYOKSA-N 262.393 3.585 30 50 CHEA C[C@@H]1C[C@H](Nc2cc(C#N)ccc2C(F)(F)F)CCO1 274761540 RQXLDPQGDLAXLE-MWLCHTKSSA-N 284.281 3.556 30 50 CHEA N#Cc1sccc1-c1ccc(F)c2cnccc12 2325855139 JQYVBOLYLUAWKH-UHFFFAOYSA-N 254.289 3.974 30 50 CHEA N#C[C@H]1C=Cc2ccccc2N1C(=O)c1ccc(Cl)cc1 5793 LUVKPKVQLSIRFM-OAHLLOKOSA-N 294.741 3.906 30 50 CHEA Oc1ccc(/C=N/c2ccc(Br)cc2)cc1 498030 SAEGKEGVAOXMDI-OQLLNIDSSA-N 276.133 3.905 30 50 CHEA CC(C)Oc1cccc(C(=O)Nc2ccc(C#N)cc2)c1 6703363 WWWZCSWWWHRFMN-UHFFFAOYSA-N 280.327 3.598 30 50 CHEA CCC(Cl)=NOC(=O)Nc1cccc(Cl)c1 245311633 PHNMDUPGVSEIAM-UHFFFAOYSA-N 261.108 3.851 30 50 CHEA C[Si](C)(C)C#Cc1ccc(N2CCCCC2)cc1 498045776 KTIOEPQJLLAUQF-UHFFFAOYSA-N 257.453 3.906 30 50 CHEA C=CCc1cccc(CNc2nc3ccccc3n2C)c1O 464693 MBHLTSFTHVNZHP-UHFFFAOYSA-N 293.370 3.620 30 50 CHEA Cc1cc2nc(-c3ccc(C#CCCO)cc3)[nH]c2cc1C 55382761 UOGDNLWZQOBDBX-UHFFFAOYSA-N 290.366 3.581 30 50 CHEA Cc1ccnc2nc(SCc3ccc(F)cc3C#N)[nH]c12 239654058 BMPCSBJXKBCTDH-UHFFFAOYSA-N 298.346 3.569 30 50 CHEA CC1(C)OB(c2cccc(Cc3ccccc3)c2)OC1(C)C 169746019 VNZSTZMLJUPNQM-UHFFFAOYSA-N 294.203 3.577 30 50 CHEA in-vitro C=CCN(Cc1ccccc1C)C(=O)[C@@H]1CC12CCC2 1506411229 OTOPWSKKHUPUOO-INIZCTEOSA-N 269.388 3.700 30 50 CHEA Cc1c(C#N)c(N2CCC(F)(F)CC2)nc2ccccc12 828061469 DEEBWTZZGWVBIB-UHFFFAOYSA-N 287.313 3.650 30 50 CHEA C=CCCCCCCCCC(=O)NCC[N+](C)(C)CC 4566954 GAZPEVCOAARCCQ-UHFFFAOYSA-O 283.480 3.506 30 50 CHEA CN1/C(=C/C(=O)c2ccco2)C(C)(C)c2ccccc21 100378172 HNPHFBPBGCPNJL-LFIBNONCSA-N 267.328 3.774 30 50 CHEA CC[C@@H](C)N(CC#Cc1ccccc1)Cc1nccs1 55211133 AIJMWEMDJPEIAC-OAHLLOKOSA-N 284.428 3.795 30 50 CHEA Cc1nsc(N[C@@H]2CCO[C@@H](c3ccccc3)C2)c1C#N 329417046 ZJHLGYOGCARKKN-UKRRQHHQSA-N 299.399 3.655 30 50 CHEA CC1(C)OB(c2ccc(Cl)c(C(F)F)c2)OC1(C)C 196766948 HMIADOOEZKIOIA-UHFFFAOYSA-N 288.530 3.577 30 50 CHEA CC1(C)OB(Cc2ccc(Cl)s2)OC1(C)C 950757329 UPBKQZSSOMTEHV-UHFFFAOYSA-N 258.579 3.575 30 50 CHEA CC1(C)OB(c2ccc(Oc3ccccc3)cc2)OC1(C)C 169747423 SFCRPRMZQXUXOG-UHFFFAOYSA-N 296.175 3.778 30 50 CHEA in-vitro CC[C@H](/N=C(\C)O)c1cccc(Br)c1 285697 NYGSOGIHDAMKOB-NSHDSACASA-N 256.143 3.877 30 50 CHEA C=CCOc1cccc(NC(=O)c2ccc(F)cc2F)c1 12137870 QDYXXNNPZYBMGU-UHFFFAOYSA-N 289.281 3.782 30 50 CHEA C=CCc1ccccc1OCCCCN[C@H](C)CC 2823055 NTZZDSVZVOLDIQ-OAHLLOKOSA-N 261.409 3.962 30 50 CHEA CC(C)[C@H]1CC[C@H](C)/C(=C/c2ccc(N)cc2)C1=O 33646709 GTUBLXPYISHKLW-PHHZVBRBSA-N 257.377 3.923 30 50 CHEA C=C/C(O)=N/Cc1cnn(-c2ccccc2)c1C(F)(F)F 328597146 DXKCTTYFRQTOJX-UHFFFAOYSA-N 295.264 3.534 30 50 CHEA COc1ccc(-c2nc(C)c(C)cc2C#N)c2cccnc12 216150959 HVDAOQICLMGOCB-UHFFFAOYSA-N 289.338 3.794 30 50 CHEA CC[C@H](c1ccc(O)cc1)[C@H](C#N)c1ccc(O)cc1 5925939 MUSZSITXXJNLPD-IAGOWNOFSA-N 267.328 3.899 30 50 CHEA C=CCn1c([C@H](C)Oc2ccc(C)cc2)n[nH]c1=S 2526632 FPSUYMFRUVLWKW-NSHDSACASA-N 275.377 3.575 30 50 CHEA in-vitro O=C1C=C(NC2CCCCC2)C[C@@H](c2ccccc2)C1 3899607 VESAURMHFWYJAS-OAHLLOKOSA-N 269.388 3.939 30 50 CHEA Cc1ccc(C(=O)C[n+]2ccc(C)c3ccccc32)cc1 6272974 RWRGJFRZFTXUQO-UHFFFAOYSA-N 276.359 3.627 30 50 CHEA CC(C)(C#N)c1ccccc1CO[C@@H]1CCCc2c[nH]nc21 190137194 WVLZCYKNFILJOU-MRXNPFEDSA-N 295.386 3.805 30 50 CHEA Cc1nsc(NC(=O)C[C@H]2CCCC(C)(C)C2)c1C#N 408470475 WDWJZYJTLCNFEH-LLVKDONJSA-N 291.420 3.868 30 50 CHEA C=C(C)COc1cccc(CN(C)[C@@H](C)c2ccncn2)c1 63846262 RVBIZBHERXRUSF-HNNXBMFYSA-N 297.402 3.625 30 50 CHEA COc1ccc(NC2=CC(=O)C[C@@H](c3ccco3)C2)cc1 302795 WQERMCPMDIEZAB-LBPRGKRZSA-N 283.327 3.731 30 50 CHEA C=C(C)Cn1c([C@H](O)c2ccccc2)nc2ccccc21 612708 UJILOIIQMUGWLZ-QGZVFWFLSA-N 278.355 3.694 30 50 CHEA Cc1cc(C)cc(N/C(S)=N\Cc2cccnc2)c1 8683591 WSBQDNZHFNBKGL-UHFFFAOYSA-N 271.389 3.596 30 50 CHEA CC1(C)OB(c2cc(Cl)cc(C(F)F)c2)OC1(C)C 306634412 VSKIJHNWAFFHRG-UHFFFAOYSA-N 288.530 3.577 30 50 CHEA C=CCn1ccnc1-c1nc(-c2ccccc2)cs1 65454411 FHULSQICODBWRG-UHFFFAOYSA-N 267.357 3.860 30 50 CHEA C=C/C(O)=N/[C@H](c1ccco1)c1ccccc1OC 328599764 TYOIIGXGEHFEME-HNNXBMFYSA-N 257.289 3.520 30 50 CHEA COc1ccccc1N/C(C)=C/C(=O)c1ccccc1 6492612 QPEJHLFJQICRNS-OUKQBFOZSA-N 267.328 3.894 30 50 CHEA C=CCOc1ccc(CNC2CCCC2)cc1OCC 4840219 DWUULWTYWMGKSY-UHFFFAOYSA-N 275.392 3.682 30 50 CHEA CC1=C[C@H]2C=C[C@@H](C1=O)[C@]13[C@H]4CC[C@@H](C4)[C@H]1C=C[C@@H]23 257356137 GDGXTZGBDIGCCT-NRTKGPFWSA-N 252.357 3.536 30 50 CHEA O=C(/C=C\c1ccc(Br)s1)c1cccnc1 4566902 LFGJUVLMPCFOHZ-HYXAFXHYSA-N 294.173 3.802 30 50 CHEA C#Cc1ccc([C@@H]2CCCN2C(=O)c2ccc(C)o2)cc1 1875313863 ZHDABDXWPDPIAV-INIZCTEOSA-N 279.339 3.547 30 50 CHEA Cc1ccc(C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1 455623 XHTZEZLDTOKEGI-VAWYXSNFSA-N 264.324 3.925 30 50 CHEA COc1ccccc1/C=C1\CCc2ccccc2C1=O 103113 FLTXETIZXYAOLF-NTCAYCPXSA-N 264.324 3.908 30 50 CHEA C=CCc1cc(Cl)ccc1OCCCn1ccnc1 3003488 BOCODSNRXRWEGU-UHFFFAOYSA-N 276.767 3.734 30 50 CHEA COc1ccc(C(=O)/C=C/c2cccs2)c(OC)c1 3997961 AVXJZBXDALNTAB-SOFGYWHQSA-N 274.341 3.661 30 50 CHEA CCc1c(C(=O)Nc2ccccc2C#N)csc1C 6730968 MGBNDUITHRYPIU-UHFFFAOYSA-N 270.357 3.743 30 50 CHEA CCC[C@@H]1CCc2c(sc(NC(=O)OC)c2C#N)C1 1053684 RXKNDHBGJWKOGN-SECBINFHSA-N 278.377 3.703 30 50 CHEA C=CCn1cc(CN(Cc2ccco2)C(C)(C)C)c(C)n1 55371176 WIWNPYQIVQDDJZ-UHFFFAOYSA-N 287.407 3.771 30 50 CHEA CCCCCCCNC(C)=C1C(=O)CC(C)(C)CC1=O 102718300 QIRUIZVTPBREEF-UHFFFAOYSA-N 279.424 3.779 30 50 CHEA COc1ccc(/C=C/c2ccnc(SCCC#N)n2)cc1 5249137 CATLPLFHSSUABS-ZZXKWVIFSA-N 297.383 3.661 30 50 CHEA C[C@@H](c1ccc(-c2cc(C#N)n(C)c2)cc1)N1CCCC1 426412817 VLFMMAJQMXNAHV-AWEZNQCLSA-N 279.387 3.721 30 50 CHEA O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCc2ccccc21 4547321 WEBULUVFDZSBFP-SDNWHVSQSA-N 279.295 3.807 30 50 CHEA N#CC1(c2ccc(Br)cc2)CCCC1 1510254 NLHJLQZXHOLSBX-UHFFFAOYSA-N 250.139 3.784 30 50 CHEA in-vitro C=CC[Si](CC=C)(CC=C)C[C@@H]1C[C@H]1C(=O)O 198088011 PRPQNQPEIJSRIQ-QWHCGFSZSA-N 250.414 3.714 30 50 CHEA CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(O)C1 4247205 CFLVKVIVCOPQQL-UHFFFAOYSA-N 293.344 3.846 30 50 CHEA COc1ccc(NC(=O)ON=C2CCCCC2)cc1 4583123 DBFZGUOIMSIJOB-UHFFFAOYSA-N 262.309 3.564 30 50 CHEA CC[C@H](C)N(CC#Cc1ccccc1)Cc1ccncc1 55393503 AUCKLNYIPMGTJB-KRWDZBQOSA-N 278.399 3.734 30 50 CHEA CC(C)[C@@H]1CC[C@H](C)/C(=C/c2ccc(N)cc2)C1=O 36046707 GTUBLXPYISHKLW-KPMDBQQJSA-N 257.377 3.923 30 50 CHEA C#CCC[C@@H](NCC(C)(C)C[C@H](C)O)c1ccccc1 1875280319 SVPAPAJZJDRELR-DOTOQJQBSA-N 273.420 3.528 30 50 CHEA CCCCc1nc(C)cc(Oc2ccccc2C#N)n1 2325733654 ZBROGWIFOUDYFT-UHFFFAOYSA-N 267.332 3.792 30 50 CHEA N#Cc1ccc(COc2ccncc2)c2ccccc12 2325854810 VYOBLMFXGLBJLM-UHFFFAOYSA-N 260.296 3.685 30 50 CHEA Cc1ccc(C(=O)/C=C\c2ccc(N(C)C)cc2)cc1 4558909 WDFJWHWYPOZAQG-JYRVWZFOSA-N 265.356 3.957 30 50 CHEA CCCCCCCC(=O)N1CCCSC1=S 725376957 YZUPENLCPKKLFW-UHFFFAOYSA-N 259.440 3.597 30 50 CHEA CC(C)CCOc1cc(Br)ccc1C#N 123448758 STTLAAZCSHAIRJ-UHFFFAOYSA-N 268.154 3.746 30 50 CHEA in-vitro N#Cc1ccccc1CN1CCCC[C@@H]1c1nccs1 195364671 FBPXLYCRASJMIJ-OAHLLOKOSA-N 283.400 3.742 30 50 CHEA O=C1C(Cl)=C(Oc2ccccc2)C(=O)c2ccccc21 161603 QPTXRNYONDDBEL-UHFFFAOYSA-N 284.698 3.595 30 50 CHEA N#Cc1nc(-c2ccccc2F)oc1NCc1ccccc1 468399 AGHZEQDXMFREGV-UHFFFAOYSA-N 293.301 3.964 30 50 CHEA C=CCOc1cccc(NC(=O)COc2ccccc2C)c1 6701270 DQJBICLXPQIIKX-UHFFFAOYSA-N 297.354 3.577 30 50 CHEA C=CCOc1ccc(C(=O)Nc2cccc(OC)c2)cc1 6697509 DIEQOSBXUNYSPY-UHFFFAOYSA-N 283.327 3.512 30 50 CHEA Cc1ccc(N/C(=C\C(=O)c2ccc(C)cc2)C(=O)O)cc1 20166515 GTSADCUYSDRVEW-WJDWOHSUSA-N 295.338 3.567 30 50 CHEA C=C(C)Cn1cnc(-c2ccccc2)c1-c1c[nH]c(C)n1 65381299 KNKJKCXPDZXXSZ-UHFFFAOYSA-N 278.359 3.825 30 50 CHEA Cc1cc(C)c(C#N)c(-c2cnc3ccccc3c2)n1 65433171 BQJLSUBKBCMAKF-UHFFFAOYSA-N 259.312 3.785 30 50 CHEA CC1(C)[C@@]2(c3ccccc3)[C@H]3[C@H]4O[C@H]4[C@H]3[C@@]12c1ccccc1 254735815 XUXASCGAKCXBGC-ORDODBJJSA-N 288.390 3.929 30 50 CHEA N#Cc1cccc(NC(=O)c2cc3ccccc3o2)c1 5456507 XMAPRMAAMGLTCQ-UHFFFAOYSA-N 262.268 3.557 30 50 CHEA CC1(C)CC(=O)C=C(NCc2ccc(Cl)cc2)C1 4638375 IBMMZEDLOHWTHG-UHFFFAOYSA-N 263.768 3.703 30 50 CHEA CCCCCCCCC[C@@H](C)NC(=O)CN(CC)CC 101014487 MFTSCVJLUGFAIV-MRXNPFEDSA-N 284.488 3.974 30 50 CHEA CC1=CC(=O)C(C(C)C)=CC1=NOC(=O)c1ccccc1C 254394997 CMOJHDQJJPIVEC-UHFFFAOYSA-N 297.354 3.619 30 50 CHEA CC(C)c1nc(CN(C)Cc2ccccc2C#N)cs1 215466173 FTGZLJYOJUANRD-UHFFFAOYSA-N 285.416 3.770 30 50 CHEA CC(C)(C)[S@@](=O)/N=C/c1ccccc1C(F)(F)F 206965591 XYLYYAUYEZIYDC-XSZFBFBBSA-N 277.311 3.587 30 50 CHEA CC(=O)c1ccc(NC2=C(Cl)C(=O)C[C@H](C)C2)cc1 5200028 AKKGCJDJLITMCL-SECBINFHSA-N 277.751 3.751 30 50 CHEA O=[N+]([O-])c1ccc(/C=N/c2nc3c(s2)CCCC3)cc1 15776662 ZRRXQPFJHQXYBN-OQLLNIDSSA-N 287.344 3.681 30 50 CHEA C=CCc1ccccc1OCCOc1ccc(OC)cc1 2984801 CXTZLAHLYQTEAN-UHFFFAOYSA-N 284.355 3.882 30 50 CHEA C=C(C)COc1ccccc1NC(=O)Cc1ccccc1 9822557 JJTSJNIEJXMZRB-UHFFFAOYSA-N 281.355 3.823 30 50 CHEA C=CCOc1ccc2c(C)c(Cl)c(=O)oc2c1C 2150433 MUJILPFOOFXHEB-UHFFFAOYSA-N 264.708 3.628 30 50 CHEA CCc1ccc(C(=O)/C=C/Nc2ccccc2O)cc1 2830069 ZIZDWCIKVDBPHV-VAWYXSNFSA-N 267.328 3.763 30 50 CHEA S=C(N/N=C/c1ccccc1Cl)Nc1ccccc1 6514404 RZHZSGICBDFBBE-MHWRWJLKSA-N 289.791 3.661 30 50 CHEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 4215042 RSIHSRDYCUFFLA-DYKIIFRCSA-N 286.415 3.655 30 50 CHEA biogenic,in-man O=C(/C=C\N1CCCCC1)c1ccc(Br)cc1 6221249 LXRXSABOVXHRIN-FLIBITNWSA-N 294.192 3.631 30 50 CHEA N#Cc1ccc(OCCOc2cccc3cccnc23)cc1 4841508 LXVMHQBENMQHPR-UHFFFAOYSA-N 290.322 3.564 30 50 CHEA CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1C#N 6702746 MWRJNSFVUNSSAO-QGZVFWFLSA-N 294.354 3.663 30 50 CHEA COc1ccccc1/N=C(/S)Nc1cccc(F)c1 8682530 CNMTZVFGLUWLQK-UHFFFAOYSA-N 276.336 3.864 30 50 CHEA C=CCN(Cc1ccc(F)cc1)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 67847876 DXUJYHCJTFJIGH-HLLBOEOZSA-N 285.362 3.553 30 50 CHEA N#C[C@H]1C(=S)N=C(c2ccc(F)cc2)C=C1C(F)(F)F 39334863 SDANNVLCXBGZLU-SECBINFHSA-N 298.264 3.584 30 50 CHEA C=C1C[C@@]2(C)CC[C@H]1C(=O)[C@H]2OCOCC[Si](C)(C)C 257355876 DDXSERQWVZCQSR-FVQBIDKESA-N 296.483 3.629 30 50 CHEA FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)F 95698073 KHXKESCWFMPTFT-UHFFFAOYSA-N 266.034 3.829 30 50 CHEA in-vitro CCOc1cc(C#N)cc(Cl)c1OCC=C(C)C 16490230 REZAHFULSUXDRX-UHFFFAOYSA-N 265.740 3.955 30 50 CHEA Cc1ccc([C@H](O)C#CC23CC4CC(CC(C4)C2)C3)o1 4380969 HYODVVRRWSNWAS-QFQXCOSMSA-N 270.372 3.841 30 50 CHEA C#Cc1cccc(NC(=O)c2ccc(Cl)cc2)c1 100245 ZKBCFKKNKKMUEN-UHFFFAOYSA-N 255.704 3.574 30 50 CHEA N#CCc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 37204 PGRAUUWGVWWQMR-UHFFFAOYSA-N 284.746 3.587 30 50 CHEA CCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O 2379436 OXOZMSCSDJPGHN-LBPRGKRZSA-N 287.400 3.715 30 50 CHEA C=CCSc1nc(-c2ccccc2)ccc1C#N 2485567 LZPZXAUONOCNHI-UHFFFAOYSA-N 252.342 3.898 30 50 CHEA CC(C)(C)c1nc(C#N)c(NCc2ccc(F)c(F)c2)o1 227155017 OGBMDCVDZUKEHV-UHFFFAOYSA-N 291.301 3.734 30 50 CHEA Cc1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 169746410 SZTBWTOKHBQRKC-UHFFFAOYSA-N 286.995 3.601 30 50 CHEA in-vitro COc1cccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c1 5073241 LABXLRQBRJUXNG-VQHVLOKHSA-N 298.338 3.609 30 50 CHEA N#Cc1cc2ccc(Br)cc2nc1Cl 11985205 ULYBPRZCSBMLLP-UHFFFAOYSA-N 267.513 3.522 30 50 CHEA C=CCn1c2ccccc2c2nnc(SCCC)nc21 2774660 XWYNXXPSVBLPQR-UHFFFAOYSA-N 284.388 3.668 30 50 CHEA CN(C)[C@H]1OC2=C(C=C1c1ccccc1)C(=O)CC(C)(C)C2 19336507 PIGCSZUMSPFHSC-SFHVURJKSA-N 297.398 3.631 30 50 CHEA Cc1cc(O)c(C(C)C)cc1N=C1C=CC(=O)C=C1 4416665 VMALKKWZDTZFCA-UHFFFAOYSA-N 255.317 3.592 30 50 CHEA CC1(C)[C@]2(c3ccccc3)[C@H]3[C@H]4O[C@H]4[C@H]3[C@@]12c1ccccc1 216357223 XUXASCGAKCXBGC-FJEWGBTGSA-N 288.390 3.929 30 50 CHEA C=CCN(Cc1ccc(C)cc1)C(=O)c1cc(C2CC2)no1 952961123 MAJAXCHVOUSLBJ-UHFFFAOYSA-N 296.370 3.689 30 50 CHEA Cc1ccc(NC(=O)c2ccc(C#N)cc2F)c(C)c1 4839921 PUEFSRIVGZRPGD-UHFFFAOYSA-N 268.291 3.567 30 50 CHEA C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccc(O)cc1 18105658 LTNAFIFKJTYPQY-LICLKQGHSA-N 289.404 3.982 30 50 CHEA CCN1C(=O)CS/C1=N/c1ccc(Cl)c(Cl)c1 18251518 AEWXHIXQUWDUJN-SDNWHVSQSA-N 289.187 3.576 30 50 CHEA C/C(=C\C(=O)c1ccccc1)Nc1cccc(O)c1 100245694 VOCYURPELGFFFX-ZRDIBKRKSA-N 253.301 3.591 30 50 CHEA Cc1c(/C(Cc2ccccc2)=N/O)c2ccccc2n1C 100009500 RRAAQXQHFOUAMU-KNTRCKAVSA-N 278.355 3.908 30 50 CHEA Cc1cc(C#N)c(-c2ccc([C@H](C)N(C)C)cc2)nc1C 216227389 PFKRYZFEUXAUMC-AWEZNQCLSA-N 279.387 3.860 30 50 CHEA N#Cc1ccccc1NC(=O)Nc1ccc(Cl)cc1 138639 AQGMOOUYVDDMEG-UHFFFAOYSA-N 271.707 3.856 30 50 CHEA Cc1ccc(N2CCN(/N=C/c3sccc3C)CC2)cc1 230057 CKZKKQJBIPNUKG-QGOAFFKASA-N 299.443 3.521 30 50 CHEA CCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)s1 203570790 VHOQONMRVDSCNI-UHFFFAOYSA-N 280.242 3.780 30 50 CHEA C=C(C)COc1ccc2c(c1)oc(=O)c1ccccc12 125001 SYAQUPQZRPWGQP-UHFFFAOYSA-N 266.296 3.901 30 50 CHEA biogenic Cc1ccccc1[C@@H]1C[C@@H](C)N(C[C@H](C#N)CCC#N)C1 151039211 YRHWYOMJQGYPPD-IXDOHACOSA-N 281.403 3.616 30 50 CHEA CCOc1ccc(/C(C)=N/Nc2nc(C)cs2)cc1 252500059 SMPYXQFECRTAND-LFIBNONCSA-N 275.377 3.686 30 50 CHEA CC1(C)OB(c2cccc3[nH]c4ccccc4c23)OC1(C)C 203942506 BLFDNIPIBSFUEL-UHFFFAOYSA-N 293.175 3.620 30 50 CHEA C=CCOc1ccccc1NC(=O)c1ccccc1OCC 9815659 VVGVSRCKVNCWNX-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA CNc1ccc(Cl)c(/C(O)=N/Cc2nc(C)cs2)c1 328592638 RGOQTGUJOVYWOC-UHFFFAOYSA-N 295.795 3.651 30 50 CHEA Cn1cc([C@@H](CC=O)c2ccccc2)c2ccccc21 2548265 IAWAPDWVVBQEPB-HNNXBMFYSA-N 263.340 3.899 30 50 CHEA CCCCNc1cc(C)c(C#N)c2nc3ccccc3n12 4034005 PDBMMPSXBQYWCE-UHFFFAOYSA-N 278.359 3.880 30 50 CHEA CCOc1ccc(/C=N/N(C)c2ccccc2)cc1OC 4985189 KTWRZNOENSFNPG-QGOAFFKASA-N 284.359 3.564 30 50 CHEA C(=N/c1ccccn1)\c1ccc(/C=N/c2ccccn2)cc1 1761524 GEESYBLNAPUAMQ-JFMUQQRKSA-N 286.338 3.978 30 50 CHEA CC1=C(c2ccccc2)[C@@](O)(c2ccccc2)[C@H](C)C1=O 391474 VAAQGIJITBVELH-KUHUBIRLSA-N 278.351 3.567 30 50 CHEA O=C1C=C(Cc2ccc(Cl)cc2)C(=O)c2ccccc21 434084 UOMYJSHYFFWGGY-UHFFFAOYSA-N 282.726 3.888 30 50 CHEA C=C(C)CN(Cc1ccccc1)C(=O)Cc1ccncc1C 279965231 KPKIEYSOSHAXIT-UHFFFAOYSA-N 294.398 3.537 30 50 CHEA N#Cc1ccccc1NC(=O)CCCc1ccccc1 458084 KSQSSKUAGJDTPE-UHFFFAOYSA-N 264.328 3.520 30 50 CHEA C#C[C@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C 12384169 XJYIHLZPVJZAOI-JLJPHGGASA-N 256.345 3.717 30 50 CHEA biogenic Cc1ccc(/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)cc1 4582414 SBRXCTYIGBXNJY-WDZFZDKYSA-N 267.284 3.799 30 50 CHEA C=CCNCc1cccc(OCc2ccccc2)c1 6701654 JELZCNKHCQJVKX-UHFFFAOYSA-N 253.345 3.541 30 50 CHEA Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)c(C)c1 15028927 ZWYJJXKBMPKTES-UHFFFAOYSA-N 264.328 3.622 30 50 CHEA C=CCn1c([C@@H](C)Oc2ccc(C)c(C)c2)n[nH]c1=S 6788750 SNSGXEXHULQKRB-GFCCVEGCSA-N 289.404 3.884 30 50 CHEA in-vitro CCCc1noc2c1/C(=N\O)C[C@@H](C[C@H](C)SCC)C2 100525972 WVAQCLFHSSAAFE-PVKAUPSBSA-N 296.436 3.900 30 50 CHEA C=CC[Si](CC=C)(CC=C)C[C@H]1C[C@H]1C(=O)O 198088021 PRPQNQPEIJSRIQ-CHWSQXEVSA-N 250.414 3.714 30 50 CHEA CCCC[C@H](Nc1ccc(C#N)cn1)c1cccnc1 1506396587 VOMKSPXQEXJVTP-HNNXBMFYSA-N 266.348 3.692 30 50 CHEA N#C[C@H](SC(=S)N1CCCC1)C1CCCCC1 115185854 WKEMLVAJENUBJV-LBPRGKRZSA-N 268.451 3.573 30 50 CHEA CCO[C@@H](C)c1ccc(-c2ncccc2C#N)cc1 67605683 LWLZYZIQSQLACN-LBPRGKRZSA-N 252.317 3.718 30 50 CHEA Cc1[nH]ccc1C(=O)NC1(C#N)CCC(C(C)(C)C)CC1 183906622 AGVUCHLNLMQULT-UHFFFAOYSA-N 287.407 3.552 30 50 CHEA Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1O 163534280 HVNYFLSYOROJAF-UHFFFAOYSA-N 276.151 3.990 30 50 CHEA CCO[C@H](C)c1ccc(-c2ncccc2C#N)cc1 67605684 LWLZYZIQSQLACN-GFCCVEGCSA-N 252.317 3.718 30 50 CHEA COC(=O)c1cccc(-c2ccc(C#N)c(Cl)c2)c1 85210213 ZUMBDRJNLBHZBQ-UHFFFAOYSA-N 271.703 3.665 30 50 CHEA CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO 8195650 WWUZIQQURGPMPG-KRWOKUGFSA-N 299.499 3.924 30 50 CHEA endogenous,in-man COc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1 4280222 OAJAFWHLVBVKQH-NYYWCZLTSA-N 256.276 3.730 30 50 CHEA biogenic,in-vitro C=CCn1c([C@H](C)Oc2ccc(C)cc2C)n[nH]c1=S 2536772 UDQYETXTCVTUKW-LBPRGKRZSA-N 289.404 3.884 30 50 CHEA C=CCc1cc(OC)ccc1OCCCNCCCC 3003788 BEMMHNUJBFHSTI-UHFFFAOYSA-N 277.408 3.582 30 50 CHEA Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccccc2C#N)c1 6702005 QYUPTIKCCHBGHL-CQSZACIVSA-N 294.354 3.581 30 50 CHEA CN(C)c1ccc(/C(S)=N\c2ccccc2)cc1 8683561 YHLDLUMVWQSJHW-UHFFFAOYSA-N 256.374 3.761 30 50 CHEA C=CCN(Cc1cccc(C#N)c1)Cc1cccc(OC)c1 55403195 FXCJTFIYTMDSSI-UHFFFAOYSA-N 292.382 3.755 30 50 CHEA N#Cc1ccc(Oc2cncc(-c3ccccc3)c2)nc1 357603036 OFCPVPNSJIPLTI-UHFFFAOYSA-N 273.295 3.808 30 50 CHEA Cc1cccc([C@H](C)n2ccnc2-c2cccc(C#N)c2)n1 1875242961 JUBAVKUVWWSFNY-AWEZNQCLSA-N 288.354 3.735 30 50 CHEA Cc1ccc(Sc2ccc(/C=N/O)cc2[N+](=O)[O-])cc1 3028560 GLQPVPOASIGPKW-OQLLNIDSSA-N 288.328 3.863 30 50 CHEA Cc1nsc(NC(=O)c2ccc(C(C)(C)C)cc2)c1C#N 281086412 DIOVGCBEOFKULF-UHFFFAOYSA-N 299.399 3.873 30 50 CHEA N#C[C@H](c1ccccc1)c1cn2cc(Cl)ccc2n1 13301144 OSSYNAWLXFINRU-CYBMUJFWSA-N 267.719 3.643 30 50 CHEA CC[C@H](C)Nc1cc(C)c(C#N)c2nc3ccccc3n12 91810 LTYRDPMOZHAWTD-LBPRGKRZSA-N 278.359 3.878 30 50 CHEA C=CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O 98481 CBYPMMJZPGRXON-UHFFFAOYSA-N 282.368 3.619 30 50 CHEA Nc1nc(-c2ccccc2)cn1/N=C/c1cccc(Cl)c1 7674851 QZQWFWDKBHHFIZ-VXLYETTFSA-N 296.761 3.668 30 50 CHEA C=CCN(C)Cc1cccc(C(=O)Nc2cccc(F)c2)c1 65526189 YXBONPWRZJGHMH-UHFFFAOYSA-N 298.361 3.696 30 50 CHEA COCCOc1ccc(-c2nc(C)c(C)c(C)c2C#N)cc1 426551810 MRXQHGKXSLFZBH-UHFFFAOYSA-N 296.370 3.571 30 50 CHEA CC(C)CC1(CNC(=O)c2ccccc2C#N)CCC1 826792179 WOBHXERCKIVPQV-UHFFFAOYSA-N 270.376 3.504 30 50 CHEA C=C(C)C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 264107 ZVEAXMKWJOBAJH-UHFFFAOYSA-N 277.327 3.745 30 50 CHEA N#Cc1ccccc1OCc1ccccc1Br 4826031 QOPTVGJBSUSHTG-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA Cc1nc(C)c(C#N)c(-c2ccc(Cl)cc2)c1C#N 406500 YQWZUNSGXBOAIE-UHFFFAOYSA-N 267.719 3.762 30 50 CHEA N#Cc1ccc(Br)cc1NC1CCCC1 82046493 DUXJYVKEPCKAPZ-UHFFFAOYSA-N 265.154 3.675 30 50 CHEA in-vitro N#Cc1cccc(C[S@](=O)Cc2ccccc2Cl)c1 188277365 JYCJYGYBRDJBSH-IBGZPJMESA-N 289.787 3.661 30 50 CHEA COc1cccc(C(=O)/C=C/Nc2ccc(N(C)C)cc2)c1 465479 IZKMQDYOKKVELA-VAWYXSNFSA-N 296.370 3.570 30 50 CHEA O=C1/C(=C\c2ccc(Br)o2)Nc2ccccc21 6229498 VYFZHBILMOVCHU-YRNVUSSQSA-N 290.116 3.691 30 50 CHEA CC(C)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1 303710 ZZKOWNDWBNDXCK-UHFFFAOYSA-N 294.354 3.699 30 50 CHEA COCc1cc(C)nc(Nc2cc(C)ccc2C)c1C#N 291788 OMBWTRSLVDMIAK-UHFFFAOYSA-N 281.359 3.769 30 50 CHEA O=C(/C=C1\NC[C@@H](c2ccccc2)O1)c1ccc(Cl)cc1 252506301 VYSZAJKDBQTOGB-KFXAOSDLSA-N 299.757 3.725 30 50 CHEA COc1nc2ccccc2cc1-c1ccc(F)c(C#N)c1 1875249240 MKGVMYPIBYSTTO-UHFFFAOYSA-N 278.286 3.921 30 50 CHEA C=CCc1cc(C)ccc1OCCCN1CCCC1 3003202 LMVFPIINVBJFDV-UHFFFAOYSA-N 259.393 3.588 30 50 CHEA C=C(C)CN(CC)[C@H](C)CCc1ccc(OC)cc1 23282600 DBUNELXAHVFXAJ-OAHLLOKOSA-N 261.409 3.914 30 50 CHEA CCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O 64857785 BWHZLNSEWMAGNV-HNNXBMFYSA-N 297.439 3.729 30 50 CHEA in-vitro Cc1cccc(/C=N\OCc2ccc(Cl)cc2)n1 4578526 RPBADOCBWRSVJH-SXGWCWSVSA-N 260.724 3.594 30 50 CHEA C=CCc1ccc(OCCCCN[C@H](C)CC)c(OC)c1 2823538 IDPNQNHWFHCUBQ-OAHLLOKOSA-N 291.435 3.971 30 50 CHEA C[C@H]1CCN(c2cc(C#N)ccn2)[C@H](c2ccco2)C1 283778653 PWUGYDBDZZXSPY-JSGCOSHPSA-N 267.332 3.524 30 50 CHEA COc1cc(C=Nc2cc(C)ccc2C)ccc1O 254822307 BZTDQYJCKYTHMO-UHFFFAOYSA-N 255.317 3.768 30 50 CHEA CCc1cc(OCC2(CC#N)CC2)c2ccccc2n1 596263202 AVLNHTBCRWLHTO-UHFFFAOYSA-N 266.344 3.870 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2)cc1 4412260 CLBYJZSPPMBDDF-LFYBBSHMSA-N 295.338 3.550 30 50 CHEA biogenic,in-vitro CCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1 19074707 RDPCRVRASQOZBX-UHFFFAOYSA-N 283.302 3.869 30 50 CHEA in-vitro Fc1cc(Br)ccc1C#CC(F)(F)F 675078280 DHOGAOJFBKANJL-UHFFFAOYSA-N 267.019 3.502 30 50 CHEA CC1(C)OB(c2ccc(Cl)c(C3CC3)c2)OC1(C)C 203615069 YLHFRESVWJGLER-UHFFFAOYSA-N 278.588 3.517 30 50 CHEA C=CCOc1ccc(C(=O)Nc2nc(C)c(C)s2)cc1 4869343 RMVCMBPZTJARCV-UHFFFAOYSA-N 288.372 3.577 30 50 CHEA CCc1ccc(/C(C)=N\Nc2ccc([N+](=O)[O-])cc2)cc1 4903942 GITOPQDBQPVBNB-ATVHPVEESA-N 283.331 3.993 30 50 CHEA C=CCNc1nc(Nc2ccccc2O)nc2ccccc12 41150568 GRBQIMQPRIUXJN-UHFFFAOYSA-N 292.342 3.677 30 50 CHEA Cc1cc(=O)oc2cc(OCc3ccc(C#N)cc3)ccc12 252969 AJTUOXGKSZLOON-UHFFFAOYSA-N 291.306 3.552 30 50 CHEA CC1(C)OB(C2=C[C@@H]3Nc4ccccc4[C@@H]3C=C2)OC1(C)C 196303806 UBQPHWGKMRPRFB-HOCLYGCPSA-N 295.191 3.692 30 50 CHEA C[C@H](C(=O)N(CC#N)C1CCCC1)c1cc2ccccc2o1 176442420 NTKLMGNLCXWVMD-ZDUSSCGKSA-N 296.370 3.831 30 50 CHEA O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccccc1 4964832 AXMGOWZVQOLCDR-SDNWHVSQSA-N 280.352 3.578 30 50 CHEA C=C(C)C[C@@H](C)C(=O)N1[C@H]2CCC[C@H]1CC(F)(F)C2 585090287 DRKYVGNTXZSETB-AGIUHOORSA-N 271.351 3.768 30 50 CHEA COC(=O)Nc1ccc(O[C@H](C)c2ccc(C#N)cc2)cc1 194627330 KQBGHHNGSLZGSX-GFCCVEGCSA-N 296.326 3.877 30 50 CHEA Cc1cc(/C=N/c2ccccc2)cc(C)c1[N+](=O)[O-] 3080654 BJYUHPFDQNALBD-MHWRWJLKSA-N 254.289 3.962 30 50 CHEA COc1ccc(C(=O)/C=C/Nc2cccc([C@H](C)O)c2)cc1 466720 SAHALXKHFAVLJB-NHAQELONSA-N 297.354 3.557 30 50 CHEA FC(F)(F)c1ccc(Cl)c(/N=C2/CCCN2)c1 3207967 XTKFHUOECACTNA-UHFFFAOYSA-N 262.662 3.772 30 50 CHEA C[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 13301673 MKDXFVQSWSAIDD-SEDZAYFESA-N 280.371 3.929 30 50 CHEA C=CCCn1ccc(-c2cccc(-c3cncnc3)c2)n1 19148149 LXGNYAJZKXCUCY-UHFFFAOYSA-N 276.343 3.583 30 50 CHEA COc1ccccc1[C@@H](C)N(C)Cc1ccccc1C#N 26333222 LBSHYHUOPOYIRB-CQSZACIVSA-N 280.371 3.760 30 50 CHEA CC(C)Nc1ncccc1/C(O)=N/C1CCC(F)(F)CC1 330502174 BTJZFAUGEOLQBI-UHFFFAOYSA-N 297.349 3.784 30 50 CHEA CC(C)=CCC[C@H](C)OS(=O)(=O)c1ccc(C)cc1 45071657 YQUVVXHOSZUKBR-AWEZNQCLSA-N 282.405 3.835 30 50 CHEA Cc1ccc(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)cc1 4582555 VFNVMOXZNIOBKS-WDZFZDKYSA-N 267.284 3.799 30 50 CHEA N#Cc1c(-c2ccccc2)oc2c1C(=O)c1ccccc1C2=O 52546 YXQQNFTWQFRXNA-UHFFFAOYSA-N 299.285 3.594 30 50 CHEA Cc1ccc(N/N=C2/CCc3ccccc3C2=O)cc1 4729038 XMWQRVJIHNLSNY-MNDPQUGUSA-N 264.328 3.592 30 50 CHEA C=CCOc1cccc(NC(=O)c2cccc(C)c2)c1 6702389 LDUUOVJFYNAZOV-UHFFFAOYSA-N 267.328 3.812 30 50 CHEA CSc1ccc(C#N)cc1NC(=O)c1ccccc1C 1383050 DNISEWKNJMJDAL-UHFFFAOYSA-N 282.368 3.841 30 50 CHEA Cc1cccc(C(=O)n2ccc3cc(C#N)ccc32)c1 216961472 OPUYKXVDVOLCFG-UHFFFAOYSA-N 260.296 3.510 30 50 CHEA C=CCOc1c(-c2ccco2)oc2ccccc2c1=O 2888848 MFCCLHAIARUSJH-UHFFFAOYSA-N 268.268 3.618 30 50 CHEA N#Cc1ccc(COC(=O)C23CC4CC(CC(C4)C2)C3)cc1 4648678 NCQSJCMASLHBEZ-UHFFFAOYSA-N 295.382 3.818 30 50 CHEA N#C[C@@H](c1ccccc1)c1cn2cc(Cl)ccc2n1 4809919 OSSYNAWLXFINRU-ZDUSSCGKSA-N 267.719 3.643 30 50 CHEA CCCSC1=N/C(=C\c2ccc(F)cc2)C(=O)S1 4915190 ULOQRALJOMEYBL-FLIBITNWSA-N 281.377 3.939 30 50 CHEA CCn1nc(C)c(NCC#Cc2ccc(Cl)cc2)c1C 225389283 LJHSVJHGJGODKS-UHFFFAOYSA-N 287.794 3.637 30 50 CHEA CC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2N)C1 5190409 SPMQMVCURANVJN-UHFFFAOYSA-N 264.756 3.607 30 50 CHEA Cc1sc(NC(=O)Cc2ccccc2F)c(C#N)c1C 13327160 QOYMDTZCEHEINA-UHFFFAOYSA-N 288.347 3.557 30 50 CHEA N#Cc1c(N)nc2c(c1-c1cccs1)CCCCC2 19537122 QEGCUTJXSOSSBD-UHFFFAOYSA-N 269.373 3.533 30 50 CHEA N#CC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 36615 AYYPQRMTCMCFSL-UHFFFAOYSA-N 291.398 3.657 30 50 CHEA in-vitro CC1(C)OB(c2ccc(Cl)cc2C(F)F)OC1(C)C 306419809 WCKXWRKLDJPAQC-UHFFFAOYSA-N 288.530 3.577 30 50 CHEA O=C1/C(=C/Nc2ccccc2)Sc2ccccc21 100435983 SUEHJOACODGULB-UVTDQMKNSA-N 253.326 3.929 30 50 CHEA Cn1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cn1 6828129 MLOQFYINEKKIJV-GORDUTHDSA-N 281.142 3.623 30 50 CHEA N#CC1(c2ccc(-c3nc([C@H]4CCCS4)no3)cc2)CC1 274180191 PMDTZNPIGDYBHG-CYBMUJFWSA-N 297.383 3.860 30 50 CHEA O=C(/C=C/c1ccccc1)c1cccc(Cl)c1O 4252512 ZJDNMXQWNJMCQT-MDZDMXLPSA-N 258.704 3.942 30 50 CHEA N#Cc1cccc(/N=C(\N)c2cccc(C(F)(F)F)c2)c1 6321421 URAXXZFEDPZKLN-UHFFFAOYSA-N 289.260 3.614 30 50 CHEA CN1/C(=C/C=Nc2ccccc2)Oc2ccccc21 409415904 PKXLNYFVPPQIKL-FXFGGDGISA-N 250.301 3.759 30 50 CHEA in-vitro C=CCc1ccccc1OCCOc1ccc(C=O)cc1 2866689 HANSUESKALTFCH-UHFFFAOYSA-N 282.339 3.685 30 50 CHEA CCCCCCCNC(=O)Nc1cc([N+](=O)[O-])ccc1C 1640269 GBKNHPIEICTGKM-UHFFFAOYSA-N 293.367 3.995 30 50 CHEA CCC[C@@H]1/C(=N\O)C[C@@H](c2ccco2)N[C@H]1c1ccco1 100398610 JMOPJIQNJJMZHQ-QNVPLHRRSA-N 288.347 3.895 30 50 CHEA CC1(C)OB(c2cccc3c2oc2ccccc23)OC1(C)C 169747555 AVWYETCDUMCCNK-UHFFFAOYSA-N 294.159 3.885 30 50 CHEA in-vitro N#Cc1ccc(-c2cncc([C@H]3CCCN3)c2)cc1C1CC1 1875283062 DHVXTQLWVCSCLI-LJQANCHMSA-N 289.382 3.922 30 50 CHEA C=CCN(C(=O)c1ccc2snnc2c1)c1ccccc1 95028 ZVFAPMZUPKMFKT-UHFFFAOYSA-N 295.367 3.524 30 50 CHEA C=CCn1c(-c2csc(CCC)c2)n[nH]c1=S 2569130 XGDMERZSTQDRGP-UHFFFAOYSA-N 265.407 3.808 30 50 CHEA CCCCCCCCNC(=O)c1cccc([N+](=O)[O-])c1 3156640 SLYCKKOJZHQCPP-UHFFFAOYSA-N 278.352 3.685 30 50 CHEA C[C@@]1(C#N)CCCN(Cc2ccc(Cl)s2)C1 612165832 OKCCILWARPQGJP-LBPRGKRZSA-N 254.786 3.527 30 50 CHEA N#Cc1c(N)c(C#N)c(-c2ccc(F)cc2)c2c1CCCC2 523455 JMXNXQFNJUJUAW-UHFFFAOYSA-N 291.329 3.697 30 50 CHEA C#CCn1c(/C=C/c2ccccc2)nc2ccccc21 4809834 GNDSNBZGSONHHG-OUKQBFOZSA-N 258.324 3.840 30 50 CHEA Cc1c(NC2=CC(=O)CC(C)(C)C2)ccc([N+](=O)[O-])c1C 8683650 QJKHGXGCVZOELD-UHFFFAOYSA-N 288.347 3.897 30 50 CHEA CC(C)C1=C(O)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C 196512953 UPLOJIODCUTBOZ-UHFFFAOYSA-N 298.382 3.991 30 50 CHEA biogenic O=C1SC(c2ccccc2)=C/C1=N/Nc1ccccc1 5647890 VWAOIAJDHBLMSZ-JXAWBTAJSA-N 280.352 3.769 30 50 CHEA N#Cc1c(Br)cccc1OCCC(F)(F)F 168642886 AOECNQJOQBLODR-UHFFFAOYSA-N 294.070 3.652 30 50 CHEA FC(F)(F)/C=N/Nc1ncc(C(F)(F)F)cc1Cl 261494718 AAHGGHSAOSPVJU-IJUHEHPCSA-N 291.582 3.714 30 50 CHEA CN(C)c1ccc(/N=C2\C=CC(=O)c3ccccc32)cc1 100060813 VRZJGENLTNRAIG-HTXNQAPBSA-N 276.339 3.626 30 50 CHEA in-vitro Cc1ccc2ncnc(N[C@@H](C)c3cccc(C#N)c3)c2c1 170644291 TVEQKGVYRYUUIS-ZDUSSCGKSA-N 288.354 3.983 30 50 CHEA C=CCC1(CC=C)CCCCN1C(=O)Cc1ccncc1 1506403021 NLHNPUSJLXNGGV-UHFFFAOYSA-N 284.403 3.528 30 50 CHEA C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1 3981060 CVIRWLJKDBYYOG-MJGOQNOKSA-N 278.351 3.892 30 50 CHEA in-vitro O=C1C=C(NCc2ccc(F)cc2)C[C@@H](c2ccccc2)C1 100864009 HRQXVHYNFMVEKD-MRXNPFEDSA-N 295.357 3.946 30 50 CHEA C=CC[N@+]1(C)C[C@@H](C)/C(=N\Nc2ccccc2)C[C@@H]1C 252460597 GPOJJAKGYOUCID-VNDKKFPVSA-N 272.416 3.515 30 50 CHEA C=CCOc1ccc(CNCc2cccs2)cc1OC 2178126 DJUKQNBWPITOPG-UHFFFAOYSA-N 289.400 3.611 30 50 CHEA O=C(/C=C/c1ccccc1Cl)c1ccc(O)cc1 4428581 GTSKIPKSVPFFLB-JXMROGBWSA-N 258.704 3.942 30 50 CHEA in-vitro C=C(C)COc1ccc(C(=O)NCCc2ccccc2)cc1 12137993 ZRJFKQIWYWIFLQ-UHFFFAOYSA-N 295.382 3.614 30 50 CHEA CC(C)N(/C(S)=N\Cc1ccccc1)C(C)C 13518555 MOJOSEFOLQPNRJ-UHFFFAOYSA-N 250.411 3.591 30 50 CHEA C=C[C@]1(O)CCCC[C@@H]1C1=C[C@H]2[C@@H](C[C@@H]1OC)C2(C)C 71786521 UFTZBGUGBMLGCF-OCABDXPQSA-N 276.420 3.711 30 50 CHEA C=CCOc1cccc(NC(=O)CCc2ccccc2)c1 12137974 OZQLDJJEXWGWKA-UHFFFAOYSA-N 281.355 3.823 30 50 CHEA CCC1(CC)CN(C(=O)c2cc(C#N)c[nH]2)c2ccccc21 331497036 BKWUNJRSPAZOHV-UHFFFAOYSA-N 293.370 3.605 30 50 CHEA CC(C)=C[C@@H]1[C@H](C(=O)O[C@H]2CCCC[C@@H]2C#N)C1(C)C 252515550 LJIIAUDKMQFNMS-APIJFGDWSA-N 275.392 3.850 30 50 CHEA C=CC/N=C(\S)N1CCc2c([nH]c3ccccc23)[C@H]1C 13521659 FEPJEXLFDUWIAV-LLVKDONJSA-N 285.416 3.559 30 50 CHEA CC1(C)OB(c2cccc3cccc(Cl)c23)OC1(C)C 1857792975 ONCRTAXUZKLUNL-UHFFFAOYSA-N 288.583 3.792 30 50 CHEA C(=N/N=c1\[nH]c(-c2cccs2)cs1)\c1ccccc1 4766716 RMDMPFHWTDUDCW-OQLLNIDSSA-N 285.397 3.740 30 50 CHEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(Cl)cc2)cc1 4887591 ITRKTPLUSFATHF-OQLLNIDSSA-N 275.695 3.694 30 50 CHEA CCN(C/C=C/c1ccccc1)C(=O)c1cccc(C#N)c1 65497667 HTVKTBRNTLZHSA-YRNVUSSQSA-N 290.366 3.734 30 50 CHEA CCc1ccccc1-c1noc(C2(C#N)CCCC2)n1 273690396 JLGVRMAVVRDSOZ-UHFFFAOYSA-N 267.332 3.634 30 50 CHEA N#Cc1cc(Cl)c(Br)c(Cl)c1 36532735 YNSCSZAITFCOOW-UHFFFAOYSA-N 250.910 3.628 30 50 CHEA in-vitro Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccco1 3996181 ZXWSFGLYKHATEG-CMDGGOBGSA-N 251.285 3.965 30 50 CHEA CCCCCCCOC(=O)C[C@H](CN)c1ccccc1 103016046 WVLJHGQLCHDBIA-MRXNPFEDSA-N 277.408 3.633 30 50 CHEA C=CCc1cc(C(=O)Nc2ccc(OC)cc2)ccc1OC 14397602 CUSPKPZPXMFSCR-UHFFFAOYSA-N 297.354 3.685 30 50 CHEA N#CC1(CC(=O)Nc2ccc3cc[nH]c3c2)CCCCC1 1218943384 VSGURHNUACXQAS-UHFFFAOYSA-N 281.359 3.971 30 50 CHEA COc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1 4982162 PLLLTPNUUSLCMD-LDADJPATSA-N 277.327 3.689 30 50 CHEA C=CCOc1ccc(C(=O)Nc2cccc(C)c2)cc1 6698151 BPUKOXJYUFSOKO-UHFFFAOYSA-N 267.328 3.812 30 50 CHEA CC[C@@H]1/C(=N\O)C[C@@H](c2ccco2)N[C@@H]1c1ccco1 100492700 RJPIWROLZXALRW-ZDJWXNCOSA-N 274.320 3.505 30 50 CHEA O=C(/C=C/Nc1ccc(F)cc1)c1ccc(F)cc1 409057189 JUTPXAYBWVMUDT-MDZDMXLPSA-N 259.255 3.773 30 50 CHEA C=CCN(Cc1ccccc1C)C(=O)[C@H]1CC12CCC2 1506411241 OTOPWSKKHUPUOO-MRXNPFEDSA-N 269.388 3.700 30 50 CHEA CC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 315253 PWNCWNHMBUMBLU-BQYQJAHWSA-N 252.313 3.868 30 50 CHEA CC#CC(=O)N[C@@H](C)c1ccccc1-c1ccc(F)cc1 1875379776 WSAQWSIZJXUNLQ-ZDUSSCGKSA-N 281.330 3.693 30 50 CHEA Brc1ccc(/C=N/Nc2ccccc2)cc1 4766710 IAKOZUYHSAFZOA-XNTDXEJSSA-N 275.149 3.895 30 50 CHEA C=C(C)COc1cccc(CN[C@H](CC)c2ccnn2C)c1 55154012 GNPORBSWLVVQJI-QGZVFWFLSA-N 299.418 3.616 30 50 CHEA Cc1ccsc1-c1cc(-c2ccn(C)c2)nc(N)c1C#N 71767612 CRGKZWNHDDINAK-UHFFFAOYSA-N 294.383 3.578 30 50 CHEA Cc1cc2c(cc1C(=O)/C=C/N(C)C)[C@@H](C)CC(C)(C)N2 575421802 GPFBVQJWHQSKFI-GWJCSSMESA-N 286.419 3.951 30 50 CHEA CCOc1ccc(/C=C/C(=O)c2cccc(OC)c2)cc1 5068144 HYBFQDVMWAEADR-FMIVXFBMSA-N 282.339 3.990 30 50 CHEA C/C(=N/OC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccccc1 5003557 USZMRMOXPZKKKA-WCAHNUQUSA-N 279.339 3.758 30 50 CHEA CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO 8195647 WWUZIQQURGPMPG-MCXRAWCPSA-N 299.499 3.924 30 50 CHEA endogenous,in-man O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1O 3897185 ZKBILMWSVPPRAT-JXMROGBWSA-N 258.704 3.942 30 50 CHEA COc1ccc(C(=O)C=Cc2cccs2)cc1OC 2053467016 OTDMQXNDRHCXPL-UHFFFAOYSA-N 274.341 3.661 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1 4997375 KDGUURGSSDZPQG-UXBLZVDNSA-N 298.338 3.609 30 50 CHEA N#C[C@@H](Sc1nnc2n1CCCCC2)C1CCCCC1 115185317 WWQPWZWOQBYVRK-CYBMUJFWSA-N 290.436 3.569 30 50 CHEA O=C(O/N=C/c1ccc(Cl)cc1)c1ccccc1 17004413 UPUQOIKEAXWAON-MHWRWJLKSA-N 259.692 3.531 30 50 CHEA CCOC(=O)[C@H](c1ccccc1)[C@@H](C#N)c1ccccc1 1908708292 DWRGTAMPMYUAPH-DLBZAZTESA-N 279.339 3.641 30 50 CHEA CCCCCCCCCCCCOCCOCCO 59622400 AZLWQVJVINEILY-UHFFFAOYSA-N 274.445 3.933 30 50 CHEA C=CCNc1nc(-c2ccc(F)cc2F)cs1 2497509 OYJQHIPTJAURQK-UHFFFAOYSA-N 252.289 3.686 30 50 CHEA Cc1ncc(N=C(O)c2csc3c2CC[C@@H](C)C3)cn1 328914993 JIMNUQIHFZSYPA-SECBINFHSA-N 287.388 3.608 30 50 CHEA O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccccc2)c1 293861 IGTADUGPGNPAAA-OQLLNIDSSA-N 260.680 3.999 30 50 CHEA C=CCNCc1ccc(OCc2cccs2)c(OC)c1 4942826 HTFBFBMRTSNSGC-UHFFFAOYSA-N 289.400 3.611 30 50 CHEA C=CCOc1ccc(C(=O)N2[C@@H](C)CCC[C@H]2C)cc1 6701008 QTTXJVKOKHGORM-OKILXGFUSA-N 273.376 3.655 30 50 CHEA Cc1cc(C)cc(CCC(=O)NC2(C#N)CCCCC2)c1 65397235 FQHAQQRTLNZFLW-UHFFFAOYSA-N 284.403 3.579 30 50 CHEA CN(C(=O)C1(C#N)CCCC1)c1ccc(Cl)cc1F 253430845 XUUROUGWGLVXQQ-UHFFFAOYSA-N 280.730 3.526 30 50 CHEA Clc1cccc(Cl)c1/C=N/NC1=NCCCCC1 16711839 CLILYVNFIUCQNZ-RQZCQDPDSA-N 284.190 3.889 30 50 CHEA C=CCn1c(-c2ccc(N(C)C)cc2)nc2ccccc21 304561 BGESQQAPXGWHGG-UHFFFAOYSA-N 277.371 3.955 30 50 CHEA C=C(C)[C@H]1CCC(C)=C1CC(C)(C)/C=N\n1cnnc1 100857365 XBWMSYWCFJNHTQ-NGMPYOPUSA-N 272.396 3.831 30 50 CHEA Cc1ccc(C[C@@H](C#N)Sc2ccc(Cl)nn2)cc1 225442520 MZFAQJHLMXJFKB-LBPRGKRZSA-N 289.791 3.665 30 50 CHEA CC1(C)OB(c2ccc(-c3cccs3)cc2)OC1(C)C 170008953 NPXXIOJSOCXPHL-UHFFFAOYSA-N 286.205 3.714 30 50 CHEA CC1(C)OB(CCCCCCCCCO)OC1(C)C 170005888 MRVYNHPQGJDHGR-UHFFFAOYSA-N 270.222 3.802 30 50 CHEA COc1ccc(C(=O)/C=C\Nc2ccc(Cl)cn2)cc1 15686660 VUOMUILJHFCMCD-HJWRWDBZSA-N 288.734 3.552 30 50 CHEA C[C@@H](Nc1nc2c(cc1C#N)CCCC2)c1cncc(F)c1 589591190 VRKVGPFZRXRVHP-LLVKDONJSA-N 296.349 3.539 30 50 CHEA C=C(C)COc1ccc2oc(C)c(C(=O)OCC)c2c1 83668 VVPSZZRECFOKRD-UHFFFAOYSA-N 274.316 3.873 30 50 CHEA biogenic C=C(Cl)COc1ccc2c(C)c(CC)c(=O)oc2c1 464142 PELSRZYYSZBWOJ-UHFFFAOYSA-N 278.735 3.795 30 50 CHEA Cc1ccc2c(c1)c1cccc3c1n2CCN3CCC#N 2482572 AVAHFXSNWRTHPP-UHFFFAOYSA-N 275.355 3.837 30 50 CHEA C=CCSc1ccccc1C(=O)Nc1ccncc1 6715906 XSAOIYSBRBIRFV-UHFFFAOYSA-N 270.357 3.612 30 50 CHEA CC1(C)OB(c2ccc(C(=N)C3CCCC3)cc2)OC1(C)C 169978697 UHXLOSSUOVPFMK-UHFFFAOYSA-N 299.223 3.544 30 50 CHEA N#Cc1ncc(C(F)(F)F)cc1Oc1ccc(F)cc1 1391401 KEYZTFPYVLCXAZ-UHFFFAOYSA-N 282.196 3.903 30 50 CHEA COC(=O)c1cc(C(O)=Nc2cccc3ccccc23)c[nH]1 328596011 NHWQMGKUGBFEEX-UHFFFAOYSA-N 294.310 3.591 30 50 CHEA Cc1ccc2ncnc(NCc3ccc(C#N)cc3F)c2c1 170655555 UTOZLYSHIMLXBC-UHFFFAOYSA-N 292.317 3.561 30 50 CHEA N#Cc1cc(Br)c(Cl)c(C(F)(F)F)c1 1857783717 VGCXGIMMUOAMQY-UHFFFAOYSA-N 284.462 3.993 30 50 CHEA CC[C@H](C)N1/C(=N/Cc2ccccc2)NC[C@@H]1c1ccco1 1775997890 OOSRHCMGDMUPIR-GOEBONIOSA-N 297.402 3.581 30 50 CHEA C=C(C)[C@H]1CC=C(CN2CCN(c3ccccn3)CC2)CC1 4988362 FMVJSBOBGLCKFK-SFHVURJKSA-N 297.446 3.506 30 50 CHEA Cc1cccc2ncnc(NCc3ccc(C#N)cc3F)c12 170652381 HTIMPUNWKNXWML-UHFFFAOYSA-N 292.317 3.561 30 50 CHEA COc1ccc(C(=O)C(Cl)=C(Cl)Cl)cc1 3080736 JQJFSUAMSSQDOI-UHFFFAOYSA-N 265.523 3.763 30 50 CHEA C=C(B1OC(C)(C)C(C)(C)O1)c1ccccc1Cl 170176834 LLYOIGXBMLPFMQ-UHFFFAOYSA-N 264.561 3.985 30 50 CHEA C=C(C)CC[C@@H](C)NCc1nn(C)c2ccc(C)cc12 65465323 QYDIBGWUFSYGJI-CQSZACIVSA-N 271.408 3.716 30 50 CHEA CC1CCC(=CC(=O)N[C@]2(C#N)CCC[C@H](C)C2)CC1 170629586 CCXLDFWXFCXZPN-XLGXCUCASA-N 274.408 3.712 30 50 CHEA Cc1cc(-c2ccc(C(C)C)cc2)c(C#N)c(N)n1 19866417 UWJIJQXDUPMUHY-UHFFFAOYSA-N 251.333 3.634 30 50 CHEA CC1(C)OB(Cc2ccccc2C(F)(F)F)OC1(C)C 169746969 FBUQCNKMNNXCHY-UHFFFAOYSA-N 286.102 3.879 30 50 CHEA CCCSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N 19595480 YUAPYHWWJAORQB-UHFFFAOYSA-N 294.383 3.576 30 50 CHEA CCn1nccc1/C=C/C(=O)C12CC3CC(CC(C3)C1)C2 6634645 POVKCJGSKISEOO-ONEGZZNKSA-N 284.403 3.702 30 50 CHEA C=CCN(O)C(=O)OCC1c2ccccc2-c2ccccc21 95627586 ZYPQOAGPJVDZNJ-UHFFFAOYSA-N 295.338 3.813 30 50 CHEA CC(C)C(Cl)=NOC(=O)Nc1ccccc1F 239248121 YCDALHLZEUKJJQ-UHFFFAOYSA-N 258.680 3.583 30 50 CHEA COC(=O)c1ccc(-c2ccc(C#N)c(Cl)c2)cc1 85210214 UZKKNFVNRRMTGV-UHFFFAOYSA-N 271.703 3.665 30 50 CHEA in-vitro N#Cc1cccc(C[S@@](=O)Cc2ccccc2Cl)c1 188277390 JYCJYGYBRDJBSH-LJQANCHMSA-N 289.787 3.661 30 50 CHEA C[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 5483803 PZLDDHZYPCCXCF-JTQLQIEISA-N 256.349 3.556 30 50 CHEA C=CCNC(=S)N[C@@H](Cc1ccccc1)c1ccccc1 2170418 BGSYBHCAVAXNNS-KRWDZBQOSA-N 296.439 3.621 30 50 CHEA N#Cc1cc(Br)cc(Br)c1Cl 36532905 RFWLJSOZZJPDSE-UHFFFAOYSA-N 295.361 3.737 30 50 CHEA O=C1/C(=C/c2cccc(O)c2)Sc2ccccc21 120409 BFUUZIFYPIZRJV-ZROIWOOFSA-N 254.310 3.722 30 50 CHEA COc1ccc(C(=O)/C=C/Nc2ccccc2C)cc1 3084125 LECFTTGFTXHHKN-VAWYXSNFSA-N 267.328 3.812 30 50 CHEA CN(N=C1CCCCCCCCC1)c1cnccn1 2325771005 LTWLTZZPHSPQBZ-UHFFFAOYSA-N 260.385 3.793 30 50 CHEA CCc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1 176733 XLGFNGMPXRMQPB-XDHOZWIPSA-N 291.354 3.910 30 50 CHEA N#Cc1ccc(OCc2ccc(F)cc2)c(Cl)c1 4821127 UWNVVYMELDMTSW-UHFFFAOYSA-N 261.683 3.930 30 50 CHEA Cc1ccc(C(=O)N2c3ccccc3C=C[C@H]2C#N)cc1 478165 XDWWHAZSPYDPLI-INIZCTEOSA-N 274.323 3.561 30 50 CHEA CC(=O)c1cn(Cc2ccccc2C#N)c2ccccc12 555216 WCDMVXUKXWWMQA-UHFFFAOYSA-N 274.323 3.764 30 50 CHEA C(=N\[C@@H](/N=C/c1ccco1)c1ccco1)\c1ccco1 245325196 CYGDSXFTXXFMNI-JCTGUFFASA-N 268.272 3.702 30 50 CHEA C[C@H](CCCC(C)(C)O)CCN1CCC(C)(C#N)CC1 826679678 NZCMYTWOYSWGHV-OAHLLOKOSA-N 280.456 3.579 30 50 CHEA C=CCSc1nc(C)cc(C(F)(F)F)c1C#N 2028087 QDRWREIJLFZDSK-UHFFFAOYSA-N 258.268 3.559 30 50 CHEA CC1(C)OB(/C=C/c2ccc(Cl)cc2)OC1(C)C 169745984 CQJXSSVRGHRVOK-MDZDMXLPSA-N 264.561 3.985 30 50 CHEA Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1 547131 OEEKWSIWANIIHO-UHFFFAOYSA-N 298.367 3.561 30 50 CHEA Cc1csc(N/N=C/c2c(F)cccc2Cl)n1 3958887 FBHDZLAOIJKVRR-LHHJGKSTSA-N 269.732 3.690 30 50 CHEA COc1ccc(C(=O)/C=C/Nc2ccccc2F)cc1 449467 GVCPVGXMLIVNPH-ZHACJKMWSA-N 271.291 3.643 30 50 CHEA Cc1cc(C)c(C(=O)Nc2ccccc2C#N)c(C)c1 6699915 IADRXMJKJCGCPK-UHFFFAOYSA-N 264.328 3.736 30 50 CHEA CC1(C)OB(c2ccccc2C2CCCC2)OC1(C)C 2325903866 BYMXYQAUMYRYHK-UHFFFAOYSA-N 272.197 3.643 30 50 CHEA C=CCC(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1 55360975 RJEVOWWSXNOXKI-UHFFFAOYSA-N 294.354 3.762 30 50 CHEA C[C@@H](/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1)n1cccc1 328615157 XWIAEVYEWKMAJC-USXIJHARSA-N 298.386 3.783 30 50 CHEA CCOc1ccc(C(=O)/C=C/c2cccc(OC)c2)cc1 5068494 LIPQXABAYAKUJH-KPKJPENVSA-N 282.339 3.990 30 50 CHEA COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)cc2)cc1 112561 IOZVKDXPBWBUKY-LQIBPGRFSA-N 294.350 4.000 30 50 CHEA biogenic,in-vitro COc1cccc(C(=O)C[C@H](C#N)c2ccc(F)cc2)c1 1397590 MQOVNIPNHHLRQI-CQSZACIVSA-N 283.302 3.714 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccccc2F)cc1OC 4322969 KTVOJUDTZADZKS-VQHVLOKHSA-N 286.302 3.739 30 50 CHEA COc1ccc(C(=O)/C=C\Nc2cccc(F)c2)cc1 15856327 CAZQTZWMMSJSLI-KTKRTIGZSA-N 271.291 3.643 30 50 CHEA C[C@]1(C#N)CCCN(Cc2ccc(Cl)s2)C1 612165821 OKCCILWARPQGJP-GFCCVEGCSA-N 254.786 3.527 30 50 CHEA C=C(C)COc1ccccc1CN[C@H](CC)c1ccnn1C 55324908 FFTFLCDUFOCTCC-MRXNPFEDSA-N 299.418 3.616 30 50 CHEA CS[C@H]1CCCCN(CC#Cc2ccccc2Cl)C1 441236089 POAHAECSHOJEPD-HNNXBMFYSA-N 293.863 3.909 30 50 CHEA O=C1/C(=C\c2ccc(Cl)cc2)Oc2ccccc21 17221465 JIWJNEVCSMZRGO-NTEUORMPSA-N 256.688 3.956 30 50 CHEA CC1(C)OB([C@@H]2C[C@H]2c2ccccc2C#N)OC1(C)C 1857785343 HVUMQFYBKULTET-UONOGXRCSA-N 269.153 3.508 30 50 CHEA Cc1sc(NC(=O)c2cccs2)c(C#N)c1C 994522 PJZFVSVWPQATEF-UHFFFAOYSA-N 262.359 3.550 30 50 CHEA CC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2O)C1 290943 UXNVCNSIAJEURG-UHFFFAOYSA-N 265.740 3.731 30 50 CHEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O 4538008 MUMGGOZAMZWBJJ-KZYORJDKSA-N 288.431 3.879 30 50 CHEA endogenous,in-man C[C@@H]1CCC2=C(C3(CC2)SCCS3)[C@@]1(C)C=O 45071866 GKTSPAHUOPQXLZ-MFKMUULPSA-N 268.447 3.888 30 50 CHEA O=C1/C(=C\c2cccc([N+](=O)[O-])c2)CCc2ccccc21 214627 AWXLDILHUGGCBX-UVTDQMKNSA-N 279.295 3.807 30 50 CHEA COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 4982190 DKTHZRUFMGZRKA-UFWORHAWSA-N 295.264 3.555 30 50 CHEA N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(Cl)cc1 7238993 DFRGSFKVQQQSIJ-UHFFFAOYSA-N 287.706 3.732 30 50 CHEA C/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(O)c1 100246015 OMAXHCGCBMVNNM-JLHYYAGUSA-N 267.328 3.899 30 50 CHEA COc1ccc(OC)c(/C=C/C(=O)c2cc(C)ccc2O)c1 5549219 QILNEUAGOJMVCC-VMPITWQZSA-N 298.338 3.614 30 50 CHEA Cc1cccc(C(=O)[C@@H](C)B2OC(C)(C)C(C)(C)O2)c1 170007777 FKERTYRYCJDBNZ-GFCCVEGCSA-N 274.169 3.660 30 50 CHEA COc1cccc(C(=O)/C=C/c2sccc2C)c1 5073005 IWWSEKAJEGXLNY-VOTSOKGWSA-N 258.342 3.961 30 50 CHEA COc1ccc(C(=O)/C=C\Nc2ccc(C)cc2)cc1 15745713 OXYIAXLYMBARAN-QXMHVHEDSA-N 267.328 3.812 30 50 CHEA CC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2C)cc1 100070169 UMTCXEUXHRBPEB-LICLKQGHSA-N 297.314 3.612 30 50 CHEA Cc1ccccc1-c1cc(-c2cccnc2)c(C#N)c(N)n1 33790458 IHOQPKQOCCCPCO-UHFFFAOYSA-N 286.338 3.573 30 50 CHEA CCCCCCCCCC[C@H](CC(=O)O)C(=O)O 1603111 WSFYPFLCEFLXOZ-GFCCVEGCSA-N 258.358 3.693 30 50 CHEA CCCOc1cccc(C(=O)Nc2ccccc2C#N)c1 2997302 KDZSCRONYSTTPC-UHFFFAOYSA-N 280.327 3.599 30 50 CHEA CCCCCCCCCC(=O)NCc1cccnc1 100720122 WQWJOLZCDGNAKF-UHFFFAOYSA-N 262.397 3.839 30 50 CHEA C/C(=N\Nc1ccccc1Br)c1ccco1 22015248 JKMDKLZWNURBAP-NTEUORMPSA-N 279.137 3.878 30 50 CHEA CC(=O)Nc1ccc(/C=C\C(=O)c2ccc(C)cc2)cc1 4582428 QNVPXIXIIKJDKI-GHXNOFRVSA-N 279.339 3.850 30 50 CHEA COc1cc(C#N)ccc1OCc1ccc(Cl)cc1 2887803 BCZGVIIJSNPFKT-UHFFFAOYSA-N 273.719 3.799 30 50 CHEA C=CCc1cc(Cl)ccc1OCCCNC(C)C 3001169 RNVDZTFWEXPPCU-UHFFFAOYSA-N 267.800 3.835 30 50 CHEA CCNc1oc(-c2cccc3ccccc23)nc1C#N 615084 IGZOETULBZWTBX-UHFFFAOYSA-N 263.300 3.798 30 50 CHEA CC(C)c1ccc(C(=O)Nc2ccccc2C#N)cc1 309688 ONQDLZZTDXYBDH-UHFFFAOYSA-N 264.328 3.934 30 50 CHEA CSC1=N/C(=C\C=C\c2cccs2)C(=O)S1 5102400 MYVZLCKDZMGVKR-RXXVAJQJSA-N 267.400 3.638 30 50 CHEA N#Cc1cnccc1Sc1ccc2occc2c1 2325855495 CSHROLARMSNXCS-UHFFFAOYSA-N 252.298 3.851 30 50 CHEA Cc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1 118921 AWIDGFZLQOKIHU-UHFFFAOYSA-N 297.741 3.937 30 50 CHEA C=CCN(CC=C)C(=O)Nc1cccc(C(F)(F)F)c1 2147337 PXNZFOSKKIVWFW-UHFFFAOYSA-N 284.281 3.911 30 50 CHEA C#Cc1ccccc1[C@H]1CC(=O)Nc2cc(OCC)ccc21 65434040 FXNZUJMBIGSWJC-QGZVFWFLSA-N 291.350 3.541 30 50 CHEA N#Cc1c(-c2ccc(Cl)cc2)nc2sccn12 1384858 MCJLGBCVCPGBIF-UHFFFAOYSA-N 259.721 3.588 30 50 CHEA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(CC#N)cc1 8496221 VRJGLVYISFYTQR-QGZVFWFLSA-N 294.354 3.549 30 50 CHEA N#Cc1ccnc(SC2CC(OCc3ccccc3)C2)c1 412995343 RUZUVWWYQMETNU-UHFFFAOYSA-N 296.395 3.793 30 50 CHEA COc1cc(C(=O)/C=C/c2sccc2C)ccc1O 6790050 GAURCIJUZKEOGK-AATRIKPKSA-N 274.341 3.667 30 50 CHEA C=CC/N=C(\S)N1CCc2c([nH]c3ccccc23)[C@@H]1C 13521655 FEPJEXLFDUWIAV-NSHDSACASA-N 285.416 3.559 30 50 CHEA COc1ccc([C@@H](CC#N)[C@@H]2CCOC(C)(C)C2)cc1 80268 RFPAQGZYPUHWHW-GDBMZVCRSA-N 273.376 3.898 30 50 CHEA O=C1/C(=C/c2ccccc2O)CC/C1=C\c1ccccc1O 4713048 SWXUQQKBZLHYOF-JOBJLJCHSA-N 292.334 3.928 30 50 CHEA C[C@@H](NCC1(C#N)CCC1)c1ccc(OC(F)F)cc1 450670242 RNFPUPMQYYXPSP-LLVKDONJSA-N 280.318 3.632 30 50 CHEA Cc1ccc(N/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1 252488325 IPDSYSKRQRTZKP-ZHACJKMWSA-N 282.299 3.712 30 50 CHEA C=CCCC(=O)N[C@H](C)c1ccc2cc(OC)ccc2c1 670448121 OLNBISUNZAURKZ-CYBMUJFWSA-N 283.371 3.992 30 50 CHEA C[C@H](Nc1nccc(C(F)(F)F)n1)c1cccc(C#N)c1 301417907 CRLWWNNYTHIBFS-VIFPVBQESA-N 292.264 3.540 30 50 CHEA C/C(=C\C(=O)c1ccc(C)o1)Nc1cc(C)ccc1O 5041425 LIBAPUPUJHEVSH-PKNBQFBNSA-N 271.316 3.801 30 50 CHEA N#Cc1cccc(-c2nc3c(cnn3C3CCCCC3)[nH]2)c1 20540135 DYPPJOMBWPGACW-UHFFFAOYSA-N 291.358 3.803 30 50 CHEA N#Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 121772 IPRJCIVGKWLASQ-UHFFFAOYSA-N 264.206 3.764 30 50 CHEA in-vitro COc1ccc(N/C(C)=C/C(=O)c2ccc(OC)cc2)cc1 18202277 BXSQXEQHVLGFAF-OUKQBFOZSA-N 297.354 3.902 30 50 CHEA C=CCN(CC=C)Cc1c(C)nc2ccc(CC)cc2c1O 8714143 WMQJIKXZALFLPV-UHFFFAOYSA-N 296.414 3.985 30 50 CHEA C=C(C)[C@@H]1CC=C(CN(C)CCN(CC)CC)CC1 22455595 BNMPGSXINVWYNZ-QGZVFWFLSA-N 264.457 3.563 30 50 CHEA CCCN(CCc1ccccc1)C(=O)c1ccccc1C#N 952991466 QEQVRAMPQALTTK-UHFFFAOYSA-N 292.382 3.653 30 50 CHEA N#Cc1nc(Cc2ccsc2)oc1NCc1ccccc1 1775977213 SDOFMWOOXYIPGU-UHFFFAOYSA-N 295.367 3.811 30 50 CHEA O=C(Nc1ccc(Cl)cc1)ON=C1CCCC1 289204 XNARUPPBFLWGSI-UHFFFAOYSA-N 252.701 3.819 30 50 CHEA O=C1CC(c2ccccc2)CC(=O)C1=CNc1ccccc1 198779 JFLLJQLFNVEAIH-UHFFFAOYSA-N 291.350 3.698 30 50 CHEA N#Cc1c(Br)cccc1OCc1ccccc1 95495725 QBZNMDIDJAEKDF-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA O=C1/C(=C\Nc2ccc3c(c2)OCO3)CCc2ccccc21 240692 YTAIJWSDTLMCTL-RAXLEYEMSA-N 293.322 3.540 30 50 CHEA CC(=O)Nc1ccc(C(=O)/C=C\c2ccccc2)cc1 12379608 CUYJTAUCYGHYLW-GHXNOFRVSA-N 265.312 3.541 30 50 CHEA C/C(=N\Nc1cc(Cl)nc(C)n1)c1ccc(C)cc1 4947067 XZFKRVGLDWMPEA-VCHYOVAHSA-N 274.755 3.583 30 50 CHEA C[C@H]1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1 249509056 LTEXLUXFVUIUEF-CYTZHPSJSA-N 290.366 3.943 30 50 CHEA CCCC[C@H]1C=CCN1C(=O)Nc1ccc(C#N)cc1F 299790927 BQOGUHOYZYUWMK-ZDUSSCGKSA-N 287.338 3.660 30 50 CHEA COc1ccc(C(=O)/C=C/Nc2cccc(C)c2)cc1 3084103 CXQYPQVMTIPUNL-ZHACJKMWSA-N 267.328 3.812 30 50 CHEA C[C@H]1CCC[C@@H](C)N1/N=C/c1ccc(Cl)cc1 18136554 IYADXABJUNSORD-MTCUZCOSSA-N 250.773 3.937 30 50 CHEA N#CCc1nc(-c2ccc(Br)cc2)cs1 4041643 VBHJUUAUIGGAPS-UHFFFAOYSA-N 279.162 3.639 30 50 CHEA in-vitro C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3CC[C@]21C 253637073 YOWOBPTVMDFSMZ-NMLBUPMWSA-N 296.410 3.557 30 50 CHEA Cc1ccc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1 13547974 CUZVVKUWUQUVKK-RVDMUPIBSA-N 294.379 3.887 30 50 CHEA in-vivo CCCCCCCSc1nc2nc(C)cc(C)n2n1 2492438 LCBGBWNCBKZTJC-UHFFFAOYSA-N 278.425 3.804 30 50 CHEA O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccncc1 19879535 IHDFOSJDZSVJHB-VMPITWQZSA-N 278.355 3.578 30 50 CHEA N#Cc1ccc(Oc2cccc3cccnc23)cc1C#N 285422 VGMCUPGUTYCSLQ-UHFFFAOYSA-N 271.279 3.770 30 50 CHEA C=CCN(CC=C)C(=O)Nc1ccccc1Cl 396480 HPSZNTQNOVCXBI-UHFFFAOYSA-N 250.729 3.546 30 50 CHEA CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1 4947807 ABJALCOAMMGTJD-JLHYYAGUSA-N 252.313 3.981 30 50 CHEA N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S 18122040 NRRMGADRBHVSNC-UHFFFAOYSA-N 286.303 3.989 30 50 CHEA Cc1ccc(/C=C/C(=O)c2ccccc2)cc1[N+](=O)[O-] 5112292 CHHQEJQSRYJWBV-MDZDMXLPSA-N 267.284 3.799 30 50 CHEA C=CCOc1ccc(C(=O)N2[C@H](C)CCC[C@H]2C)cc1 6701010 QTTXJVKOKHGORM-ZIAGYGMSSA-N 273.376 3.655 30 50 CHEA Cc1ccccc1NC(=O)ON=C(Cl)C(C)C 252430761 IMQRTBJMEAJDOI-UHFFFAOYSA-N 254.717 3.752 30 50 CHEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cccc2cccnc12 1506416840 GPFIYSKXBSYTKG-GDBMZVCRSA-N 292.382 3.970 30 50 CHEA CC(C)CCNC1=CC(=O)C[C@@H](c2ccccc2)C1 17489041 UIUGNECNLFIJLY-HNNXBMFYSA-N 257.377 3.653 30 50 CHEA C[C@]12CCC(=O)C=C1CC[C@@H]2OCOCC[Si](C)(C)C 169832096 ROKOVAGLCOZGRV-HOTGVXAUSA-N 296.483 3.773 30 50 CHEA CCCCCCCCc1c(C)[nH]c(=S)[nH]c1=O 2861257 ABHQPVVOIAYLIM-UHFFFAOYSA-N 254.399 3.644 30 50 CHEA CC(C)(C)c1csc(N/N=C/c2ccc(O)cc2)n1 4672641 XHBLIFOARKINLT-OVCLIPMQSA-N 275.377 3.592 30 50 CHEA C=CCn1c(-c2ccc(C(C)C)cc2)n[nH]c1=S 2526667 PNTLJYXWEGOQAV-UHFFFAOYSA-N 259.378 3.917 30 50 CHEA in-vitro C=CCN(CC=C)C(=O)Nc1ccc(Cl)cc1 395088 VYCAHPBJVVVEBW-UHFFFAOYSA-N 250.729 3.546 30 50 CHEA Cc1ccc(CNc2oc(-c3ccco3)nc2C#N)cc1 1049972 ACBYJFCNROZCTO-UHFFFAOYSA-N 279.299 3.727 30 50 CHEA C=CCN(Cc1ccccc1C)C(=O)CCc1cccnc1 55270768 ZBVCMGAXDZUXNY-UHFFFAOYSA-N 294.398 3.537 30 50 CHEA Oc1ccccc1N=Cc1nc(-c2ccccc2)oc1O 252679161 IRPCEGJWSOWIST-UHFFFAOYSA-N 280.283 3.503 30 50 CHEA N#Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1 65349674 AFHPJWJSDUYNJK-UHFFFAOYSA-N 257.676 3.577 30 50 CHEA in-vitro CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccccc1 292471 BCOSVNLOERSBOV-UHFFFAOYSA-N 298.367 3.768 30 50 CHEA C[C@H](C(=O)c1ccccc1)[n+]1cccc2ccccc21 3132800 UZFCIWXGKWGKRK-CQSZACIVSA-N 262.332 3.571 30 50 CHEA C=CCN(CC=C)CCOc1cccc2ccccc12 20118423 ZHILCVPERMUCCT-UHFFFAOYSA-N 267.372 3.893 30 50 CHEA COc1ccc(Cl)cc1Nc1nc(C)cc(C)c1C#N 508320 UERXHBKIIIBYQM-UHFFFAOYSA-N 287.750 3.976 30 50 CHEA C[C@@]1(c2ccccc2)OC(=O)[C@H](C#N)C12CCCCC2 289524 IBWRSXPLRFQYDT-HOCLYGCPSA-N 269.344 3.549 30 50 CHEA CCc1nnc(C)cc1/C(O)=N/[C@@H]1C[C@@H]1C1CCCCC1 329520191 OHVNFWRISCOETJ-CZUORRHYSA-N 287.407 3.621 30 50 CHEA Fc1c(F)c(C(F)(F)F)c(F)c(F)c1S 2556904 BXMOMKVOHOSVJH-UHFFFAOYSA-N 250.138 3.551 30 50 CHEA in-vitro CC[C@@H]1CN(C(=O)C[C@@H](C)C#N)CC[C@@H]1c1ccccc1 253404792 RWNRWUWUFCPFFM-INMHGKMJSA-N 284.403 3.578 30 50 CHEA Cc1ccsc1[C@H]1CC(=O)OC2=C1C(=O)CC(C)(C)C2 1422977 HOMDTHLAZPJLIY-JTQLQIEISA-N 290.384 3.730 30 50 CHEA C=C(C)C[C@H](C)C(=O)NCc1cccc(-c2cnco2)c1 585127283 WBIDJUOQXNDFNH-ZDUSSCGKSA-N 284.359 3.560 30 50 CHEA N#CCc1ccc(C(F)(F)F)cc1Br 2243212 RYUZTTSDBHOIAF-UHFFFAOYSA-N 264.044 3.534 30 50 CHEA biogenic,in-vitro C=CCN(CC)CCNc1cccc2ccccc12 71771269 VTLBNXFJKWWHLZ-UHFFFAOYSA-N 254.377 3.760 30 50 CHEA CCc1ccc(C(=O)/C=C/Nc2ccc(C(=O)O)cc2)cc1 465514 VIDOTUHMAPQVEY-VAWYXSNFSA-N 295.338 3.756 30 50 CHEA CC(=O)/C(=C\c1ccccc1)C(=O)c1ccccc1 5283353 HBHTVGRYGXGEFG-FOWTUZBSSA-N 250.297 3.542 30 50 CHEA Cc1ccc(-c2nc(C#N)c(NNc3ccccc3)o2)cc1 1857800152 YORKMHCRANTNBJ-UHFFFAOYSA-N 290.326 3.961 30 50 CHEA C=C(Cl)COc1cc(C)cc2oc(=O)c3c(c12)CCC3 2980456 PJMKYZGMBWBIST-UHFFFAOYSA-N 290.746 3.721 30 50 CHEA CCCSC1=N/C(=C\c2cccc(OC)c2)C(=O)S1 4906123 AUNIRNJNTYBOTB-XFXZXTDPSA-N 293.413 3.809 30 50 CHEA CC1(C)OB(c2ccc3c(c2)oc2ccccc23)OC1(C)C 201405855 IQFGNOVULCLFPH-UHFFFAOYSA-N 294.159 3.885 30 50 CHEA C=CCn1c(-c2cc3ccccc3cc2O)n[nH]c1=S 5685798 HIPWOSXSDRYMFG-UHFFFAOYSA-N 283.356 3.652 30 50 CHEA CCCCN/C=C1\Sc2ccc(OCC)cc2C1=O 100177433 VWIHKZIDWNTGEL-UVTDQMKNSA-N 277.389 3.605 30 50 CHEA N#Cc1ccc(Oc2ccccc2CN2CCCCC2)nc1 67965339 DANWAWWWSZTRAL-UHFFFAOYSA-N 293.370 3.731 30 50 CHEA OC(=Nc1c[nH]nc1-c1ccccn1)[C@H]1CC12CCCC2 329171525 KEKWAILVTVTANC-LLVKDONJSA-N 282.347 3.640 30 50 CHEA C=CCOc1cccc(NC(=O)[C@H](C)Oc2ccccc2)c1 12137965 MDHJZQLTOYATIK-AWEZNQCLSA-N 297.354 3.657 30 50 CHEA Cc1ccc(CS[C@@H]2COC(C)(C)C2)cc1C#N 600569138 LEZGOECHUMMRST-AWEZNQCLSA-N 261.390 3.667 30 50 CHEA C=CCOc1ccc(CNCc2ccccc2)cc1OC 2861503 LZMSBVHSGOKKED-UHFFFAOYSA-N 283.371 3.550 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1OC 4954154 MBFUXAKECSBERE-CSKARUKUSA-N 282.339 3.908 30 50 CHEA Cc1cc[n+](CC(=O)c2ccc(Cl)cc2)c2ccccc12 6189429 OEASAZVLCFRJMO-UHFFFAOYSA-N 296.777 3.972 30 50 CHEA C=C/C(O)=N/[C@@H](c1ccncc1)c1cc(F)ccc1F 328598992 PQAJBMPEIUMGJF-HNNXBMFYSA-N 274.270 3.592 30 50 CHEA Cc1ccc(O)c(/N=C/C=N/c2cc(C)ccc2O)c1 3091528 OCAJUDPANDEMCR-ZEELXFFVSA-N 268.316 3.819 30 50 CHEA C=CCOc1ccccc1NC(=O)c1ccccc1 9815058 VMAVRRZOKHDNRE-UHFFFAOYSA-N 253.301 3.504 30 50 CHEA CC1(C)C[C@@]1(C#N)NC(=O)c1ccc(C2CCCC2)cc1 330146486 HZIVRBJLUUZDNB-SFHVURJKSA-N 282.387 3.766 30 50 CHEA O=[N+]([O-])c1ccccc1N/N=C/c1c[nH]c2ccccc12 4119153 JZUFKEQJFQIJPR-LICLKQGHSA-N 280.287 3.522 30 50 CHEA O=Cc1c(F)cccc1OC(C(F)(F)F)C(F)(F)F 169725278 DXUIVPNAJIFSDN-UHFFFAOYSA-N 290.134 3.510 30 50 CHEA C=Cc1cccc(-c2cc(-c3ccccn3)nc(N)c2C#N)c1 67769662 CLGSOJNTLIDQSQ-UHFFFAOYSA-N 298.349 3.907 30 50 CHEA COc1cccc(N/C=C/C(=O)c2cccc(OC)c2)c1 409183837 TWQPYGYFGXLEKG-MDZDMXLPSA-N 283.327 3.512 30 50 CHEA N#Cc1ccccc1CSc1nc2ccccc2o1 187881 IASSJIWEQNYOPQ-UHFFFAOYSA-N 266.325 3.992 30 50 CHEA C=CCN(CC=C)CCOc1cccc(Br)c1 20272337 VCJZAABNEONELF-UHFFFAOYSA-N 296.208 3.502 30 50 CHEA COc1ccc(OC)c(/C=C/C(=O)c2ccc(F)cc2)c1 5072993 WNEXAQQSIRHLFE-WEVVVXLNSA-N 286.302 3.739 30 50 CHEA Cc1ccc(/C=N/Nc2nc(C(C)(C)C)cs2)o1 4590901 ZQIPGMMXNTXGPR-VGOFMYFVSA-N 263.366 3.788 30 50 CHEA Clc1ccc(OCC#CCN2CCCCCC2)cc1 2862492 GQFYCCCQLRQDHX-UHFFFAOYSA-N 277.795 3.598 30 50 CHEA Cc1cccc2c(N[C@@H](C)c3ccc(C#N)cc3)ncnc12 170673418 KUZCTPMLFHXKFE-ZDUSSCGKSA-N 288.354 3.983 30 50 CHEA CN(C)c1ccc(/C=C/C(=O)c2cccs2)cc1 4192048 KMSYVLGJQGXZJB-JXMROGBWSA-N 257.358 3.710 30 50 CHEA Cc1ccc(/C=N/OC(=O)Nc2ccccc2)c(C)c1 2532680 BBBPDSHRRQFXQD-GZTJUZNOSA-N 268.316 3.886 30 50 CHEA N#Cc1ccc(-c2ccc(Br)cc2)cc1 1260496 BHVHKOVPWZKVCC-UHFFFAOYSA-N 258.118 3.988 30 50 CHEA CN(CCCC#Cc1ccccc1)Cc1ccccc1 3091487 GMULQEBRBBEXKS-UHFFFAOYSA-N 263.384 3.950 30 50 CHEA Cc1ccc(/N=C/c2c(O)ccc3ccccc23)nc1 96576793 VIKWCECQLQVWHC-YBFXNURJSA-N 262.312 3.999 30 50 CHEA COc1cccc(N=CC=C2OC(C)(C)C(C)(C)O2)c1 263592007 NCLDADPWPBFRGN-UHFFFAOYSA-N 275.348 3.843 30 50 CHEA Cc1cccnc1CNc1c(Cl)cccc1C#N 301448061 ZZSNQSKRFSCJJS-UHFFFAOYSA-N 257.724 3.527 30 50 CHEA C=CCn1c(NCc2ccc(OC)cc2)nc2ccccc21 617076 SWIVYQUTPQGRRH-UHFFFAOYSA-N 293.370 3.843 30 50 CHEA C=CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 2122424 HXHOFRIRBKTQLS-UHFFFAOYSA-N 290.318 3.714 30 50 CHEA CCCCCCC[C@@H]1C[C@H](NC(C)=O)C[C@H](CC)O1 102345410 SCQZCDJIBDNFBX-OWCLPIDISA-N 269.429 3.809 30 50 CHEA C/N=C(/S)NCCC(c1ccccc1)c1ccccc1 8683645 CBKCHNQBRGLBHJ-UHFFFAOYSA-N 284.428 3.714 30 50 CHEA CCOc1cccc(-c2nc3cc(C#N)ccc3[nH]2)c1 55153669 JRKUVBULGHDYEQ-UHFFFAOYSA-N 263.300 3.500 30 50 CHEA FC(F)(F)[C@](F)(Cl)[C@@](F)(Cl)C(F)(F)F 44430497 LXANZHXWGZWFAC-LWMBPPNESA-N 270.934 3.920 30 50 CHEA in-vitro CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccccc1C 3121158 CMOJHDQJJPIVEC-MNDPQUGUSA-N 297.354 3.619 30 50 CHEA COc1ccc([N+](=O)[O-])c(/C=N/c2ccc(C)cc2)c1 4099961 JUVICXAFTJVTMX-MHWRWJLKSA-N 270.288 3.662 30 50 CHEA COc1ccc(N/C=C\C(=O)c2ccc(C)cc2)cc1OC 100775312 GULHGOXCEHVUAJ-KHPPLWFESA-N 297.354 3.821 30 50 CHEA CC(C)(C#N)C(=O)N1Cc2ccccc2-c2ccccc21 603965207 QPMIVUBOTXJDBU-UHFFFAOYSA-N 276.339 3.750 30 50 CHEA N#CCCCOc1cccnc1NCc1cccc(F)c1 162243425 KLXQOSJUIJGMHY-UHFFFAOYSA-N 285.322 3.515 30 50 CHEA Cc1cccc([C@@H](C)n2ccnc2-c2cccc(C#N)c2)n1 1875242962 JUBAVKUVWWSFNY-CQSZACIVSA-N 288.354 3.735 30 50 CHEA FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS 95697022 GQJXVHYUQPXZOL-UHFFFAOYSA-N 280.155 3.775 30 50 CHEA CC(C)(C)OC(=O)n1c(Cl)cc2ccc(C#N)cc21 261493576 DYKOBMHBAPVRAC-UHFFFAOYSA-N 276.723 3.950 30 50 CHEA CC[C@@H](C(=O)Nc1cccc(C#N)c1)c1ccccc1 311916 GTMGHVKPPOTNTO-MRXNPFEDSA-N 264.328 3.691 30 50 CHEA COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2)cc1 4567353 GHKNYIKKEJMSCR-IWGRKNQJSA-N 296.370 3.937 30 50 CHEA C/C(=C\B1OC(C)(C)C(C)(C)O1)c1ccc([N+](=O)[O-])cc1 1772717148 AQIQPERHGDRPRE-ZHACJKMWSA-N 289.140 3.630 30 50 CHEA CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 258961 PZBUHIAOLWZTLU-SNVBAGLBSA-N 276.405 3.729 30 50 CHEA Cn1cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cn1 6828153 JMXRMWRFEBGTEU-HWKANZROSA-N 281.142 3.623 30 50 CHEA CC1(C)C[C@H]2C[C@@](C)(CN2/C=C2\CCCCC2=O)C1 261170652 SXBNAILUCUXUFL-VWCPWKCOSA-N 261.409 3.914 30 50 CHEA C=CCN[C@@H]1CCOc2ccc(-c3ccc(OC)cc3)cc21 299803864 IGGAPNXEMCEJAK-GOSISDBHSA-N 295.382 3.961 30 50 CHEA N#Cc1ccc(-c2cccc(C(=O)O)c2)cc1Cl 85476854 MUZFISYMSYFCBF-UHFFFAOYSA-N 257.676 3.577 30 50 CHEA in-vitro Cc1ccc(C(C)C)c(OCC#CCN2CCCC2)c1 2862745 MUXQASRHAGSCQG-UHFFFAOYSA-N 271.404 3.596 30 50 CHEA Cc1ccoc1/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1 328616034 ZPXKZIHHNDQCNA-GDBMZVCRSA-N 285.343 3.670 30 50 CHEA C(=N\[C@H](/N=C/c1ccco1)c1ccco1)\c1ccco1 245325198 CYGDSXFTXXFMNI-UVAHLPAUSA-N 268.272 3.702 30 50 CHEA C=CCc1cc(C(=O)Nc2ccccc2C)ccc1OC 14401412 DQCJQHCBCMVHIS-UHFFFAOYSA-N 281.355 3.984 30 50 CHEA N#Cc1c(N)nc2c(c1-c1ccccc1Cl)CCCC2 19608438 FOLRDBGNOAVIGJ-UHFFFAOYSA-N 283.762 3.735 30 50 CHEA CC1(C)OB(c2ccc(C3CC3)cc2Cl)OC1(C)C 203614961 UXEHFDWGVNVVMN-UHFFFAOYSA-N 278.588 3.517 30 50 CHEA C[C@H](Nc1nc2c(cc1C#N)CCCC2)c1cncc(F)c1 589591195 VRKVGPFZRXRVHP-NSHDSACASA-N 296.349 3.539 30 50 CHEA C#C[C@@](O)(c1ccc(OCCC)c(Cl)c1)C(C)(C)C 2167688 YERNUDHWPHTCGA-MRXNPFEDSA-N 280.795 3.996 30 50 CHEA C=CCn1c(S)nnc1CC12CC3CC(CC(C3)C1)C2 17022290 KTTHSBRNIUQNBI-UHFFFAOYSA-N 289.448 3.512 30 50 CHEA N#CCC(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CCC1 375919941 BGAGXMXPNZUEJB-CQSZACIVSA-N 296.292 3.576 30 50 CHEA C=CCc1ccccc1OCCCCN(CC)CC 3001039 QRUHFSRRHSHKJN-UHFFFAOYSA-N 261.409 3.916 30 50 CHEA N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(F)cc1 4325147 DUPDPCSNQHJOJY-UHFFFAOYSA-N 297.333 3.773 30 50 CHEA Cc1c(Cl)cc(C(=O)N2CCC[C@H](C#N)C2)cc1Cl 91593871 DJKAJTSAUMXVFM-SNVBAGLBSA-N 297.185 3.678 30 50 CHEA CCn1ccc2ccc(CN3CCC[C@](C)(C#N)C3)cc21 670455082 AERWXCSVECNKHM-GOSISDBHSA-N 281.403 3.787 30 50 CHEA COc1ccc(/C=N/Nc2nc(C(C)(C)C)cs2)cc1 5068593 LVCJMNBJEPSJHS-CXUHLZMHSA-N 289.404 3.895 30 50 CHEA COCc1csc(CN[C@H](C)c2cccc(C#N)c2)c1 594728367 NHUJYVPPIKNYBN-GFCCVEGCSA-N 286.400 3.617 30 50 CHEA C=CCn1cnc2sc(C)c(-c3ccc(C)cc3)c2c1=O 1942806 XVTHTIRLBUGJPY-UHFFFAOYSA-N 296.395 3.928 30 50 CHEA O=C1/C(=C\c2cccc(Cl)c2Cl)N2CCC1CC2 32540523 FDHVPIOJIPGSCQ-XYOKQWHBSA-N 282.170 3.629 30 50 CHEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cccc2cccnc12 1615697322 GPFIYSKXBSYTKG-HOCLYGCPSA-N 292.382 3.970 30 50 CHEA C=CCOc1ccc(CNCc2ccco2)cc1OCC 5019466 INWVAECVKFKCOG-UHFFFAOYSA-N 287.359 3.533 30 50 CHEA O=[N+]([O-])c1ccc(S/N=C/c2ccccc2)cc1 4831620 MCPZKFPUXRBOLJ-GXDHUFHOSA-N 258.302 3.721 30 50 CHEA O/C(=N/CC1(C2CC2)CC1)c1coc(C2CCCC2)n1 328787413 JPCWVZOXYDIYJF-UHFFFAOYSA-N 274.364 3.827 30 50 CHEA CCC(CC)n1ccc2c(C(=O)O)cc(C#N)cc21 214490134 SJIITLKWSFNRKV-UHFFFAOYSA-N 256.305 3.572 30 50 CHEA CC(C)(C)[S@@](=O)/N=C/c1cc(Cl)cc(Cl)c1 252497104 PZEXDKSDXMGGPK-SNQWNFELSA-N 278.204 3.875 30 50 CHEA C=CCOc1cccc(NC(=O)c2cccc(OCC)c2)c1 12137933 DIXXDCZEWSDVCA-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA CCC(C)(C)[C@H]1CCc2c(sc(NC=O)c2C#N)C1 575965 GAIFBJOQQVTTNQ-JTQLQIEISA-N 276.405 3.729 30 50 CHEA Oc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F 2516819 RWEQEWKAJFTONV-UHFFFAOYSA-N 270.103 3.519 30 50 CHEA C=CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1C 2982790 WZTQOLYHCVLEKX-UHFFFAOYSA-N 284.233 3.685 30 50 CHEA CC(C)=NOC(=O)Nc1cccc(Cl)c1Cl 4583119 TYBCNNOQGIIQPO-UHFFFAOYSA-N 261.108 3.938 30 50 CHEA Cc1cccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1 6789117 PCONLMYHNZJABA-FNORWQNLSA-N 280.323 3.662 30 50 CHEA O=S(=O)(/N=C\C1CCCCC1)c1ccc(Cl)cc1 252550362 SLSJNGYLOMBFGX-GDNBJRDFSA-N 285.796 3.680 30 50 CHEA COc1cc(SC)ccc1NC(=O)c1cccc(C#N)c1 192713431 BJGYWPRTNBXTKY-UHFFFAOYSA-N 298.367 3.541 30 50 CHEA CCN(Cc1ccncc1)/C(S)=N/c1ccccc1 13519985 NNPJGVWZZYRALN-UHFFFAOYSA-N 271.389 3.521 30 50 CHEA C[C@H]1CCC[C@H](C)N1/N=C/c1ccc(Cl)cc1 3004484 IYADXABJUNSORD-ATARQRRYSA-N 250.773 3.937 30 50 CHEA CCCCCCCN[C@@H](C(=O)OCC)c1ccccc1 97973040 GLZBSKBPLZDKSN-MRXNPFEDSA-N 277.408 3.851 30 50 CHEA COc1cccc(/C=C/C(=O)c2cccs2)c1OC 4010549 IEAIVTMCGXHWPX-CMDGGOBGSA-N 274.341 3.661 30 50 CHEA CCc1ccc(/C(C)=N/Nc2cc(Cl)nc(C)n2)cc1 4947075 ZLGNLGBRUHUQRA-VXLYETTFSA-N 288.782 3.837 30 50 CHEA CCCCCCCCCC(=O)O[C@@H]1CCC[C@@H](O)C1 101455795 QHRSZDRHNWFDMH-HUUCEWRRSA-N 270.413 3.974 30 50 CHEA Cc1ccc(Cl)cc1C(=O)NC1(C#N)CCCCC1 228453371 WLYGLWXCRBQBGJ-UHFFFAOYSA-N 276.767 3.605 30 50 CHEA N#C[C@@H]1CCCN(Cc2cnc(-c3ccccc3)s2)C1 97578582 LEWKEKPRGREALH-ZDUSSCGKSA-N 283.400 3.546 30 50 CHEA CC(=O)C1=Cc2ccc(-c3ccccc3)cc2OC1 675063945 UQWQYEPUZXOUKN-UHFFFAOYSA-N 250.297 3.718 30 50 CHEA C[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 15919470 MKDXFVQSWSAIDD-SZBICHCISA-N 280.371 3.929 30 50 CHEA O=C(C[n+]1cccc2ccccc21)c1ccc(Cl)cc1 1665262 ZGGGZCFZVJKSBH-UHFFFAOYSA-N 282.750 3.664 30 50 CHEA CCC(C)(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 200110464 HEMIIZDXMGUJFE-UHFFFAOYSA-N 274.213 3.673 30 50 CHEA Cc1nsc(NC(=O)C[C@@H]2CCCC(C)(C)C2)c1C#N 408470476 WDWJZYJTLCNFEH-NSHDSACASA-N 291.420 3.868 30 50 CHEA C=C(C)COc1cccc(N=S2(=O)CCCC2)c1 585123046 RRAZYHWDKZOMCE-UHFFFAOYSA-N 265.378 3.535 30 50 CHEA Cc1ccc(Nc2ccc(C#N)cc2[N+](=O)[O-])cc1 4046779 SWAXRQQZZKCQPL-UHFFFAOYSA-N 253.261 3.519 30 50 CHEA O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 4276765 ZBBRTLSRNUZSTP-JXMROGBWSA-N 271.247 3.630 30 50 CHEA CC1(C)CC(=O)C=C(Nc2ccc(F)cc2F)C1 127964 XHITZSIFDPYHCU-UHFFFAOYSA-N 251.276 3.650 30 50 CHEA O=C(/C=C/c1cccc(F)c1)c1ccc([N+](=O)[O-])cc1 5128190 GJELHMVLECRVNP-RUDMXATFSA-N 271.247 3.630 30 50 CHEA CCCc1noc2c1/C(=N\O)C[C@H](C[C@@H](C)SCC)C2 13154761 WVAQCLFHSSAAFE-SFZWNRONSA-N 296.436 3.900 30 50 CHEA CCC[C@H]1CCc2c(sc(NC(=O)OC)c2C#N)C1 1053682 RXKNDHBGJWKOGN-VIFPVBQESA-N 278.377 3.703 30 50 CHEA CCOc1cc(C#N)ccc1OCc1ccc(F)cc1 4837926 ACQGDLCXVYRQGD-UHFFFAOYSA-N 271.291 3.675 30 50 CHEA C#CCOc1ccc(C(=O)Nc2ccccc2Cl)cc1 6746513 BJLZHCMERFSSFI-UHFFFAOYSA-N 285.730 3.604 30 50 CHEA O=C1ON=C(c2ccccc2)/C1=C/C=C/c1ccccc1 15685571 CBJRQTXYKQLWTN-SBFJKYRKSA-N 275.307 3.587 30 50 CHEA CN(C)CC[C@@](C#N)(Cc1ccccc1)c1ccccc1 394145 ILTLPNDKHJXRGX-IBGZPJMESA-N 278.399 3.642 30 50 CHEA O=C1C(=CNc2ccc3c(c2)CCC3)C(=O)c2ccccc21 435216 JFRCCNVTQQINOI-UHFFFAOYSA-N 289.334 3.550 30 50 CHEA Cc1cn(-c2ccccc2)nc1NCc1cccc(C#N)c1 150941715 YIHKPUNXNGVHBI-UHFFFAOYSA-N 288.354 3.665 30 50 CHEA CCc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1 19732853 ACSDVSFFDGGFJO-UHFFFAOYSA-N 283.400 3.705 30 50 CHEA O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccco1 4829478 UXJLOSSHOIAQMT-ZZXKWVIFSA-N 277.663 3.737 30 50 CHEA C=C1N(N(C)C)c2ccccc2[C@@]1(C)c1ccccc1 71771458 NCQKSGYPURVUKW-GOSISDBHSA-N 264.372 3.803 30 50 CHEA C=CCN(CC[C@@H](C)SC)Cc1cccc(OC)c1 63871773 NTRYOAULNDIGDC-CQSZACIVSA-N 279.449 3.825 30 50 CHEA COc1ccc(C(=O)/C=C/c2cccs2)cc1OC 4290093 OTDMQXNDRHCXPL-VOTSOKGWSA-N 274.341 3.661 30 50 CHEA CC[C@@](C#N)(C(=O)OC(C)(C)C)[C@@H](C#N)c1ccccc1 44124999 KAZDJNYCKOQIBU-YOEHRIQHSA-N 284.359 3.555 30 50 CHEA CSc1ccc(/C=C/C(=O)c2cccc(N)c2)cc1 4181506 MGWUMZFAYGKELJ-JXMROGBWSA-N 269.369 3.887 30 50 CHEA O=[N+]([O-])c1ccccc1/C=N/c1cccc(Cl)c1 2171568 XYUWLQMJJKCQHT-OQLLNIDSSA-N 260.680 3.999 30 50 CHEA S=C(N/N=C/C=C/c1ccccc1)Nc1ccccc1 3633213 VUSJWJPMCCHPMX-UVZCHINQSA-N 281.384 3.672 30 50 CHEA Clc1nnc(NN=C2CCCC2)c2ccccc12 1306674 ZWHQQFNVFAAUNN-UHFFFAOYSA-N 260.728 3.625 30 50 CHEA C=C(C)CN(CC)C1CCN(CCc2ccccc2)CC1 2499119 FDGHTYFBOUOEGS-UHFFFAOYSA-N 286.463 3.592 30 50 CHEA C=CCN(CC=C)C(=O)Nc1ccc(Br)cc1 396601 ULAYXZDXIFGMQM-UHFFFAOYSA-N 295.180 3.655 30 50 CHEA Cc1c(C#N)c(=NC[C@]23CCCC[C@H]2C3)[nH]c2ccccc12 1875337028 NKZUUVNOJIULSJ-IFXJQAMLSA-N 291.398 3.829 30 50 CHEA C=CCOc1c(Cl)cc(CNC2CCCC2)cc1OC 2861086 QDOVVRLAPUYDJX-UHFFFAOYSA-N 295.810 3.946 30 50 CHEA CC1(C)OB(c2cc(C3CCCCC3)co2)OC1(C)C 198094039 BVIRFOZNBUFRBT-UHFFFAOYSA-N 276.185 3.627 30 50 CHEA C=CCN(Cc1ccccc1C)C(=O)[C@@H](C)n1cccc1 952873095 VCAGUSSAQKWGCM-MRXNPFEDSA-N 282.387 3.572 30 50 CHEA COc1ccc(-c2nc3c(cc2C#N)CCCC3)cc1 1239484795 ZAXORSCODRKLBP-UHFFFAOYSA-N 264.328 3.508 30 50 CHEA Cc1ccc(C(=O)/C=C/Nc2ccccc2F)cc1 449412 DIWVNSNZPLUXBZ-ZHACJKMWSA-N 255.292 3.943 30 50 CHEA CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(O)C1 4009952 JKWMXQKWKISRFA-UHFFFAOYSA-N 275.373 3.627 30 50 CHEA C=CCN(CC=C)C(=O)Nc1ccc(Cl)cc1C 395225 SKMCTYHKZASIGT-UHFFFAOYSA-N 264.756 3.854 30 50 CHEA C=C(C)[C@H]1CC=C(CN(C)C[C@@H](O)c2ccccc2)CC1 8553364 XNHMFURBSNSIDA-PKOBYXMFSA-N 285.431 3.954 30 50 CHEA C[C@H](C(=O)c1ccccc1)[n+]1ccc2ccccc2c1 1955963 BZKAKNGRBZIOKA-CQSZACIVSA-N 262.332 3.571 30 50 CHEA COc1cccc(C(=O)C[C@@H](C#N)c2ccc(F)cc2)c1 1397589 MQOVNIPNHHLRQI-AWEZNQCLSA-N 283.302 3.714 30 50 CHEA C#Cc1cncc(C(=O)N[C@@H](CC(C)C)c2ccccc2)c1 253417802 MOEIZUJLAMUVLH-SFHVURJKSA-N 292.382 3.580 30 50 CHEA O=[N+]([O-])c1cc(/N=C/c2ccc(O)cc2)ccc1Cl 497876 SYSVLHZZVIXEIY-OVCLIPMQSA-N 276.679 3.704 30 50 CHEA O=C(/C=C/c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 4113900 NANZDXIFHBIVTM-RMKNXTFCSA-N 271.247 3.630 30 50 CHEA Cc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1 4231446 UYKUKIBYZVBZSB-GZTJUZNOSA-N 283.400 3.624 30 50 CHEA CC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C 169747090 KHVVNJIGKHWRRS-UHFFFAOYSA-N 286.102 3.879 30 50 CHEA C=C(CN[C@H](c1ccccc1)C1CCCCC1)C(=O)O 2325851985 OVBHCBKULKMUBX-MRXNPFEDSA-N 273.376 3.538 30 50 CHEA CN(C)/C=C1\C(=O)c2c(F)cccc2[C@@H]1c1ccccc1 1396648 KNDUVQUJNYWREQ-QBOMHBFWSA-N 281.330 3.599 30 50 CHEA C=CCC(F)(F)/C(O)=N/[C@@H]1CC(C)(C)OC1(C)C 328591042 AEXBECZPZYHOGR-SECBINFHSA-N 261.312 3.500 30 50 CHEA C=C1C[C@@H]2CC[C@H](C1)N2C(=O)OCc1ccccc1 95495843 GCXQMBRAJZBHMG-GASCZTMLSA-N 257.333 3.506 30 50 CHEA Cc1cccc(C)c1/N=C/c1ccccc1[N+](=O)[O-] 2171591 HMLXFXNXZZMTLP-MHWRWJLKSA-N 254.289 3.962 30 50 CHEA C#CCCC1(CCC(=O)N2c3ccccc3CC[C@@H]2C)N=N1 952882122 LWOANPGBWSVISE-AWEZNQCLSA-N 295.386 3.710 30 50 CHEA CSc1nc2c(c(-c3ccc(O)cc3)c1C#N)CCC2 608581 XQWFJBBYHLPXSH-UHFFFAOYSA-N 282.368 3.536 30 50 CHEA N#Cc1ccc(C(=O)c2ccccc2Br)cc1 2567530 QDUFXCOYFONVNX-UHFFFAOYSA-N 286.128 3.552 30 50 CHEA C=CC[C@H]1CC=C(C(O)(CC=C)CC=C)[C@H](CC=C)N1 22342764 NHVGMJAPHVATPM-RDJZCZTQSA-N 273.420 3.679 30 50 CHEA C=CCC1(CC=C)CCCN1C(=O)c1cccc(C#N)c1 67975594 DHNRMIAGOHWRAU-UHFFFAOYSA-N 280.371 3.685 30 50 CHEA C=C(C)C[C@H](C)C(=O)N1CC2(CCC2)[C@H]1c1cccnc1 585126906 KXGOYPJTOUKQEB-GOEBONIOSA-N 284.403 3.738 30 50 CHEA C=CCNC(=S)N(Cc1ccccc1)Cc1ccccc1 5600904 IPNYWESNDBXTQP-UHFFFAOYSA-N 296.439 3.749 30 50 CHEA CCOc1cc(/C=N/O)ccc1OCc1ccccc1F 100901028 JPHGKLHUCUXNGO-VCHYOVAHSA-N 289.306 3.612 30 50 CHEA Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc([N+](=O)[O-])s1 2842600 ONUBSTUQFRGGFR-NTUHNPAUSA-N 291.288 3.624 30 50 CHEA N#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1 2852787 UJOAPBQQLNMQAB-UHFFFAOYSA-N 274.663 3.912 30 50 CHEA CC[C@@H]1CCCCN1C(=O)C/C(C)=N/Nc1ccccc1 22014928 BSAJAYNEXDDGJU-WDMNMGCXSA-N 287.407 3.656 30 50 CHEA N#CCc1c(Cl)cc(OC(F)F)cc1Cl 263622936 CGRPZNUQKYQNCZ-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA C#C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C 12384168 XJYIHLZPVJZAOI-UKPHBRMFSA-N 256.345 3.717 30 50 CHEA biogenic CC(C)[C@H](c1ccccc1)S(=O)(=O)OCC(C)(C)C 2165414 WRIHAFNWLDGYKD-CQSZACIVSA-N 284.421 3.776 30 50 CHEA Cc1cc(N/C=C/C(=O)c2ccc(Cl)s2)no1 107150395 DNQIRRBOBMENJE-SNAWJCMRSA-N 268.725 3.506 30 50 CHEA C=CCN(Cc1cccc(OC)c1)C(=O)C[C@H]1C=CCC1 55383581 HYPCKOMSRGMBPK-HNNXBMFYSA-N 285.387 3.566 30 50 CHEA C=CCNCCOc1ccc(Cl)cc1C(C)(C)C 3002150 QDULCRXBLHSHIG-UHFFFAOYSA-N 267.800 3.792 30 50 CHEA C=CCOc1ccc(CNc2cccc([N+](=O)[O-])c2)cc1 4853232 VGAYVIZRICMXBY-UHFFFAOYSA-N 284.315 3.772 30 50 CHEA C=CCN(Cc1ccco1)Cc1c(C)cc(C)c(CO)c1C 55393391 PJPRITIBBVCTJB-UHFFFAOYSA-N 299.414 3.885 30 50 CHEA Cc1ccc(CC(=O)Nc2ccc(CC#N)cc2)cc1C 8126234 BTYDAUZBKGGTCG-UHFFFAOYSA-N 278.355 3.551 30 50 CHEA CC1(C)CC(=O)C(=CNC2CCCCCCC2)C(=O)C1 100444858 ICWYVYKMRQRNGP-UHFFFAOYSA-N 277.408 3.531 30 50 CHEA O/C(Cc1ccc(Cl)s1)=N/[C@@H]1CCN2CCC[C@@H]2C1 328589466 LQKZWNRIXLNBQN-GHMZBOCLSA-N 298.839 3.527 30 50 CHEA Cc1cc(C#N)c(-c2ccc([C@@H](C)N(C)C)cc2)nc1C 216227344 PFKRYZFEUXAUMC-CQSZACIVSA-N 279.387 3.860 30 50 CHEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)CCC[C@H]12 257345666 FQGSVKQDUSIVGQ-BVPSZOQCSA-N 288.431 3.879 30 50 CHEA Clc1cccc(Cl)c1/C=N\Nc1nccs1 5010198 JRVAKFFUGUGNMW-NSIKDUERSA-N 272.160 3.896 30 50 CHEA C[C@H]1C[C@@H]2[C@@H]([C@@H]3CCC(=O)CCCC[C@H]4O[C@]134)C2(C)C 216527054 WIYGIOGSRVGNNC-FCTVGVJYSA-N 276.420 3.976 30 50 CHEA COc1ccc(/C=C/C(=O)c2cc(C)ccc2O)cc1 4252602 SPPILPVAQGFXJM-UXBLZVDNSA-N 268.312 3.605 30 50 CHEA C=CCOc1ccccc1C(=O)NCCC1=CCCCC1 5830823 KTVFBVBMGMHPPM-UHFFFAOYSA-N 285.387 3.872 30 50 CHEA N#C[C@H](OC(=O)c1ccccc1)c1ccccc1Cl 390955 DKVVGPYKLNKJKH-AWEZNQCLSA-N 271.703 3.762 30 50 CHEA N#Cc1cnccc1Nc1cc(Cl)c(N)c(Cl)c1 225612971 CTNXKUWLUYQVNE-UHFFFAOYSA-N 279.130 3.586 30 50 CHEA CC[C@@](C)(C#N)c1nnc(-c2cc(-c3ccccc3)on2)o1 1327846061 ITIWKNPOIUCLOB-INIZCTEOSA-N 294.314 3.583 30 50 CHEA C=CCN(Cc1ccsc1)C(=O)[C@@H]1C[C@@H]1CCC 1506399216 LDNYLTGFALSVEH-UONOGXRCSA-N 263.406 3.699 30 50 CHEA CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1 5217246 QNVPXIXIIKJDKI-KPKJPENVSA-N 279.339 3.850 30 50 CHEA CN(Cc1ccccc1)[C@H](C#N)c1c[nH]c2ccccc12 19586513 PGHGKVHLHIBJIH-GOSISDBHSA-N 275.355 3.865 30 50 CHEA CC(C)(C)OC(=O)N1CCC(C#C[Si](C)(C)C)CC1 953090528 RQJZXFMIXGHQSW-UHFFFAOYSA-N 281.472 3.514 30 50 CHEA C=CCOc1ccccc1CNCc1ccc(F)cc1 2178168 ALKOERFPFFHHNB-UHFFFAOYSA-N 271.335 3.680 30 50 CHEA CO/N=C/CC(=O)c1ccc(-c2ccccc2)cc1 4051463 DJOXEDHUJJDYFH-SFQUDFHCSA-N 253.301 3.559 30 50 CHEA CCSc1ncc(/C=N/Nc2ccc(Cl)cc2)n1C 4002500 VXHDIPBISFRJKK-CXUHLZMHSA-N 294.811 3.632 30 50 CHEA C#CC[C@H](NCc1ccc(F)c(C#N)c1)c1ccccc1 239762589 CMHUWBXUKJQHPT-SFHVURJKSA-N 278.330 3.552 30 50 CHEA C=CCN(Cc1ccsc1)C(=O)[C@@H]1CC=CCC1 1506416933 YRWDHMGFXWFPRC-CQSZACIVSA-N 261.390 3.619 30 50 CHEA Cc1ccc(O)c(N/C=C/C(=O)c2ccc(F)cc2)c1 465248 FRUIJPNICDVKDH-CMDGGOBGSA-N 271.291 3.648 30 50 CHEA N#Cc1cc2cc(Br)ccc2nc1Cl 11985208 FFAIUVQNAJQHTR-UHFFFAOYSA-N 267.513 3.522 30 50 CHEA COc1ccc(OCCn2cc(C#N)c3ccccc32)cc1 555465 OUNPYFJGJWGXCF-UHFFFAOYSA-N 292.338 3.601 30 50 CHEA CCCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 2895766 LTSCQABZXHDWEH-UHFFFAOYSA-N 292.334 3.938 30 50 CHEA O=C1C=C(c2ccccc2)C(=O)C(Cl)=C1c1ccccc1 3051872 XQZWAFRYNGGCJE-UHFFFAOYSA-N 294.737 3.872 30 50 CHEA C[C@@H]1CCN(c2cc(C#N)ccn2)[C@H](c2ccco2)C1 283778655 PWUGYDBDZZXSPY-OCCSQVGLSA-N 267.332 3.524 30 50 CHEA C=CCN[C@H]1CCOc2ccc(-c3ccc(OC)cc3)cc21 299803865 IGGAPNXEMCEJAK-SFHVURJKSA-N 295.382 3.961 30 50 CHEA COc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2C#N)cc1 2167923 JCQIJDBMDWHUEC-GORDUTHDSA-N 280.283 3.645 30 50 CHEA C=CC(C)(C)[C@@H]1Nc2ccccc2[C@@H]1CCCCO 12381797 CFWDENGKAQIHGO-GOEBONIOSA-N 259.393 3.939 30 50 CHEA N#Cc1sc2ccccc2c1-c1cccc(O)c1CO 2325821352 HUTSHARPAKEIDQ-UHFFFAOYSA-N 281.336 3.638 30 50 CHEA Cc1ccc2c(c1)CC[C@@H](C(O)=Nc1onc(C)c1C)O2 330054012 RHKMKQHFMVJXBX-AWEZNQCLSA-N 286.331 3.582 30 50 CHEA CC(C)NC(=O)c1ccc(NCC(C)(C)CCC#N)cc1 170597437 GAVRSOCAJKAJIV-UHFFFAOYSA-N 287.407 3.567 30 50 CHEA N#Cc1cc2c(nc1SCc1ccccc1F)CCC2 51000 BINBNWBWZODGCC-UHFFFAOYSA-N 284.359 3.873 30 50 CHEA Cc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1C 233151 UYYSZZJJTJUJQT-UHFFFAOYSA-N 268.272 3.876 30 50 CHEA C=C/C(O)=N/C[C@@H]1CCCO[C@H]1c1ccc(C)cc1 328594403 IKLNYFKPDVAADE-HOCLYGCPSA-N 259.349 3.605 30 50 CHEA CCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO 64858887 RBEJCQPPFCKTRZ-GAEQQSHZSA-N 285.472 3.534 30 50 CHEA in-vitro CS/C(=N\c1ccc(O)cc1)Nc1ccc(O)cc1 96026740 HNRGGFSFDHSKTG-UHFFFAOYSA-N 274.345 3.560 30 50 CHEA CC(=NO)c1ccc2c(c1)c1cc(C(C)=NO)ccc1n2C 252467353 FLWJMRMCBRKRPD-UHFFFAOYSA-N 295.342 3.728 30 50 CHEA C=CCn1c(SCCCC)nnc1-c1ccc(O)cc1 16552391 DNECZYLGVLZSOD-UHFFFAOYSA-N 289.404 3.729 30 50 CHEA O=C(O)Cc1ccc(/N=C/c2ccc(Cl)cc2)cc1 2546383 WUEGUGCSLSGWGY-LICLKQGHSA-N 273.719 3.718 30 50 CHEA Cc1ccc(/C=C/C(=N\O)c2ccccc2O)cc1 6814241 JQXRWFJWDXBYPZ-FQBHYKLYSA-N 253.301 3.592 30 50 CHEA CC1=C(CC(=O)c2cccs2)C(=O)c2ccccc2C1=O 1383106 GVELRLRVXCMVJD-UHFFFAOYSA-N 296.347 3.717 30 50 CHEA CC(C)(C)/N=C/c1cc(Br)ccc1F 85476966 AABRAFAWSUADPO-VGOFMYFVSA-N 258.134 3.806 30 50 CHEA in-vitro C=C(C)CN1CCC(N[C@H]2CCCNc3ccccc32)CC1 170085052 WHNQVCSONDUJEF-IBGZPJMESA-N 299.462 3.564 30 50 CHEA CCCNc1nc(SC)nc(-c2ccccc2)c1C#N 5607384 SHESUSYPCGJKNJ-UHFFFAOYSA-N 284.388 3.559 30 50 CHEA CCCc1cc(Cl)n2c(nc3ccccc32)c1C#N 409561 HKGUTIVSXUFMKR-UHFFFAOYSA-N 269.735 3.965 30 50 CHEA Cc1ccc(C[C@H](C#N)Sc2ccc(Cl)nn2)cc1 225442552 MZFAQJHLMXJFKB-GFCCVEGCSA-N 289.791 3.665 30 50 CHEA C=CC[C@H]1CC=C[C@](CC=C)(C(O)(CC=C)CC=C)N1 5225277 AGDLMXLWDBLZLG-DLBZAZTESA-N 273.420 3.679 30 50 CHEA CCc1n[nH]c(=S)n1/N=C(\C)c1ccc2ccccc2c1 5686823 AANVEHKKJZAYGM-YBFXNURJSA-N 296.399 3.929 30 50 CHEA C/C(=C\C=C\c1ccccc1)C(=O)c1c(C)cc(C)[nH]c1=O 69802 JVXZVJMPYQDUGD-ZHSLHGDYSA-N 293.366 3.834 30 50 CHEA Cc1cc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1 4101102 NPXUFPFFHANGDL-UHFFFAOYSA-N 259.290 3.580 30 50 CHEA N#Cc1ccc([C@@H]2CCCC[C@@H]2O)cc1C(F)(F)F 40862602 MENRRRXHFQYXDW-AAEUAGOBSA-N 269.266 3.596 30 50 CHEA N#Cc1cnc(OCc2cccc(Cl)c2)c(Cl)c1 334163835 LHFFCIMYFWNVJG-UHFFFAOYSA-N 279.126 3.839 30 50 CHEA O=[N+]([O-])c1cccc(C=Nc2ccccc2Cl)c1 254594710 XCXWVLZKJOGFTE-UHFFFAOYSA-N 260.680 3.999 30 50 CHEA N#CCOc1ccccc1/C=C1/Sc2ccccc2C1=O 2766361 LWPQMDATJLNFRS-LFIBNONCSA-N 293.347 3.918 30 50 CHEA C(=N/OCc1ccccc1)\c1ccc2cnccc2c1 2325750032 UVNYWWARMYABCD-YBFXNURJSA-N 262.312 3.786 30 50 CHEA Cc1cc(C)c[n+]([C@H](C)C(=O)c2ccc(Cl)cc2)c1 3131054 VTOSVPCQVPYPIG-CYBMUJFWSA-N 274.771 3.688 30 50 CHEA COc1ccc2c3c(ccc2c1)C(=O)[C@](C)(C#N)CC3 3132351 RFJHBKVTFIOPAK-KRWDZBQOSA-N 265.312 3.507 30 50 CHEA COC(=O)Nc1ccc(/N=C/c2cccs2)cc1 100312120 IEPLOTOFZZSIRY-NTEUORMPSA-N 260.318 3.677 30 50 CHEA CC(C)(C)c1cc(/C(O)=N/CC(=O)O)cc(C(C)(C)C)c1 82067915 LYDDESPZWKSDRY-UHFFFAOYSA-N 291.391 3.671 30 50 CHEA C=CCN1C(=O)/C(=C/c2cc(C)ccc2C)SC1=S 13137404 UIJXUITYOGVXEW-LCYFTJDESA-N 289.425 3.691 30 50 CHEA COc1cccc(/C=C2/CCc3ccccc3C2=O)c1OC 17060164 ZOFLFTGJLVVSTA-OWBHPGMISA-N 294.350 3.916 30 50 CHEA C[C@H](Cc1ccccc1)N1CCC(=O)C2=C1CCCC2 208836 CQQFYRXUVKSYBX-CQSZACIVSA-N 269.388 3.721 30 50 CHEA N#C[C@@H](SC(=S)N1CCCC1)C1CCCCC1 115185851 WKEMLVAJENUBJV-GFCCVEGCSA-N 268.451 3.573 30 50 CHEA C/C(=N\N[C@H](C)Oc1ccccc1)c1ccc2c(c1)CCC2 43761337 KGBFLDSEDWJXMF-AUQXIXNCSA-N 294.398 3.914 30 50 CHEA N#Cc1cccc(Br)c1OCCC(F)(F)F 169725856 VFQOZFYQCOSZMV-UHFFFAOYSA-N 294.070 3.652 30 50 CHEA O=C(/C=C/c1ccccc1F)c1nc2ccccc2[nH]1 5314636 FVZXTGJIKWBOHR-MDZDMXLPSA-N 266.275 3.598 30 50 CHEA N#Cc1ccc(N(C(=O)c2ccccc2)c2ccccc2)nc1 71772022 XZMZVEBQGREVME-UHFFFAOYSA-N 299.333 3.932 30 50 CHEA N#CCc1c[nH]c2ccc(OCc3ccccc3)cc12 26956 ADPRFNVFBYHCJQ-UHFFFAOYSA-N 262.312 3.813 30 50 CHEA in-vitro C=CCNC(=O)[C@@H]1CC2c3ccccc3C1c1ccccc12 2500793 JFSZAPMLZVPJDQ-JLAWEPINSA-N 289.378 3.586 30 50 CHEA CCCCCCCCCC(=O)O[C@@H]1CCC[C@H](O)C1 101455788 QHRSZDRHNWFDMH-LSDHHAIUSA-N 270.413 3.974 30 50 CHEA Cc1oc(C)c(/C(O)=N/C[C@H]2CCO[C@@H]2C(C)(C)C)c1C 328611906 NCCOLOXPHHJEQX-HIFRSBDPSA-N 293.407 3.961 30 50 CHEA Cc1nc(C)c(/C(O)=N/[C@@H](c2cccs2)C2CC2)o1 329829537 DSMNHTCQUXLOOQ-GFCCVEGCSA-N 276.361 3.809 30 50 CHEA Cc1[nH]c2ccc(CNc3cc(C#N)ccn3)cc2c1C 71747198 SKMVTKOKGQCQEJ-UHFFFAOYSA-N 276.343 3.664 30 50 CHEA C[C@@H]1CCC2=C(C3(CC2)SCCS3)[C@]1(C)C=O 45071870 GKTSPAHUOPQXLZ-ZWNOBZJWSA-N 268.447 3.888 30 50 CHEA COc1cccc(N/C=C/C(=O)c2cccs2)c1 1120185 CLLFZZRGTOZKCV-BQYQJAHWSA-N 259.330 3.565 30 50 CHEA C=CCOc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1 4842618 RFIQVEHWZVKXQY-UHFFFAOYSA-N 295.338 3.706 30 50 CHEA Cc1[nH]c2ccc(C(=O)NC3(C#N)CCCCC3)cc2c1C 407981478 ACWCNOGNVYSOHK-UHFFFAOYSA-N 295.386 3.741 30 50 CHEA CC(=O)C1=Cc2ccc(OCc3ccccc3)cc2OC1 202923063 NYOILBSVNPGFPX-UHFFFAOYSA-N 280.323 3.630 30 50 CHEA C=CCn1c([C@@H](C)Oc2ccc(CC)cc2)n[nH]c1=S 6489944 SISVWVRKVKLMOC-LLVKDONJSA-N 289.404 3.829 30 50 CHEA in-vitro Cc1c(C#N)cccc1-c1ccc([N+](=O)[O-])c(F)c1 1875339859 AQNKFULINXLAAC-UHFFFAOYSA-N 256.236 3.581 30 50 CHEA C[C@H]1CCCC[C@H]1NCC#CCOc1ccc(Cl)cc1 2862975 PBLXFXOUOKWVPF-WMLDXEAASA-N 291.822 3.891 30 50 CHEA N#CC(C#N)[C@H](CC(=O)c1cccs1)c1ccccc1 3898596 YNOJQWPBNUHADO-CQSZACIVSA-N 280.352 3.768 30 50 CHEA Cc1csc(N/N=C/c2ccccc2Br)n1 3958951 MZSWGPMYUNPSMP-AWNIVKPZSA-N 296.193 3.660 30 50 CHEA CC[C@H](C)Oc1c(Br)cc(C#N)cc1OC 4808031 JHTRXSCVQQZJNG-QMMMGPOBSA-N 284.153 3.507 30 50 CHEA C=CCOc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 8497568 RLMJWNBATOYIQX-UHFFFAOYSA-N 292.338 3.570 30 50 CHEA CC(C)Oc1ccccc1C(=O)Nc1ccc(CC#N)cc1 65362586 PGCMQLXQNLFOQJ-UHFFFAOYSA-N 294.354 3.792 30 50 CHEA Cn1cccc1[C@@H](C#N)c1ncc(C(F)(F)F)cc1Cl 1385463 JTNPPBPABKEVAW-SECBINFHSA-N 299.683 3.748 30 50 CHEA CCC(C#N)(CC)c1nc(-c2ccc(C(F)F)nc2)no1 599169694 XOQVGRHINDACPI-UHFFFAOYSA-N 292.289 3.651 30 50 CHEA OC(=Nc1nc(C2CCC2)n[nH]1)c1ccc2c(c1)CCC=C2 329113044 RREVCHFOJXGRGG-UHFFFAOYSA-N 294.358 3.668 30 50 CHEA COc1ccc(C(=O)/C=C/c2cccc(OC)c2)cc1 5068605 AQAKRWFRWHZVCZ-IZZDOVSWSA-N 268.312 3.600 30 50 CHEA O=C1OC(c2ccccc2)=C/C1=N/Nc1ccc(Cl)cc1 18153883 NWBHFEMPCKGRJH-RGEXLXHISA-N 298.729 3.706 30 50 CHEA CC1(C)OB(c2ccc(C(F)F)cc2Cl)OC1(C)C 306451319 LNQIXHXNAFZPDR-UHFFFAOYSA-N 288.530 3.577 30 50 CHEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(C)cn1)C2 100283757 YMAWKRGFCADLMJ-SUMWQHHRSA-N 270.376 3.711 30 50 CHEA O=C1c2ccccc2/C(=N/O)c2ccc3ccccc3c21 102311428 WIRCQTMANDCPPD-ZPHPHTNESA-N 273.291 3.611 30 50 CHEA N#Cc1ccccc1Nc1ccnc(C(F)(F)F)c1 1394277 MVPYNHWFRJCGRZ-UHFFFAOYSA-N 263.222 3.716 30 50 CHEA CCOc1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1 2171597 XAHYMWZEWOBOCL-LFIBNONCSA-N 270.288 3.744 30 50 CHEA N#C[C@H](NC(=O)c1cccc(Cl)c1F)C1CCCCC1 119101642 SDBSBNVGZSDYQI-ZDUSSCGKSA-N 294.757 3.681 30 50 CHEA CC1(C)C[C@@H]1/C(O)=N/C1(C/N=C(/O)[C@H]2CC2(C)C)CCC1 329104588 GQSZJCAAKNVXDM-VXGBXAGGSA-N 292.423 3.914 30 50 CHEA C=CCOc1ccccc1NC(=O)COc1ccccc1C 9815113 CKUFVRGIZOEASK-UHFFFAOYSA-N 297.354 3.577 30 50 CHEA C=CCc1cc(-c2nc3cc(C#N)ccc3[nH]2)ccc1OC 55042051 INFGVVORQUCATE-UHFFFAOYSA-N 289.338 3.839 30 50 CHEA CCCCCCCN[C@H](C(=O)OCC)c1ccccc1 97973039 GLZBSKBPLZDKSN-INIZCTEOSA-N 277.408 3.851 30 50 CHEA CC1=C(c2ccccc2)[C@](O)(c2ccccc2)[C@H](C)C1=O 391476 VAAQGIJITBVELH-AUUYWEPGSA-N 278.351 3.567 30 50 CHEA CCCCCCCn1c(NCCCO)nc2ccccc21 8425526 PFAGFKORRRGQRG-UHFFFAOYSA-N 289.423 3.801 30 50 CHEA CCCC[C@@H]1C=CCN1C(=O)Nc1ccc(C#N)cc1F 299790915 BQOGUHOYZYUWMK-CYBMUJFWSA-N 287.338 3.660 30 50 CHEA N#C[C@@H](C(=O)c1ccccc1Cl)c1nc2ccccc2[nH]1 162469 ROQZDYUDIBWRFI-NSHDSACASA-N 295.729 3.706 30 50 CHEA N#Cc1cccc(-c2nnc(-c3ccccc3Cl)o2)c1 1328291371 GURXRZZOESFRFI-UHFFFAOYSA-N 281.702 3.929 30 50 CHEA C=CC[C@@H](Oc1ccccc1)n1nnc2ccccc21 5480656 AQTOYBKYBCAJPU-MRXNPFEDSA-N 265.316 3.585 30 50 CHEA C=C(C)COc1ccc(C(=O)NC2CCCCC2)cc1 12137997 LSMLCRBORMZGOA-UHFFFAOYSA-N 273.376 3.704 30 50 CHEA N#Cc1nc2ccccc2cc1-c1cc(C(F)(F)F)n[nH]1 2325821544 XOXDJPGLYZZGNA-UHFFFAOYSA-N 288.232 3.515 30 50 CHEA C=CCOc1ccc2ccccc2c1CNC[C@@H]1CCCO1 2648418 SSWUYUKGOWYGSK-INIZCTEOSA-N 297.398 3.673 30 50 CHEA N#Cc1c(S)nnc(-c2ccccc2)c1-c1ccccc1 68675 MEKUCDLQIOYTBG-UHFFFAOYSA-N 289.363 3.971 30 50 CHEA N#C[C@@H](C(=O)O)C1(c2ccc(Cl)s2)CCCCC1 337219 KEEWFEJJWDLDDI-VIFPVBQESA-N 283.780 3.828 30 50 CHEA COc1ccc(-c2c(C)sc(NC(C)=O)c2C#N)cc1 13327989 HYMCSWCBJJGLSP-UHFFFAOYSA-N 286.356 3.562 30 50 CHEA C/C(=N\OC1CCCC1)c1cc2ccncc2s1 2325756812 OAIKLRMEYJSUIU-MHWRWJLKSA-N 260.362 3.980 30 50 CHEA CCCCc1ccc(N/C(S)=N\C[C@H]2CCCO2)cc1 13497508 PODFYMUYOIDQOG-OAHLLOKOSA-N 292.448 3.906 30 50 CHEA CCOc1ccc(NC2=C(Cl)C(=O)C[C@H](C)C2)cc1 5196990 HGNFTFDTZORBBW-SNVBAGLBSA-N 279.767 3.947 30 50 CHEA Cc1ccccc1[C@@H]1C[C@H](C)N(C[C@H](C#N)CCC#N)C1 151039121 YRHWYOMJQGYPPD-YESZJQIVSA-N 281.403 3.616 30 50 CHEA N#Cc1ccccc1NC(=O)c1cccc2ccccc12 453080 YYALAGPTLGUCHG-UHFFFAOYSA-N 272.307 3.964 30 50 CHEA C=CCSC1=N/C(=C\c2ccsc2)C(=O)S1 4845378 SZTGXTIRCQBOKL-TWGQIWQCSA-N 267.400 3.638 30 50 CHEA Cc1sc(NC(=O)CC(C)(C)C)c(C#N)c1C 13327164 LJYAHOVWUZAJQW-UHFFFAOYSA-N 250.367 3.611 30 50 CHEA CN(CCc1ccc(C#N)cc1)C(=O)CC12CCC(CC1)C2 1875362222 WJOAOTUNNXPSKW-UHFFFAOYSA-N 296.414 3.530 30 50 CHEA N#Cc1ccc(OCc2ccccc2Br)cc1 4828598 XWPNRRLPTICAKE-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA N#CCc1cc(Cl)cc(Cl)c1OC(F)F 263623555 ILVIZQLGGGSCLX-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 4046065 OOINNLCMWQHXGE-ONNFQVAWSA-N 298.338 3.609 30 50 CHEA biogenic COc1ccc(/N=C(\C)c2ccc(OC)cc2)cc1 17288143 UFKQRFKJIPICMZ-SFQUDFHCSA-N 255.317 3.845 30 50 CHEA O=C(/C=C/c1cccc(OCC2CCC2)c1)c1cnccn1 2325770976 DRDIOCJDSZBOMS-BQYQJAHWSA-N 294.354 3.552 30 50 CHEA C=Cc1ccc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)cc1 225387099 ILUOSYUVVXDZFA-CQSZACIVSA-N 287.322 3.696 30 50 CHEA C(=N/N=C1c2ccccc2-c2ccccc21)\c1cccnc1 251616 SHDAOTAETWZKIH-FYJGNVAPSA-N 283.334 3.934 30 50 CHEA Cc1cccc(NC(=S)N/N=C/c2ccccc2C)c1 65645 AZBKLGLUVCRIQG-GZTJUZNOSA-N 283.400 3.624 30 50 CHEA C/N=C1/CN=C(c2ccccc2)c2cc(Cl)ccc2N1 13813204 FAMNQSVPYUAUAF-UHFFFAOYSA-N 283.762 3.631 30 50 CHEA CC(C)c1ccccc1OCC(=O)Nc1cccc(C#N)c1 359111 UJQXROJRYVBOEJ-UHFFFAOYSA-N 294.354 3.699 30 50 CHEA CCc1c(C)sc(NC(=O)c2cccs2)c1C#N 368528 NASHEFOOQOUQAV-UHFFFAOYSA-N 276.386 3.804 30 50 CHEA COc1c(Cl)cc(Cl)cc1CN1CCC[C@H](C#N)C1 216426253 RDWXLPUOOGWHPC-SNVBAGLBSA-N 299.201 3.738 30 50 CHEA C=C(C)C[C@@H](C)C(=O)N1CCOc2ccccc2[C@H]1C 585113962 OZAACUUZXCABLF-ZIAGYGMSSA-N 273.376 3.571 30 50 CHEA COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1OC 214573 GAWLBBIQPOSEMR-RVDMUPIBSA-N 294.350 3.916 30 50 CHEA Cc1cc(C)c(/C=N\Nc2ccccc2[N+](=O)[O-])c(C)c1 4990192 PPYPIHAWMTUGMS-YVLHZVERSA-N 283.331 3.966 30 50 CHEA C#CCCCC(=O)N1[C@@H](CC=C)C=C(C)C[C@@H]1CC=C 55226529 FUEBZEFMBTWZML-IRXDYDNUSA-N 271.404 3.858 30 50 CHEA Cc1cc(Oc2ccc(C#N)cc2)nc(-c2cccnc2)n1 301131341 VAAZANJRHJKISS-UHFFFAOYSA-N 288.310 3.511 30 50 CHEA C=CCc1cccc(C=Nc2ccccc2O)c1O 254759725 YFCZBGFJBGKBMI-UHFFFAOYSA-N 253.301 3.577 30 50 CHEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1[C@H]1O[C@H]1C2=O 257345809 JORKPPZTZOSXIM-QVATYDDDSA-N 288.431 3.976 30 50 CHEA C=CCOc1cc(Cl)c(CN2CC[C@@H]2C)cc1OC 820491568 UTXFRPMZFACGOL-NSHDSACASA-N 281.783 3.508 30 50 CHEA O/N=C/c1ccc(OCc2ccccc2F)c(Cl)c1 100891394 XSTRSHVVFZMLFQ-CAOOACKPSA-N 279.698 3.866 30 50 CHEA COc1ccc(/C=N/c2cccc(C)c2)cc1OC 2165260 FNFVAJBCNITRNS-GZTJUZNOSA-N 255.317 3.763 30 50 CHEA O=[N+]([O-])c1ccccc1/C=N/Nc1nc2ccccc2s1 4614172 QMMWOFZCOSPFMY-OQLLNIDSSA-N 298.327 3.651 30 50 CHEA N#CC1CCN(C(=O)c2cccc(-c3ccccc3)c2)CC1 41118326 IPGNLVPSUVBPFO-UHFFFAOYSA-N 290.366 3.729 30 50 CHEA CC(C)(C)OC(=O)Nc1ccc(Br)c(C#N)c1 606298687 RJLNRCVWZZYPFC-UHFFFAOYSA-N 297.152 3.668 30 50 CHEA N#CCc1c(Cl)ccc(OC(F)F)c1Cl 263622790 AXTYRKZYQNRQOG-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA COc1ccc(C(=O)/C=C(\C)Nc2ccccc2O)cc1 5073348 XVTRYFIIJWZWHQ-VAWYXSNFSA-N 283.327 3.599 30 50 CHEA C=CCCC(=O)N1CCC[C@@H](CCc2ccccc2)C1 12577206 XXTICMPRXVARME-KRWDZBQOSA-N 271.404 3.824 30 50 CHEA COc1ccc(O)c(/C=C2\Sc3ccccc3C2=O)c1 13777785 VBIQGRZYRBFPFV-DHDCSXOGSA-N 284.336 3.730 30 50 CHEA N#Cc1cccc2[nH]cc(-c3cccc4[nH]ncc34)c12 2325855428 ZJECSEGZJPCADU-UHFFFAOYSA-N 258.284 3.583 30 50 CHEA CC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C 115201 FDMKMPPVHACAIP-UHFFFAOYSA-N 282.368 3.757 30 50 CHEA C=CCOc1ccccc1NC(=O)c1cccc(OCC)c1 9815919 VAIYAEIXHLYITI-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA C=CC[Si](CC=C)(CC=C)C[C@H]1C[C@@H]1C(=O)O 198088004 PRPQNQPEIJSRIQ-OLZOCXBDSA-N 250.414 3.714 30 50 CHEA O=C(/C=C/c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 3898856 YMQIOFDMELMTTG-XCVCLJGOSA-N 271.247 3.630 30 50 CHEA C[C@H](c1ccc(-c2cc(C#N)n(C)c2)cc1)N1CCCC1 426412818 VLFMMAJQMXNAHV-CQSZACIVSA-N 279.387 3.721 30 50 CHEA COc1cc(C=Nc2ccc(Cl)cc2)ccc1O 254494230 LHBMURJBXCFTMH-UHFFFAOYSA-N 261.708 3.805 30 50 CHEA N#Cc1ccccc1NC(=O)c1ccc(F)cc1Cl 6726315 AYRRAZLQCAMYII-UHFFFAOYSA-N 274.682 3.603 30 50 CHEA C#Cc1ccc([C@@H]2CCCN2C(=O)c2coc(C)c2)cc1 1875313503 SQNYHLAHPACODG-KRWDZBQOSA-N 279.339 3.547 30 50 CHEA C=CCNCCCOc1ccccc1-c1ccccc1 3461475 DMDZUFAZNRRGMC-UHFFFAOYSA-N 267.372 3.898 30 50 CHEA C[P+](C)(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1 4582753 UMERHFVHIAUNQK-UHFFFAOYSA-N 274.280 3.698 30 50 CHEA O=C1C=C(Nc2ccc(O)cc2)C[C@H](c2ccccc2)C1 8436308 WWFNYGQCDXPGQR-AWEZNQCLSA-N 279.339 3.835 30 50 CHEA Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)s1 6341030 ABKGDSFSFZQWJG-AATRIKPKSA-N 272.325 3.681 30 50 CHEA biogenic,in-vitro CC1(C)OB(C#C[Si](C)(C)C(C)(C)C)OC1(C)C 169904204 LBGATPGTEQCHFP-UHFFFAOYSA-N 266.266 3.669 30 50 CHEA in-vitro CC[C@H](CN[C@H]1CCC[C@H](C#N)C1)Oc1ccccc1C 170596339 WOCTYTPMHIFFII-YESZJQIVSA-N 286.419 3.824 30 50 CHEA CC(=O)c1ccc(-c2nc(C)c(C)c(C)c2C#N)cc1 426535604 CUQBLVJKBAVTJB-UHFFFAOYSA-N 264.328 3.748 30 50 CHEA Cc1cc(-c2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1 206970079 VJNVOZIDAWDRNT-UHFFFAOYSA-N 294.203 3.961 30 50 CHEA CSc1cccc(NC=C2C(=O)CC(C)(C)CC2=O)c1 436484 HDAVRIRKAWSLED-UHFFFAOYSA-N 289.400 3.663 30 50 CHEA CC(=O)Nc1nc(CC(C)C)cc(-c2ccccc2)c1C#N 501962 GEAZHAZRDISNGE-UHFFFAOYSA-N 293.370 3.777 30 50 CHEA CCc1cc2c(N/N=C\c3cccs3)ncnc2s1 4697144 BHABJYARNDNSGM-APSNUPSMSA-N 288.401 3.761 30 50 CHEA CC(C)=NOC(=O)Nc1cccc(C(F)(F)F)c1 4794883 JPBOATAKSWQDEJ-UHFFFAOYSA-N 260.215 3.650 30 50 CHEA CCCCCCCCCC1CCN(CCO)CC1 102998884 INQGMTPUUDAANY-UHFFFAOYSA-N 255.446 3.831 30 50 CHEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)c1cc[nH]c1C 328614550 AISQKGQLVDPCML-LLVKDONJSA-N 289.404 3.513 30 50 CHEA O/C(C[C@@H]1C[C@H]1c1ccccc1)=N/[C@H]1CCCc2c[nH]nc21 329188764 QMHZJBNLGLINLQ-JYJNAYRXSA-N 295.386 3.937 30 50 CHEA C=CCCC(=O)N1CCC[C@H](CCc2cccc(F)c2)C1 12595323 XIDIBDPTTXWWPH-MRXNPFEDSA-N 289.394 3.963 30 50 CHEA CC(C)c1nc(N2CCCC2)c(C#N)c2c1CCCC2 19925752 HYEYJAPSLHHBLG-UHFFFAOYSA-N 269.392 3.556 30 50 CHEA C#CCSc1nc2ccccc2c(=O)n1C1CCCCC1 6669555 IGPSBBGADCHGEL-UHFFFAOYSA-N 298.411 3.627 30 50 CHEA CC1(C)[C@]2(c3ccccc3)[C@@H]3[C@@H]4O[C@@H]4[C@H]3[C@@]12c1ccccc1 254735816 XUXASCGAKCXBGC-YFWFAHHUSA-N 288.390 3.929 30 50 CHEA CCC(O)=Nc1ccccc1/C(O)=N/CC[C@H]1CCCO1 328594189 XWNGVVWTYGTQHT-GFCCVEGCSA-N 290.363 3.558 30 50 CHEA N#Cc1cccc(NC(=O)Nc2cccc(Cl)c2)c1 615342 ROZBDVIJWLHGAF-UHFFFAOYSA-N 271.707 3.856 30 50 CHEA C=CCNC(=S)Nc1ccccc1Oc1ccccc1 2996520 WPLMTJBQNPKMFY-UHFFFAOYSA-N 284.384 3.951 30 50 CHEA Cc1nsc(N[C@H]2CCO[C@@H](c3ccccc3)C2)c1C#N 329417043 ZJHLGYOGCARKKN-DZGCQCFKSA-N 299.399 3.655 30 50 CHEA CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 12588309 GQDGOHVEZIYAJL-BMRADRMJSA-N 269.304 3.821 30 50 CHEA CC(C)C(=O)/C(=C/c1ccccc1)C(=O)Nc1ccccc1 2567354 SMUFHBOCNIUNPT-LGMDPLHJSA-N 293.366 3.934 30 50 CHEA in-vitro CCOc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1 243097 ULZYQFCXFXYXBU-QGOAFFKASA-N 268.360 3.902 30 50 CHEA in-vitro C[C@@]1(c2ccccc2)OC(=O)[C@@H](C#N)C12CCCCC2 289526 IBWRSXPLRFQYDT-ZBFHGGJFSA-N 269.344 3.549 30 50 CHEA COc1cccc(/C=C/c2nc(C#N)c(NCC(C)C)o2)c1 4858163 ODTXBYCYUFDWFS-BQYQJAHWSA-N 297.358 3.793 30 50 CHEA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(CC#N)cc1 8496216 VRJGLVYISFYTQR-KRWDZBQOSA-N 294.354 3.549 30 50 CHEA CC(=O)/C(Br)=C/c1ccc(Cl)cc1 1395828 SNCSMCVPQYZGKV-POHAHGRESA-N 259.530 3.665 30 50 CHEA C[Si](C)(C)c1ccc(C#Cc2ccccc2)cc1 169744861 UZRJWRFLYPENFH-UHFFFAOYSA-N 250.417 3.632 30 50 CHEA in-vitro CN1CCC(C)(CNCC2(CCC#N)CCCCC2)CC1 585118135 DCAQZFPNVKLEAS-UHFFFAOYSA-N 291.483 3.562 30 50 CHEA COc1ccc2c(c1)C(=O)/C(=C/c1ccccc1)CC2 84766 HGRSNNZOANAXRB-RVDMUPIBSA-N 264.324 3.908 30 50 CHEA CCOc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 5073029 RZDQLZHFYWPQGC-YCRREMRBSA-N 296.322 3.710 30 50 CHEA COc1cccc(/C=C/C(=O)c2ccc(F)cc2)c1 5073216 ISKRMQFOKPOZFL-BJMVGYQFSA-N 256.276 3.730 30 50 CHEA CSC1=N/C(=C\C=C\c2ccccc2)C(=O)S1 15016278 ZXZKLEFMMVFZQH-PAUBHIBZSA-N 261.371 3.576 30 50 CHEA N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1)CCCC2 18143195 ACWNROPVQQXFAO-UHFFFAOYSA-N 283.762 3.735 30 50 CHEA Cc1oc(C/N=C(/O)C=C2CCC(C)CC2)cc1C(=O)O 328595353 SBVPSFBTQOIDNR-UHFFFAOYSA-N 291.347 3.879 30 50 CHEA O=C1C(Cl)=C(Cl)C[C@@]2(Cl)[C@H]3C=C[C@@H](C3)[C@]12Cl 254898156 OALPGBHXUVVIAG-PZSGYLRBSA-N 297.996 3.810 30 50 CHEA Cc1cc2c(cc1C(=O)/C=C/N(C)C)NC(C)(C)C[C@H]2C 584906181 GYHLZLLIKPLNDU-SBDDDAINSA-N 286.419 3.951 30 50 CHEA CC(=O)/C=C(\C)NC(=O)c1sc2ccccc2c1Cl 5044478 FWKVFBQZIDTFRA-BQYQJAHWSA-N 293.775 3.777 30 50 CHEA CCc1nc2cc(C/N=C(/O)C3CC3)ccc2n1C1CC1 330031663 CEZQGJXNCLPVQF-UHFFFAOYSA-N 283.375 3.800 30 50 CHEA C=CCSC1=N/C(=C\c2cccc(F)c2)C(=O)S1 4845270 PHWBBEQOBOSSDC-FLIBITNWSA-N 279.361 3.715 30 50 CHEA C=CCOCCOc1ccc(OCc2ccccc2)cc1 113565767 FWXOWRYTIJQKGL-UHFFFAOYSA-N 284.355 3.847 30 50 CHEA Cc1ccc(C(=O)CSc2nsc(C)c2C#N)cc1 1393852 PVJRTNMYYNTHKA-UHFFFAOYSA-N 288.397 3.607 30 50 CHEA C(=N/N=c1\[nH]c(-c2ccccc2)cs1)\c1ccccc1 3898794 DWKMMHAIALSICX-GZTJUZNOSA-N 279.368 3.678 30 50 CHEA biogenic C=CCOc1ccc(CNc2cccc(C(=O)O)c2C)cc1 16578076 ZMOOYUPZTOBGCQ-UHFFFAOYSA-N 297.354 3.870 30 50 CHEA COc1ccc(/C=C/C(=O)c2cccs2)cc1OC 4482178 FLHBTIDYDRABCO-FNORWQNLSA-N 274.341 3.661 30 50 CHEA biogenic CN(C(=O)OCc1ccccc1)C12CCC(C#N)(CC1)CC2 888086828 ULCVNZBAHHRXPI-UHFFFAOYSA-N 298.386 3.872 30 50 CHEA N#Cc1ccccc1[C@H](C#N)c1ccc(Cl)cc1 3133305 NLYDHCDZKHWMOB-OAHLLOKOSA-N 252.704 3.867 30 50 CHEA CN1/C(=C/C(=O)c2ccco2)Sc2ccccc21 4497789 QFMMCZYCLQDQGW-ZROIWOOFSA-N 257.314 3.546 30 50 CHEA COc1cccc(C#N)c1OCc1ccccc1Cl 4807791 IAVCIKQJEYBEJY-UHFFFAOYSA-N 273.719 3.799 30 50 CHEA Cc1ccc(/N=C2\CCCC[C@H]2[N+](=O)[O-])cc1Cl 43761391 OBOCZZWCJFVCIR-MLJWKTOOSA-N 266.728 3.940 30 50 CHEA Cc1cc(Oc2ncccc2C#N)ccc1Br 125561807 TZQKHGWZALKXGJ-UHFFFAOYSA-N 289.132 3.817 30 50 CHEA Cc1ccc2[nH]c(C(=O)NC3(C#N)CCCCC3)c(C)c2c1 177801699 RTQNTLXVEAUPKY-UHFFFAOYSA-N 295.386 3.741 30 50 CHEA Cc1nnc(C/C(O)=N/[C@H](C)c2ccc3c(c2)CCCC3)o1 328922678 UODDNNAQIHUAMW-LLVKDONJSA-N 299.374 3.517 30 50 CHEA C=CCc1ccccc1OCc1nc2ccccc2[nH]1 4755206 MGRPWACLJDUFMT-UHFFFAOYSA-N 264.328 3.870 30 50 CHEA CC(C)=C[C@@H]1[C@@H](C(=O)[C@@H](C#N)c2cc(C)nc(C)n2)C1(C)C 229731624 AJNYFYOZLVZJPF-LZWOXQAQSA-N 297.402 3.508 30 50 CHEA N#Cc1ccc(-c2nccn2CCOc2ccccc2)cc1 71415696 DUPWQOLQWSAVHH-UHFFFAOYSA-N 289.338 3.501 30 50 CHEA O=C(/C=C/c1ccco1)c1ccc(Br)cc1 4031644 HMVCKSXANOKQAS-BQYQJAHWSA-N 277.117 3.938 30 50 CHEA Cc1nc(Oc2cccc(N)c2)c(C#N)c(C)c1Cl 4037187 UDJQUJFOPYMYQT-UHFFFAOYSA-N 273.723 3.598 30 50 CHEA CC(C)(C)c1ccc(-c2nnc(SCC#N)o2)cc1 4060618 UAMOPZUOGQHISM-UHFFFAOYSA-N 273.361 3.650 30 50 CHEA CC[C@](C#N)(C(=O)OC(C)(C)C)[C@@H](C#N)c1ccccc1 44124995 KAZDJNYCKOQIBU-WMLDXEAASA-N 284.359 3.555 30 50 CHEA Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(O)n2)cc1 8685849 DPEBWSHEZJTXLR-UHFFFAOYSA-N 278.233 3.653 30 50 CHEA CCCCCCCCCCCCN1C(=O)C=CC1=O 2571951 SJLLJZNSZJHXQN-UHFFFAOYSA-N 265.397 3.832 30 50 CHEA C=CC[C@H]1NC2(CCCC2)Cc2cc(OC)c(OC)cc21 51181 IXRLIJFDJBUJCZ-OAHLLOKOSA-N 287.403 3.780 30 50 CHEA biogenic C=CCn1ncc(CN(C2CCCC2)[C@H](C)CC)c1C 63884771 AOCYDYOGVUQZID-CQSZACIVSA-N 275.440 3.921 30 50 CHEA C/C(=C\C(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1 43761136 FRGYVISPVGUDQU-VAWYXSNFSA-N 282.299 3.793 30 50 CHEA O=C1C=C(Nc2ccccc2C(F)(F)F)CCC1 40488505 FMZMMRUWNOGZEJ-UHFFFAOYSA-N 255.239 3.754 30 50 CHEA Cc1csc(S[C@H](C#N)Cc2ccccc2)n1 917933525 MISHHPMERDUHQX-LBPRGKRZSA-N 260.387 3.679 30 50 CHEA CCc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1 1258199 JMIFWPRSBKDXHO-MHWRWJLKSA-N 298.371 3.645 30 50 CHEA Cc1ccc(NC2=CC(=O)C[C@H](c3ccco3)C2)c(N)c1 13771976 WAJXUMQZCVYADW-GFCCVEGCSA-N 282.343 3.613 30 50 CHEA O/N=C/c1ccc(-c2ccc(Br)cc2)o1 4502429 YYEWUCQKHVBSBC-NTUHNPAUSA-N 266.094 3.517 30 50 CHEA C=CCN(CC=C)C(=O)Nc1ccc(C)c(Cl)c1 395237 FNCJZRMAWBHPLG-UHFFFAOYSA-N 264.756 3.854 30 50 CHEA Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1 1254347 BOCOKUYWLYGMCG-GZTJUZNOSA-N 294.383 3.798 30 50 CHEA COc1ccc(F)cc1-c1nc2c(cc1C#N)CCCC2 1239719286 KVHSWYASYPOFCZ-UHFFFAOYSA-N 282.318 3.647 30 50 CHEA CC(=O)c1ccc(N/C=C\C(=O)c2ccc(F)cc2)cc1 5067606 OKNOQXNRQGZWRO-KHPPLWFESA-N 283.302 3.837 30 50 CHEA COc1ccc(/C(C)=C/B2OC(C)(C)C(C)(C)O2)cc1 306570764 ABLXOQWZXIDYRO-VAWYXSNFSA-N 274.169 3.730 30 50 CHEA N#C[C@H](c1ccccn1)c1ncc(C(F)(F)F)cc1Cl 1385461 NHLFYQDLTPJOFM-SECBINFHSA-N 297.667 3.804 30 50 CHEA C=C(C)CN(CC)C(O)=Nc1cnn([C@@H](C)CC)c1C 331129729 ORFZLDJFEJRAFD-LBPRGKRZSA-N 278.400 3.606 30 50 CHEA C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccc(Cl)cc1 4670589 IYADXABJUNSORD-DYBVGFEPSA-N 250.773 3.937 30 50 CHEA N#Cc1cc(/C=C/C(=O)O)ccc1Sc1ccc(F)cc1 35287410 ZPLBNUQBZLJAMY-KRXBUXKQSA-N 299.326 3.946 30 50 CHEA C#CC[C@H](NCc1ncc(C)c(OC)c1C)c1ccccc1 271647487 AOEJTWNLMGCGFP-KRWDZBQOSA-N 294.398 3.561 30 50 CHEA O=C(/C=C/Nc1ccccn1)c1ccc(Cl)s1 184407 QJEISEPUMUKUER-SOFGYWHQSA-N 264.737 3.605 30 50 CHEA N#Cc1ccc(OCCC(F)(F)F)c(Br)c1 125463876 OOYZPASTIAYIJV-UHFFFAOYSA-N 294.070 3.652 30 50 CHEA C=CCc1cc(C(=O)N(C)c2ccccc2)ccc1OC 13646162 OMDCZQCEMIUZNV-UHFFFAOYSA-N 281.355 3.700 30 50 CHEA O[C@@](CC#CCN1CCCC1)(c1ccccc1)C1CCCC1 1827127 AEJCZLDSLLMVAU-FQEVSTJZSA-N 297.442 3.554 30 50 CHEA O=[N+]([O-])c1ccccc1N/N=C/C=C/c1ccccc1 3898876 UOBWOFALILUNPU-LVEAOLTQSA-N 267.288 3.706 30 50 CHEA C#Cc1ccccc1[C@@H]1CC(=O)Nc2cc(OCC)ccc21 65434042 FXNZUJMBIGSWJC-KRWDZBQOSA-N 291.350 3.541 30 50 CHEA COc1cccc(SCc2ccc(C#N)cc2)c1OC 30952885 KYRSHPBTBIWCJI-UHFFFAOYSA-N 285.368 3.868 30 50 CHEA Cc1cccc(NC(=O)[C@@H](C#N)CCc2ccccc2)c1 241774184 RNTKHCUXKUQGHL-MRXNPFEDSA-N 278.355 3.706 30 50 CHEA O=C1/C(=C\c2ccccc2[N+](=O)[O-])CCc2ccccc21 1744901 SWEJFWNQBMCNKA-KAMYIIQDSA-N 279.295 3.807 30 50 CHEA O=C1/C(=C/c2ccc3nc[nH]c3c2)CCc2ccccc21 1875288745 ARBNVDYNXKDWPB-NTEUORMPSA-N 274.323 3.775 30 50 CHEA O=C1Sc2ccccc2N/C1=C/c1ccccc1 100095935 MQWWHLFHJVMIOD-JLHYYAGUSA-N 253.326 3.772 30 50 CHEA N#Cc1nc(-c2cccc3ccccc23)oc1NC1CC1 1857799660 RHIRXKJSUGYMQU-UHFFFAOYSA-N 275.311 3.941 30 50 CHEA C=CCNC(=O)/C(=C/c1ccccc1)c1ccccc1 2980840 ZHTHNCIAYRZCBY-SAPNQHFASA-N 263.340 3.529 30 50 CHEA C#CCn1c([C@H](C)Oc2ccccc2)nc2ccccc21 4810024 HORNBXGOVSGCJM-AWEZNQCLSA-N 276.339 3.810 30 50 CHEA COc1ccccc1C(C)(C)NCc1ccc(F)c(C#N)c1 119924234 BXPNIDLPVJRBOW-UHFFFAOYSA-N 298.361 3.731 30 50 CHEA Cc1c(-c2cnc3cccc(F)c3c2)cc(C#N)n1C 1875248988 CJYCCZSAPXOXPV-UHFFFAOYSA-N 265.291 3.560 30 50 CHEA Cc1ncc(N=C(O)c2cc(F)c(F)c(F)c2)s1 330032867 SMQSCPGQCCWWDP-UHFFFAOYSA-N 272.251 3.505 30 50 CHEA O=Cc1ccc(OC(C(F)(F)F)C(F)(F)F)c(F)c1 169725243 NKMZUZKNODGMKD-UHFFFAOYSA-N 290.134 3.510 30 50 CHEA Cc1ccc(O)c(C(=O)/C=C/c2ccc(F)cc2)c1 4279035 UTFSYLSDUACJQM-WEVVVXLNSA-N 256.276 3.736 30 50 CHEA N#CC1(NC2CCCCC2)C2CC3CC(C2)CC1C3 55026565 DWRPXFXPUMARET-UHFFFAOYSA-N 258.409 3.627 30 50 CHEA O=C(O)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F 38529628 MRBORTVPNDQHFN-UHFFFAOYSA-N 276.107 3.562 30 50 CHEA Cc1nc2ccc(-c3ccc(C(C)(C)C#N)cc3)cn2n1 426584001 KHZKFLHJRAGHHA-UHFFFAOYSA-N 276.343 3.506 30 50 CHEA C/C(=C\C(=O)c1ccccc1)Nc1cc(F)c(F)cc1N 12378709 PYTRABOOQLGGED-JXMROGBWSA-N 288.297 3.746 30 50 CHEA CC1(C)OB(CC(=O)c2ccc(F)c(Cl)c2)OC1(C)C 170007997 VCORHCRTWFMUQM-UHFFFAOYSA-N 298.550 3.754 30 50 CHEA CCCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 5711335 GZSWRUKZUKDASR-UHFFFAOYSA-N 295.386 3.764 30 50 CHEA CSc1ccccc1C(=O)Nc1ccccc1C#N 6702161 ORBPPRREHWVJBG-UHFFFAOYSA-N 268.341 3.532 30 50 CHEA COc1cc(/C=N/N(C)c2ccccc2)cc(Cl)c1O 4989763 CXTHNYNLOKLZLJ-LICLKQGHSA-N 290.750 3.525 30 50 CHEA CC#CC(=O)N[C@@H](CC)c1ccc(OC2CCCC2)cc1 1875363179 ZFYTWQZKQHVPRS-KRWDZBQOSA-N 285.387 3.599 30 50 CHEA C[C@@H](c1ccccc1)N1CCC(=O)C2=C1CCCC2 296752 ZNQDXRWCJGAABK-ZDUSSCGKSA-N 255.361 3.851 30 50 CHEA Nc1ccccc1NC1=CC(=O)C[C@H](c2cccs2)C1 5137701 KMDPYKBGADYFMV-LLVKDONJSA-N 284.384 3.773 30 50 CHEA CCc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O 5288600 NSRFHBYMSZZJFQ-MHWRWJLKSA-N 270.288 3.613 30 50 CHEA C=CCNCCCOc1ccc(OCc2ccccc2)cc1 3000927 OOILFFAMLILEQK-UHFFFAOYSA-N 297.398 3.810 30 50 CHEA C=CCOc1ccc(/C=C/Br)cc1OC 221513454 NXOKJSIMLDNUKS-VOTSOKGWSA-N 269.138 3.626 30 50 CHEA CC(=O)/C=C(\OB(F)F)c1ccc2ccccc2c1 169805570 RQVFYKGOVSZEMK-ZSOIEALJSA-N 260.048 3.710 30 50 CHEA O=[N+]([O-])c1ccc(N/N=C/c2ccco2)c(C(F)(F)F)c1 5945203 MGWKRBNWVAZVSN-FRKPEAEDSA-N 299.208 3.653 30 50 CHEA CC(=O)OC1(C(=O)/C=C/c2ccccc2)CCCCC1 2469372 GNFCVYFXWMANAM-ZHACJKMWSA-N 272.344 3.535 30 50 CHEA Cc1ccc(O)c(N/C=C/C(=O)c2cccs2)c1 2854699 FJNRHQMGLNXRSS-VOTSOKGWSA-N 259.330 3.571 30 50 CHEA Cc1ccc(C(=O)C(CCC#N)(CCC#N)CCC#N)o1 1596564 BEICQCZRDSFOPP-UHFFFAOYSA-N 283.331 3.668 30 50 CHEA C=CCOc1ccc(C(=O)Nc2ccc(F)cc2)cc1 6697680 DQOIXHPNMSCBIJ-UHFFFAOYSA-N 271.291 3.643 30 50 CHEA COCc1cc(C)nc(SCc2ccccc2)c1C#N 50711 RYXCJWPKPQHCEB-UHFFFAOYSA-N 284.384 3.700 30 50 CHEA CC(C)(C)[C@H]1OCC[C@@H]1C/N=C(/O)[C@@H]1C[C@H]1c1ccco1 328612239 OCQTWYLKNUCLNZ-BHPKHCPMSA-N 291.391 3.791 30 50 CHEA Cc1cc(C)nc(-c2ccc(C(C)(C)C#N)cc2)n1 426728263 KOIOZPJEWNQQGT-UHFFFAOYSA-N 251.333 3.562 30 50 CHEA COc1ccc(OC)c(-c2nc3c(cc2C#N)CCCC3)c1 952970077 HEHWVPIHDWGMHJ-UHFFFAOYSA-N 294.354 3.516 30 50 CHEA C#CCCC1(CCC(=O)N2CCC3(CCCCC3)C2)N=N1 952882073 LHEGIIZVGVOTJY-UHFFFAOYSA-N 287.407 3.525 30 50 CHEA [N-]=[N+]=Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 2332989782 CCWJLBCNNVZYCP-UHFFFAOYSA-N 285.147 3.941 30 50 CHEA C#CCOc1ccc(C(=O)Nc2cccc(C)c2C)cc1 6744228 RBCIJOYLUWCUMV-UHFFFAOYSA-N 279.339 3.568 30 50 CHEA CCCCN(CC#Cc1ccccc1)C(=O)c1occc1C 55042113 FOXDTFLENNDXKP-UHFFFAOYSA-N 295.382 3.882 30 50 CHEA C=C/C(O)=N/[C@H](C)c1ccc(N=C(O)c2ccncc2)cc1 328598718 NXKLVWWVOHDWTG-GFCCVEGCSA-N 295.342 3.921 30 50 CHEA C[C@H]1CCN(c2cc(C#N)ccn2)[C@@H](c2ccco2)C1 283778651 PWUGYDBDZZXSPY-GXTWGEPZSA-N 267.332 3.524 30 50 CHEA COc1ccc(N/C=C/C(=O)c2ccccc2)cc1 100244829 KCZRIODRTNJXOY-VAWYXSNFSA-N 253.301 3.504 30 50 CHEA C=CCC(C)(C)c1nccn1-c1cccc2c1CCO2 1772805847 UDOINBHBJUGLGA-UHFFFAOYSA-N 268.360 3.661 30 50 CHEA N#Cc1c(-c2ccc(Cl)cc2)cc(C2CC2)nc1N 19706760 QAXJTDWBIGBWKB-UHFFFAOYSA-N 269.735 3.733 30 50 CHEA C=CCOc1cc(-c2ccc(N)c(OCC=C)c2)ccc1N 1857776130 QELSBXFOJQQGDR-UHFFFAOYSA-N 296.370 3.648 30 50 CHEA C(=N/OC1CCCCC1)\c1cncc2ccccc12 2325743998 BEYSGJGHCGVEHR-LDADJPATSA-N 254.333 3.918 30 50 CHEA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1 13113872 PKAQMEXZOQVWHP-WOJGMQOQSA-N 277.327 3.656 30 50 CHEA C=CCn1c(S)nnc1[C@H](C)Oc1ccccc1Cl 2518744 KFMDXJPUPSOPCM-VIFPVBQESA-N 295.795 3.546 30 50 CHEA in-vitro N#Cc1ccc(-c2cncc([C@@H]3CCCN3)c2)cc1C1CC1 1875283061 DHVXTQLWVCSCLI-IBGZPJMESA-N 289.382 3.922 30 50 CHEA C=C(C)[C@H]1CC=C(CN(C)CCN(CC)CC)CC1 757400 BNMPGSXINVWYNZ-KRWDZBQOSA-N 264.457 3.563 30 50 CHEA O=C1C=C(NCc2cccs2)C[C@@H](c2ccccc2)C1 100566854 ZINNQTHBLSXAMM-CQSZACIVSA-N 283.396 3.868 30 50 CHEA CC1(C#N)CCN(Cc2ccc(F)c(Cl)c2F)CC1 215250817 ZMGUNZUASLNHGL-UHFFFAOYSA-N 284.737 3.744 30 50 CHEA Cc1c(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cnn1C 6921738 CBEOJBBWGAMREQ-GQCTYLIASA-N 295.169 3.931 30 50 CHEA C[C@H]1C[C@@H](Nc2cc(C#N)ccc2C(F)(F)F)CCO1 274761542 RQXLDPQGDLAXLE-ONGXEEELSA-N 284.281 3.556 30 50 CHEA CCc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 571444 IMFUWGZEARHOOJ-LFIBNONCSA-N 254.289 3.908 30 50 CHEA Cc1cc([N+](=O)[O-])ccc1N/C(S)=N/C1CCCC1 5041624 KYBMQGGUUSCPKN-UHFFFAOYSA-N 279.365 3.544 30 50 CHEA N#Cc1ccc(N2CC[C@@H](C(F)(F)F)C3(CCC3)C2)nc1 253398108 LKOWEGPIIZOTHJ-GFCCVEGCSA-N 295.308 3.512 30 50 CHEA C=CCNC(=O)c1cc2c(ccc3ccccc32)o1 72446936 CPLHWLRBXPCUIU-UHFFFAOYSA-N 251.285 3.502 30 50 CHEA C=CC(=O)c1ccc2ccc(Br)cc2c1 43214945 PZTYVLRJVXDOQM-UHFFFAOYSA-N 261.118 3.971 30 50 CHEA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)[C@@H]3O[C@@H]3[C@H]12 257356669 JORKPPZTZOSXIM-QAXASXFYSA-N 288.431 3.976 30 50 CHEA C[C@H](c1ccccc1)[C@@H](C#N)S[C@@H]1CCCOC1 1875394194 YFVOKQVROOWLRW-BPLDGKMQSA-N 261.390 3.594 30 50 CHEA COc1ccc(/C=N\Sc2ccc([N+](=O)[O-])cc2)cc1 104265437 FAUNDYRHFPARJU-GDNBJRDFSA-N 288.328 3.730 30 50 CHEA N#Cc1cccc(N2CC[C@H](C(F)(F)F)C3(CCC3)C2)n1 240569379 HABYEMXGONVJSR-LBPRGKRZSA-N 295.308 3.512 30 50 CHEA C=C(C)C[C@@H](C)C(=O)NCc1nsc2ccccc12 585126617 DEMMGYQHHDSGEX-LLVKDONJSA-N 274.389 3.515 30 50 CHEA O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3ncccc3c2)c1 244238 FUONIBGOHUAYPQ-VCHYOVAHSA-N 293.282 3.599 30 50 CHEA Cc1cnc([C@@H](C)/N=C(/O)c2cc[nH]c2C(C)C)o1 330596084 CQCZUNDATPDXJO-SNVBAGLBSA-N 261.325 3.500 30 50 CHEA CO/C(=N\Sc1ccc([N+](=O)[O-])cc1)c1ccccc1 4566412 FMYWSIKFECHZDS-PFONDFGASA-N 288.328 3.695 30 50 CHEA Cc1c(CC#N)cc(Br)cc1C(F)(F)F 1857783621 DYDQKOPQDLPFPH-UHFFFAOYSA-N 278.071 3.842 30 50 CHEA O=C1/C(=C/c2ccccc2)CCC[C@@H]1C(=O)C(F)(F)F 100341532 SGWBMTTZEOAUDY-ZKQHCESOSA-N 282.261 3.571 30 50 CHEA CCOc1ccccc1/C=C1\N=C(SCC)SC1=O 458111 RWYHPQJDQVYGIL-LUAWRHEFSA-N 293.413 3.809 30 50 CHEA C=C(C)CC[C@@H](C)NCc1n[nH]c2c1CCCCC2 67563112 UAEGGZMEFMDPMW-CYBMUJFWSA-N 261.413 3.513 30 50 CHEA CC1(C)OB([C@@]2(c3ccccc3)CC2(F)F)OC1(C)C 197163935 KMFYVPWNSHRSNQ-CQSZACIVSA-N 280.123 3.595 30 50 CHEA CN(C)c1ccc(/[N+]([O-])=C/c2ccc(C(F)(F)F)o2)cc1 1286942972 VCLHDGLWIVLGDI-OCKHKDLRSA-N 298.264 3.625 30 50 CHEA Cc1c(C#N)c(=NC[C@@]23CCCC[C@@H]2C3)[nH]c2ccccc12 1875337120 NKZUUVNOJIULSJ-KUHUBIRLSA-N 291.398 3.829 30 50 CHEA C=CC(=O)Nc1ccc2c(c1)C/C(=C\c1cccs1)C2=O 1775997921 VAVYJCNDESIFBX-ZRDIBKRKSA-N 295.363 3.695 30 50 CHEA CC(C)=CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 145658 KPRFLMYPGRECPQ-SNVBAGLBSA-N 274.389 3.649 30 50 CHEA CCCCCCCC(=O)Nc1nnc(C(F)(F)F)s1 2872596 FTDVXUVGSXZFAM-UHFFFAOYSA-N 295.330 3.856 30 50 CHEA N#CCCCCSc1cncc(Br)c1 757216182 YHDHFEFRLLRZFA-UHFFFAOYSA-N 271.183 3.630 30 50 CHEA C[C@H](c1ccc(C#N)cc1)N1C[C@H]2CC=CC[C@@H]2C1 170639829 JILONVHKFHHJDM-KBRIMQKVSA-N 252.361 3.517 30 50 CHEA CCO[C@H](C)c1ccc(-c2cccc(C#N)n2)cc1 1506401638 FNBNHHWIHCDDOA-GFCCVEGCSA-N 252.317 3.718 30 50 CHEA CCc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 5287368 VRSCRTFMCNUMPA-MHWRWJLKSA-N 270.288 3.613 30 50 CHEA Cc1ccc([C@@]2(CC#N)CCO[C@@H](C(C)C)C2)cc1 2867452 ZVDWJYFFCODMKL-SJORKVTESA-N 257.377 3.982 30 50 CHEA CCc1c(C)sc(NC(=O)Cc2ccccc2C)c1C#N 6698722 KFGMXVRVWSHHBW-UHFFFAOYSA-N 298.411 3.980 30 50 CHEA C#CC(CC)(CC)NC(=O)Nc1ccccc1Cl 6725321 WVQRWHOHXLZCST-UHFFFAOYSA-N 264.756 3.654 30 50 CHEA Cc1sc(NC(=O)c2c(F)cccc2F)c(C#N)c1C 1055371 UGYFZOJEZAQQHF-UHFFFAOYSA-N 292.310 3.767 30 50 CHEA Clc1ccc(/C=N/N=c2/[nH]c3ccccc3s2)cc1 4785465 YCWULWONUYQQCB-CXUHLZMHSA-N 287.775 3.818 30 50 CHEA Cc1cccc(N/C(S)=N/c2ccccn2)c1C 8689996 RJZBINCECOVLGV-UHFFFAOYSA-N 257.362 3.728 30 50 CHEA CCOC(=O)CCCCCCCB1OC(C)(C)C(C)(C)O1 170007108 JNWCVSVMDVWLPW-UHFFFAOYSA-N 298.232 3.982 30 50 CHEA CCCNC(=O)c1ccsc1/N=C/c1ccc(C)cc1 6399700 UYMUTUALSSDEHT-WOJGMQOQSA-N 286.400 3.947 30 50 CHEA Cc1cc(C#N)cc(N[C@@H]2C[C@@H](C)Oc3ccccc32)n1 450646733 FPIXAIWCMZANFU-IUODEOHRSA-N 279.343 3.586 30 50 CHEA C=CC[C@]1(CO)CCCN(Cc2ccc3occc3c2)C1 92045675 VUHYFKSMKAKVRH-SFHVURJKSA-N 285.387 3.583 30 50 CHEA COc1ccc(N/C(S)=N\c2ccc(F)cc2)cc1 143237 RUNCTPYJYOCBIB-UHFFFAOYSA-N 276.336 3.864 30 50 CHEA CCCCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12 13223615 WQVBCJCJRZCYIL-UHFFFAOYSA-N 284.359 3.775 30 50 CHEA CC(C)c1ccccc1OCC(=O)Nc1ccc(C#N)cc1 359104 SXVQPICUCAPKGT-UHFFFAOYSA-N 294.354 3.699 30 50 CHEA C[C@]12CCC(=O)C=C1C=C[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 254013586 UMDCOKNNLDEKJB-HMSXXHTOSA-N 286.415 3.655 30 50 CHEA C=CCNC(=O)CC(c1ccccc1)c1ccccc1 5899092 NYHQTCAVUFEULW-UHFFFAOYSA-N 265.356 3.511 30 50 CHEA O=[N+]([O-])c1ccccc1N/N=C1\C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 1875390435 UTONJOSADZOZTK-KCBGSYFKSA-N 285.347 3.819 30 50 CHEA CCc1ccc(C(=O)/C=C/Nc2cccc(O)c2)cc1 101716043 HUNILBOWNWBDHL-ZHACJKMWSA-N 267.328 3.763 30 50 CHEA N#Cc1cccc(-c2nccn2-c2ccc(F)c(F)c2F)c1 72438794 BGUGRTNWPVUUFB-UHFFFAOYSA-N 299.255 3.828 30 50 CHEA C=CCn1c([C@@H](C)Oc2ccc(C)cc2C)n[nH]c1=S 15933433 UDQYETXTCVTUKW-GFCCVEGCSA-N 289.404 3.884 30 50 CHEA N#CC(C#N)[C@H](CC(=O)c1ccccc1)c1cccs1 407477 AODUFQZOKUAUPI-AWEZNQCLSA-N 280.352 3.768 30 50 CHEA CCCCCCCc1[nH]c2ccccc2c(=O)c1O 8436860 CEIUIHOQDSVZJQ-UHFFFAOYSA-N 259.349 3.747 30 50 CHEA biogenic,in-vitro C[C@@H](c1cccc(-c2ncccc2C#N)c1)N1CCCC1 426738996 FNGPAVGQSDKYKM-AWEZNQCLSA-N 277.371 3.777 30 50 CHEA C=CCOc1cccc(NC(=O)c2cccs2)c1 4856938 TVCKSVFPXCAHIA-UHFFFAOYSA-N 259.330 3.565 30 50 CHEA N#Cc1ccc2[nH]c(-c3ccc4[nH]ccc4c3)nc2c1 55358876 LPXPUVLSBKPMJI-UHFFFAOYSA-N 258.284 3.583 30 50 CHEA C1=C[C@@H]2C=C[C@@H]3[C@H]2[C@H]1C[C@@]31O[C@]12C[C@@H]1C=C[C@@H]3C=C[C@@H]2[C@@H]31 257355392 ALTBPBKUUKCVED-MRHFAZSRSA-N 276.379 3.510 30 50 CHEA COc1ccc(OC)c(/C=N/c2ccc(C)cc2)c1 2171617 VJCDRUUUTBOCBX-GZTJUZNOSA-N 255.317 3.763 30 50 CHEA CN(C)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1 191639 OZRILDJFQSECBV-DTQAZKPQSA-N 277.367 3.965 30 50 CHEA CC1(C)[C@H]2CC[C@]13O[C@H]3C[C@H]1CCCC[C@H]1C(=O)C2 71786503 RIWWPTPGOLXNKF-JINKPPJBSA-N 262.393 3.730 30 50 CHEA CC(C)(C)c1nc(C#N)c(NCCc2ccc(F)cc2)o1 227154841 GTTBKTGQRZOEKX-UHFFFAOYSA-N 287.338 3.637 30 50 CHEA COc1ccc(/C=C/C(=O)c2cccc(Cl)c2O)cc1 4252513 GXTLVZFVBHRTIZ-JXMROGBWSA-N 288.730 3.950 30 50 CHEA CC(=C=CC(C)(C)/C=N/n1cnnc1)CCC=C(C)C 5725996 PEGJGSLJWNMDDX-YBFXNURJSA-N 272.396 3.986 30 50 CHEA C(/C=C/c1ccccc1)=N/N1CCN(c2ccccc2)CC1 15685285 DRZKQZGSCHQABC-WAYKPHQQSA-N 291.398 3.508 30 50 CHEA CC1(C)C[C@@H]([C@H](CC#N)Cc2ccccc2)CCO1 209717 XIDXZWBPVXHTDH-CVEARBPZSA-N 257.377 3.964 30 50 CHEA C#C[C@@](C)(CC)NC(=O)c1ccc(Cl)c(Cl)c1 100185 GRKYZYLKOSJCER-ZDUSSCGKSA-N 270.159 3.525 30 50 CHEA N#C[C@H](C(=O)c1ccccc1Cl)c1nc2ccccc2[nH]1 162464 ROQZDYUDIBWRFI-LLVKDONJSA-N 295.729 3.706 30 50 CHEA N#CCCN(Cc1ccccc1)C(=S)Nc1ccccc1 2313442 OPIVGFAECGWYPU-UHFFFAOYSA-N 295.411 3.799 30 50 CHEA COc1ccc(/C=C2\CCc3cc(O)ccc3C2=O)s1 221885862 WUJBOKYXHNZXBF-PKNBQFBNSA-N 286.352 3.675 30 50 CHEA C(#CCO[C@H]1CCCCO1)CCCc1ccccc1 44123433 TULMLJVKHLXRDR-QGZVFWFLSA-N 258.361 3.556 30 50 CHEA C=CCC(O)(CC=C)[C@H](C)Nc1nnc(C)c2ccccc12 1529102150 YLVUJNYNXFSBOZ-AWEZNQCLSA-N 297.402 3.622 30 50 CHEA COc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1F 1857799892 LILMPIXKWFNERV-UHFFFAOYSA-N 293.301 3.559 30 50 CHEA Cc1nc(-c2ccccc2)nc(N/N=C/c2ccco2)c1C 4947159 OEUNAHCSDHOGQZ-WOJGMQOQSA-N 292.342 3.799 30 50 CHEA CCCCCCCCCC(=O)OCc1cc(=O)c(O)co1 101172395 QTIUGCJXNKJRBK-UHFFFAOYSA-N 296.363 3.529 30 50 CHEA O=C1/C(=C/c2ccccc2Cl)COc2ccccc21 1630133 HYXCHJLRQNCZCW-FMIVXFBMSA-N 270.715 3.999 30 50 CHEA C[C@H](Nc1ncnc2cccc(F)c12)c1cccc(C#N)c1 170644293 ZUOSHLPORAGHFR-NSHDSACASA-N 292.317 3.814 30 50 CHEA C=CCCCC(=O)Nc1nc2ccc(OCC)cc2s1 5953749 MGUGXZPRYXPQDD-UHFFFAOYSA-N 290.388 3.990 30 50 CHEA Cc1ccc(Nc2nc(Cl)c(/C=N/O)s2)cc1 2325709118 UXMXJZBEZPURKE-AWNIVKPZSA-N 267.741 3.657 30 50 CHEA C=C1CCc2c([nH]c3ccc(OCC(C)C)cc23)C1=O 442831 ZWJPRXUXVGPEJZ-UHFFFAOYSA-N 269.344 3.888 30 50 CHEA C#Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1 4088098 RWSZFJIDFJZZCH-UHFFFAOYSA-N 255.704 3.574 30 50 CHEA CO[C@H](/C(O)=N/[C@H]1CC12CCCCC2)c1ccc(O)cc1 329536136 ZXMWIFFMAOKPSK-GJZGRUSLSA-N 289.375 3.759 30 50 CHEA N#CCC[C@@H](C#N)CN1CCC[C@H](c2ccc(F)cc2)CC1 378500894 YKANLMUMBYJQEZ-HOTGVXAUSA-N 299.393 3.839 30 50 CHEA CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(=S)[nH]1 1293747 VDXISBWHJGJYKM-UHFFFAOYSA-N 260.284 3.932 30 50 CHEA CC[C@@H](/N=C(\C)O)c1cccc(Br)c1 4957767 NYGSOGIHDAMKOB-LLVKDONJSA-N 256.143 3.877 30 50 CHEA C=CCN(C)C(=O)c1ccc(Oc2ccc(OC)cc2)cc1 55255935 MVTXGAZVQVNUSJ-UHFFFAOYSA-N 297.354 3.746 30 50 CHEA CC(C)(C)c1cc(CSc2cc(C#N)ccn2)no1 253429290 CHGGNEZOOUQFIH-UHFFFAOYSA-N 273.361 3.531 30 50 CHEA N#Cc1ccccc1-c1nccn1-c1cccc2cccnc12 72158161 XMTRZAKUJYWPLF-UHFFFAOYSA-N 296.333 3.959 30 50 CHEA CC[C@H](CC#N)N[C@H](C)CC[C@@H]1CC1(Cl)Cl 583651190 ISHIJTHFJVUHCB-GMTAPVOTSA-N 263.212 3.631 30 50 CHEA C=CCc1cc(C)ccc1OCCN1CCC(C)CC1 4845319 DFGRGVVSFKIDFV-UHFFFAOYSA-N 273.420 3.834 30 50 CHEA C/C(=N\Nc1cccc2cccnc12)c1ccc(N)cc1 5223111 HSYPSUYBPAOGKB-UDWIEESQSA-N 276.343 3.653 30 50 CHEA C#Cc1ccc([C@H]2CCCN2C(=O)c2ccc(C)o2)cc1 1875313864 ZHDABDXWPDPIAV-MRXNPFEDSA-N 279.339 3.547 30 50 CHEA COc1ccc(NC(=O)N[C@@H](C)C2=CCCCC2)cc1C#N 96153532 UQGHKWXWZZETJR-LBPRGKRZSA-N 299.374 3.577 30 50 CHEA CC(C)(C)[C@@H]1CCCN(Cc2c[nH]c(C#N)c2)CC1 1506408185 VMDQEPFJGULRAO-CQSZACIVSA-N 259.397 3.535 30 50 CHEA Cc1ccc(C(=O)/C=C/c2cncn2C(C)C)cc1[N+](=O)[O-] 864086110 BMUZQWYSSLBQFH-VOTSOKGWSA-N 299.330 3.577 30 50 CHEA Cc1ccc([C@]2(CC#N)CCO[C@@H](C(C)C)C2)cc1 477145 ZVDWJYFFCODMKL-IAGOWNOFSA-N 257.377 3.982 30 50 CHEA CC(C)(C)OC(=O)n1cc(CC#N)c2ccc(F)cc21 115637069 IGEXLMJUNKYYSO-UHFFFAOYSA-N 274.295 3.630 30 50 CHEA Cc1ccc(-c2n[nH]cc2-c2nc3cc(C#N)ccc3[nH]2)cc1 67895758 KJZRJBWSYSPJSF-UHFFFAOYSA-N 299.337 3.800 30 50 CHEA CCCC[C@@H](NC(=O)c1ccccc1C#N)c1cccnc1 222810939 BJMACCQOGNSQCN-QGZVFWFLSA-N 293.370 3.615 30 50 CHEA O=C(/C=C/c1cccc(Br)c1)c1ccc[nH]1 4185325 LCYMZLZXIPGGPA-VOTSOKGWSA-N 276.133 3.673 30 50 CHEA C=CCc1ccccc1OCCOc1ccccc1C=O 2875488 RFISNDDSTRJURN-UHFFFAOYSA-N 282.339 3.685 30 50 CHEA N#Cc1nc(-c2ccccc2)cc(-c2ccccc2)n1 431589 XZXHCQXTYFAJQQ-UHFFFAOYSA-N 257.296 3.682 30 50 CHEA C=CCSc1nc2ccccc2c(=O)n1-c1ccccc1 2262170 BENXZFJLZSNAIO-UHFFFAOYSA-N 294.379 3.664 30 50 CHEA CCc1c(C)sc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c1C#N 101835954 CLEGJDSKJZIAPJ-GMXVVIOVSA-N 288.416 3.865 30 50 CHEA CC(C)Nc1oc(COc2ccc(Cl)cc2)nc1C#N 1775975338 HMHKGRWPSNKBAY-UHFFFAOYSA-N 291.738 3.599 30 50 CHEA N#C[C@H]1CCCc2c1[nH]c1ccc(Br)cc21 188820 NDVVCBGPWQMFDQ-MRVPVSSYSA-N 275.149 3.874 30 50 CHEA C=CCOc1cccc(C(=O)N[C@@H](C)c2ccccc2)c1 4868632 LTMPPYLSNYBZLM-AWEZNQCLSA-N 281.355 3.742 30 50 CHEA COc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1 516963 KBXXRLKOQDYBQW-SFQUDFHCSA-N 254.333 3.512 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc1 5569673 IUDSCELTEHFRGO-AWNIVKPZSA-N 281.355 3.657 30 50 CHEA CCCOc1ccccc1C(=O)Nc1cccc(C#N)c1 6730541 FAGLCRHJIWNFJA-UHFFFAOYSA-N 280.327 3.599 30 50 CHEA C#CCSc1ncc(-c2ccc(Cl)cc2)cn1 3133750 ITCQVUUKVAKJIV-UHFFFAOYSA-N 260.749 3.522 30 50 CHEA C=CCc1cc(-c2nc3ccccc3[nH]2)cc(OC)c1O 55088183 QWVJDZVAPAZHSH-UHFFFAOYSA-N 280.327 3.673 30 50 CHEA CC[C@H](NC(=O)c1cccc(C#N)c1)c1nc(C)c(C)s1 67769759 OWSNWRYFDXCVEF-AWEZNQCLSA-N 299.399 3.513 30 50 CHEA Cc1cc(C(F)(F)F)ccc1CNc1ccc(C#N)nc1 302730020 VGKBMJPNGVPDRN-UHFFFAOYSA-N 291.276 3.893 30 50 CHEA CC1(C)OB(Cc2cccc(Cl)c2)OC1(C)C 169746168 HSRXSXFASWKTMZ-UHFFFAOYSA-N 252.550 3.514 30 50 CHEA in-vitro CC(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1 282422 SDQPEVPMZCICME-RIYZIHGNSA-N 274.301 3.610 30 50 CHEA CCOc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1 578964 LRPLZANCMKSCEG-UHFFFAOYSA-N 264.284 3.621 30 50 CHEA N#Cc1cc2c(nc1SCc1ccncc1)CCCCC2 968930 OZVPEVRCYWFVNL-UHFFFAOYSA-N 295.411 3.909 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1OC 4949649 QTKUEXSSQYRHHA-WEVVVXLNSA-N 286.302 3.739 30 50 CHEA CCS[C@H](C)C[C@H]1C/C(=N/O)c2c(CC)noc2C1 100447722 KQTKQKSKKRBLDB-ULVWRBEMSA-N 282.409 3.509 30 50 CHEA COc1ccc([C@@H](CC#N)[C@H]2CCOC(C)(C)C2)cc1 80261 RFPAQGZYPUHWHW-GOEBONIOSA-N 273.376 3.898 30 50 CHEA C=CC[C@H]1CC=C[C@@](CC=C)(C(O)(CC=C)CC=C)N1 5225272 AGDLMXLWDBLZLG-IRXDYDNUSA-N 273.420 3.679 30 50 CHEA CCCN/C(=C\C(=O)c1ccccc1)c1ccccc1 71772335 FDUWNOTVXLXJLA-VKAVYKQESA-N 265.356 3.910 30 50 CHEA Fc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S 1307146 HRZQDFFFRVKSRI-LICLKQGHSA-N 298.346 3.629 30 50 CHEA Cc1ccccc1N/N=C1\Sc2ccccc2C1=O 18152080 OZBQXRUPNMIPQE-ICFOKQHNSA-N 268.341 3.709 30 50 CHEA CC#CC(=O)N(C)[C@@H](C)c1ccc(-c2ccccc2)cc1 801163426 ULQURMUUAARZGO-HNNXBMFYSA-N 277.367 3.896 30 50 CHEA C=C(C)[C@H]1CC=C(CN(C)C[C@H](O)c2ccccc2)CC1 213485 XNHMFURBSNSIDA-HKUYNNGSSA-N 285.431 3.954 30 50 CHEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1[C@@H]1O[C@H]1C2=O 257345811 JORKPPZTZOSXIM-YSBHXRROSA-N 288.431 3.976 30 50 CHEA CCOC(=O)[C@@H](c1ccccc1)[C@@H](C#N)c1ccccc1 1908708294 DWRGTAMPMYUAPH-IRXDYDNUSA-N 279.339 3.641 30 50 CHEA CSc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1 436485 SROIEGZSISUDLM-UHFFFAOYSA-N 289.400 3.663 30 50 CHEA C=CCc1cc(C)ccc1OCCOCCNC(C)(C)C 3000914 BBORGHLPPYCKKA-UHFFFAOYSA-N 291.435 3.507 30 50 CHEA C=CCOc1ccc(NC(=O)c2ccc(C)cc2)cc1 6703990 VQECLSMCXMLUPN-UHFFFAOYSA-N 267.328 3.812 30 50 CHEA CCOc1ccc(/C=N/c2ccc(Cl)cn2)cc1 100243483 KLSOUWSFTCJCTD-CXUHLZMHSA-N 260.724 3.884 30 50 CHEA Cc1ccc(C[C@H](C#N)Sc2ncccc2C)cc1 286602421 SZNMPCTZPNKMBJ-OAHLLOKOSA-N 268.385 3.925 30 50 CHEA CC(C)(C#N)c1ccc(-c2cc(C3CC3)ncn2)cc1 97495395 MRPGUSNIOSXBOI-UHFFFAOYSA-N 263.344 3.822 30 50 CHEA N#Cc1cn(-c2ccccc2F)nc1-c1ccccc1 95627619 GUOWJTMRXPRPAM-UHFFFAOYSA-N 263.275 3.550 30 50 CHEA C=CCCSc1nc(Cc2ccccc2)c(C)[nH]1 170635122 UOEHEPFDPNOPPZ-UHFFFAOYSA-N 258.390 3.977 30 50 CHEA N#Cc1cccc(COc2ccc(Br)cc2)c1 471994 AWDQMNDLSRSDKN-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA N#C[C@H]1C(=S)N=C(c2cccs2)C=C1C(F)(F)F 101443102 JCYGVBUIQRLCIW-ZCFIWIBFSA-N 286.303 3.507 30 50 CHEA N#C[C@@H]1C(=S)N=C2CCCCC2=C1c1cccs1 4006102 LOUSEPGPKODDTK-JTQLQIEISA-N 272.398 3.997 30 50 CHEA C/C(=N\Nc1cc(Cl)ncn1)c1ccc(Cl)cc1 222078290 RDCGPMFVAVPYOY-CAOOACKPSA-N 281.146 3.620 30 50 CHEA O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1 3874879 FYEHYMARPSSOBO-UHFFFAOYSA-N 290.318 3.595 30 50 CHEA biogenic,in-vitro CC1(C)OB(C2=C[C@H]3Nc4ccccc4[C@@H]3C=C2)OC1(C)C 196303797 UBQPHWGKMRPRFB-GOEBONIOSA-N 295.191 3.692 30 50 CHEA CC(C)(C)OC(=O)N[C@](C)(CS)Cc1ccccc1F 685950462 QTNQQHHRDNAHDK-HNNXBMFYSA-N 299.411 3.581 30 50 CHEA N#Cc1cn(CCOc2ccccc2F)c2ccccc12 34115 IVOXOYGHPHAHHR-UHFFFAOYSA-N 280.302 3.731 30 50 CHEA Cc1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1 434167 FYCHQHNRAGKTNF-UHFFFAOYSA-N 262.308 3.543 30 50 CHEA Cc1ccc([C@@H](C)Cc2nc3cc(C#N)ccc3[nH]2)o1 55325299 WNFLWDSOVSRUOR-JTQLQIEISA-N 265.316 3.682 30 50 CHEA CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@@H](N)CO 84643234 RTQVJTLVVBJRJG-NZDSQIAKSA-N 297.483 3.700 30 50 CHEA N#Cc1ccccc1NC(=O)c1cc2c(s1)CCCC2 6698720 DZWZIBIRXMJBDX-UHFFFAOYSA-N 282.368 3.751 30 50 CHEA Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1C 5292565 SJJMKNWDZZOTBG-AWEZNQCLSA-N 294.354 3.581 30 50 CHEA Cc1ccc(N/N=C/c2ccc(N(C)C)cc2)cc1 4528848 GVNNFXLGWOYKHF-SFQUDFHCSA-N 253.349 3.507 30 50 CHEA COc1ccc(C(=O)/C=C\c2ccc(N3N=N3)cc2)cc1 4532213 RKJYOHXKHUNKNA-WCIBSUBMSA-N 279.299 3.694 30 50 CHEA CC[C@@H](C)N1C(=NCc2ccccc2)NC[C@H]1c1ccco1 1875278854 OOSRHCMGDMUPIR-ZBFHGGJFSA-N 297.402 3.581 30 50 CHEA C=CCOc1ccc(CNc2cccc(C(=O)O)c2)cc1 2861642 YSBKLOYVWAFTSW-UHFFFAOYSA-N 283.327 3.562 30 50 CHEA Cc1ccccc1[C@@H]1C[C@H](C)N(C[C@@H](C#N)CCC#N)C1 247448110 YRHWYOMJQGYPPD-GVDBMIGSSA-N 281.403 3.616 30 50 CHEA Cc1ccsc1-c1cc(-c2cc[nH]c2)nc(N)c1C#N 71750686 MMQNOUFBSUTULH-UHFFFAOYSA-N 280.356 3.568 30 50 CHEA C=CC[C@]1(CO)CCCN(Cc2ccc(F)cc2Cl)C1 91665014 DCKJLSRDJFLEMJ-INIZCTEOSA-N 297.801 3.630 30 50 CHEA Cc1ccccc1NC1=C(Cl)C(=O)c2ccccc2C1=O 1726921 YAYFVDVCXXGDPM-UHFFFAOYSA-N 297.741 3.937 30 50 CHEA C=CCNC(=S)N(CCCCC)CCCCC 2166635 ZLPVWTPZWLRKHZ-UHFFFAOYSA-N 256.459 3.729 30 50 CHEA C=CCn1c(=O)n(/C=C/C)c2cccc3cccc1c32 2819146 NPEYKIQWQKYYPX-UUILKARUSA-N 264.328 3.633 30 50 CHEA Oc1cccc(/N=C/c2cc(Br)ccc2O)c1 100463427 STRJPBTXRHDIKD-OVCLIPMQSA-N 292.132 3.611 30 50 CHEA CCCCCCC[C@H]1C[C@@H](NC(C)=O)C[C@@H](CC)O1 1565511701 SCQZCDJIBDNFBX-XHSDSOJGSA-N 269.429 3.809 30 50 CHEA CC(C)(CC#N)CNC(=O)c1csc2ccccc12 315788236 NPIYHRSYVPJXJE-UHFFFAOYSA-N 272.373 3.571 30 50 CHEA N#Cc1cc(F)c(N2CCC=C(c3ccncc3)C2)c(F)c1 343930228 RTWIMEMWNKWYFZ-UHFFFAOYSA-N 297.308 3.525 30 50 CHEA CC1(C)OB(C=C2CCC(F)(F)CC2)OC1(C)C 575600453 WRDOUMZACBBSSN-UHFFFAOYSA-N 258.117 3.754 30 50 CHEA O=Cc1cc(F)ccc1OC(C(F)(F)F)C(F)(F)F 169725261 PNUHDZVQENYSOQ-UHFFFAOYSA-N 290.134 3.510 30 50 CHEA C=CCN(Cc1ccco1)C(=O)[C@@H]1C[C@H]1c1ccccc1 65385023 MUNIVVPJYONSIJ-DLBZAZTESA-N 281.355 3.598 30 50 CHEA C[C@@H](Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-])c1ccccc1 4622906 SDPKTRZDDFHWNB-LLVKDONJSA-N 292.298 3.511 30 50 CHEA Cc1ccc(C[C@@H](CS)NC(=O)OC(C)(C)C)cc1C 685950781 ZDBGAMLETDZBJK-AWEZNQCLSA-N 295.448 3.669 30 50 CHEA C=CCNC(=O)[C@@H](Sc1ccccc1)c1ccccc1 5899139 MCWZKEOTIFQDNS-INIZCTEOSA-N 283.396 3.822 30 50 CHEA O=C1C=C[C@H]2[C@@H](c3ccccc3)C[C@H]1N2c1ccccc1 106867960 IEQKLGVOPUEECG-FGTMMUONSA-N 275.351 3.557 30 50 CHEA N#Cc1ccnc(Oc2ccccc2CN2CCCCC2)c1 67867736 UABAIONIIMITLU-UHFFFAOYSA-N 293.370 3.731 30 50 CHEA C[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1cn2ccccc2c1C#N 240465882 GBBUTSGEHDRZJU-RVKKMQEKSA-N 293.414 3.964 30 50 CHEA O=C(O)Cc1ccccc1/N=C/c1ccccc1Cl 43761128 OGRWTFARUMMHOL-LICLKQGHSA-N 273.719 3.718 30 50 CHEA N#CC1(c2cccc(Br)c2F)CCCC1 259631871 CFXLFPGYPVEKMQ-UHFFFAOYSA-N 268.129 3.924 30 50 CHEA Fc1c(F)c(F)c(OCC(F)(F)C(F)F)c(F)c1F 2530895 YXQDEALNNYDUIZ-UHFFFAOYSA-N 298.104 3.661 30 50 CHEA in-vitro N#Cc1cc(F)cc(CN[C@]2(c3ccccc3)C[C@@H](F)C2)c1 2325763721 ZIJKROXWEUTWHF-IYARVYRRSA-N 298.336 3.814 30 50 CHEA O=C(/C=C(O)/C(O)=C/C(=O)c1ccccc1)c1ccccc1 100297010 YORIHZSVRUBUIT-WHYMJUELSA-N 294.306 3.636 30 50 CHEA Cc1oc(-c2ccccc2)c(C(=O)N[C@@H](C#N)C2CC2)c1C 189689746 AJGGXDOCOIWFIP-HNNXBMFYSA-N 294.354 3.595 30 50 CHEA CC(C)Oc1cncc(/C(O)=N/[C@@]2(C)CC=CCC2)c1 331338379 JKBOKFXSZSDBBV-INIZCTEOSA-N 274.364 3.672 30 50 CHEA C=CCN(CC=C)Cc1nc(-c2cccc(F)c2)oc1C 20454489 DSWLCLVWVVQCOT-UHFFFAOYSA-N 286.350 3.963 30 50 CHEA O=C1C=C(O)C[C@H](c2cccc(C(F)(F)F)c2)C1 215742122 VTLOBHLHXMJGIL-VIFPVBQESA-N 256.223 3.594 30 50 CHEA N#C[C@@H]1CCCN(Cc2cccc(Cl)c2Cl)C1 97546679 KSVLNQGXTAJSJL-JTQLQIEISA-N 269.175 3.729 30 50 CHEA CC(=O)/C=C/c1ccc2c(c1)C(C)=CC(C)(C)N2C 253495648 MMVNNESDOYZBQH-VOTSOKGWSA-N 255.361 3.921 30 50 CHEA C[Si](C)(C)C#Cc1ccccc1Br 169744011 FABNGXSCLHXUOH-UHFFFAOYSA-N 253.215 3.678 30 50 CHEA Cc1nc(SCc2ccccc2C#N)nc2c1CCCC2 6701345 STAOVPWAWOHXIQ-UHFFFAOYSA-N 295.411 3.828 30 50 CHEA C=C(C)CCC[S@](=O)c1nc2ccccc2s1 43199220 RIRKTLSGEFPFTO-QGZVFWFLSA-N 265.403 3.760 30 50 CHEA Cc1cc(C(=O)NC2(C#N)CC2)sc1-c1ccccc1 565175033 VPLXKWLNIFOBDE-UHFFFAOYSA-N 282.368 3.510 30 50 CHEA Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1 19143768 KIPKXEGRUKWTAI-UHFFFAOYSA-N 277.371 3.780 30 50 CHEA aggregator C=CCn1c([C@@H](C)Oc2cc(C)cc(C)c2)n[nH]c1=S 6527787 UUFKAPQFGWNOPJ-GFCCVEGCSA-N 289.404 3.884 30 50 CHEA in-vitro C/C(=N\Nc1ccccc1)c1cc(Cl)ccc1O 100066983 JFBPXTKSRDRZFA-MHWRWJLKSA-N 260.724 3.882 30 50 CHEA C[C@@H](CCCC(C)(C)O)CCN1CCC(C)(C#N)CC1 826679677 NZCMYTWOYSWGHV-HNNXBMFYSA-N 280.456 3.579 30 50 CHEA Cc1cccc2ncnc(N[C@@H](C)c3cccc(C#N)c3)c12 170652386 DUXCEKJEJQOEMQ-ZDUSSCGKSA-N 288.354 3.983 30 50 CHEA C=CCn1c(Cc2cccc3ccccc23)n[nH]c1=S 5685797 OPLXIHRJLATBRU-UHFFFAOYSA-N 281.384 3.871 30 50 CHEA Cc1c(CC(C)C)nc(N)c(C#N)c1-c1ccccc1 19608436 GBNRFZRZBGGHHB-UHFFFAOYSA-N 265.360 3.709 30 50 CHEA Cc1ccc(-c2nc(-c3ccccc3)nc(O)c2C#N)cc1 8762155 JHDFNPWGICFHQU-UHFFFAOYSA-N 287.322 3.696 30 50 CHEA CC1(C)CCCN(Cc2coc3ccccc23)[C@H]1C#N 225586825 VYPQSVABLVHIDP-INIZCTEOSA-N 268.360 3.947 30 50 CHEA N#CCCc1cc(Cl)c(CCC#N)cc1Cl 3132310 GUXVGVHSHPKXJJ-UHFFFAOYSA-N 253.132 3.906 30 50 CHEA CN/N=C1/CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 137407050 SBVFQTNRIXLYNI-GMRMNPLPSA-N 298.430 3.824 30 50 CHEA C=C(C)c1ncc(-c2ccccc2OC[C@@H]2CCOC2)cn1 863972946 XJIMFWXVFKMPLN-CQSZACIVSA-N 296.370 3.592 30 50 CHEA N#Cc1ccc(/C=C/c2coc(-c3ccccc3)n2)nc1 408513089 ZIIPJZMDBRZCTN-CMDGGOBGSA-N 273.295 3.779 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccccc2C)c(OC)c1 4010115 DKEHFCGFAAZJAQ-DHZHZOJOSA-N 282.339 3.908 30 50 CHEA Cc1ccc(-c2cs/c(=N\N=C/c3ccccc3)[nH]2)cc1 32511900 ONPTVNXRVFJCCX-WQRHYEAKSA-N 293.395 3.986 30 50 CHEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 253498975 RSIHSRDYCUFFLA-HMSXXHTOSA-N 286.415 3.655 30 50 CHEA in-vitro Cc1cccc(C[C@]2(C)CCCN2c2ccnc(C#N)c2)c1 1307177316 QMBNPIZZYDRBKW-IBGZPJMESA-N 291.398 3.863 30 50 CHEA Cc1cscc1C(=O)N[C@@](C)(C#N)CCc1ccccc1 176586648 HRGGPWVOOBWUCX-QGZVFWFLSA-N 298.411 3.701 30 50 CHEA Cc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 12954382 VFNVMOXZNIOBKS-IZZDOVSWSA-N 267.284 3.799 30 50 CHEA FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)Cl 95671276 LGBGVSJBKFDYKH-UHFFFAOYSA-N 270.934 3.920 30 50 CHEA Cc1cccc(NC(=O)ON=C(Cl)C(C)C)c1 245255612 JDHTWBLVIOBGGM-UHFFFAOYSA-N 254.717 3.752 30 50 CHEA O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccsc1 5022572 BWQKYTZAXKTZAZ-XYOKQWHBSA-N 286.381 3.640 30 50 CHEA CCN(/C=N/c1sc2c(c1C#N)CCCC2)CC 13387917 UYXCKQDXQWRYTN-MHWRWJLKSA-N 261.394 3.500 30 50 CHEA CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 4795985 GQDGOHVEZIYAJL-ICFOKQHNSA-N 269.304 3.821 30 50 CHEA C[C@@H](Nc1ncnc2ccc(F)cc12)c1cccc(C#N)c1 170644298 YSVSHETUTBLADU-LLVKDONJSA-N 292.317 3.814 30 50 CHEA CCOC(=O)C(CC)(CC)C(=O)/C=C/c1ccc(F)cc1 2291837 BMRIRMCUQMPXRS-FMIVXFBMSA-N 292.350 3.778 30 50 CHEA N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1 5863108 JPILGPVACOGYCS-UHFFFAOYSA-N 273.679 3.863 30 50 CHEA O=C1CS/C(=N\c2ccccc2)N1C1CCCCC1 15012411 OLEGOQMWZLEAEP-NXVVXOECSA-N 274.389 3.582 30 50 CHEA COc1ccccc1NC(=O)ON=C1CCCCC1 4774893 DGEMIYAJOWGVOV-UHFFFAOYSA-N 262.309 3.564 30 50 CHEA C=CCn1c(-c2csc3c2CCCC3)n[nH]c1=S 6492927 ACSLHLWGQNHDRT-UHFFFAOYSA-N 277.418 3.734 30 50 CHEA CSc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1 33557 AOZSYCFAFQYRPY-RVDMUPIBSA-N 295.363 3.753 30 50 CHEA COc1cccc(C(O)=Nc2nc(-c3ccccc3)co2)c1 328589920 RPYLVNFEAIYGGA-UHFFFAOYSA-N 294.310 3.987 30 50 CHEA C#CCN(C)CC1=Cc2ccccc2Oc2ccccc21 33943510 QLMMOGWZCFQAPU-UHFFFAOYSA-N 275.351 3.898 30 50 CHEA investigational N#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@@H]4[C@@H]5C=C[C@H]6[C@@H]1[C@H]2[C@@H]([C@@H]65)[C@@H]43 253614279 OGHCMZRVEOKIBU-PNJYOBFISA-N 290.410 3.626 30 50 CHEA C=CC[C@H](Cc1ccc(Cl)cc1)C(=O)OCC 214483358 BCZALDKQIYLJAS-GFCCVEGCSA-N 252.741 3.638 30 50 CHEA O=C1C(=Cc2c[nH]c3ccccc23)C(=O)c2ccccc21 76030 XKPKACXWCATSFM-UHFFFAOYSA-N 273.291 3.631 30 50 CHEA CC(C)(C)c1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1 4542503 RWYPGKDMTRKWQV-UHFFFAOYSA-N 288.798 3.808 30 50 CHEA Cc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)s1 4713031 LZKUKRHYIAJORK-VMPITWQZSA-N 273.313 3.861 30 50 CHEA C=CCSC1=N/C(=C\c2ccccc2F)C(=O)S1 4845410 YMMGDDQWPYBLQZ-FLIBITNWSA-N 279.361 3.715 30 50 CHEA Cc1ccc(Sc2nc3sccn3c2C#N)cc1 1400671 FLXFIYQJNGTOQC-UHFFFAOYSA-N 271.370 3.727 30 50 CHEA Fc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1Cl 571195 JEBONEKSBRBKNI-REZTVBANSA-N 277.682 3.958 30 50 CHEA C=CCn1c(S)nnc1-c1csc(C(C)C)c1 2569134 WNICEKMPAJLPJV-UHFFFAOYSA-N 265.407 3.605 30 50 CHEA C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 3875992 OZYUPQUCAUTOBP-QXAKKESOSA-N 283.415 3.637 30 50 CHEA metabolite,world C=CCOc1ccccc1CN(C)CCc1ccccc1 23281346 YIEKYRDRKSVIDQ-UHFFFAOYSA-N 281.399 3.926 30 50 CHEA CSc1cccc(CN2CCC(C)(C#N)CC2)c1 216217679 WUDPVOAWWZVXDI-UHFFFAOYSA-N 260.406 3.534 30 50 CHEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1[C@@H]1O[C@@H]1C2=O 257345810 JORKPPZTZOSXIM-UHPQUHDSSA-N 288.431 3.976 30 50 CHEA N#CCc1ccc(NC(=O)Nc2ccc(F)cc2)cc1 16552528 AZLIIDMHSJROQQ-UHFFFAOYSA-N 269.279 3.536 30 50 CHEA C/C(=N\Nc1cc(C)nc(C)n1)[C@@H]1C[C@H]1c1ccccc1 585145943 AJCDGVJEVHKQMV-BXRKRMDBSA-N 280.375 3.685 30 50 CHEA O=C(/C=C/c1ccccc1)/C=C/c1ccc2c(c1)OCO2 2155723 LZQONVNSDHINSR-KZZDLZNXSA-N 278.307 3.711 30 50 CHEA O=C1C(=C/C=C/c2ccccc2)C(=O)c2ccccc21 208358 BFEMTHSFMLXVSA-RMKNXTFCSA-N 260.292 3.705 30 50 CHEA N#CCCN(Cc1ccccc1)C(=O)Nc1ccccc1 4325146 ZIKNZYCQMAHVNP-UHFFFAOYSA-N 279.343 3.634 30 50 CHEA CC(C)[C@@H]1CC[C@@H]2C[C@@H]3O[C@@]34CC[C@@H](CC(=O)[C@H]12)C4 71786492 VSBUDEPPTQGEIN-ASANIRNASA-N 262.393 3.585 30 50 CHEA CCCc1cc(=O)[nH]c(/C(=C\c2cc(C#N)cs2)CC)n1 193618758 IREAMCZGLYMBCE-GHXNOFRVSA-N 299.399 3.606 30 50 CHEA CSc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1 5019879 ZCKNIVKQPZMYLF-NYYWCZLTSA-N 269.369 3.887 30 50 CHEA C=CCn1c(COc2cccc3ccccc23)n[nH]c1=S 5817012 JTKDKYBPLTVNBW-UHFFFAOYSA-N 297.383 3.859 30 50 CHEA Brc1ccc(/N=C2/CCCCCN2)cc1 13375928 WKAPZQBQPAHBJK-UHFFFAOYSA-N 267.170 3.643 30 50 CHEA Cc1ccc(/C=N/OCc2cccnc2)cc1C1CC1 2325770977 DZWKUKJKEJUKGZ-YBFXNURJSA-N 266.344 3.818 30 50 CHEA C=CCNCc1cc(OC)c(OC2CCCC2)cc1Cl 4858581 YTWVODSUNPENBM-UHFFFAOYSA-N 295.810 3.946 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(OC)c1 3997925 RQNVFNZPTFAPJZ-DHZHZOJOSA-N 282.339 3.908 30 50 CHEA biogenic Cc1ccc(NC(=O)O/N=C\c2ccc(F)cc2)cc1 4996505 NVQONXZSWWCABJ-YVLHZVERSA-N 272.279 3.717 30 50 CHEA N#Cc1c(-c2ccccc2)cc(CCC2CC2)nc1N 952993002 LDLLXWCKJMPACE-UHFFFAOYSA-N 263.344 3.545 30 50 CHEA C=C(C)COc1cccc(NC(=O)COc2ccccc2)c1 9823779 ZGWBIBYTXWQLSY-UHFFFAOYSA-N 297.354 3.659 30 50 CHEA N#C[C@@H](c1ccccn1)c1ncc(C(F)(F)F)cc1Cl 1385462 NHLFYQDLTPJOFM-VIFPVBQESA-N 297.667 3.804 30 50 CHEA CCc1nc(SCC(=O)C(C)(C)C)c(C#N)cc1C 49867 XGBZVFBGUMOHOY-UHFFFAOYSA-N 276.405 3.531 30 50 CHEA CC1=C(c2ccccc2)[C@](O)(c2ccccc2)[C@@H](C)C1=O 391475 VAAQGIJITBVELH-IFXJQAMLSA-N 278.351 3.567 30 50 CHEA O=C(O)c1ccccc1/N=C/c1c(O)ccc2ccccc12 4738063 QDRLBGYTPRZOPP-YBFXNURJSA-N 291.306 3.994 30 50 CHEA C=CCN(CC=C)C(=O)Nc1cccc(Cl)c1C 6699620 SSWRNEGVPURHJE-UHFFFAOYSA-N 264.756 3.854 30 50 CHEA C=C(C)COc1cccc(NC(=O)c2cccs2)c1 9823785 HCOCEUSTPZTARS-UHFFFAOYSA-N 273.357 3.955 30 50 CHEA CC(C)Oc1cncc(/C(O)=N/[C@]2(C)CC=CCC2)c1 331338380 JKBOKFXSZSDBBV-MRXNPFEDSA-N 274.364 3.672 30 50 CHEA CC(C)CNC1=CC(=O)C[C@@H](c2cccc(Cl)c2)C1 5062152 JWHDZSGBEPDVQI-ZDUSSCGKSA-N 277.795 3.916 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@H]3CCc4cc(O)ccc4C3=CC[C@@]21C 138159260 DUZHXWCAIBMQPI-YRPNKDGESA-N 294.394 3.522 30 50 CHEA in-vitro COc1cccc(NC(=O)ON=C2CCCCC2)c1 4583125 PMRHMSILBUODPJ-UHFFFAOYSA-N 262.309 3.564 30 50 CHEA C=CCOc1ccccc1NC(=O)COc1ccc(C)cc1 9815098 QQXPSWXBFIQRHS-UHFFFAOYSA-N 297.354 3.577 30 50 CHEA Cc1nc(C)c(/C(O)=N/[C@H](c2cccs2)C2CC2)o1 329829544 DSMNHTCQUXLOOQ-LBPRGKRZSA-N 276.361 3.809 30 50 CHEA N#Cc1cccc(-c2nnc(-c3ccc4ccccc4n3)o2)c1 1326182983 GUDVEALZGYLORB-UHFFFAOYSA-N 298.305 3.823 30 50 CHEA CC(C)(C)OC(=O)Nc1cc(Br)cc(C#N)c1 616567962 NPBHKIDFYBZJRB-UHFFFAOYSA-N 297.152 3.668 30 50 CHEA CCC/N=C(/S)Nc1cccc(C(F)(F)F)c1 8684779 NVUHOIBRJLGISV-UHFFFAOYSA-N 262.300 3.813 30 50 CHEA CC1(C)OB(C2=C[C@@H]3Nc4ccccc4[C@H]3C=C2)OC1(C)C 196303818 UBQPHWGKMRPRFB-ZBFHGGJFSA-N 295.191 3.692 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC)c1 4247292 DDEGWQCQTFQKBQ-JXMROGBWSA-N 286.302 3.739 30 50 CHEA biogenic COc1ccc2c(c1)CC/C(=C\c1ccccc1)C2=O 4472576 RTLPXDPVWAKOEQ-RVDMUPIBSA-N 264.324 3.908 30 50 CHEA C#CCC[C@H](NCC(C)(C)C[C@H](C)O)c1ccccc1 1875280321 SVPAPAJZJDRELR-RDJZCZTQSA-N 273.420 3.528 30 50 CHEA C=C(Cl)COc1cc2oc(=O)cc(C)c2cc1Cl 317292 IOCUPADTVGSEJA-UHFFFAOYSA-N 285.126 3.886 30 50 CHEA C=CCNC(=O)c1ccccc1SCc1ccccc1 4851187 CQYVSUUPLSNPGW-UHFFFAOYSA-N 283.396 3.895 30 50 CHEA COc1cccc([C@@H](C#N)[C@H](C#N)c2ccccc2)c1OC 25758874 YBHXSYSKNJRBNJ-HZPDHXFCSA-N 292.338 3.618 30 50 CHEA Cc1ccc(C[C@@H](C#N)Sc2ncccc2C)cc1 286602406 SZNMPCTZPNKMBJ-HNNXBMFYSA-N 268.385 3.925 30 50 CHEA COc1ccc(N/C(C)=C/C(=O)c2ccccc2)c(OC)c1 5018880 IGYMOWLQEUYMSK-ACCUITESSA-N 297.354 3.902 30 50 CHEA CC(C)(C)OC(=O)CN=C(c1ccccc1)c1ccccc1 56807 YSHDPXQDVKNPKA-UHFFFAOYSA-N 295.382 3.866 30 50 CHEA in-vitro COc1ccc(CO)cc1-c1cc(C#N)cc2ccccc12 2325817386 JZPUVMPWQPFZCQ-UHFFFAOYSA-N 289.334 3.879 30 50 CHEA C=CCNCCOCCOc1ccccc1-c1ccccc1 3003304 WGPDURCHWJDEIA-UHFFFAOYSA-N 297.398 3.525 30 50 CHEA Cc1ccc(/C(N)=N/OC(=O)CCC2CCCCC2)cc1 4845350 OLJGWJHVBVJQDB-UHFFFAOYSA-N 288.391 3.519 30 50 CHEA CC1=C(CC(=O)c2ccccc2)C(=O)c2ccccc2C1=O 1384957 QKJWXHMJMZXPLX-UHFFFAOYSA-N 290.318 3.655 30 50 CHEA C=CC[C@@H]1[C@H]2CC3(OCCO3)C(COC=C)=C2CC1(C)C 71786071 KYQBVYMYPUCYPH-LSDHHAIUSA-N 290.403 3.828 30 50 CHEA CC(C)(C)OC(=O)C(C)(C)/C=C/B1OC(C)(C)C(C)(C)O1 2325904099 ZHEOVVHMJPCKDI-ZHACJKMWSA-N 296.216 3.542 30 50 CHEA COc1ccc([C@H](C#N)[C@H](C#N)c2ccccc2)cc1 397084 BROIWEJXIAKVSL-SJORKVTESA-N 262.312 3.610 30 50 CHEA CCCCCCCOC(=O)C[n+]1csc2ccccc21 2870965 IZHAQPMGBBJVSO-UHFFFAOYSA-N 292.424 3.702 30 50 CHEA Cc1csc(N/N=C/c2ccc(C(F)(F)F)cc2)n1 3958948 MLACIFXVJXNENJ-OMCISZLKSA-N 285.294 3.916 30 50 CHEA C/C(=C\C(=O)c1ccccc1)Nc1ccccc1O 6492611 ZIIGWJIVVIJZMO-VAWYXSNFSA-N 253.301 3.591 30 50 CHEA C=CCOc1ccccc1CN(CC)Cc1ccccn1 55224908 MBZCCHKHXILDME-UHFFFAOYSA-N 282.387 3.669 30 50 CHEA Cc1cc(Cl)ccc1CNc1ccc(C#N)nc1 690438381 DRRQGABLHATEIG-UHFFFAOYSA-N 257.724 3.527 30 50 CHEA N#Cc1cccnc1/C=C/c1ccc2ccncc2c1 2325854367 ACRXZBGAOYIHPT-GQCTYLIASA-N 257.296 3.672 30 50 CHEA Cc1cccc(NC(=O)Oc2ccc(C#N)cc2)c1C 396754 HPCSLCBLBDAHDJ-UHFFFAOYSA-N 266.300 3.786 30 50 CHEA N#Cc1ccc(-c2cn3cccc(C(F)(F)F)c3n2)cc1 258837362 RONGFIJDRONUKQ-UHFFFAOYSA-N 287.244 3.892 30 50 CHEA c1ccc(N/N=C2/CCCc3ccccc3N2)cc1 5999398 NHUFLINXTDPPCA-UHFFFAOYSA-N 251.333 3.860 30 50 CHEA CCCCOc1ccc(OCCCC)c(C#N)c1C#N 2504734 RJFAMAFEWDBSLX-UHFFFAOYSA-N 272.348 3.788 30 50 CHEA in-vitro N#C[C@H](C(=O)O)C1(c2ccc(Cl)s2)CCCCC1 337220 KEEWFEJJWDLDDI-SECBINFHSA-N 283.780 3.828 30 50 CHEA CC1(C)OB(CC(=O)c2ccc(F)cc2Cl)OC1(C)C 170008096 HNZCYNMKPGRNJA-UHFFFAOYSA-N 298.550 3.754 30 50 CHEA CO[C@H](/C(O)=N/[C@@H]1CC12CCCCC2)c1ccc(O)cc1 329536135 ZXMWIFFMAOKPSK-CABCVRRESA-N 289.375 3.759 30 50 CHEA C=C(C)CCC[S@@](=O)c1nc2ccccc2s1 43199219 RIRKTLSGEFPFTO-KRWDZBQOSA-N 265.403 3.760 30 50 CHEA N#Cc1ccc2c(c1)NC(=O)/C2=C/c1coc2ccccc12 773161690 RLMRBSHROOQKOH-OVCLIPMQSA-N 286.290 3.797 30 50 CHEA COc1ccc(/C=C2\CCc3ccccc3C2=O)c(OC)c1 214611 FJDDRTSHMRZSMG-RVDMUPIBSA-N 294.350 3.916 30 50 CHEA N#Cc1cccc(Oc2ccc(Br)cc2)c1C#N 482203 YWYOHZDGDWHPPQ-UHFFFAOYSA-N 299.127 3.985 30 50 CHEA Cc1onc(-c2c(Cl)cccc2Cl)c1C#N 75542 BGAZAVHIYJQMRP-UHFFFAOYSA-N 253.088 3.829 30 50 CHEA N#CCc1cc(Cl)c(OC(F)F)cc1Cl 263624614 RZCVLDCWOFECHK-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA N#Cc1cccnc1Sc1nc2ccccc2s1 19846561 OVSVLYYYOWAQTE-UHFFFAOYSA-N 269.354 3.714 30 50 CHEA CC1(C)C=C(B2OC(C)(C)C(C)(C)O2)CC(C)(C)O1 169743641 VOXXPMAJNSVUKJ-UHFFFAOYSA-N 266.190 3.522 30 50 CHEA N#Cc1c(-c2ccccc2)cc(-c2ccco2)c(C#N)c1N 28097 SLQVQKSDEBBOSA-UHFFFAOYSA-N 285.306 3.939 30 50 CHEA aggregator,in-vivo C=CCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 4539394 PWQSONHALHALPS-UHFFFAOYSA-N 295.260 3.881 30 50 CHEA CC(C)(C)c1cc(C(C#N)C#N)c(C(C)(C)C)c(O)c1O 22064100 PIHNWOJPCLEHPU-UHFFFAOYSA-N 286.375 3.824 30 50 CHEA CC(Nc1ccc(C)c(C)c1)=C1C(=O)CC(C)(C)CC1=O 440143 CSMBIVSEVHUPSH-UHFFFAOYSA-N 285.387 3.948 30 50 CHEA N#Cc1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 10824877 HOJUPDDNTVQZQD-UHFFFAOYSA-N 280.371 3.713 30 50 CHEA C[C@@H]1CCN(c2cc(C#N)ccn2)[C@@H](c2ccco2)C1 283778657 PWUGYDBDZZXSPY-TZMCWYRMSA-N 267.332 3.524 30 50 CHEA C[C@@H](Nc1nccc(C(F)(F)F)n1)c1cccc(C#N)c1 301417906 CRLWWNNYTHIBFS-SECBINFHSA-N 292.264 3.540 30 50 CHEA C=CCNCCOc1ccccc1-c1ccccc1 3001189 SRTGERSEXJGDMR-UHFFFAOYSA-N 253.345 3.508 30 50 CHEA CCOc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1 2050025167 XPMIEQBOOXHPKE-UHFFFAOYSA-N 289.338 3.810 30 50 CHEA CC1(C)CC(=O)C(=CNc2cccc(Cl)c2)C(=O)C1 436533 GHOBGLRVLQMNLZ-UHFFFAOYSA-N 277.751 3.594 30 50 CHEA Cc1sc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c(C#N)c1C 2729700 XIZXIKNKEHSKDO-ZIAGYGMSSA-N 296.395 3.979 30 50 CHEA CC1(C#N)CCN(Cc2ccccc2OC(F)(F)F)CC1 215652190 NLYVZVSKNOPKIZ-UHFFFAOYSA-N 298.308 3.711 30 50 CHEA C#CCO[C@@H](C)c1nc(-c2ccc(SCC)cc2)no1 296657357 DWNRRLQGWQPYCQ-NSHDSACASA-N 288.372 3.559 30 50 CHEA Cc1nnc(C)n1/N=C/c1cccc(Oc2ccccc2)c1 228432 CSPGMDKBWZOPIE-LDADJPATSA-N 292.342 3.569 30 50 CHEA CCC(CC)(CCC#N)CNC(C)(C)CN1CCCC1 32590266 SQGMVPLKWMSJSQ-UHFFFAOYSA-N 279.472 3.561 30 50 CHEA Cc1csc(C2(/N=C(/O)c3csnc3C)CCC2)n1 329714730 TZZDVAFQWWDMLG-UHFFFAOYSA-N 293.417 3.600 30 50 CHEA Sc1nnc(C2CCCCC2)n1N=Cc1cccs1 244735018 NRQAYODBARNDDA-UHFFFAOYSA-N 292.433 3.558 30 50 CHEA N#CCCCSCc1ccn(-c2ccc(F)cc2)n1 190958790 KJCMQQPKTYIEPI-UHFFFAOYSA-N 275.352 3.548 30 50 CHEA O/N=C(\C1=C=C[C-](Cl)C=C1)c1ccc(Cl)cc1 1775953684 FTCOWEXWFFJICB-SSZFMOIBSA-N 265.119 3.940 30 50 CHEA O=C(/C=C\Nc1ccccn1)c1ccc(Cl)cc1 16545941 WXXHFZLFNUHSEB-NTMALXAHSA-N 258.708 3.544 30 50 CHEA aggregator N#Cc1ccc(-c2cn3ccc(Cl)cc3n2)cc1 260083237 QJKRNHYEMFUSGT-UHFFFAOYSA-N 253.692 3.526 30 50 CHEA CC[C@@H](c1ccc(O)cc1)[C@@H](C#N)c1ccc(O)cc1 5923210 MUSZSITXXJNLPD-IRXDYDNUSA-N 267.328 3.899 30 50 CHEA C=CCNC(=O)c1sc2cc(C)ccc2c1Cl 6279363 NITBSOYFDKURNT-UHFFFAOYSA-N 265.765 3.779 30 50 CHEA C=CCSc1ccccc1C(=O)NCc1ccccc1 6743610 HIAGCCMWPBHSCX-UHFFFAOYSA-N 283.396 3.895 30 50 CHEA C=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3 85221309 ZMAOPHHNBQIJOQ-UHFFFAOYSA-N 262.393 3.957 30 50 CHEA in-vitro CC(C)[C@H]1c2ccccc2CCN1c1ncccc1C#N 594582880 MWEWWUGALWVHQS-KRWDZBQOSA-N 277.371 3.713 30 50 CHEA COc1cccc(-c2nc(C(C)C)ccc2C#N)c1OC 216384843 MRNFZRBEKPOEDQ-UHFFFAOYSA-N 282.343 3.761 30 50 CHEA COc1ccc(C(=O)/C=C/Nc2ccc(F)cc2F)cc1 16216155 YYRPLHYSAKUXHD-CMDGGOBGSA-N 289.281 3.782 30 50 CHEA CC1CCN(C/C(O)=N/c2nc3ccccc3s2)CC1 51448934 CPPOZQRCGQYGLK-UHFFFAOYSA-N 289.404 3.616 30 50 CHEA C=C(Cl)COc1ccc2c(C)c(C)c(=O)oc2c1C 858652 RBHDFIAQMJUEQC-UHFFFAOYSA-N 278.735 3.850 30 50 CHEA C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1ccco1 4949044 RZQBUENNABHIEU-QGMBQPNBSA-N 298.371 3.609 30 50 CHEA O=[N+]([O-])c1ccccc1/C=N/c1nc2c(s1)CCCC2 247878 XNMBJHADWKKFCM-OQLLNIDSSA-N 287.344 3.681 30 50 CHEA Cc1ccc(CS[C@H]2COC(C)(C)C2)cc1C#N 600569144 LEZGOECHUMMRST-CQSZACIVSA-N 261.390 3.667 30 50 CHEA N#CCCN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1 4325328 LURVJZOZVZBQSI-UHFFFAOYSA-N 298.773 3.896 30 50 CHEA O=P(O)(O)CCCCCCCCCCCS 95100012 VXLGFBKKMPMGST-UHFFFAOYSA-N 268.359 3.605 30 50 CHEA Cc1ccc(C[C@H](CS)NC(=O)OC(C)(C)C)cc1C 685950782 ZDBGAMLETDZBJK-CQSZACIVSA-N 295.448 3.669 30 50 CHEA Cc1ccc(C(=O)Nc2ccc(C#N)cc2)c(Cl)c1 457874 FMESBQMPIIAQFM-UHFFFAOYSA-N 270.719 3.772 30 50 CHEA N#Cc1nc(-c2ccccc2)c(-c2ccccc2)nc1C#N 110831 KHQNNRFYGOENPJ-UHFFFAOYSA-N 282.306 3.554 30 50 CHEA in-vitro N#Cc1cnc(N[C@H]2C[C@H]2Cc2ccccc2)c(Cl)c1 462871562 AHMFHUNJPPUFJY-HIFRSBDPSA-N 283.762 3.650 30 50 CHEA Cc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1C 169304702 WFPSUWMBWJQTAA-UHFFFAOYSA-N 277.323 3.678 30 50 CHEA CC1(C)CC(=O)C(C(=O)c2ccccc2)=C(N2CCCC2)C1 460310 QTEWLBZTFWRRNR-UHFFFAOYSA-N 297.398 3.608 30 50 CHEA C/C(=N/N=C/c1ccc(N(C)C)cc1)c1ccccc1 4706693 TZAMHKUTURYHSL-QBSYBSNLSA-N 265.360 3.596 30 50 CHEA Cc1ccc(/C=N/CC/N=C/c2ccc(C)cc2)cc1 2167467 MPGHYNJQWJVCOT-IWGRKNQJSA-N 264.372 3.841 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccccc2)c(OC)c1 4293591 WIVAGKMXNMVMFC-PKNBQFBNSA-N 268.312 3.600 30 50 CHEA biogenic COc1ccc(/C=C\C(=O)c2ccc(C)cc2)c(OC)c1 4582556 YRNWOYJYVPHYFY-LUAWRHEFSA-N 282.339 3.908 30 50 CHEA O/C(CCOc1ccccc1)=N/C1CCC(F)(F)CC1 330031875 FIRMYZNGLRONPW-UHFFFAOYSA-N 283.318 3.990 30 50 CHEA Clc1cccc(/C=N/Nc2ncnc3ccccc23)c1 5280413 NMIGSHVBGMMIAN-DJKKODMXSA-N 282.734 3.729 30 50 CHEA S=C(N/N=C/c1cccc(Cl)c1)Nc1ccccc1 491651 RJZBNHSZKMBFMF-MHWRWJLKSA-N 289.791 3.661 30 50 CHEA CCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1 498046 WTTZYFPFXIZAOS-LDADJPATSA-N 250.301 3.708 30 50 CHEA O=C(O)c1ccccc1/N=C/c1ccccc1Cl 5678792 YBTFPRVPEDKABZ-CXUHLZMHSA-N 259.692 3.789 30 50 CHEA Cc1ccc(C(=O)/C=C/Nc2ccc(O)cc2C)cc1 2833064 OAPGEGTUCBSAGA-MDZDMXLPSA-N 267.328 3.818 30 50 CHEA CCCCN(Cc1ccccc1)Cc1cc(C#N)ccn1 299766445 DENMEEBEYCHOCS-UHFFFAOYSA-N 279.387 3.756 30 50 CHEA N#Cc1nc([C@H]2C[C@H]2c2cccc(F)c2)oc1NC1CC1 1857799719 VVERMBUDCSJNCF-STQMWFEESA-N 283.306 3.531 30 50 CHEA CCCCCCCCCCCCS(=O)(=O)O 1651926 LDMOEFOXLIZJOW-UHFFFAOYSA-N 250.404 3.795 30 50 CHEA in-vivo COc1ccc(Br)cc1CSCCC#N 2886374 MZVPTXIPQSOCGA-UHFFFAOYSA-N 286.194 3.605 30 50 CHEA C=CCN(CC=C)C(=O)c1cccc2ccccc12 5898885 JYGXJXTZSHDCRU-UHFFFAOYSA-N 251.329 3.654 30 50 CHEA CC1(C)OB(C2=CC(=O)C[C@@H](c3ccccc3)C2)OC1(C)C 208396208 YNMGDXPCHRVUDM-AWEZNQCLSA-N 298.191 3.691 30 50 CHEA N#Cc1c(O)nc(=S)[nH]c1-c1c(Cl)cccc1Cl 25573370 WOFWNMQWIFEHQD-UHFFFAOYSA-N 298.154 3.690 30 50 CHEA CCCCCCCCCCCC[C@@H](O)C(=O)OC 85913279 ATFSJSYRBAGGIS-CQSZACIVSA-N 258.402 3.831 30 50 CHEA CCCCCCCCCCCC[C@H](O)C(=O)OC 85913276 ATFSJSYRBAGGIS-AWEZNQCLSA-N 258.402 3.831 30 50 CHEA N#Cc1ccc(Br)c(OCc2ccccc2)c1 95930419 DZFHPUCEPWKNHF-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA CC1(C)OB(/C=C/C2CCC(F)(F)CC2)OC1(C)C 685964854 XKKWNWLGPOPKGN-JXMROGBWSA-N 272.144 4.000 30 50 CHEA CCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 211238800 IHUBHQWDTIKAGJ-UHFFFAOYSA-N 290.212 3.555 30 50 CHEA in-vitro CC(=O)N(O)C/C=C/c1cccc(Oc2ccccc2)c1 5138195 CEUDWZXMLMKPNN-SOFGYWHQSA-N 283.327 3.730 30 50 CHEA in-vivo C#CCSc1nc2ccccc2n1C(=O)c1cccs1 15441608 AZUPPRGRAHLISC-UHFFFAOYSA-N 298.392 3.512 30 50 CHEA C=CCc1cccc(Cl)c1OCCNCc1ccco1 4869837 FTZFBTYXMMBILO-UHFFFAOYSA-N 291.778 3.830 30 50 CHEA N#Cc1ccc(C(=O)N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)cc1 247644639 JPXIORIYKBSQLA-BHYGNILZSA-N 282.387 3.647 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4C3=CC[C@@]21C 138159354 DUZHXWCAIBMQPI-ZRNYENFQSA-N 294.394 3.522 30 50 CHEA in-vitro Cc1c(C#N)c(-c2cccc(N)c2)nc2ccccc12 2356164688 CRBDECKRPSASIN-UHFFFAOYSA-N 259.312 3.664 30 50 CHEA CC(C)(CCCc1ccccc1)CNc1ccc(C#N)nn1 301995707 OKNQZEFODKHQGY-UHFFFAOYSA-N 294.402 3.809 30 50 CHEA COc1cccc(C(=O)/C=C/c2ccccc2OC)c1 5073178 DQJBLWSYKKCCLS-ZHACJKMWSA-N 268.312 3.600 30 50 CHEA N#C[C@@H]1C=Cc2ccccc2N1C(=O)/C=C/c1ccccc1 3783815 LEQAQLPUUAHOIR-RTGRKSDTSA-N 286.334 3.652 30 50 CHEA C#Cc1ccc([C@@H]2CCCN2C(=O)c2occc2C)cc1 1875312605 GKIYLGBQBNNKJV-INIZCTEOSA-N 279.339 3.547 30 50 CHEA CC(Nc1ccccc1C)=C1C(=O)CC(C)(C)CC1=O 287219 UCELWVKVWLIBJI-UHFFFAOYSA-N 271.360 3.639 30 50 CHEA Cc1ccc(NC(=O)c2ccc(Cl)cc2)c(C#N)c1 390451 ZLWDHJGZNIQIJS-UHFFFAOYSA-N 270.719 3.772 30 50 CHEA N#Cc1ccc(N2CC[C@H](C(F)(F)F)C3(CCC3)C2)cn1 242106211 WHWWQBOCKKOLJX-ZDUSSCGKSA-N 295.308 3.512 30 50 CHEA CCCCCNc1oc(-c2ccccc2OC)nc1C#N 585152321 OYSPZQSNRPCGEI-UHFFFAOYSA-N 285.347 3.824 30 50 CHEA CC[C@@H](C)N(CC#Cc1ccccc1)Cc1cnn(CC)c1 55343919 YCMBKINSIPHVFZ-QGZVFWFLSA-N 295.430 3.555 30 50 CHEA C=CCN(Cc1ccccn1)Cc1ccccc1C 55325195 GZMVNRCUVQDWBL-UHFFFAOYSA-N 252.361 3.578 30 50 CHEA C=C(C)CN1CCC(N[C@@H]2CCCNc3ccccc32)CC1 170085050 WHNQVCSONDUJEF-LJQANCHMSA-N 299.462 3.564 30 50 CHEA C=CCCC(=O)N(Cc1ccsc1)c1cccnc1 193515100 WKINWXVVBKTZAT-UHFFFAOYSA-N 272.373 3.643 30 50 CHEA O=C(/C=C/Nc1ccc(O)cc1)c1ccc(Cl)cc1 304596 MRSKWUCCQANHLT-MDZDMXLPSA-N 273.719 3.854 30 50 CHEA C=CCOc1cccc(NC(=O)c2ccccc2OCC)c1 12137929 AXUJGQJWVZHWCT-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA O=C1C=C(c2ccccc2)/C(=N/O)C=C1c1ccccc1 4532645 YUUWDSAVNUVPPZ-HTXNQAPBSA-N 275.307 3.567 30 50 CHEA CN(C)/C=C/C(=O)/C=C/c1ccc(Cl)cc1Cl 142633 NPWVLJBJSWANRE-GFGVWQOPSA-N 270.159 3.651 30 50 CHEA C#CCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1 6747549 XVXSFNCAYNHIIC-UHFFFAOYSA-N 293.366 3.876 30 50 CHEA CC1(C)CC(=O)C(=Cc2c[nH]c3ccccc23)C(=O)C1 174694 PVETXUPWVJBODN-UHFFFAOYSA-N 267.328 3.510 30 50 CHEA biogenic N#Cc1ccc(-c2noc(C3CCC3)n2)cc1Cl 725273584 MSACNEWZNRKFJK-UHFFFAOYSA-N 259.696 3.529 30 50 CHEA C=C(C)CN=[S@@](=O)(c1ccccc1)C(F)(F)F 585098614 YSSDJGXXPKGYHF-QGZVFWFLSA-N 263.284 3.609 30 50 CHEA COc1cc(/C=N/c2ccc(F)cc2)ccc1OC(C)=O 288261 SQUNOSQJJKOSCC-VCHYOVAHSA-N 287.290 3.510 30 50 CHEA N#Cc1nc(-c2ccc(F)cc2)oc1NCc1ccccc1 408748 NIOKRHCYLVTGMW-UHFFFAOYSA-N 293.301 3.964 30 50 CHEA C=C(C)COc1ccc2c(C)c(C)c(=O)oc2c1C 408772 AUMAUECBBZCWKS-UHFFFAOYSA-N 258.317 3.673 30 50 CHEA biogenic N#Cc1cccnc1Oc1ccccc1CN1CCCCC1 67983242 MMLYNMNLFLZUKM-UHFFFAOYSA-N 293.370 3.731 30 50 CHEA CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H]2CCCC[C@H]2C#N)C1(C)C 252515551 LJIIAUDKMQFNMS-GBJTYRQASA-N 275.392 3.850 30 50 CHEA N#Cc1cc(Cl)cc(Cl)c1Br 36532914 WFUAPOVDTWFIDN-UHFFFAOYSA-N 250.910 3.628 30 50 CHEA Cc1nc([C@@H]2CCCN2c2cccc(F)c2C#N)cs1 275066383 XPTRDXCBEMMDFF-HNNXBMFYSA-N 287.363 3.804 30 50 CHEA O=C(O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1 2164000 ZKQQOEKFXGIIRV-YBFXNURJSA-N 291.306 3.994 30 50 CHEA CC1=C2C[C@]3(C)CC[C@@H](O)[C@H]4O[C@]43C[C@]2(C)CCC1 71786177 FZLAEAZTLVVXGY-UHDSXZAQSA-N 262.393 3.586 30 50 CHEA C[Si](C)(C)C#Cc1ccc(C#Cc2ccc(N)cc2)cc1 169982888 PEJWBVCQYKGLQQ-UHFFFAOYSA-N 289.454 3.898 30 50 CHEA Cc1ccc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1 1667642 LHRILOTXNFDLDO-UHFFFAOYSA-N 288.370 3.832 30 50 CHEA O=C1CCC2=C1[C@@H](c1ccccc1)Nc1ccccc1N2 54202289 LYNZGEOPZFPYRL-GOSISDBHSA-N 276.339 3.882 30 50 CHEA CCCCCCCCCCSC[C@@H](O)C[N+](C)(C)C 100990385 FBJJOCQCRINCKI-INIZCTEOSA-N 290.537 3.927 30 50 CHEA CC[C@H](C(=O)Nc1sccc1C#N)c1ccccc1 1053457 SMTHXSJMONUFKU-ZDUSSCGKSA-N 270.357 3.752 30 50 CHEA C=CCc1cc(C)ccc1OCCCCN1CCCC1 3003088 LYWUASLSTGAQPO-UHFFFAOYSA-N 273.420 3.978 30 50 CHEA Cc1cc(C)cc(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1 4629391 NIQHTHYJVRYMFT-UHFFFAOYSA-N 292.298 3.699 30 50 CHEA C[Si](C)(C)C#Cc1cccc(Br)c1 170153987 BXXMHQYHYOTTPM-UHFFFAOYSA-N 253.215 3.678 30 50 CHEA N#Cc1c(N)nc2c(c1-c1ccccc1)CCCCCC2 19537299 WEKAULJAXIBKRG-UHFFFAOYSA-N 277.371 3.861 30 50 CHEA OC1=N[C@@H](/C(O)=N/Cc2cc(Cl)sc2Cl)CC1 329119102 OXNGZSCWULXXPG-ZCFIWIBFSA-N 293.175 3.630 30 50 CHEA C=CCNc1nnc(C23CC4CC(CC(C4)C2)C3)s1 4727925 SJJSMHJWHRKMRT-UHFFFAOYSA-N 275.421 3.604 30 50 CHEA CCCc1noc2c1/C(=N\O)C[C@H](C[C@H](C)SCC)C2 100525979 WVAQCLFHSSAAFE-TXDDRFEGSA-N 296.436 3.900 30 50 CHEA CC(C)[C@@H]1CC[C@H]2C[C@@H]3O[C@@]34CC[C@@H](CC(=O)[C@H]21)C4 257358662 VSBUDEPPTQGEIN-NTVMMBJISA-N 262.393 3.585 30 50 CHEA C=C1[C@H](CC2=CC(=O)[C@H]3C[C@H]2C3(C)C)C(=O)[C@H]2C[C@H]1C2(C)C 257356696 JRFUWWDSRQJVOY-UYJHQMFVSA-N 298.426 3.965 30 50 CHEA C=CCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O 12343728 XVLHNOPWEIZNPQ-DHZHZOJOSA-N 279.748 3.562 30 50 CHEA CC(=O)Nc1ccc(/C=C/C(=O)c2cccs2)cc1 4582852 PMNTWMAKQSTUMA-RMKNXTFCSA-N 271.341 3.603 30 50 CHEA C=CCc1ccccc1OCc1cccc(C(=O)O)c1 314902 KHBWACKDMZQJCG-UHFFFAOYSA-N 268.312 3.692 30 50 CHEA biogenic Cc1cc(C)cc(C(=O)Nc2sc3c(c2C#N)CCC3)c1 611772 DEHHJVFWDOLGBZ-UHFFFAOYSA-N 296.395 3.978 30 50 CHEA Cn1cc(/C(Cc2ccccc2)=N/O)c2ccccc21 100286654 NBBRBCNWJLUMIY-FBMGVBCBSA-N 264.328 3.599 30 50 CHEA CC(C)Cn1cc(N/C(O)=N/CCC2=CCCCC2)cn1 331229402 CJYORMISNPVBQF-UHFFFAOYSA-N 290.411 3.756 30 50 CHEA CC(C)(C#N)CC(=O)N[C@@H]1CCCC[C@H]1Cc1ccccc1 330701460 HRCISPJVAYLZPQ-DLBZAZTESA-N 298.430 3.844 30 50 CHEA C=CCC1(C(=O)N2CC[C@H]2c2ccccc2F)CCC1 253427699 ALMNSURBHZFEGX-HNNXBMFYSA-N 273.351 3.846 30 50 CHEA C=C1CC(c2noc(-c3ccccc3-c3nc(C)no3)n2)C1 952876199 FNOWFYIWRGASFZ-UHFFFAOYSA-N 294.314 3.529 30 50 CHEA Cc1cc2n(n1)-c1cc(C#N)c(C#N)cc1Oc1ccccc1-2 1775938148 QLFNEMMVHSNAJR-UHFFFAOYSA-N 298.305 3.697 30 50 CHEA COC(=O)c1c2ccccc2c(C#N)c2ccccc12 173363 ZEEFVQNVQOXQQH-UHFFFAOYSA-N 261.280 3.651 30 50 CHEA N#C[C@@H](OC(=O)c1ccccc1)c1ccccc1Cl 3122993 DKVVGPYKLNKJKH-CQSZACIVSA-N 271.703 3.762 30 50 CHEA CCOc1ccccc1N/C(S)=N/c1ncccc1C 8682713 SJIJWGNUPUGTPQ-UHFFFAOYSA-N 287.388 3.818 30 50 CHEA O=C1C=C(Nc2ccc(OC(F)(F)F)cc2)CCC1 5253437 SIDCZORKYMGDDV-UHFFFAOYSA-N 271.238 3.634 30 50 CHEA O/C(C[C@H](c1ccccc1)c1ncc[nH]1)=N/C1CCCC1 328592645 RZTBFDQFYHKNNS-OAHLLOKOSA-N 283.375 3.831 30 50 CHEA CC1(C)CCCN(C(=O)CCCc2cccs2)[C@H]1C#N 277919284 MZKTXLPCGQRPMQ-AWEZNQCLSA-N 290.432 3.612 30 50 CHEA N#CCCN(C(=O)c1ccoc1C1CC1)c1ccc(F)cc1 577254909 SXTYVHQQQWPLET-UHFFFAOYSA-N 298.317 3.857 30 50 CHEA CCCC(=O)C1=C(Nc2ccncc2)CC(C)(C)CC1=O 287258 MHEHJQHGLABKRF-UHFFFAOYSA-N 286.375 3.506 30 50 CHEA CC[C@@H](CC(F)(F)F)/N=C(/O)c1c(C)nsc1NC 330914263 SMWZHNXVUVQNKF-ZETCQYMHSA-N 295.330 3.529 30 50 CHEA C[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cn2ccccc2c1C#N 170632210 GBBUTSGEHDRZJU-RKVPGOIHSA-N 293.414 3.964 30 50 CHEA C=CCOc1ccc(CNc2ccccc2C(=O)O)cc1C 2546407 RBCJDLUGXLKBBJ-UHFFFAOYSA-N 297.354 3.870 30 50 CHEA O/C(Cc1ccc(Cl)s1)=N/[C@@H]1CCN2CCC[C@H]2C1 328589467 LQKZWNRIXLNBQN-MNOVXSKESA-N 298.839 3.527 30 50 CHEA C[C@@H](CC(=O)Nc1ccccc1C#N)c1ccccc1 860470 ROYFLQACQXUEOF-ZDUSSCGKSA-N 264.328 3.691 30 50 CHEA COc1ccc(C(=O)/C=C/Nc2ccc(F)cc2)cc1 305731 FWZHBPYNWYNLQN-ZHACJKMWSA-N 271.291 3.643 30 50 CHEA C#CCCC1(CCC(=O)Nc2cccc3c2CCCC3)N=N1 952881895 KFKVRIKRSVYQKP-UHFFFAOYSA-N 295.386 3.860 30 50 CHEA C[C@@]1(C#N)CCCN(CCCCc2ccccc2)C1 614183694 BMTUFXPXHQJRKP-KRWDZBQOSA-N 256.393 3.635 30 50 CHEA N#Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 125230 YYVASTQFSXAUPG-UHFFFAOYSA-N 271.707 3.856 30 50 CHEA C=CCOc1cccc(C(=O)N[C@H](C)c2ccccc2)c1 4868633 LTMPPYLSNYBZLM-CQSZACIVSA-N 281.355 3.742 30 50 CHEA C=CCOc1ccc(NC(=O)NC2CCCCC2)cc1 6745980 HIZUXXLWMYZUOU-UHFFFAOYSA-N 274.364 3.706 30 50 CHEA N#Cc1c[nH]c(C(=O)N(CCC2=CCCCC2)CC2CC2)c1 426690700 OZTPILPGKFXHSB-UHFFFAOYSA-N 297.402 3.629 30 50 CHEA C[C@@H](Nc1ncnc2ccccc12)c1cccc(C#N)c1 170644290 STIRXWZMXYXNMW-GFCCVEGCSA-N 274.327 3.675 30 50 CHEA CC(C)(C#N)CC(=O)N[C@H]1CC[C@@H](c2ccc(F)cc2)C1 280111306 XVESQNSPJJQGBN-HIFRSBDPSA-N 288.366 3.518 30 50 CHEA C=CCn1c(/C=C/c2ccco2)nc2ccccc21 4003957 LXQFNLLSNZEZGX-MDZDMXLPSA-N 250.301 3.986 30 50 CHEA CCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl 2058278 WVYHBDXOZJHJCE-UHFFFAOYSA-N 298.770 3.948 30 50 CHEA C=CCOc1ccc(CNCc2ccc(C)cc2)cc1 6698010 OTSBKWKJELHIGF-UHFFFAOYSA-N 267.372 3.850 30 50 CHEA C=CCN(Cc1ccccc1C#N)Cc1ccccc1OC 55405295 ZIJHJNZVGRLKNT-UHFFFAOYSA-N 292.382 3.755 30 50 CHEA N#Cc1ccccc1Oc1ccc(C(F)(F)F)c(C#N)n1 253425250 BXUFZKZXVMYELI-UHFFFAOYSA-N 289.216 3.636 30 50 CHEA C[C@H](Nc1nc(Cl)c(C#N)s1)c1ccc(C#N)cc1 235554283 CNRAATZTKBZAJX-QMMMGPOBSA-N 288.763 3.713 30 50 CHEA Cc1c(Cl)cc(C(=O)N2CCC[C@@H](C#N)C2)cc1Cl 91593874 DJKAJTSAUMXVFM-JTQLQIEISA-N 297.185 3.678 30 50 CHEA N#Cc1cc(OCCC(F)(F)F)ccc1Br 169725815 HSQIOVHYKFPBKJ-UHFFFAOYSA-N 294.070 3.652 30 50 CHEA Cc1cc(C)cc(NC(=O)Oc2ccc(C#N)cc2)c1 397387 VNEQYVPYAZXXQN-UHFFFAOYSA-N 266.300 3.786 30 50 CHEA CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1C#N 6698166 QMXPZUCTNRGXIA-KRWDZBQOSA-N 294.354 3.663 30 50 CHEA Cc1ccc(/C=N/Nc2nc3cc(Cl)ccc3[nH]2)o1 13479012 APHKDARJIGKYFO-VIZOYTHASA-N 274.711 3.564 30 50 CHEA CCCCCCCCCC[C@@H](CC(=O)O)C(=O)O 2027042 WSFYPFLCEFLXOZ-LBPRGKRZSA-N 258.358 3.693 30 50 CHEA C=C(C)COc1ccc2c3c(c(=O)oc2c1)CCCC3 4027728 DLVFLXAILXHLAT-UHFFFAOYSA-N 270.328 3.627 30 50 CHEA biogenic C=CCOc1cccc(NC(=O)c2ccccc2F)c1 6728880 AUOAJINOAVALDR-UHFFFAOYSA-N 271.291 3.643 30 50 CHEA C=CCN(CC=C)CCOc1c(C)ccc(C)c1C 20272434 PCBJOGVDYWOKEH-UHFFFAOYSA-N 259.393 3.665 30 50 CHEA CCOc1ccccc1/C=N/c1ccc(NC(C)=O)cc1 298241 KYOKAZOTISAVJW-LDADJPATSA-N 282.343 3.794 30 50 CHEA Cc1cc2ncn(CCOc3ccccc3C#N)c2cc1C 2881212 YLSBXLPYFBSIBQ-UHFFFAOYSA-N 291.354 3.604 30 50 CHEA C=CCOc1ccc(CNCCc2ccc(OC)cc2)cc1 6701317 HSFBIGHNZDCYNM-UHFFFAOYSA-N 297.398 3.592 30 50 CHEA Cc1ccc(-c2cc(C(F)F)n3ncc(C#N)c3n2)cc1C 2756193 VVNMVLVSMDDXHQ-UHFFFAOYSA-N 298.296 3.822 30 50 CHEA Cc1c(CN[C@@H]2CCSc3ccccc32)cc(C#N)n1C 130675590 CLTSGEZCIUJSSK-MRXNPFEDSA-N 297.427 3.532 30 50 CHEA C1=C[C@@H]2C[C@@]3(O[C@]34C[C@@H]3C=C[C@@H]5C=C[C@@H]4[C@@H]53)[C@@H]3C=C[C@H]1[C@H]23 257355393 ALTBPBKUUKCVED-PCVXSKFWSA-N 276.379 3.510 30 50 CHEA N#CCc1cc(OC(F)F)c(Cl)cc1Cl 263623142 FANDXPGGCBQGIK-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA CCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1 5061587 XHELVCVSNPBDJB-VQHVLOKHSA-N 271.272 3.646 30 50 CHEA Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)n2)o1 19095766 HEHSZSBMWMFSPW-UHFFFAOYSA-N 275.311 3.771 30 50 CHEA C#Cc1ccc([C@H]2CCCN2C(=O)c2cocc2C)cc1 1875312587 FLLHQMMSCRWHEY-QGZVFWFLSA-N 279.339 3.547 30 50 CHEA CCCCCCCCCCCCCOC[C@@H](O)CO 85809221 DOFWOIRVDLZRBO-INIZCTEOSA-N 274.445 3.667 30 50 CHEA CCCCCCCc1ncncc1Br 100003773 GXNHVVXVVMYFNR-UHFFFAOYSA-N 257.175 3.752 30 50 CHEA in-vitro CCOc1cccc(/C=N/c2cccc3nsnc23)c1O 5005790 CFGCTCACYAHZFM-CXUHLZMHSA-N 299.355 3.546 30 50 CHEA N#C[C@@H]1CCC(c2ccccc2)(c2ccccc2)C1=N 391294 VLYVWDHSBNJOES-AWEZNQCLSA-N 260.340 3.926 30 50 CHEA COc1ccnc(Oc2cccc(C(F)(F)F)c2)c1C#N 1391994 CFWLONICMGQEOY-UHFFFAOYSA-N 294.232 3.773 30 50 CHEA CCCC[C@H](C)C(O)=Nc1cccc2nc(O)[nH]c12 328591874 BGQLQQOBLPYMGJ-VIFPVBQESA-N 261.325 3.683 30 50 CHEA Cc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)s1 6339147 RFDVSRVGFGDONC-BQYQJAHWSA-N 273.313 3.861 30 50 CHEA COc1ccc(/C=C\C(=O)c2ccc(C)cc2)cc1OC 4582559 CVKZUSHLSUSKTM-POHAHGRESA-N 282.339 3.908 30 50 CHEA CCCOc1ccc(N/C=C/C(=O)c2ccco2)cc1 2841454 QWUONXSTOBDTRV-MDZDMXLPSA-N 271.316 3.877 30 50 CHEA N#Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 4460084 QLEDIFBFLMOLPD-UHFFFAOYSA-N 280.371 3.713 30 50 CHEA O=C(/C=C/c1ccc(F)cc1)c1cc(F)ccc1O 4279009 MICVLUDXQZRAIN-XVNBXDOJSA-N 260.239 3.567 30 50 CHEA CC1(C)CC(=O)C=C(OC(=O)c2ccc(Cl)cc2)C1 99658 KKORKSCDUXGMSV-UHFFFAOYSA-N 278.735 3.770 30 50 CHEA CC1(C)OB(c2ccc(C(F)F)c(Cl)c2)OC1(C)C 202769148 NOAAQJFSDMKKBA-UHFFFAOYSA-N 288.530 3.577 30 50 CHEA CCOc1ccc(Nc2nc(C)cc(C)c2C#N)cc1 6508053 KXBUOKPZGWNLDJ-UHFFFAOYSA-N 267.332 3.712 30 50 CHEA COc1nc2ccccc2cc1-c1ccccc1C#N 1875244848 XBORAJYRBUYMID-UHFFFAOYSA-N 260.296 3.782 30 50 CHEA CSc1nc2c(c(-c3ccc(O)cc3)c1C#N)CCCC2 245783 KXDAZZNECWGRCM-UHFFFAOYSA-N 296.395 3.927 30 50 CHEA C[C@H](NC(=O)C1(C#N)CCC1)c1cc(Cl)ccc1Cl 275030823 ANHNSOHFHISKGE-VIFPVBQESA-N 297.185 3.864 30 50 CHEA Cc1ccc(C(=O)/C=C(/O)C(=O)c2ccc(C)cc2)cc1 106903977 ZIMYAQKABUYSPW-GZTJUZNOSA-N 280.323 3.811 30 50 CHEA CCCCCCCCCCCCS(=O)(=O)CCCO 101020164 YZMRGNFPPVQMJZ-UHFFFAOYSA-N 292.485 3.705 30 50 CHEA N#CC1(C(=O)N[C@@H]2CC[C@@H]2c2ccccc2)CCCCC1 598306364 UYECRUXTFIFONL-HZPDHXFCSA-N 282.387 3.523 30 50 CHEA O/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 18251330 KTAKHMWXBCARFS-CXUHLZMHSA-N 261.708 3.727 30 50 CHEA CCN(CC)CC#C[C@@](O)(c1ccccc1)C1CCCCC1 1684221 FMJZYHVUNDXNEL-HXUWFJFHSA-N 299.458 3.800 30 50 CHEA C=C(C)COc1ccccc1NC(=O)c1ccccc1OC 9822694 XCZARJUEQCKLSN-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA C=C/C(O)=N/C[C@@H]1CCCO[C@@H]1c1ccc(C)cc1 328594402 IKLNYFKPDVAADE-GOEBONIOSA-N 259.349 3.605 30 50 CHEA Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Cl 858575 CGPOWMGBQMTDDE-UHFFFAOYSA-N 270.719 3.772 30 50 CHEA Cc1cccc(C)c1N/C(S)=N/Cc1ccncc1 13658037 OQPVXPIWXQMCJK-UHFFFAOYSA-N 271.389 3.596 30 50 CHEA Cc1cc(C#N)c(Br)c(C)c1Br 1857782921 CUBABYYSXNCOPF-UHFFFAOYSA-N 288.970 3.700 30 50 CHEA C=CCOc1ccc2c(C)c(CC(C)C)c(=O)oc2c1 1802054 ATHNMYWBXQUKRW-UHFFFAOYSA-N 272.344 3.865 30 50 CHEA biogenic Clc1ccc(/C=N\Nc2nc3ccccc3[nH]2)cc1 31904393 VNPZBFQBRDXABT-SXGWCWSVSA-N 270.723 3.662 30 50 CHEA CN/C(=N/c1ccccc1)SCc1ccccc1 40545835 AHLRNOMVSNGBLR-UHFFFAOYSA-N 256.374 3.827 30 50 CHEA CCCSCc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169961280 UROLPAPAQCMAPC-UHFFFAOYSA-N 292.253 3.629 30 50 CHEA in-vitro CC(C)c1ncc(C(=O)N(CCC#N)CC(C)(C)C)s1 133226415 QHALQDDFXHHXGH-UHFFFAOYSA-N 293.436 3.668 30 50 CHEA C[C@H]1CCc2sc(C(=O)Nc3ccccc3C#N)cc2C1 6726320 SRQBELXMGIWYKN-NSHDSACASA-N 296.395 3.997 30 50 CHEA Cc1ccc2c(c1)C(=O)/C(=C/c1cccs1)CO2 366827 FYZQQQPKRCSGSW-DHZHZOJOSA-N 256.326 3.715 30 50 CHEA N#CC1(c2ccc(-c3cncc(N)c3)cc2)CCCC1 96136762 BIHSRPXFCUFEIX-UHFFFAOYSA-N 263.344 3.666 30 50 CHEA C=CCSc1nnc(C)n1-c1ccc(Cl)cc1 2128418 KLCJWQBQVSFASR-UHFFFAOYSA-N 265.769 3.507 30 50 CHEA C=CCOc1cccc(C(=O)Nc2nc(C)c(C)s2)c1 4840986 MXUIQOOZNLFYSW-UHFFFAOYSA-N 288.372 3.577 30 50 CHEA N#CCc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 37221 KVAJJPXXNVXJNY-UHFFFAOYSA-N 270.719 3.658 30 50 CHEA CC(=O)/C=C/c1ccc(OCc2ccc(Cl)nc2)cc1 4089533 SGJHBDQRMPPIRN-NSCUHMNNSA-N 287.746 3.916 30 50 CHEA COc1cccc(N/C=C/C(=O)c2ccc(C)cc2)c1 305404 NGWMNUJEKRAGPM-ZHACJKMWSA-N 267.328 3.812 30 50 CHEA C#CCCC1(CCC(=O)N2CCCC[C@H]2c2ccco2)N=N1 952879787 AVDVLIMTEVNNCA-AWEZNQCLSA-N 299.374 3.689 30 50 CHEA CCSc1cc(C)c(C#N)c2nc3ccccc3n12 2707700 JBLZUCBZESQJIT-UHFFFAOYSA-N 267.357 3.780 30 50 CHEA C[C@H](c1ccc(-c2ccccc2C#N)cc1)N(C)C 65453816 JFYZIQVVWNVWST-CYBMUJFWSA-N 250.345 3.848 30 50 CHEA O=C1C=CCCc2ccc(O)c(c2)-c2cc(ccc2O)CC1 255274226 VWORGKSAVUQKSQ-UHFFFAOYSA-N 294.350 3.769 30 50 CHEA biogenic,in-vitro Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1C 5508729 ATJIOBDMUBXYPE-CXUHLZMHSA-N 270.288 3.668 30 50 CHEA Cc1cnc([C@@H](C)/N=C(/O)c2ccc(C(C)C)nc2)o1 330702922 INUCGAYZUDERED-LLVKDONJSA-N 273.336 3.567 30 50 CHEA CC(C)n1ccnc1-c1ccc(C(C)(C)C#N)cc1 426667641 SMFYAVILHGXGMP-UHFFFAOYSA-N 253.349 3.932 30 50 CHEA Cc1cccc2ncnc(N[C@H](C)c3ccc(C#N)cc3)c12 170652364 ZSBDSJZDZSPLAT-CYBMUJFWSA-N 288.354 3.983 30 50 CHEA Cc1ccc(C(=O)Nc2cccc(C#N)c2)c(Cl)c1 458151 QYKVTEXAZGMGCV-UHFFFAOYSA-N 270.719 3.772 30 50 CHEA Cc1ccc(C(=O)/C=C/Nc2ccc(C)cc2O)cc1 463475 BPVPFSPSWFUTTP-MDZDMXLPSA-N 267.328 3.818 30 50 CHEA C=CCn1c([C@@H](CCC(C)C)CC(C)(C)O)n[nH]c1=S 5789648 RJWQBXHNZUOUFK-LBPRGKRZSA-N 297.468 3.807 30 50 CHEA COc1cc(SC)ccc1C(=O)Nc1ccccc1C#N 30864 CMDVTYHWTUVMPM-UHFFFAOYSA-N 298.367 3.541 30 50 CHEA Cc1cccc(C)c1NC(=O)Oc1ccc(C#N)cc1 397323 KQEIXNXWAQTYAE-UHFFFAOYSA-N 266.300 3.786 30 50 CHEA CCCCCCCCc1nnc(NC(=O)CC)s1 2842473 OVUFELJSJGKCAM-UHFFFAOYSA-N 269.414 3.790 30 50 CHEA CCN1/C(=C\C(=O)c2ccco2)Sc2ccccc21 100647589 YHHNGOUUJHVMAA-XNTDXEJSSA-N 271.341 3.936 30 50 CHEA C=CC[N@+]1(C)C[C@H](C)/C(=N\Nc2ccccc2)C[C@@H]1C 252460595 GPOJJAKGYOUCID-IEBPOKRSSA-N 272.416 3.515 30 50 CHEA C=CCC[C@@H](Nc1cc(Cl)nc(N)n1)c1ccccc1 301802468 WPCFXGRTLDPFLK-GFCCVEGCSA-N 288.782 3.832 30 50 CHEA C[C@H](SCC[C@H]1CCCO1)c1cccc(C#N)c1 190067876 IBOXVNGXMGWMPK-SWLSCSKDSA-N 261.390 3.922 30 50 CHEA C=C(C)COc1ccc2c(C)c(CC)c(=O)oc2c1 464728 RUZKXVFLRAPJFZ-UHFFFAOYSA-N 258.317 3.619 30 50 CHEA biogenic Cc1ccccc1-c1nc(C#N)c(NCc2ccco2)o1 468395 SMTUPGSVCXEPHW-UHFFFAOYSA-N 279.299 3.727 30 50 CHEA C#CCCCCC(=O)Nc1c(C)n[nH]c1-c1ccccc1 170614246 XVNLOLIPICTWAO-UHFFFAOYSA-N 281.359 3.517 30 50 CHEA Cc1nc2cc(-c3cc(C#N)n(C)c3C)ccc2s1 1875242017 JHEOLGUKYDXPLE-UHFFFAOYSA-N 267.357 3.790 30 50 CHEA CC[C@]1(C)C[C@](CC#N)(c2ccc(OC)cc2)CCO1 367102 DKPMIFWUXBXVHV-IAGOWNOFSA-N 273.376 3.826 30 50 CHEA CCS[C@@H](C)C[C@H]1C/C(=N/O)c2c(CC)noc2C1 100551866 KQTKQKSKKRBLDB-BFQJWLLSSA-N 282.409 3.509 30 50 CHEA C[C@]12CC[C@@H]3[C@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O 254013592 UMDCOKNNLDEKJB-QMROVXIMSA-N 286.415 3.655 30 50 CHEA C=CCn1c(-c2cccc3ccccc23)n[nH]c1=S 5817021 YEQVAAACMIBHGZ-UHFFFAOYSA-N 267.357 3.947 30 50 CHEA N#Cc1c(N2CCCC2)nc(-c2ccco2)c2c1CCCC2 19940059 NDAKHEQPLZSQHD-UHFFFAOYSA-N 293.370 3.692 30 50 CHEA C/C(=N\Nc1ccc(Cl)cc1)c1ccc(C(=O)O)cc1 1875258926 TWSBTLKQECRSFE-LICLKQGHSA-N 288.734 3.874 30 50 CHEA Cc1csc2ccc(B3OC(C)(C)C(C)(C)O3)cc12 205875395 YUPDFOMTUGVACB-UHFFFAOYSA-N 274.194 3.509 30 50 CHEA O/N=C/c1sc(N2CCCCC2)nc1-c1cccs1 2325719610 PBJMZNYPHPTWRB-NTEUORMPSA-N 293.417 3.670 30 50 CHEA CC(=O)Nc1scc(-c2cc(C)ccc2C)c1C#N 1056248 XTQWPVKLOUOVPQ-UHFFFAOYSA-N 270.357 3.862 30 50 CHEA CSC1=N/C(=C\c2c(F)cccc2Cl)C(=O)S1 4755182 WQKJXRLILRLDRF-UITAMQMPSA-N 287.768 3.812 30 50 CHEA CCOc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1 100031446 BDZUXIKCTQWRGF-LFIBNONCSA-N 270.288 3.744 30 50 CHEA Cn1cccc1[C@H](C#N)c1ncc(C(F)(F)F)cc1Cl 1385464 JTNPPBPABKEVAW-VIFPVBQESA-N 299.683 3.748 30 50 CHEA Cc1ccc(CC/C(O)=N/C[C@H]2CCO[C@@H]2C(C)C)o1 328611094 KIIABFOJLSLMQL-CZUORRHYSA-N 279.380 3.538 30 50 CHEA O=C(c1ccc(Cl)cc1)[C@@H]1O[C@@H]1C(Cl)(Cl)Cl 71771536 YAIYJBDYMUOYEZ-IUCAKERBSA-N 299.968 3.660 30 50 CHEA C[C@@H](c1ccccc1)[C@@H](CS)NC(=O)OC(C)(C)C 685950276 MANAXOOMAFCKST-WCQYABFASA-N 281.421 3.613 30 50 CHEA C/C(=N/N=Cc1ccc(N(C)C)cc1)c1ccccc1 954204916 TZAMHKUTURYHSL-LGNYSFJJSA-N 265.360 3.596 30 50 CHEA N#CC1(CN2CCC(c3ccccc3F)CC2)CCC1 574602551 OKFNLCBDCVITKJ-UHFFFAOYSA-N 272.367 3.699 30 50 CHEA C(=N/N=C1c2ccccc2-c2ccccc21)\c1ccncc1 312017 YFEDYVFRMJVHIP-FYJGNVAPSA-N 283.334 3.934 30 50 CHEA COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O 5915905 KCTNGNPVURILGU-KRXBUXKQSA-N 288.730 3.950 30 50 CHEA COc1ccc(C/N=C(/S)Nc2ccccc2C)cc1 13468545 SCHVUKKYXJNXDK-UHFFFAOYSA-N 286.400 3.902 30 50 CHEA N#Cc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1 125280 DQTNTQPYAZWWTJ-UHFFFAOYSA-N 271.707 3.856 30 50 CHEA COc1ccccc1/C=N/Nc1cc(C)c2ccccc2n1 4869559 MXCJOQVCDAHLRM-XDHOZWIPSA-N 291.354 3.998 30 50 CHEA Nc1ccc(C(=O)/C=C/c2cccc3[nH]ccc23)cc1 34926313 JINRQSOKLDBKHW-RMKNXTFCSA-N 262.312 3.646 30 50 CHEA O=C1C=C(NCc2ccc(F)cc2)C[C@H](c2ccccc2)C1 100864011 HRQXVHYNFMVEKD-INIZCTEOSA-N 295.357 3.946 30 50 CHEA C[C@H](c1ccc(-c2cccc(C#N)n2)cc1)N1CCCC1 426431025 OJNQYZCXHMVMAC-CQSZACIVSA-N 277.371 3.777 30 50 CHEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)NCc1cccs1 952961368 MJVLEWBCEQRVEQ-CHWSQXEVSA-N 276.405 3.553 30 50 CHEA N#Cc1nc(/C=C/c2ccccc2)oc1NCc1ccco1 5027921 FPTARECHFWZMPA-CMDGGOBGSA-N 291.310 3.922 30 50 CHEA Cc1ccc(S[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1 4832337 BNGHOUOGMJAAFT-CYBMUJFWSA-N 296.395 3.986 30 50 CHEA C=C(C)COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1 6747263 UDMYBWJUGYTQSM-UHFFFAOYSA-N 292.338 3.765 30 50 CHEA C=CC/N=C(/O)c1cccc(-c2noc([C@@H](C)C3CC3)n2)c1 328593815 MXPGNQMRVHESOC-NSHDSACASA-N 297.358 3.741 30 50 CHEA COc1ccc(OC)c(NC(=O)ON=C2CCCCC2)c1 4583124 KDJMCJXJDUPASU-UHFFFAOYSA-N 292.335 3.572 30 50 CHEA CCCCCCCCCOC(=S)SCC(=O)O 101363096 OKVOIWGOPBESPE-UHFFFAOYSA-N 278.439 3.856 30 50 CHEA C/C(=N\N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 26780205 ZQZLZBLVDCVEEE-VCHYOVAHSA-N 262.397 3.670 30 50 CHEA O=C(/C=C/c1cccc(O)c1)c1ccc(Cl)cc1 3884023 VXUPKQBNHDLETK-RUDMXATFSA-N 258.704 3.942 30 50 CHEA CCSc1ccccc1C(=O)Nc1cccc(C#N)c1 6702463 ZKCZFPBPPZAOEQ-UHFFFAOYSA-N 282.368 3.923 30 50 CHEA CO/N=C/c1ccc(Oc2ccc(C)cc2)c([N+](=O)[O-])c1 3133366 UIBGZGQMTKXKIE-MHWRWJLKSA-N 286.287 3.676 30 50 CHEA O=C1C(c2nc3ccc(Cl)cc3[nH]2)=C(O)c2ccccc21 5204581 RDEUNWISIPZVSL-UHFFFAOYSA-N 296.713 3.839 30 50 CHEA CN(C)c1ccc(/C(S)=N\C2CCCCC2)cc1 13519174 BYHWNLONXJIXCV-UHFFFAOYSA-N 262.422 3.762 30 50 CHEA C#CCCC1(CCOC(=O)c2cc(Cl)ccc2C)N=N1 2325900156 MZRHMRJEUICDCV-UHFFFAOYSA-N 290.750 3.771 30 50 CHEA CC1(C)CC(=O)C(=CNc2ccc(F)c(Cl)c2)C(=O)C1 95761 GPZVXZKYYOIMFB-UHFFFAOYSA-N 295.741 3.733 30 50 CHEA C=CCc1ccccc1OCC(=O)NCCC1=CCCCC1 468577 NAHNOGDTGCGUKP-UHFFFAOYSA-N 299.414 3.801 30 50 CHEA CCOc1cccc(C=NN=Cc2cccc(OCC)c2)c1 254392980 NKMUBYOEMHBPBN-UHFFFAOYSA-N 296.370 3.937 30 50 CHEA C#CCCC1(CCC(=O)N2CCCCc3ccccc32)N=N1 952883100 QSVQMPVSWDSJMJ-UHFFFAOYSA-N 295.386 3.712 30 50 CHEA N#Cc1ccc([C@H]2CCCC[C@@H]2O)cc1C(F)(F)F 40862600 MENRRRXHFQYXDW-YPMHNXCESA-N 269.266 3.596 30 50 CHEA COc1ccc(N(CC2CC2)c2cncc(C#N)c2)c(C)c1 2325821478 RURDNUHBMNFJHH-UHFFFAOYSA-N 293.370 3.818 30 50 CHEA CC1(C)[C@@H]2C[C@@]3(C)O[C@]34[C@@H](CC[C@@]3(O)CCCC[C@H]34)[C@@H]21 101142606 RWYIHXWKDUOAFJ-PMGQUQMUSA-N 276.420 3.521 30 50 CHEA CCCCCCCCNC(=O)c1ccc(C)c([N+](=O)[O-])c1 100719646 KSGBGJPFXWSKIW-UHFFFAOYSA-N 292.379 3.994 30 50 CHEA C=CCOc1ccccc1NC(=O)c1ccc(F)cc1 9814919 AWOKEYMLVKKOPI-UHFFFAOYSA-N 271.291 3.643 30 50 CHEA Cc1cccc(-c2nnc(S[C@@H](C)CCC#N)n2C)c1 252507976 WZDWAZIGQYCFEJ-LBPRGKRZSA-N 286.404 3.575 30 50 CHEA COc1ccc(/C=C2/Oc3ccc(Cl)cc3C2=O)cc1 43761377 RSSHFECCGUGPMU-OVCLIPMQSA-N 286.714 3.965 30 50 CHEA Cc1ccc([C@@]2(CC#N)CCO[C@H](C(C)C)C2)cc1 477146 ZVDWJYFFCODMKL-IRXDYDNUSA-N 257.377 3.982 30 50 CHEA C=C(C)c1c(-c2ccc(OC)cc2)noc1C(C)(C)O 4344219 MUEXSRIIZSLKIK-UHFFFAOYSA-N 273.332 3.611 30 50 CHEA C/C(=N\c1ccccc1O)C1=C(O)C[C@@H]2[C@H]1C2(C)C 1772492235 CCIAWPFDHXJGAT-CQGDIQRLSA-N 257.333 3.973 30 50 CHEA CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO 8195649 WWUZIQQURGPMPG-DNWQSSKHSA-N 299.499 3.924 30 50 CHEA endogenous,in-man CCCCCCCCCCC(Cl)(C(=O)O)C(=O)O 2573724 UXRMAGVIGKUBFL-UHFFFAOYSA-N 278.776 3.664 30 50 CHEA C(=N/N=c1\[nH]c2ccccc2s1)\c1c[nH]c2ccccc12 3909721 XJFLTNDKFGTCIO-VCHYOVAHSA-N 292.367 3.646 30 50 CHEA C[C@@H]1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1 249509060 LTEXLUXFVUIUEF-RQDKYUEZSA-N 290.366 3.943 30 50 CHEA O/N=C/c1ccc2cccc(OCc3ccccc3)c2n1 13126741 PYYUETKRCCGPQS-WOJGMQOQSA-N 278.311 3.622 30 50 CHEA C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(C(=O)O)cc1 19954908 GCIQGRJUNBKOFR-ACCUITESSA-N 295.338 3.892 30 50 CHEA CN(C)c1ccc(C=CC(=O)c2ccccc2)cc1 1857777480 PDKPRWFMRVBCOB-UHFFFAOYSA-N 251.329 3.649 30 50 CHEA C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1 1700294 WDEAKMXEZRUYOK-INIZCTEOSA-N 278.399 3.694 30 50 CHEA in-vitro CC(=O)Nc1ccc(/C=C2/CCc3ccccc3C2=O)cc1 35080480 RERQTUGPOVUEME-VBKFSLOCSA-N 291.350 3.858 30 50 CHEA O/C(=N/C1CCC2(CC1)CC2)c1cc(F)cc2nccnc12 329971205 XODRVSZCVZNKER-UHFFFAOYSA-N 299.349 3.796 30 50 CHEA C(=N/c1nc2ccccc2s1)\c1ccc2c(c1)OCO2 43761155 GRAZYXHVOXFKAW-LZYBPNLTSA-N 282.324 3.776 30 50 CHEA Cc1c(NCc2ccc(C#N)cc2)cnn1C1CCCC1 195456917 YPJPXOQXZSXDBK-UHFFFAOYSA-N 280.375 3.790 30 50 CHEA COc1ccc(C(=O)/C=C\c2cccs2)cc1OC 12952542 OTDMQXNDRHCXPL-SREVYHEPSA-N 274.341 3.661 30 50 CHEA COc1ccc([C@@H]2CC(=O)C=C(NCCC(C)C)C2)cc1 18250676 KFTCVHYTQYIZQI-HNNXBMFYSA-N 287.403 3.661 30 50 CHEA CC[C@H]1c2ccccc2CCN1c1ncc(C#N)cc1F 591147219 RZJOOELIXZTCLK-INIZCTEOSA-N 281.334 3.606 30 50 CHEA Cc1c(CC(C)C)nc(C#N)c(N)c1-c1ccccc1 53801 CRNDUTGMYAELLD-UHFFFAOYSA-N 265.360 3.709 30 50 CHEA COc1ccc(C(=O)/C=C(\C)NCc2ccccc2)cc1 4819992 MWEJSTOTEKQTOQ-WYMLVPIESA-N 281.355 3.572 30 50 CHEA Cc1ccc(OCCCC(=O)Nc2ccc(C#N)cc2)cc1 3437275 XOQMINKTQRTGAQ-UHFFFAOYSA-N 294.354 3.664 30 50 CHEA Cc1ncsc1N=C(O)CCc1ncc(C(C)(C)C)o1 328663583 BDTJHBUJBPKNLD-UHFFFAOYSA-N 293.392 3.958 30 50 CHEA C[C@H]1C[C@@H](C)CN(c2oc(-c3ccc(F)cc3)nc2C#N)C1 13646858 YNFGTUCWIRQEKB-TXEJJXNPSA-N 299.349 3.835 30 50 CHEA N#CC1(c2ccc(Cl)cc2)Cc2ccccc2C1 61997379 MWXLEAGTVDJMCR-UHFFFAOYSA-N 253.732 3.900 30 50 CHEA CCCC[C@](C#N)(Cn1cncn1)c1ccc(Cl)cc1 2041294 HZJKXKUJVSEEFU-HNNXBMFYSA-N 288.782 3.583 30 50 CHEA biogenic,in-vitro C#CC1(NC(=O)Nc2cccc(Cl)c2)CCCCC1 4108924 FYSZHTLQAAFJFW-UHFFFAOYSA-N 276.767 3.798 30 50 CHEA N#Cc1ccccc1Oc1nc(-c2ccccc2)ns1 120412395 XVDFJAURMLNUJF-UHFFFAOYSA-N 279.324 3.869 30 50 CHEA C=C[C@@]12[C@H]3[C@H]4[C@H]5[C@H]6C[C@H]4[C@@H]1[C@@H]1C[C@@H]4[C@@H]6[C@@H]6[C@H]7[C@@H]([C@H]3[C@H]56)[C@H]2[C@H]1[C@@H]74 257356112 FVZSEHVQUPMZEU-JPWHMZLWSA-N 288.434 3.550 30 50 CHEA C=CCN(CC=C)CCOc1ccc2ccccc2c1 20272396 OWLAKHOBDSFFKI-UHFFFAOYSA-N 267.372 3.893 30 50 CHEA CCn1ccc(C(=O)/C=C/c2c(F)cccc2Cl)n1 6490332 MOSWFHICRDHEQR-VOTSOKGWSA-N 278.714 3.592 30 50 CHEA Cc1ccc(C(=O)Nc2ccccc2C#N)c(Cl)c1 458410 KTCBVXYDLJBRNK-UHFFFAOYSA-N 270.719 3.772 30 50 CHEA CC(=O)c1ccc(/N=C2/NC(C)(C)Cc3ccccc32)cc1 5481265 STFMQRSATBZCOL-UHFFFAOYSA-N 292.382 3.892 30 50 CHEA N#Cc1c(-c2ccccc2)c2c([nH]c1=O)-c1ccccc1CC2 159949 PVQDXCMMWZBOBY-UHFFFAOYSA-N 298.345 3.679 30 50 CHEA C=CCNCc1ccccc1OCc1ccccc1 6703095 RVGQBIPYLDFPAC-UHFFFAOYSA-N 253.345 3.541 30 50 CHEA Cc1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1 10434324 AXEFEFYFUTVALU-UHFFFAOYSA-N 278.355 3.632 30 50 CHEA C=C(C)c1nnc(-c2ccc(Br)cc2)o1 38537004 YUUBWQRLLKKXNN-UHFFFAOYSA-N 265.110 3.532 30 50 CHEA in-vitro C=CCCC(=O)N[C@@H](C)c1ccc2cc(OC)ccc2c1 670448122 OLNBISUNZAURKZ-ZDUSSCGKSA-N 283.371 3.992 30 50 CHEA Cc1[nH]c2ccccc2c1/C(Cc1ccccc1)=N/O 12437307 QGSGURFVMITLNU-KNTRCKAVSA-N 264.328 3.897 30 50 CHEA C[C@@H]1COC2=C1C(=O)c1ccc3c(c1C2=O)CCCC3(C)C 14559071 VUIHARLRBGHPEA-SNVBAGLBSA-N 296.366 3.600 30 50 CHEA biogenic,in-vitro O=C1/C(=C\c2ccccc2O)Oc2ccc(Cl)cc21 43761378 XJSZEMLMIBPIQA-VGOFMYFVSA-N 272.687 3.662 30 50 CHEA C[C@]1(C#N)CCCN(Cc2[nH]c3ccccc3c2Cl)C1 670449176 HWOHCAOQSQYYSH-MRXNPFEDSA-N 287.794 3.947 30 50 CHEA C=CC[C@H](Oc1ccccc1)n1nnc2ccccc21 5480650 AQTOYBKYBCAJPU-INIZCTEOSA-N 265.316 3.585 30 50 CHEA C=C(Cl)COc1ccc2c(CC)cc(=O)oc2c1C 859016 FIFOUHQPLVMKGX-UHFFFAOYSA-N 278.735 3.795 30 50 CHEA Cc1ccsc1C(=O)Nc1sc(C)c(C)c1C#N 2772232 GAWKYUZQZOJMFF-UHFFFAOYSA-N 276.386 3.859 30 50 CHEA C=C[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]4[C@@H]4[C@H]8C[C@H]([C@H]43)[C@@H]1[C@@H]1C[C@H]([C@@H]87)[C@H]6[C@@H]1[C@H]52 257356114 FVZSEHVQUPMZEU-VHEGGWJISA-N 288.434 3.550 30 50 CHEA COc1ccc(Cl)cc1NCc1ccc(C#N)cc1 923771 JJURGSXLZFWGRX-UHFFFAOYSA-N 272.735 3.832 30 50 CHEA N#Cc1c(/N=C/N2CCCC2)sc2c1CCCCC2 180770 AIXMVRYALUKSMI-GZTJUZNOSA-N 273.405 3.644 30 50 CHEA CC(C)CC[C@@H]1C[C@@H]1C(=O)Nc1ccccc1C#N 12382192 SSBUZOOIRWMMGG-OCCSQVGLSA-N 256.349 3.569 30 50 CHEA O=C1/C(=C\c2c(Cl)nc3ccccn23)Cc2ccccc21 2332237316 ZMQFGEGVERZLJW-BENRWUELSA-N 294.741 3.810 30 50 CHEA C=C(C)CC[C@H](C)NCc1nn(C)c2ccc(C)cc12 65465321 QYDIBGWUFSYGJI-AWEZNQCLSA-N 271.408 3.716 30 50 CHEA N#Cc1cnn2c(-c3ccc(Cl)cc3Cl)ccnc12 3016196 CVINERCOHHDHEQ-UHFFFAOYSA-N 289.125 3.575 30 50 CHEA C=CCCc1ccccc1NC(=O)N1CCCSCC1 241401093 NBCZFPVKGLXUQF-UHFFFAOYSA-N 290.432 3.776 30 50 CHEA C=CCOc1cc(Cl)c(CN2CC[C@H]2C)cc1OC 820491567 UTXFRPMZFACGOL-LLVKDONJSA-N 281.783 3.508 30 50 CHEA CCOC(=O)[C@H](c1ccccc1)[C@H](C#N)c1ccccc1 1908708293 DWRGTAMPMYUAPH-IAGOWNOFSA-N 279.339 3.641 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccccc2N(C)C)cc1 5208198 DZAYYURLTAYCTQ-JLHYYAGUSA-N 281.355 3.657 30 50 CHEA O=[N+]([O-])c1ccccc1N/N=C1\C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 1875390437 UTONJOSADZOZTK-TXFYKWTASA-N 285.347 3.819 30 50 CHEA C=CCCCCCCCCC(=O)OCC[N+](C)(C)CC 4566951 MZLQWPBSKBCXCA-UHFFFAOYSA-N 284.464 3.933 30 50 CHEA CCCCCCCC(=O)c1ccc(O)c(C(=O)O)c1 100032483 IXIGWKNBFPKCCD-UHFFFAOYSA-N 264.321 3.634 30 50 CHEA Fc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1 1299371 BQXZWCHKNUPJFM-LICLKQGHSA-N 298.346 3.629 30 50 CHEA COc1ccc(/C=C/C(=O)c2cc(OC)ccc2OC)cc1 4252718 VRAOKQZJGLVVFP-UXBLZVDNSA-N 298.338 3.609 30 50 CHEA CN(C)CC[C@](C#N)(Cc1ccccc1)c1ccccc1 394144 ILTLPNDKHJXRGX-LJQANCHMSA-N 278.399 3.642 30 50 CHEA Cc1cc(C(=O)O)ccc1N/C=C/C(=O)c1cccs1 2853036 MMMCYEZRCVFMOQ-VOTSOKGWSA-N 287.340 3.563 30 50 CHEA CCCSC1=N/C(=C\c2ccsc2)C(=O)S1 4915160 QSDCFDYVYAOMHU-TWGQIWQCSA-N 269.416 3.862 30 50 CHEA CC/C(=C/C(=O)c1ccncc1)Nc1ccc(OC)cc1 102440015 JYSKIYFYSMLMMV-OWBHPGMISA-N 282.343 3.679 30 50 CHEA CCOc1ccc(/C=C2\N=C(SC)SC2=O)cc1C 461005 UFUSASGEGYYYBL-FLIBITNWSA-N 293.413 3.727 30 50 CHEA CC1(C)Cc2ccccc2/C(=N\N=C2CCCCC2)N1 5686096 AEIORMHYFYBGDJ-UHFFFAOYSA-N 269.392 3.678 30 50 CHEA C=CCOc1ccc2c(C)c(CC)c(=O)oc2c1C 2180708 XPZAYRMIKDJWTG-UHFFFAOYSA-N 258.317 3.537 30 50 CHEA C[C@H](c1ccccc1)[C@H](C#N)S[C@H]1CCCOC1 1875394195 YFVOKQVROOWLRW-SNPRPXQTSA-N 261.390 3.594 30 50 CHEA C=CC(C)(C)[C@H]1Nc2ccccc2[C@H]1CCCCO 12381794 CFWDENGKAQIHGO-ZBFHGGJFSA-N 259.393 3.939 30 50 CHEA C=CCc1cc(Cl)ccc1OCCN1CCCC1 310922 LDNXAVZMUSHNLU-UHFFFAOYSA-N 265.784 3.543 30 50 CHEA N#Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1 4798575 HLEBLTLDIXQPRJ-UHFFFAOYSA-N 285.346 3.842 30 50 CHEA C=CCNCCCCOc1cc(C)c(Cl)c(C)c1 23634223 BNRHQWRZYODJCQ-UHFFFAOYSA-N 267.800 3.891 30 50 CHEA CC#CC(=O)N1CC[C@H](C)[C@H]1c1ccc(C(F)(F)F)cc1 330032673 QKHCDFCTYXWUJH-NHYWBVRUSA-N 295.304 3.638 30 50 CHEA C=CCCCCCCCCNC(=O)C(F)(F)F 136783244 XYRSNIPQOBJXDR-UHFFFAOYSA-N 251.292 3.582 30 50 CHEA CCC(O)=Nc1ccccc1/C(O)=N/CC[C@@H]1CCCO1 328594190 XWNGVVWTYGTQHT-LBPRGKRZSA-N 290.363 3.558 30 50 CHEA Cc1cc(C)c(C#N)c(SCc2ccc(C#N)cc2)n1 617194 CZGLJFNARSFOMG-UHFFFAOYSA-N 279.368 3.734 30 50 CHEA COc1cccc(/C=C/C(=O)c2ccc(C)cc2)c1 5217292 VZTOKLPSOAOMQW-DHZHZOJOSA-N 252.313 3.900 30 50 CHEA Cc1ccccc1/C=C/C(=O)c1ccccc1N(C)C 25665881 DTSZCKLSODVEFH-OUKQBFOZSA-N 265.356 3.957 30 50 CHEA C[C@@H](c1ccc(-c2nccnc2C#N)cc1)N1CCCCC1 65419773 KZSJLNPBWQEHBU-AWEZNQCLSA-N 292.386 3.562 30 50 CHEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)CCc1ccc(OC)cc1 213073502 GSYPROQQFWDRSY-RDJZCZTQSA-N 299.414 3.750 30 50 CHEA O=C1/C(=C\c2ccc3c(c2)OCO3)Sc2ccccc21 4991783 RHBOABLKHKBOQT-OVCLIPMQSA-N 282.320 3.745 30 50 CHEA C=CCOc1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 6744858 MCIPPSOXOAMGHQ-AWEZNQCLSA-N 297.354 3.657 30 50 CHEA C=CCOc1ccccc1NC(=O)c1ccc(OCC)cc1 9815624 LCVNUPHNLOYPBB-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA C=CCNc1nc(Nc2cccc(O)c2)nc2ccccc12 41150571 LXOQTAWETPRUTL-UHFFFAOYSA-N 292.342 3.677 30 50 CHEA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)C(=O)[C@@H]3O[C@@H]3[C@H]12 257356668 JORKPPZTZOSXIM-PGNHOOTLSA-N 288.431 3.976 30 50 CHEA COc1ccc(/C=C/C(=O)c2cccc(OC)c2)cc1 5073192 FUXQAGDIFDLZMZ-DHZHZOJOSA-N 268.312 3.600 30 50 CHEA N#Cc1c(NC2=CC(=O)CCC2)sc2c1CCCC2 109166 FNFIVBURIDEVAP-UHFFFAOYSA-N 272.373 3.547 30 50 CHEA Cc1[nH]c2ccccc2c(=O)c1C(=O)/C=C/c1ccccc1 9046080 GLMXCYNQAMJMGO-VAWYXSNFSA-N 289.334 3.733 30 50 CHEA biogenic C=CC[N@+]1(C)C[C@@H](C)C(=NNc2ccccc2)C[C@H]1C 253487204 GPOJJAKGYOUCID-STXHMFSFSA-N 272.416 3.515 30 50 CHEA N#CCc1ccc(Cl)c(Cl)c1OC(F)F 263624461 QSNYQXQXBZVYLI-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA C=C(C)C[C@@H](C)C(=O)Nc1ccccc1-c1cc[nH]n1 888099573 AZPMRHGNDACQGL-GFCCVEGCSA-N 269.348 3.618 30 50 CHEA Cc1cc(C)c[n+]([C@@H](C)C(=O)c2ccc(Cl)cc2)c1 3131053 VTOSVPCQVPYPIG-ZDUSSCGKSA-N 274.771 3.688 30 50 CHEA O=C1/C(=C\c2cccc([N+](=O)[O-])c2)Sc2ccccc21 15229367 YLKDLJHTBANTDU-NTEUORMPSA-N 283.308 3.924 30 50 CHEA CCCC1CCC(c2ccc(C(=O)NO)cc2)CC1 22033046 DXKONNSQIFSTPK-UHFFFAOYSA-N 261.365 3.880 30 50 CHEA C#CCOc1ccccc1NC(=O)c1ccccc1SC 194385318 MYGXIQCVZFFWEU-UHFFFAOYSA-N 297.379 3.673 30 50 CHEA CCSc1ccccc1C(=O)Nc1ccccc1C#N 2852699 HLRNRGSCAUEAHL-UHFFFAOYSA-N 282.368 3.923 30 50 CHEA COc1ccc(/C=N/Sc2ccc([N+](=O)[O-])cc2)cc1 4831659 FAUNDYRHFPARJU-XNTDXEJSSA-N 288.328 3.730 30 50 CHEA N#Cc1cc(Cl)cc(Br)c1Cl 36532910 PWTKUSJMSXLWML-UHFFFAOYSA-N 250.910 3.628 30 50 CHEA Cc1cc(=O)oc2cc(/N=C(\O)Cc3ccccc3)ccc12 56717 UQUMDDZAFRUNFQ-UHFFFAOYSA-N 293.322 3.932 30 50 CHEA Clc1cccc(/N=C/c2ccc3c(c2)OCO3)c1 2164435 DXEKZNILUSRNIY-LZYBPNLTSA-N 259.692 3.819 30 50 CHEA N#Cc1ccccc1Oc1cc(-c2cccs2)ncn1 2325864889 CNWGJSSJJSPVDV-UHFFFAOYSA-N 279.324 3.869 30 50 CHEA C=CCOc1ccc(CNCc2cccs2)cc1 2178129 AGZQEJIQEPFVNX-UHFFFAOYSA-N 259.374 3.603 30 50 CHEA CCCCCCCCCCCCOC(=O)[C@H](C)O 72399976 QQQMUBLXDAFBRH-AWEZNQCLSA-N 258.402 3.831 30 50 CHEA in-vitro Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccn1 100033108 AHSQFVPMFKTIHM-FRKPEAEDSA-N 267.115 3.845 30 50 CHEA O=C1/C(=C\c2ccccc2)CC[C@]2(CCCO2)[C@@]12CCCO2 1501069329 RUANXNKNYYZHHD-ZHQMRIERSA-N 298.382 3.531 30 50 CHEA O/N=C/c1ccc(OCc2ccccc2Cl)cc1 4498704 RIXPNWPKNIZOHD-CXUHLZMHSA-N 261.708 3.727 30 50 CHEA CN(C)/C=C/C(=O)c1ccc(-c2ccccc2)cc1 167548 VOZCAYLHVNCRJS-OUKQBFOZSA-N 251.329 3.612 30 50 CHEA in-vitro C=C(Cl)COc1cc(C)cc2oc(=O)cc(CC)c12 1164452 BGEHZHSTYYQOOZ-UHFFFAOYSA-N 278.735 3.795 30 50 CHEA CC(C)[C@@H](c1ccccc1)S(=O)(=O)OCC(C)(C)C 2165412 WRIHAFNWLDGYKD-AWEZNQCLSA-N 284.421 3.776 30 50 CHEA CC(C)=C[C@@H]1[C@H](C(=O)N[C@]2(C#N)CCC[C@H](C)C2)C1(C)C 252515222 HWZUYTMXTHSULC-LUXYFRNMSA-N 288.435 3.813 30 50 CHEA CSc1ccc(NC(=O)c2ccc(F)cc2)cc1C#N 3104719 GVZHOHJJYRNIGT-UHFFFAOYSA-N 286.331 3.672 30 50 CHEA C#CCCC1(CCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)N=N1 1615000596 XINYPPHZXIGLJU-GJZGRUSLSA-N 287.407 3.523 30 50 CHEA O=C(/C=C/Nc1cccc(Br)c1)c1ccco1 616357 UCPQZLPRACXZIT-VOTSOKGWSA-N 292.132 3.851 30 50 CHEA COc1ccc(O)c(/C=N/CCc2c[nH]c3ccccc23)c1 3129785 UCCBJYIBVULASF-YBFXNURJSA-N 294.354 3.544 30 50 CHEA C=CCOc1ccc(NC(=O)c2ccccc2F)cc1 4855252 JOGICFSSIBLQRN-UHFFFAOYSA-N 271.291 3.643 30 50 CHEA COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1O 4865535 RNKUTENPRDOAMH-SOFGYWHQSA-N 288.730 3.950 30 50 CHEA O=[N+]([O-])c1cccc(/C=N/Nc2ccc3ccccc3n2)c1 4982227 KMZUXMDECSSILM-GZTJUZNOSA-N 292.298 3.589 30 50 CHEA Cc1ccc(SCCC(=O)Nc2ccccc2C#N)cc1 9426683 HDRUZPWURBWWCX-UHFFFAOYSA-N 296.395 3.988 30 50 CHEA N#CCc1ccc(NC(=O)CCc2ccccc2Cl)cc1 28437341 SLTFGTOTNPQSPH-UHFFFAOYSA-N 298.773 3.977 30 50 CHEA Cc1nsc(N2CCC[C@H]2c2cccs2)c1C#N 242147461 WSAZUOGVQYKXAE-NSHDSACASA-N 275.402 3.726 30 50 CHEA O=[N+]([O-])c1ccc(/N=C/C=C/c2ccccc2)c([N+](=O)[O-])c1 4796073 RDGFLDYKXJRFIU-LVVPDBGKSA-N 297.270 3.919 30 50 CHEA C[C@@H]1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1 252438320 ZIDKQCBQNLSWTG-YXFRMVIDSA-N 290.366 3.943 30 50 CHEA Cc1ccc(-c2n[nH]c3c2C(=NO)c2ccccc2-3)cc1 245240161 LWYLQOXGXKHIHX-UHFFFAOYSA-N 275.311 3.592 30 50 CHEA C[C@H](Nc1cccc(C#N)c1)c1cccc(CN(C)C)c1 585135256 KWCRUGTXHJWPIB-AWEZNQCLSA-N 279.387 3.793 30 50 CHEA Cc1c(Cl)cccc1NC=C1C(=O)CC(C)(C)CC1=O 257537 JTBHGLYBCFQLGL-UHFFFAOYSA-N 291.778 3.902 30 50 CHEA COc1ccc(N/C(S)=N\Cc2ccc(F)cc2)cc1 227908 VLSUCNDQOCTPEP-UHFFFAOYSA-N 290.363 3.732 30 50 CHEA c1cc2c3c(c1)/C(=N\OCCC1CC1)CC[C@H]3CN2 2325703922 QJDLDYNIEIZTIM-XHAIIGHRSA-N 256.349 3.510 30 50 CHEA CSc1nc(C)c(C(=O)Nc2ccccc2)c(C)c1C#N 181197 KJJDYOHIROOAMK-UHFFFAOYSA-N 297.383 3.544 30 50 CHEA [N-]=[N+]=Nc1ccccc1NC(=O)Cc1ccccc1 33708175 DINUYECBHBCLRC-UHFFFAOYSA-N 252.277 3.810 30 50 CHEA O=[N+]([O-])c1cc(/C=N/O)ccc1SCc1ccccc1 8672012 CETBIGPNTSZNJQ-OQLLNIDSSA-N 288.328 3.695 30 50 CHEA CCOc1cc(/C=N/O)ccc1OCc1ccc(F)cc1 100888945 QJRMVLSNYMICMY-VCHYOVAHSA-N 289.306 3.612 30 50 CHEA C=C(C)[C@H]1CC=C(CN2CCC(C(=O)OCC)CC2)CC1 4988473 XJQHJEAEPFCAEQ-INIZCTEOSA-N 291.435 3.564 30 50 CHEA CC(C)(C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1 6293997 PIVRCERTYIWPIP-UHFFFAOYSA-N 292.334 3.856 30 50 CHEA CCCCCCCCCCSC[C@H](O)C[N+](C)(C)C 100990382 FBJJOCQCRINCKI-MRXNPFEDSA-N 290.537 3.927 30 50 CHEA CN/N=C1/CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 253418504 SBVFQTNRIXLYNI-QIXFRFBISA-N 298.430 3.824 30 50 CHEA CCCCCC/C=C\CCCCC/C=C/[C@@H](O)[C@@H](N)CO 85894573 PZYQAHLJANGLKE-ZLHPJBHGSA-N 297.483 3.700 30 50 CHEA N#Cc1ccc(NCc2cc(-c3ccccc3)on2)cc1 301066601 GRLDVOZECNEEHR-UHFFFAOYSA-N 275.311 3.825 30 50 CHEA CCC[C@@H]1/C(=N\O)C[C@H](c2ccco2)N[C@@H]1c1ccco1 16671714 JMOPJIQNJJMZHQ-DPGBYQNNSA-N 288.347 3.895 30 50 CHEA N#Cc1cn(CCOc2ccc(F)cc2)c2ccccc12 382163 OSUKYUZITILLHQ-UHFFFAOYSA-N 280.302 3.731 30 50 CHEA C#CC(C)(C)OC(=O)Nc1cccc(C(F)(F)F)c1 2532677 VGNSWIRCHXTNKS-UHFFFAOYSA-N 271.238 3.666 30 50 CHEA Cc1[nH]c2ccccc2c1/C=C/C(=O)c1ccncc1 4006505 LKXOPRJGYYWDEI-VOTSOKGWSA-N 262.312 3.767 30 50 CHEA N#Cc1c2c(c(C(F)(F)F)[nH]c1=S)CCCC2 2738246 MAWZDKCTPKZVMI-UHFFFAOYSA-N 258.268 3.513 30 50 CHEA Cc1nc(C#N)sc1-c1cccc2cnccc12 2325854927 AHXALCSOMCXOMK-UHFFFAOYSA-N 251.314 3.538 30 50 CHEA N#Cc1c(Cl)cc(Br)cc1Cl 63772425 NKWBLKGGKNHCSU-UHFFFAOYSA-N 250.910 3.628 30 50 CHEA Oc1ccc(/C=N/OCc2ccc(C(F)(F)F)cc2)cc1 4088935 CRYDUZSLNLXVRH-DJKKODMXSA-N 295.260 3.962 30 50 CHEA C=CCc1ccc(Oc2ccc(C(C)=O)cn2)c(OC)c1 952961365 LXHJEIACIJEARM-UHFFFAOYSA-N 283.327 3.814 30 50 CHEA O=C(O/N=C/c1cccc(Cl)c1)c1cccc(F)c1F 453794 WLFUIJZBPRJRQL-QGMBQPNBSA-N 295.672 3.809 30 50 CHEA N#Cc1cnc2cc(F)c(Br)cc2c1Cl 16697142 PUSFOSHTEIMZEI-UHFFFAOYSA-N 285.503 3.661 30 50 CHEA N#Cc1nc([C@H]2C[C@@H]2c2cccc(F)c2)oc1NC1CC1 1857799717 VVERMBUDCSJNCF-OLZOCXBDSA-N 283.306 3.531 30 50 CHEA CC1(C)OB(C2=CC[C@H](C(F)(F)F)CC2)OC1(C)C 169743521 WZIGWZGLMLDGKU-VIFPVBQESA-N 276.107 3.907 30 50 CHEA CCCCCCCCCCCC[n+]1cccc(C(N)=O)c1 1694455 PLLLKQPEFSRIPV-UHFFFAOYSA-O 291.459 3.994 30 50 CHEA C=C(C)COc1ccc(C(=O)Nc2cccc(C)n2)cc1 6715851 JCYZGWGVYUKHEG-UHFFFAOYSA-N 282.343 3.597 30 50 CHEA C1CC2(C1)CS/C(=N/C13CC4CC(CC(C4)C1)C3)O2 23114884 FXSHSTINWVTMNN-SAPNQHFASA-N 277.433 3.997 30 50 CHEA Cc1ncc(-c2ccc(C(C)(C)C#N)cc2)nc1C 215100110 XZADGNXMXUPKAO-UHFFFAOYSA-N 251.333 3.562 30 50 CHEA Oc1ccc2ccccc2c1/C=N\Cc1cccnc1 95857885 KEJZYIVPICKCDD-UNOMPAQXSA-N 262.312 3.560 30 50 CHEA N#CCc1cc(Cl)c(Cl)cc1OC(F)F 263625111 WVYMYFLKJIESNJ-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA CC[C@@H](C(=O)Nc1ccccc1C#N)c1ccccc1 456061 NJDJIBCVGFUGOR-OAHLLOKOSA-N 264.328 3.691 30 50 CHEA C=CC[C@H]1CC=C[C@H](CCCC)N1Cc1nnc(C)o1 1529184513 AABJUUIYAJNWLD-GJZGRUSLSA-N 275.396 3.643 30 50 CHEA C=CCn1c([C@@H](C)Oc2ccccc2C)n[nH]c1=S 6401869 RASINPALMTXUMF-LLVKDONJSA-N 275.377 3.575 30 50 CHEA in-vitro C=CCNCCOc1ccc2ccccc2c1Cl 4842200 GAABZJURVKSYEA-UHFFFAOYSA-N 261.752 3.648 30 50 CHEA C=CCN1Cc2cc(OC)c(OC)cc2C2(CCCC2)C1 290091 AKGPIGSASWERTH-UHFFFAOYSA-N 287.403 3.517 30 50 CHEA biogenic CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C 612796 PEHZIMXGJRCCQT-UHFFFAOYSA-N 262.378 3.603 30 50 CHEA CCc1ccc(/C=C(\C)C(=O)c2c(C)cc(C)[nH]c2=O)cc1 5033842 MXFIKEXXELNCBD-ACCUITESSA-N 295.382 3.840 30 50 CHEA O=C1CCCC2=C1[C@H](c1ccncc1)Nc1ccccc1N2 107423 IQXQZEYNEDCXDV-SFHVURJKSA-N 291.354 3.667 30 50 CHEA CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccccc1C#N 6703769 CCJIRIJFHJCEKS-MRXNPFEDSA-N 294.354 3.663 30 50 CHEA Oc1ccccc1/C=N/c1cccc(-c2cnc[nH]2)c1 255219 PCKQEGOEGWLCSH-GIJQJNRQSA-N 263.300 3.533 30 50 CHEA C=CCOc1ccc(NC(=O)c2ccccc2C)cc1 4868313 WQDLMSOHIDDKQJ-UHFFFAOYSA-N 267.328 3.812 30 50 CHEA C/C(=C\C(=O)c1cccnc1)Nc1ccc(C)cc1 8572910 QKXUKAUFFRTIFS-JLHYYAGUSA-N 252.317 3.589 30 50 CHEA Cc1cc(C#N)nc(N2CCC[C@H]2c2ccccc2Cl)n1 285958763 AFCRXGPFLRFWMD-HNNXBMFYSA-N 298.777 3.652 30 50 CHEA C=CCn1c(S)nnc1-c1ccc(Cl)c(Cl)c1 5817020 MRLFJUYOVZAQLK-UHFFFAOYSA-N 286.187 3.727 30 50 CHEA in-vitro C=CCCC1(c2noc(-c3occc3C)n2)CCOCC1 1776005327 CXFILMIEVAKYFM-UHFFFAOYSA-N 288.347 3.652 30 50 CHEA O=C(c1ccc(F)c(C(F)(F)F)c1)C(F)(F)F 100731131 BGAMLBLEPGFYPV-UHFFFAOYSA-N 260.108 3.590 30 50 CHEA N#Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1 4529749 XCBOWRSWXPITOO-UHFFFAOYSA-N 281.355 3.680 30 50 CHEA C=CCN(Cc1ccccc1Cl)C(=O)CCCC(C)=O 55271550 GJLZXIGVVBNAJG-UHFFFAOYSA-N 293.794 3.614 30 50 CHEA CC[C@H](C)n1ncc(N/C(O)=N/[C@H]2CC=CCC2)c1C 331149448 TXMFXRTVZFQSKB-AAEUAGOBSA-N 276.384 3.597 30 50 CHEA CC(C)n1ncnc1CSc1ccc(C#N)cc1Cl 278824027 YDZQHYNXGFZJQO-UHFFFAOYSA-N 292.795 3.676 30 50 CHEA Cc1cc(C)cc(/N=C/c2ccc3c(c2)OCO3)c1 2164439 CPQQHOAJFCXMBG-RQZCQDPDSA-N 253.301 3.783 30 50 CHEA CC[C@H](Oc1ccccc1C)C(=O)Nc1ccccc1C#N 6703768 CCJIRIJFHJCEKS-INIZCTEOSA-N 294.354 3.663 30 50 CHEA CN1/C(=C\C(=O)COc2ccccc2)Sc2ccccc21 101123621 PKOPZFGZFOAVGH-GZTJUZNOSA-N 297.379 3.718 30 50 CHEA C#CCN(CC=C)Cc1nc(-c2ccc(C)s2)oc1C 20912525 ZGLLHMQSGMVHKW-UHFFFAOYSA-N 286.400 3.641 30 50 CHEA C=C(C)[C@@H](NC(=O)CC(F)(F)F)c1ccc(F)c(F)c1 186054653 JGOJMMYXKGENKE-GFCCVEGCSA-N 293.235 3.651 30 50 CHEA CCCCCCCCOc1cc(N)nc(SC)n1 2023506 SZZLNKASTUDSEB-UHFFFAOYSA-N 269.414 3.520 30 50 CHEA C=CCn1c([C@H](C)Oc2cccc(Cl)c2)n[nH]c1=S 2526653 VRSMSCVGAYKVFE-VIFPVBQESA-N 295.795 3.920 30 50 CHEA in-vitro C#CCOc1ccc(CN[C@@H](C)c2ccccc2)cc1OC 2846094 DYQLYNQHPYWWJV-HNNXBMFYSA-N 295.382 3.558 30 50 CHEA C=CCSc1ccccc1C(=O)Nc1nccs1 6747046 WPLWYRGXPJBJTR-UHFFFAOYSA-N 276.386 3.674 30 50 CHEA C[C@H](OCCCNc1ccnc(C#N)c1)c1ccccc1 225816347 YIKNRSGFDWTOAD-AWEZNQCLSA-N 281.359 3.533 30 50 CHEA CCN(C(=O)c1ccccc1C#N)C1CCCCCC1 67541300 QERXNQOGNLLBDJ-UHFFFAOYSA-N 270.376 3.743 30 50 CHEA N#Cc1ccccc1NC(=O)Nc1cccc(Cl)c1 184873 DYNXMDAIFXXRPE-UHFFFAOYSA-N 271.707 3.856 30 50 CHEA C/C(=N/NC(=S)Nc1cccc(C)c1)c1ccccc1 12403845 MCJIXNUKGJCWRD-AQTBWJFISA-N 283.400 3.706 30 50 CHEA C#Cc1ccc([C@H]2CCCN2C(=O)c2ccoc2C)cc1 1875312908 JSHCCRYSMFNIIE-QGZVFWFLSA-N 279.339 3.547 30 50 CHEA CC1(C)OB(c2cc(Cl)cc(C3CC3)c2)OC1(C)C 203613581 XDXVZNJIUPVJII-UHFFFAOYSA-N 278.588 3.517 30 50 CHEA N#CCc1c(Cl)ccc(Cl)c1OC(F)F 263623485 HVSUVULUQYQLFY-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA CCCCC(=O)Nc1sc2c(c1C#N)CCCC2 1769320 RPRZYWATZOLYHC-UHFFFAOYSA-N 262.378 3.627 30 50 CHEA Cn1c(SCc2cccc(C#N)c2)nc2ccccc21 7343486 GJILLVSPYOUBDO-UHFFFAOYSA-N 279.368 3.737 30 50 CHEA N#Cc1cnc(N[C@H]2C[C@@H]2Cc2ccccc2)c(Cl)c1 462871564 AHMFHUNJPPUFJY-ZFWWWQNUSA-N 283.762 3.650 30 50 CHEA Clc1ccccc1N=Cc1ccc2c(c1)OCO2 254399163 JAANGTGIEOZZHP-UHFFFAOYSA-N 259.692 3.819 30 50 CHEA Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2)c(C)c1 254525290 DBDZIKXNGYFZNF-UHFFFAOYSA-N 254.289 3.962 30 50 CHEA CC1(C)OB(c2ccc(Cc3ccccc3)cc2)OC1(C)C 169743516 FPLGWDLJBAAWHO-UHFFFAOYSA-N 294.203 3.577 30 50 CHEA in-vitro C(#Cc1ccc(CN2CCCC2)cn1)CC1CCCC1 1506397757 HBGZOIFPCPUCSW-UHFFFAOYSA-N 268.404 3.609 30 50 CHEA C=CCn1c([C@H](CCC(C)C)CC(C)(C)O)n[nH]c1=S 5789649 RJWQBXHNZUOUFK-GFCCVEGCSA-N 297.468 3.807 30 50 CHEA CC1(C)OB(c2ccc(-c3ccccc3)cc2F)OC1(C)C 169794669 GVDVTJCHDGZBAD-UHFFFAOYSA-N 298.166 3.792 30 50 CHEA C=CCOc1ccc(NC(=O)COc2cccc(C)c2)cc1 6746112 HHLNJVKUYWREKT-UHFFFAOYSA-N 297.354 3.577 30 50 CHEA C=C(C)CN(CC)[C@@H](C)Cc1ccc(OC)c(OC)c1 4989451 YNDYODVQQOMZEP-AWEZNQCLSA-N 277.408 3.533 30 50 CHEA N#CC1(/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)CCCC1 328614643 WMQDIGHKRHWAND-HZPDHXFCSA-N 298.386 3.805 30 50 CHEA Cc1[nH]c2c(C#N)cc(F)c(Br)c2c1C 584641104 DQAHRODTYYXRRM-UHFFFAOYSA-N 267.101 3.558 30 50 CHEA COc1cccc(C(=O)/C=C/c2ccc(C)cc2)c1 5068386 NHORRVWNYQDPID-ZHACJKMWSA-N 252.313 3.900 30 50 CHEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 4073879 RSIHSRDYCUFFLA-KZYORJDKSA-N 286.415 3.655 30 50 CHEA biogenic,in-vitro N#Cc1ccccc1COc1ccc2ccccc2c1CO 470566 FXQRBXXXZJWWAL-UHFFFAOYSA-N 289.334 3.783 30 50 CHEA N#CCCC(CCC#N)(CCC#N)C(=O)c1ccccc1 1666966 CJSOIFOTLJQHEY-UHFFFAOYSA-N 279.343 3.767 30 50 CHEA O=C1CCCC(=O)C1=CNc1ccc(Cl)cc1Cl 1392691 LJZNWSGJVVIXFA-UHFFFAOYSA-N 284.142 3.611 30 50 CHEA C=CCOc1ccc2c(C)cc(=O)oc2c1CCC 71772702 OYSWKHPQFQZBKO-UHFFFAOYSA-N 258.317 3.619 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccc(F)cc2)c(OC)c1 4283222 BZMXLKULLDWQBK-UXBLZVDNSA-N 286.302 3.739 30 50 CHEA C=C1CC(CNC(=O)Nc2c(C)ccc3ncccc23)C1 2325794790 RMCAWAWBJSAOOY-UHFFFAOYSA-N 281.359 3.631 30 50 CHEA N#Cc1ccc(NC(=O)c2ccccc2F)cc1Cl 442398 VLNQVRYFIRVIJG-UHFFFAOYSA-N 274.682 3.603 30 50 CHEA C=CCOc1ccc(NC(=O)c2cccc(C)c2)cc1 4854934 YSRAFEUMMDUQCB-UHFFFAOYSA-N 267.328 3.812 30 50 CHEA C=CCOc1ccccc1CN(CC)Cc1ccncc1 55393278 XWOFTRVYURJENW-UHFFFAOYSA-N 282.387 3.669 30 50 CHEA FC(F)(F)C(F)(F)C(F)(F)C(F)(F)Br 44351466 CVEIKEYTQKDDQK-UHFFFAOYSA-N 298.930 3.807 30 50 CHEA in-vitro C(#Cc1ccc(N2CCCC2)s1)c1cccs1 1857795662 HGWYWBYZXAKCSO-UHFFFAOYSA-N 259.399 3.810 30 50 CHEA C[C@H](c1ccccc1)N1CCC(=O)C2=C1CCCC2 296754 ZNQDXRWCJGAABK-CYBMUJFWSA-N 255.361 3.851 30 50 CHEA C=C(C)Cn1c([C@@H](O)c2ccccc2)nc2ccccc21 612709 UJILOIIQMUGWLZ-KRWDZBQOSA-N 278.355 3.694 30 50 CHEA C=C(C)COc1cc(C)cc2oc(=O)c3c(c12)CCC3 4387731 BZYMPXKNWDFRMA-UHFFFAOYSA-N 270.328 3.545 30 50 CHEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 118912393 MUMGGOZAMZWBJJ-DYKIIFRCSA-N 288.431 3.879 30 50 CHEA endogenous,fda N#Cc1ccccc1[C@@H](C#N)c1ccc(Cl)cc1 3133304 NLYDHCDZKHWMOB-HNNXBMFYSA-N 252.704 3.867 30 50 CHEA C[C@H]1CCC2=C(C3(CC2)SCCS3)[C@]1(C)C=O 45071872 GKTSPAHUOPQXLZ-GXFFZTMASA-N 268.447 3.888 30 50 CHEA C=C(C)CN(CC)C(=O)c1cc(Cl)c2ccccc2n1 109595578 LFTCTQGPEQQBJA-UHFFFAOYSA-N 288.778 3.926 30 50 CHEA C/C(=N\Nc1ccccc1)c1cc2ccccc2oc1=O 12343314 KEJFBZOKPJYFPN-LDADJPATSA-N 278.311 3.629 30 50 CHEA COc1ccc(C(=O)/C=C(\C)NCc2ccc(C)cc2)cc1 16183004 KWJJUTKOFRIKGT-NTCAYCPXSA-N 295.382 3.880 30 50 CHEA CN(Cc1ccccc1)[C@@H](C#N)c1c[nH]c2ccccc12 19586511 PGHGKVHLHIBJIH-SFHVURJKSA-N 275.355 3.865 30 50 CHEA CCOC1=CC(=O)[C@H]([C@H](OC)C2([Si](C)(C)C)CC2)CC1 169829318 CPEKADFKQMEUQS-HIFRSBDPSA-N 296.483 3.773 30 50 CHEA CCc1c(C)sc(NC(=O)c2ccccc2F)c1C#N 1201045 HBDDBFFFTRRHBJ-UHFFFAOYSA-N 288.347 3.882 30 50 CHEA C=CCOc1ccc(Cl)cc1CNC1CCCC1 2861440 WVTFAEBZWNGAAQ-UHFFFAOYSA-N 265.784 3.937 30 50 CHEA CC[C@](C#N)(C(=O)OC(C)(C)C)[C@H](C#N)c1ccccc1 44125003 KAZDJNYCKOQIBU-RHSMWYFYSA-N 284.359 3.555 30 50 CHEA CC1(C)OB(c2ccc(Cl)c3ccccc23)OC1(C)C 211230942 GYUPNPHOZCUMSI-UHFFFAOYSA-N 288.583 3.792 30 50 CHEA N#C[C@@H](NC(=O)c1ccc(C(F)F)cc1)C1CCCCC1 330576275 MYSZMBDFERPDDK-CQSZACIVSA-N 292.329 3.826 30 50 CHEA O=[N+]([O-])c1ccc(N/N=C\c2ccccc2Cl)cc1 31723665 VYNDYTODNXRKJN-DHDCSXOGSA-N 275.695 3.694 30 50 CHEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)NCc1cccs1 1616107804 MJVLEWBCEQRVEQ-STQMWFEESA-N 276.405 3.553 30 50 CHEA CCCCSc1nc2c(cc1C#N)N1CCC2CC1 4622607 IFSYZCGOEWENOJ-UHFFFAOYSA-N 273.405 3.543 30 50 CHEA COc1cccc(C(=O)/C=C2\Sc3ccccc3N2C)c1 4998854 YUHNIFOSXXJDOM-BOPFTXTBSA-N 297.379 3.961 30 50 CHEA C=C(C)COc1ccc(C(=O)NCc2cccs2)cc1 9865697 CLXJMYRNXBQQRW-UHFFFAOYSA-N 287.384 3.633 30 50 CHEA Cc1oc(C)c(/C(O)=N/C[C@H]2CCO[C@@H]2C(C)C)c1C 328611066 KFWOPNDQQNHVDX-UKRRQHHQSA-N 279.380 3.571 30 50 CHEA Cc1cc([C@@H]2CCCN([C@H](C)c3ccc(C#N)cc3)C2)n[nH]1 257366458 ZLFNRMGJFFFGAT-RHSMWYFYSA-N 294.402 3.530 30 50 CHEA C(=N/OCCC1CC1)\c1cccc(-c2cccnc2)c1 2325746096 HYRBLDOWPFLYRI-XDHOZWIPSA-N 266.344 3.899 30 50 CHEA C=CCOc1ccc(NC(=O)c2ccccc2OCC)cc1 6746303 XWDFQLXESRNVJV-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA CC(C)(C)OC(=O)Nc1cc(C#N)ccc1Br 259401219 LNWJWNIWBIWDNN-UHFFFAOYSA-N 297.152 3.668 30 50 CHEA Cc1ccc(C)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 100618 SSADERBYVNYBEK-CXUHLZMHSA-N 270.288 3.668 30 50 CHEA SCCCCOc1ccccc1Br 3876732 ZXXPPNUEJCXSGM-UHFFFAOYSA-N 261.184 3.538 30 50 CHEA CC[C@@H]1c2ccccc2CCN1c1ncc(C#N)cc1F 591147220 RZJOOELIXZTCLK-MRXNPFEDSA-N 281.334 3.606 30 50 CHEA CCCC(=O)C1=C(NCc2ccccc2)CC(C)(C)CC1=O 287248 CHJNWOMSFMONSK-UHFFFAOYSA-N 299.414 3.789 30 50 CHEA C[C@@H]1CN(CCCCOc2ccc(C#N)cc2)CC[C@H]1C 103408287 KCJHOPGZIBOEFL-HZPDHXFCSA-N 286.419 3.695 30 50 CHEA C(=N\Nc1nc2ccccc2o1)\c1c[nH]c2ccccc12 55456080 HUVARDVZCXUVNV-ZDLGFXPLSA-N 276.299 3.755 30 50 CHEA C=CCN(Cc1ccsc1)C(=O)[C@@H]1CCc2ccccc21 1506429196 WDQMAZGWNFLLGZ-QGZVFWFLSA-N 297.423 3.993 30 50 CHEA O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)cc2)cc1 575382 MMDWOLQSRQJUTB-OQLLNIDSSA-N 260.680 3.999 30 50 CHEA CC(=O)C(=Cc1ccc(-c2ccccc2)o1)C(C)=O 284887 FKGNTDNHUKGFOJ-UHFFFAOYSA-N 254.285 3.508 30 50 CHEA C=CCn1c(CCC(=O)O)ccc1-c1ccc(C)cc1 470256 NUAJLKFIPNGSQN-UHFFFAOYSA-N 269.344 3.667 30 50 CHEA CCSc1nc(-c2ccc(OC)cc2)ccc1C#N 4092507 FTVQHABQGQPSRO-UHFFFAOYSA-N 270.357 3.741 30 50 CHEA CC(C)=NOC(=O)Nc1ccc(Cl)cc1Cl 4583131 WUFMVOUZKSJXLP-UHFFFAOYSA-N 261.108 3.938 30 50 CHEA CC1(C)OC(=CC=Nc2ccc(C(=O)O)cc2)OC1(C)C 254307409 BLQCAASKKVFUAV-UHFFFAOYSA-N 289.331 3.533 30 50 CHEA COc1cc(/C=N/O)ccc1OCc1ccccc1Cl 100115284 KRTDFHGFQAZYDV-RQZCQDPDSA-N 291.734 3.736 30 50 CHEA C[C@@H]1CC2=C(C[C@@H]1/C=N/N=C(/N)S)C(C)(C)CCC2 8828807 PPGJRHGXTKDCPC-YHZDASRISA-N 279.453 3.770 30 50 CHEA CCCOc1ccc(C(=O)Nc2cccc(C#N)c2)cc1 2651241 QZVULLQPLNTCND-UHFFFAOYSA-N 280.327 3.599 30 50 CHEA COc1cc(C#N)cc(Cl)c1OCc1cccc(F)c1 2877417 SFKNRZBLHQWFFK-UHFFFAOYSA-N 291.709 3.938 30 50 CHEA O=C1/C(=C/Nc2ccc(Cl)cc2)Nc2ccccc21 100401435 XXUUQUIZAQPYEW-ZROIWOOFSA-N 270.719 3.902 30 50 CHEA N#Cc1cnc(N[C@@H]2C[C@@H]2Cc2ccccc2)c(Cl)c1 462871561 AHMFHUNJPPUFJY-DZGCQCFKSA-N 283.762 3.650 30 50 CHEA CC1(C)OB(Cc2ccc(Cl)cc2)OC1(C)C 169984294 JDACVUOXXNUDGH-UHFFFAOYSA-N 252.550 3.514 30 50 CHEA in-vitro C=CCC(C)(C)CNCc1ccc2c(c1)nc(C)n2C 1506419446 CDESTDRUCYZJDM-UHFFFAOYSA-N 271.408 3.574 30 50 CHEA COc1cccc(N/C(S)=N\Cc2ccccc2)c1 75491 CBQPHBHZJCQWHA-UHFFFAOYSA-N 272.373 3.593 30 50 CHEA Cc1sc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c(C#N)c1C 2729698 XIZXIKNKEHSKDO-UONOGXRCSA-N 296.395 3.979 30 50 CHEA COc1ccc(N/C=C\C(=O)c2cccs2)cc1OC 6533643 MINLXXYWBLJCBT-FPLPWBNLSA-N 289.356 3.574 30 50 CHEA CCCN(CC#Cc1ccccc1)Cc1[nH]c(CC)nc1C 55413418 WMRUPTXJWCTDFU-UHFFFAOYSA-N 295.430 3.544 30 50 CHEA C=CCOc1cccc(CN(CC)C(=O)c2ccoc2)c1 55182546 ISAIXYJFKRHWLZ-UHFFFAOYSA-N 285.343 3.507 30 50 CHEA C#CCCCCC(=O)Nc1c(C)cccc1SC 184229574 FWRBERHFJNUXPC-UHFFFAOYSA-N 261.390 3.849 30 50 CHEA CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl 306487458 PTNWSLOFWQETLX-UHFFFAOYSA-N 294.631 3.937 30 50 CHEA COc1ccc(-c2cc(C3CC3)c(C#N)c(N)c2C#N)cc1 3191713 PRBXKDGZUYHJIK-UHFFFAOYSA-N 289.338 3.565 30 50 CHEA O=C1C(=CNc2ccc(O)cc2)Sc2ccccc21 2040835114 WFEPSOVFDOMUIF-UHFFFAOYSA-N 269.325 3.634 30 50 CHEA C=CCc1cc(Cl)ccc1OCCCN1CCCC1 3461751 TWZAOCKXRITUQB-UHFFFAOYSA-N 279.811 3.933 30 50 CHEA CC[C@@H](C)N(CC#Cc1ccccc1)Cc1ccncc1 55393502 AUCKLNYIPMGTJB-QGZVFWFLSA-N 278.399 3.734 30 50 CHEA CCn1cc(/C=C/C(=O)c2ccc3ccccc3c2)cn1 6637025 RBEDAMCIEDFGJL-JXMROGBWSA-N 276.339 3.952 30 50 CHEA Cc1ccc(C(=O)/C=C\c2ccc3c(c2)OCO3)cc1 17161066 JWGMSRAHCNKMBC-YWEYNIOJSA-N 266.296 3.620 30 50 CHEA O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 4955932 CZBVVWGIPLTRQL-XFSBKJJWSA-N 286.714 3.965 30 50 CHEA Cc1sc(NC(=O)c2cc(F)cc(F)c2)c(C#N)c1C 2747994 IUGQTFRDVYDIHV-UHFFFAOYSA-N 292.310 3.767 30 50 CHEA CC[C@@H](C)OC/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1 328611819 MSWNPMDBHXKZCM-FRFSOERESA-N 291.391 3.536 30 50 CHEA Cc1occc1-c1nnc(S[C@H](C#N)C2CCCC2)o1 1613200095 NNUTWMJXKLNHEB-GFCCVEGCSA-N 289.360 3.813 30 50 CHEA CCCc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1CC 18105736 NQHVDYSDALLSMI-UHFFFAOYSA-N 283.350 3.856 30 50 CHEA CC#CC(=O)NC(c1ccccc1C)c1ccccc1C 801195881 RLMWVTNJGBYUAJ-UHFFFAOYSA-N 277.367 3.532 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(OC)c1 3995528 FRCWAQMDSSPPFN-BJMVGYQFSA-N 286.302 3.739 30 50 CHEA biogenic CC[C@@]1(C)C[C@@](CC#N)(c2ccccc2OC)CCO1 171719 OUPPYFQFNVASQA-IRXDYDNUSA-N 273.376 3.826 30 50 CHEA CC1(C)C[C@H]([C@H](CC#N)Cc2ccccc2)CCO1 209719 XIDXZWBPVXHTDH-HZPDHXFCSA-N 257.377 3.964 30 50 CHEA C=CCOc1ccc2c(OC)c3ccoc3nc2c1OC 2479041 JCPMMCWEZKWTTL-UHFFFAOYSA-N 285.299 3.563 30 50 CHEA biogenic O=C(/C=C/C(Cl)(Cl)Cl)c1cccs1 3107123 CENYXUFNYPJQKH-ONEGZZNKSA-N 255.553 3.857 30 50 CHEA C[Si](C)(C)C#Cc1c(C(F)(F)F)cnc2[nH]ccc12 169794204 NWYBHFXLBJIPMT-UHFFFAOYSA-N 282.341 3.811 30 50 CHEA in-vitro Cc1ccc([C@H]2CC(=O)C=C(NCC(C)C)C2)cc1 17480037 SPVNJNOQQGJPTQ-OAHLLOKOSA-N 257.377 3.571 30 50 CHEA O=C(/C=C/c1ccccc1Cl)CCN1CCCCC1 28638687 SYMORIXSPIYWSU-CMDGGOBGSA-N 277.795 3.798 30 50 CHEA C=C/C(O)=N/Cc1cc(F)c(C(F)(F)F)cc1F 328598304 LALDUOGHWCCIOW-UHFFFAOYSA-N 265.181 3.626 30 50 CHEA Cc1ccc(C)c(C(=O)Nc2ccc(CC#N)cc2)c1 8125708 KYBFTIKRRUTDOX-UHFFFAOYSA-N 264.328 3.622 30 50 CHEA C=C[C@@H](C(=O)N1CCC[C@H](C(F)(F)F)C1)c1ccccc1 952994093 PJJUPUMXKNIWQS-UONOGXRCSA-N 297.320 3.757 30 50 CHEA COC(=O)CC1=C(C)C(=O)C[C@H]2C(C)(C)CCC[C@]12C 34193 YTAQULCZDXWXPY-WMLDXEAASA-N 278.392 3.671 30 50 CHEA CSc1sc(SC)c(/C=N\O)c1Br 4745321 IXIHTIIDBKVDIE-OQFOIZHKSA-N 298.252 3.763 30 50 CHEA C=CCc1cc(C)ccc1OCCOCCN[C@@H](C)CC 2823283 DOCYGLQBXHIRNA-INIZCTEOSA-N 291.435 3.507 30 50 CHEA Cc1ccc(C(=O)/C=C\Nc2ccc([N+](=O)[O-])cc2)cc1 4754440 YQXYGMCGNSSFGJ-KHPPLWFESA-N 282.299 3.712 30 50 CHEA COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccccc2)c1 4819142 IAFLIBWLCSDEPP-ACCUITESSA-N 297.354 3.902 30 50 CHEA CCCCCCCCC[C@H](C)NC(=O)CN(CC)CC 101014484 MFTSCVJLUGFAIV-INIZCTEOSA-N 284.488 3.974 30 50 CHEA CC[C@H](c1ccccn1)N(C)Cc1ccccc1C#N 67974570 DSEIGSBRMHHNNL-QGZVFWFLSA-N 265.360 3.536 30 50 CHEA CCOc1ccc(/C=C/c2ncccc2C#N)cc1OCC 253425537 DMVAFMLCCZUCJX-VQHVLOKHSA-N 294.354 3.921 30 50 CHEA C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)CCC[C@H]12 257345667 FQGSVKQDUSIVGQ-DOQFWFFUSA-N 288.431 3.879 30 50 CHEA Cc1cc2c(cc1C(=O)/C=C/N(C)C)[C@H](C)CC(C)(C)N2 575421806 GPFBVQJWHQSKFI-SBDDDAINSA-N 286.419 3.951 30 50 CHEA Oc1ccc2ccccc2c1/C=N/Nc1ccccc1 4263365 WWIIENGSINYUES-LDADJPATSA-N 262.312 3.991 30 50 CHEA O=[N+]([O-])c1cc(/N=C/c2ccccc2O)ccc1Cl 293529 DEUJGYIWFOAIAD-OVCLIPMQSA-N 276.679 3.704 30 50 CHEA O=[N+]([O-])c1cccc(/N=C/c2ccc(OC(F)F)cc2)c1 5714326 JBGYXPZZPRHPPV-RQZCQDPDSA-N 292.241 3.947 30 50 CHEA CCOC(=O)/C(Cl)=N\Nc1ccc(Cl)cc1Cl 8383126 MTWAKBYVMJYUSU-OQLLNIDSSA-N 295.553 3.521 30 50 CHEA C=CCc1c(C)nc2c(C)c(-c3ccc(C)cc3)nn2c1O 100593691 FOVZZHAZGDYWRI-UHFFFAOYSA-N 293.370 3.756 30 50 CHEA Fc1ccccc1/N=C(\S)Nc1ccccc1F 110038 ZBMLHTDWAFZBDE-UHFFFAOYSA-N 264.300 3.994 30 50 CHEA CC1(C)OB(C2=CC[C@@H](C(F)(F)F)CC2)OC1(C)C 169743520 WZIGWZGLMLDGKU-SECBINFHSA-N 276.107 3.907 30 50 CHEA CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1OC 5112179 WQRJZBDIIYXRSP-PKNBQFBNSA-N 282.339 3.990 30 50 CHEA CC(F)(F)C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2 1857786084 QOEKABQDVJZCCO-UHFFFAOYSA-N 258.117 3.658 30 50 CHEA N#Cc1nc([C@@H]2C[C@H]2c2cccc(F)c2)oc1NC1CC1 1857799718 VVERMBUDCSJNCF-QWHCGFSZSA-N 283.306 3.531 30 50 CHEA CC1(C)C[C@H]([C@@H](CC#N)Cc2ccccc2)CCO1 209715 XIDXZWBPVXHTDH-JKSUJKDBSA-N 257.377 3.964 30 50 CHEA C=CCc1cc2c(oc(=O)c3ccccc32)c(C)c1O 307652 AEZCSVUXFDTMOY-UHFFFAOYSA-N 266.296 3.689 30 50 CHEA C=C(C)COc1ccc(NC(=O)c2ccccc2OC)cc1 9813199 PABHANAEYKLUAD-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA N#Cc1c(CN2CCC[C@@H]3CCCC[C@H]32)cn2ccccc12 230114722 YYRLZABUYCDBIF-MAUKXSAKSA-N 293.414 3.966 30 50 CHEA C[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@H]2O 253514211 PUQSDJZESAQGQS-MLHJIOFPSA-N 272.388 3.553 30 50 CHEA Cc1ccc(CNc2ccc(C#N)nc2)c(Cl)c1 690532300 BNMIWHFKMWDHOQ-UHFFFAOYSA-N 257.724 3.527 30 50 CHEA Cc1ccc(NC(=S)N/N=C/c2ccccc2C)cc1 297559 FLYCNFKRXZMVJA-GZTJUZNOSA-N 283.400 3.624 30 50 CHEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1Cc1cc(O)nc(C)n1 1704305982 SPCGKKDHRJMMSH-IRXDYDNUSA-N 299.418 3.532 30 50 CHEA Fc1ccc(C/N=C(\S)NC2CCCCC2)cc1 13519377 PXAFFKGVHUUBFQ-UHFFFAOYSA-N 266.385 3.534 30 50 CHEA C=C(C)COc1ccc(C(=O)N2CCc3ccccc32)cc1 6742868 QEDMHFDIDYOMDU-UHFFFAOYSA-N 293.366 3.844 30 50 CHEA C=CCN(CC=C)CCOc1cccc(C(C)C)c1 20272643 LNFLGIFDEPRZLU-UHFFFAOYSA-N 259.393 3.863 30 50 CHEA Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 16989690 WEQIGXKAIRDXHQ-XCVCLJGOSA-N 257.720 3.818 30 50 CHEA C/C(Cc1ccccc1)=N\OC(=O)Nc1ccccc1 6832270 KLDPELRNJQVVPB-QGOAFFKASA-N 268.316 3.854 30 50 CHEA Cc1cc(O)ccc1N/C=C/C(=O)c1ccc(F)cc1 466511 QDJSZFOYSAIBBU-CMDGGOBGSA-N 271.291 3.648 30 50 CHEA CCCCCCCCCCCCNP(=O)(O)O 1603333 QKPVBMJANUPLSV-UHFFFAOYSA-N 265.334 3.590 30 50 CHEA Cc1[nH]c2ccc(CNc3ccc(C#N)cn3)cc2c1C 64942580 PSGFFBPVUDPRLZ-UHFFFAOYSA-N 276.343 3.664 30 50 CHEA COc1ccc([C@H]2CC(=O)C=C(NCCC(C)C)C2)cc1 18250678 KFTCVHYTQYIZQI-OAHLLOKOSA-N 287.403 3.661 30 50 CHEA CCCCCCCCCCCCOS(C)(=O)=O 1690886 RUFILLDBEINNQV-UHFFFAOYSA-N 264.431 3.884 30 50 CHEA CC1(C)CC(=O)C=C(Nc2cc(-c3ccccc3)n[nH]2)C1 6493461 FOGKFGRFRRZBLH-UHFFFAOYSA-N 281.359 3.762 30 50 CHEA CC(C)=CC/N=C(/O)c1sc([C@@H]2CCCOC2)nc1C 330577175 NKBYXSPOEGUTBZ-GFCCVEGCSA-N 294.420 3.616 30 50 CHEA CCSc1cc(C(O)=Nc2c(C)ccnc2C)ccn1 328595372 SNYMZVCOJQHHMK-UHFFFAOYSA-N 287.388 3.842 30 50 CHEA C=CCn1c([C@@H](C)Oc2ccc(C)cc2)n[nH]c1=S 6400938 FPSUYMFRUVLWKW-LLVKDONJSA-N 275.377 3.575 30 50 CHEA in-vitro FC(F)(F)C(F)(F)C(F)(F)c1nc2ccccc2[nH]1 37868623 VZEYKZFVOPCTLV-UHFFFAOYSA-N 286.150 3.852 30 50 CHEA in-vitro C[C@H](/N=C(/O)c1cscn1)c1nc(C(C)(C)C)cs1 330662959 WULNGSLJTNFJLJ-QMMMGPOBSA-N 295.433 3.963 30 50 CHEA CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N 141928 HWKODSGNNYGYJT-UHFFFAOYSA-N 284.262 3.954 30 50 CHEA C#CC(CC)(CC)NC(=O)Nc1cc(Cl)ccc1C 6727150 HJXOTEHFJSERIE-UHFFFAOYSA-N 278.783 3.962 30 50 CHEA C=C[C@@]12CC[C@@H](C[C@@H]1OC(=O)C(=O)c1ccccc1)C2(C)C 101083812 YMQSBRVEMYWDGL-YZVOILCLSA-N 298.382 3.793 30 50 CHEA N#C[C@H]1CCCc2ccccc2N1Cc1ccccc1 146689621 KGGWLAARRLDQIE-QGZVFWFLSA-N 262.356 3.922 30 50 CHEA N#CCc1c(F)ccc(Br)c1C(F)(F)F 575689975 PQUAZWMWHVWEIZ-UHFFFAOYSA-N 282.034 3.673 30 50 CHEA N#CCc1cn(-c2ccccc2)nc1-c1ccccc1 160978 CIYQEFRYVJBRQJ-UHFFFAOYSA-N 259.312 3.605 30 50 CHEA C=CCNC(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 4505389 RCCJHDMJKGGLIR-UHFFFAOYSA-N 297.141 3.564 30 50 CHEA CCCCCCCCCn1[nH][n+](=O)c2ccccc21 1775953662 RNVCSSJFBWTJDM-UHFFFAOYSA-N 262.377 3.635 30 50 CHEA C=C(C)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S 5685826 ZISYSPXIXWDRGX-UHFFFAOYSA-N 265.769 3.837 30 50 CHEA C[C@H](C#N)Sc1n[nH]c(-c2cc(Cl)cc(Cl)c2)n1 151093099 GEVXDLWHLRQSLM-ZCFIWIBFSA-N 299.186 3.783 30 50 CHEA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 4695040 SFJWGZZCTJKFEE-XCVCLJGOSA-N 271.247 3.630 30 50 CHEA C=C(C)S(=O)(=O)CCC[C@@H](C)c1ccc(C)cc1 45070921 ULZVBXJTDCYNBA-CQSZACIVSA-N 266.406 3.827 30 50 CHEA C=CC[C@@H]1C=CC[C@@H](CC=C)N1Cc1cc(OC)ccn1 1704309262 PATUEWJWNLYIRN-IAGOWNOFSA-N 284.403 3.742 30 50 CHEA N#CCC(=O)c1c[nH]c2ccc(OCc3ccccc3)cc12 19735936 ZRJOVAIMCRQQNJ-UHFFFAOYSA-N 290.322 3.843 30 50 CHEA N#Cc1ccc(CSc2ccccn2)c(Cl)c1 133798 QQCQUIVGPSDAPI-UHFFFAOYSA-N 260.749 3.899 30 50 CHEA Cc1nc(-c2ccc(C(C)(C)C#N)cc2)ccc1O 2356163732 OWERVYRLGIDUBA-UHFFFAOYSA-N 252.317 3.564 30 50 CHEA C=CCNCc1cccc(OC)c1OCc1ccccc1 6702771 ZRWCIOASQJLZLF-UHFFFAOYSA-N 283.371 3.550 30 50 CHEA CCCCCCCCCC(=O)O[C@H]1CCC[C@@H](O)C1 101455797 QHRSZDRHNWFDMH-CABCVRRESA-N 270.413 3.974 30 50 CHEA N#CC1(C(=O)Nc2ncc(C3CCCCC3)s2)CCC1 272832768 RGTXBYLJPIPRJN-UHFFFAOYSA-N 289.404 3.823 30 50 CHEA CCOc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 2171309 BDYURPHWKSBOIF-LICLKQGHSA-N 269.300 3.565 30 50 CHEA O=[N+]([O-])c1ccc(O)c(C=Nc2cnc3ccccc3c2)c1 254817545 XSFUOEAMKWMCGM-UHFFFAOYSA-N 293.282 3.599 30 50 CHEA C[C@H](Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-])c1ccccc1 4622905 SDPKTRZDDFHWNB-NSHDSACASA-N 292.298 3.511 30 50 CHEA C#CCOc1c(Cl)c(Cl)nc(Cl)c1Cl 3091482 DHXWVJSLTBMYFE-UHFFFAOYSA-N 270.930 3.707 30 50 CHEA O=C(/C=C/Nc1ccc(F)cc1F)c1ccccc1 463135 CQEFXGPJWDWGMF-CMDGGOBGSA-N 259.255 3.773 30 50 CHEA CC/C(=N\O)c1ccc(OCc2ccccc2)cc1OC 4755720 MIJDHRVUCAISKA-FBMGVBCBSA-N 285.343 3.863 30 50 CHEA O=S(=O)(/N=C/C1CCCCC1)c1ccc(Cl)cc1 252550363 SLSJNGYLOMBFGX-XNTDXEJSSA-N 285.796 3.680 30 50 CHEA CC1(C)Cc2ccccc2/C(=N/N=C/c2cccc(F)c2)N1 170248 AZMFMMOPPPALAQ-UDWIEESQSA-N 295.361 3.531 30 50 CHEA C=CCOc1ccc(/C=C2\N=C(SC)SC2=O)cc1 4755139 UDHUFYQXTSRFQZ-XFXZXTDPSA-N 291.397 3.585 30 50 CHEA N#Cc1ccc(C(=O)N[C@@H]2CC[C@H]3CCCC[C@H]3C2)cc1 247644642 JPXIORIYKBSQLA-HYVNUMGLSA-N 282.387 3.647 30 50 CHEA N#Cc1c(C(F)(F)F)cc(-c2ccccc2Cl)nc1O 4023430 MLBPAQJYELTHHW-UHFFFAOYSA-N 298.651 3.998 30 50 CHEA CCCOc1ccc(N/C=C2/CCCCC2=O)cc1 13065870 OZALCFYJVXQXAT-SEYXRHQNSA-N 259.349 3.914 30 50 CHEA CC(C)(C)OC(=O)c1ccc(C#C[Si](C)(C)C)cc1 169989397 KAYVQNMVOJPPLD-UHFFFAOYSA-N 274.436 3.871 30 50 CHEA C[C@@H]1CCCC[C@@H]1NCC#CCOc1ccc(Cl)cc1 2862978 PBLXFXOUOKWVPF-PBHICJAKSA-N 291.822 3.891 30 50 CHEA N#Cc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1 4176913 OLVLDDNRDKFSJD-UHFFFAOYSA-N 290.244 3.829 30 50 CHEA O=C(/C=C/c1ccccc1O)c1ccc(Cl)cc1 4918531 ZLMXAJNIWFZZSH-JXMROGBWSA-N 258.704 3.942 30 50 CHEA C[C@H]1CCc2nc([C@@H](C)Nc3ccc(C#N)nc3)sc2C1 1875275960 VRPMFOPOUJXRSU-WDEREUQCSA-N 298.415 3.708 30 50 CHEA C=C1C[C@@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1 100226653 GCXQMBRAJZBHMG-GJZGRUSLSA-N 257.333 3.506 30 50 CHEA C=C(C)CN(CC)C(=O)Nc1cccc(-c2nccn2C)c1 150907634 AVIQBIDITPELQK-UHFFFAOYSA-N 298.390 3.517 30 50 CHEA Oc1ccc2oc3c(c2c1/C=N/N1CCCCC1)CCCC3 201733 AHUHFXVHDXJDMX-XDHOZWIPSA-N 298.386 3.837 30 50 CHEA C=CCn1c(NCc2ccccc2O)nc2ccccc21 465264 ITDRXFIWVAKGAB-UHFFFAOYSA-N 279.343 3.540 30 50 CHEA CCCc1cc(C(=O)Nc2ccccc2C#N)cs1 6725979 GCXJPRCKSJEZMM-UHFFFAOYSA-N 270.357 3.825 30 50 CHEA O=C(/C=C/Nc1ccccc1)/C=C/Nc1ccccc1 100742279 XKEXDPOWWINMJQ-PHEQNACWSA-N 264.328 3.807 30 50 CHEA C=C[C@@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6[C@@H]7[C@H]4[C@@H]4[C@H]8C[C@H]([C@H]43)[C@@H]1[C@@H]1C[C@H]([C@@H]87)[C@H]6[C@@H]1[C@H]52 257356111 FVZSEHVQUPMZEU-ABELOBCPSA-N 288.434 3.550 30 50 CHEA CCCCCCCCCCCC(=O)NCCCN(C)C 97978602 TWMFGCHRALXDAR-UHFFFAOYSA-N 284.488 3.975 30 50 CHEA in-vitro CC1(C)OB(c2cccc(Oc3ccccc3)c2)OC1(C)C 169981983 TUDMWVDLOSLEPT-UHFFFAOYSA-N 296.175 3.778 30 50 CHEA COc1ccc(C=CC=C2C(=O)c3ccccc3C2=O)cc1 2053542051 RNSUHTAEBYEHIU-UHFFFAOYSA-N 290.318 3.714 30 50 CHEA O=C(/C(Cl)=N/Nc1ccc(F)cc1)c1ccc(F)cc1 2080283085 CLQWTJREUZNBDX-RGEXLXHISA-N 294.688 3.812 30 50 CHEA C=C(C)[C@@H]1CC[C@@H](C)O[C@H]1c1ccc2c(c1)OCO2 193007 WDZGUUIUJGFBQD-FFSVYQOJSA-N 260.333 3.848 30 50 CHEA biogenic COc1cccc(OC)c1-c1nc2c(cc1C#N)CCCC2 426580993 QOOUIJHRUYUXEK-UHFFFAOYSA-N 294.354 3.516 30 50 CHEA C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 3812897 BFPYWIDHMRZLRN-SLHNCBLASA-N 296.410 3.613 30 50 CHEA endogenous,fda CCCC[C@H](CC)[C@@H]1CC(=O)C=C(C)[C@H]1C(=O)OCC 239425987 VOMWEKBBFUHRJE-CWRNSKLLSA-N 280.408 3.917 30 50 CHEA CSc1ccc(N=Cc2ccc3c(c2)OCO3)cc1 254622718 GGBZSUVPYWBODB-UHFFFAOYSA-N 271.341 3.888 30 50 CHEA C=C(C)CN(CC)CCC(=O)Nc1ccccc1Cl 2764979 AZCWBOYXJDHMBN-UHFFFAOYSA-N 280.799 3.567 30 50 CHEA CC1(C)OB(c2ccccc2-c2ccccc2)OC1(C)C 169747078 WCXWQEUBHZKNMQ-UHFFFAOYSA-N 280.176 3.653 30 50 CHEA Cc1[nH]c2ccccc2c1CCNC1=CC(=O)CC(C)(C)C1 105968 OSXYNJZDLOHJLS-UHFFFAOYSA-N 296.414 3.881 30 50 CHEA Cc1cc(Cl)n2c(nc3cc(F)c(F)cc32)c1C#N 1427182 ZRMURZLAKFYTGW-UHFFFAOYSA-N 277.661 3.599 30 50 CHEA C=C(C)Cn1c([C@H](C)NC(=O)CCC)nc2ccccc21 2721388 WYNKJPHTOHPZSH-ZDUSSCGKSA-N 285.391 3.590 30 50 CHEA C=CCOc1cccc(NC(=O)c2ccc(OC)cc2)c1 6704227 AQYBWQJWMBGWBG-UHFFFAOYSA-N 283.327 3.512 30 50 CHEA C=CCOc1cccc(NC(=O)c2ccc(OCC)cc2)c1 8904962 PYTZVBGQCUBMMB-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(C(=O)O)cc1)C2 101404655 JINZAULNUUUWCJ-SCLBCKFNSA-N 299.370 3.706 30 50 CHEA C=C(C)COc1ccc2c(c1)NC(=O)C[C@H]2CCSC 65395093 YRLNUHQBUQCMEW-GFCCVEGCSA-N 291.416 3.820 30 50 CHEA Cc1cc(O)ccc1N/C=C/C(=O)c1cccs1 2856726 YYNIDHWYLIZULH-VOTSOKGWSA-N 259.330 3.571 30 50 CHEA CSc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 378288 PAWURGIJQQCPSY-UHFFFAOYSA-N 280.348 3.871 30 50 CHEA Cn1cc(/C=C2\Oc3cc(O)ccc3C2=O)c2ccccc21 8764837 FIBUPWAMVDZIAE-IUXPMGMMSA-N 291.306 3.500 30 50 CHEA biogenic CCn1ncc(/C=C/C(=O)c2ccc(Cl)cc2)c1C 6556017 AZEXOYDVDDSNES-RMKNXTFCSA-N 274.751 3.761 30 50 CHEA C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccncc1 100246383 CWLCEHZBZZNYHN-ZHACJKMWSA-N 272.735 3.934 30 50 CHEA N#Cc1cc(-c2ccccc2)nnc1NCc1ccccc1 1390964 HSOJGZAMWCHNSG-UHFFFAOYSA-N 286.338 3.627 30 50 CHEA C=C[C@@H](C)C[C@H](C)[C@@H]1O[C@H]1COCc1ccc(OC)cc1 71786764 VNGSBXQXXHDPJM-BODMPHMZSA-N 290.403 3.828 30 50 CHEA C[C@H](CC(=O)Nc1ccccc1C#N)c1ccccc1 860471 ROYFLQACQXUEOF-CYBMUJFWSA-N 264.328 3.691 30 50 CHEA Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)cs1 13327642 OXOQDTWNWMWZTI-UHFFFAOYSA-N 288.397 3.731 30 50 CHEA CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1O 2684060 HIQQXKVHODAXPS-UHFFFAOYSA-N 279.343 3.716 30 50 CHEA O=C1C(Cl)=C(Cl)C[C@]2(Cl)[C@H]3C=C[C@@H](C3)[C@@]12Cl 104060149 OALPGBHXUVVIAG-ZYLJIWOUSA-N 297.996 3.810 30 50 CHEA C[C@H](CC(=O)NC1(C#N)CCCC1)c1c[nH]c2ccccc12 170615742 LRAFHMZSWQYPEI-CYBMUJFWSA-N 295.386 3.614 30 50 CHEA CC[C@@H]1c2ccccc2CCN1c1ccc(C#N)c(C)n1 589863518 AHLIGAQHTJIMRT-QGZVFWFLSA-N 277.371 3.776 30 50 CHEA N#CCc1ccc(NC(=O)Cc2cccc(Cl)c2)cc1 52944691 SHKDAMQHUCISTO-UHFFFAOYSA-N 284.746 3.587 30 50 CHEA C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccccc1O 4588526 KBLFJVHIVZOJRF-LICLKQGHSA-N 289.404 3.982 30 50 CHEA C=CCSc1ccccc1C(=O)Nc1cccnc1 6715935 FJWSHUWTVGQIJD-UHFFFAOYSA-N 270.357 3.612 30 50 CHEA COc1ccnc(Sc2ccc(Cl)cc2)c1C#N 1382049 GEESZGDZSPRROZ-UHFFFAOYSA-N 276.748 3.766 30 50 CHEA Fc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1 5731529 DIUTUTHBTDGOMB-LICLKQGHSA-N 298.346 3.629 30 50 CHEA CCCCCCCCNC(=O)c1ccc(NC(C)=O)cc1 2493704 PGHXPVMAGJHDAY-UHFFFAOYSA-N 290.407 3.735 30 50 CHEA N#Cc1ccc(COC(=O)c2ccccc2Cl)cc1 3241021 HCQYPLUXEDISHD-UHFFFAOYSA-N 271.703 3.569 30 50 CHEA O=[N+]([O-])c1ccc(/C=N/c2ccc(Br)cc2)o1 4991566 DHLJUPXEESUWIU-NTUHNPAUSA-N 295.092 3.701 30 50 CHEA C=CC[N@+]1(C)C[C@@H](C)C(=NNc2ccccc2)C[C@@H]1C 253487203 GPOJJAKGYOUCID-QEEYODRMSA-N 272.416 3.515 30 50 CHEA CC(C)[C@@H]1c2ccccc2CCN1c1ncc(C#N)cc1F 594582932 OWHWOLPUWNKJJY-QGZVFWFLSA-N 295.361 3.852 30 50 CHEA N#Cc1c(C(=O)Nc2ccc(F)cc2F)[nH]c2ccccc12 1463622029 TZFMTNWUNMXBGF-UHFFFAOYSA-N 297.264 3.570 30 50 CHEA C=C(C)c1cccc(C(C)(C)NC(=O)NCC(C)C)c1 2847096 JTGKLEXYDMIDNV-UHFFFAOYSA-N 274.408 3.910 30 50 CHEA C=CCOc1c(Cl)cc(/C=C/[N+](=O)[O-])cc1OCC 2866428 AQNCVGJEUARXCJ-AATRIKPKSA-N 283.711 3.551 30 50 CHEA C=CC[C@@H]1N[C@H](CC=C)CC=C1C(O)(CC=C)CC=C 22342757 NHVGMJAPHVATPM-WBVHZDCISA-N 273.420 3.679 30 50 CHEA Cc1cc2c(-c3ccc(C#N)cc3)ncnc2s1 426387831 KAXIKOAHKGLNFE-UHFFFAOYSA-N 251.314 3.538 30 50 CHEA COc1cccc([C@@H]2C[C@H]2B2OC(C)(C)C(C)(C)O2)c1 206077051 ZLXTXZXIDZUZPS-UONOGXRCSA-N 274.169 3.645 30 50 CHEA C=CCN(CC=C)C(=S)Nc1cc(Cl)ccc1OC 13496754 RTUUZFYOJVLSHK-UHFFFAOYSA-N 296.823 3.719 30 50 CHEA C#CCOC(=O)/C=C/c1ccc(F)c(Oc2ccccc2)c1 216863058 PUNXMEGXDCTAIX-PKNBQFBNSA-N 296.297 3.808 30 50 CHEA CCc1ccc2occ(/C(O)=N/C(C)(C)c3ncc[nH]3)c2c1 328600520 YDUQQXSDXBQVSW-UHFFFAOYSA-N 297.358 3.958 30 50 CHEA CC1(C)OB(c2ccc3c(c2)[nH]c2ccccc23)OC1(C)C 169746854 RLSJGSFDSSYNPL-UHFFFAOYSA-N 293.175 3.620 30 50 CHEA C=CCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1 2546345 GEWRVWXROZIVLN-UHFFFAOYSA-N 283.327 3.562 30 50 CHEA CCCc1n[nH]c2c1/C(=N\O)C[C@@H](C[C@@H](C)SCC)C2 104423906 BUXDUGLGKALBHG-URDLNDTPSA-N 295.452 3.635 30 50 CHEA Cc1snc(SCc2ccc(F)cc2)c1C#N 1399916 FRBRFOBVGLKTMX-UHFFFAOYSA-N 264.350 3.755 30 50 CHEA CCCN1CCC(NCC(CC)(CC)CCC#N)CC1 32541550 AIFMRKXIFVLKKJ-UHFFFAOYSA-N 279.472 3.561 30 50 CHEA CC(C)c1nc(C#N)c(NCc2ccc(F)c(F)c2)o1 227155012 XSNAQPZBPPFLEC-UHFFFAOYSA-N 277.274 3.560 30 50 CHEA N#C[C@@H]1CCCc2ccccc2N1Cc1ccccc1 146689807 KGGWLAARRLDQIE-KRWDZBQOSA-N 262.356 3.922 30 50 CHEA COc1ccc(/C=C(\N=C(/C)c2ccccc2)C(=O)O)cc1 19799830 HNSFREZQGRKTIC-YLRSGACBSA-N 295.338 3.630 30 50 CHEA C=C(C)COc1cc2oc(=O)cc(C)c2cc1Cl 450308 VJAWPWXFHWBOAA-UHFFFAOYSA-N 264.708 3.710 30 50 CHEA N#Cc1ccccc1OCCOc1cccc2cccnc12 4870350 VYNKBBRWQQKDTG-UHFFFAOYSA-N 290.322 3.564 30 50 CHEA C[C@H]1CC(NC(=O)Nc2cccc(C#N)c2)C[C@H](C)C1 352558193 BWESHQGMWSQUFY-VXGBXAGGSA-N 271.364 3.504 30 50 CHEA C=CCc1ccc(OCc2ccc(C#N)cc2)c(OC)c1 1386267 UINXYBWAVRKQKV-UHFFFAOYSA-N 279.339 3.874 30 50 CHEA COc1ccc(/C(C)=N/Nc2ccccc2)c(OC)c1 4579341 CDRSYGYIRWBMHG-SFQUDFHCSA-N 270.332 3.540 30 50 CHEA COC(=O)CC1=C(C)C(=O)C=C2C(C)(C)CCC[C@@]21C 298143 LSPIOZBHWPANRN-QGZVFWFLSA-N 276.376 3.592 30 50 CHEA Cc1cc(C)c(C#N)c(SCc2ccc(Cl)nc2)n1 377655 OHADEOKRMXGZDY-UHFFFAOYSA-N 289.791 3.911 30 50 CHEA O=P(O)(O)CCCCCCCCCCCCS 39337622 PVIUMTORLYKRJT-UHFFFAOYSA-N 282.386 3.995 30 50 CHEA C[C@H]1CCC[C@](C#N)(NC(=O)c2ccc(Cl)c(F)c2)C1 155436586 XYIFVSJWYVTAAU-BONVTDFDSA-N 294.757 3.681 30 50 CHEA CCCCN(CCCC)C(=O)/C(C)=N/Nc1ccccc1 670420737 TXROZKWXKGERIX-OBGWFSINSA-N 289.423 3.903 30 50 CHEA N#Cc1ccccc1CSc1nc2ccccc2[nH]1 187885 IDDUWXSCBFMADG-UHFFFAOYSA-N 265.341 3.727 30 50 CHEA CC(C)=C[C@@H]1[C@H](C(=O)[C@@H](C#N)c2cc(C)nc(C)n2)C1(C)C 229731631 AJNYFYOZLVZJPF-SQWLQELKSA-N 297.402 3.508 30 50 CHEA C(#CCO[C@@H]1CCCCO1)CCCc1ccccc1 44123428 TULMLJVKHLXRDR-KRWDZBQOSA-N 258.361 3.556 30 50 CHEA Cc1nc(Cl)cc(N/N=C/c2ccccc2Cl)n1 4947072 FPWMCYSANWCPAO-VIZOYTHASA-N 281.146 3.538 30 50 CHEA CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H]2CCCC[C@@H]2C#N)C1(C)C 170622833 LJIIAUDKMQFNMS-KBUPBQIOSA-N 275.392 3.850 30 50 CHEA O=C(C=Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 1857777479 YMQIOFDMELMTTG-UHFFFAOYSA-N 271.247 3.630 30 50 CHEA N#CCc1c(Cl)cc(Cl)cc1OC(F)F 263624251 OSAQCLCVHYJFRN-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA C/C(Cc1nc2ccccc2[nH]1)=N/Nc1ccccc1 358208 DARNXGRWSCNBCJ-UNOMPAQXSA-N 264.332 3.593 30 50 CHEA CCCNc1oc(COc2ccc(Cl)cc2)nc1C#N 1775975699 KHJAKLRUNIPLCL-UHFFFAOYSA-N 291.738 3.601 30 50 CHEA C=CCN(CC=C)C(=O)Nc1cc(Cl)ccc1C 395446 WQTAOVKAJSHBDT-UHFFFAOYSA-N 264.756 3.854 30 50 CHEA C=CCOc1ccccc1CNCc1cccs1 2178125 NEXDDFKCLVCPAD-UHFFFAOYSA-N 259.374 3.603 30 50 CHEA N#Cc1ccccc1NC(=O)c1ccc(Cl)s1 4176910 LPKSGDHJHOWNNS-UHFFFAOYSA-N 262.721 3.525 30 50 CHEA C=CCOc1ccc(NC(=O)CCc2ccccc2)cc1 6702045 SKGYXULGIAWSLJ-UHFFFAOYSA-N 281.355 3.823 30 50 CHEA C(=C/c1ccco1)\C=N\Nc1cccc2cccnc12 2906326 NQROOORELAYARL-WYUFXOOSSA-N 263.300 3.939 30 50 CHEA C=CCS[C@H](C)c1nc(CCc2ccccc2)n[nH]1 67675300 YXQOSDIMTYAYRK-GFCCVEGCSA-N 273.405 3.570 30 50 CHEA COc1ccccc1[C@H](C)N(C)Cc1ccccc1C#N 26333224 LBSHYHUOPOYIRB-AWEZNQCLSA-N 280.371 3.760 30 50 CHEA COCC[C@@H](Oc1cccc(C#N)c1)c1ccccc1 585135272 NHHAOVBENQHKJI-QGZVFWFLSA-N 267.328 3.715 30 50 CHEA C=CCN1C(=O)S/C(=C/c2c(F)cccc2Cl)C1=O 12343651 UYOPYCSWYZDTCJ-YRNVUSSQSA-N 297.738 3.701 30 50 CHEA CC1=CC2=C(O[C@@H]1N(C)C)c1cccc3cccc(c13)C2=O 19883039 IIJYHLHWHGZFRM-IBGZPJMESA-N 291.350 3.611 30 50 CHEA biogenic O=C(/C=C/c1ccccc1)/C=C/c1cccc([N+](=O)[O-])c1 2156255 JFHFOSZIVUMHSZ-WGDLNXRISA-N 279.295 3.891 30 50 CHEA C=CCn1c([C@H](C)Oc2ccccc2C)n[nH]c1=S 2526654 RASINPALMTXUMF-NSHDSACASA-N 275.377 3.575 30 50 CHEA in-vitro C[C@@H]1CCc2nc([C@@H](C)Nc3ccc(C#N)nc3)sc2C1 1875275957 VRPMFOPOUJXRSU-GHMZBOCLSA-N 298.415 3.708 30 50 CHEA O=C1/C(=C\c2ccc(O)cc2)CC/C1=C\c1ccc(O)cc1 174938 YSEMBYWAAKOCKW-UKVBVZPVSA-N 292.334 3.928 30 50 CHEA O=C(c1ccc(C(F)(F)F)c(F)c1F)C(F)(F)F 1083818435 SUZXCKQNTXBNNU-UHFFFAOYSA-N 278.098 3.729 30 50 CHEA O/N=C/c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O 409089444 JERQXFQEBFUXBV-VCHYOVAHSA-N 271.360 3.668 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 4521110 BFPYWIDHMRZLRN-UEDWAMCQSA-N 296.410 3.613 30 50 CHEA biogenic CC1(C)OB(CCCCCCCC(=O)O)OC1(C)C 170007965 RQHAELXJDVVWBL-UHFFFAOYSA-N 270.178 3.504 30 50 CHEA CC1(C)OB(c2sccc2-c2ccccc2)OC1(C)C 222476609 BEBGZFPHIHLLRL-UHFFFAOYSA-N 286.205 3.714 30 50 CHEA COc1ccc(-c2nc3c(cc2C#N)CCCC3)cc1OC 426368359 WFMZSKBNQBNICJ-UHFFFAOYSA-N 294.354 3.516 30 50 CHEA C[C@H]1C[C@@H]2[C@H]([C@@H]3CCC(=O)CCCC[C@H]4O[C@]134)C2(C)C 145082411 WIYGIOGSRVGNNC-NWYYGDLCSA-N 276.420 3.976 30 50 CHEA C=CCc1ccccc1OCc1cc(C=O)ccc1OC 2505865 GTCBEAJPBIHQTD-UHFFFAOYSA-N 282.339 3.815 30 50 CHEA C=CCOc1ccc(NC(=O)c2ccc(F)cc2)cc1 6702208 DQNDNCRYHAGYPQ-UHFFFAOYSA-N 271.291 3.643 30 50 CHEA C=C(C)COc1ccccc1CN[C@@H](CC)c1ccnn1C 55324907 FFTFLCDUFOCTCC-INIZCTEOSA-N 299.418 3.616 30 50 CHEA C=C(C)COc1ccc2c(c1)NC(=O)C[C@@H]2CCSC 65395092 YRLNUHQBUQCMEW-LBPRGKRZSA-N 291.416 3.820 30 50 CHEA CCO[C@H](C)c1ccc(-c2ccc(C#N)nc2)cc1 67726524 BRBZLNRPALUSHN-GFCCVEGCSA-N 252.317 3.718 30 50 CHEA C/C(=N\N[C@@H](C)Oc1ccccc1)c1ccc2c(c1)CCC2 43761338 KGBFLDSEDWJXMF-NPQOUYBPSA-N 294.398 3.914 30 50 CHEA CC1CCN(c2oc(C3CCCCC3)nc2C#N)CC1 1775977871 YCYRXKOUDVTZIT-UHFFFAOYSA-N 273.380 3.830 30 50 CHEA N#Cc1ccc(NC(=O)c2cccc3ccccc23)cc1 453120 RIZQYZFKBQALDQ-UHFFFAOYSA-N 272.307 3.964 30 50 CHEA C=C(C)COc1cccc(CN[C@@H](CC)c2ccnn2C)c1 55154009 GNPORBSWLVVQJI-KRWDZBQOSA-N 299.418 3.616 30 50 CHEA N#CCCCOc1cccnc1NCc1ccc(F)cc1 162269968 FALKRAQNPUTNBP-UHFFFAOYSA-N 285.322 3.515 30 50 CHEA COc1ccc(/N=C/c2ccc(N(C)C)cc2)c(C)c1 2165307 XTJIXFQGLCMKGN-LDADJPATSA-N 268.360 3.820 30 50 CHEA Cc1nc2cc(Oc3ncccc3C#N)ccc2s1 1800414313 MXKHOJRFJGVFLB-UHFFFAOYSA-N 267.313 3.664 30 50 CHEA N#Cc1cc2c(nc1SCc1ccccc1)CCCC2=O 2266281 GVKPJQJDYSIFJH-UHFFFAOYSA-N 294.379 3.765 30 50 CHEA CC1(C)OB([C@@H]2C[C@H]2c2cccc(F)c2)OC1(C)C 206077145 VVEJYJAKXCKVCZ-QWHCGFSZSA-N 262.133 3.775 30 50 CHEA Cc1ccc2c(ccc[n+]2CC(=O)c2ccc(Cl)cc2)c1 5710505 IZFJAZJKWTURMA-UHFFFAOYSA-N 296.777 3.972 30 50 CHEA CCCCNc1ncc2cc3ccccc3nc2c1C#N 5866983 NLYNCUIXJGINSK-UHFFFAOYSA-N 276.343 3.867 30 50 CHEA Cc1ccccc1-c1nc(C#N)c(N2CCCCC2)o1 467705 MZYJROXWANHTFY-UHFFFAOYSA-N 267.332 3.512 30 50 CHEA C/C(CC(C)(C)C1CCCCC1)=N\N=C(/N)S 8670622 GZHYISGBALYJAE-XNTDXEJSSA-N 255.431 3.603 30 50 CHEA C=CCOc1ccccc1NC(=O)[C@H](C)Oc1ccccc1 9815534 PCLDZGMMVYBZHQ-AWEZNQCLSA-N 297.354 3.657 30 50 CHEA CCCCCCCCCCC[C@H]1CC(=O)NC(=O)[C@H]1C#N 100721576 GOWVTRFLZJNOFW-GJZGRUSLSA-N 292.423 3.710 30 50 CHEA C=CC[C@](Cc1ccc(Cl)cc1)(C(C)=O)C(=O)OCC 214483178 ANBLOZCDAWZHFK-INIZCTEOSA-N 294.778 3.597 30 50 CHEA Oc1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1 4176558 WOEBAKPXJFRAPH-LICLKQGHSA-N 295.367 3.962 30 50 CHEA CC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 258956 PZBUHIAOLWZTLU-JTQLQIEISA-N 276.405 3.729 30 50 CHEA C=C(C)COc1cc(C)cc2oc(=O)c(C)c(C)c12 2811857 ZKNAXBHQHNWUDD-UHFFFAOYSA-N 258.317 3.673 30 50 CHEA C=CCOc1ccc(NC(=O)Nc2ccccc2)cc1 6702660 JNLAHFUKUBOZPW-UHFFFAOYSA-N 268.316 3.895 30 50 CHEA CN(C)/C=C/C(=O)c1ccc(C2CCCCC2)cc1 1384371 RNMRJYNSHZUWEE-OUKQBFOZSA-N 257.377 3.992 30 50 CHEA C/C(=N\Nc1ccccc1Cl)c1ccc(C(=O)O)cc1 1875258944 RAFIWWUDPJLFKO-LICLKQGHSA-N 288.734 3.874 30 50 CHEA C=CCOc1ccccc1C(=O)Nc1ccccc1 34084471 JOAYUDXDHNEXNN-UHFFFAOYSA-N 253.301 3.504 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccsc2)cc1OC 5361053 RKPIVDJRGWSFOE-HWKANZROSA-N 274.341 3.661 30 50 CHEA C#CC[C@@H](NCc1ccc(F)c(C#N)c1)c1ccccc1 239762586 CMHUWBXUKJQHPT-GOSISDBHSA-N 278.330 3.552 30 50 CHEA CN(C)c1ccc(N=C2C=CC(=O)c3ccccc32)cc1 256124601 VRZJGENLTNRAIG-UHFFFAOYSA-N 276.339 3.626 30 50 CHEA CC1=C(c2ccccc2)[C@@](O)(c2ccccc2)[C@@H](C)C1=O 391473 VAAQGIJITBVELH-LIRRHRJNSA-N 278.351 3.567 30 50 CHEA COc1ccc([C@@H](C#N)[C@H](C#N)c2ccccc2)cc1 397083 BROIWEJXIAKVSL-IAGOWNOFSA-N 262.312 3.610 30 50 CHEA Cc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)c(C)c1 436518 JQRGCEUKSUSXPB-UHFFFAOYSA-N 271.360 3.557 30 50 CHEA Cc1c(C(=O)Nc2ccccc2C#N)oc2ccccc12 6726202 UTTCAHPGUVNWSL-UHFFFAOYSA-N 276.295 3.865 30 50 CHEA CC(C)(C)OC(=O)N1CC=C(c2ccccc2C#N)CC1 116404625 WCRUBXNQVAOTCB-UHFFFAOYSA-N 284.359 3.582 30 50 CHEA [N-]=[N+]=Nc1ccc(Cl)c(I)c1 238599081 MFQNWAAYVZWFGO-UHFFFAOYSA-N 279.468 3.886 30 50 CHEA Cc1ccc(N/N=C(\C#N)c2nc3ccccc3s2)cc1 4953402 FDXUXJFBWHNXED-XSFVSMFZSA-N 292.367 3.945 30 50 CHEA CC(C)c1ccc(C[C@H](C)Nc2ccc(C#N)nn2)cc1 170591312 ZYVPTYMJSXSQRM-ZDUSSCGKSA-N 280.375 3.515 30 50 CHEA Cc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1[N+](=O)[O-] 2164740 TYJZUFGGKSSASD-GZTJUZNOSA-N 283.331 3.720 30 50 CHEA CCc1ccc(O[C@H](C)C(=O)Nc2ccccc2C#N)cc1 5295126 OCHBLXZLXGWASU-CYBMUJFWSA-N 294.354 3.527 30 50 CHEA COc1cccc(/C=C\C(=O)c2ccc(C)cc2)c1OC 4582569 KDHMKFRUTNFSMJ-QXMHVHEDSA-N 282.339 3.908 30 50 CHEA C=C(C)C(=O)OCCn1c2ccccc2c2ccccc21 2030425 PCRXBGQWYLIHKQ-UHFFFAOYSA-N 279.339 3.914 30 50 CHEA biogenic C=CCOc1ccc2ccccc2c1CNC[C@H]1CCCO1 2648417 SSWUYUKGOWYGSK-MRXNPFEDSA-N 297.398 3.673 30 50 CHEA C=C(C)COc1cccc(NC(=O)c2ccccc2)c1 9823812 QNHDAAHAYICQDB-UHFFFAOYSA-N 267.328 3.894 30 50 CHEA CCC[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1 18135013 CJTSSYIPBZLYMD-QGZVFWFLSA-N 278.355 3.829 30 50 CHEA Cc1ccccc1/C=C\C(=O)c1ccccc1N(C)C 4531834 DTSZCKLSODVEFH-SEYXRHQNSA-N 265.356 3.957 30 50 CHEA CC1(C)OB(C23CC(CC(F)(F)F)(C2)C3)OC1(C)C 1857784576 NCFWETGYEYMQSX-UHFFFAOYSA-N 276.107 3.955 30 50 CHEA N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2 377316 NHDULFCCABKQLW-UHFFFAOYSA-N 295.411 3.909 30 50 CHEA CCCCc1ccc(NC(=O)ON2CCCCC2)cc1 2172244 CHVHSSMTDWYKSZ-UHFFFAOYSA-N 276.380 3.979 30 50 CHEA CCCCCCCCCCCCNC(=O)/C=C/C(=O)O 100999268 OEWYPDFKPCJYMS-OUKQBFOZSA-N 283.412 3.664 30 50 CHEA C=C(CP(=O)(OCC)OCC)c1ccccc1 43214630 RLKPZAJMZSWRSO-UHFFFAOYSA-N 254.266 3.966 30 50 CHEA C=C(Br)Cn1c(CCC)nc2ccccc21 446876 WCYAJOZTTRWQGL-UHFFFAOYSA-N 279.181 3.897 30 50 CHEA C=C(Br)CSCc1nc2ccccc2[nH]1 561995 UKRBXHVBPGPBIH-UHFFFAOYSA-N 283.194 3.705 30 50 CHEA N#Cc1c(-c2ccc(F)cc2)cc(C2CC2)c(C#N)c1N 3179261 TWHQJFBNZRAGTC-UHFFFAOYSA-N 277.302 3.696 30 50 CHEA C=CCc1ccc(OCCN2CCCCCC2)c(OC)c1 4978688 MZTVJYZAXVIXGI-UHFFFAOYSA-N 289.419 3.679 30 50 CHEA C=CCN(Cc1cccc(OC)c1)Cc1ccccc1O 55211743 VYGJINNDNHXBIE-UHFFFAOYSA-N 283.371 3.589 30 50 CHEA C#Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1 4088084 WINJEOVJEONGEJ-UHFFFAOYSA-N 289.256 3.939 30 50 CHEA C=CCOc1ccc(NC(=O)CC2CCCC2)cc1 72119092 QEQQNUSPTZRAFZ-UHFFFAOYSA-N 259.349 3.770 30 50 CHEA CC(C)(C)[C@H]1CCCN(Cc2c[nH]c(C#N)c2)CC1 1506408182 VMDQEPFJGULRAO-AWEZNQCLSA-N 259.397 3.535 30 50 CHEA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1 5514113 RPDSMZSHZPMPDV-VMPITWQZSA-N 259.286 3.552 30 50 CHEA O[C@](CC#CCN1CCCC1)(c1ccccc1)C1CCCC1 1827128 AEJCZLDSLLMVAU-HXUWFJFHSA-N 297.442 3.554 30 50 CHEA C=CCc1ccccc1OCCN1CCC(C)CC1 3001162 AYDYTNJTPKMUBK-UHFFFAOYSA-N 259.393 3.526 30 50 CHEA Cc1nc2cccc(/C(O)=N/CC3(C4CC4)CCC3)c2[nH]1 328688396 HRRNQLGSVDMTKT-UHFFFAOYSA-N 283.375 3.756 30 50 CHEA Cc1nsc(N[C@@H]2CCO[C@H](c3ccccc3)C2)c1C#N 329417044 ZJHLGYOGCARKKN-HIFRSBDPSA-N 299.399 3.655 30 50 CHEA C[C@H]1CCC[C@@](C#N)(NC(=O)c2ccc(Cl)c(F)c2)C1 155436353 XYIFVSJWYVTAAU-ZUZCIYMTSA-N 294.757 3.681 30 50 CHEA C[C@@]1(C#N)CCCN(Cc2[nH]c3ccccc3c2Cl)C1 670449175 HWOHCAOQSQYYSH-INIZCTEOSA-N 287.794 3.947 30 50 CHEA C[C@H]1C[C@H](Nc2cc(C#N)ccc2C(F)(F)F)CCO1 274761536 RQXLDPQGDLAXLE-GXSJLCMTSA-N 284.281 3.556 30 50 CHEA Cc1ccc(/C=C2\COc3ccccc3C2=O)cc1 500179 WBNQZJCOQHDUHB-GXDHUFHOSA-N 250.297 3.654 30 50 CHEA C=C(C)C[C@H](C)C(=O)N1CCC(c2ccc(F)cn2)CC1 606446192 WQAHHNHZTXYPDO-ZDUSSCGKSA-N 290.382 3.529 30 50 CHEA CCCCCCCCCCCCCOC[C@H](O)CO 85479813 DOFWOIRVDLZRBO-MRXNPFEDSA-N 274.445 3.667 30 50 CHEA CC(C)(C)c1ncc(/C=C2/OCc3ccccc3C2=O)cn1 888099322 HFSKQLUHMZFNJB-OVCLIPMQSA-N 294.354 3.528 30 50 CHEA O=C(/C=C/Nc1ccc(F)c(F)c1)c1cccs1 2857258 CQVDARQMSAKDPE-AATRIKPKSA-N 265.284 3.835 30 50 CHEA C=CCN(CC=C)CCOc1c(C)cc(C)cc1C 20272570 CNQSYLDRMRPVMA-UHFFFAOYSA-N 259.393 3.665 30 50 CHEA N#Cc1c(-c2ccccc2)cc(-c2cccs2)[nH]c1=O 107653 PVNKULXURXGWSB-UHFFFAOYSA-N 278.336 3.642 30 50 CHEA N#CCCCOc1cccc(OCc2ccccc2)c1 44125721 JXNZPCBEKBFBAH-UHFFFAOYSA-N 267.328 3.948 30 50 CHEA C=C(C)COc1ccc2c(c1)oc(=O)c1cc(OC)ccc12 457819 UFXRILSPDDSJOG-UHFFFAOYSA-N 296.322 3.910 30 50 CHEA biogenic C=CCOc1ccc(C(=O)Nc2ccc(OC)cc2)cc1 8073541 QNXICGGCAHLPHG-UHFFFAOYSA-N 283.327 3.512 30 50 CHEA N#Cc1cc(F)c(NCC2(CCO)CCCCC2)c(F)c1 301583642 UIIHDLZVDHKAQQ-UHFFFAOYSA-N 294.345 3.581 30 50 CHEA CCOC(=O)c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1 131087 PVWSWSYITWEMTE-GZTJUZNOSA-N 298.298 3.522 30 50 CHEA COc1cccc(/C=N/c2cccc(Cl)c2)c1O 2143149 HJIVIDAUWQSCBR-CXUHLZMHSA-N 261.708 3.805 30 50 CHEA C=CCc1cc(Cl)ccc1OCCN[C@H](C)CC 2823692 TWZOVBZOJFIJLO-GFCCVEGCSA-N 267.800 3.835 30 50 CHEA CCn1cc(-c2ccc(C(C)(C)C#N)cc2)c(C)n1 426445171 VVGSUNDRHOTVLF-UHFFFAOYSA-N 253.349 3.680 30 50 CHEA O=C1/C(=C/c2ccccc2)CCC[C@H]1C(=O)C(F)(F)F 2528709 SGWBMTTZEOAUDY-LMMOQWNQSA-N 282.261 3.571 30 50 CHEA C#Cc1ccc([C@H]2CCCN2C(=O)c2coc(C)c2)cc1 1875313506 SQNYHLAHPACODG-QGZVFWFLSA-N 279.339 3.547 30 50 CHEA CC1(C)OB([C@@H](c2ccccc2)C2CC2)OC1(C)C 2325903600 LPRSWHZLECLICP-AWEZNQCLSA-N 258.170 3.812 30 50 CHEA C=CCNCc1ccccc1OCc1ccccc1F 6727565 ZFIOLUJPCGTQOL-UHFFFAOYSA-N 271.335 3.680 30 50 CHEA COc1ccc(/C=N/c2ccc(C(C)=O)cc2)cc1 100114889 NTBVIRZMEMSQEJ-GZTJUZNOSA-N 253.301 3.648 30 50 CHEA N#Cc1cc([N+](=O)[O-])cc2c1Nc1ccccc1S2 71783429 AQNICWSGFRZUEB-UHFFFAOYSA-N 269.285 3.675 30 50 CHEA O=C1/C(=C/c2cccc(Cl)c2)COc2ccccc21 4089054 LFDFZOZXPJDQMU-XYOKQWHBSA-N 270.715 3.999 30 50 CHEA COc1ccc(/C=C2/CCc3ccccc3C2=O)cc1 12368640 QYTJDCMWDKBJFO-QINSGFPZSA-N 264.324 3.908 30 50 CHEA C=CCc1ccccc1OCCOc1ccccc1OC 2983747 NAXZYFUTOJDWNI-UHFFFAOYSA-N 284.355 3.882 30 50 CHEA Cc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1 2503649 WPJVQVKEGZOOOJ-UHFFFAOYSA-N 294.383 3.739 30 50 CHEA CC(C)(C)[S@@](=O)/N=C/c1cccc(C(F)(F)F)c1 252501526 UHAPINQRXQBAMZ-XSZFBFBBSA-N 277.311 3.587 30 50 CHEA O=[N+]([O-])c1ccccc1/C=N/c1ccc(Cl)cc1 297130 SJLMYVAOOXRLEM-OQLLNIDSSA-N 260.680 3.999 30 50 CHEA COC(=O)Nc1sc(C)c(-c2ccccc2)c1C#N 4777389 FHUHBMCQIAMJRO-UHFFFAOYSA-N 272.329 3.774 30 50 CHEA C[C@@H]1CCc2c(C(=O)Nc3ccccc3C#N)csc2C1 6726346 RZJAJTVJHPYPTN-LLVKDONJSA-N 296.395 3.997 30 50 CHEA COc1cccc(N/C(S)=N\Cc2cccs2)c1 8683559 DTRRZHTVQFSZCW-UHFFFAOYSA-N 278.402 3.655 30 50 CHEA CCCN(Cc1cccc(C#N)c1)Cc1ccccc1OC 55342616 DTBMTEFUUPCSBM-UHFFFAOYSA-N 294.398 3.979 30 50 CHEA N#C[C@@H](CC1CC1)C(=O)Nc1ccc2nc(C3CC3)oc2c1 170595810 NNJSPGMVUDDDKI-GFCCVEGCSA-N 295.342 3.584 30 50 CHEA N#CC[C@@H]1CCCN(C(=O)[C@@H]2CC[C@@H](c3ccccc3)C2)C1 600092326 FYYWVNIOTMHDPL-CGTJXYLNSA-N 296.414 3.723 30 50 CHEA O=C(/C=C/c1ccc(Br)s1)c1cccnc1 5263441 LFGJUVLMPCFOHZ-HWKANZROSA-N 294.173 3.802 30 50 CHEA CC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccccc1 16310260 SEFKCLCYHBLHMG-UHFFFAOYSA-N 268.341 3.794 30 50 CHEA CC[C@@](C)(B1OC(C)(C)C(C)(C)O1)c1ccccc1 169794820 NRSAEGKSYWRIAK-MRXNPFEDSA-N 260.186 3.986 30 50 CHEA C/C(=N\O)c1ccc(-c2ccc(/C(C)=N/O)cc2)cc1 5282405 GTXASSDHCQYBPP-JYFOCSDGSA-N 268.316 3.750 30 50 CHEA Cc1ccc(N/N=C2/C=C(c3ccccc3)OC2=O)c(C)c1 6556640 CQWMVTVZHZIRNA-SILNSSARSA-N 292.338 3.669 30 50 CHEA Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 4276686 JWGMSRAHCNKMBC-XBXARRHUSA-N 266.296 3.620 30 50 CHEA COc1ccc(C(=O)/C=C/Nc2ccc(C(C)=O)cc2)cc1 16321931 ULAXPQDRGLKDBN-VAWYXSNFSA-N 295.338 3.706 30 50 CHEA Cc1ccc(C(=O)/C=C/Nc2cccc(O)c2)cc1 18140630 SZYURVAAOSLNKK-MDZDMXLPSA-N 253.301 3.509 30 50 CHEA Cc1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1 71398 DOUGSUVYRJCTGN-UHFFFAOYSA-N 267.332 3.512 30 50 CHEA CC(C)Cc1cc(C(F)(F)F)c(C#N)c(SCC#N)n1 67604011 GSDXKUHOYSXLSH-UHFFFAOYSA-N 299.321 3.786 30 50 CHEA C=CCn1ccnc1-c1cnc(-c2ccc(Cl)cc2)nc1 71416124 LFBIWOSKBKJPNV-UHFFFAOYSA-N 296.761 3.847 30 50 CHEA C=CC[Si](CC=C)(CC=C)C[C@@H]1C[C@@H]1C(=O)O 198087995 PRPQNQPEIJSRIQ-STQMWFEESA-N 250.414 3.714 30 50 CHEA CC1(C)OB([C@@H]2C[C@H]2c2ccccc2F)OC1(C)C 306637738 FWPPAUZSOOXNCA-NWDGAFQWSA-N 262.133 3.775 30 50 CHEA O=C(/C=C/c1cccs1)c1ccc([N+](=O)[O-])cc1 4713032 QZLINQZBUKTXIZ-BQYQJAHWSA-N 259.286 3.552 30 50 CHEA C=CCn1c([C@@H](C)Oc2cccc(Cl)c2)n[nH]c1=S 6525428 VRSMSCVGAYKVFE-SECBINFHSA-N 295.795 3.920 30 50 CHEA in-vitro Cc1ccccc1-c1nc(C#N)c(NCC(C)C)o1 467320 OFODLLWEPDCYDL-UHFFFAOYSA-N 255.321 3.590 30 50 CHEA CCc1ccc(C(=O)/C=C/Nc2ccc(O)cc2)cc1 463530 RLRGUBPRWWXREV-VAWYXSNFSA-N 267.328 3.763 30 50 CHEA N#Cc1c(-c2ccco2)c2c([nH]c1=S)CCCC2 189581 MTTDRMWFWJDYJL-UHFFFAOYSA-N 256.330 3.755 30 50 CHEA C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc2c(c1)OCO2 101120255 AIIAEAMGMKKVEL-JXMROGBWSA-N 285.299 3.515 30 50 CHEA CCS[C@@H](C)C[C@@H]1C/C(=N/O)c2c(CC)noc2C1 100551863 KQTKQKSKKRBLDB-ASYFJWBASA-N 282.409 3.509 30 50 CHEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 242548813 LUJVUUWNAPIQQI-RFLLJTPXSA-N 284.399 3.863 30 50 CHEA in-vitro C=CCCC[C@H](C)N1CCc2ccc(O)cc2CC1 678716872 AIRJHQOMISBUGB-AWEZNQCLSA-N 259.393 3.538 30 50 CHEA CCOC(=O)/C(=C\c1ccccc1)C(=O)c1ccccc1 5052607 BHKXLHNAIARBLO-SSZFMOIBSA-N 280.323 3.516 30 50 CHEA C[C@H]1c2ccccc2CCN1c1ncc(C#N)cc1Cl 361608284 FPBDGCRNXDEVLL-NSHDSACASA-N 283.762 3.730 30 50 CHEA CC1(C)COB(c2cc3ccccc3c3ccccc23)OC1 1857794395 WZXSJDKNWAQBOL-UHFFFAOYSA-N 290.171 3.761 30 50 CHEA O=C1CCCC(=O)C1=CNc1cccc(Cl)c1Cl 1392690 XRJKKAXCBDEGDE-UHFFFAOYSA-N 284.142 3.611 30 50 CHEA COc1ccc(CCCB2OC(C)(C)C(C)(C)O2)cc1 169745989 ZJNJYHQBUIHZLN-UHFFFAOYSA-N 276.185 3.720 30 50 CHEA in-vitro CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cc(C#N)cn1C 2325865542 GWLFLEOOGHLIFQ-IVMMDQJWSA-N 288.391 3.514 30 50 CHEA C=CCNC(=O)c1ccc(-c2cccc(Cl)c2)o1 2950523 AASZUBQRYHINBF-UHFFFAOYSA-N 261.708 3.516 30 50 CHEA COc1ccccc1[C@@H](CC#N)[C@@H]1CCOC(C)(C)C1 4832139 YVMJVMVBULDODL-KGLIPLIRSA-N 273.376 3.898 30 50 CHEA CO/N=C/CC(=O)c1cnc(-c2ccc(Cl)cc2)s1 5353947 NVVARISGDYLRPD-FRKPEAEDSA-N 294.763 3.669 30 50 CHEA C=C(C)C[C@H](C)C(=O)NCc1nsc2ccccc12 585126618 DEMMGYQHHDSGEX-NSHDSACASA-N 274.389 3.515 30 50 CHEA Fc1ccc(N/C(S)=N\Cc2ccccc2)cc1 143243 USDRRALDGLJWSM-UHFFFAOYSA-N 260.337 3.724 30 50 CHEA COc1ccc(OC)c(/N=C/c2ccc(C)cc2)c1 2171614 PURUTOPMXBSAER-GZTJUZNOSA-N 255.317 3.763 30 50 CHEA CC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 139153 YRIGLRKCKHBJHZ-UHFFFAOYSA-N 288.387 3.939 30 50 CHEA N#Cc1cccc(-c2ocnc2Cc2ccccc2)c1 2356159914 VNKCECNOAVXUAP-UHFFFAOYSA-N 260.296 3.804 30 50 CHEA CC#CCn1ccc(-c2cccc(-c3nccs3)c2)n1 20167334 MORYSBNSYZICRG-UHFFFAOYSA-N 279.368 3.697 30 50 CHEA O/C(=N/C1CCC2(CC1)CC2)c1conc1C1CC1 329740406 VIJVSMCJXBKGLL-UHFFFAOYSA-N 260.337 3.579 30 50 CHEA COc1ccc(C=C2Cc3ccccc3C2=O)cc1 1857626338 VBOMEZWDBOXOKE-UHFFFAOYSA-N 250.297 3.518 30 50 CHEA Cc1ccc(S(=O)(=O)OCCC2CCCCC2)cc1 12649631 UKXWRHNPGQFSDD-UHFFFAOYSA-N 282.405 3.671 30 50 CHEA Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)o1 19732933 BFIFTWSAMIFVIT-UHFFFAOYSA-N 281.359 3.763 30 50 CHEA N#Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1cccc(O)c1)N2 103907616 UJAWKDAXAYUVLQ-FHLIZLRMSA-N 292.338 3.508 30 50 CHEA CC[C@@H](C)N(Cc1cc(C#CCO)cs1)C1CCCC1 63845142 YKFQMHDYFDFXTF-CQSZACIVSA-N 291.460 3.635 30 50 CHEA C[C@H](NCC1(C#N)CCC1)c1ccc(OC(F)F)cc1 450670248 RNFPUPMQYYXPSP-NSHDSACASA-N 280.318 3.632 30 50 CHEA C#CCn1c(CSc2ccccc2)nc2ccccc21 4385925 CGYJFXRFEIBHKT-UHFFFAOYSA-N 278.380 3.962 30 50 CHEA C=CCC/C(C)=N/NC(=S)Nc1cccc(C)c1 4714373 GTUYFTJQKZZMOY-FOWTUZBSSA-N 261.394 3.624 30 50 CHEA C=CCn1c(-c2ccc3[nH]c(C)c(C)c3c2)n[nH]c1=S 8578825 UVDNXJZOYWXFEU-UHFFFAOYSA-N 284.388 3.892 30 50 CHEA N#Cc1cc(C(F)(F)F)cc(Br)c1Cl 146551954 OSRDHZSNNUZGQO-UHFFFAOYSA-N 284.462 3.993 30 50 CHEA Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(C)c1 100627 SPZHPDCPKBHYIR-CXUHLZMHSA-N 270.288 3.668 30 50 CHEA COc1ccc(OC)c(/C=C/C(=O)c2ccc(C)cc2)c1 5073059 DZKARJSKIIICLA-CSKARUKUSA-N 282.339 3.908 30 50 CHEA C=C(C)[C@H]1CCC(C)=C1COC(=O)c1cccnc1 281443 NBVUVHRZJRUMEJ-CQSZACIVSA-N 257.333 3.541 30 50 CHEA biogenic COc1ccc(/C=C/c2nc3cc(C#N)ccc3[nH]2)cc1 55182648 ODPORMNUEMWWBU-WEVVVXLNSA-N 275.311 3.614 30 50 CHEA C=CCn1c(O)c2c3c(sc2nc1=S)C[C@H](C)CC3 238937470 VSKACNLYNLLUHR-MRVPVSSYSA-N 292.429 3.844 30 50 CHEA Cc1cccc(-c2nc(C#N)c(N3CCC(C)CC3)o2)c1 467459 GLUIEHMIZOYDRE-UHFFFAOYSA-N 281.359 3.758 30 50 CHEA O=C1C(Cl)=C(Cl)C(Cl)(Cl)C1(Cl)Cl 1673620 QFIIFFRWCNYRLM-UHFFFAOYSA-N 288.772 3.606 30 50 CHEA CC(C)(C)[S@](=O)/N=C/c1cccc(C(F)(F)F)c1 221155408 UHAPINQRXQBAMZ-WHMKARLCSA-N 277.311 3.587 30 50 CHEA COc1cccc(OCCCc2ccc(F)c(C#N)c2)c1 82107676 NIHHECIFOFZKBS-UHFFFAOYSA-N 285.318 3.718 30 50 CHEA CCCN1C(=O)/C(=C\C(=O)c2cccs2)c2ccccc21 620942 SAAJSYKVXCIASO-QBFSEMIESA-N 297.379 3.771 30 50 CHEA O=C(C[n+]1csc2ccccc21)c1ccc(Cl)cc1 5904083 AXHXAOPFUKLPRA-UHFFFAOYSA-N 288.779 3.725 30 50 CHEA Clc1ccccc1/C=N/N=c1/[nH]c2ccccc2s1 13756163 VARDUVFBMGLZML-CXUHLZMHSA-N 287.775 3.818 30 50 CHEA COc1ccc(-c2[nH]c3ccccc3c2CC#N)cc1 402378 RKLQCZXCTRBUDO-UHFFFAOYSA-N 262.312 3.910 30 50 CHEA c1ccc(CN2CCS/C2=N/c2ccccc2)cc1 101259201 LQRGKVHFSGIRFD-WUKNDPDISA-N 268.385 3.923 30 50 CHEA CCCCCCCCCCOC(=O)C[n+]1ccccc1 3122012 XOHLFEQIVNSQME-UHFFFAOYSA-N 278.416 3.658 30 50 CHEA Fc1ccc(CC/N=C(/S)Nc2ccc(F)cc2)cc1 8682413 QNVHLNBKRZEHAP-UHFFFAOYSA-N 292.354 3.905 30 50 CHEA N#CCc1ccc(Br)c(C(F)(F)F)c1 36533747 RGGFAFIBVXMQSY-UHFFFAOYSA-N 264.044 3.534 30 50 CHEA in-vitro Cc1cc(O)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c(=O)o1 13123202 LWZLDXSMRRHHGP-RMKNXTFCSA-N 298.338 3.673 30 50 CHEA biogenic COc1cc(C#N)cc(Cl)c1OCc1ccccc1F 4828969 MRDUXBLVUQQZKT-UHFFFAOYSA-N 291.709 3.938 30 50 CHEA N#Cc1sc2nc(-c3ccc(F)cc3F)ccc2c1N 9341555 YLUGOBPTSGXDIV-UHFFFAOYSA-N 287.294 3.695 30 50 CHEA C#C[C@](C)(CC)NC(=O)c1ccc(Cl)c(Cl)c1 100183 GRKYZYLKOSJCER-CYBMUJFWSA-N 270.159 3.525 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccccc2)c(OC)c1 4025759 ZRDCNUALRUCCPA-DHZHZOJOSA-N 268.312 3.600 30 50 CHEA biogenic,in-vitro C=CCOc1ccc(Br)cc1CNC(C)C 4868063 XNHDKBDUVFMELE-UHFFFAOYSA-N 284.197 3.512 30 50 CHEA COc1ccc(N/C=C\C(=O)c2ccc(F)cc2)cc1 4905318 DTUVIEABFAECQW-KHPPLWFESA-N 271.291 3.643 30 50 CHEA N#Cc1ccc2c(ccn2C(=O)c2cccc(Cl)c2)c1 227156687 NYYPFHSFNZCUJW-UHFFFAOYSA-N 280.714 3.855 30 50 CHEA CC1(C)OB(/C=C/c2ccccc2Cl)OC1(C)C 170027233 LSWXAAQYYFRGPI-MDZDMXLPSA-N 264.561 3.985 30 50 CHEA CCc1ccc(/C=C2\N=C(SC)SC2=O)cc1 457858 VOXAQNMITBWNGX-FLIBITNWSA-N 263.387 3.582 30 50 CHEA C=C(C)CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3 5093228 UQSYEUVJEIVBPS-UHFFFAOYSA-N 292.429 3.532 30 50 CHEA CC(C)=NOC(=O)Nc1ccc(Cl)c(Cl)c1 4583039 AUXSLPQOVGIIMH-UHFFFAOYSA-N 261.108 3.938 30 50 CHEA O=C1C(=Cc2cc(Cl)ccc2O)C(=O)c2ccccc21 2561939 KYYQWLXVJPSHSN-UHFFFAOYSA-N 284.698 3.508 30 50 CHEA CCCCCCCCCCCCOC(=O)[C@@H](C)O 72399975 QQQMUBLXDAFBRH-CQSZACIVSA-N 258.402 3.831 30 50 CHEA in-vitro Cc1ccc(N/C(S)=N\Cc2cccs2)cc1 13468566 PDGPJGDYXRBMQB-UHFFFAOYSA-N 262.403 3.954 30 50 CHEA COc1ccc(OC)c(/C=C/C(=O)c2cccs2)c1 5006612 BHIDTVASTJJROF-FNORWQNLSA-N 274.341 3.661 30 50 CHEA C=CCN(CC=C)CCOc1ccc(Cl)c(C)c1 20272295 JOIXJFKXNKDRTK-UHFFFAOYSA-N 265.784 3.701 30 50 CHEA CC(C)c1ccc(-c2ccc(C#N)cc2CO)cc1 1875354029 OTDHHHRDOUOYHA-UHFFFAOYSA-N 251.329 3.841 30 50 CHEA CC1(C)[C@@H]2C[C@@]3(C)O[C@@]34[C@@H](CC[C@@]3(O)CCCC[C@H]34)[C@@H]21 71786677 RWYIHXWKDUOAFJ-NDCJCOBASA-N 276.420 3.521 30 50 CHEA O=C1/C(=C/c2ccc(O)cc2)Oc2c(Cl)cccc21 299738150 BXSDVASPAYIAMJ-JYRVWZFOSA-N 272.687 3.662 30 50 CHEA C[Si](C)(C#Cc1ccccc1)C#Cc1ccccc1 195889168 LRBLIVYQOCFXPX-UHFFFAOYSA-N 260.412 3.877 30 50 CHEA in-vitro N#Cc1ccc(N2CCC[C@H]2c2ccco2)c(F)c1 116262334 LOJPVGGZOSBRHJ-AWEZNQCLSA-N 256.280 3.632 30 50 CHEA CCCCCCCCCCC[C@@H]1CC(=O)NC(=O)[C@H]1C#N 100721574 GOWVTRFLZJNOFW-CABCVRRESA-N 292.423 3.710 30 50 CHEA C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S 13476510 WPEWLGPWIZTGLS-DHZHZOJOSA-N 295.816 3.727 30 50 CHEA N#Cc1ccc(Sc2ccc(Cl)cc2)c(N)c1 167354 YMANFQMMJMRHMN-UHFFFAOYSA-N 260.749 3.945 30 50 CHEA Cc1cc(C)c(C#N)c(SCc2ccc([N+](=O)[O-])cc2)n1 157428 DUEAGAZSJQWTKX-UHFFFAOYSA-N 299.355 3.771 30 50 CHEA CC(C)(C)OC(=O)Nc1cc(Br)ccc1C#N 228853724 MCLBVNGJRIBESP-UHFFFAOYSA-N 297.152 3.668 30 50 CHEA CC[C@H](C)N(Cc1cccnc1)Cc1cccc(C#N)c1 55132095 ORSDVLHVVSGVIZ-HNNXBMFYSA-N 279.387 3.754 30 50 CHEA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)[C@@H]3O[C@@H]3[C@@H]12 39941940 JORKPPZTZOSXIM-RDADEBLPSA-N 288.431 3.976 30 50 CHEA Cc1nc2c(cc1C(=O)/C=C/c1ccco1)CCCC2 4020234 RTPMJGDZEFUGOE-CMDGGOBGSA-N 267.328 3.758 30 50 CHEA N#C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C#N 78141 WUSZCOSFCQWIPI-VYMRPNJYSA-N 256.308 3.557 30 50 CHEA CSC(=NSc1ccc([N+](=O)[O-])cc1)SC 440785 NXWIWEIMNMGHJJ-UHFFFAOYSA-N 274.392 3.684 30 50 CHEA CCCCCCCCCN1CCC(C(=O)O)CC1 59265909 COYJNOAKICGPDS-UHFFFAOYSA-N 255.402 3.534 30 50 CHEA in-vitro C=CCN(Cc1ccc(F)cc1)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 1565513586 DXUJYHCJTFJIGH-UXLLHSPISA-N 285.362 3.553 30 50 CHEA N#C[C@H](CC1CC1)C(=O)Nc1ccc2nc(C3CC3)oc2c1 170595809 NNJSPGMVUDDDKI-LBPRGKRZSA-N 295.342 3.584 30 50 CHEA CC(C)(C)C(=O)/C=C/Nc1ccc(Br)cc1 465283 QHTANYDUSYXBCK-CMDGGOBGSA-N 282.181 3.990 30 50 CHEA C=C1C[C@@]2(C)CC[C@H]1C(=O)[C@@H]2OCOCC[Si](C)(C)C 169832856 DDXSERQWVZCQSR-VNQPRFMTSA-N 296.483 3.629 30 50 CHEA Cc1cc(C)cc(C=C2C(=O)c3ccccc3C2=O)c1 208881 CTVRUAMGCSIBKN-UHFFFAOYSA-N 262.308 3.766 30 50 CHEA CN(C)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1 4005918 MAUZGQVCAOWWHD-DHZHZOJOSA-N 296.326 3.557 30 50 CHEA C=CCN(Cc1cccnc1)Cc1ccc(C)s1 55385474 PEOIVXXRFHDPFD-UHFFFAOYSA-N 258.390 3.640 30 50 CHEA C=C(C)CN(CC)C(O)=Nc1cnn([C@H](C)CC)c1C 331129728 ORFZLDJFEJRAFD-GFCCVEGCSA-N 278.400 3.606 30 50 CHEA N#Cc1cc(Br)cc(Cl)c1Cl 36532907 YXTFUNHKBMBABO-UHFFFAOYSA-N 250.910 3.628 30 50 CHEA O=C(/C=C/Nc1ccccc1OC(F)(F)F)C(F)(F)F 4052124 QBSIIZGXKKBGRB-AATRIKPKSA-N 299.170 3.642 30 50 CHEA CSC1=N/C(=C\c2cc(C)ccc2C)C(=O)S1 458576 GIQVLXAKTCGKLY-XFFZJAGNSA-N 263.387 3.637 30 50 CHEA C=CCNC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 1779878 LGFWSWGCQFBKDM-JLHYYAGUSA-N 293.366 3.581 30 50 CHEA N#C[C@@H](c1ccccc1O)N1CCCC[C@H]1c1cccnc1 252694130 IDQFGKVZIKXFRS-IRXDYDNUSA-N 293.370 3.579 30 50 CHEA biogenic N#C[C@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)n1 95872308 DXQNDKQUHKVTTC-LLVKDONJSA-N 280.224 3.895 30 50 CHEA COCc1cc(C)nc(Nc2ccc(C)c(C)c2)c1C#N 184204 QPWQLYOFTYUMOE-UHFFFAOYSA-N 281.359 3.769 30 50 CHEA OC(C#Cc1ccccc1)(c1ccccc1)c1ccccc1 1226870 VWRQCJRTHKUVNF-UHFFFAOYSA-N 284.358 3.974 30 50 CHEA C[C@@H](c1ccc(-c2ccccc2C#N)cc1)N(C)C 65453813 JFYZIQVVWNVWST-ZDUSSCGKSA-N 250.345 3.848 30 50 CHEA CC(=O)N1/C(=C\c2sccc2C)C(=O)c2ccccc21 2785869 PWEMNRJUSLYLOU-ZROIWOOFSA-N 283.352 3.647 30 50 CHEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1[C@H]1O[C@@H]1C2=O 257345808 JORKPPZTZOSXIM-PNXKMBOPSA-N 288.431 3.976 30 50 CHEA N#C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C#N 78143 WUSZCOSFCQWIPI-MRLCAUJQSA-N 256.308 3.557 30 50 CHEA N#Cc1ccc(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1 209536 AAMBIVWDDAAYHM-UHFFFAOYSA-N 297.295 3.759 30 50 CHEA C=CCN(CC=C)C(=O)c1ccccc1SCC 611131 GAHBTDXWGPSJNP-UHFFFAOYSA-N 261.390 3.613 30 50 CHEA C[C@H](c1ccc(C#N)cc1)N1C[C@H]2CC=CC[C@H]2C1 170639826 JILONVHKFHHJDM-XYPHTWIQSA-N 252.361 3.517 30 50 CHEA C=CCn1c([C@H](C)Oc2ccc(CC)cc2)n[nH]c1=S 2526662 SISVWVRKVKLMOC-NSHDSACASA-N 289.404 3.829 30 50 CHEA in-vitro C=CCOc1c(Cl)cc(CNCCCC)cc1OC 4670794 KQSQFRKOUPMPOZ-UHFFFAOYSA-N 283.799 3.803 30 50 CHEA C#CC(CC)(CC)NC(=O)Nc1cc(C)ccc1C 13323063 XXGNPYXZBJBPMZ-UHFFFAOYSA-N 258.365 3.617 30 50 CHEA CC(C)n1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O 1388557 PFFXOTGDKFIWGN-UHFFFAOYSA-N 272.735 3.621 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C 253637080 YOWOBPTVMDFSMZ-ZRNYENFQSA-N 296.410 3.557 30 50 CHEA Cc1cccc2c(N[C@H](C)c3cccc(C#N)c3)ncnc12 170673576 QJBRWZCDPYFFHI-CYBMUJFWSA-N 288.354 3.983 30 50 CHEA C=CCN(CC=C)C(=O)Nc1c(C)cccc1Cl 396689 RCLHKTBCMLLGJW-UHFFFAOYSA-N 264.756 3.854 30 50 CHEA CC(C)Oc1cccc(F)c1-c1ncccc1C#N 67805194 BXEZYIMUMUDXJH-UHFFFAOYSA-N 256.280 3.547 30 50 CHEA N#CCC(=O)N1CCC[C@H]1c1cccc(Cl)c1Cl 368416733 MLBCUWZBLMUZMC-NSHDSACASA-N 283.158 3.571 30 50 CHEA Cc1cc(Cl)c(Cl)cc1B1OC(C)(C)C(C)(C)O1 687770829 SKCLCEGPBIZTIY-UHFFFAOYSA-N 286.995 3.601 30 50 CHEA C=CCN(Cc1ccccc1C)C[C@@H]1CCC[C@H](N)C1 1529173772 PKGARGSCHPBXCB-AEFFLSMTSA-N 272.436 3.501 30 50 CHEA Cc1ccccc1OCc1nc(C#N)c(NCC(C)C)o1 619098 BIJRITMXIJKKNR-UHFFFAOYSA-N 285.347 3.502 30 50 CHEA C#CCC[C@@H](NCC(C)(C)C[C@@H](C)O)c1ccccc1 1875280320 SVPAPAJZJDRELR-NVXWUHKLSA-N 273.420 3.528 30 50 CHEA C=C(C)COc1ccccc1NC(=O)COc1ccccc1 9822422 AYAKCGXHQJGLFK-UHFFFAOYSA-N 297.354 3.659 30 50 CHEA N#C[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C#N 18323798 WUSZCOSFCQWIPI-OQSMONGASA-N 256.308 3.557 30 50 CHEA C=C(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3 536238 KFVNTQPYJUJGSZ-UHFFFAOYSA-N 292.429 3.575 30 50 CHEA N#Cc1cnccc1/C=C/C=C/c1ccccc1[N+](=O)[O-] 349105130 FTNLRLDZHVAVNN-IJIVKGSJSA-N 277.283 3.588 30 50 CHEA Fc1ccc(C/N=C(/S)Nc2ccccc2F)cc1 453839 WUYVEPLOPIOWLY-UHFFFAOYSA-N 278.327 3.863 30 50 CHEA Cc1ccc(N2CCN(/N=C\c3sccc3C)CC2)cc1 5052817 CKZKKQJBIPNUKG-AQTBWJFISA-N 299.443 3.521 30 50 CHEA CO/N=C(/Cc1cccnc1)c1ccc(Cl)cc1Cl 5141038 CKPCAYZTYMHQEX-JXAWBTAJSA-N 295.169 3.982 30 50 CHEA in-vitro Fc1cc(-c2ccncc2)ccc1/C=N/OC1CCC1 2325736875 UHIMWIRRIOHLME-YBFXNURJSA-N 270.307 3.791 30 50 CHEA C=CCn1c(-c2csc3c2CC[C@H](C)C3)n[nH]c1=S 6556256 AMDCSXGQMORJKP-VIFPVBQESA-N 291.445 3.980 30 50 CHEA C=C(C)COc1cccc(C(=O)Nc2ccccc2)c1 8570568 ZBEPBXQKXMURPT-UHFFFAOYSA-N 267.328 3.894 30 50 CHEA CCCCCN/C=C1\Sc2ccc(OCC)cc2C1=O 100174161 HPLKOXVCIXDTNJ-PTNGSMBKSA-N 291.416 3.995 30 50 CHEA CC(C)[C@@H](C)N(Cc1ccco1)C(=O)c1ccccc1C#N 65374742 XSEUNYQFLYMDLW-CQSZACIVSA-N 296.370 3.838 30 50 CHEA Cc1nnc(-c2cccc(C#CCC3CCCC3)c2)o1 1506424455 ANUPAEJEKQDDQQ-UHFFFAOYSA-N 266.344 3.977 30 50 CHEA CCc1c(C)sc(NC(=O)c2cc(C)oc2C)c1C#N 13327570 SVPUANDZCLBIIH-UHFFFAOYSA-N 288.372 3.953 30 50 CHEA N#CC1(c2ccccc2-c2cccc(C(=O)O)c2)CC1 592968400 NFTZRHZQLUWTPZ-UHFFFAOYSA-N 263.296 3.607 30 50 CHEA O=[N+]([O-])c1ccc(/N=C/c2ccccc2O)c(Cl)c1 4774957 CSTFYHVKWCNYHM-OVCLIPMQSA-N 276.679 3.704 30 50 CHEA C=CCOc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1 4869824 ZHXYUAKOSAIJLV-CQSZACIVSA-N 281.355 3.742 30 50 CHEA Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1Cl 5897672 LOSSBMNCLJUFRY-GHRIWEEISA-N 281.142 3.802 30 50 CHEA O=C(Nc1ccccc1)N1CCS/C1=N\c1ccccc1 4531399 CMTXOCZFUVQSCA-VLGSPTGOSA-N 297.383 3.955 30 50 CHEA CCCOc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 6701822 ODYHHDLUBSEPME-UHFFFAOYSA-N 280.327 3.599 30 50 CHEA CC(C)c1cc(N(C)Cc2ccccc2C(C)(C)C#N)n[nH]1 135248762 SMOIXBAQIPZUKQ-UHFFFAOYSA-N 296.418 3.971 30 50 CHEA CC(C)(/N=C(/O)c1ncoc1C1CC1)c1cccs1 328805532 CDMMVNOKWSKSHX-UHFFFAOYSA-N 276.361 3.853 30 50 CHEA CC(C)=CC/N=C(/O)c1sc([C@H]2CCCOC2)nc1C 330577176 NKBYXSPOEGUTBZ-LBPRGKRZSA-N 294.420 3.616 30 50 CHEA N#Cc1c(/N=C/N2CCCCC2)sc2c1CCCC2 227175 KQIJSTMZLAWNOG-GZTJUZNOSA-N 273.405 3.644 30 50 CHEA COc1cccc(/C=C/C(=O)/C=C/c2cccc(OC)c2)c1 2570793 GAEBYZAZSWAJBT-WGDLNXRISA-N 294.350 4.000 30 50 CHEA C=C(Cl)COc1ccc2c(CCC)cc(=O)oc2c1 858458 CQCJLXAMNSPNPW-UHFFFAOYSA-N 278.735 3.877 30 50 CHEA CSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)S1 4755078 LJOAWDQQAIZCLF-TWGQIWQCSA-N 269.778 3.673 30 50 CHEA CCc1c(C)sc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c1C#N 101835959 CLEGJDSKJZIAPJ-GVXVVHGQSA-N 288.416 3.865 30 50 CHEA CC(C)(C#N)CC(=O)N[C@H]1CC[C@H](c2ccc(F)cc2)C1 280111313 XVESQNSPJJQGBN-ZFWWWQNUSA-N 288.366 3.518 30 50 CHEA CN(C)c1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 4192051 WXIXYWVTPSVBET-LFYBBSHMSA-N 269.319 3.788 30 50 CHEA C=CCNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2 5093429 GKROSZKKULVOCT-UHFFFAOYSA-N 261.409 3.675 30 50 CHEA N#CCC(=O)c1sc2cc(F)ccc2c1Cl 16159222 BVLNVNVVZGCJRO-UHFFFAOYSA-N 253.685 3.790 30 50 CHEA Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(C)c1C 108045 OESVEFLEJFXDCW-UHFFFAOYSA-N 296.395 3.854 30 50 CHEA Cc1cc(C)c(C(=O)/C=C/c2ccc(Cl)cc2)c(=O)[nH]1 3998107 KZIVCKUQZIAGNT-VMPITWQZSA-N 287.746 3.541 30 50 CHEA Cc1ccc([C@H](C#N)CC(=O)c2ccc(F)cc2)o1 4108775 FDDNCNRLXDQFSB-LBPRGKRZSA-N 257.264 3.607 30 50 CHEA CN(C)/C=C/C(=O)c1ccc2noc(-c3ccccc3)c2c1 1397439 HSWYKBXCUZHENK-ZHACJKMWSA-N 292.338 3.753 30 50 CHEA CCc1csc(S[C@H](C#N)Cc2ccccc2)n1 865388219 VWSMKDIRVWDSRH-ZDUSSCGKSA-N 274.414 3.932 30 50 CHEA C=CCn1c(-c2csc3c2CC[C@@H](C)C3)n[nH]c1=S 6556191 AMDCSXGQMORJKP-SECBINFHSA-N 291.445 3.980 30 50 CHEA C=C(/C=C/[C@H](CCC(C)=O)C(C)C)CCC(=O)O 238769415 YHPXMAOELHYYDQ-LHRNQBEKSA-N 252.354 3.605 30 50 CHEA biogenic,in-vitro Cc1ccc(C)c(/N=C/c2ccccc2[N+](=O)[O-])c1 273807 VWGAEMSUQJFANT-MHWRWJLKSA-N 254.289 3.962 30 50 CHEA O=C1CCCC/C1=C/Nc1cccc(Br)c1 2829163 ARCJJVXHNUITHM-KTKRTIGZSA-N 280.165 3.888 30 50 CHEA N#Cc1cnc2cc(Br)ccc2c1Cl 16697139 SIBDBTCUQDTNQN-UHFFFAOYSA-N 267.513 3.522 30 50 CHEA in-vitro CC(=O)C(=N/Nc1ccccc1)/N=N/c1ccccc1 101400429 BQKCJZTWOQOUSP-KRFFEMNTSA-N 266.304 3.785 30 50 CHEA C[C@H](SCC[C@@H]1CCCO1)c1cccc(C#N)c1 190067843 IBOXVNGXMGWMPK-WFASDCNBSA-N 261.390 3.922 30 50 CHEA N#C[C@H](Sc1nnc2n1CCCCC2)C1CCCCC1 115185315 WWQPWZWOQBYVRK-ZDUSSCGKSA-N 290.436 3.569 30 50 CHEA Cc1ccc(-c2cc(CC(C)C)nc(N)c2C#N)cc1 19787354 IJUKXMWXHLTXAN-UHFFFAOYSA-N 265.360 3.709 30 50 CHEA Cn1cc(C#N)c2ccc(OCc3ccccc3)cc21 2299912218 PQOJRQMILDRFHP-UHFFFAOYSA-N 262.312 3.629 30 50 CHEA O=C(C[n+]1ccc2ccccc2c1)c1ccc(Cl)cc1 1665263 WHAOISKKWFYHJE-UHFFFAOYSA-N 282.750 3.664 30 50 CHEA COc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2C)cc1 2156357 HBMBUIDFFGLVCB-MHWRWJLKSA-N 270.288 3.662 30 50 CHEA C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccco1 4070315 OLGQAKIYYSJBGL-OQLLNIDSSA-N 269.329 3.849 30 50 CHEA Cc1c(Cl)cccc1NC(=O)c1ccc(C#N)cc1F 4850984 FXYODUQYNSHINC-UHFFFAOYSA-N 288.709 3.912 30 50 CHEA CC[C@@H]1/C(=N\O)C[C@@H](c2ccco2)N[C@H]1c1ccco1 4892908 RJPIWROLZXALRW-QIJYZIRSSA-N 274.320 3.505 30 50 CHEA O/N=C(/c1ccccc1)c1ccc(Br)cc1 16450756 VKYOCAGRKMNDPB-SQFISAMPSA-N 276.133 3.676 30 50 CHEA C(=N/N=C(c1ccccc1)c1ccccc1)\c1ccccn1 432831 SEGYUGCPFSDSSP-RCCKNPSSSA-N 285.350 3.953 30 50 CHEA Cc1ccc(C2=NC(=S)[C@H](C#N)C(C(F)(F)F)=C2)cc1 39723608 ZLEWRSUPYPPJEQ-SNVBAGLBSA-N 294.301 3.754 30 50 CHEA C[C@@H](Nc1ccc2c(c1)NC(=O)CC2)c1cccc(C#N)c1 179882269 TUHAEBMSSDGPMP-GFCCVEGCSA-N 291.354 3.616 30 50 CHEA C=CCCC(=O)N1CCC(OC2CCC(C)CC2)CC1 253417827 HCSFCDKPRNCWQQ-UHFFFAOYSA-N 279.424 3.539 30 50 CHEA Cc1ccc([C@H](C)Cc2nc3cc(C#N)ccc3[nH]2)o1 55325300 WNFLWDSOVSRUOR-SNVBAGLBSA-N 265.316 3.682 30 50 CHEA O=C(/C=C(\O)C(F)(F)F)c1ccc(Cl)cc1 100408657 LJCDFICWKKEBQR-UITAMQMPSA-N 250.603 3.527 30 50 CHEA C=CCNC(=S)Nc1ccc(Cc2ccccc2)cc1 214464827 PVRRUBGMINKKCW-UHFFFAOYSA-N 282.412 3.750 30 50 CHEA C#CCCC1(CCC(=O)N2CCC3(CCCC3)CC2)N=N1 952881536 NPWTZWGKRTUQHN-UHFFFAOYSA-N 287.407 3.525 30 50 CHEA C=CC[C@@H]1NC2(CCCC2)Cc2cc(OC)c(OC)cc21 51182 IXRLIJFDJBUJCZ-HNNXBMFYSA-N 287.403 3.780 30 50 CHEA biogenic CCCOc1ccccc1/C=C1\N=C(SC)SC1=O 2882711 MQCREQXOIMIUNO-LUAWRHEFSA-N 293.413 3.809 30 50 CHEA COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1 4252514 WGKASIDCKLLXKI-XBXARRHUSA-N 288.730 3.950 30 50 CHEA O/N=C/c1cc(Cl)ccc1OCc1cccc(F)c1 6926063 LTDICTHBQNQUAP-CAOOACKPSA-N 279.698 3.866 30 50 CHEA N#Cc1nc(-c2ccccc2)oc1NCc1ccccc1 2461371 DWENCHAKPUPSCT-UHFFFAOYSA-N 275.311 3.825 30 50 CHEA Cc1cccc(C)c1N/C(S)=N/CCc1ccccn1 8687436 SQZSFXDVTXHLQY-UHFFFAOYSA-N 285.416 3.639 30 50 CHEA N#Cc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1 95100073 GOKMPVMRBNNBLD-UHFFFAOYSA-N 281.265 3.689 30 50 CHEA Cc1cc(Oc2ccc(C#N)cc2)nc(-c2ccncc2)n1 112072339 DDHAEJRSQVKXJN-UHFFFAOYSA-N 288.310 3.511 30 50 CHEA N#C[C@@H]1CCCN(C(=O)c2ccc(-c3cccs3)cc2)C1 426438940 UHNDXKBWSRAHML-ZDUSSCGKSA-N 296.395 3.791 30 50 CHEA CCC(Nc1ccccc1)=C1C(=O)CC(C)(C)CC1=O 100459140 HHBPLOMBDKKTQN-UHFFFAOYSA-N 271.360 3.721 30 50 CHEA CC1(C)CC(N2CCCCC2)=C/C(=N\NC(C)(C)C)C1 22204985 DXIHDPKQMMKIHR-NBVRZTHBSA-N 277.456 3.920 30 50 CHEA CC[C@H](CC(F)(F)F)/N=C(/O)c1c(C(C)C)n[nH]c1C 330843434 BGYBWOPKZBCWNE-SECBINFHSA-N 291.317 3.877 30 50 CHEA Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)s1 6788901 NDZFAGSMLIYXHT-AATRIKPKSA-N 286.352 3.724 30 50 CHEA COc1cccc2c1C/C(=C/c1ccccc1)C2=O 759667388 XNRXQKNFGNBLAM-RAXLEYEMSA-N 250.297 3.518 30 50 CHEA CCn1c(-c2cccc(F)c2)nc2cc(C#N)ccc21 86635841 ZKAIFHWAWGECSY-UHFFFAOYSA-N 265.291 3.734 30 50 CHEA C#CCCC1(CCC(=O)N2C[C@H]3CCCCCC[C@H]32)N=N1 1616001545 MCPDFLRJSURSDH-HUUCEWRRSA-N 287.407 3.523 30 50 CHEA COc1ccc([C@@H](C#N)[C@@H](C#N)c2ccccc2)cc1 397081 BROIWEJXIAKVSL-DLBZAZTESA-N 262.312 3.610 30 50 CHEA C[C@H](NC1CC(C#N)(c2ccccc2)C1)c1cccc(O)c1 158470519 NRQAXLCZFXEACN-STJZUHDESA-N 292.382 3.667 30 50 CHEA Nc1ccccc1NC1=CC(=O)C[C@@H](c2cccs2)C1 5137692 KMDPYKBGADYFMV-NSHDSACASA-N 284.384 3.773 30 50 CHEA C=C(C)COc1ccccc1C(=O)NCCc1ccccc1 9877418 XQFZJOKXEDZMEA-UHFFFAOYSA-N 295.382 3.614 30 50 CHEA N#Cc1ccc(COc2ccc(Br)cc2)cc1 11834273 QVRBNGDZKNBISX-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1 617579 UKTLVJYAGUZXOL-UHFFFAOYSA-N 284.384 3.871 30 50 CHEA C=CCc1cc(OC)ccc1OCCCCN1CCCC1 3000564 LSXFPMKKMIDUOT-UHFFFAOYSA-N 289.419 3.679 30 50 CHEA Cc1cccc2ncnc(N[C@H](C)c3cccc(C#N)c3)c12 170652387 DUXCEKJEJQOEMQ-CYBMUJFWSA-N 288.354 3.983 30 50 CHEA N#Cc1ccc(OC(F)(F)C(F)(F)Br)cc1 1857778699 QVIHMMQJDBFCHC-UHFFFAOYSA-N 298.033 3.518 30 50 CHEA Cc1ccc([C@@H](O)C#CC23CC4CC(CC(C4)C2)C3)o1 4380970 HYODVVRRWSNWAS-KUNBBXKYSA-N 270.372 3.841 30 50 CHEA N#Cc1ccc(OCc2cccc(Br)c2)cc1 4826653 PFNZBHHWHQBERA-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA Fc1ccc(/C=N/CC/N=C/c2ccc(F)cc2)cc1 83318925 BUVGSMGTCXQKPR-AYKLPDECSA-N 272.298 3.503 30 50 CHEA CC1(C)OB(c2cc(-c3ccccc3)cs2)OC1(C)C 198093646 YOEQUOGEMIDLFK-UHFFFAOYSA-N 286.205 3.714 30 50 CHEA C=C/C(O)=N/[C@H](C)c1ccc2c(c1)O[C@H](CC)C(O)=N2 328596885 BFBGGQUUCJGDDV-BXKDBHETSA-N 274.320 3.649 30 50 CHEA CCc1c(C(=O)Nc2ccccc2)c(C)[nH]c(=S)c1C#N 289342 OSNSDJPSYZZTGM-UHFFFAOYSA-N 297.383 3.739 30 50 CHEA N#Cc1cc(Br)ccc1OCc1ccccc1 2885338 PEIVFKIPZRHNDR-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA c1cc(C[S+]2CCCC2)ccc1C[S+]1CCCC1 5018808 WMQVVIMZECUMEN-UHFFFAOYSA-N 280.502 3.511 30 50 CHEA COC(=O)Nc1ccc(O[C@@H](C)c2cccc(C#N)c2)cc1 170609022 ZPWHVYJARLICSS-LBPRGKRZSA-N 296.326 3.877 30 50 CHEA N#CC1(C(=O)Nc2cccc3c(Cl)nccc23)CCCC1 585124805 SPUZNDRBRBXFHN-UHFFFAOYSA-N 299.761 3.911 30 50 CHEA S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccc1 1242839 GVAFEYZTHREACJ-LFIBNONCSA-N 286.404 3.871 30 50 CHEA COc1ccc(CC/N=C(/S)Nc2ccccc2)cc1 13543698 ORBYPCMNAWNBFI-UHFFFAOYSA-N 286.400 3.636 30 50 CHEA C=C(C)Cn1c(-c2ccc(N)cc2)nc2ccccc21 299807 RPDJOGKCAAVAJQ-UHFFFAOYSA-N 263.344 3.862 30 50 CHEA Cc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C#N)cc1 1067153 DBJQFJPOFUQNCV-ZDUSSCGKSA-N 296.395 3.986 30 50 CHEA C=CCNCc1cc(Br)ccc1OC(C)C 4858266 NBJHWESDRRKTTQ-UHFFFAOYSA-N 284.197 3.512 30 50 CHEA Cc1cc(C)nc(N/N=C/c2ccc(C(F)(F)F)cc2)n1 5029448 JDYCFHVZYSWQPR-QGMBQPNBSA-N 294.280 3.558 30 50 CHEA Cc1cc(C)c(C(=O)C[n+]2cccc3ccccc32)c(C)c1 3129728 TUJLZMAWSFDXMZ-UHFFFAOYSA-N 290.386 3.935 30 50 CHEA C=CCc1ccc(OCc2nc3ccccc3[nH]2)c(OC)c1 4385943 GYTBZLLLHZOFEC-UHFFFAOYSA-N 294.354 3.879 30 50 CHEA biogenic O=C1C=C(NCCc2ccccc2)C[C@@H](c2ccccc2)C1 4726004 OHDWYTOTTMSSKP-GOSISDBHSA-N 291.394 3.849 30 50 CHEA C=CCOc1ccc(C(=O)Nc2ccccc2F)cc1 4842912 QKBCNAJDXAUKBH-UHFFFAOYSA-N 271.291 3.643 30 50 CHEA C[C@@H]1CCN(CCCCOc2ccc(C#N)cc2)C[C@@H]1C 16527202 KCJHOPGZIBOEFL-CVEARBPZSA-N 286.419 3.695 30 50 CHEA C[C@@H](NC(=O)C1(C#N)CCC1)c1cc(Cl)ccc1Cl 275022985 ANHNSOHFHISKGE-SECBINFHSA-N 297.185 3.864 30 50 CHEA C=C(C)COc1ccc2c3c(c(=O)oc2c1C)CCCC3 2433601 ROZPMMSASWIFQQ-UHFFFAOYSA-N 284.355 3.935 30 50 CHEA CCCc1cc(O)nc(S[C@H](C)c2ccc(C#N)cc2)n1 170630790 BQMLSACTDXTFQD-LLVKDONJSA-N 299.399 3.860 30 50 CHEA CC(C)[C@@H]1c2ccccc2CCN1c1cccc(C#N)n1 594582830 KOFPYOBUMBZLJU-GOSISDBHSA-N 277.371 3.713 30 50 CHEA CC[C@@]1(C)C[C@](CC#N)(c2ccccc2OC)CCO1 171715 OUPPYFQFNVASQA-DLBZAZTESA-N 273.376 3.826 30 50 CHEA N#CC(C#N)[C@@H](CC(=O)c1ccccc1)c1cccs1 407476 AODUFQZOKUAUPI-CQSZACIVSA-N 280.352 3.768 30 50 CHEA C=CCOc1c(Cl)cc(CNC(C)(C)C)cc1OC 2862190 OUYQYUFTURJBOX-UHFFFAOYSA-N 283.799 3.802 30 50 CHEA C=CC[N@+]1(C)C[C@H](C)C(=NNc2ccccc2)C[C@@H]1C 253487201 GPOJJAKGYOUCID-AUSJPIAWSA-N 272.416 3.515 30 50 CHEA C1=C[C@@H]2C[C@@]3(O[C@]34C[C@@H]3C=C[C@@H]5C=C[C@@H]4[C@@H]53)[C@H]3C=C[C@H]1[C@H]23 101138936 ALTBPBKUUKCVED-GHPMHIFDSA-N 276.379 3.510 30 50 CHEA CC(C)[C@H]1CCC2=C(Br)C(=O)C[C@@]21C 71786932 DZUZJIHFPUJCSD-PRHODGIISA-N 257.171 3.681 30 50 CHEA C=CC[N@+]1(C)C[C@H](C)C(=NNc2ccccc2)C[C@H]1C 253487202 GPOJJAKGYOUCID-BXTJHSDWSA-N 272.416 3.515 30 50 CHEA CC(C)c1ccc(C[C@@H](C)Nc2ccc(C#N)nn2)cc1 170591311 ZYVPTYMJSXSQRM-CYBMUJFWSA-N 280.375 3.515 30 50 CHEA CC(C)(C)CN(C(=O)c1ccnc(C#N)c1)c1ccccc1 225473552 BNESPLIMRXVBDS-UHFFFAOYSA-N 293.370 3.646 30 50 CHEA C=C(C)COc1ccc(NC(=O)COc2ccccc2)cc1 9812861 FSEJJVCETYZEBA-UHFFFAOYSA-N 297.354 3.659 30 50 CHEA CCOc1cccc(CNc2cccc(C#N)c2C)c1 239352734 ADGJBYWQLTZWEM-UHFFFAOYSA-N 266.344 3.878 30 50 CHEA Cc1cc(C(F)(F)F)ccc1C(=O)N1CCCC[C@@H]1C#N 1875374320 KGXXBWWRFIVWHY-GFCCVEGCSA-N 296.292 3.532 30 50 CHEA COc1cccc(/C=N/c2ccccc2Cl)c1O 588036 XXXYNKHGNYDKPN-CXUHLZMHSA-N 261.708 3.805 30 50 CHEA in-vitro S=C(N/N=C/c1ccc(Cl)cc1)Nc1ccccc1 6514398 XRVFOPFFNVHUJE-MHWRWJLKSA-N 289.791 3.661 30 50 CHEA C=CCOc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1 9815542 PCLDZGMMVYBZHQ-CQSZACIVSA-N 297.354 3.657 30 50 CHEA CCCCCCCCCCCCOCCOCCN 101013974 BCIBHRWNSVBNIW-UHFFFAOYSA-N 273.461 3.899 30 50 CHEA CC(C)(C)/N=C(\S)Nc1ccc(Br)cc1 13482903 FTOIAWAYWXGUGY-UHFFFAOYSA-N 287.226 3.945 30 50 CHEA COc1cccc(-c2ccc(C(C)(C)C#N)cc2)n1 534636216 MAZNUSMMHCELDO-UHFFFAOYSA-N 252.317 3.558 30 50 CHEA CC1CCC(=CC(=O)N[C@@]2(C#N)CCC[C@@H](C)C2)CC1 170629589 CCXLDFWXFCXZPN-ROFXEPAZSA-N 274.408 3.712 30 50 CHEA CCCCCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 2058281 PGTBXBGEDDWOAV-UHFFFAOYSA-N 298.770 3.948 30 50 CHEA C=CCn1c(-c2ccc(OCCCC)cc2)n[nH]c1=S 5868129 ILTFSMASIBWVMF-UHFFFAOYSA-N 289.404 3.973 30 50 CHEA CC(C)(C)c1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1 2820338 HKVLNJGQXLNCLL-YBFXNURJSA-N 296.374 3.569 30 50 CHEA C=CCc1ccc(OCCCN2CCCCC2)c(OC)c1 5091712 SPHHFSCTTSPBJA-UHFFFAOYSA-N 289.419 3.679 30 50 CHEA CC(C)CC[C@@H](C)/N=C(/O)c1cccc2oc(O)nc12 328592647 SAFQIZUMADBRLT-SNVBAGLBSA-N 276.336 3.663 30 50 CHEA C=CCc1cccc(C)c1OCCCNCCCC 3000552 RMDVMSJPQBAQIZ-UHFFFAOYSA-N 261.409 3.882 30 50 CHEA CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1 4823210 GRFCLYLDLHMARH-JXMROGBWSA-N 283.302 3.680 30 50 CHEA Cn1cc(Cl)c(C(=O)/C=C/c2c(F)cccc2Cl)n1 6925487 LUBMUAQOGMOZMU-AATRIKPKSA-N 299.132 3.762 30 50 CHEA COCc1cc(/C=C/C(=O)c2ccccc2)ccc1OC 166639152 LKTZXIMYWOBTDL-CSKARUKUSA-N 282.339 3.738 30 50 CHEA Cc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1Cl 216846 PRLUGCHDDCQMDZ-UHFFFAOYSA-N 291.778 3.902 30 50 CHEA C=CCOc1ccc(Br)cc1CNC(C)(C)C 4670792 DMFAZPNFWBCACP-UHFFFAOYSA-N 298.224 3.902 30 50 CHEA Oc1ccccc1C=Nc1ccc(Br)cc1 245240976 VWAMOQWOPYDCQR-UHFFFAOYSA-N 276.133 3.905 30 50 CHEA Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2)cc1C 254350671 OVZHWEPPOJVUGK-UHFFFAOYSA-N 254.289 3.962 30 50 CHEA CC#CC(=O)N(CC)[C@H](c1ccccc1)c1ccc(F)cc1 1875363178 ZCPKYLPVWTVURM-LJQANCHMSA-N 295.357 3.787 30 50 CHEA OCCc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 230437 FNLJRXGUQPEDQP-DEDYPNTBSA-N 291.350 3.831 30 50 CHEA CC1=C/C(=N/OC(=O)c2ccc(C)cc2)C(C(C)C)=CC1=O 15856859 UVTHNRQRTXHVQH-MNDPQUGUSA-N 297.354 3.619 30 50 CHEA N#Cc1cnn2c(-c3ccc(Cl)c(Cl)c3)ccnc12 1393363 BOIIMOUIRJTBRT-UHFFFAOYSA-N 289.125 3.575 30 50 CHEA COc1cccc(C(=O)[C@H](CCC#N)c2ccccc2)c1 2159924 JDUAUOIGNYOCGG-QGZVFWFLSA-N 279.339 3.965 30 50 CHEA CCN(CC)C(=S)S/C=C/C(=O)c1ccccc1 4956570 ZPTULWADMXKCHO-ZHACJKMWSA-N 279.430 3.743 30 50 CHEA Cc1cccc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c1 33789981 GPTHBIGWCVKCLU-UHFFFAOYSA-N 286.338 3.573 30 50 CHEA O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)Sc2ccccc21 36031843 SNIXENINYQUBHV-RIYZIHGNSA-N 299.307 3.630 30 50 CHEA COc1ccccc1N/C=C1\Sc2ccccc2C1=O 100517398 NHGINHAPHVXLIU-GDNBJRDFSA-N 283.352 3.937 30 50 CHEA CCc1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)cc1 169745998 WXXFAINZQODXKD-VAWYXSNFSA-N 258.170 3.894 30 50 CHEA N#C[C@H]1CCC(c2ccccc2)(c2ccccc2)C1=N 391295 VLYVWDHSBNJOES-CQSZACIVSA-N 260.340 3.926 30 50 CHEA C=CCSc1ncnc2sc3c(c12)CCCC3 1778527 JDZMFTGEKLOYIT-UHFFFAOYSA-N 262.403 3.848 30 50 CHEA CC[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 5197105 GBZOHZBOTNIKPN-LLVKDONJSA-N 270.376 3.946 30 50 CHEA C#CCn1c(-c2ccccc2Cl)nc2ccccc21 4385618 XVDQKWOWMKUZAC-UHFFFAOYSA-N 266.731 3.990 30 50 CHEA O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccco1 4829479 ASSGQEPGOYLKRK-GQCTYLIASA-N 277.663 3.737 30 50 CHEA C=C1C[C@H]2CC[C@H](C1)N2C(=O)OCc1ccccc1 100226657 GCXQMBRAJZBHMG-HUUCEWRRSA-N 257.333 3.506 30 50 CHEA O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21 96921 CIWCIDRTACZSAZ-UHFFFAOYSA-N 283.714 3.628 30 50 CHEA CCOC(=O)c1sc(-c2ccccc2)c(C#N)c1C 208486 GGOSRWANOFIBSB-UHFFFAOYSA-N 271.341 3.772 30 50 CHEA Cn1c(SCc2ccccc2C#N)nc2ccccc21 7153983 ADMHJBLNUGZHPE-UHFFFAOYSA-N 279.368 3.737 30 50 CHEA C=C(C)COc1cccc(C(=O)NCCc2ccccc2)c1 6746734 VJENXNFKFOOESV-UHFFFAOYSA-N 295.382 3.614 30 50 CHEA Cc1cc(Cl)cc2nc(S[C@@H](C)C#N)oc12 117118097 HTNCUIYHQYHHMK-ZETCQYMHSA-N 252.726 3.794 30 50 CHEA C#Cc1ccc([C@@H]2CCCN2C(=O)c2ccoc2C)cc1 1875312907 JSHCCRYSMFNIIE-KRWDZBQOSA-N 279.339 3.547 30 50 CHEA C=CCC[C@@H](C)Nc1cccc(-c2nnc(C)o2)c1 195561790 XTSZJDSVGFGWAF-LLVKDONJSA-N 257.337 3.812 30 50 CHEA C=CCOc1c(CNc2nccs2)cccc1OCC 2860818 HATDOIIFKXUCRN-UHFFFAOYSA-N 290.388 3.719 30 50 CHEA CCC[C@H]1CN(CC)C(=NCc2ccc3ccccc3c2)N1 2325863432 JQYFTHQDRJTGMI-SFHVURJKSA-N 295.430 3.790 30 50 CHEA O=C1C=C(c2ccc(Cl)cc2)C(=O)c2ccccc21 298520 XQEOWTYNOPAHNQ-UHFFFAOYSA-N 268.699 3.803 30 50 CHEA CCCc1cccc(/C=N/c2ccc(C(=O)O)cc2)c1O 4529731 QUECWVPFFZPGCT-WOJGMQOQSA-N 283.327 3.794 30 50 CHEA O=C1C=C(NCc2cccs2)C[C@H](c2ccccc2)C1 100566857 ZINNQTHBLSXAMM-AWEZNQCLSA-N 283.396 3.868 30 50 CHEA C=C/C(O)=N/[C@@H](C)c1ccc(C(F)(F)F)nc1Cl 328597428 HDITUXKGKMKWAJ-LURJTMIESA-N 278.661 3.957 30 50 CHEA N#CCc1ccc(NC(=O)CSCc2ccccc2)cc1 451992 HQBOOOHVOKLPQV-UHFFFAOYSA-N 296.395 3.625 30 50 CHEA N#Cc1c(-c2ccncc2)c2c([nH]c1=S)CCCC2 992652 RDDCJKWXCSJOSQ-UHFFFAOYSA-N 267.357 3.557 30 50 CHEA CCCCCCCNC(=O)COc1cccc(C)c1C 2863076 LLSLHKDFRDRZLR-UHFFFAOYSA-N 277.408 3.769 30 50 CHEA C=CCOc1c(Cl)cc(CNC(C)C)cc1OCC 2884682 HSSVXBOZOPSLSC-UHFFFAOYSA-N 283.799 3.802 30 50 CHEA CC(=N\Nc1ccccc1)/C(C)=N/Nc1ccccc1 100070056 NZSWAHHZVCLNEC-HBKJEHTGSA-N 266.348 3.962 30 50 CHEA C[C@@H](NC1CC(C#N)(c2ccccc2)C1)c1cccc(O)c1 158470656 NRQAXLCZFXEACN-ZCGYKAAXSA-N 292.382 3.667 30 50 CHEA N#Cc1cccc(N2CC[C@@H](C(F)(F)F)C3(CCC3)C2)n1 240569378 HABYEMXGONVJSR-GFCCVEGCSA-N 295.308 3.512 30 50 CHEA N#Cc1ccc(NCc2cc(F)cc(C(F)(F)F)c2)cn1 1875252360 DPEKOKPMFFLLCM-UHFFFAOYSA-N 295.239 3.723 30 50 CHEA O=[N+]([O-])c1ccc(Cl)c(/N=C/c2ccccc2O)c1 2171505 ZVVHJQVZXHJTGI-OVCLIPMQSA-N 276.679 3.704 30 50 CHEA C=CCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1C 2546413 DAHYCIASDYTGFG-UHFFFAOYSA-N 297.354 3.870 30 50 CHEA O=C(/C=C\c1ccc(N2CCCC2)cc1)c1ccncc1 4531831 IHDFOSJDZSVJHB-YVMONPNESA-N 278.355 3.578 30 50 CHEA C=CCN(Cc1ccc(C#N)cc1)Cc1cccc(OC)c1 55134265 QBOOQRYCHAEYTQ-UHFFFAOYSA-N 292.382 3.755 30 50 CHEA C=CCN(Cc1ccco1)C(=O)c1cnc2ccccc2c1 65433111 LBWSEPIOEBOPRD-UHFFFAOYSA-N 292.338 3.656 30 50 CHEA Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(N(C)C)cc1 298072 OPIXZNJIQMXANX-GZTJUZNOSA-N 283.331 3.720 30 50 CHEA COc1ccc(C/N=C(/S)Nc2cccc(F)c2)cc1 315233 YZCIISCYLZPSHF-UHFFFAOYSA-N 290.363 3.732 30 50 CHEA Cc1ccc(S(=O)(=O)OCCC=C2CCCC2)cc1 44491574 KUTDWADVRXFDQS-UHFFFAOYSA-N 280.389 3.591 30 50 CHEA CN(C)CCC(=O)C=C(c1ccccc1)c1ccccc1 96026519 DHRFBLVDFOQOBB-UHFFFAOYSA-N 279.383 3.639 30 50 CHEA COC(=O)Nc1ccc(O[C@H](C)c2cccc(C#N)c2)cc1 170609023 ZPWHVYJARLICSS-GFCCVEGCSA-N 296.326 3.877 30 50 CHEA CCCCCCCCCCC[C@@H]1CC(=O)NC(=O)[C@@H]1C#N 100721569 GOWVTRFLZJNOFW-HUUCEWRRSA-N 292.423 3.710 30 50 CHEA CC[C@@H]1CN(C(=O)C[C@H](C)C#N)CC[C@@H]1c1ccccc1 253404797 RWNRWUWUFCPFFM-UXLLHSPISA-N 284.403 3.578 30 50 CHEA O=C1C(Cl)=C(Cl)C[C@]2(Cl)[C@H]3C=C[C@@H](C3)[C@]12Cl 254898154 OALPGBHXUVVIAG-GPPCBLQXSA-N 297.996 3.810 30 50 CHEA N#CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 120203 YXGWYBUKRTYHJM-UHFFFAOYSA-N 253.145 3.790 30 50 CHEA in-vitro CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccc(C)c1 457807 ICRXSQNXXFERKE-MNDPQUGUSA-N 297.354 3.619 30 50 CHEA C=CCn1c([C@H](C)Oc2cc(C)cc(C)c2)n[nH]c1=S 2526638 UUFKAPQFGWNOPJ-LBPRGKRZSA-N 289.404 3.884 30 50 CHEA in-vitro CC(C)(O)C#CC1(O)CCCCCCCCCCC1 3624076 NYBRBVNFZJFIDN-UHFFFAOYSA-N 266.425 3.797 30 50 CHEA CCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1 2513612 NCTWNVKZQMMLIV-UHFFFAOYSA-N 265.312 3.730 30 50 CHEA in-vitro COc1cc(-c2ccc(Cl)c(C#N)c2)ccc1O 65342685 ZBLVLJOORLJUFQ-UHFFFAOYSA-N 259.692 3.593 30 50 CHEA in-vitro CCCCCCCCCCCC(=O)ON1C(=O)CCC1=O 71788588 LRKGVVJOUNKTGG-UHFFFAOYSA-N 297.395 3.515 30 50 CHEA in-vitro CC1(C)OB(c2ccc3c(c2)-c2ccccc2C3)OC1(C)C 675050705 JCFOZGWEUSZKMN-UHFFFAOYSA-N 292.187 3.557 30 50 CHEA CC[C@H](C)N1/C(=N/Cc2ccccc2)NC[C@H]1c1ccco1 1775997891 OOSRHCMGDMUPIR-HOCLYGCPSA-N 297.402 3.581 30 50 CHEA CC(C)(C)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1 4502162 DQIFQVVECCGUSN-AWEZNQCLSA-N 297.398 3.595 30 50 CHEA O=C1NC(=N\c2ccccc2)/C(=C/c2cccnc2)S1 39886226 DTRIAKVYMPLXNO-LCYFTJDESA-N 281.340 3.609 30 50 CHEA Cc1nn(C(C)C)cc1CN[C@@H](CCC#N)c1ccccc1 280965525 ADQVKDGHUOCYRE-SFHVURJKSA-N 296.418 3.907 30 50 CHEA CC[C@@](C)(C#N)SC(=S)n1nc(C)c(Cl)c1C 526058679 ZQXRXQYJDCRRGA-NSHDSACASA-N 287.841 3.712 30 50 CHEA CCOC(=O)C/C(=N/c1c(Cl)cccc1Cl)OC 102313759 UEBJVXHPZRTUME-GDNBJRDFSA-N 290.146 3.623 30 50 CHEA Cc1cccc(C(=O)[C@H](C)B2OC(C)(C)C(C)(C)O2)c1 170007774 FKERTYRYCJDBNZ-LBPRGKRZSA-N 274.169 3.660 30 50 CHEA CC(C)(C)Sc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 205043558 LOAPXNKARMOWAX-UHFFFAOYSA-N 292.253 3.876 30 50 CHEA C#CCn1c([C@@H](C)Oc2ccccc2)nc2ccccc21 4810025 HORNBXGOVSGCJM-CQSZACIVSA-N 276.339 3.810 30 50 CHEA CSc1ccc(CN(CC#N)C2CCCC2)s1 225514304 OLSKKKISEFNCFD-UHFFFAOYSA-N 266.435 3.738 30 50 CHEA N#Cc1ccc(Nc2ccnc3ccc(F)cc23)cc1 32607199 BPGHAUIMNRTPQN-UHFFFAOYSA-N 263.275 3.989 30 50 CHEA N#Cc1nccnc1Oc1cc(C(F)(F)F)ccc1Cl 253392834 GRKYIRASFGLKBH-UHFFFAOYSA-N 299.639 3.813 30 50 CHEA N#C[C@H]1CCCN(Cc2cccc(Cl)c2Cl)C1 97546678 KSVLNQGXTAJSJL-SNVBAGLBSA-N 269.175 3.729 30 50 CHEA C[C@]1(Nc2snc(Cl)c2C#N)CCC(F)(F)C1 2325767397 FGMUMAHWQFZIGW-VIFPVBQESA-N 277.727 3.658 30 50 CHEA Cc1c(Cl)cccc1/N=C/c1ccc([N+](=O)[O-])o1 46000 IABHZZJOOHSJTL-VGOFMYFVSA-N 264.668 3.900 30 50 CHEA COc1ccc(/C=C/C=C2\N=C(SC)SC2=O)cc1 13111188 IZNIBNSPGVTNFK-UBXZVMTISA-N 291.397 3.585 30 50 CHEA C=CCC[C@@H](C)N1CCO[C@@H](c2ccc(F)cc2)C1 222120042 CVRTUNUJTGQQRP-CZUORRHYSA-N 263.356 3.554 30 50 CHEA C=CCC[C@H](C)Nc1cccc(-c2nnc(C)o2)c1 195561792 XTSZJDSVGFGWAF-NSHDSACASA-N 257.337 3.812 30 50 CHEA C[C@@H]1c2ccccc2CCN1c1ccc(Cl)c(C#N)n1 301602159 WAXZCIDFLZIORI-LLVKDONJSA-N 283.762 3.730 30 50 CHEA Cc1cc(-c2ccc(C(C)(C)C#N)cc2)nc(C)c1C(=O)O 2356155011 TZBWEXXEGAFCCV-UHFFFAOYSA-N 294.354 3.865 30 50 CHEA O=C1CCCC2=C1[C@H](c1ccco1)Nc1ccccc1N2 106553 PUVIFCAWBISIJN-KRWDZBQOSA-N 280.327 3.865 30 50 CHEA Cc1cc(C)c(C(=O)C[n+]2ccc3ccccc3c2)c(C)c1 1668729 HOQQFQCMHYZDHP-UHFFFAOYSA-N 290.386 3.935 30 50 CHEA Cc1[nH]c2ccccc2c1C(=O)/C=C/c1cccnc1 4007024 KAXQTHWJCHIZSB-CMDGGOBGSA-N 262.312 3.767 30 50 CHEA CCCCc1cccc[n+]1CC(=O)c1ccc(C)cc1C 5591186 QDZBXBYEZTYBGI-UHFFFAOYSA-N 282.407 3.816 30 50 CHEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)c1 5981742 XTDMHASTSPNCIG-GZTJUZNOSA-N 294.383 3.798 30 50 CHEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NCc1ccc(C)cc1)C2 100282594 BWIXZYFPKIIKRA-QFBILLFUSA-N 283.415 3.994 30 50 CHEA C=CCn1c(O)c2c3c(sc2nc1=S)C[C@@H](C)CC3 238937471 VSKACNLYNLLUHR-QMMMGPOBSA-N 292.429 3.844 30 50 CHEA CC(C)(C#N)c1ccc(-c2cccc(OCC(=O)O)c2)cc1 534631069 XRIMAAHXUFSKIS-UHFFFAOYSA-N 295.338 3.618 30 50 CHEA Cc1nn(Cc2cccc3ccccc23)c(Cl)c1/C=N/O 2325709119 XQPHSXSGZBMHQA-GIJQJNRQSA-N 299.761 3.855 30 50 CHEA Cc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1cccs1 4982236 HFHFVUJGPNIMKQ-VOTSOKGWSA-N 288.328 3.773 30 50 CHEA O=C(/C=C/Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccco1 4997338 BZIVQDOGNRWCEG-AATRIKPKSA-N 292.678 3.650 30 50 CHEA CC1=C[C@H]2C=C[C@@H](C1=O)[C@]13[C@H]4CC[C@@H](C4)[C@@H]1C=C[C@@H]23 257356138 GDGXTZGBDIGCCT-YPERQGHKSA-N 252.357 3.536 30 50 CHEA C/C(=N\c1cc(C)ccc1O)c1nc2ccccc2[nH]1 2325809669 VYPVUXCXUKXWMG-GZTJUZNOSA-N 265.316 3.718 30 50 CHEA C[C@]1(c2ccccc2)OC(=O)[C@@H](C#N)C12CCCCC2 289525 IBWRSXPLRFQYDT-GDBMZVCRSA-N 269.344 3.549 30 50 CHEA O=C(/C=C\c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 4582561 YMQIOFDMELMTTG-KMKOMSMNSA-N 271.247 3.630 30 50 CHEA C=CCOc1ccc(C(=O)NCCCc2ccccc2)cc1 4841196 KPWIUOKJTYZFQX-UHFFFAOYSA-N 295.382 3.614 30 50 CHEA CC1(C)CC(=O)C=C(Nc2cccc3cccnc23)C1 5190446 DGKANFBLVWJQKX-UHFFFAOYSA-N 266.344 3.920 30 50 CHEA C=CCNc1nc(Nc2ccc(O)cc2)nc2ccccc12 41150574 WDOYAYYXWMOGFU-UHFFFAOYSA-N 292.342 3.677 30 50 CHEA N#C[C@@H]1C(=S)N=C(c2cccs2)C=C1C(F)(F)F 101443099 JCYGVBUIQRLCIW-LURJTMIESA-N 286.303 3.507 30 50 CHEA C[Si](C)(C)C#Cc1ccc(Br)cc1 169744563 RNMSGCJGNJYDNS-UHFFFAOYSA-N 253.215 3.678 30 50 CHEA N#Cc1c(-c2ccccc2)cc(CC2CCCC2)nc1N 952992748 AJGWYGJQUMRHDS-UHFFFAOYSA-N 277.371 3.935 30 50 CHEA Cc1ccc(SCC(=O)Nc2ccccc2C#N)cc1 39190 SMNJVHXYQJGNKS-UHFFFAOYSA-N 282.368 3.598 30 50 CHEA c1ccc(-c2csc(N/N=C3\CCCCCN3)n2)cc1 245715 AOVWQNHSUJIFQB-UHFFFAOYSA-N 286.404 3.699 30 50 CHEA O=[N+]([O-])c1ccc(NN=C2CCCCCC2)c([N+](=O)[O-])c1 4410867 XRCNVUBUAKTTPI-UHFFFAOYSA-N 292.295 3.625 30 50 CHEA C=C(C)[C@@H]1CCC(C)=C1CC(C)(C)/C=N\n1cnnc1 32609497 XBWMSYWCFJNHTQ-GPMKDSKKSA-N 272.396 3.831 30 50 CHEA C=C(C)CCN(C)Cc1ccc(OC(F)F)cc1 170599645 NFKQFUGDJCGRBX-UHFFFAOYSA-N 255.308 3.686 30 50 CHEA C[C@@H](CC(=O)NC1(C#N)CCCC1)c1c[nH]c2ccccc12 170615741 LRAFHMZSWQYPEI-ZDUSSCGKSA-N 295.386 3.614 30 50 CHEA CC1(C)CC(=O)C(=CNc2ccc(Cl)cc2)C(=O)C1 260240 BJLPOPUHHSFHDD-UHFFFAOYSA-N 277.751 3.594 30 50 CHEA COCCN(Cc1ccc(C)cc1)Cc1ccc(C#N)cc1 55392914 KDTKQIZMAYDMFT-UHFFFAOYSA-N 294.398 3.515 30 50 CHEA CCCc1n[nH]c2c1/C(=N\O)C[C@H](C[C@H](C)SCC)C2 104423913 BUXDUGLGKALBHG-ZOTSVIKBSA-N 295.452 3.635 30 50 CHEA CC[C@](C)(C#N)c1nnc(-c2cc(-c3ccccc3)on2)o1 1327846180 ITIWKNPOIUCLOB-MRXNPFEDSA-N 294.314 3.583 30 50 CHEA Cc1cccc2c(N[C@H](C)c3ccc(C#N)cc3)ncnc12 170673422 KUZCTPMLFHXKFE-CYBMUJFWSA-N 288.354 3.983 30 50 CHEA N#CCc1ccc(C(F)(F)F)cc1C(F)(F)F 2584339 BJEJFFSIEUOCNS-UHFFFAOYSA-N 253.145 3.790 30 50 CHEA O=C1C=C(Nc2ccc(C(F)(F)F)cc2)CCC1 4235206 KNRVWVGPQLDFBX-UHFFFAOYSA-N 255.239 3.754 30 50 CHEA biogenic N#Cc1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl 4905589 GUWIHBYWJHFQNK-UHFFFAOYSA-N 287.706 3.732 30 50 CHEA OC[C@H](/N=C(/c1ccccc1)C(F)(F)F)c1ccccc1 5604333 NNULSLZUCWLDJK-HGVMIPIXSA-N 293.288 3.772 30 50 CHEA N#Cc1cnc(N[C@@H]2C[C@H]2Cc2ccccc2)c(Cl)c1 462871563 AHMFHUNJPPUFJY-UKRRQHHQSA-N 283.762 3.650 30 50 CHEA O=C1/C(=C\c2ccccc2)Oc2ccc(Cl)cc21 1633599 CPBANXAQQGJCHB-RIYZIHGNSA-N 256.688 3.956 30 50 CHEA C=CCn1c([C@H](C)Oc2ccc(C)c(C)c2)n[nH]c1=S 2526665 SNSGXEXHULQKRB-LBPRGKRZSA-N 289.404 3.884 30 50 CHEA in-vitro C=CCOc1ccccc1CNc1cccc(C(=O)O)c1 2861952 YXRJAXQNYIZXAH-UHFFFAOYSA-N 283.327 3.562 30 50 CHEA C=C1N(c2cccc(C(F)(F)F)c2)C(=O)OC1(C)C 4393417 XMDXUVKAVZYBCX-UHFFFAOYSA-N 271.238 3.954 30 50 CHEA CC1(C)OB(c2ccccc2Cc2ccccc2)OC1(C)C 306215248 ZAOSQONQDFXLBF-UHFFFAOYSA-N 294.203 3.577 30 50 CHEA CC#CC(=O)N1CC[C@@H](C)[C@@H]1c1ccc(C(F)(F)F)cc1 330032671 QKHCDFCTYXWUJH-IAQYHMDHSA-N 295.304 3.638 30 50 CHEA CC1(C)OB(C23CC(C(F)(F)F)(C2)C3)OC1(C)C 407985827 MPDFIVMYKPINPF-UHFFFAOYSA-N 262.080 3.565 30 50 CHEA C=CCc1ccc(OCCCN[C@@H](C)CC)c(OC)c1 2824779 FCVBOUBURFATLL-AWEZNQCLSA-N 277.408 3.581 30 50 CHEA CCCCCCCC(=O)NCc1ccc(OC)c(OC)c1 100661805 PDNJQJUFMCECTJ-UHFFFAOYSA-N 293.407 3.681 30 50 CHEA C=CCn1ncc(CN(C2CCCC2)[C@@H](C)CC)c1C 63884775 AOCYDYOGVUQZID-AWEZNQCLSA-N 275.440 3.921 30 50 CHEA C=CCCC(=O)N1CCC[C@@H](CCc2ccccc2F)C1 65376573 BBSMXZFOGISMON-HNNXBMFYSA-N 289.394 3.963 30 50 CHEA CC(C)(C#N)c1nnc(-c2cccc3ccccc23)o1 1345887959 CLZKFMAWWYLPGU-UHFFFAOYSA-N 263.300 3.691 30 50 CHEA CC1(C)OB(/C=C/c2cc(F)cc(F)c2)OC1(C)C 169904161 LKRHAXIALBYDDQ-AATRIKPKSA-N 266.096 3.609 30 50 CHEA in-vitro CC(C)COc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 4842135 GMMXPQORRHQHIQ-UHFFFAOYSA-N 294.354 3.845 30 50 CHEA N#CCc1ccc(OC(F)F)c(Cl)c1Cl 263623073 DLFOHPZCCKIJCA-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA O=C(Nc1ccc(Cl)cc1)O/N=C/c1ccccc1 289220 UPBDWXPWRBCPAA-MHWRWJLKSA-N 274.707 3.923 30 50 CHEA N#CCSc1nnc(-c2cccs2)n1-c1ccccc1 2671168 DCNQPCLGPPAQHL-UHFFFAOYSA-N 298.396 3.611 30 50 CHEA CC1(C)OB(c2ccc(-c3ccccc3)c(F)c2)OC1(C)C 169806931 OGXPMMGBQKEWBI-UHFFFAOYSA-N 298.166 3.792 30 50 CHEA in-vitro Cc1ccc2c(c1)CC[C@H](C(O)=Nc1onc(C)c1C)O2 330054013 RHKMKQHFMVJXBX-CQSZACIVSA-N 286.331 3.582 30 50 CHEA C=C(C)C[C@@H](C)C(=O)N1CCC(c2ccc(F)cn2)CC1 606446191 WQAHHNHZTXYPDO-CYBMUJFWSA-N 290.382 3.529 30 50 CHEA C=CCOc1ccc(Cl)cc1CNCc1cccnc1 2866151 KCWWRYATKRRNEI-UHFFFAOYSA-N 288.778 3.590 30 50 CHEA O=C1C[C@@H](c2ccco2)CC2=C1C=Nc1ccccc1N2 6498654 WEOQQHOOSDUXHE-NSHDSACASA-N 278.311 3.808 30 50 CHEA Cc1nc(C(C)C)sc1N=C(O)OC(C)(C)C 328579491 LEUNTNPFIRNORZ-UHFFFAOYSA-N 256.371 3.936 30 50 CHEA C=C[C@@]12[C@H]3[C@H]4[C@@H]5[C@H]6[C@@H]7[C@@H]8C[C@H]([C@@H]9[C@@H]8[C@H]6[C@H]4[C@@H]91)[C@@H]2[C@@H]1C[C@H]7[C@H]5[C@@H]13 257356113 FVZSEHVQUPMZEU-ROORSSNLSA-N 288.434 3.550 30 50 CHEA O=C(c1c(F)ccc(C(F)(F)F)c1F)C(F)(F)F 725325874 FLXLNFWQAHCKCZ-UHFFFAOYSA-N 278.098 3.729 30 50 CHEA CC1=CC2=C(O[C@H]1N(C)C)c1cccc3cccc(c13)C2=O 19883037 IIJYHLHWHGZFRM-LJQANCHMSA-N 291.350 3.611 30 50 CHEA biogenic Cc1cc(C=O)c(C)n1-c1sc2c(c1C#N)CCCC2 258603 DHPZPLNTUVUGSR-UHFFFAOYSA-N 284.384 3.719 30 50 CHEA CSC1=N/C(=C\c2ccc(SC)cc2)C(=O)S1 469550 PUZKHRXWZRZLGS-YFHOEESVSA-N 281.427 3.742 30 50 CHEA N#Cc1ccc(OCc2ccccc2)c(Br)c1 11861895 QQOOGFABDFSRFK-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA S=c1[nH]ncn1/N=C/c1cccc(Oc2ccccc2)c1 13111911 FZLOFGGQWPILIQ-LICLKQGHSA-N 296.355 3.615 30 50 CHEA Cc1cc(/N=C/c2cc(Cl)cc(Cl)c2O)no1 98637 XCUJGLTVYMOHQD-LHHJGKSTSA-N 271.103 3.746 30 50 CHEA C=CCSc1nc(-c2cccs2)ccc1C#N 2176797 KAEBOULOQMGRES-UHFFFAOYSA-N 258.371 3.960 30 50 CHEA CN(C)[C@@H]1OC2=C(C=C1c1ccccc1)C(=O)CC(C)(C)C2 19336502 PIGCSZUMSPFHSC-GOSISDBHSA-N 297.398 3.631 30 50 CHEA Oc1ccc(O)c([S+]2CCC(c3ccccc3)CC2)c1 22590636 BUTIRTFIZUCTAM-UHFFFAOYSA-O 287.404 3.653 30 50 CHEA O=C1C=CN(C(=O)Oc2ccccc2)[C@H](c2ccccc2)C1 38295683 DWAGSDOFLIDBFX-KRWDZBQOSA-N 293.322 3.715 30 50 CHEA N#Cc1cccc(Oc2cc(C(=O)O)c3ccccc3n2)c1 64037981 OUVKVNDBPGXOIM-UHFFFAOYSA-N 290.278 3.597 30 50 CHEA CN(C)/C=C/C(=O)c1ccc(Oc2ccc(F)cc2)cc1 95100075 AENNHUHISIWUAQ-VAWYXSNFSA-N 285.318 3.876 30 50 CHEA N#Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@H](c1ccccc1)N2 104291475 OJBHROLRSPCVNR-JCGIZDLHSA-N 276.339 3.803 30 50 CHEA C=C/C(O)=N/[C@@H](C)c1ccc(N=C(O)c2ccncc2)cc1 328598719 NXKLVWWVOHDWTG-LBPRGKRZSA-N 295.342 3.921 30 50 CHEA N#CCC(=O)N1CCC[C@@H]1c1cccc(Cl)c1Cl 368416732 MLBCUWZBLMUZMC-LLVKDONJSA-N 283.158 3.571 30 50 CHEA C[C@@H](C(=O)c1ccccc1)[n+]1cccc2ccccc21 3132799 UZFCIWXGKWGKRK-AWEZNQCLSA-N 262.332 3.571 30 50 CHEA C=CCNCCOc1ccc(Br)cc1C(C)C 4842337 LRXGAYVMFQLLAO-UHFFFAOYSA-N 298.224 3.727 30 50 CHEA N#Cc1c2c(c(=S)n(-c3ccccc3)c1N)CCCC2 6549178 JUPIDLYUQINAID-UHFFFAOYSA-N 281.384 3.539 30 50 CHEA C=C(C)COc1cccc(C(=O)Nc2ccccc2O)c1 10372908 NMFHHONPMWWJPK-UHFFFAOYSA-N 283.327 3.599 30 50 CHEA CC1(C)OB(/C=C/c2ccc(F)cc2F)OC1(C)C 169746446 BMZXZTQQERUFEM-BQYQJAHWSA-N 266.096 3.609 30 50 CHEA in-vitro O=Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1F 1775955510 AKFJJGAKMALZDQ-UHFFFAOYSA-N 292.125 3.928 30 50 CHEA CN(C)/C=C1\C(=O)c2c(F)cccc2[C@H]1c1ccccc1 1396650 KNDUVQUJNYWREQ-SYCZXOQXSA-N 281.330 3.599 30 50 CHEA N#Cc1ccccc1/N=N/Nc1cccc([N+](=O)[O-])c1 16921635 KHEXCBDPEVFPGF-UHFFFAOYSA-N 267.248 3.577 30 50 CHEA O/N=C/c1ccc(OCc2ccccc2)c(Cl)c1 100482847 DZNFKQMOUAEDRF-CXUHLZMHSA-N 261.708 3.727 30 50 CHEA C=C(C)[C@H](NC(=O)CC(F)(F)F)c1ccc(F)c(F)c1 186054633 JGOJMMYXKGENKE-LBPRGKRZSA-N 293.235 3.651 30 50 CHEA C=CCc1cccc(C)c1OCCCN1CCCC1 3001936 BTZGJWJZWXYPQD-UHFFFAOYSA-N 259.393 3.588 30 50 CHEA Cc1ccc(C)c(N/C(=N/N)c2ccc3ccccc3n2)c1 6795431 MWMNPDULLBQFEQ-UHFFFAOYSA-N 290.370 3.584 30 50 CHEA N#Cc1ccc(OCc2ccccc2)cc1Br 217045942 SNCBUORSKHSVRW-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA CCC[C@@H]1/C(=N\O)C[C@H](c2ccco2)N[C@H]1c1ccco1 137587909 JMOPJIQNJJMZHQ-XRUBQZRRSA-N 288.347 3.895 30 50 CHEA N#CCc1cc(Cl)c(Cl)c(OC(F)F)c1 263624978 VSTKMMUHMWNANT-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA N#Cc1ccc(NC(=O)c2csc3c2CCCC3)cc1 140500 KVNGGMXVKKBUHI-UHFFFAOYSA-N 282.368 3.751 30 50 CHEA COC(=O)c1ccc(N/C=C\C(=O)c2ccc(C)cc2)cc1 4707099 DMXDXAKGPUCXRK-QXMHVHEDSA-N 295.338 3.590 30 50 CHEA CCCCCCCCOC(=O)c1ccccc1O 1651839 WCJLCOAEJIHPCW-UHFFFAOYSA-N 250.338 3.910 30 50 CHEA C[C@@H]1C[C@@H](Nc2cc(C#N)ccc2C(F)(F)F)CCO1 274761538 RQXLDPQGDLAXLE-KOLCDFICSA-N 284.281 3.556 30 50 CHEA C=CCN(CC=C)C(=O)c1oc2ccc(C)cc2c1C 12432043 CNCOUFONZMKFDM-UHFFFAOYSA-N 269.344 3.864 30 50 CHEA Cc1ccc(C2=NOC(=O)/C2=C\C=C\c2ccccc2)cc1 12730114 OCPXVDAZLOMXLU-WIXUPIFPSA-N 289.334 3.896 30 50 CHEA O=Cc1cccc(F)c1OC(C(F)(F)F)C(F)(F)F 169725237 LGWMZNAXKVYFBS-UHFFFAOYSA-N 290.134 3.510 30 50 CHEA C[C@@H]1c2ccccc2CCN1c1ncc(C#N)cc1Cl 361608283 FPBDGCRNXDEVLL-LLVKDONJSA-N 283.762 3.730 30 50 CHEA C=CCOc1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1 4842260 KOLYTHRKLJTCQW-UHFFFAOYSA-N 295.338 3.706 30 50 CHEA CC1(C)OB(c2cccc(C3CCCC3)c2)OC1(C)C 307291097 JFPBIWOLFRJEQC-UHFFFAOYSA-N 272.197 3.643 30 50 CHEA CC(C)(C)CCN1CCCN(c2ccccc2C#N)CC1 252571302 XSDSFILJOCELTI-UHFFFAOYSA-N 285.435 3.507 30 50 CHEA O=C1C=C(Nc2cccc(C(F)(F)F)c2)CCC1 4235208 BUOMXIHBKTWMPR-UHFFFAOYSA-N 255.239 3.754 30 50 CHEA biogenic C[C@@H]1c2ccccc2CCN1c1cccc(F)c1C#N 301484598 GTSSCFIRFHSUTD-GFCCVEGCSA-N 266.319 3.821 30 50 CHEA N#CC1(N(C(=O)c2cc(Cl)ccc2F)C2CC2)CCC1 170610472 ZQGZXMSQHRIKDY-UHFFFAOYSA-N 292.741 3.530 30 50 CHEA Nc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1 16989692 NWJROPBGEICIOP-JXMROGBWSA-N 257.720 3.818 30 50 CHEA C=CCOc1cccc(CNc2cccc(C(=O)O)c2)c1 2860863 VNJJEXTXMATMPQ-UHFFFAOYSA-N 283.327 3.562 30 50 CHEA CCCCc1nc(Cl)c(C#N)c2c1COC(C)(C)C2 4610659 NFTMMHCVWRAGPT-UHFFFAOYSA-N 278.783 3.801 30 50 CHEA CC1(C)OB(CC(=O)c2cccc(Cl)c2)OC1(C)C 170008151 JCKVSXAYXBHTNC-UHFFFAOYSA-N 280.560 3.615 30 50 CHEA C=CCC(O)(CC=C)[C@H](C)NCC(CC)(CC)CCC#N 32576427 BUVZXNBSKFNICW-INIZCTEOSA-N 292.467 3.958 30 50 CHEA CCn1cc(CN2CC[C@H](c3ccc(F)cc3)C2)cc1C#N 826773303 IBAMRSXAISPPOY-INIZCTEOSA-N 297.377 3.508 30 50 CHEA CC[C@@H]1/C(=N\O)C[C@H](c2ccco2)N[C@@H]1c1ccco1 18024175 RJPIWROLZXALRW-CWPFMVKGSA-N 274.320 3.505 30 50 CHEA CCCSCc1ccccc1B1OC(C)(C)C(C)(C)O1 169935502 KXVDGMAACJBLTB-UHFFFAOYSA-N 292.253 3.629 30 50 CHEA CCOc1ccc(N/C=C/C(=O)c2ccccc2)cc1 433598 RWQZECLPWSYUBJ-OUKQBFOZSA-N 267.328 3.894 30 50 CHEA C=CCN1C(=O)/C(=C\c2ccc(C)cc2C)SC1=S 1188464 DEJCDVMUBNMBHC-UKTHLTGXSA-N 289.425 3.691 30 50 CHEA C=CCc1cc(C)ccc1OCCCCn1ccnc1 16193141 JDSHJGVFOVOWRM-UHFFFAOYSA-N 270.376 3.779 30 50 CHEA Cc1ccccc1-c1nc(C#N)c(NC2CCCC2)o1 1775975734 FJTHZWYOFUUFJR-UHFFFAOYSA-N 267.332 3.876 30 50 CHEA N#C[C@H](c1c[nH]c2ccccc12)N1CCCCCC1 19772678 URYIMUUOQGIFBH-MRXNPFEDSA-N 253.349 3.609 30 50 CHEA CCCCCCCCn1nnnc1NCc1ccccc1 2518826 NNZNPIBYTUYFAB-UHFFFAOYSA-N 287.411 3.646 30 50 CHEA C=CCOc1cccc(NC(=O)Nc2ccccc2)c1 6703541 HKEDLHZGXVFFIL-UHFFFAOYSA-N 268.316 3.895 30 50 CHEA CCOP(=O)(Cc1c(C)cc(C#N)cc1C)OCC 1776004722 ZAPKXTIIZFPMNK-UHFFFAOYSA-N 281.292 3.941 30 50 CHEA C/C(=N/N=C(/N)SCc1ccccc1)C(C)(C)C 13154485 WUUQPEQWWIDBNG-WJDWOHSUSA-N 263.410 3.657 30 50 CHEA O=C(/C=C\c1cccs1)c1cccc([N+](=O)[O-])c1 4567008 AXGFLBXACOBKOU-SREVYHEPSA-N 259.286 3.552 30 50 CHEA N#Cc1c(SCc2ccccc2)nc2sccn12 1400667 YBSHODVVRCYYGV-UHFFFAOYSA-N 271.370 3.560 30 50 CHEA O=C1c2ccccc2CSC[C@]12O[C@@H]2c1cccs1 4085363 KPNUVJYTDMMWSA-CABCVRRESA-N 288.393 3.688 30 50 CHEA CC1=C[C@H]2C=C[C@@H](C1=O)[C@]13[C@H]4CC[C@@H](C4)[C@H]1C=C[C@H]23 257356136 GDGXTZGBDIGCCT-MTYWFVNZSA-N 252.357 3.536 30 50 CHEA N#Cc1ccc(-c2cn3ccc(Br)cc3n2)cc1 259972920 IQKVWPWKOVXQRF-UHFFFAOYSA-N 298.143 3.635 30 50 CHEA C#CCOc1ccc(C(=O)Nc2ccc(CC)cc2)cc1 6747365 QPKFFQGKJXBRGD-UHFFFAOYSA-N 279.339 3.513 30 50 CHEA C=C(C)C[C@@H](C)C(=O)N1CCOc2ccccc2[C@@H]1C 585113960 OZAACUUZXCABLF-KGLIPLIRSA-N 273.376 3.571 30 50 CHEA C=C(C)CCN1CCC(c2ncc(C(F)(F)F)[nH]2)CC1 352007432 XPALFAWOPMUVER-UHFFFAOYSA-N 287.329 3.574 30 50 CHEA CCCCCCCC[P@](=O)(O)c1ccccc1 2493678 OSZRNXHZKQPTFA-UHFFFAOYSA-N 254.310 3.943 30 50 CHEA CCO[C@@H](C)c1ccc(-c2ccc(C#N)nc2)cc1 67726517 BRBZLNRPALUSHN-LBPRGKRZSA-N 252.317 3.718 30 50 CHEA N#Cc1cc([N+](=O)[O-])ccc1/C=C/c1cccs1 2166175 JKEMCKRTRVBUCJ-GQCTYLIASA-N 256.286 3.698 30 50 CHEA CCC/N=C(/S)Nc1ccc(Br)cc1 13482575 COAZFKKBVSGNML-UHFFFAOYSA-N 273.199 3.557 30 50 CHEA Cc1ccc(C(=O)/C=C2\Nc3ccccc3N=C2O)cc1 12447535 JMESLTJTWQGOBD-GDNBJRDFSA-N 278.311 3.775 30 50 CHEA O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cl)cc2)c1 61237 SJWJEXXYMFEKIG-OVCLIPMQSA-N 276.679 3.704 30 50 CHEA C=CC[C@@H](c1ccco1)N(C(C)=O)c1ccccc1 209294 NITWPDZQLDFHOR-HNNXBMFYSA-N 255.317 3.950 30 50 CHEA C=CCN(CC=C)CCCCOc1ccccc1OC 3460443 PZSGYBDUGHYAMB-UHFFFAOYSA-N 275.392 3.528 30 50 CHEA CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(C)cc2)c1 4649214 HOVVXKGAGABDLF-ZHACJKMWSA-N 279.339 3.850 30 50 CHEA C=CCOc1ccc(NC(=O)c2ccc(OC)cc2)cc1 6702552 MZKKVNBOPZHMQB-UHFFFAOYSA-N 283.327 3.512 30 50 CHEA CC(C)(C)C(=O)/C=C(/O)C(F)(F)C(F)(F)C(F)(F)F 208400313 DCPYXGMLIRLWSP-GQCTYLIASA-N 296.182 3.876 30 50 CHEA N#Cc1ccc(Br)cc1OCCC(F)(F)F 123513729 FFRYSMFNCXKWRF-UHFFFAOYSA-N 294.070 3.652 30 50 CHEA N#CCc1c(OC(F)F)ccc(Cl)c1Cl 263624176 OCGXRSLOMKTBQP-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA Cc1cnc([C@H](C)/N=C(/O)c2cc[nH]c2C(C)C)o1 330596083 CQCZUNDATPDXJO-JTQLQIEISA-N 261.325 3.500 30 50 CHEA C=CCC(O)(CC=C)[C@@H](C)Nc1nnc(C)c2ccccc12 1529102151 YLVUJNYNXFSBOZ-CQSZACIVSA-N 297.402 3.622 30 50 CHEA C#CCCC1(CCC(=O)N2C[C@H]3CCCCCC[C@@H]32)N=N1 1616001543 MCPDFLRJSURSDH-CABCVRRESA-N 287.407 3.523 30 50 CHEA C=CCN(Cc1ccsc1)C(=O)[C@H]1C[C@H]1CCC 1616095430 LDNYLTGFALSVEH-KGLIPLIRSA-N 263.406 3.699 30 50 CHEA O=C1CCCC/C1=C/Nc1ccc(F)c(Cl)c1 2831119 VCRPZGLNSUVRKZ-HJWRWDBZSA-N 253.704 3.918 30 50 CHEA O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(F)cc1 4867077 CZCSLZYIOLVCDV-GXDHUFHOSA-N 298.342 3.717 30 50 CHEA C=CCCC[C@@H](C)N1CCc2ccc(O)cc2CC1 678716874 AIRJHQOMISBUGB-CQSZACIVSA-N 259.393 3.538 30 50 CHEA COc1ccc(C(=O)/C=C/C=C(Cl)Cl)cc1 294824 PIEVAXRKLVXHQE-NSCUHMNNSA-N 257.116 3.753 30 50 CHEA CC1(C)OB(C2=C[C@H]3Nc4ccccc4[C@H]3C=C2)OC1(C)C 196303812 UBQPHWGKMRPRFB-GDBMZVCRSA-N 295.191 3.692 30 50 CHEA N#CCC[C@H](C#N)CN1CCC[C@H]1c1ccc(Cl)cc1 241383134 MSTOYVNTAJYNRW-CJNGLKHVSA-N 287.794 3.920 30 50 CHEA CC(C)(/C(O)=N/CC#Cc1ccccc1)c1ccc(O)cc1 328594486 NSGVAZZWKPNXGJ-UHFFFAOYSA-N 293.366 3.678 30 50 CHEA COc1ccc(OC)c(/C=C\C(=O)c2ccc(C)cc2)c1 4582558 DZKARJSKIIICLA-NTMALXAHSA-N 282.339 3.908 30 50 CHEA C=CCn1c(S)nnc1[C@H](C)Oc1cccc(C)c1C 8320916 KEZWXIDMLFPBLC-LBPRGKRZSA-N 289.404 3.510 30 50 CHEA in-vitro Cc1ccc(/N=C2\CCCC[C@@H]2[N+](=O)[O-])cc1Cl 43761390 OBOCZZWCJFVCIR-UESPBHMZSA-N 266.728 3.940 30 50 CHEA C=C(C)c1ncc(-c2ccccc2OC[C@H]2CCOC2)cn1 863972945 XJIMFWXVFKMPLN-AWEZNQCLSA-N 296.370 3.592 30 50 CHEA C=CCNC(=O)c1ccc(CSc2ccccc2)cc1 2958167 LZYDVWCUNFEGSB-UHFFFAOYSA-N 283.396 3.895 30 50 CHEA C=CCc1c(C)nc2cc(-c3ccc(Cl)cc3)nn2c1O 100574160 XOABZMAMALWZFB-UHFFFAOYSA-N 299.761 3.792 30 50 CHEA C=C1N(N(C)C)c2ccccc2[C@]1(C)c1ccccc1 71771456 NCQKSGYPURVUKW-SFHVURJKSA-N 264.372 3.803 30 50 CHEA N#CCC[C@H](C#N)CN1CCC[C@H](c2ccc(F)cc2)CC1 378500885 YKANLMUMBYJQEZ-CVEARBPZSA-N 299.393 3.839 30 50 CHEA CNc1cccc(-c2ccc(N)c(C#N)c2Cl)c1 1875355653 CVTAVTHRSCVYTE-UHFFFAOYSA-N 257.724 3.503 30 50 CHEA C#CC[C@@H](C)NC1CCN(c2ccc(C(C)(C)C)cc2)CC1 170042786 ZLQWZUUVXLMWFG-MRXNPFEDSA-N 298.474 3.954 30 50 CHEA C(=N/Nc1nc(-c2ccccc2)cs1)\c1cccnc1 5059040 NKKVRRKNFUAEDW-LICLKQGHSA-N 280.356 3.651 30 50 CHEA C=CCSC1=N/C(=C\c2ccc(C)s2)C(=O)S1 3001794 WHLHPKDERFKKQW-YFHOEESVSA-N 281.427 3.946 30 50 CHEA C/C(=N/OC(=O)/C=C/c1ccccc1)c1ccc(F)cc1 4725214 WIAUVMXWAVZQCD-DTLUPDQHSA-N 283.302 3.806 30 50 CHEA C=CCOc1ccccc1NC(=O)c1ccccc1F 9815812 KQWXXCKPFLMAKW-UHFFFAOYSA-N 271.291 3.643 30 50 CHEA Cc1nsc(N[C@H]2CCO[C@H](c3ccccc3)C2)c1C#N 329417048 ZJHLGYOGCARKKN-ZFWWWQNUSA-N 299.399 3.655 30 50 CHEA N#Cc1cccc(-c2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)c1 1775978863 WSCIHJBWMJWESJ-VRLRAXNCSA-N 290.370 3.665 30 50 CHEA Cc1cc(C)c(C(=O)OCc2ccc(C#N)cc2)c(C)c1 401995 NXDUPIFVVNARSB-UHFFFAOYSA-N 279.339 3.841 30 50 CHEA N#Cc1cccc(Oc2ccccc2CN2CCCCC2)n1 67965667 YGAZWJQPKPSMRI-UHFFFAOYSA-N 293.370 3.731 30 50 CHEA C=CC[C@]1(C(=O)O)CCCN(Cc2ccccc2Cl)C1 91595511 DHRDWIKGXZEUFR-INIZCTEOSA-N 293.794 3.583 30 50 CHEA CCn1c(-c2ccsc2)nc2cc(C#N)ccc21 86635795 XEDFCQXMPGEOPP-UHFFFAOYSA-N 253.330 3.656 30 50 CHEA Cc1ccc(N/C=C/C(=O)c2ccc(F)cc2)c(O)c1 463665 HCTSYAPWWOSPNR-CMDGGOBGSA-N 271.291 3.648 30 50 CHEA C=CCC(=O)N1CCC[C@@H](Nc2ccc(C(C)C)cc2)C1 11818510 LYPNWCDGEIVMQV-QGZVFWFLSA-N 286.419 3.789 30 50 CHEA CC(C)(C)C1=CC(Cl)=C(C(C)(C)C)C(=O)C1=O 2271465 SVAGJHVIBWWSLV-UHFFFAOYSA-N 254.757 3.650 30 50 CHEA CCOc1cc(C#N)ccc1OCc1cccc(F)c1 4825632 GMHVCQNBQWIOEJ-UHFFFAOYSA-N 271.291 3.675 30 50 CHEA COc1ccc(N/N=C2\C(C)=Nc3ccccc32)cc1 100473587 MPXRUBDUAMECCD-KNTRCKAVSA-N 265.316 3.617 30 50 CHEA CC(C)C(=O)C(=Cc1ccccc1)C(=O)Nc1ccccc1 1911531606 SMUFHBOCNIUNPT-UHFFFAOYSA-N 293.366 3.934 30 50 CHEA CC1(C)OB(c2ccc3oc4ccccc4c3c2)OC1(C)C 203651649 GDWJKTGSLLXSHE-UHFFFAOYSA-N 294.159 3.885 30 50 CHEA O/C(C[C@@H](c1ccccc1)c1ncc[nH]1)=N/C1CCCC1 328592644 RZTBFDQFYHKNNS-HNNXBMFYSA-N 283.375 3.831 30 50 CHEA Cc1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1 398539 FBTIGRFRGXFPNM-UHFFFAOYSA-N 251.289 3.511 30 50 CHEA COc1ccc(C(=O)/C=C(\C)Nc2ccc(O)cc2C)cc1 4917820 WXXNVCYWDYHLCB-ACCUITESSA-N 297.354 3.908 30 50 CHEA C=C(CC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 215980612 IBXYTPKOWMFSGP-UHFFFAOYSA-N 297.198 3.613 30 50 CHEA CC1(C)OB([C@@H]2CCc3ccccc3C2)OC1(C)C 197906915 OMHXKOBTZOWRPG-CQSZACIVSA-N 258.170 3.638 30 50 CHEA COc1ccc2c(Nc3ccc(C#N)cc3)ccnc2c1 54202377 LPOLONSTXDEBTJ-UHFFFAOYSA-N 275.311 3.859 30 50 CHEA C=CCc1c(Cl)ccnc1NC(=O)OC(C)(C)C 39961275 XUFVEJDQXVREQN-UHFFFAOYSA-N 268.744 3.811 30 50 CHEA in-vitro Sc1nnc(C2CCCCC2)n1/N=C/c1cccs1 2700083 NRQAYODBARNDDA-NTEUORMPSA-N 292.433 3.558 30 50 CHEA N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)nc1S 4889245 BLWMKCTXGSCBID-UHFFFAOYSA-N 270.401 3.710 30 50 CHEA C=C(C)Cn1c([C@@H](C)NC(=O)C(C)(C)C)nc2ccccc21 16902423 MHWCGYOOSSFIHE-CYBMUJFWSA-N 299.418 3.836 30 50 CHEA O=C1/C(=C/c2cccc(O)c2)Oc2c(Cl)cccc21 299738329 WHQYODFBYKDDFA-JYRVWZFOSA-N 272.687 3.662 30 50 CHEA O=C(Nc1ccccc1C#Cc1ccccc1)c1cccnc1 228090 RQEAJAOXUYEVJA-UHFFFAOYSA-N 298.345 3.734 30 50 CHEA O=C(/C=C/c1ccc(Br)o1)c1ccccc1 4755679 FKAVUSVUFAQHJR-SOFGYWHQSA-N 277.117 3.938 30 50 CHEA C=C[C@@H](C)C[C@@H](C)[C@@H]1O[C@H]1COCc1ccc(OC)cc1 71786763 VNGSBXQXXHDPJM-KNCCTNLNSA-N 290.403 3.828 30 50 CHEA C[C@@H](SCC[C@H]1CCCO1)c1cccc(C#N)c1 190067892 IBOXVNGXMGWMPK-IUODEOHRSA-N 261.390 3.922 30 50 CHEA CC[C@H]1CC[C@H](C(=O)Oc2ccc(C#N)c(F)c2)CC1 261300783 XKPXEPFCVKWEML-HAQNSBGRSA-N 275.323 3.819 30 50 CHEA in-vitro COc1ccc2cc(Br)ccc2c1CC#N 105383 GZBQPAVETVFEEX-UHFFFAOYSA-N 276.133 3.677 30 50 CHEA in-vitro C(=N/N=C(c1ccccc1)c1ccccc1)\c1ccncc1 437109 HVDDERZMYLAPGL-RCCKNPSSSA-N 285.350 3.953 30 50 CHEA C=CCN(CC=C)C(=O)C(C)(C)Oc1ccc(Cl)cc1 466684 VPNDNQXRYGKUHC-UHFFFAOYSA-N 293.794 3.698 30 50 CHEA C#C[C@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C 3881662 XJYIHLZPVJZAOI-YSVLISHTSA-N 256.345 3.717 30 50 CHEA biogenic C=CCOc1ccccc1OCCCN1CCCCC1 4868799 AEILMXQQUVXNGP-UHFFFAOYSA-N 275.392 3.506 30 50 CHEA O=[N+]([O-])c1ccc(/C=N/Nc2cccc3cccnc23)cc1 5945650 LTOSHEJAPUITAN-WOJGMQOQSA-N 292.298 3.589 30 50 CHEA N#Cc1ccc2nc(N3CCCC(F)(F)CC3)ccc2c1 599133238 GLYQDHFFDFIVSZ-UHFFFAOYSA-N 287.313 3.732 30 50 CHEA CCCCCCCCS(=O)(=O)Cc1ccccc1 2173064 RXNDCEOBMNWUKT-UHFFFAOYSA-N 268.422 3.962 30 50 CHEA Fc1ccccc1N/N=C/c1cccn1-c1nccs1 5898514 SIVZEYKNDIWSNQ-LICLKQGHSA-N 286.335 3.519 30 50 CHEA C=CCN(CC=C)C(=O)/C=C/c1ccccc1Cl 450161 FKLSOMWJDRLWPT-MDZDMXLPSA-N 261.752 3.554 30 50 CHEA CCOc1cc(C#N)c(Br)cc1OC(C)C 5953381 OYKDJPYSTKYZSE-UHFFFAOYSA-N 284.153 3.507 30 50 CHEA CC1(C)CC(=O)C2=C(C1)OC1=C(S2)C(=O)CC(C)(C)C1 22205533 QLGISVWMERQCGW-UHFFFAOYSA-N 292.400 3.951 30 50 CHEA CC[C@H](C)N(CC#Cc1ccccc1)Cc1cnn(CC)c1 55343921 YCMBKINSIPHVFZ-KRWDZBQOSA-N 295.430 3.555 30 50 CHEA Cc1ccsc1-c1cc(-c2ccc[nH]2)nc(N)c1C#N 71639104 GMUXMZMUUVZKRD-UHFFFAOYSA-N 280.356 3.568 30 50 CHEA C=C(C)Cn1c([C@@H](C)NC(=O)CCC)nc2ccccc21 2721389 WYNKJPHTOHPZSH-CYBMUJFWSA-N 285.391 3.590 30 50 CHEA Cc1ccc([C@@H](C#N)CC(=O)c2ccc(F)cc2)o1 4108776 FDDNCNRLXDQFSB-GFCCVEGCSA-N 257.264 3.607 30 50 CHEA CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 4011805 OCJRMZSSQYAGCZ-AWNIVKPZSA-N 282.339 3.990 30 50 CHEA COc1cccc(/C=C/C(=O)c2ccc(C)cc2)c1OC 5073087 KDHMKFRUTNFSMJ-VAWYXSNFSA-N 282.339 3.908 30 50 CHEA CCOc1ccccc1/C=C/C(=O)c1ccc(N)cc1 16991202 SRFSMZXSPNWGLF-FMIVXFBMSA-N 267.328 3.564 30 50 CHEA C=CCNCCCCOc1ccc(Br)cc1C 3002184 SZDOLPMWCLBLPB-UHFFFAOYSA-N 298.224 3.692 30 50 CHEA Cc1cc(C)c(C(=O)/C=C/c2ccccc2Cl)c(=O)[nH]1 3996191 RUIWMIOHQYLPEX-BQYQJAHWSA-N 287.746 3.541 30 50 CHEA C[N+](C)=C/C=C/C=C/C1=C2Sc3ccccc3N2CC1 223494226 IIVICQVIIULVNC-UHFFFAOYSA-N 283.420 3.669 30 50 CHEA CC1(C)OB(/C=C/c2cccc(Cl)c2)OC1(C)C 169904150 NZBKTAJNGYXYSQ-CMDGGOBGSA-N 264.561 3.985 30 50 CHEA in-vitro COc1ccc(/C=C2\CCc3cc(OC)ccc3C2=O)cc1 92280 KZEFPCJXJJHUOS-RVDMUPIBSA-N 294.350 3.916 30 50 CHEA biogenic N#Cc1cccc(OCc2cccc(Br)c2)c1 4828706 GEHCKVNGYJCLFP-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1 19732892 CEGUMGSHVKGAOL-UHFFFAOYSA-N 283.400 3.841 30 50 CHEA COC(=O)[C@@]12CCC(=O)C=C1C[C@]1(C)CCCC(C)=C1C2 71786180 NITOIPAZWOELSE-ZWKOTPCHSA-N 288.387 3.736 30 50 CHEA CC(C)[C@@H]1c2ccccc2CCN1c1ccc(C#N)cn1 594582911 ODGLGWZIOSFXAY-GOSISDBHSA-N 277.371 3.713 30 50 CHEA N#Cc1ccc(OC(=O)Nc2cccc(Cl)c2)cc1 398221 RTFAJNXNXWMWOZ-UHFFFAOYSA-N 272.691 3.823 30 50 CHEA CC1(C)CC(=O)C=C(NCCc2c[nH]c3ccccc23)C1 18105581 DOACMWMKBQGINY-UHFFFAOYSA-N 282.387 3.573 30 50 CHEA CCCc1nc(N)c(C#N)c(-c2ccccc2)c1CC 19525220 LWVBAQGEBLLMKM-UHFFFAOYSA-N 265.360 3.717 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccc(N3N=N3)cc2)cc1 25666454 RKJYOHXKHUNKNA-NYYWCZLTSA-N 279.299 3.694 30 50 CHEA C=CCNC(=O)c1ccccc1Sc1ccccc1C#N 3105256 HFYOOWXAMPOTOZ-UHFFFAOYSA-N 294.379 3.625 30 50 CHEA C=CCSC1=N/C(=C\c2ccc(OC)cc2)C(=O)S1 3003401 PGRBYYYHYSCFRB-XFXZXTDPSA-N 291.397 3.585 30 50 CHEA N#Cc1nc(-c2ccc(F)cc2)oc1NCc1ccco1 408752 VVEZPFJZURCJQR-UHFFFAOYSA-N 283.262 3.557 30 50 CHEA CCSc1sc(C(=O)c2ccccc2)c(N)c1C#N 546918 RRQKNPMWRIIYLI-UHFFFAOYSA-N 288.397 3.545 30 50 CHEA C=CCOc1cccc(NC(=O)c2ccc(F)cc2)c1 4840178 TXSWBGVAPHDQBQ-UHFFFAOYSA-N 271.291 3.643 30 50 CHEA OC1=NC(=N/c2ccc(F)cc2)/C(=C/c2ccncc2)S1 71284666 RIYLJVAMUKHPBR-LCYFTJDESA-N 299.330 3.953 30 50 CHEA CCCCCCCOC(=O)C[C@@H](CN)c1ccccc1 103016043 WVLJHGQLCHDBIA-INIZCTEOSA-N 277.408 3.633 30 50 CHEA N#Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@@H](c1cccc(O)c1)N2 222351106 UJAWKDAXAYUVLQ-ZTFGCOKTSA-N 292.338 3.508 30 50 CHEA CC[C@@H]1CN(C(=O)C[C@@H](C)C#N)CC[C@H]1c1ccccc1 253404786 RWNRWUWUFCPFFM-BFYDXBDKSA-N 284.403 3.578 30 50 CHEA C=CCc1c(Cl)nc(C)nc1NCc1ccccc1 406284 CJOZWYPAQFUNMT-UHFFFAOYSA-N 273.767 3.779 30 50 CHEA Cc1nccc(-c2ccc(Br)cc2)c1C#N 42384244 IGZDAZIQGARTNU-UHFFFAOYSA-N 273.133 3.691 30 50 CHEA C=CCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21 520103 GBNULVQDZYQSHG-UHFFFAOYSA-N 294.354 3.907 30 50 CHEA CC(C)/N=C(\c1ccccc1)C1C(=O)c2ccccc2C1=O 102296510 SDAWLZWFPMGYBB-LVZFUZTISA-N 291.350 3.580 30 50 CHEA CC(C)(C)OC(=O)N[C@@](C)(CS)Cc1ccccc1F 685950463 QTNQQHHRDNAHDK-OAHLLOKOSA-N 299.411 3.581 30 50 CHEA CC(C)n1cc(C(=O)/C=C/c2ccc(C(F)(F)F)[nH]2)cn1 585083008 YMAWBEIPKMMVQW-HWKANZROSA-N 297.280 3.707 30 50 CHEA Cc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)c(C)c1 43612 LTIZGAYJGLHGLG-LFIBNONCSA-N 277.323 3.648 30 50 CHEA Cc1cccc(NC(=S)N/N=C/c2sccc2C)c1 256941 RXWBIPWLSLXZNC-OQLLNIDSSA-N 289.429 3.685 30 50 CHEA O=C(/C=C/c1ccco1)c1cc(Br)ccc1O 4349934 FHDMEGWONAAPEK-GQCTYLIASA-N 293.116 3.644 30 50 CHEA C=CCOc1cccc(NC(=O)c2ccc(C)cc2)c1 6703336 FMIJMRQEJQJVMS-UHFFFAOYSA-N 267.328 3.812 30 50 CHEA C=CCN(CC=C)CCOc1ccc(OC(C)C)cc1 20272365 FOEXZMQYVVORFD-UHFFFAOYSA-N 275.392 3.527 30 50 CHEA C=CCC[C@@H](Nc1cn[nH]c(=O)c1Cl)c1ccccc1 154570480 XTJFNLSQMBHSDN-GFCCVEGCSA-N 289.766 3.543 30 50 CHEA N#Cc1c(Cl)cc(C(F)(F)F)cc1Br 148293867 FXQOFAHPEMXUOB-UHFFFAOYSA-N 284.462 3.993 30 50 CHEA CC(=O)Nc1ccc(/C=N/c2ccc(F)cc2)cc1 2167127 KGSDMLFUUFLTGG-LICLKQGHSA-N 256.280 3.535 30 50 CHEA C=CC(C)(C)[C@H]1Nc2ccccc2[C@@H]1CCCCO 12381796 CFWDENGKAQIHGO-HOCLYGCPSA-N 259.393 3.939 30 50 CHEA C=CCN1C(=O)S/C(=C\c2ccc(CC)s2)C1=O 15010922 DYVRRZQLZYGWNH-FLIBITNWSA-N 279.386 3.533 30 50 CHEA C=CCn1c(COc2ccccc2OC)nc2ccccc21 92295 RJZNJIIDNJHVER-UHFFFAOYSA-N 294.354 3.810 30 50 CHEA CN(C)c1ccc(/C=N/Nc2cccc3cccnc23)cc1 4991240 UXVIRGRVDIAGKQ-DEDYPNTBSA-N 290.370 3.747 30 50 CHEA C/C(=N/OC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccccc1 5003558 USZMRMOXPZKKKA-ZAODVUJUSA-N 279.339 3.758 30 50 CHEA C=Cc1ccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cc1 225387065 ILUOSYUVVXDZFA-AWEZNQCLSA-N 287.322 3.696 30 50 CHEA C[C@H]1C[C@H](NC(=O)Nc2cccc(C#N)c2)CC[C@H]1C 348931435 BGABDWXAWAJMPA-TYNCELHUSA-N 271.364 3.504 30 50 CHEA CCn1c(N/N=C(\C)c2ccccc2O)nc2ccccc21 1857525822 GHVMBEHPFRPTSI-XDHOZWIPSA-N 294.358 3.598 30 50 CHEA C[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 4477930 MKDXFVQSWSAIDD-XVCCMJOCSA-N 280.371 3.929 30 50 CHEA C=CCOc1cccc(NC(=O)c2ccccc2C)c1 9426005 SUGZHKJUUJBEAD-UHFFFAOYSA-N 267.328 3.812 30 50 CHEA C=CCOc1ccccc1NC(=O)CCc1ccccc1 9814980 OLYKPIYZGUIINV-UHFFFAOYSA-N 281.355 3.823 30 50 CHEA O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1 13378210 GIKJADRKBZHVCY-DUXPYHPUSA-N 296.366 3.789 30 50 CHEA biogenic,in-vitro Clc1nnc(N/N=C/c2ccccc2)c2ccccc12 18191245 XWEDVIXMINEDLB-LICLKQGHSA-N 282.734 3.729 30 50 CHEA N#Cc1c(N=Cc2nc3ccccc3[nH]2)sc2c1CCC2 252679386 LQDFQZOMXGHNRK-UHFFFAOYSA-N 292.367 3.735 30 50 CHEA CCOc1ccc(Nc2oc(-c3ccco3)nc2C#N)cc1 1049978 KGZYPBULMXIVMH-UHFFFAOYSA-N 295.298 3.949 30 50 CHEA CCCCCCCCN1C(=O)c2ccccc2C1=O 1599133 QCAXQEVNKBTMIT-UHFFFAOYSA-N 259.349 3.643 30 50 CHEA COc1ccc(N/C=C/C(=O)c2ccc(C)cc2)c(OC)c1 4359352 QFAQIAHLKMSZQU-ZHACJKMWSA-N 297.354 3.821 30 50 CHEA CC(C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 4599226 NSJJFIAQYONCHO-UHFFFAOYSA-N 276.405 3.873 30 50 CHEA O/N=C/c1cc(Cl)ccc1OCc1ccc(F)cc1 6926349 MDPCPLOZEWVVTE-CAOOACKPSA-N 279.698 3.866 30 50 CHEA O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)c1cccnc1 121495213 DWDWTLCQNZTCCT-HWKANZROSA-N 297.741 3.950 30 50 CHEA CN(C)/C=C/C(=O)c1ccc(-c2cccs2)s1 108194 HGITUAHBNKMBGZ-BQYQJAHWSA-N 263.387 3.735 30 50 CHEA Cn1c(C(=O)/C=C/c2ccccc2F)nc2ccccc21 5314641 ALKHHLUZGIOVEZ-ZHACJKMWSA-N 280.302 3.609 30 50 CHEA CC1(C)CC(=O)C=C(Nc2ccc3c(c2)CCC3)C1 18222865 PTKAKHOTVANSQQ-UHFFFAOYSA-N 255.361 3.860 30 50 CHEA C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3 3220809 LITBSYKWVZHNDT-UHFFFAOYSA-N 292.429 3.575 30 50 CHEA Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1 16989695 BKCSZXHDUUMKNU-RUDMXATFSA-N 257.720 3.818 30 50 CHEA CCCCCCCCCCCC(=O)NCCN(C)C 59666217 KXFJXWOTQMPQNI-UHFFFAOYSA-N 270.461 3.585 30 50 CHEA CC[N+](=C\c1ccc(C)cc1)/N=C/c1ccc(C)cc1 102314798 UNOYZBOFCIMSIZ-IWGRKNQJSA-N 265.380 3.789 30 50 CHEA C/C(CCc1cncc2ccccc12)=N\OCC1CC1 2325760478 XAFYGQICXAAENR-CPNJWEJPSA-N 268.360 3.970 30 50 CHEA O=C1C(=Cc2ccc(Cl)cc2)C(=O)c2ccccc21 2571328 DPSNBOGJIUODEX-UHFFFAOYSA-N 268.699 3.803 30 50 CHEA biogenic Cc1ccc(C(=O)/C=C\Nc2ccc3c(c2)OCO3)cc1 15856698 NHHJHEYHAJDCDI-HJWRWDBZSA-N 281.311 3.532 30 50 CHEA CCCc1n[nH]c2c1/C(=N\O)C[C@H](C[C@@H](C)SCC)C2 104423909 BUXDUGLGKALBHG-XRIVAGQSSA-N 295.452 3.635 30 50 CHEA Cc1cc(Cl)cc(C#N)c1NC(=O)CCC(F)(F)F 1616040778 DKSVPJPENOLWQG-UHFFFAOYSA-N 290.672 3.801 30 50 CHEA N#CCC1(C#N)CCC(OCc2ccccc2)CC1 401640 HFPFLOSHMDHCDL-UHFFFAOYSA-N 254.333 3.569 30 50 CHEA C=C(C)CN(CC)Cc1coc2ccc(Cl)cc2c1=O 4988847 VKKZWDOUVBITSA-UHFFFAOYSA-N 291.778 3.844 30 50 CHEA CCCCC(=N/O)/C(=N\O)c1ccc2c(c1)CCCC2 5417510 MECIXUUEYMGIFD-IQRFGFHNSA-N 274.364 3.764 30 50 CHEA CN(C)/C=C/C(=O)c1cccc(OCc2ccccc2)c1 223387049 RHZNZNQGJUMZDR-VAWYXSNFSA-N 281.355 3.524 30 50 CHEA Brc1ccc(/N=C/c2ccncc2)cc1 368791 QKQIZDZKMNKOAI-OQLLNIDSSA-N 261.122 3.595 30 50 CHEA Cc1ccc[n+](CC(=O)c2cccc3ccccc23)c1C 1955999 WLNRIJNQMCLIOL-UHFFFAOYSA-N 276.359 3.627 30 50 CHEA COc1cc2c(cc1-c1nc3cc(C#N)ccc3[nH]1)CCC2 67955784 GIWMWTAALHJGCQ-UHFFFAOYSA-N 289.338 3.599 30 50 CHEA Cc1cc(NC2=CC(=O)CC(C)(C)C2)n(-c2ccccc2)n1 263619745 QXWVRFSNLHRTRD-UHFFFAOYSA-N 295.386 3.866 30 50 CHEA CCCCCCCCCCCCOS(=O)(=O)O 1532179 MOTZDAYCYVMXPC-UHFFFAOYSA-N 266.403 3.727 30 50 CHEA biogenic,fda N#C[C@@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)n1 95872307 DXQNDKQUHKVTTC-NSHDSACASA-N 280.224 3.895 30 50 CHEA in-vitro CCC[C@H](NC(=O)c1cccc(C#N)c1)c1ccccc1 14903604 QUPUEJDCSRXGAI-KRWDZBQOSA-N 278.355 3.829 30 50 CHEA OC[C@@H](/N=C(/c1ccccc1)C(F)(F)F)c1ccccc1 5604214 NNULSLZUCWLDJK-MYKQLWFJSA-N 293.288 3.772 30 50 CHEA CCCCCCNC(=O)C[C@@H](CC#N)c1ccccc1 252491628 LOSYDHJIHCQCLY-MRXNPFEDSA-N 272.392 3.770 30 50 CHEA C=CCOc1ccc(C(=O)Nc2ccccc2)cc1 6701059 WFPPVRKVANWPKC-UHFFFAOYSA-N 253.301 3.504 30 50 CHEA CCSc1nc(C2CC2)cc(C(F)(F)F)c1C#N 614389 RKBMEKNGSAQUMM-UHFFFAOYSA-N 272.295 3.961 30 50 CHEA C[C@@H](Nc1cccc(C#N)c1)c1cccc(CN(C)C)c1 585135257 KWCRUGTXHJWPIB-CQSZACIVSA-N 279.387 3.793 30 50 CHEA O=C1CCCC/C1=C/Nc1ccc(Cl)c([N+](=O)[O-])c1 18141132 ZVCXFQYSMALWSA-HJWRWDBZSA-N 280.711 3.687 30 50 CHEA C=C(C)COc1ccccc1C(=O)Nc1ccccc1 8538018 PNQCEOALXBGNFJ-UHFFFAOYSA-N 267.328 3.894 30 50 CHEA C#CCCCCC(=O)Nc1cc(C)nn1C(CC)CC 55060706 DKZJDPFTXDGNJH-UHFFFAOYSA-N 275.396 3.685 30 50 CHEA COc1cc(C(=O)/C=C/c2ccc(C)s2)ccc1O 6788899 QMGJAIFBSPJXCE-SOFGYWHQSA-N 274.341 3.667 30 50 CHEA CC1=C[C@H]2C=C[C@@H](C1=O)[C@]13[C@H]4CC[C@@H](C4)[C@@H]1C=C[C@H]23 257356135 GDGXTZGBDIGCCT-CRJFESBUSA-N 252.357 3.536 30 50 CHEA CC[C@H]1c2ccccc2CCN1c1ccc(C#N)c(C)n1 589863517 AHLIGAQHTJIMRT-KRWDZBQOSA-N 277.371 3.776 30 50 CHEA CC1(C)CC(=O)C2=C(C1)OC1=C(C2)C(=O)CC(C)(C)C1 135772 RYHYPEPVPGAMJA-UHFFFAOYSA-N 274.360 3.693 30 50 CHEA CC[C@@]1(C)C[C@@](CC#N)(c2ccc(OC)cc2)CCO1 367104 DKPMIFWUXBXVHV-IRXDYDNUSA-N 273.376 3.826 30 50 CHEA C=CCOC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl 2027910 UYCHZVLKYFGKFW-UHFFFAOYSA-N 290.702 3.755 30 50 CHEA C#CCOc1ccc(CN[C@H](C)c2ccccc2)cc1OC 2846095 DYQLYNQHPYWWJV-OAHLLOKOSA-N 295.382 3.558 30 50 CHEA CCOC(=O)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1 100032192 CFHPLYRQKPLRNN-GZTJUZNOSA-N 298.298 3.522 30 50 CHEA CCc1cc(Cl)ccc1NC(=O)N1CCC(C#N)CC1 426693935 ZEPVGAYIRISUAU-UHFFFAOYSA-N 291.782 3.670 30 50 CHEA CCC(=O)c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 4775000 ZAJYTGWYAXIJGE-VCHYOVAHSA-N 281.311 3.759 30 50 CHEA C=C/C(O)=N/[C@@H](c1ccco1)c1ccccc1OC 328599765 TYOIIGXGEHFEME-OAHLLOKOSA-N 257.289 3.520 30 50 CHEA COc1cccc(/C=N/c2ccc(Cl)cc2)c1O 271324 WYECASLDHYCDBF-CXUHLZMHSA-N 261.708 3.805 30 50 CHEA C=CCN(CC=C)C(=O)Nc1cc(Cl)ccc1OC 2858162 QXQBRWCYDXMAHL-UHFFFAOYSA-N 280.755 3.555 30 50 CHEA COc1ccccc1[C@@H](CC#N)[C@H]1CCOC(C)(C)C1 2878872 YVMJVMVBULDODL-KBPBESRZSA-N 273.376 3.898 30 50 CHEA CC(C)(C)OC(=O)Nc1ccc(-c2ncccc2C#N)cc1 74938351 QGJABBNRUXAGQR-UHFFFAOYSA-N 295.342 3.967 30 50 CHEA in-vitro Cc1cc2c(cc1C(=O)/C=C/N(C)C)NC(C)(C)C[C@@H]2C 584906180 GYHLZLLIKPLNDU-GWJCSSMESA-N 286.419 3.951 30 50 CHEA CC#CC(=O)NCc1cccc(Oc2ccccc2Cl)c1 1875376848 KMOHONIWRRHCTH-UHFFFAOYSA-N 299.757 3.772 30 50 CHEA N#CC1(c2ccc(NC(=O)c3cccnc3)cc2)CCCC1 12389767 PFIOBYCSAGPMMG-UHFFFAOYSA-N 291.354 3.669 30 50 CHEA Nc1c(F)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1F 757185571 BILFPHCUPOOMNC-UHFFFAOYSA-N 297.120 3.836 30 50 CHEA C=C(C)[C@@H]1CC[C@H](C)O[C@H]1c1ccc2c(c1)OCO2 4005938 WDZGUUIUJGFBQD-RBOXIYTFSA-N 260.333 3.848 30 50 CHEA biogenic Cc1ccc(C2=NC(=S)[C@@H](C#N)C(C(F)(F)F)=C2)cc1 39723609 ZLEWRSUPYPPJEQ-JTQLQIEISA-N 294.301 3.754 30 50 CHEA COC(=O)c1ccc(/C=C2/Sc3ccccc3C2=O)cc1 478748 TZNOZLHUNLPGJK-XNTDXEJSSA-N 296.347 3.803 30 50 CHEA CCN(CC)c1ccc(/N=C/c2cccc(O)c2O)cc1 47481 TZUVTKZXRZUIBZ-LDADJPATSA-N 284.359 3.695 30 50 CHEA Cc1ccc(NC(=O)N(CCC#N)Cc2ccccc2)cc1 4325148 ZENHEBYYCOUDNX-UHFFFAOYSA-N 293.370 3.943 30 50 CHEA C=CCOc1ccccc1NC(=O)c1ccccc1OC 9815444 BJPGDTSUCDAHKW-UHFFFAOYSA-N 283.327 3.512 30 50 CHEA Cc1ccc(-c2cc(C(C)(C)C)nc(N)c2C#N)cc1 19782340 VJBLJJAOYFZVGA-UHFFFAOYSA-N 265.360 3.808 30 50 CHEA CC(C)[C@@H]1CC[C@@H](C)/C(=C/c2ccc(N)cc2)C1=O 36022152 GTUBLXPYISHKLW-PUCAEAQLSA-N 257.377 3.923 30 50 CHEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 58482279 LUJVUUWNAPIQQI-LLLOQXOTSA-N 284.399 3.863 30 50 CHEA in-vitro C=CCN(C1CCCC1)[C@H](C(=O)O)c1ccc(F)c(C)c1 67934752 VNGQUFZSPPJBLY-INIZCTEOSA-N 291.366 3.690 30 50 CHEA C#C[C@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4C3=CC[C@@]21C 138159131 DUZHXWCAIBMQPI-MUGJNUQGSA-N 294.394 3.522 30 50 CHEA C=CCN(Cc1ccsc1)C(=O)c1cccn1C1CC1 952960934 MTUJWUMORBWTKR-UHFFFAOYSA-N 286.400 3.713 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC)c1 4992035 OESXCRLMOFOGIN-DHZHZOJOSA-N 298.338 3.609 30 50 CHEA CN(C)c1ccc([C@H]2O[C@@H]2c2ccc(N(C)C)cc2)cc1 3121387 XNADSOQHMLVBEF-QZTJIDSGSA-N 282.387 3.631 30 50 CHEA C[C@]12[C@@H](CC[C@@H]3[C@H]1CC[C@@]1(C)CCC[C@H]31)CC(=O)[C@@H]1O[C@@H]12 5276514 AELKZYLQKXEYRL-UWLOPDNNSA-N 288.431 3.976 30 50 CHEA CC1(C)[C@@H]2[C@@H]3CC[C@@]4(O)CCCC[C@H]4[C@]34O[C@]4(C)C[C@H]21 101142597 RWYIHXWKDUOAFJ-KPYKUZEKSA-N 276.420 3.521 30 50 CHEA Cc1cc(C#N)nc(N2CCC[C@@H]2c2cccc(Cl)c2)n1 367513148 JJPZENFOCUEZEC-OAHLLOKOSA-N 298.777 3.652 30 50 CHEA C[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 4477932 MKDXFVQSWSAIDD-LTWLQVSVSA-N 280.371 3.929 30 50 CHEA Cc1cc(C)c(C(=O)/C=C/c2cccc(Cl)c2)c(=O)[nH]1 4786159 SNNYNPRTXHQIIF-VOTSOKGWSA-N 287.746 3.541 30 50 CHEA COc1ccc(C(=O)/C=C/Nc2ccc(N(C)C)cc2)cc1 463170 VOZHUNIPUIQYDR-OUKQBFOZSA-N 296.370 3.570 30 50 CHEA CCOc1ccc(/N=C/c2cccc(OC)c2O)cc1 2167617 PXCSZAGGZYACSN-GZTJUZNOSA-N 271.316 3.550 30 50 CHEA N#C[C@@H](c1c[nH]c2ccccc12)N1CCCCCC1 19772680 URYIMUUOQGIFBH-INIZCTEOSA-N 253.349 3.609 30 50 CHEA C=C(Cl)COc1ccc2c3c(c(=O)oc2c1C)CCC3 4803428 AHVUSXDVJBOFQZ-UHFFFAOYSA-N 290.746 3.721 30 50 CHEA CCOc1ccc(N/C=C/C(=O)c2cccs2)cc1 1121469 SDZQHIBKOSGHBD-MDZDMXLPSA-N 273.357 3.955 30 50 CHEA C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1 5277268 QVQLMISDLIDBFU-FOWTUZBSSA-N 269.304 3.739 30 50 CHEA C=CCC[C@H](C)N1CCO[C@@H](c2ccc(F)cc2)C1 222120097 CVRTUNUJTGQQRP-XJKSGUPXSA-N 263.356 3.554 30 50 CHEA CN(C)C(=S)S/C=C/C(=O)c1ccc(Cl)cc1 2894546 FSEWWBWQYKWIGN-BQYQJAHWSA-N 285.821 3.616 30 50 CHEA C=CC#CC(C)(C)c1ccc(OC(C)=O)c(CC=C)c1 3093375 KCXKQCQDYBRNRC-UHFFFAOYSA-N 268.356 3.807 30 50 CHEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 3881421 LUJVUUWNAPIQQI-QAGGRKNESA-N 284.399 3.863 30 50 CHEA biogenic,world C=C1CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1 6072084 QDFFAXSMLUUJSG-UHFFFAOYSA-N 278.307 3.984 30 50 CHEA biogenic,in-vitro O/C(CNCc1ccccc1)=N\C1C2CC3CC(C2)CC1C3 54073093 DLSBUQPZQQUCMO-UHFFFAOYSA-N 298.430 3.557 30 50 CHEA Cc1ccc(NC2=C([N+](=O)[O-])C(=O)c3ccccc32)c(C)c1 105370161 BZRPXPSPVJQCBM-UHFFFAOYSA-N 294.310 3.557 30 50 CHEA C[C@@H](C#N)Sc1n[nH]c(-c2cc(Cl)cc(Cl)c2)n1 151093051 GEVXDLWHLRQSLM-LURJTMIESA-N 299.186 3.783 30 50 CHEA CC1(C)OB(c2cc(C(F)F)ccc2Cl)OC1(C)C 307733047 MSYRDRFOQMVVPX-UHFFFAOYSA-N 288.530 3.577 30 50 CHEA CC(C)c1cccc(-c2cnc3c(C#N)cccn23)c1 1875354058 PLBAZXQSQNEUBU-UHFFFAOYSA-N 261.328 3.996 30 50 CHEA Cc1cc(C)c(C#N)c(SCCc2ccccc2)n1 111620 HSLICTDAXZVBIA-UHFFFAOYSA-N 268.385 3.905 30 50 CHEA C=CCNC(=S)NCc1cccc(Oc2ccccc2)c1 2812300 RUDGZDSBSFICDN-UHFFFAOYSA-N 298.411 3.629 30 50 CHEA CC[C@@H](C)Nc1nc(SC)nc(-c2ccccc2)c1C#N 5607386 JEEDFXUNASIJPM-LLVKDONJSA-N 298.415 3.948 30 50 CHEA Cc1nc(C)c(C)c(-c2ccc(C(C)(C)C#N)cc2)n1 216090142 DCMCGTIQQJWRFK-UHFFFAOYSA-N 265.360 3.870 30 50 CHEA CC1=NN([C@H](C#N)c2ccco2)[C@H](c2ccccc2)C1 230056311 RHVNKVLKZPTBPV-LSDHHAIUSA-N 265.316 3.667 30 50 CHEA CN1C2=C(Sc3ccccc31)C(=O)CC(C)(C)C2 12384426 IREANUFLUDTXSW-UHFFFAOYSA-N 259.374 3.829 30 50 CHEA C=CC[N@+]1(C)C[C@@H](C)/C(=N\Nc2ccccc2)C[C@H]1C 252460594 GPOJJAKGYOUCID-CVADQWBSSA-N 272.416 3.515 30 50 CHEA C=C(C)C[C@H](C)C(=O)N1CCOc2ccccc2[C@H]1C 585113961 OZAACUUZXCABLF-UONOGXRCSA-N 273.376 3.571 30 50 CHEA N#Cc1ccc(-c2nnc3n2CC2(CCCCCC2)C3)cc1 1800414566 UERLPKOYQWNLKR-UHFFFAOYSA-N 292.386 3.713 30 50 CHEA C[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 5483799 PZLDDHZYPCCXCF-SNVBAGLBSA-N 256.349 3.556 30 50 CHEA CCCOc1ccc(-c2nc(C#N)c(N3CCCC3)o2)cc1 2865645 PNNIRCZGQUGNRN-UHFFFAOYSA-N 297.358 3.602 30 50 CHEA C=CCN(CC=C)CCOc1ccc(/C=C/C)cc1OC 20272816 CCGOAAZAPRQFSM-VMPITWQZSA-N 287.403 3.781 30 50 CHEA O=C1C=CC=C/C1=C/C=C1\OC=CC2=C1CCCC2 409415894 IVROPHVIKAMADU-QDJKKUJYSA-N 252.313 3.906 30 50 CHEA N#CC1(c2ccccc2)CCN(CCCc2ccco2)CC1 244795676 RLOHWIRQDOHUKX-UHFFFAOYSA-N 294.398 3.770 30 50 CHEA C=CCc1cccc(C(C)C)c1NS(=O)(=O)CCC 191568326 QTPMAPWTEZMPFD-UHFFFAOYSA-N 281.421 3.690 30 50 CHEA C=CCN1C(=O)S/C(=C\c2ccc(SC)cc2)C1=O 15011146 GOTIAMZTOJXBIT-XFXZXTDPSA-N 291.397 3.631 30 50 CHEA N#Cc1ccsc1NC(=O)c1c(F)cccc1Cl 4749626 DKTKCUDXAZKIJL-UHFFFAOYSA-N 280.711 3.665 30 50 CHEA CC[C@H](CC(F)(F)F)/N=C(/O)c1c(C)nsc1NC 330914262 SMWZHNXVUVQNKF-SSDOTTSWSA-N 295.330 3.529 30 50 CHEA C#Cc1ccc([C@@H]2CCCN2C(=O)c2cocc2C)cc1 1875312586 FLLHQMMSCRWHEY-KRWDZBQOSA-N 279.339 3.547 30 50 CHEA COc1ccc(/C=C/C(=O)c2cc(C)ccc2O)c(OC)c1 4252589 GBECLVFJNGNKHY-RMKNXTFCSA-N 298.338 3.614 30 50 CHEA biogenic N#Cc1c(F)c(Br)cc(Cl)c1Cl 36532902 UEKSYUZPAXTYNE-UHFFFAOYSA-N 268.900 3.767 30 50 CHEA O=C(c1ccc(Cl)cc1)[C@H]1O[C@H]1C(Cl)(Cl)Cl 71771530 YAIYJBDYMUOYEZ-RKDXNWHRSA-N 299.968 3.660 30 50 CHEA Cc1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1C 297582 DIITZWNBRYKCFB-MHWRWJLKSA-N 254.289 3.962 30 50 CHEA CCCCCCC[C@]1(C)NC(=O)N(c2ccccc2)N1 2902002 ILIBYIMPJMMEDV-MRXNPFEDSA-N 275.396 3.798 30 50 CHEA Cc1cccnc1/N=C/c1c(O)ccc2ccccc12 13573309 KVJQPVPRIHFWLW-YBFXNURJSA-N 262.312 3.999 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1 15723430 QSTYRJCRRHXXQH-KPKJPENVSA-N 252.313 3.900 30 50 CHEA biogenic N#Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](c1ccccc1)N2 222361053 OJBHROLRSPCVNR-BMGDILEWSA-N 276.339 3.803 30 50 CHEA CC[C@H](CC#N)N[C@@H](C)CC[C@H]1CC1(Cl)Cl 583651185 ISHIJTHFJVUHCB-GARJFASQSA-N 263.212 3.631 30 50 CHEA CCCCCCCNC(=S)Nc1ccccc1 2169699 KDENPZDEEVSRQR-UHFFFAOYSA-N 250.411 3.943 30 50 CHEA CC1(C)OB(c2ccc(Nc3ccccc3)cc2)OC1(C)C 197451644 XMHGCOWOUZMADX-UHFFFAOYSA-N 295.191 3.729 30 50 CHEA C=CCN(Cc1ccccc1C)C(=O)[C@H](C)n1cccc1 952873092 VCAGUSSAQKWGCM-INIZCTEOSA-N 282.387 3.572 30 50 CHEA Cc1[nH]c2ccccc2c1/C=C/C(=O)C(F)(F)F 12404789 KEOHFOPOOMVLRS-VOTSOKGWSA-N 253.223 3.621 30 50 CHEA Fc1cc(F)c(C(F)(F)C(F)(F)F)c(F)c1 97956656 DKBFQFBHYVACOX-UHFFFAOYSA-N 250.088 3.758 30 50 CHEA C/C(=C\C(=O)c1cccnc1)Nc1ccc(C)c(C)c1 100246546 QJWAYFQECUMGAR-GXDHUFHOSA-N 266.344 3.897 30 50 CHEA C[C@]12[C@@H](CC[C@@H]3[C@@H]1CC[C@@]1(C)CCC[C@H]31)CC(=O)[C@@H]1O[C@@H]12 257345534 AELKZYLQKXEYRL-MZUSMVRPSA-N 288.431 3.976 30 50 CHEA CC1(C)CCC[C@@H](CC(O)=Nc2nncn2C2CC2)C1 329116855 NOJHBQAMRDDXBZ-NSHDSACASA-N 276.384 3.808 30 50 CHEA C[C@@H](C(=O)c1ccccc1)[n+]1ccc2ccccc2c1 1955962 BZKAKNGRBZIOKA-AWEZNQCLSA-N 262.332 3.571 30 50 CHEA Cn1ccc(-c2cccc(-c3ccc(C#N)cc3)c2)n1 20785824 HTSSHKWVZUXXEP-UHFFFAOYSA-N 259.312 3.626 30 50 CHEA Cc1csc(S[C@@H](C#N)Cc2ccccc2)n1 917933516 MISHHPMERDUHQX-GFCCVEGCSA-N 260.387 3.679 30 50 CHEA CCc1ccc(/N=C/c2cccc(OC)c2O)cc1 2167658 GFLDSWLYSPGGDZ-GZTJUZNOSA-N 255.317 3.714 30 50 CHEA C[C@H](Nc1ncnc2ccc(F)cc12)c1cccc(C#N)c1 170644296 YSVSHETUTBLADU-NSHDSACASA-N 292.317 3.814 30 50 CHEA N#CCc1cc(Cl)cc(OC(F)F)c1Cl 263624222 OLDBBJLSWDADDQ-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA C=C(C)CN=[S@](=O)(c1ccccc1)C(F)(F)F 585098603 YSSDJGXXPKGYHF-KRWDZBQOSA-N 263.284 3.609 30 50 CHEA CCc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 516617 NTGMYPCUKOMXMX-LICLKQGHSA-N 253.301 3.728 30 50 CHEA CC(C)C(=O)Nc1ccccc1NC1=CC(=O)C[C@H](C)C1 5211413 VUMJDQRTCQBHGW-GFCCVEGCSA-N 286.375 3.576 30 50 CHEA C=CCOc1ccc(C(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 6701009 QTTXJVKOKHGORM-KBPBESRZSA-N 273.376 3.655 30 50 CHEA CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cccc(C#N)c1 6702431 ZETOQMHGCLJOGX-KRWDZBQOSA-N 294.354 3.663 30 50 CHEA CC(C)[C@@H]1CC[C@H]2C[C@@H]3O[C@@]34CC[C@@H](CC(=O)[C@@H]21)C4 71786490 VSBUDEPPTQGEIN-ZOGPMHITSA-N 262.393 3.585 30 50 CHEA C=CCOc1ccc(CNC2CCCCC2)cc1OC 2861490 OLACVQLJQLERMM-UHFFFAOYSA-N 275.392 3.682 30 50 CHEA O=C(/C=C/c1ccc(Br)o1)c1cccs1 4538917 HRBOFFXDVIPAFK-HWKANZROSA-N 283.146 4.000 30 50 CHEA COc1ccc(C[C@H](C#N)c2ccc(OC)cc2)cc1 4582735 WXTLYNYQEYBSHU-OAHLLOKOSA-N 267.328 3.554 30 50 CHEA in-vitro O=C1C=C(NCCc2ccccc2)C[C@H](c2ccccc2)C1 4726005 OHDWYTOTTMSSKP-SFHVURJKSA-N 291.394 3.849 30 50 CHEA C=CCOc1cccc(NC(=O)c2cccc(OC)c2)c1 4838830 DVLCEUQRUGECJX-UHFFFAOYSA-N 283.327 3.512 30 50 CHEA CCOc1ccc(/C=C/C(=O)c2cn(CC)nc2C)cc1 6490233 MNCPVRYDHNSBKQ-DHZHZOJOSA-N 284.359 3.506 30 50 CHEA CCn1cc(C(=O)NC2(C#N)CCCCC2)c2ccccc21 194412560 QAHHAAUNIYLBGM-UHFFFAOYSA-N 295.386 3.617 30 50 CHEA N#Cc1c(-c2cccnc2)c2c([nH]c1=S)CCCC2 434673 VBAIBNJKSSGRCE-UHFFFAOYSA-N 267.357 3.557 30 50 CHEA C=CCC(CC=C)(C(=O)N[C@H](C)CC)c1ccccc1 2866943 ARUFPWDTAHIORQ-OAHLLOKOSA-N 271.404 3.991 30 50 CHEA CCCCCC(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1 33963476 JUKHKHMSQCQHEN-VQHVLOKHSA-N 290.359 3.523 30 50 CHEA biogenic,in-vitro CC1(C)[C@H]2CC[C@]13O[C@@H]3C[C@H]1CCCC[C@H]1C(=O)C2 71786505 RIWWPTPGOLXNKF-OOKGIHQLSA-N 262.393 3.730 30 50 CHEA CCOC(=O)c1ccc(N=CN(C)c2ccccc2)cc1 242495710 GNGYPJUKIKDJQT-UHFFFAOYSA-N 282.343 3.660 30 50 CHEA CC1(C)OB([C@@H]2C[C@H]2c2cccc(C#N)c2)OC1(C)C 306403262 RMPZNJCMFGYSJW-UONOGXRCSA-N 269.153 3.508 30 50 CHEA C[C@@H]1CC[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1C 348931433 BGABDWXAWAJMPA-LALPHHSUSA-N 271.364 3.504 30 50 CHEA CC#CC(=O)N[C@H](CC)c1ccc(OC2CCCC2)cc1 1875363180 ZFYTWQZKQHVPRS-QGZVFWFLSA-N 285.387 3.599 30 50 CHEA COc1cccc([C@H](C#N)[C@H](C#N)c2ccccc2)c1OC 2518851 YBHXSYSKNJRBNJ-CVEARBPZSA-N 292.338 3.618 30 50 CHEA CCCCCCCCCCOC(=O)C[n+]1cccc(C)c1 3121885 XVYNMGPENJHQPH-UHFFFAOYSA-N 292.443 3.966 30 50 CHEA N#CC1(c2ccc(Cl)c(Cl)c2)CCC(=O)CC1 156413 YDVFTCZQEZJUIH-UHFFFAOYSA-N 268.143 3.898 30 50 CHEA C=C/C(O)=N/Cc1cccc(C(=O)OCc2ccccc2)c1 328598500 MIHAETHKOMNZRC-UHFFFAOYSA-N 295.338 3.686 30 50 CHEA Cc1c(B2OC(C)(C)C(C)(C)O2)sc2ccccc12 202774863 DVHBFOOMPZZQBN-UHFFFAOYSA-N 274.194 3.509 30 50 CHEA COc1cccc(/C=C2\Sc3ccccc3C2=O)c1O 340096 WSIVUFUSCUFAPO-ZROIWOOFSA-N 284.336 3.730 30 50 CHEA Fc1ccc(/C=N\CC/N=C/c2ccc(F)cc2)cc1 2147277 BUVGSMGTCXQKPR-UHWBUFEVSA-N 272.298 3.503 30 50 CHEA CC(C)[C@H]1c2ccccc2CCN1c1ccc(C#N)cn1 594582913 ODGLGWZIOSFXAY-SFHVURJKSA-N 277.371 3.713 30 50 CHEA COc1cccc2c1Oc1cc([N+](=O)[O-])cc(C#N)c1C=C2 34458 BNYGRMTUMYHUQQ-UHFFFAOYSA-N 294.266 3.751 30 50 CHEA CCOC(=O)c1ccc(/N=C/c2ccc(F)cc2)cc1 100042046 LFEWMDYDRJCFTL-WOJGMQOQSA-N 271.291 3.753 30 50 CHEA CC(C)(C)OC(=O)N1CC=C(c2ccc(C#N)cc2)CC1 118714039 XORFIANJCRWDRD-UHFFFAOYSA-N 284.359 3.582 30 50 CHEA CC#CC(=O)N1CC[C@@H](C)[C@H]1c1ccc(C(F)(F)F)cc1 330032670 QKHCDFCTYXWUJH-ABAIWWIYSA-N 295.304 3.638 30 50 CHEA C=CCOc1ccc(C(=O)NC2CCCCCC2)cc1 4841424 AOQVZHXJZYABMD-UHFFFAOYSA-N 273.376 3.704 30 50 CHEA CCc1cnccc1[C@H](C)NCc1ccc(F)c(C#N)c1 361134881 JASDSKHLYBWNSH-LBPRGKRZSA-N 283.350 3.506 30 50 CHEA C=CCn1c(-c2cc3cccc(OC)c3o2)n[nH]c1=S 5911511 AZDGWWHAXYSGLB-UHFFFAOYSA-N 287.344 3.548 30 50 CHEA CC[C@]1(C)C[C@@](CC#N)(c2ccc(OC)cc2)CCO1 367105 DKPMIFWUXBXVHV-SJORKVTESA-N 273.376 3.826 30 50 CHEA N#Cc1cccc(C(=O)/C=C/c2c[nH]c(C(F)(F)F)c2)c1 253426516 WEJUUBGBOJDRJR-SNAWJCMRSA-N 290.244 3.801 30 50 CHEA C=C[C@@H](C(=O)N1CCC[C@@H](C(F)(F)F)C1)c1ccccc1 952994094 PJJUPUMXKNIWQS-ZIAGYGMSSA-N 297.320 3.757 30 50 CHEA CC(C)(C)[S@](=O)/N=C/c1cc(Cl)cc(Cl)c1 252497103 PZEXDKSDXMGGPK-KAMPRCONSA-N 278.204 3.875 30 50 CHEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)[C@H]1CC1(C)C 328620209 GURZRTSKEYCKGP-GHMZBOCLSA-N 278.421 3.874 30 50 CHEA C=CCc1cccc(C)c1OCCCN[C@@H](C)CC 2822169 ZZHMOEITVVKMCT-HNNXBMFYSA-N 261.409 3.881 30 50 CHEA C#CCCC1(CCC(=O)N2CCCC[C@@H]2c2ccco2)N=N1 952879788 AVDVLIMTEVNNCA-CQSZACIVSA-N 299.374 3.689 30 50 CHEA C(=N/c1ccc(/N=C/c2ccccn2)cc1)\c1ccccn1 436502 KLFMCRJCCXKCAR-JFMUQQRKSA-N 286.338 3.978 30 50 CHEA C=CC[C@@]1(CO)CCCN(Cc2ccc(F)cc2Cl)C1 91665015 DCKJLSRDJFLEMJ-MRXNPFEDSA-N 297.801 3.630 30 50 CHEA COc1ccc(C(=O)C[C@H](C#N)c2ccc(OC)cc2)cc1 259293 SOTWSEPIXMUMOY-OAHLLOKOSA-N 295.338 3.584 30 50 CHEA biogenic Cc1cc(F)ccc1-c1cc(-c2ccc[nH]2)nc(N)c1C#N 71764035 FBCUYDSSBANELV-UHFFFAOYSA-N 292.317 3.645 30 50 CHEA Cn1cc(CN2CCC[C@H]2/C=C/c2cccs2)cc1C#N 365256831 OZYGFLKMTVXNFV-LFAOLKIESA-N 297.427 3.636 30 50 CHEA CCC(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1 109795 UOEMXTRCLVFERL-UHFFFAOYSA-N 295.342 3.711 30 50 CHEA CC[C@]1(C)C[C@](CC#N)(c2ccccc2OC)CCO1 171717 OUPPYFQFNVASQA-IAGOWNOFSA-N 273.376 3.826 30 50 CHEA C=CCn1c(COc2cc(C)ccc2Cl)n[nH]c1=S 2522263 PREAFWKUAPOBKJ-UHFFFAOYSA-N 295.795 3.668 30 50 CHEA in-vitro O=C1/C(=C\O)C[C@@H](c2ccccc2)c2ccccc21 3080700 UJAPMEFSGGQZCZ-KVNDZABWSA-N 250.297 3.847 30 50 CHEA N#Cc1ccc(CSc2nnc(-c3ccccc3)o2)cc1 3556112 MXNLXDXLOXHRIH-UHFFFAOYSA-N 293.351 3.901 30 50 CHEA Cc1ccc(C(=O)/C=C/Nc2ccccc2O)cc1 13799527 VMWLDTROZUFXDI-ZHACJKMWSA-N 253.301 3.509 30 50 CHEA O=C1C(Cl)=C(Cl)C[C@@]2(Cl)[C@H]3C=C[C@@H](C3)[C@@]12Cl 215901846 OALPGBHXUVVIAG-GVFJNZFHSA-N 297.996 3.810 30 50 CHEA C=C(C)COc1ccccc1C(=O)Nc1ccc(OC)cc1 9877479 MCGVDHHVSGXFQL-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA CC1(C)[C@@H]2C[C@@H]1C(/C=C/C1=CC(=O)[C@@H]3C[C@@H]1C3(C)C)=CC2=O 102319318 OVVAPGFSJYXCDI-QIPZNREISA-N 296.410 3.885 30 50 CHEA CC(C)(C)OC(=O)Nc1ccc(C#C[Si](C)(C)C)cn1 169794038 YGCSGXBHBYIJFY-UHFFFAOYSA-N 290.439 3.658 30 50 CHEA N#CCc1ccc(C(=O)NC[C@@H]2C[C@H]2C2CCCCC2)cc1 329343618 QEANBQPACSOFDP-ROUUACIJSA-N 296.414 3.699 30 50 CHEA CC(C)(C#N)c1ccc(-c2cccc(CC(=O)O)c2)cc1 534661251 OEVCIONRNARFFD-UHFFFAOYSA-N 279.339 3.782 30 50 CHEA Cc1ccc(CCn2c(C)c(CC#N)c3ccccc32)cn1 184618 XMEDBMWXCBCADK-UHFFFAOYSA-N 289.382 3.962 30 50 CHEA C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12 4990479 MACAZAICUYXHTF-WQRHYEAKSA-N 294.314 3.912 30 50 CHEA Fc1ccc(/C=N/c2ccc(F)c(F)c2F)cc1 6828975 FIPWHJBRYVUYIT-CNHKJKLMSA-N 253.198 3.994 30 50 CHEA CCCCCCCCC(=O)c1cc(O)c(O)c(O)c1 44404423 NVFRHTFJDGAFQS-UHFFFAOYSA-N 266.337 3.737 30 50 CHEA in-vitro C[C@H](c1ccccc1)[C@H](C#N)S[C@@H]1CCCOC1 1875394197 YFVOKQVROOWLRW-YUELXQCFSA-N 261.390 3.594 30 50 CHEA C=CCn1c(-c2ccc(OCCC)cc2)n[nH]c1=S 2195351 ZAHFDDMVBICUFH-UHFFFAOYSA-N 275.377 3.582 30 50 CHEA OC1=N[C@@H](/C(O)=N/Cc2ccc(C3CC3)cc2)CCC1 328829055 UKXITEOFHSPPAZ-CQSZACIVSA-N 272.348 3.530 30 50 CHEA CC1(C)CC(/N=C/C(Cl)(Cl)Cl)CC(C)(C)N1 3181796 SAGAZHBNJMPHCL-VIZOYTHASA-N 285.646 3.737 30 50 CHEA C=CCOc1ccccc1NC(=O)c1ccc(OC)cc1 9815066 CRDMQKZEERLRSZ-UHFFFAOYSA-N 283.327 3.512 30 50 CHEA N#Cc1sc2nc(-c3ccccc3F)ccc2c1N 12375694 HRWVZPFXNXVDIG-UHFFFAOYSA-N 269.304 3.556 30 50 CHEA O=C1C=C(O)C[C@@H](c2ccc(C(F)(F)F)cc2)C1 91696144 GBQFDYLJNZTZOS-SECBINFHSA-N 256.223 3.594 30 50 CHEA N#Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@@H](c1ccccc1)N2 222361004 OJBHROLRSPCVNR-ZTFGCOKTSA-N 276.339 3.803 30 50 CHEA C=CCNC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1 4813931 FMDVMIWCTXHLDH-UHFFFAOYSA-N 295.260 3.881 30 50 CHEA O=[N+]([O-])c1ccc(/C=N/N=C2\C[C@@H](c3ccccc3)N=N2)o1 4754539 HCBKLYQNERFMTN-CGCFPDBZSA-N 297.274 3.517 30 50 CHEA C#CC(CC)(CC)NC(=O)Nc1ccccc1CC 6725395 WESQPTYSIUNJIB-UHFFFAOYSA-N 258.365 3.563 30 50 CHEA C=CCC(=O)N1CCC[C@H](Nc2ccc(C(C)C)cc2)C1 11818511 LYPNWCDGEIVMQV-KRWDZBQOSA-N 286.419 3.789 30 50 CHEA CN(C)/C=C/C(=O)c1cc2c(ccc3ccccc32)o1 1394817 CZUAQGFARJIBET-MDZDMXLPSA-N 265.312 3.844 30 50 CHEA CN(C)c1ccc([C@@H]2O[C@H]2c2ccc(N(C)C)cc2)cc1 3121388 XNADSOQHMLVBEF-ROUUACIJSA-N 282.387 3.631 30 50 CHEA C/C(=C\C(=O)c1ccc(C)o1)Nc1cccc(F)c1 5041827 CFEYZIMNMVLIJD-CSKARUKUSA-N 259.280 3.926 30 50 CHEA Cc1ccccc1N/C=C/C(=O)c1ccccc1O 71772509 QGOYOWRNXQPOIE-ZHACJKMWSA-N 253.301 3.509 30 50 CHEA C(=N/N=C(c1ccccc1)c1ccccc1)\c1cccnc1 432980 MXLFAJAWORICJV-RCCKNPSSSA-N 285.350 3.953 30 50 CHEA N#Cc1ccccc1CSc1nnc(-c2ccccc2)o1 4825815 VOXFBCTWXMDMJW-UHFFFAOYSA-N 293.351 3.901 30 50 CHEA CCc1cccc(C)c1NC1=CC(=O)C(=O)c2ccccc21 5569406 FGBAOWPCALJVGA-UHFFFAOYSA-N 291.350 3.776 30 50 CHEA C=C(C)COc1cccc(C(=O)NC2CCCCC2)c1 6746828 GFRVPJDEYQVDHX-UHFFFAOYSA-N 273.376 3.704 30 50 CHEA C/N=C(/S)Nc1ccc(Nc2ccccc2)cc1 13469014 GIDBMBDZOLMSNT-UHFFFAOYSA-N 257.362 3.758 30 50 CHEA C=CCOc1ccccc1CNc1ccccc1OC 16663284 HHBKFAWSMLXNDI-UHFFFAOYSA-N 269.344 3.872 30 50 CHEA N#Cc1nc(-c2ccccc2)oc1N1Cc2ccccc2C1 1857798959 HIRUKLHIESNUKM-UHFFFAOYSA-N 287.322 3.733 30 50 CHEA C=CCNCCCCOc1ccc(Cl)c(Cl)c1 3003699 KCNZWDVBKLDTOM-UHFFFAOYSA-N 274.191 3.928 30 50 CHEA C#CC(CC)(CC)NC(=O)Nc1ccc(CC)cc1 6699654 CUOARYWBASJBKA-UHFFFAOYSA-N 258.365 3.563 30 50 CHEA O/N=C/c1ccccc1OCc1ccc(Cl)cc1 100891699 IEIUYVSVIFBNHQ-CXUHLZMHSA-N 261.708 3.727 30 50 CHEA OC(=Nc1c[nH]nc1-c1ccccn1)[C@@H]1CC12CCCC2 329171526 KEKWAILVTVTANC-NSHDSACASA-N 282.347 3.640 30 50 CHEA N#CCc1cc(OC(F)F)cc(Cl)c1Cl 263623796 KVBXMMPFEQZOKI-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA CCCCCCCCCCC[n+]1ccc(C(N)=O)cc1 1726165 GXCLSAPFZDDSMC-UHFFFAOYSA-O 277.432 3.604 30 50 CHEA COc1ccc(/C=C\C(=O)c2ccc(F)cc2)cc1 4786739 AOINTYAZKYYNGN-WCIBSUBMSA-N 256.276 3.730 30 50 CHEA CC(=O)c1ccc(NC2=C(Cl)C(=O)C[C@@H](C)C2)cc1 5200049 AKKGCJDJLITMCL-VIFPVBQESA-N 277.751 3.751 30 50 CHEA N#Cc1c2ccccc2nn1-c1ccc(Cl)cc1 196359667 BVEUUQBVCLKDDM-UHFFFAOYSA-N 253.692 3.551 30 50 CHEA COc1ccc(NC(=O)N[C@H](C)C2=CCCCC2)cc1C#N 96153533 UQGHKWXWZZETJR-GFCCVEGCSA-N 299.374 3.577 30 50 CHEA C#CCO[C@H](C)c1nc(-c2ccc(SCC)cc2)no1 296657355 DWNRRLQGWQPYCQ-LLVKDONJSA-N 288.372 3.559 30 50 CHEA C=CCSC1=N/C(=C\c2cccc(OC)c2)C(=O)S1 3001175 DWTSQJHMLZFKMG-XFXZXTDPSA-N 291.397 3.585 30 50 CHEA C=CC1(CC(=O)Nc2c(C)ccn3ncnc23)CCCCC1 905727013 KARMEPZYMLSLED-UHFFFAOYSA-N 298.390 3.503 30 50 CHEA C=CCNC(=O)Nc1cc(Cl)c(Cl)cc1Cl 2171697 OZQZNJASOZUXNR-UHFFFAOYSA-N 279.554 3.954 30 50 CHEA C#CCOc1ccc(C(=O)Nc2ccccc2CC)cc1 6747048 KCAOELJDJLUVPF-UHFFFAOYSA-N 279.339 3.513 30 50 CHEA O=C1C=CN(C(=O)Oc2ccccc2)[C@@H](c2ccccc2)C1 38295684 DWAGSDOFLIDBFX-QGZVFWFLSA-N 293.322 3.715 30 50 CHEA Cc1cccc(NC(=O)c2ccc(C#N)cc2F)c1C 4839970 BTSCQKGYTPMVIP-UHFFFAOYSA-N 268.291 3.567 30 50 CHEA CC1(C#N)CCN(C(=O)NCCC2=CCCCCC2)CC1 334611651 WBEOKESLKPCHEZ-UHFFFAOYSA-N 289.423 3.602 30 50 CHEA N#Cc1ccc(-c2ccccc2C(=O)O)cc1Cl 534630502 GXXRTYOTXXRDLB-UHFFFAOYSA-N 257.676 3.577 30 50 CHEA N#Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 445359 MSOLMJNUTYCIQM-UHFFFAOYSA-N 263.275 3.550 30 50 CHEA COc1ccccc1/C=C/C(=O)c1ccc(F)cc1 5073007 ISLMFUGUMWAREC-DHZHZOJOSA-N 256.276 3.730 30 50 CHEA C=CCc1cc(C(=O)Nc2ccccc2F)ccc1OC 14398800 JYCSSOOFUXZOJR-UHFFFAOYSA-N 285.318 3.815 30 50 CHEA CCCCCCNC(=O)C[C@H](CC#N)c1ccccc1 252491627 LOSYDHJIHCQCLY-INIZCTEOSA-N 272.392 3.770 30 50 CHEA N#Cc1ncc(C(F)(F)F)cc1Sc1ccccc1N 2567105 RIYAVBCWDKJNNO-UHFFFAOYSA-N 295.289 3.705 30 50 CHEA Cc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 3897280 WDFJWHWYPOZAQG-MDWZMJQESA-N 265.356 3.957 30 50 CHEA CCc1ccc(C(=O)C[n+]2cccc3cc(C)ccc32)cc1 22014532 KWSYEUCKUSQXLJ-UHFFFAOYSA-N 290.386 3.881 30 50 CHEA C=CCOc1ccccc1CN(CCC)CC1CC1 23282135 OWIUEYZLRKULIF-UHFFFAOYSA-N 259.393 3.873 30 50 CHEA CC1(C)OB(C2=CC(=O)C[C@H](c3ccccc3)C2)OC1(C)C 208396169 YNMGDXPCHRVUDM-CQSZACIVSA-N 298.191 3.691 30 50 CHEA CC(C)CCn1cc(-c2cc(C#N)n(C(F)F)c2)cn1 426495637 OKXRMSZGEKRAAJ-UHFFFAOYSA-N 278.306 3.664 30 50 CHEA CC[C@@H](C)Oc1ccc(C(=O)Nc2ccccc2C#N)cc1 10288005 SAZUOYHLVYXULN-CYBMUJFWSA-N 294.354 3.988 30 50 CHEA C[C@@H]1CCC[C@](C#N)(NC(=O)c2ccc(Cl)c(F)c2)C1 155436460 XYIFVSJWYVTAAU-BMIGLBTASA-N 294.757 3.681 30 50 CHEA CC(C)=C[C@@H]1[C@H](C(=O)N[C@@]2(C#N)CCC[C@@H](C)C2)C1(C)C 252515219 HWZUYTMXTHSULC-ADAWSYLGSA-N 288.435 3.813 30 50 CHEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 253498980 RSIHSRDYCUFFLA-VEAXJEOVSA-N 286.415 3.655 30 50 CHEA in-vitro CC[C@H](CC#N)N[C@@H](C)CC[C@@H]1CC1(Cl)Cl 583651191 ISHIJTHFJVUHCB-HBNTYKKESA-N 263.212 3.631 30 50 CHEA C=C[C@H](C(=O)N1CCC[C@@H](C(F)(F)F)C1)c1ccccc1 952994092 PJJUPUMXKNIWQS-KGLIPLIRSA-N 297.320 3.757 30 50 CHEA CN1C=CC(=CC=C2C=CC=CC2=O)c2ccccc21 1849147894 SPUYYCFQLHACCM-UHFFFAOYSA-N 261.324 3.655 30 50 CHEA O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc21 2539285 UORKIKBNUWJNJF-UHFFFAOYSA-N 258.276 3.928 30 50 CHEA biogenic,in-vitro CC1CCC(=CC(=O)N[C@]2(C#N)CCC[C@@H](C)C2)CC1 170629588 CCXLDFWXFCXZPN-DTLKIFBZSA-N 274.408 3.712 30 50 CHEA Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C#N)cc1C 5292570 SJJMKNWDZZOTBG-CQSZACIVSA-N 294.354 3.581 30 50 CHEA N#CCCN(C(=O)Nc1ccccc1)c1ccccc1 1569028 OPNCHZPQWWKHEM-UHFFFAOYSA-N 265.316 3.639 30 50 CHEA C=CCOc1ccc(CNCc2ccccc2)cc1OCC 6355074 BPEMSOJTVPITJU-UHFFFAOYSA-N 297.398 3.940 30 50 CHEA CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1C#N 6702745 MWRJNSFVUNSSAO-KRWDZBQOSA-N 294.354 3.663 30 50 CHEA N#Cc1c(CN2CCC[C@H]3CCCC[C@H]32)cn2ccccc12 230114726 YYRLZABUYCDBIF-CRAIPNDOSA-N 293.414 3.966 30 50 CHEA Cc1ccc2c(c1C)N(C(=O)c1cc(C#N)oc1C)CCC2 332068473 UJXUUSKUEREVSF-UHFFFAOYSA-N 294.354 3.670 30 50 CHEA O=C(c1ccc(Cl)cc1)[C@@H]1O[C@H]1C(Cl)(Cl)Cl 71771532 YAIYJBDYMUOYEZ-DTWKUNHWSA-N 299.968 3.660 30 50 CHEA C=C(C)C[C@@H](C)C(=O)NCc1cccc(-c2cnco2)c1 585127282 WBIDJUOQXNDFNH-CYBMUJFWSA-N 284.359 3.560 30 50 CHEA COCc1csc(CN[C@@H](C)c2cccc(C#N)c2)c1 594728368 NHUJYVPPIKNYBN-LBPRGKRZSA-N 286.400 3.617 30 50 CHEA CCOC(=O)c1ccc(N/C=C/C(=O)c2ccccc2)cc1 296007 ZBXKMWVNOQQKLF-OUKQBFOZSA-N 295.338 3.672 30 50 CHEA Cc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C#N)c1C 5404520 MYIQEPBCYDRUIQ-AWEZNQCLSA-N 294.354 3.581 30 50 CHEA Cc1ccc(N/C(=N/N)c2ccc3ccccc3n2)c(C)c1 6795660 YYQKBDJEEMKRMK-UHFFFAOYSA-N 290.370 3.584 30 50 CHEA Cc1nnc(-c2ccccc2-c2ccccc2C#N)o1 96179778 FNBPPVPFTKXVHC-UHFFFAOYSA-N 261.284 3.584 30 50 CHEA C=CCNC(=O)[C@H]1CC2c3ccccc3C1c1ccccc12 2500792 JFSZAPMLZVPJDQ-XBMUEBEBSA-N 289.378 3.586 30 50 CHEA CC(C)Cc1nc(C#N)c(NCc2ccc(F)c(F)c2)o1 227155046 BANTXXKJDLZYGG-UHFFFAOYSA-N 291.301 3.635 30 50 CHEA CC(C)CC(C1=C(O)CCCC1=O)C1=C(O)CCCC1=O 4381042 RAZSTLIPGVZKEL-UHFFFAOYSA-N 292.375 3.779 30 50 CHEA N#Cc1ccc(C(=O)Nc2ccccc2Cl)c(F)c1 4840601 NQKQMDAHNGTQIX-UHFFFAOYSA-N 274.682 3.603 30 50 CHEA O=C1C(O)=C(c2ccccc2Cl)C(=O)c2ccccc21 6494008 WVUMSVKCBDPLOM-UHFFFAOYSA-N 284.698 3.688 30 50 CHEA CC(C)Cc1cc(-c2ccc(F)cc2)c(C#N)c(N)n1 19732252 JYZIDKCPPCXZDY-UHFFFAOYSA-N 269.323 3.540 30 50 CHEA N#Cc1nccnc1-c1ccccc1OCc1ccccc1 32578094 HJIYKLBQAHJXDM-UHFFFAOYSA-N 287.322 3.594 30 50 CHEA CCOc1ccccc1N/C=C/C(=O)c1ccc(OC)cc1 305520 OAEOQHSVNBHTQH-OUKQBFOZSA-N 297.354 3.902 30 50 CHEA CSc1ccccc1C(=O)Nc1ccc(CC#N)cc1 2877643 OBHIVUCUKPTDKW-UHFFFAOYSA-N 282.368 3.727 30 50 CHEA CC(C)(C)/C(O)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F 4807294 GCTMXWUUEYFTEL-PLNGDYQASA-N 296.182 3.876 30 50 CHEA in-vitro C=CCOc1cccc(C(=O)N2CCCc3ccccc32)c1 6701082 HWLISIHDNGNIAT-UHFFFAOYSA-N 293.366 3.844 30 50 CHEA C=CCSc1nnc(-c2ccco2)n1-c1ccccc1 6745279 JVBNGULRHTULTF-UHFFFAOYSA-N 283.356 3.805 30 50 CHEA C=CCN(CC=C)C(=O)Nc1c(C)cccc1CC 397155 DYNHPEOKMMCNRG-UHFFFAOYSA-N 258.365 3.763 30 50 CHEA C[C@H]1C[C@@H](C)C[C@H](NC(=O)Nc2cccc(C#N)c2)C1 352558191 BWESHQGMWSQUFY-JYAVWHMHSA-N 271.364 3.504 30 50 CHEA CC(C)(C)OC(=O)N[C@](C)(CS)Cc1ccc(F)cc1 685950687 VRESCPDIRZALFS-HNNXBMFYSA-N 299.411 3.581 30 50 CHEA Cc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 5073025 RCNSWQYZHLVEQQ-ZHACJKMWSA-N 267.284 3.799 30 50 CHEA CC(C)[C@@H]1CC[C@@H]2C[C@@H]3O[C@@]34CC[C@@H](CC(=O)[C@@H]12)C4 101141781 VSBUDEPPTQGEIN-FGBAQLTPSA-N 262.393 3.585 30 50 CHEA N#Cc1ccc(SCCCn2ccnc2)c(Cl)c1 180438352 IXBFCAYBBKRMDT-UHFFFAOYSA-N 277.780 3.591 30 50 CHEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CCC2=O 253502176 LUJVUUWNAPIQQI-RTYCURFASA-N 284.399 3.863 30 50 CHEA in-vitro C=C(C)[C@@H]1CC[C@H](C)O[C@@H]1c1ccc2c(c1)OCO2 12654031 WDZGUUIUJGFBQD-DETPVDSQSA-N 260.333 3.848 30 50 CHEA biogenic C#CCN(CC=C)Cc1nc(-c2cccc(C)c2)oc1C 14965711 SKBLSZNABHUYHK-UHFFFAOYSA-N 280.371 3.580 30 50 CHEA CC1(C)OB([C@H](c2ccccc2)C2CC2)OC1(C)C 2325903601 LPRSWHZLECLICP-CQSZACIVSA-N 258.170 3.812 30 50 CHEA N#CC1(c2ccccc2)CCN(Cc2ccccc2)CC1 155671 AUBONLVMDCVPQE-UHFFFAOYSA-N 276.383 3.744 30 50 CHEA in-vitro N#CC(C#N)[C@@H](CC(=O)c1cccs1)c1ccccc1 3898597 YNOJQWPBNUHADO-AWEZNQCLSA-N 280.352 3.768 30 50 CHEA C=CCOc1ccccc1NC(=O)c1cccs1 9815017 NWDZGOUJBLPJSC-UHFFFAOYSA-N 259.330 3.565 30 50 CHEA CC1(C)OB(c2ccc(-c3ccccc3)s2)OC1(C)C 169747251 BOTJOCNWKJVWRR-UHFFFAOYSA-N 286.205 3.714 30 50 CHEA Cc1ccc2ncnc(NCc3cc(C#N)ccc3F)c2c1 170643006 VYMBLNSILFBWRD-UHFFFAOYSA-N 292.317 3.561 30 50 CHEA COc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1O 4252721 DYKSORHKUYMVFH-JXMROGBWSA-N 288.730 3.950 30 50 CHEA CCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO 44417309 KFQUQCFJDMSIJF-DLBZAZTESA-N 287.488 3.758 30 50 CHEA O=C1/C(=C\Nc2ccc([N+](=O)[O-])cc2)Sc2ccccc21 100479618 XDLIBYCMBFEMAR-NTEUORMPSA-N 298.323 3.837 30 50 CHEA Cc1sc2ncnc(NN=Cc3cccs3)c2c1C 245241345 ASKASIPSPQHLCS-UHFFFAOYSA-N 288.401 3.816 30 50 CHEA O=C1/C(=C/c2ccc(O)c(Cl)c2)Oc2ccccc21 299738311 SYZIXDDBJMMCQR-ZSOIEALJSA-N 272.687 3.662 30 50 CHEA O=C(c1c(F)cc(C(F)(F)F)cc1F)C(F)(F)F 725239996 RUIYTWSLUXUTOA-UHFFFAOYSA-N 278.098 3.729 30 50 CHEA N#Cc1ccccc1Oc1ccnc(C2CCCC2)n1 2325733652 XXCRBWHMRBLYKC-UHFFFAOYSA-N 265.316 3.798 30 50 CHEA N#Cc1ccc(-c2nc3ccccc3s2)cc1C#N 2565427 ZRIIKSZIELTYKB-UHFFFAOYSA-N 261.309 3.707 30 50 CHEA CC[C@]1(C)C[C@@](CC#N)(c2ccccc2OC)CCO1 171720 OUPPYFQFNVASQA-SJORKVTESA-N 273.376 3.826 30 50 CHEA CC(C)(C#N)[C@@H](OC(=O)c1ccco1)c1ccccc1 185631 BPTBYXVTLRUBQO-AWEZNQCLSA-N 269.300 3.727 30 50 CHEA CCCCCCCNC(=O)c1ccc(C)c([N+](=O)[O-])c1 100719643 AVYFHWIJBQASRX-UHFFFAOYSA-N 278.352 3.603 30 50 CHEA CC[C@H](CN[C@H]1CCC[C@@H](C#N)C1)Oc1ccccc1C 248920211 WOCTYTPMHIFFII-IXDOHACOSA-N 286.419 3.824 30 50 CHEA C=CC[N@+]1(C)C[C@H](C)/C(=N\Nc2ccccc2)C[C@H]1C 252460596 GPOJJAKGYOUCID-LQZXKOEOSA-N 272.416 3.515 30 50 CHEA CC1CCC(=CC(=O)N[C@@]2(C#N)CCC[C@H](C)C2)CC1 170629587 CCXLDFWXFCXZPN-HUUYTVAOSA-N 274.408 3.712 30 50 CHEA N#Cc1ccccc1CN1CCCC[C@H]1c1nccs1 195364681 FBPXLYCRASJMIJ-HNNXBMFYSA-N 283.400 3.742 30 50 CHEA O[C@](CC#CN1CCCCC1)(c1ccccc1)C1CCCC1 1143972 ITIPTZXAGHWGEB-HXUWFJFHSA-N 297.442 3.901 30 50 CHEA N#Cc1cc(N)ccc1Sc1ccc(Cl)cc1 1383081 RXFCFVUSGXCZPN-UHFFFAOYSA-N 260.749 3.945 30 50 CHEA CCCCOC(=O)N(CCC)OC(=O)Nc1ccccc1 3155004 OKHKHDXVIZSCBR-UHFFFAOYSA-N 294.351 3.799 30 50 CHEA Cc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)s1 4713033 YCILUQVIRMVIOQ-CMDGGOBGSA-N 273.313 3.861 30 50 CHEA C=CCOc1c(CCC)cc(C(=O)O)c(C)c1CC 33610680 NCUCDFZBAOBFRB-UHFFFAOYSA-N 262.349 3.773 30 50 CHEA Cc1ccc2ncnc(N[C@H](C)c3cccc(C#N)c3)c2c1 170644292 TVEQKGVYRYUUIS-CYBMUJFWSA-N 288.354 3.983 30 50 CHEA O=C1C=CC=C/C1=C/C=C1/OC=CC2=C1CCCC2 409415895 IVROPHVIKAMADU-WXYRWYTRSA-N 252.313 3.906 30 50 CHEA CCCC[C@@H](Nc1ccc(C#N)cn1)c1cccnc1 1506396723 VOMKSPXQEXJVTP-OAHLLOKOSA-N 266.348 3.692 30 50 CHEA Cc1nc([C@@H](C)N(C)Cc2cccc(C#N)c2)c(C)s1 65493477 AMMZGIJQQUNSMW-LLVKDONJSA-N 285.416 3.825 30 50 CHEA O=C(C1=CC=C[C@@H]1C(=O)c1ccccc1)c1ccccc1 96515462 RWBSARGBEDGWIH-INIZCTEOSA-N 274.319 3.865 30 50 CHEA C=CCn1c(-c2ccc(C)cc2Cl)n[nH]c1=S 8306602 LZLJBOBKQPCCCB-UHFFFAOYSA-N 265.769 3.756 30 50 CHEA O=C1CCCC/C1=N/Nc1ccc(CN2CCCCC2)cc1 22781450 GILTUMCHNNFUPK-JZJYNLBNSA-N 299.418 3.584 30 50 CHEA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)[C@@H]4O[C@@H]4[C@@]3(C)[C@@H]1CC2 25544856 AELKZYLQKXEYRL-YDYJPCBBSA-N 288.431 3.976 30 50 CHEA Cc1c(C#N)c(=NC[C@]23CCCC[C@@H]2C3)[nH]c2ccccc12 1875337026 NKZUUVNOJIULSJ-AUUYWEPGSA-N 291.398 3.829 30 50 CHEA CCc1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1 8126791 JYASWSHOWFVCJY-UHFFFAOYSA-N 292.382 3.886 30 50 CHEA CC(C)(C)OC(=O)c1ccc(Oc2ccccc2C#N)nc1 2325864979 IAIGLBRFROZAFX-UHFFFAOYSA-N 296.326 3.701 30 50 CHEA CC(C)NC(=O)c1ccccc1Sc1ccccc1C#N 1382464 FURNYMRBJGXQEO-UHFFFAOYSA-N 296.395 3.848 30 50 CHEA C=CCNC(=S)Nc1ccccc1-c1ccccc1 2994599 MDQJGGKECVDEQY-UHFFFAOYSA-N 268.385 3.826 30 50 CHEA C=CCOc1ccc(NC(=O)C2CCCCC2)cc1 6745917 RFYJADPBWVCXNE-UHFFFAOYSA-N 259.349 3.770 30 50 CHEA C=CCOc1cccc(NC(=O)[C@@H](C)Oc2ccccc2)c1 12137964 MDHJZQLTOYATIK-CQSZACIVSA-N 297.354 3.657 30 50 CHEA CCCCCCCCCCCCCN(CCO)CCO 100077080 PGNNMVAZUOZRSM-UHFFFAOYSA-N 287.488 3.584 30 50 CHEA in-vitro CC[C@H](CN[C@@H]1CCC[C@H](C#N)C1)Oc1ccccc1C 170596337 WOCTYTPMHIFFII-GVDBMIGSSA-N 286.419 3.824 30 50 CHEA N#Cc1ccc(NCc2ccc(F)c(C(F)(F)F)c2)cn1 1875252366 HZAIIGXDSRHKMH-UHFFFAOYSA-N 295.239 3.723 30 50 CHEA COc1ccc(OC)c(/C=C2\CCc3ccccc3C2=O)c1 1628696 SUTYWHROSNPLDQ-SDNWHVSQSA-N 294.350 3.916 30 50 CHEA COc1cccc(C(=O)/C=C/Nc2cc(C)ccc2O)c1 13755411 KACTVXHQTLEWGD-CMDGGOBGSA-N 283.327 3.518 30 50 CHEA CC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N 169563971 CWFGVWZPAUKMCC-UHFFFAOYSA-N 287.322 3.614 30 50 CHEA N#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@@H]4[C@@H]5C=C[C@@H]6[C@@H]5[C@@H]([C@H]43)[C@@H]2[C@H]16 253614280 OGHCMZRVEOKIBU-UEMWRVNYSA-N 290.410 3.626 30 50 CHEA C/C(=N\Nc1cc(C)nc(C)n1)[C@H]1C[C@H]1c1ccccc1 585145944 AJCDGVJEVHKQMV-QZZQKYANSA-N 280.375 3.685 30 50 CHEA COc1ccc(C(=O)C[C@@H](C#N)c2ccc(OC)cc2)cc1 259291 SOTWSEPIXMUMOY-HNNXBMFYSA-N 295.338 3.584 30 50 CHEA biogenic Cc1cccc2cc(/C=C/C(=O)c3cccs3)c(=O)[nH]c12 4816292 HUNMYDFTYODYAC-BQYQJAHWSA-N 295.363 3.794 30 50 CHEA CCCCCCCCN(CC)C(=O)CN(CC)CC 101014473 LIUQTBNSWNHLDL-UHFFFAOYSA-N 270.461 3.537 30 50 CHEA CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO 49780096 RBEJCQPPFCKTRZ-LHMZYYNSSA-N 285.472 3.534 30 50 CHEA in-vitro C#CCCC1(CCC(=O)Nc2cnc3ccccc3c2)N=N1 952883526 USZIJWPRWWSXJG-UHFFFAOYSA-N 292.342 3.529 30 50 CHEA C=C(C)COc1ccc2c(CC)cc(=O)oc2c1C 452946 UDDAUZMDZDUXOH-UHFFFAOYSA-N 258.317 3.619 30 50 CHEA CCOc1ccc(/C=N/c2ccc(C#N)cc2)cc1 588062 YFZISFITJTVAET-LDADJPATSA-N 250.301 3.708 30 50 CHEA in-vitro Cc1ccc(/C=N/Nc2cccc3cccnc23)c(O)c1 4991756 ZBJPAPFVFRJLEQ-YBFXNURJSA-N 277.327 3.695 30 50 CHEA CC(C)CCNC1=CC(=O)C[C@H](c2ccccc2)C1 17489038 UIUGNECNLFIJLY-OAHLLOKOSA-N 257.377 3.653 30 50 CHEA C[C@@H](Nc1nc(Cl)c(C#N)s1)c1ccc(C#N)cc1 235216244 CNRAATZTKBZAJX-MRVPVSSYSA-N 288.763 3.713 30 50 CHEA CC#CCn1ccc(-c2cccc(-c3ncccc3F)c2)n1 20863706 JFIADZVGHZSQLL-UHFFFAOYSA-N 291.329 3.775 30 50 CHEA N#CCCCSCc1noc(C2CCCCC2)n1 190983049 KTZPBAPDUWSULT-UHFFFAOYSA-N 265.382 3.654 30 50 CHEA CC(C)(c1ccccc1)c1ccc(OC[C@@H]2CO2)cc1 1850278 MHTUIBIYJWEQKA-QGZVFWFLSA-N 268.356 3.790 30 50 CHEA O=C(O/N=C1/CCSc2ccccc21)c1ccccc1 4190167 SEOABUFODNEWOK-VKAVYKQESA-N 283.352 3.744 30 50 CHEA O=C(/C=C/Nc1cc(Cl)ccc1O)c1ccccc1 436538 XEYLZRUMMNMJLW-CMDGGOBGSA-N 273.719 3.854 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]21C 1482123 ICTXHFFSOAJUMG-WAPOTWQKSA-N 298.426 3.637 30 50 CHEA biogenic C=CCNCc1ccc(OCc2ccccc2)c(OC)c1 6702505 WGRGEPJYMGHQTR-UHFFFAOYSA-N 283.371 3.550 30 50 CHEA C=C(C)COc1ccc(-c2nc(-c3ccccn3)no2)cc1 12379179 UOPIRCJNHWTDIN-UHFFFAOYSA-N 293.326 3.754 30 50 CHEA CN(C)C(=O)c1ccc(-c2ccc(C(C)(C)C#N)cc2)cc1 426443434 RYFBHONTTVYUOC-UHFFFAOYSA-N 292.382 3.857 30 50 CHEA C=C(C)C[C@@H](C)C(=O)N1CC2(CCC2)[C@H]1c1cccnc1 585126905 KXGOYPJTOUKQEB-GDBMZVCRSA-N 284.403 3.738 30 50 CHEA C=C(C)COc1ccc(C(=O)Nc2ccccc2)cc1 12138003 BGEQNRRTLASZGP-UHFFFAOYSA-N 267.328 3.894 30 50 CHEA Cc1cnc([C@H](C)/N=C(/O)c2ccc(C(C)C)nc2)o1 330702923 INUCGAYZUDERED-NSHDSACASA-N 273.336 3.567 30 50 CHEA Cc1ccc2cc(B3OC(C)(C)C(C)(C)O3)sc2c1 1772717301 QESIHZFXQMXFGL-UHFFFAOYSA-N 274.194 3.509 30 50 CHEA C=CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S 4953454 JLFXHSVZYUCRRR-DHZHZOJOSA-N 295.816 3.727 30 50 CHEA N#CCc1ccc(Cl)c(OC(F)F)c1Cl 263623531 IGOPTOOETCAJSH-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA Cc1ccc([C@@H]2CC(=O)C=C(NCC(C)C)C2)cc1 17369983 SPVNJNOQQGJPTQ-HNNXBMFYSA-N 257.377 3.571 30 50 CHEA C=CCSC1=N/C(=C\c2sccc2C)C(=O)S1 3001806 PMEYLUCHFDVPIB-CLFYSBASSA-N 281.427 3.946 30 50 CHEA CCc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C 19520997 COHDQXVMJVJVOX-UHFFFAOYSA-N 271.751 3.727 30 50 CHEA Cc1cc(C#N)nc(N2CCC[C@@H]2c2ccc(Cl)cc2)n1 286006387 DTRZIFSSASZLIG-OAHLLOKOSA-N 298.777 3.652 30 50 CHEA CC[C@H](C)OC/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1 328611820 MSWNPMDBHXKZCM-YSVLISHTSA-N 291.391 3.536 30 50 CHEA CCc1cc(C(=O)NC2(C#N)CC2)sc1-c1ccccc1 593996344 PRRSCCYPXXVPOV-UHFFFAOYSA-N 296.395 3.763 30 50 CHEA COc1ccc(O)c(C(=O)/C=C/c2ccc(Cl)cc2)c1 6736027 AOJRQRFPKBBMPX-XBXARRHUSA-N 288.730 3.950 30 50 CHEA Cc1ccc(C#N)c(Oc2ccc(Br)cc2)n1 16578522 JOPCYUBFKCIGCQ-UHFFFAOYSA-N 289.132 3.817 30 50 CHEA C=CCOc1cccc(CNCCc2ccccc2)c1 19797568 XSLOUSTZJWVELE-UHFFFAOYSA-N 267.372 3.584 30 50 CHEA CCCCCCCCCCC[C@H]1CC(=O)NC(=O)[C@@H]1C#N 100721573 GOWVTRFLZJNOFW-LSDHHAIUSA-N 292.423 3.710 30 50 CHEA COc1ccc(C(=O)/C=C(\C)c2ccc(OC)cc2)cc1 4701569 WGRIEPVIFFQACJ-OUKQBFOZSA-N 282.339 3.990 30 50 CHEA CC(C)CN(Cc1ccsc1)C(=O)c1cccc(C#N)c1 65370822 HXGDKAXCMPBWKJ-UHFFFAOYSA-N 298.411 3.918 30 50 CHEA CCCc1n[nH]c2c1/C(=N\O)C[C@@H](C[C@H](C)SCC)C2 104423912 BUXDUGLGKALBHG-FMVACOBOSA-N 295.452 3.635 30 50 CHEA N#Cc1cc(CNCc2cccc(C(F)(F)F)c2)cs1 1461013924 NKFYKFOABRUODU-UHFFFAOYSA-N 296.317 3.928 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccccc2)cc1OC 3921798 LSHZPTCZLWATBZ-CSKARUKUSA-N 268.312 3.600 30 50 CHEA biogenic COc1ccc(/C=C/C(=O)c2cccs2)c(OC)c1 4854926 FSCVMQMQVJOKED-SOFGYWHQSA-N 274.341 3.661 30 50 CHEA CCOc1ccc(NC2=C(Cl)C(=O)C[C@@H](C)C2)cc1 5196995 HGNFTFDTZORBBW-JTQLQIEISA-N 279.767 3.947 30 50 CHEA C=C(C)COc1ccc(C(=O)N2CCC[C@@H]2CC)cc1 55211791 QGYPNCVWHRPSGI-HNNXBMFYSA-N 273.376 3.656 30 50 CHEA CC1(C)OB(c2cc(Cl)ccc2C2CC2)OC1(C)C 169968864 MMIBKEZCCKOPLS-UHFFFAOYSA-N 278.588 3.517 30 50 CHEA in-vitro N#CC1(c2ccc(-c3nc([C@@H]4CCCS4)no3)cc2)CC1 274180192 PMDTZNPIGDYBHG-ZDUSSCGKSA-N 297.383 3.860 30 50 CHEA CC#CC(=O)N(Cc1ccccc1-c1ccccn1)C(C)C 1875376619 DCYWFFPHDRBJGK-UHFFFAOYSA-N 292.382 3.509 30 50 CHEA CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccco2)cc1 184994 SSUHTESKIHNANY-OFJXCKHESA-N 267.328 3.641 30 50 CHEA C=CCc1ccccc1OCCCCN1CCCC1 3461061 XOSNMLBMTVINPR-UHFFFAOYSA-N 259.393 3.670 30 50 CHEA C=CCNCc1cccn1-c1sc2c(c1C#N)CCCC2 3665950 OCHJVTCSWXXNFA-UHFFFAOYSA-N 297.427 3.565 30 50 CHEA C=C(C)COc1ccc(C(=O)Nc2ccccc2OC)cc1 6745119 SORVDZBFGXIZJS-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA Cc1n[nH]c2c1[C@@H](c1ccoc1)C1=C(CC(C)(C)CC1=O)N2 6953319 YQOOTGPVAAPDOA-CQSZACIVSA-N 297.358 3.512 30 50 CHEA O=[N+]([O-])c1ccc(/N=C/c2ccc(Br)o2)cc1 12428971 NHLLCDZPGMCDQM-NTUHNPAUSA-N 295.092 3.701 30 50 CHEA CC(C)[C@@H]1c2ccccc2CCN1c1ncccc1C#N 594582881 MWEWWUGALWVHQS-QGZVFWFLSA-N 277.371 3.713 30 50 CHEA C#Cc1cncc(C(=O)N[C@H](CC(C)C)c2ccccc2)c1 253417798 MOEIZUJLAMUVLH-GOSISDBHSA-N 292.382 3.580 30 50 CHEA N#Cc1ccc(NCc2cccc(C(F)(F)F)c2F)cn1 1875300226 SCIXSJGGVHGODJ-UHFFFAOYSA-N 295.239 3.723 30 50 CHEA CC(C)(C#N)N(Cc1ccccc1)Cc1ccccc1 148539286 MLMOHEGEOSPTOZ-UHFFFAOYSA-N 264.372 3.991 30 50 CHEA CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 1697652 RGOVYLWUIBMPGK-UHFFFAOYSA-N 293.407 3.768 30 50 CHEA endogenous,world CCc1cnccc1[C@@H](C)NCc1ccc(F)c(C#N)c1 361134880 JASDSKHLYBWNSH-GFCCVEGCSA-N 283.350 3.506 30 50 CHEA N#Cc1ccsc1NC(=O)CSC1CCCCC1 5705298 QJOYYLGWPOYFCC-UHFFFAOYSA-N 280.418 3.624 30 50 CHEA CC(C)CC[C@@H]1C[C@H]1C(=O)Nc1ccccc1C#N 12382194 SSBUZOOIRWMMGG-TZMCWYRMSA-N 256.349 3.569 30 50 CHEA C[Si](C)(C)C#Cc1cc2c(Cl)ncnc2s1 1857779354 IXJBLFCQXVTYPZ-UHFFFAOYSA-N 266.829 3.574 30 50 CHEA Cc1ccc(C(=O)/C=C\Nc2ccc(Cl)cn2)cc1 15686562 OSESGYKFSNGMFI-HJWRWDBZSA-N 272.735 3.852 30 50 CHEA CC(C)c1ccc(-c2c(C#N)c(N)nc3c2CCC3)cc1 19771578 NKJVIFLLTFDBNV-UHFFFAOYSA-N 277.371 3.815 30 50 CHEA CC1(C)OB(Cc2cccc(C(F)(F)F)c2)OC1(C)C 169745920 JMTFZFYCYAHNQN-UHFFFAOYSA-N 286.102 3.879 30 50 CHEA in-vitro C=C/C(O)=N/[C@H](C)c1ccc(C(F)(F)F)nc1Cl 328597429 HDITUXKGKMKWAJ-ZCFIWIBFSA-N 278.661 3.957 30 50 CHEA CC#CC(=O)N(CC)[C@@H](c1ccccc1)c1ccc(F)cc1 1875363177 ZCPKYLPVWTVURM-IBGZPJMESA-N 295.357 3.787 30 50 CHEA Cc1cc(C(F)(F)F)ccc1C(=O)N1CCCC[C@H]1C#N 1875374321 KGXXBWWRFIVWHY-LBPRGKRZSA-N 296.292 3.532 30 50 CHEA CN(C)c1ccc(N/C=C/C(=O)c2ccccc2)cc1 100450966 NZADGJKUXBUGCH-OUKQBFOZSA-N 266.344 3.561 30 50 CHEA aggregator CC(C)C(=O)Nc1ccccc1NC1=CC(=O)C[C@@H](C)C1 5211723 VUMJDQRTCQBHGW-LBPRGKRZSA-N 286.375 3.576 30 50 CHEA C/C(=C\C(=O)c1ccccc1)NCc1ccc(F)cc1 18143619 VHRXZDBHDSLGQY-ACCUITESSA-N 269.319 3.702 30 50 CHEA O=C(Nc1ccccc1C#Cc1ccccc1)c1ccco1 51833 LLRADAKZPZZTLY-UHFFFAOYSA-N 287.318 3.932 30 50 CHEA C=CCN(C(=O)c1ccccc1)c1ccc(OC)cc1 434893 CVOWBCFITFZKFG-UHFFFAOYSA-N 267.328 3.528 30 50 CHEA C#CC(CC)(CC)NC(=O)c1csc(C)c1CC 4749697 XSRROTCXWATNNM-UHFFFAOYSA-N 263.406 3.541 30 50 CHEA CC(C)[C@H](C)CC1=C(O)C(=O)c2ccccc2C1=O 100685371 MNTFGPTUJSZCLY-SNVBAGLBSA-N 258.317 3.560 30 50 CHEA N#CCC(=O)N[C@@H](c1cccc(Cl)c1)C1CCCCC1 184384613 OVYSBSJGNHNFKT-MRXNPFEDSA-N 290.794 3.991 30 50 CHEA COc1cccc(C(=O)[C@@H](CCC#N)c2ccccc2)c1 1649116 JDUAUOIGNYOCGG-KRWDZBQOSA-N 279.339 3.965 30 50 CHEA C=CCNCCCCOc1c(C)cccc1CC=C 3000790 YNLJEINGZULHPN-UHFFFAOYSA-N 259.393 3.658 30 50 CHEA CC1=Cc2ccccc2[C@H](C)[C@](C)(Br)C1=O 4530515 SDADZVVKHSOCLV-HZMBPMFUSA-N 279.177 3.930 30 50 CHEA Cc1ccc(NC(=O)O/N=C\c2ccc(N(C)C)cc2)cc1 13113818 WJHVYQRWALIBIG-PDGQHHTCSA-N 297.358 3.644 30 50 CHEA O=[N+]([O-])c1ccc(S/N=C\c2ccccc2)cc1 104265190 MCPZKFPUXRBOLJ-UVTDQMKNSA-N 258.302 3.721 30 50 CHEA C=CCN(CC=C)C(=O)Nc1cccc(Cl)c1OC 397156 JWIFDCGPLIBHNU-UHFFFAOYSA-N 280.755 3.555 30 50 CHEA Cc1ccc(-c2cc(-c3cccs3)c(C#N)c(N)n2)nc1 71762144 REQDAUVFQVKXEV-UHFFFAOYSA-N 292.367 3.634 30 50 CHEA CC(C)(C)OC(=O)N[C@@](C)(CS)Cc1ccc(F)cc1 685950688 VRESCPDIRZALFS-OAHLLOKOSA-N 299.411 3.581 30 50 CHEA C=C(C)C[C@H](C)C(=O)N1CC2(CCC2)[C@@H]1c1cccnc1 585126907 KXGOYPJTOUKQEB-HOCLYGCPSA-N 284.403 3.738 30 50 CHEA C=CCSC1=N/C(=C\C=C\c2ccco2)C(=O)S1 12343933 CPXSSTSRVQBMDA-PGACXJNKSA-N 277.370 3.725 30 50 CHEA N#Cc1cnc2c(F)cc(Br)cc2c1Cl 12649532 JJPMRRDVDYXAKY-UHFFFAOYSA-N 285.503 3.661 30 50 CHEA CC(C)c1ncc(CN2CCCC(C)(C)[C@H]2C#N)s1 225587002 MYNUBURJCRZOGA-CYBMUJFWSA-N 277.437 3.781 30 50 CHEA C/C(=N\OCC1CC1)c1ccc(-c2ccncc2)cc1 2325746097 IDEQKRYMRQMSFT-CPNJWEJPSA-N 266.344 3.899 30 50 CHEA COc1ccc([C@H](CC#N)[C@@H]2CCOC(C)(C)C2)cc1 80259 RFPAQGZYPUHWHW-ZBFHGGJFSA-N 273.376 3.898 30 50 CHEA CC1=C(C)CC2=C(C1)C(=O)C1=C(CC(C)=C(C)C1)C2=O 399616 FIIMOJPPRCYMGC-UHFFFAOYSA-N 268.356 3.992 30 50 CHEA N#Cc1cccc(Oc2cccc3cccnc23)c1C#N 453402 DNQUCIGXUVEEIT-UHFFFAOYSA-N 271.279 3.770 30 50 CHEA CC[C@H](c1ccc(O)cc1)[C@@H](C#N)c1ccc(O)cc1 5925926 MUSZSITXXJNLPD-SJORKVTESA-N 267.328 3.899 30 50 CHEA O/N=C/c1cc(Cl)ccc1OCc1ccccc1F 6926919 KEKBECBIDVNXRO-CAOOACKPSA-N 279.698 3.866 30 50 CHEA C=CCN(CC=C)CCOc1cc(C)ccc1Cl 20272171 DFYJQFRVUDUKNZ-UHFFFAOYSA-N 265.784 3.701 30 50 CHEA O=C(/C=C/c1ccc2ccccc2n1)c1ccncc1 103235314 UJJUKZPBUMCSJZ-BQYQJAHWSA-N 260.296 3.526 30 50 CHEA in-vitro CC1(C)OB([C@@H]2C[C@H]2c2ccc(F)cc2)OC1(C)C 204621327 LVDGZAAGXPCWKJ-QWHCGFSZSA-N 262.133 3.775 30 50 CHEA CSCCC(O)=Nc1nc(-c2ccccc2)co1 328590173 FLOSPLQOEFWIHJ-UHFFFAOYSA-N 262.334 3.683 30 50 CHEA C=CCN(Cc1ccsc1)C(=O)[C@H]1CC=CCC1 1506416903 YRWDHMGFXWFPRC-AWEZNQCLSA-N 261.390 3.619 30 50 CHEA N#Cc1cccc(CSc2nc3ccccc3o2)c1 3596427 FOIXSGCUMBBRRS-UHFFFAOYSA-N 266.325 3.992 30 50 CHEA C=C(C)CN(CC)[C@H](C)Cc1ccc(OC)c(OC)c1 4989452 YNDYODVQQOMZEP-CQSZACIVSA-N 277.408 3.533 30 50 CHEA Brc1ccsc1/C=N/Nc1ccccc1 4088550 QGRZIPJWSUIILP-MDWZMJQESA-N 281.178 3.957 30 50 CHEA C=CCn1c(COc2ccc(Cl)cc2C)n[nH]c1=S 502603 NBZQHSIMJLTMAX-UHFFFAOYSA-N 295.795 3.668 30 50 CHEA in-vitro C=CCOc1cccc(C(=O)Nc2ccc(OCC)cc2)c1 2875822 AQLXCIORUYFNNX-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA C=CCOc1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1 2877958 LCAWVMIWYFFMAN-UHFFFAOYSA-N 295.338 3.706 30 50 CHEA O=C1C=C(O)C[C@@H](c2cccc(C(F)(F)F)c2)C1 138735993 VTLOBHLHXMJGIL-SECBINFHSA-N 256.223 3.594 30 50 CHEA C[C@H]1[C@@H](C#N)CN1C(c1ccccc1)c1ccccc1 196302456 FWCNLDUDKXUUDF-YOEHRIQHSA-N 262.356 3.620 30 50 CHEA CCOC(=O)c1ccc(N=Cc2cccs2)cc1 254399447 UUSZEESQASLVQW-UHFFFAOYSA-N 259.330 3.675 30 50 CHEA CCCc1noc2c1/C(=N\O)C[C@@H](C[C@@H](C)SCC)C2 13154762 WVAQCLFHSSAAFE-ARXFZMKXSA-N 296.436 3.900 30 50 CHEA C=C(Cl)COc1ccc2c3c(c(=O)oc2c1)CCCC3 4803698 BILZKYVSVPZBNI-UHFFFAOYSA-N 290.746 3.803 30 50 CHEA SCCCCCOc1ccccc1Br 4949747 DXLOEXCCGYIABG-UHFFFAOYSA-N 275.211 3.928 30 50 CHEA C=CCOc1ccc(C(=O)Nc2ccccc2OCC)cc1 8073572 JNHMEHYCJUUVPX-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA Cc1ccc(NC(=O)N2CCc3ccc(C#N)cc32)s1 225511842 ITKNEHJXUWUINJ-UHFFFAOYSA-N 283.356 3.523 30 50 CHEA CCc1n[nH]c(C)c1-c1ccc(C(C)(C)C#N)cc1 426497255 NOZYBRWGUNQTJE-UHFFFAOYSA-N 253.349 3.749 30 50 CHEA CCOc1cc(/C=N/O)ccc1OCc1ccc(C)cc1 13111888 ORZXAVVYGYBRFH-WOJGMQOQSA-N 285.343 3.781 30 50 CHEA O=C1C=C(Nc2ccc(NC3=CC(=O)CCC3)cc2)CCC1 580423 JNTGSSDHXGEQQX-UHFFFAOYSA-N 296.370 3.784 30 50 CHEA C=CCn1cc(CN[C@@H](C)c2ccc(C)c(C)c2)c(C)n1 55282258 FHAUMWKOROZUDQ-HNNXBMFYSA-N 283.419 3.845 30 50 CHEA CCCCCCCCCCNC(=O)n1ccnc1 124894814 GFOTUQYZFZIURC-UHFFFAOYSA-N 251.374 3.582 30 50 CHEA C#CCCC1(CCC(=O)N2C[C@@H]3CCCCCC[C@@H]32)N=N1 1616001544 MCPDFLRJSURSDH-GJZGRUSLSA-N 287.407 3.523 30 50 CHEA O=C1C=C(NC2CCCCC2)C[C@H](c2ccccc2)C1 3899608 VESAURMHFWYJAS-HNNXBMFYSA-N 269.388 3.939 30 50 CHEA CCOc1ccccc1C=C1C(=O)c2ccccc2C1=O 4050655 MGYOGWJFDFUXEH-UHFFFAOYSA-N 278.307 3.548 30 50 CHEA CCCCCCCCCC(=O)NCc1ccccn1 100720117 FMJXBGMZFXCNLD-UHFFFAOYSA-N 262.397 3.839 30 50 CHEA CCO[C@@H](C)c1ccc(-c2cccc(C#N)n2)cc1 1506401653 FNBNHHWIHCDDOA-LBPRGKRZSA-N 252.317 3.718 30 50 CHEA C=C(C)[C@@H]1CC[C@@H](C)O[C@@H]1c1ccc2c(c1)OCO2 12654026 WDZGUUIUJGFBQD-PVXIVEMSSA-N 260.333 3.848 30 50 CHEA biogenic Cc1ccc(CN/C=C/C(=O)c2ccc(C)cc2)cc1 4599860 UJAYPKKRNQRYRS-VAWYXSNFSA-N 265.356 3.790 30 50 CHEA CC1(C)C[C@@H]([C@@H](CC#N)Cc2ccccc2)CCO1 209711 XIDXZWBPVXHTDH-HOTGVXAUSA-N 257.377 3.964 30 50 CHEA C=CCOc1ccc(C(=O)Nc2ccc(OCC)cc2)cc1 2836304 CBYLVXLDYKIACW-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA C=CCCC(=O)N1CCC[C@@H](CCc2cccc(F)c2)C1 12595318 XIDIBDPTTXWWPH-INIZCTEOSA-N 289.394 3.963 30 50 CHEA C=CC[Si](CC=C)(c1ccccc1)c1ccccc1 195765618 ZODWTWYKYYGSFS-UHFFFAOYSA-N 264.444 3.622 30 50 CHEA in-vitro O=C(/C=C/c1ccccc1)O/N=C/c1ccc(Cl)cc1 87474 LHYGNEPQWCAIKH-BUJDNCMTSA-N 285.730 3.931 30 50 CHEA CCc1ccc([C@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1 1422973 SCHZGPWGOPCHMB-CQSZACIVSA-N 298.382 3.923 30 50 CHEA C#CCSc1ccccc1C(=O)Nc1ccc(F)cc1 2531670 CIEGSVGFGAFVBO-UHFFFAOYSA-N 285.343 3.803 30 50 CHEA CCOc1cc(C#N)ccc1OCc1ccccc1F 4813947 GBNRAPGRSOBUSN-UHFFFAOYSA-N 271.291 3.675 30 50 CHEA C[C@@]1(Nc2snc(Cl)c2C#N)CCC(F)(F)C1 2325767396 FGMUMAHWQFZIGW-SECBINFHSA-N 277.727 3.658 30 50 CHEA COc1cccc(N/C(S)=N\c2ccc(F)cc2)c1 258819 GHSABYPLKMNQKJ-UHFFFAOYSA-N 276.336 3.864 30 50 CHEA CC/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc(O)cc1 12384036 MIRCMPADDGVULU-SSZFMOIBSA-N 285.303 3.527 30 50 CHEA CCOc1ccc(N/C(S)=N\Cc2ccco2)cc1 13556176 DSSWDIISKIJCKO-UHFFFAOYSA-N 276.361 3.576 30 50 CHEA CC1(C)OC12[C@H]1CC[C@H]2c2c(F)c(F)c(F)c(F)c21 101049680 ZRGAVQMLSDVSLV-WDSKDSINSA-N 272.241 3.765 30 50 CHEA Cc1cc(/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)c(C)o1 328615404 YDASZRKNPFWPDJ-NVXWUHKLSA-N 299.370 3.979 30 50 CHEA C[C@@H](/N=C(/O)c1cscn1)c1nc(C(C)(C)C)cs1 330662958 WULNGSLJTNFJLJ-MRVPVSSYSA-N 295.433 3.963 30 50 CHEA O=C1/C(=C/c2ccc(O)c(F)c2)Oc2ccc(Cl)cc21 755592949 KRBPDYFIOWJICM-NSIKDUERSA-N 290.677 3.801 30 50 CHEA CCOC(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 131092 KORWUMFBBFSQIV-GZTJUZNOSA-N 298.298 3.522 30 50 CHEA CC(C)(C)c1csc(N/N=C/c2ccc(C#N)cc2)n1 4590934 SSOJDDNWCOHHCH-RQZCQDPDSA-N 284.388 3.758 30 50 CHEA O=[N+]([O-])/C(=N/Nc1ccccc1)c1ccc2ccccc2c1 4800335 BFOMBODDLXUPQD-HTXNQAPBSA-N 291.310 3.890 30 50 CHEA CO/N=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 43761167 MVKGDHBJUOEZQS-YVLHZVERSA-N 263.381 3.968 30 50 CHEA CCCc1nnc(-c2ccc(C(C)(C)C#N)cc2)s1 426487609 VERGWRBHZREGGX-UHFFFAOYSA-N 271.389 3.959 30 50 CHEA CC1(C)OB(c2ccc3c(c2)Cc2ccccc2-3)OC1(C)C 169745965 WVJQQLZHOADEAF-UHFFFAOYSA-N 292.187 3.557 30 50 CHEA in-vitro COc1ccc(-c2cc3cc(C#N)c(C#N)cc3o2)cc1 1848444146 QKHVSWAIQFXTIB-UHFFFAOYSA-N 274.279 3.852 30 50 CHEA C=C1[C@H]2C[C@H](C(=O)[C@@H]1CC1=CC(=O)[C@H]3C[C@H]1C3(C)C)C2(C)C 257356695 JRFUWWDSRQJVOY-OXGONZEZSA-N 298.426 3.965 30 50 CHEA C[C@H]1CCN(CCCCOc2ccc(C#N)cc2)C[C@@H]1C 16527203 KCJHOPGZIBOEFL-HOTGVXAUSA-N 286.419 3.695 30 50 CHEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 242649038 RSIHSRDYCUFFLA-VWQYPGANSA-N 286.415 3.655 30 50 CHEA in-vitro C=CCN(CC=C)C(=O)/C=C/c1cccc(Cl)c1 475130 ASAPZYLNPFVNRH-CMDGGOBGSA-N 261.752 3.554 30 50 CHEA Cc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1 6267047 SEJCWGOGLGXBLJ-UHFFFAOYSA-N 253.261 3.519 30 50 CHEA Cc1cc(/C=C/c2ccc(C#N)cn2)cc2cccnc12 342232827 OBKQAHLRNSPOGP-GQCTYLIASA-N 271.323 3.980 30 50 CHEA COC(=O)CC1=C(C)C(=O)C[C@H]2C(C)(C)CCC[C@@]12C 34195 YTAQULCZDXWXPY-YOEHRIQHSA-N 278.392 3.671 30 50 CHEA CCCCCCCCNc1ccc([N+](=O)[O-])cn1 101018716 UKCYFAAPWZKQQT-UHFFFAOYSA-N 251.330 3.762 30 50 CHEA COc1ccc(N/C=C/C(=O)c2cccs2)cc1 2858816 IAUQTLRQGVEQMQ-CMDGGOBGSA-N 259.330 3.565 30 50 CHEA Cn1c(=S)n(/N=C/c2ccccc2)c2ccccc21 348769 LCVQUCFXDYKUMQ-LFIBNONCSA-N 267.357 3.591 30 50 CHEA CSC1=N/C(=C\c2ccccc2Cl)C(=O)S1 4755189 HHSPTGARYZTCLY-TWGQIWQCSA-N 269.778 3.673 30 50 CHEA Cc1c(CC(C)C)nc(N)c(C#N)c1-c1ccc(F)cc1 19732153 ZJRRNNGCHRTQLY-UHFFFAOYSA-N 283.350 3.849 30 50 CHEA CC(C)c1ncc(CN2CCCC(C)(C)[C@@H]2C#N)s1 225586973 MYNUBURJCRZOGA-ZDUSSCGKSA-N 277.437 3.781 30 50 CHEA Cc1cc([C@H]2CCCN([C@H](C)c3ccc(C#N)cc3)C2)n[nH]1 257366457 ZLFNRMGJFFFGAT-PBHICJAKSA-N 294.402 3.530 30 50 CHEA CC(C)(O)CCOc1ccc(-c2ccc(C#N)cc2)cc1 462355302 BFQNGAWAUYQYKD-UHFFFAOYSA-N 281.355 3.765 30 50 CHEA CC[C@H](CC#N)N[C@H](C)CC[C@H]1CC1(Cl)Cl 583651192 ISHIJTHFJVUHCB-OUAUKWLOSA-N 263.212 3.631 30 50 CHEA C[C@@H](c1ccccc1)[C@H](CS)NC(=O)OC(C)(C)C 685950272 MANAXOOMAFCKST-AAEUAGOBSA-N 281.421 3.613 30 50 CHEA Cc1sc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c(C#N)c1C 2729699 XIZXIKNKEHSKDO-KGLIPLIRSA-N 296.395 3.979 30 50 CHEA O=C(Nc1ccc(F)cc1)ON=C1CCCCC1 4794781 CRYFTVQIJZROMM-UHFFFAOYSA-N 250.273 3.694 30 50 CHEA CSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2 19799026 IWCQGSZKMCYXLD-UHFFFAOYSA-N 287.432 3.544 30 50 CHEA CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCC(=O)O 33922582 SZVNKXCDJUBPQO-DWMAKUKJSA-N 264.365 3.749 30 50 CHEA in-vitro C=CCC1(CC=C)CCCCN1C(=O)c1ccoc1 55226004 TUNBNNSGWWITED-UHFFFAOYSA-N 259.349 3.797 30 50 CHEA C[C@]1(C#N)CCCN(CCCCc2ccccc2)C1 614183700 BMTUFXPXHQJRKP-QGZVFWFLSA-N 256.393 3.635 30 50 CHEA CCOC(=O)/C(=N/c1c(C)cccc1C)c1ccccc1 1875320600 GVFMLDKXTNZEMZ-HTXNQAPBSA-N 281.355 3.987 30 50 CHEA CC(C)CNc1oc(-c2ccccc2Cl)nc1C#N 468145 NOIRNXCAWABLAT-UHFFFAOYSA-N 275.739 3.935 30 50 CHEA O=C(/C=C\Nc1cc(Cl)ccc1O)c1ccc(F)cc1 5061416 WGAUFRDFFWTYMF-FPLPWBNLSA-N 291.709 3.993 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C(CCC(=O)C4)[C@@H]3CC[C@@]21C 245204850 ICTXHFFSOAJUMG-KNJMJIDISA-N 298.426 3.637 30 50 CHEA biogenic N#Cc1ccccc1NC(=O)c1snc(Cl)c1Cl 33963711 WLPCAERCXQSYLQ-UHFFFAOYSA-N 298.154 3.574 30 50 CHEA in-vitro Cc1nsc(N2CCC[C@@H]2c2cccs2)c1C#N 242147460 WSAZUOGVQYKXAE-LLVKDONJSA-N 275.402 3.726 30 50 CHEA Cc1ccc([C@]2(CC#N)CCO[C@H](C(C)C)C2)cc1 477147 ZVDWJYFFCODMKL-DLBZAZTESA-N 257.377 3.982 30 50 CHEA O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1 4762361 CYVVJSKZRBZHAV-UNZYHPAISA-N 276.339 3.697 30 50 CHEA biogenic,in-vitro Cc1cccc(O[C@H](C)C(=O)Nc2ccccc2C#N)c1C 5404523 MYIQEPBCYDRUIQ-CQSZACIVSA-N 294.354 3.581 30 50 CHEA Cc1cc(/C=N/O)c(C)n1-c1ccc(Br)cc1 13111241 WLHFIVDYNXQZNL-OVCLIPMQSA-N 293.164 3.665 30 50 CHEA C[C@@H](c1ccc(C#N)cc1)N1C[C@H]2CC=CC[C@H]2C1 170639824 JILONVHKFHHJDM-RRQGHBQHSA-N 252.361 3.517 30 50 CHEA C=C(C)CN(CC)C/C=C/c1ccccc1[N+](=O)[O-] 215916 SEIAJETWGVRJPY-VQHVLOKHSA-N 260.337 3.506 30 50 CHEA CC1=NN([C@@H](C#N)c2ccc(Cl)cc2)C(C)(C)C1 1424761 CNBQIBOSSWXEKL-ZDUSSCGKSA-N 261.756 3.765 30 50 CHEA CCOC(=O)[C@@H](c1ccccc1)[C@H](C#N)c1ccccc1 1908708295 DWRGTAMPMYUAPH-SJORKVTESA-N 279.339 3.641 30 50 CHEA CC(C)c1ccccc1OCC(=O)Nc1ccccc1C#N 6742386 ZAOZRGFRXAWUGR-UHFFFAOYSA-N 294.354 3.699 30 50 CHEA C=C(C)COc1ccc(-c2nc(-c3cccnc3)no2)cc1 6747013 LHGVPUCCQYNGMD-UHFFFAOYSA-N 293.326 3.754 30 50 CHEA C[C@@H](OCCCNc1ccnc(C#N)c1)c1ccccc1 225816326 YIKNRSGFDWTOAD-CQSZACIVSA-N 281.359 3.533 30 50 CHEA Cc1cn(CC2(CC#N)CC2)nc1-c1ccccc1 1615570960 FNJDVRDFJXUSIN-UHFFFAOYSA-N 251.333 3.552 30 50 CHEA N#Cc1nc(C2CCCCC2)oc1N1CCCCC1 1775976261 PVLBDZINQDUUSC-UHFFFAOYSA-N 259.353 3.584 30 50 CHEA Cc1ccc2c(c1)c1c3n2CCN(CCC#N)[C@H]3CCC1 19316058 HWJBOELNKXRKJA-KRWDZBQOSA-N 279.387 3.556 30 50 CHEA biogenic,in-vitro Cc1ccc(-c2cc(C(F)F)n3ncc(C#N)c3n2)s1 2766739 CJXWCWQTDFCASD-UHFFFAOYSA-N 290.298 3.576 30 50 CHEA CCCCc1ccc(N/C(S)=N\C[C@@H]2CCCO2)cc1 13497506 PODFYMUYOIDQOG-HNNXBMFYSA-N 292.448 3.906 30 50 CHEA Cc1ccc2c(c1)c1c3n2CCN(CCC#N)[C@@H]3CCC1 19316055 HWJBOELNKXRKJA-QGZVFWFLSA-N 279.387 3.556 30 50 CHEA biogenic,in-vitro CC(=O)/C=C/c1c(-c2ccc(C)cc2)nc2sccn12 1406962 BMKHECMEWDTDLJ-VMPITWQZSA-N 282.368 3.973 30 50 CHEA C=CCNc1nc(-c2ccc(OC)cc2)nc2ccccc12 1776893 JLEQKBVUBJJURN-UHFFFAOYSA-N 291.354 3.903 30 50 CHEA CCCCCCCN1C2=NCCN2c2ccccc21 1819268 WWAXKLJSSFSNAT-UHFFFAOYSA-N 257.381 3.653 30 50 CHEA Cc1ccc(C(C)C)c(OCC#CCN2CCCCC2)c1 2862909 JEIPPAPJTPYYKX-UHFFFAOYSA-N 285.431 3.987 30 50 CHEA C=CCNCCCCOc1cccc2ccccc12 2901200 MVASDPCOIBOMDW-UHFFFAOYSA-N 255.361 3.774 30 50 CHEA N#CCc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1 16495924 RXFQWOLWZMDTGQ-UHFFFAOYSA-N 288.709 3.797 30 50 CHEA N#Cc1ccc([C@@H]2CCCC[C@H]2O)cc1C(F)(F)F 40979830 MENRRRXHFQYXDW-WCQYABFASA-N 269.266 3.596 30 50 CHEA CCCCCCCCN1C(=O)c2cscc2C1=O 100070989 QMNVUZQWXKLEFP-UHFFFAOYSA-N 265.378 3.705 30 50 CHEA in-vitro Cc1ccc2[nH]c(C(=O)NC3(C#N)CCCCC3)cc2c1C 172285766 UQFLMSAYMHXJIT-UHFFFAOYSA-N 295.386 3.741 30 50 CHEA N#Cc1cn(Cc2ccc(F)cc2)c2ccccc12 555472 RHGBBFJGYYKFAH-UHFFFAOYSA-N 250.276 3.700 30 50 CHEA C=CCc1ccc(OCCCCN[C@@H](C)CC)c(OC)c1 2823539 IDPNQNHWFHCUBQ-HNNXBMFYSA-N 291.435 3.971 30 50 CHEA C#CCN1C(=O)S/C(=C\c2cccc3ccccc23)C1=O 4873187 AXGHRIUBAKNCPO-PTNGSMBKSA-N 293.347 3.509 30 50 CHEA Cc1[nH]c2ccccc2c1C(=O)/C=C/c1cncs1 130000930 CPTKOANJKGPAFV-VOTSOKGWSA-N 268.341 3.829 30 50 CHEA CC1(C)OB(c2ccc3[nH]c4ccccc4c3c2)OC1(C)C 203553710 ARVCVPGNHWNNAF-UHFFFAOYSA-N 293.175 3.620 30 50 CHEA in-vitro C=C/C(O)=N/Cc1nc(COC)sc1-c1ccccc1 328596943 BSJVPXSSRJXOFL-UHFFFAOYSA-N 288.372 3.599 30 50 CHEA CC[C@@H](C)Nc1cc(C)c(C#N)c2nc3ccccc3n12 91807 LTYRDPMOZHAWTD-GFCCVEGCSA-N 278.359 3.878 30 50 CHEA C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccc(F)cc3)nc2C#N)C1 468156 YNFGTUCWIRQEKB-VXGBXAGGSA-N 299.349 3.835 30 50 CHEA C=CCSC1=N/C(=C\c2ccc(F)cc2)C(=O)S1 4845395 RBYFCWYMQGJWAG-FLIBITNWSA-N 279.361 3.715 30 50 CHEA N#Cc1ccnc(-c2ccccc2OC(F)(F)F)c1 71589610 HOOBMWHFBYOFIA-UHFFFAOYSA-N 264.206 3.519 30 50 CHEA CC1=NN([C@H](C#N)c2ccccc2O)[C@H](c2ccccc2)C1 229951584 UHLAYLCGCDNPDG-DLBZAZTESA-N 291.354 3.780 30 50 CHEA Oc1ccccc1/C=N\Nc1nc(-c2ccccc2)cs1 14257458 WOEBAKPXJFRAPH-YVLHZVERSA-N 295.367 3.962 30 50 CHEA C=CCc1ccccc1OCCn1cnc2ccccc21 4413292 PWXCQYDPIYABHY-UHFFFAOYSA-N 278.355 3.844 30 50 CHEA O=[N+]([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1F 263620165 JSSGSVZQTIHVSB-UHFFFAOYSA-N 277.095 3.772 30 50 CHEA N#Cc1cccc(NC(=O)Nc2ccccc2Cl)c1 398531 LSYBLGDEAQUBOH-UHFFFAOYSA-N 271.707 3.856 30 50 CHEA Cc1ccc(C(=O)/C=C\C(=O)c2ccc(C)cc2)cc1 13523385 XHTZEZLDTOKEGI-QXMHVHEDSA-N 264.324 3.925 30 50 CHEA C=CCOc1ccccc1CN(CC)Cc1nccs1 55154599 FDHQCAXIUJOVHB-UHFFFAOYSA-N 288.416 3.730 30 50 CHEA CC(C)=C[C@@H]1[C@H](C(=O)N[C@@]2(C#N)CCC[C@H](C)C2)C1(C)C 252515221 HWZUYTMXTHSULC-BORJPKMPSA-N 288.435 3.813 30 50 CHEA c1ccc(CC/N=C2\CCCN2CCc2ccccc2)cc1 96026970 GZCBJPUYGLRRNR-QZQOTICOSA-N 292.426 3.966 30 50 CHEA COc1ccc(-c2cccc3c2OCO3)cc1C1(C#N)CC1 596638523 XSXLSSNOCKOKTO-UHFFFAOYSA-N 293.322 3.646 30 50 CHEA C=CCCc1ccccc1NC(=O)NC[C@]1(C)CC1(F)F 667029042 NWUWLQJGTGZNNY-HNNXBMFYSA-N 294.345 3.972 30 50 CHEA Cc1ccc(NC(=O)c2ccc(C#N)cc2F)cc1C 1004610 QZWFHKXYBBKUSG-UHFFFAOYSA-N 268.291 3.567 30 50 CHEA OC1=N[C@@H](/C(O)=N/C[C@@H]2C[C@H]2C2CCCCC2)CCC1 329320546 IYUYLHGSQZALQD-MELADBBJSA-N 278.396 3.668 30 50 CHEA C(=N/N=c1\[nH]c(-c2ccccc2)cs1)\c1cccs1 7349922 RUEBODAYVGBGIW-OQLLNIDSSA-N 285.397 3.740 30 50 CHEA O=C(Nc1ccccc1)O/N=C1\CCc2ccccc21 298475 WPKZGBHEUTULHC-OBGWFSINSA-N 266.300 3.586 30 50 CHEA C=CCn1c(S)nnc1-c1ccc(Cl)cc1Cl 441361 JMUBCVRQTQJXDS-UHFFFAOYSA-N 286.187 3.727 30 50 CHEA CC(C)=NOC(=O)Nc1cc(Cl)ccc1Cl 4404261 LZWKPDUHFQWOQL-UHFFFAOYSA-N 261.108 3.938 30 50 CHEA O=C1CCCC/C1=C/Nc1ccc(Br)cc1 18067013 GYOKGFBGQVTWHW-KTKRTIGZSA-N 280.165 3.888 30 50 CHEA Cc1cc(-c2cc(Cl)cc(C#N)c2)c2nccn2c1 1242569614 GEDCSZRIAYSFDV-UHFFFAOYSA-N 267.719 3.835 30 50 CHEA CCn1cc(-c2ccc(OC)c3nc(C)ccc23)cc1C#N 1506431332 IIKCFWWMSWVALZ-UHFFFAOYSA-N 291.354 3.912 30 50 CHEA C=CCc1c(C)nc(SC)nc1Nc1ccccc1 343857 ZIDHKBXHAVJWKD-UHFFFAOYSA-N 271.389 3.979 30 50 CHEA O=C(C[n+]1ccccc1-c1ccccc1)c1ccccc1 2156558 KSQJGHLDPOWCJA-UHFFFAOYSA-N 274.343 3.524 30 50 CHEA Cc1ccc(/N=C/c2ccc3c(c2)OCO3)c(C)c1 2164428 FUWRIUPTVUIZLW-RQZCQDPDSA-N 253.301 3.783 30 50 CHEA CN(C)c1ccc(/C=C/C(=O)c2ccccc2)cc1 3895960 PDKPRWFMRVBCOB-JLHYYAGUSA-N 251.329 3.649 30 50 CHEA in-vitro C=CC[C@@H](Cc1ccc(Cl)cc1)C(=O)OCC 214483305 BCZALDKQIYLJAS-LBPRGKRZSA-N 252.741 3.638 30 50 CHEA C#CCCC(=O)Nc1ccc2c(ccn2CC(C)C)c1 225473147 WDXPQUFNQAGEPV-UHFFFAOYSA-N 268.360 3.649 30 50 CHEA Cc1cc(Nc2ccncc2)n2c(nc3ccccc32)c1C#N 183188 NHTOJTJRVNQTPN-UHFFFAOYSA-N 299.337 3.806 30 50 CHEA C=CCOc1ccccc1OCCCCN1CCCCC1 4841617 RHZVFMLPNKUHCK-UHFFFAOYSA-N 289.419 3.896 30 50 CHEA N#C[C@@H]1C(=S)N=C(c2ccc(F)cc2)C=C1C(F)(F)F 39334865 SDANNVLCXBGZLU-VIFPVBQESA-N 298.264 3.584 30 50 CHEA C=CCN(Cc1ccc(C)s1)Cc1nn(C)cc1Cl 55359559 QQUHUYGYMRIKJL-UHFFFAOYSA-N 295.839 3.632 30 50 CHEA Cc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(O)c1 1775965028 QLBQALXTEJCRDO-WEVVVXLNSA-N 256.276 3.736 30 50 CHEA OC(=Nc1cccc2c1OCC[C@H]2O)c1ccoc1C1CC1 328588046 NFBAANATKPDTDV-CQSZACIVSA-N 299.326 3.609 30 50 CHEA CC[C@@H](NC(=O)c1cccc(C#N)c1)c1nc(C)c(C)s1 67769760 OWSNWRYFDXCVEF-CQSZACIVSA-N 299.399 3.513 30 50 CHEA C=CCCC(C)(C)OC(=O)c1cncc(OC(C)C)c1 170598119 IVTGLELEGLOEJY-UHFFFAOYSA-N 277.364 3.770 30 50 CHEA N#Cc1ccccc1NCc1coc(-c2ccccc2)n1 225493984 YTGJJPYUGWIVCC-UHFFFAOYSA-N 275.311 3.825 30 50 CHEA CC[C@H](C)Nc1nc(SC)nc(-c2ccccc2)c1C#N 5607387 JEEDFXUNASIJPM-NSHDSACASA-N 298.415 3.948 30 50 CHEA N#Cc1ccsc1NC(=O)Cc1c(F)cccc1Cl 4805388 QGVFQMBPIMOQLE-UHFFFAOYSA-N 294.738 3.593 30 50 CHEA COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1OC 353397 RCZMPCUUTSDNAJ-PHEQNACWSA-N 294.350 4.000 30 50 CHEA COc1ccc(/C=C/C(=O)c2c(OC)cccc2OC)cc1 4252743 TVSRYIMWKRTCEP-FMIVXFBMSA-N 298.338 3.609 30 50 CHEA CCCc1ccc(C(=O)Nc2ccccc2C#N)cc1 6699096 UKBTXIBKGQVEQP-UHFFFAOYSA-N 264.328 3.763 30 50 CHEA C[C@@H](CC#N)NCc1ccc(Cl)c(C(F)(F)F)c1 612584556 OXVVHSMDZIVBPT-QMMMGPOBSA-N 276.689 3.751 30 50 CHEA C[C@@H]1CC(NC(=O)Nc2cccc(C#N)c2)C[C@@H](C)C1 352558192 BWESHQGMWSQUFY-RYUDHWBXSA-N 271.364 3.504 30 50 CHEA C(=N/CCc1c[nH]c2ccccc12)\c1ccc2c(c1)OCO2 196908627 QAQKPIYOJBRISQ-VXLYETTFSA-N 292.338 3.558 30 50 CHEA Oc1ccccc1/C=N/c1nc2ccccc2s1 272527 QHXJLHSKVDZVOA-OQLLNIDSSA-N 254.314 3.753 30 50 CHEA Cc1cccc(C)c1NC(=O)Nc1ccc(C#N)cc1 398121 JBYYLKGODUQCOH-UHFFFAOYSA-N 265.316 3.819 30 50 CHEA Cc1cc(NCC(C)C)n2c(nc3ccccc32)c1C#N 542703 ZGTBISHRRHOTSI-UHFFFAOYSA-N 278.359 3.736 30 50 CHEA CCCCCCCC(=O)NCc1ccc(OC)cc1 2573396 SQMCKERNISPEBH-UHFFFAOYSA-N 263.381 3.672 30 50 CHEA C=CCc1cccc(C)c1OCCCN[C@H](C)CC 2822168 ZZHMOEITVVKMCT-OAHLLOKOSA-N 261.409 3.881 30 50 CHEA CCCCNCC#CCOc1cc(C)ccc1C(C)C 2862756 IZROEELDXCPXNM-UHFFFAOYSA-N 273.420 3.890 30 50 CHEA CCn1c(/N=C/c2ccc(O)cc2)nc2ccccc21 4955972 FNFVNKFVIKWSHN-GZTJUZNOSA-N 265.316 3.512 30 50 CHEA C=CC[C@@]1(C(=O)O)CCCN(Cc2ccccc2Cl)C1 91595512 DHRDWIKGXZEUFR-MRXNPFEDSA-N 293.794 3.583 30 50 CHEA C[C@]12CCC(=O)C=C1C=C[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 254013598 UMDCOKNNLDEKJB-VEAXJEOVSA-N 286.415 3.655 30 50 CHEA CC(=O)c1ccccc1C#Cc1ccc(Cl)cc1 514250929 ZAVPSOJSNJLUEW-UHFFFAOYSA-N 254.716 3.942 30 50 CHEA C#Cc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 585672044 PNICRYIXIPEYRQ-UHFFFAOYSA-N 289.256 3.939 30 50 CHEA CC(C)(C)C(=O)/C=C/Nc1ccc(Cl)c([N+](=O)[O-])c1 464012 ZJCIFCSBLLRAPV-VOTSOKGWSA-N 282.727 3.789 30 50 CHEA C=C(C)CN(CC)CCC(=O)Nc1cccc(Cl)c1 2765300 PRCUSKQLTDENLG-UHFFFAOYSA-N 280.799 3.567 30 50 CHEA C=CCOc1cccc(C(=O)NCCCc2ccccc2)c1 4842469 HEWYVLNMKIAQBB-UHFFFAOYSA-N 295.382 3.614 30 50 CHEA CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](N)CO 8195648 WWUZIQQURGPMPG-NVGHFZOBSA-N 299.499 3.924 30 50 CHEA endogenous,in-man C=CC[C@H]1CC=C(C(O)(CC=C)CC=C)[C@@H](CC=C)N1 22342751 NHVGMJAPHVATPM-DOTOQJQBSA-N 273.420 3.679 30 50 CHEA C[C@H](c1ccccc1)[C@@H](C#N)S[C@H]1CCCOC1 1875394196 YFVOKQVROOWLRW-VHDGCEQUSA-N 261.390 3.594 30 50 CHEA N#Cc1c2c(c(Cl)n3c1nc1ccccc13)CCCC2 308228 LIBJDHFUUQBZDC-UHFFFAOYSA-N 281.746 3.891 30 50 CHEA O[C@@](CC#CN1CCCCC1)(c1ccccc1)C1CCCC1 1143970 ITIPTZXAGHWGEB-FQEVSTJZSA-N 297.442 3.901 30 50 CHEA C=C(C)[C@@H]1CC=C(CN(C)C[C@@H](O)c2ccccc2)CC1 4021281 XNHMFURBSNSIDA-IEBWSBKVSA-N 285.431 3.954 30 50 CHEA C=CCOc1ccccc1NC(=O)c1ccccc1C 9814871 CCJQOLJCNRCJDN-UHFFFAOYSA-N 267.328 3.812 30 50 CHEA C=CCN(CC=C)CCOc1ccccc1OC(C)C 20272375 AASJUPBLPHEBSE-UHFFFAOYSA-N 275.392 3.527 30 50 CHEA COc1cc(/C=N/O)ccc1OCc1ccc(Cl)cc1 100250288 GOJBOTXFJSHHLA-RQZCQDPDSA-N 291.734 3.736 30 50 CHEA COc1cc(C=Nc2ccc(C)cc2C)ccc1O 252438278 QFGLIEJJTFWIAW-UHFFFAOYSA-N 255.317 3.768 30 50 CHEA CCCCOc1ccc(C)cc1-c1nccnc1C#N 534576801 OHJWTAKOYYPNGN-UHFFFAOYSA-N 267.332 3.503 30 50 CHEA Cc1nn(C)cc1/C=C/C(=O)c1ccc(Cl)cc1Cl 6527174 JRKPGJDYFBUOPY-ZZXKWVIFSA-N 295.169 3.931 30 50 CHEA C=C(C)COc1ccccc1C(=O)NC1CCCCC1 9877618 CRVNVYPTNLMDMT-UHFFFAOYSA-N 273.376 3.704 30 50 CHEA N#Cc1c(F)cccc1N1CCC(c2nccs2)CC1 241720875 QSYUOQFZCBXNIY-UHFFFAOYSA-N 287.363 3.538 30 50 CHEA NC(=O)c1ccccc1/N=C/c1cccc(Cl)c1Cl 45817 KIMFDSCHBSCYND-QGMBQPNBSA-N 293.153 3.843 30 50 CHEA N#CCCN(C(=O)c1cccc(Cl)c1)c1ccccc1 19516948 AYMSWBBQHNXRBX-UHFFFAOYSA-N 284.746 3.900 30 50 CHEA C#CCCC(=O)N(Cc1ccc(C)s1)C1CCCC1 55252841 GMLBNNBDHUVMPP-UHFFFAOYSA-N 275.417 3.741 30 50 CHEA Cc1oc(C#N)cc1C(=O)Nc1c(Cl)ccc(F)c1C 242317067 YXALCUPDWCFZAM-UHFFFAOYSA-N 292.697 3.813 30 50 CHEA O=[N+]([O-])c1cc(N=Cc2ccccc2F)ccc1F 252430881 PRXUNZATBIJBKH-UHFFFAOYSA-N 262.215 3.624 30 50 CHEA C=CCc1cc(Cl)ccc1OCCN[C@@H](C)CC 2823693 TWZOVBZOJFIJLO-LBPRGKRZSA-N 267.800 3.835 30 50 CHEA N#C[C@H]1CCCN(Cc2cnc(-c3ccccc3)s2)C1 97578580 LEWKEKPRGREALH-CYBMUJFWSA-N 283.400 3.546 30 50 CHEA C=C/C(O)=N/Cc1ccc2c(c1)nc(CC)n2C1CC1 328599723 TUDVMOVTXOWDLA-UHFFFAOYSA-N 269.348 3.576 30 50 CHEA N#C[C@H](c1ccc(Cl)cc1)c1cnnc2ccccc12 252497634 QLLMXSSXJFUEKP-CQSZACIVSA-N 279.730 3.939 30 50 CHEA N#CC1(c2nc(-c3cscc3C(F)(F)F)no2)CCC1 1775997897 OUPRYKVJNWJVMD-UHFFFAOYSA-N 299.277 3.762 30 50 CHEA N#CC1(CC(=O)N2Cc3ccccc3-c3ccccc32)CC1 590161759 SMMFZCBRLNEDQV-UHFFFAOYSA-N 288.350 3.894 30 50 CHEA O=C(/C=C/c1ccccc1)c1cc(Cl)ccc1O 4871697 GVKYSLWFMZCXBQ-SOFGYWHQSA-N 258.704 3.942 30 50 CHEA O/N=C/c1ccccc1OCc1ccccc1Cl 100893681 YEMBTGSCXXONLN-CXUHLZMHSA-N 261.708 3.727 30 50 CHEA C=CCC1(C(=O)N2CC[C@@H]2c2ccccc2F)CCC1 253427708 ALMNSURBHZFEGX-OAHLLOKOSA-N 273.351 3.846 30 50 CHEA C=C(C)S(=O)(=O)CCC[C@H](C)c1ccc(C)cc1 45070919 ULZVBXJTDCYNBA-AWEZNQCLSA-N 266.406 3.827 30 50 CHEA C=CCc1cccc(OC)c1OCCCCN1CCCC1 3461016 UFWXNRLFVVWOTQ-UHFFFAOYSA-N 289.419 3.679 30 50 CHEA CCCC[C@H](NC(=O)c1ccccc1C#N)c1cccnc1 222810992 BJMACCQOGNSQCN-KRWDZBQOSA-N 293.370 3.615 30 50 CHEA C=CC[C@@]1(CO)CCCN(Cc2ccc3occc3c2)C1 92045676 VUHYFKSMKAKVRH-GOSISDBHSA-N 285.387 3.583 30 50 CHEA C#CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1596823 YZNQLDLXHVMJJA-UHFFFAOYSA-N 277.150 3.863 30 50 CHEA COc1ccccc1OCCn1cc(C#N)c2ccccc21 304285 VBEITXJADKYVSX-UHFFFAOYSA-N 292.338 3.601 30 50 CHEA COc1cccc([C@H](C#N)[C@@H](C#N)c2ccccc2)c1OC 25758871 YBHXSYSKNJRBNJ-HOTGVXAUSA-N 292.338 3.618 30 50 CHEA CCn1c2c(c3cc(Cl)ccc31)CCC/C2=N\O 208346 UXYUUVBMILMMFL-FOWTUZBSSA-N 262.740 3.829 30 50 CHEA C/C(=N/N=C(/S)Nc1cccc(C)c1)c1cccc(N)c1 27902 OBRZQRFSJOTHEY-UNOMPAQXSA-N 298.415 3.699 30 50 CHEA N#Cc1cc(-c2ccccc2)oc1NC(=O)c1ccco1 144046 ODRYGYMGONMMHX-UHFFFAOYSA-N 278.267 3.664 30 50 CHEA CCCCCCCCc1ccc(S(=O)(=O)O)cc1 2567964 MSOTUIWEAQEETA-UHFFFAOYSA-N 270.394 3.836 30 50 CHEA Cc1ccc(/C=C/C(=O)c2cc(C)ccc2O)cc1 4865613 GRHXLDRSCWJMDC-CSKARUKUSA-N 252.313 3.905 30 50 CHEA Cc1ccc(CN/C=C/C(=O)c2cccs2)cc1 5042098 SZZATUSPXHHXDQ-CMDGGOBGSA-N 257.358 3.543 30 50 CHEA Cc1nc(SCc2ccc(C#N)cc2)nc2c1CCCC2 6727737 UEDORGAKQMQERY-UHFFFAOYSA-N 295.411 3.828 30 50 CHEA CC(C)(C)Nc1cccc(Br)c1C#N 95495720 GRPLPXAHLFBGOD-UHFFFAOYSA-N 253.143 3.531 30 50 CHEA Cc1cccc(N2CCC(N3CCC[C@@](C)(C#N)C3)CC2)c1 670468932 RYOHJPUVNPHJMM-IBGZPJMESA-N 297.446 3.590 30 50 CHEA C#CCCC1(CCOc2c(C=O)ccc3ccccc23)N=N1 2325899792 XOJIOULJEJIZSI-UHFFFAOYSA-N 292.338 3.997 30 50 CHEA N#Cc1cc(Cl)ccc1OCc1ccc(F)cc1 4821480 BFSRPHJWOXORND-UHFFFAOYSA-N 261.683 3.930 30 50 CHEA CCCCOc1ccccc1C(=O)Nc1ccccc1C#N 6697219 WUQVARRWGKUTMB-UHFFFAOYSA-N 294.354 3.989 30 50 CHEA C=CCCC(=O)NCc1cccnc1Oc1ccccc1C 11822009 KTZCAALEDKOITC-UHFFFAOYSA-N 296.370 3.765 30 50 CHEA O=C1C=CC(=O)C(c2ccc(Oc3ccccc3)cc2)=C1 103690836 QNFADEUCTPASBF-UHFFFAOYSA-N 276.291 3.570 30 50 CHEA C=CCN(C(=O)c1ccc2nc(Cl)ccc2c1)C1CC1 271437633 STKORHJDJLCVCX-UHFFFAOYSA-N 286.762 3.679 30 50 CHEA C(=N/n1cnnc1)\c1ccc(-c2cccc3ccccc23)o1 128212 HRAUSGJSKUTSRK-KEBDBYFISA-N 288.310 3.574 30 50 CHEA COc1ccc(/C=C/C(=O)/C=C/c2ccccc2)cc1 228491 KKIMSIOZBKPANE-MKICQXMISA-N 264.324 3.991 30 50 CHEA COc1ccc(N/C=C2/CCc3ccccc3C2=O)cc1 240645 KYOUCUAHDBNJJJ-OWBHPGMISA-N 279.339 3.820 30 50 CHEA Brc1ccc(C#Cc2ccccc2)cc1 986134 XLHCHVUFUPJPEO-UHFFFAOYSA-N 257.130 3.849 30 50 CHEA in-vitro N#Cc1cc([N+](=O)[O-])ccc1/C=C/c1ccccc1 3086305 FJMVKIWLOOMXEB-VOTSOKGWSA-N 250.257 3.637 30 50 CHEA C=CCN(Cc1cccc(OC)c1)C(=O)C[C@@H]1C=CCC1 55383587 HYPCKOMSRGMBPK-OAHLLOKOSA-N 285.387 3.566 30 50 CHEA CC(C)COc1ccc(/C(=N\O)c2ccccc2)cc1 100298582 LOZKEOXUVYADAV-ZCXUNETKSA-N 269.344 3.948 30 50 CHEA CCc1noc(C)c1N=C(O)N(C)[C@@H](C)C1CCCCC1 330430150 IFEODPGJQXBKMG-NSHDSACASA-N 293.411 3.992 30 50 CHEA Cc1occc1-c1nnc(S[C@@H](C#N)C2CCCC2)o1 1613200096 NNUTWMJXKLNHEB-LBPRGKRZSA-N 289.360 3.813 30 50 CHEA COc1ccc2ccccc2c1/C=N/N1CCCCC1 1606282 XUAIFMDCEIBWRP-QGOAFFKASA-N 268.360 3.668 30 50 CHEA N#Cc1ccc(-c2ccc(OCCn3ccnc3)cc2)cc1 90368674 IDBUHWRRLAVKED-UHFFFAOYSA-N 289.338 3.501 30 50 CHEA N#Cc1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2 2476406 SXLXVBUANMHTQU-UHFFFAOYSA-N 264.240 3.743 30 50 CHEA biogenic C=CCOc1ccccc1CNc1cc(OC)ccc1OC 2894143 ZGJWRXCJRWSBQL-UHFFFAOYSA-N 299.370 3.881 30 50 CHEA C=CCc1cc(C)ccc1OCCCCNCCCOC 3461292 LKMQLFJLSZYAOD-UHFFFAOYSA-N 291.435 3.509 30 50 CHEA O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)cc2)o1 4991611 UWMBLDAYNNJEDF-NTUHNPAUSA-N 250.641 3.592 30 50 CHEA CCCCCc1nc(-c2ccccc2C#N)n(CC)n1 952861422 FLYGKXZNUVJCIB-UHFFFAOYSA-N 268.364 3.569 30 50 CHEA CC/C(=N\N=C(/CC)c1ccccc1N)c1ccccc1N 5090836 XLPVKDGBMHSGMS-KSTNYAOJSA-N 294.402 3.864 30 50 CHEA C[C@@H]1CCCC[C@H]1NCC#CCOc1ccc(Cl)cc1 2862976 PBLXFXOUOKWVPF-RHSMWYFYSA-N 291.822 3.891 30 50 CHEA C=CCN(CC=C)CCCCOc1cccc(C)c1 2947769 QRRJKZZAEBXBLD-UHFFFAOYSA-N 259.393 3.828 30 50 CHEA COc1cccc(C(=O)/C=C/Nc2ccc(F)cc2F)c1 474114 IGPHQJKOIRBAFU-BQYQJAHWSA-N 289.281 3.782 30 50 CHEA CCc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2)cc1 4949805 WTOBQDKYCOWLHA-VAWYXSNFSA-N 296.326 3.966 30 50 CHEA C=C(C)COc1ccc(C(=O)Nc2ccccc2C#N)cc1 6746765 GUMQFDPUMZJBOR-UHFFFAOYSA-N 292.338 3.765 30 50 CHEA COc1ccc(C(=O)/C=C/Nc2cc(C)ccc2O)cc1 464535 AYKFOQBGBUGWGS-MDZDMXLPSA-N 283.327 3.518 30 50 CHEA C=CCNC(=O)c1cc(-c2ccccc2)nc2ccccc12 2031272 YBILIHDDKQSWFH-UHFFFAOYSA-N 288.350 3.818 30 50 CHEA Cc1c(/C=C/C(=O)c2ccc(C(C)C)cc2)cnn1C 4651987 PHLRDJXHXHHVHR-MDZDMXLPSA-N 268.360 3.748 30 50 CHEA C=CCOc1ccc(C(=O)Nc2ccccc2OC)cc1 6697118 BGEFOYOABMMUDV-UHFFFAOYSA-N 283.327 3.512 30 50 CHEA CCOC(=O)c1ccc(/N=C/c2ccc(N(C)C)cc2)cc1 100031949 WDJCHUJVAACQEA-CPNJWEJPSA-N 296.370 3.680 30 50 CHEA CCCCOC(=O)c1cccc2c1-c1ccccc1/C2=N/O 100177616 CIBJSUFKVCUGGI-ZPHPHTNESA-N 295.338 3.851 30 50 CHEA CCCCCCCCCCCC[n+]1ccc(C(N)=O)cc1 1726175 JJYGNWGGDPAERF-UHFFFAOYSA-O 291.459 3.994 30 50 CHEA C=CCCCC[C@H](C)Nc1ccc(CNC(C)=O)cc1 449052948 GRXWIFSNSGQKMM-AWEZNQCLSA-N 274.408 3.870 30 50 CHEA COc1ccc([C@@H]2C[C@H]2B2OC(C)(C)C(C)(C)O2)cc1 204595169 CXGWZOPPZMCINS-UONOGXRCSA-N 274.169 3.645 30 50 CHEA C=CCC[C@H](Nc1cc(Cl)nc(N)n1)c1ccccc1 301802469 WPCFXGRTLDPFLK-LBPRGKRZSA-N 288.782 3.832 30 50 CHEA O=C1/C(=C\c2ccc(O)cc2)Sc2ccccc21 13616149 BHYUBYSOQLBDOH-NTEUORMPSA-N 254.310 3.722 30 50 CHEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NCCc1ccccc1)C2 100261486 ZGPWSXZMGYKAKH-QFBILLFUSA-N 283.415 3.728 30 50 CHEA biogenic CC[C@H](CN[C@@H]1CCC[C@@H](C#N)C1)Oc1ccccc1C 248920208 WOCTYTPMHIFFII-BRWVUGGUSA-N 286.419 3.824 30 50 CHEA CC[C@@H]1CC2(CCC2)CN1c1nccc(C#N)c1Cl 2325829595 NQZTZCNRHLEZDL-GFCCVEGCSA-N 275.783 3.766 30 50 CHEA Cc1cc(O)ccc1N/C=C/C(=O)c1ccccc1 463011 BXLIBPODISCCAC-MDZDMXLPSA-N 253.301 3.509 30 50 CHEA N#Cc1ccccc1-c1ccccc1C(=O)N1CCCCC1 621716 CPMOKSQXNFQOHH-UHFFFAOYSA-N 290.366 3.851 30 50 CHEA Cc1[nH]c(=O)c(C(=O)/C=C/c2cccs2)c2c1CCCC2 3998115 QNCCWKHIPGYVMS-CMDGGOBGSA-N 299.395 3.520 30 50 CHEA CCc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1 5295124 OCHBLXZLXGWASU-ZDUSSCGKSA-N 294.354 3.527 30 50 CHEA Cc1cc(N2CCCCC2)n2c(nc3ccccc32)c1C#N 154530 QVBHLSXKUMTLQW-UHFFFAOYSA-N 290.370 3.658 30 50 CHEA COc1ccc(Cl)cc1N/C(S)=N/C1CCCC1 612840 CTROEHUSTJNDRF-UHFFFAOYSA-N 284.812 3.989 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccc(O)cc2C)cc1 4252604 AJFTWGKYXHISKT-BJMVGYQFSA-N 268.312 3.605 30 50 CHEA biogenic,in-vitro C=CCOc1ccc(NC(=O)c2cccc(OC)c2)cc1 4838747 KACBSDURNPLLRZ-UHFFFAOYSA-N 283.327 3.512 30 50 CHEA CC[C@@H](c1ccc(O)cc1)[C@H](C#N)c1ccc(O)cc1 5923219 MUSZSITXXJNLPD-DLBZAZTESA-N 267.328 3.899 30 50 CHEA O=C1CC(c2ccccc2)CC(=O)C1=CNC1CCCCC1 100629497 DMGOUPLUPPUROQ-UHFFFAOYSA-N 297.398 3.508 30 50 CHEA C=C(C)C[C@H](C)C(=O)N1[C@H]2CCC[C@H]1CC(F)(F)C2 585090288 DRKYVGNTXZSETB-AVGNSLFASA-N 271.351 3.768 30 50 CHEA C#Cc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1 454780 ZUHKVBYZTUTMIA-UHFFFAOYSA-N 269.731 3.503 30 50 CHEA C=CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21 2874977 ZBEARDGWESBESZ-UHFFFAOYSA-N 252.273 3.889 30 50 CHEA C=CC/N=C(/S)Nc1ccc(OC(F)F)c(Cl)c1 13497010 UFVYLJFBEGCJRG-UHFFFAOYSA-N 292.738 3.825 30 50 CHEA Fc1c(F)c(F)c(CO/N=C/c2ccco2)c(F)c1F 230620665 PLTMCEIKUMIAJJ-JJPRUIFNSA-N 291.175 3.526 30 50 CHEA CN(Cc1ccoc1)C(O)=Nc1ncc(C(C)(C)C)s1 331244542 LKRDMEHCNFLGQN-UHFFFAOYSA-N 293.392 3.711 30 50 CHEA C=C(C)COc1ccccc1NC(=O)CCC(F)(F)F 820530615 IUIPTTOIPIOCIW-UHFFFAOYSA-N 287.281 3.923 30 50 CHEA Cc1ccc(CC/C(O)=N/C[C@H]2CCO[C@@H]2C(C)(C)C)o1 328616025 ZOIMDXUQYPPYMO-CJNGLKHVSA-N 293.407 3.928 30 50 CHEA CCc1noc(C)c1N=C(O)N(C)[C@H](C)C1CCCCC1 330430148 IFEODPGJQXBKMG-LLVKDONJSA-N 293.411 3.992 30 50 CHEA C=C(C)Cn1c(COc2ccc(Cl)cc2)n[nH]c1=S 5685822 YUWBEGIIMMQAQS-UHFFFAOYSA-N 295.795 3.749 30 50 CHEA C(#Cc1ccc(CN2CCCCC2)cn1)CC1CCCC1 1529091601 OLZLGHYYECLBMQ-UHFFFAOYSA-N 282.431 3.999 30 50 CHEA CCCCCCCCCCC[n+]1cccc(C(N)=O)c1 2156556 KEFQQOIUKVDQCI-UHFFFAOYSA-O 277.432 3.604 30 50 CHEA N#C[C@H]1C(=S)N=C2CCCCC2=C1c1cccs1 4006101 LOUSEPGPKODDTK-SNVBAGLBSA-N 272.398 3.997 30 50 CHEA CC[C@@H](C)N(Cc1cccnc1)Cc1cccc(C#N)c1 55132092 ORSDVLHVVSGVIZ-OAHLLOKOSA-N 279.387 3.754 30 50 CHEA COc1ccccc1[C@H](CC#N)[C@H]1CCOC(C)(C)C1 447081 YVMJVMVBULDODL-UONOGXRCSA-N 273.376 3.898 30 50 CHEA C[C@@H]1[C@H]2CCC[C@H]2C(=O)C(C)(C)[C@H]2CC[C@@]3(C2)O[C@H]13 71786499 GVDMNABDBKUREQ-WWKXKLIWSA-N 262.393 3.585 30 50 CHEA CCC(C#N)(CC)C(=O)NC1CC(C2CCCCC2)C1 1616042566 CHVVNJVJYBSKRN-UHFFFAOYSA-N 276.424 3.791 30 50 CHEA C=C(C)CN(CC)C1CCN(Cc2ccccc2)CC1 183348 QWWKHAYZNXMHCK-UHFFFAOYSA-N 272.436 3.549 30 50 CHEA O=C1CCCC(=O)C1=CNc1cc(Cl)cc(Cl)c1 1392688 LJDRTXMNBCNNHC-UHFFFAOYSA-N 284.142 3.611 30 50 CHEA CCCCOc1ccc(-c2ncc(C#N)c(Cl)n2)cc1 2904916 RGSLQEAKPIFJRD-UHFFFAOYSA-N 287.750 3.848 30 50 CHEA C=C(C)CNC(=O)c1oc2ccc(CCC)cc2c1C 12596495 CPAMTSRMFJSVRD-UHFFFAOYSA-N 271.360 4.000 30 50 CHEA N#Cc1cccc(CNc2cccc(-c3ncco3)c2)c1 160325872 BQUCGKMHBHHOSP-UHFFFAOYSA-N 275.311 3.825 30 50 CHEA C=CCSc1nc2ccc(Br)cc2[nH]1 213001004 DQDQPDBPQCJJHN-UHFFFAOYSA-N 269.167 3.604 30 50 CHEA C[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1cn2ccccc2c1C#N 240465881 GBBUTSGEHDRZJU-IIDMSEBBSA-N 293.414 3.964 30 50 CHEA CC(=O)Nc1ccc(/N=C/c2ccc(C)cc2)cc1 244673 REUODRDBLQASAI-GZTJUZNOSA-N 252.317 3.704 30 50 CHEA CCn1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C 382329 UMIPDSYINQNGJY-UHFFFAOYSA-N 279.339 3.587 30 50 CHEA O=C1C=C(Nc2ccc(Br)cc2F)CCC1 40488492 CBRHBBGDXLBNCE-UHFFFAOYSA-N 284.128 3.637 30 50 CHEA Fc1ccc(/C=N\CC/N=C\c2ccc(F)cc2)cc1 100413646 BUVGSMGTCXQKPR-YZLQMOBTSA-N 272.298 3.503 30 50 CHEA C=C(C)[C@@H]1CC=C(CN2CCC(C(=O)OCC)CC2)CC1 278334 XJQHJEAEPFCAEQ-MRXNPFEDSA-N 291.435 3.564 30 50 CHEA CCCCCCCCOC(=O)c1ccc(O)cc1 1568934 RIKCMEDSBFQFAL-UHFFFAOYSA-N 250.338 3.910 30 50 CHEA biogenic,in-vitro C=C(C)COc1ccccc1C(=O)N1CCCCCC1 9877580 GLATVOCQXCMWBG-UHFFFAOYSA-N 273.376 3.658 30 50 CHEA C=CCN(CC=C)CCOc1ccc(Cl)c(CC)c1 20293442 PODXVOCYEAMHAT-UHFFFAOYSA-N 279.811 3.955 30 50 CHEA CN/N=C1/CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 110939348 SBVFQTNRIXLYNI-QCWOTWPSSA-N 298.430 3.824 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]21C 58665987 BFPYWIDHMRZLRN-WAPOTWQKSA-N 296.410 3.613 30 50 CHEA biogenic COc1c(Cl)cc(Cl)cc1CN1CCC[C@@H](C#N)C1 216426297 RDWXLPUOOGWHPC-JTQLQIEISA-N 299.201 3.738 30 50 CHEA CC(C)(C#N)c1ccccc1CO[C@H]1CCCc2c[nH]nc21 190137211 WVLZCYKNFILJOU-INIZCTEOSA-N 295.386 3.805 30 50 CHEA CC(C)(C)C1=CC(C(C)(C)C)=C(Cl)C(=O)C1=O 1763270 ZKRLBHOGMYNZBH-UHFFFAOYSA-N 254.757 3.650 30 50 CHEA COc1ccc(/C=C\C(=O)c2ccc(C)cc2)cc1 4582426 IFJLNOXFRRHOQD-GHXNOFRVSA-N 252.313 3.900 30 50 CHEA C=CCNCc1cccc(OCc2ccccc2F)c1 6701311 HMMBLDLPVHWRPM-UHFFFAOYSA-N 271.335 3.680 30 50 CHEA COc1cccc([C@@H](C#N)[C@@H](C#N)c2ccccc2)c1OC 25758867 YBHXSYSKNJRBNJ-JKSUJKDBSA-N 292.338 3.618 30 50 CHEA C=C(C)COc1ccc(C(=O)N2CCC[C@H]2CC)cc1 55211790 QGYPNCVWHRPSGI-OAHLLOKOSA-N 273.376 3.656 30 50 CHEA Cc1cc(C#N)nc(N2CCC[C@H]2c2cccc(Cl)c2)n1 367513146 JJPZENFOCUEZEC-HNNXBMFYSA-N 298.777 3.652 30 50 CHEA CC1(C)OB(CC2CC3(CC(F)C3)C2)OC1(C)C 1857787356 XRUMXTAYRBBQJG-UHFFFAOYSA-N 254.154 3.607 30 50 CHEA Cc1nc2ccc(NC(=O)c3ccc(C#N)cc3)cc2s1 191238 IXKXBZDHMQHYHQ-UHFFFAOYSA-N 293.351 3.729 30 50 CHEA O=C(/C=C/c1ccc(O)cc1)c1ccccc1Cl 5771490 FDGQCKIOOCJPLO-JXMROGBWSA-N 258.704 3.942 30 50 CHEA C=CCN(Cc1cccc(C)n1)Cc1ccccc1OC 55074463 IDADIKIVJIJSEZ-UHFFFAOYSA-N 282.387 3.587 30 50 CHEA C[C@@H]1CCc2sc(C(=O)Nc3ccccc3C#N)cc2C1 6726319 SRQBELXMGIWYKN-LLVKDONJSA-N 296.395 3.997 30 50 CHEA C=C(C)COc1cccc(C(=O)NCc2ccccc2)c1 6743102 SMRBJJUAWWRRCM-UHFFFAOYSA-N 281.355 3.572 30 50 CHEA C=C/C(O)=N/Cc1ccc(C)cc1OCc1ccco1 328597832 IYRWTWXZNMVDPO-UHFFFAOYSA-N 271.316 3.810 30 50 CHEA CC1(C)OB(CCCc2ccc(F)cc2)OC1(C)C 217047693 HFWKSLDFDBRDEO-UHFFFAOYSA-N 264.149 3.851 30 50 CHEA C=CCc1cc(C(=O)Nc2ccc(C)cc2)ccc1OC 14401673 PUIBZVYCHRRSSR-UHFFFAOYSA-N 281.355 3.984 30 50 CHEA C=CCC(CC=C)(C(=O)N[C@@H](C)CC)c1ccccc1 2866944 ARUFPWDTAHIORQ-HNNXBMFYSA-N 271.404 3.991 30 50 CHEA Cc1c(C#N)c2cc([N+](=O)[O-])ccc2n1Cc1ccccc1 3878774 UZVOLGDUTTVWCR-UHFFFAOYSA-N 291.310 3.778 30 50 CHEA O=S(=O)(/N=C/c1cccc2ccccc12)c1ccccc1 5737801 RLUTWDHZSIZBCB-QGOAFFKASA-N 295.363 3.648 30 50 CHEA Cc1cc(C(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1 238855849 SZJWXXGTSZCNMN-UHFFFAOYSA-N 274.213 3.592 30 50 CHEA CC(C)(C#N)CC(=O)N[C@@H]1CC[C@@H](c2ccc(F)cc2)C1 280111308 XVESQNSPJJQGBN-UKRRQHHQSA-N 288.366 3.518 30 50 CHEA Cc1c(C#N)c(=NC[C@@]23CCCC[C@H]2C3)[nH]c2ccccc12 1875337121 NKZUUVNOJIULSJ-LIRRHRJNSA-N 291.398 3.829 30 50 CHEA COCc1cc(C)nc(Nc2ccc(C)cc2C)c1C#N 184213 STMMOTYDISGBFG-UHFFFAOYSA-N 281.359 3.769 30 50 CHEA C=CCOc1ccc(CNCCCC)cc1OCC 2861527 PKLHRKZKKXXFOS-UHFFFAOYSA-N 263.381 3.540 30 50 CHEA Cc1nc(N/N=C/c2ccccc2)cc(-c2ccccc2)n1 4595544 XKYHFCYLUGYBKZ-CPNJWEJPSA-N 288.354 3.898 30 50 CHEA C=CCOc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1 4868995 BYZCPYPLGUGPNF-UHFFFAOYSA-N 297.354 3.821 30 50 CHEA CCc1ccc(C2=C(O)C(=O)c3ccccc3C2=O)cc1 6493554 ZADCQPBBKFTLNE-UHFFFAOYSA-N 278.307 3.597 30 50 CHEA C=CCOc1c(CNC2CCCC2)cc(Cl)cc1OC 2886466 ZGNJQTZJKGLXCF-UHFFFAOYSA-N 295.810 3.946 30 50 CHEA C=C(C)CC[C@H](C)NCc1n[nH]c2c1CCCCC2 67563109 UAEGGZMEFMDPMW-ZDUSSCGKSA-N 261.413 3.513 30 50 CHEA CCOc1ccc(CC(O)=Nc2cccc3[nH]ccc23)nc1 328594337 CTXJHSCCCJUVOM-UHFFFAOYSA-N 295.342 3.792 30 50 CHEA C=CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S 12343646 TVOFOCMAJKBKNF-DEKJKZHBSA-N 287.409 3.630 30 50 CHEA CC(C)[C@H](C)N(Cc1ccco1)C(=O)c1ccccc1C#N 65374744 XSEUNYQFLYMDLW-AWEZNQCLSA-N 296.370 3.838 30 50 CHEA CCCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O 100710244 MPBQHYPNCVZYKG-UHFFFAOYSA-N 293.370 3.694 30 50 CHEA N#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@H]4[C@H]3[C@H]3[C@@H]2[C@@H]1[C@@H]1C=C[C@@H]4[C@@H]31 253614278 OGHCMZRVEOKIBU-PIIMPBTMSA-N 290.410 3.626 30 50 CHEA CCCCCCCOc1ccc(C=O)cc1OC 1747284 ICALILSAQCFUHV-UHFFFAOYSA-N 250.338 3.857 30 50 CHEA O=C(O)/C=C/C(=O)c1ccc(C2CCCCC2)cc1 129045 YJJOPFUDTMESJU-ZHACJKMWSA-N 258.317 3.558 30 50 CHEA Cc1ccc(O)c(N/C=C/C(=O)c2ccccc2)c1 144675756 QUBNSWQHPPRJAJ-MDZDMXLPSA-N 253.301 3.509 30 50 CHEA CCCCCCCCC(=O)NCc1ccc(O)cc1 101363794 DJDYVIGFUBHXNT-UHFFFAOYSA-N 263.381 3.759 30 50 CHEA CSc1nc(-c2ccc(F)cc2)c(C)cc1C#N 377164 LEIGXWALGVGNPK-UHFFFAOYSA-N 258.321 3.790 30 50 CHEA Cc1ccc(-c2cs/c(=N/N=C/c3ccco3)[nH]2)cc1 4985243 FTSQGEWZFGNMEQ-CXUHLZMHSA-N 283.356 3.579 30 50 CHEA CCCC[C@H](CC)[C@H]1CC(=O)C=C(C)[C@H]1C(=O)OCC 136615432 VOMWEKBBFUHRJE-NUEKZKHPSA-N 280.408 3.917 30 50 CHEA CCOC=C(C(=O)c1ccccc1)C(=O)c1ccccc1 231219511 BWILZHWXGZIGBA-UHFFFAOYSA-N 280.323 3.673 30 50 CHEA CC1(C)OB(c2cc(Cl)ccc2C(F)F)OC1(C)C 306789585 PUKYTMYMEIAUPV-UHFFFAOYSA-N 288.530 3.577 30 50 CHEA C=C(C)C(=O)Nc1cc(Cl)c(C)c(Cl)c1O 3130232 YZMLVMMJVKBSRF-UHFFFAOYSA-N 260.120 3.522 30 50 CHEA N#Cc1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1 85477012 YYOKELCIXZRZQP-UHFFFAOYSA-N 290.366 3.851 30 50 CHEA in-vitro C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O 238901809 MUMGGOZAMZWBJJ-QMROVXIMSA-N 288.431 3.879 30 50 CHEA biogenic,investigational CC1(C)CC(=O)C(CC2=C(O)CC(C)(C)CC2=O)=C(O)C1 4197937 LAGNNAWSJPPMCH-UHFFFAOYSA-N 292.375 3.779 30 50 CHEA N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100046740 SIRKRRJSXWDMMJ-UHFFFAOYSA-N 295.051 3.613 30 50 CHEA C#CCCC1(CCC(=O)Nc2ccc(F)c(C3CC3)c2)N=N1 952881740 PRWMNMLXOIVPCZ-UHFFFAOYSA-N 299.349 3.997 30 50 CHEA Cc1ccc(C(=O)N2c3ccccc3C=C[C@@H]2C#N)cc1 478166 XDWWHAZSPYDPLI-MRXNPFEDSA-N 274.323 3.561 30 50 CHEA Fc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F 1847590 JDCMOHAFGDQQJX-UHFFFAOYSA-N 272.094 3.953 30 50 CHEA in-vitro COc1ccc(/C=C/C(=O)c2cc(C)ccc2O)cc1OC 4252590 JYFHBDZEZQMBMA-VMPITWQZSA-N 298.338 3.614 30 50 CHEA Cc1cc(-c2cccs2)c2c(N)c(C#N)sc2n1 5894369 PYHWLSGOSWQRTR-UHFFFAOYSA-N 271.370 3.787 30 50 CHEA CSc1ncc(C#N)c(Sc2ccc(Cl)cc2)n1 225536168 LUFPARUENQAKMO-UHFFFAOYSA-N 293.804 3.875 30 50 CHEA N#Cc1ccccc1OCCCCn1cnc2ccccc21 2868518 HZHPUKAVNFGRHF-UHFFFAOYSA-N 291.354 3.767 30 50 CHEA Cc1cccc(/C(N)=N/OC(=O)CCC2CCCCC2)c1 4723551 LERYSSUNTKNTGZ-UHFFFAOYSA-N 288.391 3.519 30 50 CHEA CC(=O)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1 5186829 MOHNWBUNTHHROO-UHFFFAOYSA-N 257.333 3.574 30 50 CHEA CC(C)CC[C@H](C)/N=C(/O)c1cccc2oc(O)nc12 328592646 SAFQIZUMADBRLT-JTQLQIEISA-N 276.336 3.663 30 50 CHEA C[C@H]1CCC2=C(C3(CC2)SCCS3)[C@@]1(C)C=O 45071868 GKTSPAHUOPQXLZ-GWCFXTLKSA-N 268.447 3.888 30 50 CHEA C=CCOc1ccc(NC(=O)c2cccc(F)c2)cc1 40895783 CDUFYCMWGUASRF-UHFFFAOYSA-N 271.291 3.643 30 50 CHEA N#Cc1c(Cl)cc(OC(F)(F)F)cc1Cl 238528932 RIUBVSNOURTMSQ-UHFFFAOYSA-N 256.010 3.764 30 50 CHEA CSc1nc(Cl)c(C#N)c(-c2ccc(C)cc2)n1 1387648 ASPBFSRVAPVCDU-UHFFFAOYSA-N 275.764 3.699 30 50 CHEA in-vitro COc1ccc(/C=N/c2ccccc2C)cc1OC 17858789 XPUDSOZEVRVJAG-GZTJUZNOSA-N 255.317 3.763 30 50 CHEA C=CCn1c(COc2ccccc2)nc2ccccc21 114192 FUAYEDDOAXHBOY-UHFFFAOYSA-N 264.328 3.801 30 50 CHEA Cc1c(C(=O)Oc2ccc(C#N)cc2)oc2ccc(F)cc12 1057187 HWZOMVPRJJAGEE-UHFFFAOYSA-N 295.269 3.971 30 50 CHEA COc1cc(C#N)cc(Br)c1OCC=C(C)C 6701864 KUBHXKLQNGGRIC-UHFFFAOYSA-N 296.164 3.674 30 50 CHEA CCCC[C@@H](C)C(O)=Nc1cccc2nc(O)[nH]c12 328591873 BGQLQQOBLPYMGJ-SECBINFHSA-N 261.325 3.683 30 50 CHEA C=C1CC[C@@]2(C)C(OC(C)C)=C(OC(C)C)C(=O)[C@@H]12 71786692 YJOSWXMHOVHTCI-MLGOLLRUSA-N 264.365 3.603 30 50 CHEA CCCOc1ccc(-c2ccccc2C#N)cc1CO 534586671 LYIFWNFZLGKKMS-UHFFFAOYSA-N 267.328 3.506 30 50 CHEA CCc1csc(S[C@@H](C#N)Cc2ccccc2)n1 865388218 VWSMKDIRVWDSRH-CYBMUJFWSA-N 274.414 3.932 30 50 CHEA Fc1ccc(C/N=C(/S)NC2CCCCCC2)cc1 13519638 AQHACEMCZULYGG-UHFFFAOYSA-N 280.412 3.924 30 50 CHEA C[C@@H](Cc1ccccc1)N1CCC(=O)C2=C1CCCC2 208834 CQQFYRXUVKSYBX-AWEZNQCLSA-N 269.388 3.721 30 50 CHEA C=CCSc1nnc(-c2ccc(Br)cc2)o1 4698871 TVYZCPFADFXKOZ-UHFFFAOYSA-N 297.177 3.777 30 50 CHEA CCC(=O)N(Cc1ccccc1)c1nc(C)cc(C)c1C#N 4707347 CMZHDXXUEZCBJW-UHFFFAOYSA-N 293.370 3.513 30 50 CHEA C=CCN(C(=O)NC(=S)c1ccccc1)c1ccccc1 5063801 MOORZYYXIVWTEV-UHFFFAOYSA-N 296.395 3.764 30 50 CHEA Cc1ccccc1CC(=O)Nc1sc2c(c1C#N)CCC2 6741687 GQXFQKAHZVCYTL-UHFFFAOYSA-N 296.395 3.598 30 50 CHEA CCOC1=CC(=O)[C@@H]([C@H](OC)C2([Si](C)(C)C)CC2)CC1 169829320 CPEKADFKQMEUQS-ZFWWWQNUSA-N 296.483 3.773 30 50 CHEA CC[C@H]1CC2(CCC2)CN1c1nccc(C#N)c1Cl 2325829596 NQZTZCNRHLEZDL-LBPRGKRZSA-N 275.783 3.766 30 50 CHEA O=C1C=C(Nc2ccccc2O)C[C@H](c2ccccc2)C1 580419 BMRPVNKWXFHBRM-AWEZNQCLSA-N 279.339 3.835 30 50 CHEA C=CCn1c(CCC2CCCCC2)n[nH]c1=S 5828992 FWLZMEMFVIBISE-UHFFFAOYSA-N 251.399 3.640 30 50 CHEA in-vitro C/C(=C\C(=O)c1ccccc1)NCc1ccccc1 100245764 RFFBEACWBQOMDN-WYMLVPIESA-N 251.329 3.563 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]21C 253637076 YOWOBPTVMDFSMZ-WTGUMLROSA-N 296.410 3.557 30 50 CHEA O=C(O)CC/C(=N\O)c1ccc2oc3ccccc3c2c1 3874285 ODQJWIMYDRXPBG-GHRIWEEISA-N 283.283 3.629 30 50 CHEA N#Cc1c(-c2cccc3cnccc23)cc(C2CC2)nc1N 67434364 WJGFRRIARZYIEB-UHFFFAOYSA-N 286.338 3.628 30 50 CHEA O=C(/C=C/c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1 4591960 UPQLIOBHXQDWPW-JXMROGBWSA-N 292.294 3.972 30 50 CHEA Cc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1 1243716 GVNZBVMCFWWQMS-GZTJUZNOSA-N 294.383 3.798 30 50 CHEA COc1ccc(/C=C2\CCc3ccc(OC)cc3C2=O)cc1 84773 HDHOCGNMVFRDLT-RVDMUPIBSA-N 294.350 3.916 30 50 CHEA biogenic C=CCn1c(-c2csc(C)c2CC)n[nH]c1=S 6519531 MPJVRRILZIGBDP-UHFFFAOYSA-N 265.407 3.726 30 50 CHEA CC(O)=Nc1ccccc1C(=O)/C=C/c1cccnc1 328599653 SSBKSFZJLJEHIL-CMDGGOBGSA-N 266.300 3.586 30 50 CHEA COCC[C@H](Oc1cccc(C#N)c1)c1ccccc1 585135271 NHHAOVBENQHKJI-KRWDZBQOSA-N 267.328 3.715 30 50 CHEA Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(N(C)C)cc1 5212271 VMTVFJIESCOLSZ-GZTJUZNOSA-N 283.331 3.720 30 50 CHEA CCN(CC)c1ccc(/C=N/Nc2ccccc2)cc1 5321810 JXUJNOLMXZGGRG-NBVRZTHBSA-N 267.376 3.979 30 50 CHEA CCCC[C@@H]1CN(Cc2cccc(C#N)c2)C[C@H](C2CC2)O1 1875251606 ZMVWONYJFKDSLB-RTBURBONSA-N 298.430 3.728 30 50 CHEA O=[N+]([O-])c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1 4955565 SZXLLFMXEKZWSA-LICLKQGHSA-N 280.287 3.522 30 50 CHEA Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1Cl 642814285 CKDGSIFTHVOKOR-UHFFFAOYSA-N 286.995 3.601 30 50 CHEA Cc1cc(-c2ccc(Cl)cc2)n2nc(C)c(C#N)c2n1 5050411 MLSPIKYFUWQFJB-UHFFFAOYSA-N 282.734 3.538 30 50 CHEA C[C@@H](c1cccc(-c2nc3cc(C#N)ccc3[nH]2)c1)N(C)C 67513788 GREBTGNENPHTLE-LBPRGKRZSA-N 290.370 3.724 30 50 CHEA Cc1c(C#N)c(-c2ccc([C@@H](C)N(C)C)cc2)c(C)n1C 426537467 JULYZWKJHOVAHH-GFCCVEGCSA-N 281.403 3.803 30 50 CHEA CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1cccc(C#N)c1 6702432 ZETOQMHGCLJOGX-QGZVFWFLSA-N 294.354 3.663 30 50 CHEA C=CCC(O)(CC=C)[C@H](C)NCc1ccc(C)c(C)c1 32598025 NAHCJVAOHHFWMV-INIZCTEOSA-N 273.420 3.665 30 50 CHEA Cc1ccc(-c2ccc(CN3CCC(C#N)CC3)cc2)o1 216207427 WFBGRBZNIQWYLD-UHFFFAOYSA-N 280.371 3.991 30 50 CHEA Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 162528 RFTKKJMESXPXLC-UHFFFAOYSA-N 297.741 3.937 30 50 CHEA CC(C)(C)c1ccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1 4502163 DQIFQVVECCGUSN-CQSZACIVSA-N 297.398 3.595 30 50 CHEA COc1ccc(C(=O)/C=C(\C)NCc2ccc(F)cc2)cc1 4820013 FGXVLBFKXIAMSU-ACCUITESSA-N 299.345 3.711 30 50 CHEA C[C@H]1CCc2nc([C@H](C)Nc3ccc(C#N)nc3)sc2C1 1875275959 VRPMFOPOUJXRSU-QWRGUYRKSA-N 298.415 3.708 30 50 CHEA C=CCC(CC=C)(C(=O)OCC)C(=O)c1ccccc1 2160282 MYMAFPKAEXVZOB-UHFFFAOYSA-N 272.344 3.571 30 50 CHEA N#Cc1c(C(F)(F)F)cc(-c2cccc(Cl)c2)nc1O 4023431 YMKDZXQLWARBNI-UHFFFAOYSA-N 298.651 3.998 30 50 CHEA N#Cc1cnc2ccc(Br)cc2c1Cl 16697144 OCILRHPBZATKKG-UHFFFAOYSA-N 267.513 3.522 30 50 CHEA N=C(NN=C1CCCCC1)SCc1ccccc1 22016912 NNMUQJORAQQCLU-UHFFFAOYSA-N 261.394 3.764 30 50 CHEA COc1ccc(/C=N\Nc2cc(C)c3ccccc3n2)cc1 32606291 NKVCSDVOYZWPHT-UNOMPAQXSA-N 291.354 3.998 30 50 CHEA O=C(/C=C/Nc1ccccc1O)c1ccc(Cl)cc1 447853 CWNWAIBJJGRRSJ-MDZDMXLPSA-N 273.719 3.854 30 50 CHEA C=CCn1c(-c2ccc(OCC(C)C)cc2)n[nH]c1=S 1299337 FHUUEANBWIPYCU-UHFFFAOYSA-N 289.404 3.828 30 50 CHEA Cc1ccc(NC(=O)ON=C2CCCCC2)cc1[N+](=O)[O-] 4583115 UDGYETCAONSOJR-UHFFFAOYSA-N 291.307 3.772 30 50 CHEA C=CCOc1ccc(NC(=O)c2ccccc2)cc1 6746490 UXYYSMPESQFIIP-UHFFFAOYSA-N 253.301 3.504 30 50 CHEA COc1cccc(/C=C/C(=O)c2ccc(F)cc2)c1OC 5073093 SMZKJTCSHIJSTJ-DHZHZOJOSA-N 286.302 3.739 30 50 CHEA COc1cc(O)c(C(=O)/C=C/c2ccc(C)cc2)c(OC)c1 4252591 PWVBSDQARMAGHJ-CMDGGOBGSA-N 298.338 3.614 30 50 CHEA CC[C@H](C(=O)Nc1cccc(C#N)c1)c1ccccc1 311915 GTMGHVKPPOTNTO-INIZCTEOSA-N 264.328 3.691 30 50 CHEA Clc1ccc(/C=N/Nc2nccs2)c(Cl)c1 4038828 WSZSPUIQZIEWPV-MKMNVTDBSA-N 272.160 3.896 30 50 CHEA CCOc1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1 18100381 MFYHNUBVYBISRF-OUKQBFOZSA-N 297.354 3.902 30 50 CHEA CC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103541126 QSFHSDZDCSCCGQ-UHFFFAOYSA-N 290.125 3.824 30 50 CHEA in-vitro O=[N+]([O-])c1ccccc1N/N=C1\C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 1875390436 UTONJOSADZOZTK-NUMWGQGXSA-N 285.347 3.819 30 50 CHEA O=C1/C(=C/c2cccc(Cl)c2)Oc2cc(O)ccc21 543184 CVYVPSFTNGZDMR-AUWJEWJLSA-N 272.687 3.662 30 50 CHEA biogenic C=CCNC(=O)[C@H](Sc1ccccc1)c1ccccc1 5899109 MCWZKEOTIFQDNS-MRXNPFEDSA-N 283.396 3.822 30 50 CHEA N#Cc1ccccc1OCc1cccc(Br)c1 4826897 VLFPOZXJVSKVLA-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA COc1cc(CC(O)=Nc2ccc3nc[nH]c3c2)ccc1C 328591550 CHGOZZVZDFNTTR-UHFFFAOYSA-N 295.342 3.711 30 50 CHEA O=C1/C(=C\O)C[C@H](c2ccccc2)c2ccccc21 3080699 UJAPMEFSGGQZCZ-DVFVSVACSA-N 250.297 3.847 30 50 CHEA Cc1cccc2c3c(ccc12)C(=O)C(C(C)C)=C(O)C3=O 14719994 XUJXNYAIAKCUMO-UHFFFAOYSA-N 280.323 3.995 30 50 CHEA biogenic,in-vitro N#Cc1ccc(Oc2ccc(Cl)cc2)cc1C#N 186561 XNIZTIUZSWYUKC-UHFFFAOYSA-N 254.676 3.876 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 3894525 HDXVSZWKIHQDES-LFYBBSHMSA-N 268.312 3.600 30 50 CHEA biogenic,in-vitro Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccccc2C#N)c1 6702004 QYUPTIKCCHBGHL-AWEZNQCLSA-N 294.354 3.581 30 50 CHEA N#CCc1ccc(NC(=O)OCc2ccccc2)cc1 146808552 OCJOGFVSSNZPRU-UHFFFAOYSA-N 266.300 3.501 30 50 CHEA Nc1ccccc1NC1=CC(=O)C[C@@H](c2ccc(F)cc2)C1 539370 ZUEUKOHEJNYNSQ-ZDUSSCGKSA-N 296.345 3.850 30 50 CHEA N#Cc1cc([N+](=O)[O-])ccc1/C=C/c1cccc([N+](=O)[O-])c1 2167916 AXDFQNZJBNTVJO-SNAWJCMRSA-N 295.254 3.545 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)cc1 4045841 QASJJCFLWLUQLE-YRNVUSSQSA-N 298.338 3.609 30 50 CHEA biogenic C/C(=N\OCc1ccc(Cl)cc1)c1cnc(C)nc1C 5678555 JJVUWLLKMHNZHQ-YBFXNURJSA-N 289.766 3.688 30 50 CHEA C=C(C)COc1ccccc1C(=O)Nc1ccccc1O 9877536 QANVPBDBNOTLOU-UHFFFAOYSA-N 283.327 3.599 30 50 CHEA C=CCn1c(S)nnc1[C@@H](C)Oc1ccccc1Cl 17023905 KFMDXJPUPSOPCM-SECBINFHSA-N 295.795 3.546 30 50 CHEA in-vitro CC1(C)OB(c2ccc(-c3ccccc3)cc2)OC1(C)C 169747280 REDKQKNJWVIPIO-UHFFFAOYSA-N 280.176 3.653 30 50 CHEA in-vitro Cc1c(C#N)cc(Br)cc1C(F)(F)F 1857783623 FKPXUADFHJDHIU-UHFFFAOYSA-N 264.044 3.648 30 50 CHEA COc1ccc2nc(Oc3ccccc3C#N)c(C)nc2c1 2325865147 PAWXIXCRGOKUPQ-UHFFFAOYSA-N 291.310 3.611 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C 3201986 ICTXHFFSOAJUMG-UEDWAMCQSA-N 298.426 3.637 30 50 CHEA biogenic CCN(CC)c1ccc(/C=N/Nc2ccccc2)c(O)c1 4992011 VKZXHNORZJCJDH-QGOAFFKASA-N 283.375 3.684 30 50 CHEA CC(C)(C#N)CC(=O)N[C@@H]1CC[C@H](c2ccc(F)cc2)C1 280111300 XVESQNSPJJQGBN-DZGCQCFKSA-N 288.366 3.518 30 50 CHEA CC(/N=N/c1ccccc1)=N\Nc1ccccc1C(=O)O 4582998 WTWBGQKTTXYPJA-YLUJPUDGSA-N 282.303 3.914 30 50 CHEA C=CCOc1ccccc1CNc1ccc(C(=O)O)cc1 2862381 DHERCARSIDQEOQ-UHFFFAOYSA-N 283.327 3.562 30 50 CHEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)c1ccco1 55358215 KKUJHUHFWAEUDM-GJZGRUSLSA-N 271.360 3.961 30 50 CHEA Cc1nn(C2CCCC2)c2[nH]c(-c3ccc(C#N)cc3)nc12 65507495 LSZQKPPVFQANMQ-UHFFFAOYSA-N 291.358 3.722 30 50 CHEA O=[N+]([O-])c1ccccc1N/N=C1\C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 1875390434 UTONJOSADZOZTK-FSPJZJPYSA-N 285.347 3.819 30 50 CHEA C[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1cn2ccccc2c1C#N 170632206 GBBUTSGEHDRZJU-VKJFTORMSA-N 293.414 3.964 30 50 CHEA CCOC1=CC(=O)[C@H]([C@@H](OC)C2([Si](C)(C)C)CC2)CC1 169829323 CPEKADFKQMEUQS-UKRRQHHQSA-N 296.483 3.773 30 50 CHEA CCC[C@@H](NC(=O)c1cccc(C#N)c1)c1ccccc1 14903603 QUPUEJDCSRXGAI-QGZVFWFLSA-N 278.355 3.829 30 50 CHEA CC(C)/N=C1\SCN(c2ccccc2)C(=O)N1C(C)C 39321320 HSXMWAMNNUETHN-PEZBUJJGSA-N 291.420 3.792 30 50 CHEA in-vitro CCCCCCCCCCCCCC(=O)NCCO 59725634 JHIXEZNTXMFXEK-UHFFFAOYSA-N 271.445 3.796 30 50 CHEA in-vitro C#CC[C@H](C)NC1CCN(c2ccc(C(C)(C)C)cc2)CC1 170042783 ZLQWZUUVXLMWFG-INIZCTEOSA-N 298.474 3.954 30 50 CHEA FC(F)(F)c1cccc(/N=C2\CCCCCN2)c1 1510325 DKFANZYBLOUZNJ-UHFFFAOYSA-N 256.271 3.899 30 50 CHEA O=C1CCC2=C1[C@H](c1ccccc1)Nc1ccccc1N2 54202290 LYNZGEOPZFPYRL-SFHVURJKSA-N 276.339 3.882 30 50 CHEA C=CCN(Cc1ccccc1Cl)C(=O)c1cccn1C 55041976 IAJZYAQCEVRXFU-UHFFFAOYSA-N 288.778 3.507 30 50 CHEA CC1(C)OB([C@H]2CCc3ccccc3C2)OC1(C)C 197906922 OMHXKOBTZOWRPG-AWEZNQCLSA-N 258.170 3.638 30 50 CHEA Cc1cccc(-c2nnc(S[C@H](C)CCC#N)n2C)c1 252507975 WZDWAZIGQYCFEJ-GFCCVEGCSA-N 286.404 3.575 30 50 CHEA O=[N+]([O-])c1ccc(O)c(C=Nc2cccc3cccnc23)c1 254342182 HTTIIADQECIAKC-UHFFFAOYSA-N 293.282 3.599 30 50 CHEA C[C@@H]1CC[C@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1C 348931431 BGABDWXAWAJMPA-JMSVASOKSA-N 271.364 3.504 30 50 CHEA Cc1cc(C)cc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 12403639 ONGGLRPGYSKLST-CXUHLZMHSA-N 270.288 3.668 30 50 CHEA CC(C)=C[C@@H]1[C@H](C(=O)[C@H](C#N)c2cc(C)nc(C)n2)C1(C)C 252517126 AJNYFYOZLVZJPF-IIAWOOMASA-N 297.402 3.508 30 50 CHEA C=CCCCC(=O)Nc1ccccc1Br 2810271 FIHAMDPNXMFWTP-UHFFFAOYSA-N 268.154 3.744 30 50 CHEA CN(Cc1cn2ccccc2c1C#N)C1CCCCC1 170627109 MADVLJUOTQHDDA-UHFFFAOYSA-N 267.376 3.575 30 50 CHEA CC1(C)OB(c2cccc(Cl)c2C(F)F)OC1(C)C 306433095 VTEOCEPGYWSNPY-UHFFFAOYSA-N 288.530 3.577 30 50 CHEA N#C[C@H](C(=O)Cc1ccccc1)c1ccc(Cl)cc1 404629 YCJMPRBLQDWITE-HNNXBMFYSA-N 269.731 3.759 30 50 CHEA CC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1 3895370 LTEXLUXFVUIUEF-ODPUSEOTSA-N 290.366 3.943 30 50 CHEA CCc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1 541218 LJRYGGAANNKAPA-SXGWCWSVSA-N 266.296 3.571 30 50 CHEA biogenic O=C1/C(=C/c2c(F)cccc2Cl)Oc2cc(O)ccc21 541808 CYXLDICAQDGQHC-AUWJEWJLSA-N 290.677 3.801 30 50 CHEA C=CCOc1cccc(NC(=O)COc2ccc(C)cc2)c1 12137977 IMLASXHGHZBTBI-UHFFFAOYSA-N 297.354 3.577 30 50 CHEA Cc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 4289062 SGCDUQWVNMXCOR-JXMROGBWSA-N 267.284 3.799 30 50 CHEA Cc1cc([N+](=O)[O-])ccc1NC(=O)ON=C1CCCCC1 4583112 BELUPCVXKGSVCP-UHFFFAOYSA-N 291.307 3.772 30 50 CHEA C#CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1OC 4619891 WQTLAZPUPGJBGZ-PKNBQFBNSA-N 292.334 3.603 30 50 CHEA Cc1ccsc1-c1cc(-c2cccnc2)nc(N)c1C#N 34943709 CLDRRTQWRKXTDB-UHFFFAOYSA-N 292.367 3.634 30 50 CHEA C=CCn1cc(CN[C@@H](CC)c2ccccc2)c(C)n1 55042511 SOALEQSCPUJNTO-KRWDZBQOSA-N 269.392 3.618 30 50 CHEA CC(C)(C)OC(=O)n1c(Cl)cc2cc(C#N)ccc21 261493649 GNWUTJFUMDKAAN-UHFFFAOYSA-N 276.723 3.950 30 50 CHEA CN1/C(=C\C=Nc2ccccc2)Oc2ccccc21 409415905 PKXLNYFVPPQIKL-UKXHJIFTSA-N 250.301 3.759 30 50 CHEA in-vitro Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1C 121110 DPODLIJMMLESBA-CXUHLZMHSA-N 270.288 3.668 30 50 CHEA CN(C)/C=C/C(=O)c1ccc(Oc2ccccc2)cc1 142901 NTMJZPOGRHQRGY-OUKQBFOZSA-N 267.328 3.737 30 50 CHEA CN(C)/C=C/C(=O)c1ccc(OCc2ccccc2)cc1 34220496 NVNTWLKFIWLXKS-OUKQBFOZSA-N 281.355 3.524 30 50 CHEA CC[C@@H]1/C(=N\O)C[C@H](c2ccco2)N[C@H]1c1ccco1 138633441 RJPIWROLZXALRW-HZJPGISWSA-N 274.320 3.505 30 50 CHEA Cc1cccc2ncnc(N[C@@H](C)c3ccc(C#N)cc3)c12 170652362 ZSBDSJZDZSPLAT-ZDUSSCGKSA-N 288.354 3.983 30 50 CHEA CCOC(=O)c1ccc(/N=C/N(C)c2ccccc2)cc1 5139818 GNGYPJUKIKDJQT-QGOAFFKASA-N 282.343 3.660 30 50 CHEA in-vitro Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3)S2)cc1 16661706 VVNCDVQAXGQGQY-PTNGSMBKSA-N 294.379 3.887 30 50 CHEA Cc1cc(CN2CCCC2)cc(Oc2ncccc2C#N)c1 67866982 AUKLBRDRWGIVSX-UHFFFAOYSA-N 293.370 3.650 30 50 CHEA N#Cc1ccc(N2CCC3(CC3)C2)cc1C(F)(F)F 400419836 XMFJCUHQRVHYPK-UHFFFAOYSA-N 266.266 3.567 30 50 CHEA N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 1772572704 CGXBPMZRTMXEIA-SNAWJCMRSA-N 277.302 3.931 30 50 CHEA C=CCOc1cccc(C(=O)Nc2cc(C)ccc2OC)c1 4842755 JCMJGEBLRJEYEC-UHFFFAOYSA-N 297.354 3.821 30 50 CHEA O=[N+]([O-])c1ccc(/N=C/c2ccccc2Cl)c(O)c1 100456082 XNGYLXVELCXOFG-OVCLIPMQSA-N 276.679 3.704 30 50 CHEA O=C1C=C(Nc2cccc(Cl)c2)c2ccccc2C1=O 100365543 MMOSKPXRCBLZDG-UHFFFAOYSA-N 283.714 3.558 30 50 CHEA CNOC(=O)N1c2ccccc2Sc2ccccc21 137991565 CQJWZQILMRDCEF-UHFFFAOYSA-N 272.329 3.560 30 50 CHEA CCc1nc(SCC#N)c2oc3ccccc3c2n1 5561668 GPFDPWMOGBGYEH-UHFFFAOYSA-N 269.329 3.554 30 50 CHEA O=[N+]([O-])c1ccccc1N/N=C/c1ccc(Cl)cc1 4588554 BMHBDZCNPJTGAH-OQLLNIDSSA-N 275.695 3.694 30 50 CHEA COc1ccc(C(=O)/C=C/Nc2ccc(F)c(F)c2)cc1 476067 XDWYUWZATNQRAP-CMDGGOBGSA-N 289.281 3.782 30 50 CHEA O=C(O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 4774958 VZEJBHQYZBEMMM-YBFXNURJSA-N 291.306 3.994 30 50 CHEA C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 4990405 FKBMHUWSTMUHOA-MHWRWJLKSA-N 273.267 3.570 30 50 CHEA C=CCn1c([C@@H](C)Oc2ccc(F)cc2F)n[nH]c1=S 13321197 AIAPXESGIAPXLF-MRVPVSSYSA-N 297.330 3.545 30 50 CHEA Cc1nc(N/N=C\c2ccc(Cl)cc2)sc1C 31904215 OVMPAFQBTARCTJ-AUWJEWJLSA-N 265.769 3.859 30 50 CHEA Cc1cccc2ncnc(NCc3cc(C#N)ccc3F)c12 170652385 JRJDLOQXUHTAIN-UHFFFAOYSA-N 292.317 3.561 30 50 CHEA N#C[C@H](NC(=O)c1ccc(C(F)F)cc1)C1CCCCC1 330576265 MYSZMBDFERPDDK-AWEZNQCLSA-N 292.329 3.826 30 50 CHEA N#Cc1cccc(-c2nnc(-c3cccc(Cl)c3)o2)c1 1253735430 MQLOBZJZNAYQKV-UHFFFAOYSA-N 281.702 3.929 30 50 CHEA C=C(C)COc1cc2oc(=O)cc(CC)c2cc1Cl 458776 KRMWXKCASAFNNK-UHFFFAOYSA-N 278.735 3.964 30 50 CHEA CC[C@H](C)N(CC#Cc1ccccc1)Cc1nccs1 55211134 AIJMWEMDJPEIAC-HNNXBMFYSA-N 284.428 3.795 30 50 CHEA N#CCCN(CCC#N)Cc1cccc(Cl)c1Cl 180041720 OUZHALDSFDSRQZ-UHFFFAOYSA-N 282.174 3.623 30 50 CHEA Cc1c(C#N)c(-c2ccc([C@H](C)N(C)C)cc2)c(C)n1C 426537468 JULYZWKJHOVAHH-LBPRGKRZSA-N 281.403 3.803 30 50 CHEA N#C[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21 188822 NDVVCBGPWQMFDQ-QMMMGPOBSA-N 275.149 3.874 30 50 CHEA CC(=O)Nc1ccc(N/C(C)=C\C(=O)c2ccccc2)cc1 2963133 ZFDBAHKBTNEPFX-SEYXRHQNSA-N 294.354 3.844 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 3201935 BFPYWIDHMRZLRN-MDMHHNQBSA-N 296.410 3.613 30 50 CHEA biogenic Cc1ccc(/C=C/C(=O)c2cc(F)ccc2O)cc1 4939516 YGHOPZJDQCVZTO-SOFGYWHQSA-N 256.276 3.736 30 50 CHEA O/N=C1/C=C(c2ccccc2)/C(=N/O)C=C1c1ccccc1 102311608 HSLFFQCWVDTMOX-YAFCTCPESA-N 290.322 3.828 30 50 CHEA Cc1cccc(N2CCC(N3CCC[C@](C)(C#N)C3)CC2)c1 670468933 RYOHJPUVNPHJMM-LJQANCHMSA-N 297.446 3.590 30 50 CHEA N#Cc1ccncc1OCCc1ccc2ccccc2c1 2325854989 CJXIMRVPILDOPW-UHFFFAOYSA-N 274.323 3.728 30 50 CHEA O=C1c2ccccc2CSC[C@@]12O[C@@H]2c1cccs1 4085361 KPNUVJYTDMMWSA-HUUCEWRRSA-N 288.393 3.688 30 50 CHEA Cc1ccc(NC(=S)N/N=C2/CCC[C@@H](C)C2)cc1 16134170 FGHBFLJBDNXLIJ-OFWFEXPASA-N 275.421 3.848 30 50 CHEA Cc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1 17180690 FGAVFMDVTVQQLO-GZTJUZNOSA-N 294.383 3.798 30 50 CHEA C=CCC(O)(CC=C)[C@@H](C)NCC(CC)(CC)CCC#N 32576429 BUVZXNBSKFNICW-MRXNPFEDSA-N 292.467 3.958 30 50 CHEA N#Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](c1cccc(O)c1)N2 16649151 UJAWKDAXAYUVLQ-BMGDILEWSA-N 292.338 3.508 30 50 CHEA Cc1ccccc1[C@@H]1C[C@@H](C)N(C[C@@H](C#N)CCC#N)C1 247448102 YRHWYOMJQGYPPD-BRWVUGGUSA-N 281.403 3.616 30 50 CHEA C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCC2)c1 258287 PGYOJSVHHIFEBK-UHFFFAOYSA-N 272.392 3.760 30 50 CHEA C=CCN(Cc1ccccc1C)Cc1ccccc1O 55253702 HOCSMQKCOZJFQR-UHFFFAOYSA-N 267.372 3.889 30 50 CHEA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)[C@@H]4O[C@@H]4[C@@]3(C)[C@H]1CC2 257345535 AELKZYLQKXEYRL-RFUAYJEFSA-N 288.431 3.976 30 50 CHEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCc3ccccc31)C2 100261382 QTGMJZNXKBXVIY-HNAYVOBHSA-N 281.399 3.958 30 50 CHEA biogenic COc1ccc(OC)c(C(=O)/C=C/c2ccc(C)s2)c1 6341402 RFWGFLMKERETJP-BQYQJAHWSA-N 288.368 3.970 30 50 CHEA C=CCN(CC=C)CCOc1ccc(Cl)cc1C 20272791 GXFSVRVGWSVQAA-UHFFFAOYSA-N 265.784 3.701 30 50 CHEA CC(C)c1ccc(C#N)c(-c2ccc3c(c2)OCCO3)n1 426428876 IFQFPEFZGDUKEC-UHFFFAOYSA-N 280.327 3.515 30 50 CHEA C=C(C)C1(O)[C@H]2CC[C@H]1c1c(F)c(F)c(F)c(F)c12 101049665 HUOBNADKIFJEDA-BQBZGAKWSA-N 272.241 3.525 30 50 CHEA CC[C@@H](c1ccccn1)N(C)Cc1ccccc1C#N 67974568 DSEIGSBRMHHNNL-KRWDZBQOSA-N 265.360 3.536 30 50 CHEA C[C@@H]1CCC[C@@](C#N)(NC(=O)c2ccc(Cl)c(F)c2)C1 155436247 XYIFVSJWYVTAAU-MEBBXXQBSA-N 294.757 3.681 30 50 CHEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)c1cc[nH]c1C 328614551 AISQKGQLVDPCML-NSHDSACASA-N 289.404 3.513 30 50 CHEA Cc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1 169978303 ZATGPSLHJMDVSV-UHFFFAOYSA-N 294.203 3.961 30 50 CHEA in-vitro N#CCc1cc(C(F)(F)F)ccc1C(F)(F)F 2569909 PMNBXHKKVPKJER-UHFFFAOYSA-N 253.145 3.790 30 50 CHEA Cc1ccc(C(=O)C[n+]2ccc3ccccc3c2)c(C)c1 2597209 OLOOQVANIJCXQG-UHFFFAOYSA-N 276.359 3.627 30 50 CHEA O=C(/C=C\c1ccoc1)c1ccc(OC(F)F)cc1 6828997 RQFQSEUMPBIDTC-BHQIHCQQSA-N 264.227 3.777 30 50 CHEA CC(C)(C#N)CC(=O)N[C@H]1CCCC[C@@H]1Cc1ccccc1 330701463 HRCISPJVAYLZPQ-SJORKVTESA-N 298.430 3.844 30 50 CHEA Cc1c(-c2cc(F)cc3cccnc23)cc(C#N)n1C 426407510 ITENLZKCNVNWHI-UHFFFAOYSA-N 265.291 3.560 30 50 CHEA CCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 2565997 KSNJEADFLJNDCP-UHFFFAOYSA-N 296.363 3.711 30 50 CHEA in-vitro C=C(C)[C@@H]1CC=C(CN(C)C[C@H](O)c2ccccc2)CC1 4021280 XNHMFURBSNSIDA-MJGOQNOKSA-N 285.431 3.954 30 50 CHEA C=CCOc1cccc(C(=O)Nc2ccccc2)c1 6701065 SRDJGVSELHOEEK-UHFFFAOYSA-N 253.301 3.504 30 50 CHEA CC[C@H](C)Oc1ccc(C(=O)Nc2ccccc2C#N)cc1 10288015 SAZUOYHLVYXULN-ZDUSSCGKSA-N 294.354 3.988 30 50 CHEA C=CCC[C@H](Nc1cn[nH]c(=O)c1Cl)c1ccccc1 154570357 XTJFNLSQMBHSDN-LBPRGKRZSA-N 289.766 3.543 30 50 CHEA CC(C)(C)[C@H]1OCC[C@@H]1C/N=C(/O)CCCn1cccc1 328613861 UMMSGTMJRNKSOW-ZBFHGGJFSA-N 292.423 3.676 30 50 CHEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)[C@@H]1CC1(C)C 328620210 GURZRTSKEYCKGP-MNOVXSKESA-N 278.421 3.874 30 50 CHEA CCc1ccc([C@H](C#N)N(C)C(=O)CC2CCCC2)cc1 408516981 GPQVTYUZKZYRJI-KRWDZBQOSA-N 284.403 3.852 30 50 CHEA Cc1cccc[n+]1CC(=O)c1ccc(-c2ccccc2)cc1 3125021 KMGOCTVFCMVWFG-UHFFFAOYSA-N 288.370 3.832 30 50 CHEA COc1ccc(/C=C/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1 4528851 CZVYLXGOXRNJPZ-FJRPBXJISA-N 297.314 3.715 30 50 CHEA COc1ccc(N/C(S)=N\Cc2cccs2)cc1 13556262 UOJOTAZXNLWDSC-UHFFFAOYSA-N 278.402 3.655 30 50 CHEA CSC1=NC2(CCCCC2)CC12C=CC(=O)C=C2 87385 XPCUYQDXKBDDMJ-UHFFFAOYSA-N 261.390 3.536 30 50 CHEA CCSc1sc(CCN(CC)CC)cc1/C=N/O 186499 PJIHEDLZYGOMJX-GXDHUFHOSA-N 286.466 3.553 30 50 CHEA COc1ccc(C(=O)/C=C/Nc2ccccc2C)cc1OC 352422 PIAHVMAIMIVTPB-ZHACJKMWSA-N 297.354 3.821 30 50 CHEA O=C1C=C(O)C[C@H](c2ccc(C(F)(F)F)cc2)C1 2577504 GBQFDYLJNZTZOS-VIFPVBQESA-N 256.223 3.594 30 50 CHEA CC(=O)/C(=C/c1ccccc1)Oc1ccc(C#N)cc1 3116988 IKIXSQVRFRUWLQ-BOPFTXTBSA-N 263.296 3.567 30 50 CHEA CN(C)c1ccc([C@@H]2O[C@@H]2c2ccc(N(C)C)cc2)cc1 3121386 XNADSOQHMLVBEF-HDICACEKSA-N 282.387 3.631 30 50 CHEA C=CCOc1ccc(C(=O)Nc2cccc(F)c2)cc1 12343888 XVUARMUHEFYMQP-UHFFFAOYSA-N 271.291 3.643 30 50 CHEA COc1ccc(C(=O)C/C=N/c2ccccc2)cc1 102302232 MGSWTOGMGRCLMD-SFQUDFHCSA-N 253.301 3.671 30 50 CHEA N#Cc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 385367 XQHNFBJKPLDKBA-UHFFFAOYSA-N 290.244 3.829 30 50 CHEA N#C[C@@H]1C=Cc2ccccc2N1C(=O)c1ccc(Cl)cc1 398962 LUVKPKVQLSIRFM-HNNXBMFYSA-N 294.741 3.906 30 50 CHEA CCC(C)(C)[C@@H]1CCc2c(sc(NC=O)c2C#N)C1 575966 GAIFBJOQQVTTNQ-SNVBAGLBSA-N 276.405 3.729 30 50 CHEA Cc1ccc(C(=O)/C=C\Nc2ccccc2[N+](=O)[O-])cc1 4754738 HHTFONJDKXIEEG-KHPPLWFESA-N 282.299 3.712 30 50 CHEA CSC1=N/C(=C\C(C)=C\c2ccccc2)C(=O)S1 4755295 LOKLGBXASGGZCP-RFDRRPSGSA-N 275.398 3.966 30 50 CHEA COc1ccc(-c2cccc(CC(C)(C)C#N)c2)c(CO)c1 596642896 WLTNGAXRDZFLAD-UHFFFAOYSA-N 295.382 3.947 30 50 CHEA Cc1cccc(/N=C/c2ccc3c(c2)OCO3)c1C 2164425 HMJCYXAENKXVRG-RQZCQDPDSA-N 253.301 3.783 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(O)c1 4038634 RJXHSDFJYBWDGV-JXMROGBWSA-N 268.312 3.605 30 50 CHEA biogenic CCN1/C(=C/C(=O)C2CC2)Sc2cc(C)ccc21 4595361 ZOCRVPLGBWSGIP-DHDCSXOGSA-N 259.374 3.748 30 50 CHEA Cc1cc(-c2nn(-c3ccccc3)cc2/C=N/O)ccc1F 1857799790 CCUYOEXQTMYNHZ-VXLYETTFSA-N 295.317 3.795 30 50 CHEA C[C@H]1C[C@@H](NC(=O)Nc2cccc(C#N)c2)CC[C@H]1C 348931436 BGABDWXAWAJMPA-XUJVJEKNSA-N 271.364 3.504 30 50 CHEA CO/N=C/c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1 3028595 VPPXQVPBNXEHNN-XNTDXEJSSA-N 288.328 3.726 30 50 CHEA C=CCc1ccccc1OCCNCc1ccccc1 2821777 ALXKJVJLAUXDLW-UHFFFAOYSA-N 267.372 3.584 30 50 CHEA O=C(/C=C/c1ccc(-c2ccccc2)o1)c1ccnc(O)c1 806556511 VIOSACORAWRVFJ-SOFGYWHQSA-N 291.306 3.943 30 50 CHEA Cc1c(CCC#N)c(Cl)n2c(nc3ccccc32)c1C#N 2362956 RGGOHSDXPOPRSK-UHFFFAOYSA-N 294.745 3.777 30 50 CHEA Cc1n[nH]c2c1[C@H](c1ccoc1)C1=C(CC(C)(C)CC1=O)N2 6953320 YQOOTGPVAAPDOA-AWEZNQCLSA-N 297.358 3.512 30 50 CHEA Cc1cc(C(=O)/C=C/N(C)C)c2c(c1)[C@@H](C)CC(C)(C)N2 334161036 ROQPFXACABRTMC-GWJCSSMESA-N 286.419 3.951 30 50 CHEA CC(C)Cn1cncc1CNc1nc(C(C)C)ccc1C#N 952860847 UTJIJDCVWFNDSW-UHFFFAOYSA-N 297.406 3.541 30 50 CHEA CC(C)CNC1=CC(=O)C[C@H](c2cccc(Cl)c2)C1 5062151 JWHDZSGBEPDVQI-CYBMUJFWSA-N 277.795 3.916 30 50 CHEA Cc1ccc(C(=O)/C=C\Nc2cccc([N+](=O)[O-])c2)cc1 15856399 ZLYHOFAZQKUJBA-KTKRTIGZSA-N 282.299 3.712 30 50 CHEA CC1(C#N)CN(C(c2ccccc2)c2ccccc2)C1 34188955 NSWNPSGUBRKOGU-UHFFFAOYSA-N 262.356 3.621 30 50 CHEA N#Cc1cccnc1-c1ccccc1OC(F)(F)F 65530703 ZBMDXBLRDIARLM-UHFFFAOYSA-N 264.206 3.519 30 50 CHEA N#Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1ccccc1)N2 104291469 OJBHROLRSPCVNR-FHLIZLRMSA-N 276.339 3.803 30 50 CHEA C[C@@H](C(=O)N(CC#N)C1CCCC1)c1cc2ccccc2o1 176442433 NTKLMGNLCXWVMD-CYBMUJFWSA-N 296.370 3.831 30 50 CHEA COc1cccc(-c2ccc(C)c(C#N)c2)c1OC 725264199 OTPWAPCAVZBBMX-UHFFFAOYSA-N 253.301 3.551 30 50 CHEA C#CCCC1(CCC(=O)N2c3ccccc3CC[C@H]2C)N=N1 952882123 LWOANPGBWSVISE-CQSZACIVSA-N 295.386 3.710 30 50 CHEA O=[N+]([O-])c1cccc(N/N=C/c2c[nH]c3ccccc23)c1 4947644 NNAZNXKJPWOIAP-LICLKQGHSA-N 280.287 3.522 30 50 CHEA O=C(Nc1ccc(C#Cc2ccccc2)cc1)C(F)(F)F 4088236 JZSYMWHPSOGDEI-UHFFFAOYSA-N 289.256 3.587 30 50 CHEA N#C[C@H]1CCCN(C(=O)c2ccc(-c3cccs3)cc2)C1 426438939 UHNDXKBWSRAHML-CYBMUJFWSA-N 296.395 3.791 30 50 CHEA N#Cc1c(N)nc2c(c1-c1ccsc1)CCCCCC2 19536443 BAPJHBMTIXQNTL-UHFFFAOYSA-N 283.400 3.923 30 50 CHEA Cc1cnc(SCC#Cc2ccc(Cl)cc2)nc1 154349771 SGSBHYPXVLKEOY-UHFFFAOYSA-N 274.776 3.582 30 50 CHEA N#CCc1cc(Cl)c(OC(F)F)c(Cl)c1 263624465 QSVFUHXUVAXMBC-UHFFFAOYSA-N 252.047 3.661 30 50 CHEA CC(C)c1ccc(-c2nc(=S)[nH]c(O)c2C#N)cc1 17917151 YHCINZDPOKTYIF-UHFFFAOYSA-N 271.345 3.507 30 50 CHEA C=CCOc1ccc(NC(=O)c2cccs2)cc1 4840121 CHTFSTCCQPSESP-UHFFFAOYSA-N 259.330 3.565 30 50 CHEA CC(C)[C@H](Sc1ccccc1)C1=C(O)CCC1=O 101082243 FUVVVDMGLGEIHU-HNNXBMFYSA-N 262.374 3.978 30 50 CHEA Cc1ccc(/C=N/Nc2nc3ccccc3nc2C)cc1 4085214 YOXWQIQVLVZAEV-WOJGMQOQSA-N 276.343 3.693 30 50 CHEA O/C(CCc1cnc[nH]1)=N/C[C@@H]1C[C@H]1C1CCCCC1 329356333 WEHGGVJEPKXKKI-ZFWWWQNUSA-N 275.396 3.515 30 50 CHEA Cc1cc(C(=O)/C=C/N(C)C)c2c(c1)[C@H](C)CC(C)(C)N2 334161037 ROQPFXACABRTMC-SBDDDAINSA-N 286.419 3.951 30 50 CHEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O 238901810 MUMGGOZAMZWBJJ-VWQYPGANSA-N 288.431 3.879 30 50 CHEA biogenic,investigational N#Cc1ccc(NC(=O)CCCc2ccccc2)cc1 458327 FUDNOEFRKFIJMN-UHFFFAOYSA-N 264.328 3.520 30 50 CHEA Fc1c(F)c(Cl)c(F)c(C(F)(F)F)c1F 2243101 WFPMVEWSBGBVKV-UHFFFAOYSA-N 252.516 3.915 30 50 CHEA C=CCN(C(=O)c1ccc(Cl)c(C)c1)C(C)C 67654590 QCINHJNQUKNVAR-UHFFFAOYSA-N 251.757 3.685 30 50 CHEA CC(C)[C@H]1c2ccccc2CCN1c1cccc(C#N)n1 594582836 KOFPYOBUMBZLJU-SFHVURJKSA-N 277.371 3.713 30 50 CHEA C=CCCc1ccccc1NC(=O)NC[C@@]1(C)CC1(F)F 667029043 NWUWLQJGTGZNNY-OAHLLOKOSA-N 294.345 3.972 30 50 CHEA Cc1nc2cc(-c3cccnc3C#N)ccc2s1 1242311493 YDFSYEVMMNCBGO-UHFFFAOYSA-N 251.314 3.538 30 50 CHEA N#Cc1nc([C@@H]2C[C@@H]2c2cccc(F)c2)oc1NC1CC1 1857799716 VVERMBUDCSJNCF-CHWSQXEVSA-N 283.306 3.531 30 50 CHEA COC(=O)c1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 5068323 POMIMGJTJRPWKN-NYYWCZLTSA-N 284.286 3.508 30 50 CHEA N#Cc1ccc(Sc2ncnc3cc(F)c(F)cc23)cc1 170642783 YSZVUZAPDPHPRG-UHFFFAOYSA-N 299.305 3.931 30 50 CHEA CC(C)(c1ccccc1)c1ccc(OC[C@H]2CO2)cc1 1850274 MHTUIBIYJWEQKA-KRWDZBQOSA-N 268.356 3.790 30 50 CHEA COc1ccc(N/C=C\C(=O)c2ccc(C)cc2)cc1 4754554 PISIXTVXKZVTBF-QXMHVHEDSA-N 267.328 3.812 30 50 CHEA CCCCCCCCCCCCCC(=O)NCC(=O)O 71788297 DYUGTPXLDJQBRB-UHFFFAOYSA-N 285.428 3.888 30 50 CHEA endogenous,in-man C#CCN(C(=O)c1cccc(SC(F)(F)F)c1)C1CC1 585107802 ZSNMPBVBCUPCNH-UHFFFAOYSA-N 299.317 3.536 30 50 CHEA CC(C)SCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169935514 HAHJLCCHKXUCTQ-UHFFFAOYSA-N 292.253 3.627 30 50 CHEA CCCC(=O)Nc1ccc(C#Cc2ccccc2)cc1 1384314 QANIAORLZJKBAP-UHFFFAOYSA-N 263.340 3.825 30 50 CHEA Oc1ccc(Br)cc1/C=N/Nc1ccccc1 4739159 CUHVDGAHCMUDKL-OQLLNIDSSA-N 291.148 3.601 30 50 CHEA N#CC1CCN(Cc2cccc(OC3CCCC3)c2)CC1 123681742 WEEABHBCTLDWHP-UHFFFAOYSA-N 284.403 3.744 30 50 CHEA COc1cccc(/C(C)=N/N=C(\C)c2cccc(OC)c2)c1 4990530 LMCPRWZQDNXFNB-IWGRKNQJSA-N 296.370 3.937 30 50 CHEA C=CCOc1ccccc1NC(=O)C1CCCCC1 9815266 COEKUZZWWSBAMB-UHFFFAOYSA-N 259.349 3.770 30 50 CHEA Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1 52948 YKZZBXRNQJRYIP-UHFFFAOYSA-N 288.397 3.607 30 50 CHEA CCSC1=N/C(=C\c2ccc(OC)c(C)c2)C(=O)S1 4755256 XAFSWDRVVWSDKY-FLIBITNWSA-N 293.413 3.727 30 50 CHEA O=C1/C(=C\Nc2ccccc2O)CCc2ccccc21 5785729 ZKQLAYNMBCJOCL-QBFSEMIESA-N 265.312 3.517 30 50 CHEA CC(C)CC[C@H]1C[C@@H]1C(=O)Nc1ccccc1C#N 12382193 SSBUZOOIRWMMGG-JSGCOSHPSA-N 256.349 3.569 30 50 CHEA Cc1ccc(NC2=CC(=O)C[C@@H](c3ccco3)C2)c(N)c1 13771978 WAJXUMQZCVYADW-LBPRGKRZSA-N 282.343 3.613 30 50 CHEA CC[C@@H](CC(F)(F)F)/N=C(/O)c1c(C(C)C)n[nH]c1C 330843444 BGYBWOPKZBCWNE-VIFPVBQESA-N 291.317 3.877 30 50 CHEA Cc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1 215841535 DJHQRNVXHJMISZ-UHFFFAOYSA-N 259.312 3.719 30 50 CHEA C=CCn1c(N)c(-c2nc3ccccc3[nH]2)sc1=S 58514 ZQAGWXVDVGMIGQ-UHFFFAOYSA-N 288.401 3.591 30 50 CHEA CCS/C(=N/Nc1cccc(Cl)c1C)C(C)=O 276428 BMHSUNCGYVZUHQ-NTCAYCPXSA-N 270.785 3.716 30 50 CHEA C=CCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1 2556802 XGRKLNHEYFRXFW-UHFFFAOYSA-N 293.322 3.732 30 50 CHEA in-vitro C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCC 4566955 KPTHTCMGXRBFQW-UHFFFAOYSA-O 297.507 3.896 30 50 CHEA C=CCSc1ccccc1C(=O)NC1CCCC1 6743121 NSDMTLFGBCOUQS-UHFFFAOYSA-N 261.390 3.637 30 50 CHEA C[C@H]1c2ccccc2CCN1c1cccc(F)c1C#N 301484599 GTSSCFIRFHSUTD-LBPRGKRZSA-N 266.319 3.821 30 50 CHEA O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(Cl)c2)c1 5286757 RIZSGWHYILYJNE-OVCLIPMQSA-N 276.679 3.704 30 50 CHEA C=CCNCc1cccc(OCc2ccc(C)cc2)c1 6744766 VNCYYVFXHBLMEJ-UHFFFAOYSA-N 267.372 3.850 30 50 CHEA N#Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@H](c1cccc(O)c1)N2 16649149 UJAWKDAXAYUVLQ-JCGIZDLHSA-N 292.338 3.508 30 50 CHEA CCC(CC)(CC)/N=C(/O)c1snc(O)c1Cl 330031662 CEWNPLLMMDAANX-UHFFFAOYSA-N 276.789 3.776 30 50 CHEA Cc1n[nH]cc1-c1ccc(C2(C#N)CCCC2)cc1 426690533 GAGOQHVDQLDXEG-UHFFFAOYSA-N 251.333 3.721 30 50 CHEA C=C(C)COc1ccc(NC(=O)c2cccs2)cc1 9812874 LGOIMPIBWNLZNX-UHFFFAOYSA-N 273.357 3.955 30 50 CHEA N#CCC(=O)N[C@H](c1cccc(C(F)(F)F)c1)C1CCC1 375919919 BGAGXMXPNZUEJB-AWEZNQCLSA-N 296.292 3.576 30 50 CHEA CC(=O)c1ccc(-c2nc(C)cc(C)c2C#N)s1 426474389 REDOFORHPIAHRS-UHFFFAOYSA-N 256.330 3.501 30 50 CHEA CC(C)c1ccoc1C(=O)N(CCC#N)C(C)(C)C 252479001 AZDUWFGXRHEMFR-UHFFFAOYSA-N 262.353 3.557 30 50 CHEA Cc1cccc2sc(/N=C(\O)CN3CCCCC3)nc12 51448932 YXMUQSKGDMUSPX-UHFFFAOYSA-N 289.404 3.679 30 50 CHEA C[C@H](/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1)n1cccc1 328615156 XWIAEVYEWKMAJC-DJIMGWMZSA-N 298.386 3.783 30 50 CHEA Cc1cscc1C(=O)N[C@](C)(C#N)CCc1ccccc1 176586630 HRGGPWVOOBWUCX-KRWDZBQOSA-N 298.411 3.701 30 50 CHEA Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccncc1)O2 299738204 JFQZAPSOIVYXQO-JYRVWZFOSA-N 285.730 3.968 30 50 CHEA N#Cc1cccc(NCC[C@H]2CCCCN2C2CCCC2)n1 670450302 AINHMAMPHTTWHI-QGZVFWFLSA-N 298.434 3.552 30 50 CHEA CC(C)(C)OC(=O)Nc1ccc(C(C)(C)C#N)cc1 83501840 MOVVYXRWNBTPRZ-UHFFFAOYSA-N 260.337 3.835 30 50 CHEA CN(C)CC#CCN1c2ccccc2Sc2ccccc21 95918226 RSKWIRVCNLZSCQ-UHFFFAOYSA-N 294.423 3.854 30 50 CHEA CC#CC(=O)N[C@H](C)c1ccccc1-c1ccc(F)cc1 1875379775 WSAQWSIZJXUNLQ-CYBMUJFWSA-N 281.330 3.693 30 50 CHEA FC(F)=C(F)OC(F)(F)C(F)(F)Br 4242131 ZPYGRBTUNITHKJ-UHFFFAOYSA-N 276.933 3.619 30 50 CHEA in-vitro C=CCOc1ccccc1NC(=O)Nc1ccccc1 9815080 OLTAAMDQRAPAQI-UHFFFAOYSA-N 268.316 3.895 30 50 CHEA O=C1/C(=C/c2cc([N+](=O)[O-])ccc2O)Sc2ccccc21 36075321 PENIBPKELSMGQC-ZSOIEALJSA-N 299.307 3.630 30 50 CHEA N#Cc1cc(Cl)c(Br)cc1Cl 67802597 KUWYYTMBHHOQHS-UHFFFAOYSA-N 250.910 3.628 30 50 CHEA C=CCc1cc(C)ccc1OCCOCCN[C@H](C)CC 2823282 DOCYGLQBXHIRNA-MRXNPFEDSA-N 291.435 3.507 30 50 CHEA CSc1ccccc1NC=C1C(=O)CC(C)(C)CC1=O 100427389 FYDYFCVFSBCDMR-UHFFFAOYSA-N 289.400 3.663 30 50 CHEA Cc1cc(OCc2ccn(C3CCCC3)n2)ccc1C#N 331916328 IYCACRFMLFOZQS-UHFFFAOYSA-N 281.359 3.757 30 50 CHEA N#CCCCOc1cccc(C=Cc2ccncc2C#N)c1 1857529700 OGVMVDPNOIDPPF-UHFFFAOYSA-N 289.338 3.806 30 50 CHEA C=C(Br)Cn1cnc2cc(C)c(C)cc21 572548 KMQHFWQOJKGPGX-UHFFFAOYSA-N 265.154 3.562 30 50 CHEA N#C[C@H](c1ccc(Cl)nn1)c1c(F)cccc1Cl 1397061 WPKNFVRIDSHDLH-SSDOTTSWSA-N 282.105 3.578 30 50 CHEA CC(C)CC[C@H]1C[C@H]1C(=O)Nc1ccccc1C#N 12382195 SSBUZOOIRWMMGG-GXTWGEPZSA-N 256.349 3.569 30 50 CHEA N#Cc1cc2ccc(N3CCCCC3)cc2cc1C#N 16667114 RIJPPMLOZGTXPJ-UHFFFAOYSA-N 261.328 3.573 30 50 CHEA N#Cc1c(F)cccc1NCCc1c[nH]c2ccccc12 1396214 OQPJRSFOJFWXDA-UHFFFAOYSA-N 279.318 3.833 30 50 CHEA CCCCc1ccc(-c2ccc(/C(N)=N/O)cc2)cc1 5825398 CJMFLZICXYZCJB-UHFFFAOYSA-N 268.360 3.791 30 50 CHEA CCOC(=O)C(C#N)(Cc1ccccc1)Cc1ccccc1 44125858 XJUHCRXGEPHJDK-UHFFFAOYSA-N 293.366 3.545 30 50 CHEA N#Cc1cccc(-c2nccn2CCc2ccc(F)cc2)c1 67432314 WMVCIAYCJOIECM-UHFFFAOYSA-N 291.329 3.804 30 50 CHEA CCc1ccc([C@@H](C#N)N(C)C(=O)CC2CCCC2)cc1 408516982 GPQVTYUZKZYRJI-QGZVFWFLSA-N 284.403 3.852 30 50 CHEA CCn1nc(C)c(-c2ccc(C(C)(C)C#N)cc2)c1C 426477598 RAUVHUNNORDCHJ-UHFFFAOYSA-N 267.376 3.988 30 50 CHEA C[C@H](c1cccc(-c2nc3cc(C#N)ccc3[nH]2)c1)N(C)C 67513789 GREBTGNENPHTLE-GFCCVEGCSA-N 290.370 3.724 30 50 CHEA Cc1ccc(-c2ccc(C#N)nc2)c(-n2nc(C)cc2C)c1 67819143 GVCALUADJXWWPN-UHFFFAOYSA-N 288.354 3.731 30 50 CHEA CC1(C)OB(c2ccc3cc(Cl)ccc3c2)OC1(C)C 203640775 ZBKPIWYTBXVKAC-UHFFFAOYSA-N 288.583 3.792 30 50 CHEA C(=N\Nc1nc2ccccc2s1)\c1cccs1 4582930 YHGVHRFSRANAMU-JYRVWZFOSA-N 259.359 3.804 30 50 CHEA C=CC[C@@H]1CC=C[C@](CC=C)(C(O)(CC=C)CC=C)N1 5225269 AGDLMXLWDBLZLG-IAGOWNOFSA-N 273.420 3.679 30 50 CHEA Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)s1 13327432 OTGGAVABRHOOPD-UHFFFAOYSA-N 288.397 3.731 30 50 CHEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NCc1ccc(F)cc1)C2 100261496 LHHDXTQGDGBFKR-KBXCAEBGSA-N 287.378 3.824 30 50 CHEA CC(C)=C[C@@H]1[C@H](C(=O)N[C@]2(C#N)CCC[C@@H](C)C2)C1(C)C 252515220 HWZUYTMXTHSULC-ATNYBXOESA-N 288.435 3.813 30 50 CHEA COc1nc2ccccc2cc1-c1ccc(C#N)cc1 1875251020 QQQVRPDWKUZVSA-UHFFFAOYSA-N 260.296 3.782 30 50 CHEA CC(C)=NNc1nc(Cl)c(C#N)c(Cl)c1Cl 296521 DQOPLAKSLPWWBL-UHFFFAOYSA-N 277.542 3.721 30 50 CHEA Cc1cccc2c3nc4ccccc4nc3n(CC#N)c12 532905 UQGVWJZJJHVJFC-UHFFFAOYSA-N 272.311 3.570 30 50 CHEA COc1ccc(Cl)cc1/N=C/c1cccc(OC)c1O 2167390 NBRPVVQMJHTZSD-RQZCQDPDSA-N 291.734 3.813 30 50 CHEA O=C1/C(=C/c2cccnc2)CCc2c1[nH]c1ccccc21 4053887 URYCQYQNCZJJIW-JLHYYAGUSA-N 274.323 3.775 30 50 CHEA COc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1 4317027 PYEAPUNWGAISRJ-JXMROGBWSA-N 256.276 3.730 30 50 CHEA CSC1=N/C(=C\c2cccc(Cl)c2)C(=O)S1 4755070 KKIYFHIEOWLPAE-TWGQIWQCSA-N 269.778 3.673 30 50 CHEA C#CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1 6746826 FYDQPBNLWSNTLU-UHFFFAOYSA-N 299.757 3.913 30 50 CHEA O=C(CCC1CCCC1)OC/C(O)=N/Cc1ccccc1 328589519 XUEAKPJUXNILLI-UHFFFAOYSA-N 289.375 3.657 30 50 CHEA N#Cc1cccc(C(=O)Nc2cccnc2-c2ccccc2)c1 152808565 OEUMQUNPRCGNOS-UHFFFAOYSA-N 299.333 3.873 30 50 CHEA C[C@]12CC[C@@H]3[C@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O 254013602 UMDCOKNNLDEKJB-VWQYPGANSA-N 286.415 3.655 30 50 CHEA CC1(C)CCCN(C(=O)CCCc2cccs2)[C@@H]1C#N 277919289 MZKTXLPCGQRPMQ-CQSZACIVSA-N 290.432 3.612 30 50 CHEA N#C[C@@H](C(=O)Cc1ccccc1)c1ccc(Cl)cc1 5278903 YCJMPRBLQDWITE-OAHLLOKOSA-N 269.731 3.759 30 50 CHEA CCOc1ccccc1/N=C/c1cccc(OC)c1O 2167600 PISFPFQKTCVUPR-GZTJUZNOSA-N 271.316 3.550 30 50 CHEA C=CCOc1ccc(CNCc2ccccc2)cc1 6312990 ANLOSKPZOMCJIL-UHFFFAOYSA-N 253.345 3.541 30 50 CHEA C=CCNC(=S)NCCCCCCCCCC 101362776 UQSUMDRAJQZTCG-UHFFFAOYSA-N 256.459 3.777 30 50 CHEA N#Cc1cnccc1/C=C/c1c(C2CC2)nc2sccn12 349107811 KNXSYICJRVBBJC-ONEGZZNKSA-N 292.367 3.710 30 50 CHEA C=C(Cl)CSc1n[nH]c(-c2cc(F)cc(F)c2)n1 170640040 WHSRCPDUFISCBN-UHFFFAOYSA-N 287.722 3.595 30 50 CHEA Cc1coc(C)c1/C(O)=N/C(C)(C)c1nccs1 330478022 KAVGGKMPMRLKBM-UHFFFAOYSA-N 264.350 3.593 30 50 CHEA CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(C)cc2)cc1 449543 KYSRSBYTZCANCR-VAWYXSNFSA-N 294.354 3.762 30 50 CHEA CCN(CC#N)c1ccc(/C=N/c2ccccc2)cc1 2163472 XZVJGLMPVXDCJK-XMHGGMMESA-N 263.344 3.787 30 50 CHEA CCSc1ccc2nc(-c3ccc(C#N)cc3)cn2c1 337764 HXFAJYJUUPIFCI-UHFFFAOYSA-N 279.368 3.985 30 50 CHEA C[C@H]1CCN(CCCCOc2ccc(C#N)cc2)C[C@H]1C 103408285 KCJHOPGZIBOEFL-JKSUJKDBSA-N 286.419 3.695 30 50 CHEA C=C/C(O)=N/[C@@H](CC1CCCCC1)c1ncccn1 328599280 REQZUDACIJOABI-ZDUSSCGKSA-N 259.353 3.631 30 50 CHEA O/C(C[C@@H]1C[C@H]1c1ccccc1)=N/[C@@H]1CCCc2c[nH]nc21 329188763 QMHZJBNLGLINLQ-HRCADAONSA-N 295.386 3.937 30 50 CHEA F[C@@H](OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 95678389 CUTPKDUMZWIJKT-SFOWXEAESA-N 286.040 3.651 30 50 CHEA N#Cc1ncn(CC2CCC(c3ccccc3)CC2)c1C#N 275680006 OGDPGNBCYLHKMD-UHFFFAOYSA-N 290.370 3.600 30 50 CHEA COc1cccc(OC)c1C(=O)/C=C/c1ccc(F)cc1 4252727 GTKUWWYIQCDBNC-DHZHZOJOSA-N 286.302 3.739 30 50 CHEA N#Cc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1 2465658 KXBRULSVTSWXJR-UHFFFAOYSA-N 295.323 3.527 30 50 CHEA C=CCOc1cccc(NC(=O)c2ccccc2)c1 4855845 QLLXAGSWTMCJDX-UHFFFAOYSA-N 253.301 3.504 30 50 CHEA C=CCn1cnc(-c2ccccc2)c1CCSC 65533425 ARCSSYXZJBVFBZ-UHFFFAOYSA-N 258.390 3.642 30 50 CHEA O=C(c1ccc(Cl)cc1)[C@H]1O[C@@H]1C(Cl)(Cl)Cl 71771534 YAIYJBDYMUOYEZ-BDAKNGLRSA-N 299.968 3.660 30 50 CHEA CC(C)(C)n1ncc2c1N=C(O)C[C@@H]2c1ccc(C#N)cc1 49545476 AOBLBNSLIANMDZ-CYBMUJFWSA-N 294.358 3.633 30 50 CHEA COc1ccc(Cl)cc1/C=C1\N=C(SC)SC1=O 199454 QODVTZATZJRKGB-TWGQIWQCSA-N 299.804 3.682 30 50 CHEA C/C(=N\C(C)C)Nc1c(F)cc(Br)cc1F 139549890 SCDDZPXMZYLKLU-UHFFFAOYSA-N 291.139 3.966 30 50 CHEA in-vitro C=CCc1cccc(OC)c1OCc1ccc(C(=O)O)cc1 4184729 GSOKBROHIZVMNG-UHFFFAOYSA-N 298.338 3.701 30 50 CHEA biogenic C=CCOc1ccc(NC(=O)c2ccccc2OC)cc1 4856618 CTBQXFATDKWNRD-UHFFFAOYSA-N 283.327 3.512 30 50 CHEA C[C@]12CCCC[C@@H]1CC[C@H]1[C@@H]3[C@H]4O[C@H]4C(=O)[C@]3(C)CC[C@H]12 39941939 JORKPPZTZOSXIM-LVMKNDMYSA-N 288.431 3.976 30 50 CHEA Cc1ccc(-c2nc(N)c(C#N)c(-c3ccco3)c2C)o1 71771883 ZYYVPILTWBLNTP-UHFFFAOYSA-N 279.299 3.672 30 50 CHEA O=C(/C=C1\NC[C@H](c2ccccc2)O1)c1ccc(Cl)cc1 252506298 VYSZAJKDBQTOGB-FCNRDGCESA-N 299.757 3.725 30 50 CHEA C=C1CC(c2noc(CCCOCc3ccccc3)n2)C1 585120428 NDWFEJPMEUWUIX-UHFFFAOYSA-N 284.359 3.653 30 50 CHEA C=CCN1C(=O)S/C(=C/c2ccc(Cl)s2)C1=O 12343715 SJTNSTJPJCENIP-SOFGYWHQSA-N 285.777 3.624 30 50 CHEA CC1(C)OB(CSCc2ccccc2)OC1(C)C 1875390069 QRDZXBURFFTKAW-UHFFFAOYSA-N 264.199 3.551 30 50 CHEA CC1(C)CC(=O)C=C(Nc2ccc(F)c(F)c2)C1 440084 CFDCDGVFNYJPMN-UHFFFAOYSA-N 251.276 3.650 30 50 CHEA C[C@H]1C[C@H](C)CN(c2oc(-c3ccc(F)cc3)nc2C#N)C1 468157 YNFGTUCWIRQEKB-RYUDHWBXSA-N 299.349 3.835 30 50 CHEA COc1ccc2c3c(ccc2c1)C(=O)[C@@](C)(C#N)CC3 1729291 RFJHBKVTFIOPAK-QGZVFWFLSA-N 265.312 3.507 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1 5217248 IFJLNOXFRRHOQD-KPKJPENVSA-N 252.313 3.900 30 50 CHEA in-vitro N#Cc1ccc(C(=O)Nc2ccc(Cl)cc2)c(F)c1 4869138 XSVUEFZQUHALCO-UHFFFAOYSA-N 274.682 3.603 30 50 CHEA Oc1c(Cl)cc(Cl)cc1/C=N/c1cccnc1 71755 VKCQVAXQHGVMMI-OMCISZLKSA-N 267.115 3.845 30 50 CHEA Cc1ccc(C(=O)N(CCC#N)Cc2ccccc2)cc1 6426581 ZIFSTCGYHMYUTF-UHFFFAOYSA-N 278.355 3.551 30 50 CHEA CC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1Cl 8385659 SOTSGIPEYHCULQ-ZROIWOOFSA-N 265.527 3.547 30 50 CHEA N#Cc1ccc2c(ccn2Cc2ccccc2F)c1 216945689 LTXVSADOJRORKK-UHFFFAOYSA-N 250.276 3.700 30 50 CHEA CC1(C)OB(/C=C/c2ccc(F)c(F)c2)OC1(C)C 306565440 FKVUIKJCALEDPM-BQYQJAHWSA-N 266.096 3.609 30 50 CHEA C=CCCCC[C@@H](C)Nc1ccc(CNC(C)=O)cc1 449052949 GRXWIFSNSGQKMM-CQSZACIVSA-N 274.408 3.870 30 50 CHEA Cc1c(Br)cc(CC#N)cc1C(F)(F)F 1857783653 KEYIRZXRRZZYFT-UHFFFAOYSA-N 278.071 3.842 30 50 CHEA CCn1ccc(/C=C/C(=O)c2ccc3ccccc3c2)n1 6490321 ORYUSHYWQDWVOS-MDZDMXLPSA-N 276.339 3.952 30 50 CHEA COc1cccc(/N=C/c2c[nH]c3ccccc23)c1 243292 DCPWMQVQFZFQFQ-LICLKQGHSA-N 250.301 3.927 30 50 CHEA CCOc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1 16991195 OGUJDVUPWMVNPA-LFYBBSHMSA-N 267.328 3.564 30 50 CHEA Cc1ccc(-c2cc(C(F)F)n3ncc(C#N)c3n2)cc1 2747671 DURXYANQNRWUJO-UHFFFAOYSA-N 284.269 3.514 30 50 CHEA COc1ccc(C(=O)/C=C(\C)Nc2ccccc2OC)cc1 4819204 WDFSNXXQOUHAFW-OUKQBFOZSA-N 297.354 3.902 30 50 CHEA CC1=Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 5822671 HKRTUBIOXMNGEE-UHFFFAOYSA-N 254.333 3.848 30 50 CHEA CC(C)(C)n1ncc2c1N=C(O)C[C@H]2c1ccc(C#N)cc1 49545474 AOBLBNSLIANMDZ-ZDUSSCGKSA-N 294.358 3.633 30 50 CHEA C[C@H](c1cccc(-c2ncccc2C#N)c1)N1CCCC1 426738997 FNGPAVGQSDKYKM-CQSZACIVSA-N 277.371 3.777 30 50 CHEA C=C(C)C[C@@H](C)C(=O)N1CC2(CCC2)[C@@H]1c1cccnc1 585126908 KXGOYPJTOUKQEB-ZBFHGGJFSA-N 284.403 3.738 30 50 CHEA O=C1CCCC2=C1Sc1ccc(Cl)cc1N2 287009 QWFZWSFGFWYAHQ-UHFFFAOYSA-N 251.738 3.822 30 50 CHEA N#Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 2551984 MJFLREUJYFSNTO-UHFFFAOYSA-N 271.707 3.856 30 50 CHEA Oc1ccc2ccccc2c1/C=N/c1nccs1 100287771 RPRCLWZSHQECQD-CXUHLZMHSA-N 254.314 3.753 30 50 CHEA C[C@@H](/N=C(\S)NC1CCCCC1)c1ccccc1 129827 HENUXILFJOCRKP-GFCCVEGCSA-N 262.422 3.956 30 50 CHEA biogenic CCN1CC[C@H](C(C#N)(c2ccccc2)c2ccccc2)C1 71769323 CLRZIQGKTOQIDR-IBGZPJMESA-N 290.410 3.838 30 50 CHEA N#Cc1cccc(NC(=O)CCCc2ccccc2)c1 458318 XKDHHEZEDCYUTM-UHFFFAOYSA-N 264.328 3.520 30 50 CHEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)cc1 1301128 PCTAYKUKFPGSOI-GZTJUZNOSA-N 294.383 3.798 30 50 CHEA C=CCN(CC=C)Cn1c(=S)oc2ccccc21 3131561 LSCLMNBSNSSBBU-UHFFFAOYSA-N 260.362 3.595 30 50 CHEA N#Cc1ccc(C(=O)Nc2cccc(Cl)c2)c(F)c1 4840738 YUMFRHCPOVMWPJ-UHFFFAOYSA-N 274.682 3.603 30 50 CHEA C=CC[C@@H]1CC=C[C@@](CC=C)(C(O)(CC=C)CC=C)N1 5225264 AGDLMXLWDBLZLG-SJORKVTESA-N 273.420 3.679 30 50 CHEA Cc1cc(/C=C2\Oc3ccc(Cl)cc3C2=O)ccc1O 1775965019 QENSVHYWAAYPLQ-CHHVJCJISA-N 286.714 3.970 30 50 CHEA CCNc1oc(/C=C/c2ccc(OCC)cc2)nc1C#N 4840535 IUHFNKCQRRGBOG-JXMROGBWSA-N 283.331 3.547 30 50 CHEA O=C1/C(=C/Nc2ccccc2[N+](=O)[O-])Sc2ccccc21 100511128 KJRUYPQYQIVVDF-ZROIWOOFSA-N 298.323 3.837 30 50 CHEA C=CCc1ccc(OC(=O)NC2CCCCC2)c(OC)c1 264277 AZBFFBXKJFKUAQ-UHFFFAOYSA-N 289.375 3.845 30 50 CHEA biogenic C=C1N(c2ccc([N+](=O)[O-])cc2)C(=O)OC12CCCCC2 4529385 MCBJGEOKVUAOIV-UHFFFAOYSA-N 288.303 3.768 30 50 CHEA CCCCCCCCN(CCN(C)C)c1ccc(C)nn1 97973095 QDGSFEDQOOLZHL-UHFFFAOYSA-N 292.471 3.514 30 50 CHEA CC(=O)Nc1ccc(/N=C/c2ccc(F)cc2)cc1 100042041 ZPYMFRAMKUPJFN-LICLKQGHSA-N 256.280 3.535 30 50 CHEA C/C(=N\NC(=S)NN)C1CCCCCCCCCCC1 408728168 IMSKWOLAHGDOIK-QGOAFFKASA-N 298.500 3.621 30 50 CHEA COc1ccc([C@H](CC#N)[C@H]2CCOC(C)(C)C2)cc1 80256 RFPAQGZYPUHWHW-HOCLYGCPSA-N 273.376 3.898 30 50 CHEA O=C1C(=Cc2ccc(O)c(Cl)c2)C(=O)c2ccccc21 443892 COHDXJFAVOSOEV-UHFFFAOYSA-N 284.698 3.508 30 50 CHEA C=CCNCCCOc1ccc(Cl)c(Cl)c1 3460874 RQYCBXHRDPPSLN-UHFFFAOYSA-N 260.164 3.538 30 50 CHEA C=CCN(Cc1cccnc1)c1nc(C)nc2sccc12 55211201 WYIPCYVTNMWZMX-UHFFFAOYSA-N 296.399 3.587 30 50 CHEA CCN(CC)CC#C[C@](O)(c1ccccc1)C1CCCCC1 2478717 FMJZYHVUNDXNEL-FQEVSTJZSA-N 299.458 3.800 30 50 CHEA N#Cc1ccccc1C(=O)c1ccccc1Br 2567539 RAMDLDMVUHKNBK-UHFFFAOYSA-N 286.128 3.552 30 50 CHEA N#Cc1ccc(N2CC[C@@H](C(F)(F)F)C3(CCC3)C2)cn1 242106210 WHWWQBOCKKOLJX-CYBMUJFWSA-N 295.308 3.512 30 50 CHEA O=C1CCCC2=C1C(c1ccccc1)C1=C(CCCC1=O)O2 206188 GRNGVFFDAIAPRQ-UHFFFAOYSA-N 294.350 3.815 30 50 CHEA C=CCc1ccccc1OCc1ccc(C(=O)O)cc1 2905638 FKZJQQFOABZGMD-UHFFFAOYSA-N 268.312 3.692 30 50 CHEA biogenic C1=C[C@@H]2C=C[C@H]3[C@H]2[C@H]1C[C@@]31O[C@]12C[C@@H]1C=C[C@@H]3C=C[C@@H]2[C@@H]31 257355391 ALTBPBKUUKCVED-MCVKZXDUSA-N 276.379 3.510 30 50 CHEA C=C(Br)CSc1nc2ccccc2[nH]1 281481 ROKSCQXJOKXPDZ-UHFFFAOYSA-N 269.167 3.564 30 50 CHEA CC(=O)/C(=C/c1ccccc1)C(=O)Nc1ccccc1C 4950206 YVTHQSTUWPWCFC-VBKFSLOCSA-N 279.339 3.606 30 50 CHEA O=[N+]([O-])c1cccc(/C=N/Nc2cccc3cccnc23)c1 4991186 PWHUXNCRRBWJAF-WOJGMQOQSA-N 292.298 3.589 30 50 CHEA CC(C)Oc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 6746129 LORCISFVZYLKGX-UHFFFAOYSA-N 294.354 3.792 30 50 CHEA Oc1c(Cl)cc(Cl)cc1/C=N/c1nccs1 95919520 RRAFJUHCKWCFLN-LHHJGKSTSA-N 273.144 3.906 30 50 CHEA C=CCn1c(CCSCc2ccccc2)n[nH]c1=S 13152839 JDSDZCCZMGTYQG-UHFFFAOYSA-N 291.445 3.603 30 50 CHEA CCCc1nc(NC(C)=O)c(C#N)c(-c2ccco2)c1CC 66876 IBMGMBMDZRTWPV-UHFFFAOYSA-N 297.358 3.687 30 50 CHEA CC(C)=CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 145657 KPRFLMYPGRECPQ-JTQLQIEISA-N 274.389 3.649 30 50 CHEA CC1(C)Cc2ccccc2/C(=C/C(=O)c2ccccc2)N1 276361 LBLRJWQHBBIIPU-ATVHPVEESA-N 277.367 3.835 30 50 CHEA COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1 467975 DAAIJRXRTWDBNW-UHFFFAOYSA-N 297.358 3.602 30 50 CHEA C=CCN(Cc1ccco1)C(=O)c1cc2ccccc2n1C 55107761 GEIJMEDBZSKQSC-UHFFFAOYSA-N 294.354 3.600 30 50 CHEA Cc1ccc(N=Cc2ccc3c(c2)OCO3)cc1C 254744723 VDGKCGWQXUPNSS-UHFFFAOYSA-N 253.301 3.783 30 50 CHEA C=C/C(O)=N/[C@H](c1ccncc1)c1cc(F)ccc1F 328598993 PQAJBMPEIUMGJF-OAHLLOKOSA-N 274.270 3.592 30 50 CHEA CC(C)c1ccoc1C(O)=Nc1cnn(C(C)(C)C)c1 330475458 SYKIIJFHGCHZLW-UHFFFAOYSA-N 275.352 3.991 30 50 CHEA CC[C@](C)(C#N)SC(=S)n1nc(C)c(Cl)c1C 526058678 ZQXRXQYJDCRRGA-LLVKDONJSA-N 287.841 3.712 30 50 CHEA CC[C@@]1(C)C[C@](CC#N)(c2ccc(OC)cc2)CCO1 367099 DKPMIFWUXBXVHV-DLBZAZTESA-N 273.376 3.826 30 50 CHEA CCOC(=O)c1ccc(/N=C/c2ccc(C)cc2)cc1 571189 VOWNHTSDKNNWKF-LDADJPATSA-N 267.328 3.922 30 50 CHEA Nc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1 17007480 PURZBRMGOAFYPK-CMDGGOBGSA-N 275.710 3.957 30 50 CHEA FC(F)(F)[C@@](F)(Cl)[C@](F)(Cl)C(F)(F)F 44430501 LXANZHXWGZWFAC-JCYAYHJZSA-N 270.934 3.920 30 50 CHEA in-vitro C=C(C)COc1cccc(CN(C)[C@H](C)c2ccncn2)c1 63846264 RVBIZBHERXRUSF-OAHLLOKOSA-N 297.402 3.625 30 50 CHEA O=C(/C=C/Nc1ccccn1)c1ccc(Cl)cc1 101003804 WXXHFZLFNUHSEB-CSKARUKUSA-N 258.708 3.544 30 50 CHEA C[C@H](CC#N)NCc1ccc(Cl)c(C(F)(F)F)c1 612584555 OXVVHSMDZIVBPT-MRVPVSSYSA-N 276.689 3.751 30 50 CHEA CC1(c2nc(Cl)cc(Oc3ccccc3C#N)n2)CC1 2325780437 GLGLRCQIGLEIDV-UHFFFAOYSA-N 285.734 3.845 30 50 CHEA CCN(CC)c1cc(C)c(C#N)c2nc3ccccc3n12 43975 XONJKKJNPBFWFF-UHFFFAOYSA-N 278.359 3.514 30 50 CHEA N#Cc1ccc(-c2ocnc2Cc2ccccc2)cc1 2356154847 MPEOJKBGPVQQPK-UHFFFAOYSA-N 260.296 3.804 30 50 CHEA C=CCOc1ccc(CNCc2ccc(C)cc2)cc1OC 6697206 QQIMLXJKQLCBST-UHFFFAOYSA-N 297.398 3.858 30 50 CHEA C=CCN1C(=O)CC(c2ccccc2)=Nc2ccccc21 101232773 HLLHKFHTIDXZLV-UHFFFAOYSA-N 276.339 3.730 30 50 CHEA Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C#N)cc1 3506350 GTXAXMHFNMNONQ-UHFFFAOYSA-N 270.313 3.926 30 50 CHEA C=CC[C@@](Cc1ccc(Cl)cc1)(C(C)=O)C(=O)OCC 214483230 ANBLOZCDAWZHFK-MRXNPFEDSA-N 294.778 3.597 30 50 CHEA N#C[C@@H](c1ccc(Cl)cc1)c1cnnc2ccccc12 252497633 QLLMXSSXJFUEKP-AWEZNQCLSA-N 279.730 3.939 30 50 CHEA O=C(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 1675560 UKYZDGAVBNKBPQ-UHFFFAOYSA-N 274.135 3.702 30 50 CHEA in-vitro C=C(CN[C@@H](c1ccccc1)C1CCCCC1)C(=O)O 2325851984 OVBHCBKULKMUBX-INIZCTEOSA-N 273.376 3.538 30 50 CHEA N#Cc1cccc(NCc2ccc3cnccc3c2)c1F 2325854970 BPAXEYDHTQVTDO-UHFFFAOYSA-N 277.302 3.858 30 50 CHEA C=C(Cl)COc1ccc2c(C)c(C)c(=O)oc2c1 317647 KHXXMMASXDVSEK-UHFFFAOYSA-N 264.708 3.541 30 50 CHEA COc1ccc(C(=O)/C=C/Nc2cccc([C@@H](C)O)c2)cc1 466722 SAHALXKHFAVLJB-OCHBPSSRSA-N 297.354 3.557 30 50 CHEA COc1ccc(Cl)cc1N/C=C1/CCCCC1=O 2826946 KVQDBMAEXDXDMA-KTKRTIGZSA-N 265.740 3.788 30 50 CHEA C=CCNCCCOc1ccc(C(C)(C)C)cc1C 3461354 XRVNTDQOMZHNIB-UHFFFAOYSA-N 261.409 3.837 30 50 CHEA O=C(/C=C/NCc1ccccc1)c1ccc(Cl)cc1 4954985 LGNUXBSMVQHDFS-ZHACJKMWSA-N 271.747 3.826 30 50 CHEA CCOC(=O)c1ccccc1N/C=C/C(=O)c1ccccc1 304667 DCNKJXLPKXNBHR-OUKQBFOZSA-N 295.338 3.672 30 50 CHEA CCCCCCCCOCn1nnc2ccccc21 106870697 JKCQYLVRAUKISP-UHFFFAOYSA-N 261.369 3.766 30 50 CHEA C=CCN(Cc1ccccc1)C(=O)C1=CCCCC1 126143011 UARQHHZMZOQWAV-UHFFFAOYSA-N 255.361 3.702 30 50 CHEA N#Cc1cccc(-c2nccn2Cc2ccc(F)c(F)c2)c1 71749189 HDYRCHMXOMTJFP-UHFFFAOYSA-N 295.292 3.748 30 50 CHEA C=CCOc1ccccc1/C=N/c1cccc([N+](=O)[O-])c1 334160742 LJPDUHLTZZGXMR-SFQUDFHCSA-N 282.299 3.910 30 50 CHEA CC(=O)c1c(C)nc(S)c(C#N)c1/C=C/c1ccccc1 951723443 HYOMTCORAWFZCO-CMDGGOBGSA-N 294.379 3.923 30 50 CHEA N#CCC1(COc2ccc(Oc3cccnc3)cc2)CC1 596284978 IDOHFJBPQULSPM-UHFFFAOYSA-N 280.327 3.947 30 50 CHEA C=CCn1c(S)nnc1[C@@H](C)Oc1cccc(C)c1C 8320917 KEZWXIDMLFPBLC-GFCCVEGCSA-N 289.404 3.510 30 50 CHEA in-vitro COc1ccc2cc(C#N)c(Nc3cccc(F)c3)nc2c1 269882 BIECTEVBDIYSPM-UHFFFAOYSA-N 293.301 3.998 30 50 CHEA C=CCc1cccc(C)c1OCCOCCNCCCC 3000650 WGSDJOPBEWPCCN-UHFFFAOYSA-N 291.435 3.509 30 50 CHEA C[C@H](c1cccc(-c2ccc(C#N)cn2)c1)N1CCCC1 534673125 UGHVNRZLUUJQAT-CQSZACIVSA-N 277.371 3.777 30 50 CHEA N#Cc1cc(-c2noc(C3CCC3)n2)ccc1C1CC1 725273553 KQCWNUDYZIFIHS-UHFFFAOYSA-N 265.316 3.753 30 50 CHEA C[C@H](Nc1ccc(C#N)nc1)c1nc2c(s1)C[C@H](C)CC2 1875275958 VRPMFOPOUJXRSU-MNOVXSKESA-N 298.415 3.708 30 50 CHEA O=C(/C=C/Nc1ccc(F)cc1F)c1cccs1 1121866 XZRBCJDNOUFWJB-AATRIKPKSA-N 265.284 3.835 30 50 CHEA Cc1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1 1668767 PZYGQXMBPMOXMX-UHFFFAOYSA-N 288.370 3.832 30 50 CHEA C#CCOc1ccc2cc(Br)ccc2c1 41634674 PFQJYGYZEXHZJV-UHFFFAOYSA-N 261.118 3.614 30 50 CHEA C#Cc1ccc([C@H]2CCCN2C(=O)c2occc2C)cc1 1875312606 GKIYLGBQBNNKJV-MRXNPFEDSA-N 279.339 3.547 30 50 CHEA O=C1C(=Cc2ccnc3ccccc23)C(=O)c2ccccc21 76026 MJXJAKSBLATDLQ-UHFFFAOYSA-N 285.302 3.697 30 50 CHEA Cc1c(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cnn1C 6527484 PRXBAPUGJXTDBN-ONEGZZNKSA-N 284.403 3.527 30 50 CHEA Nc1ccccc1NC1=CC(=O)C[C@H](c2ccc(F)cc2)C1 539371 ZUEUKOHEJNYNSQ-CYBMUJFWSA-N 296.345 3.850 30 50 CHEA C[C@H](c1ccc(-c2nccnc2C#N)cc1)N1CCCCC1 65419776 KZSJLNPBWQEHBU-CQSZACIVSA-N 292.386 3.562 30 50 CHEA N#Cc1cc(Cl)cc(Br)c1Br 36532912 NFSRXOMDFNYZSW-UHFFFAOYSA-N 295.361 3.737 30 50 CHEA CC1(C)CCC[C@H](CC(O)=Nc2nncn2C2CC2)C1 329116854 NOJHBQAMRDDXBZ-LLVKDONJSA-N 276.384 3.808 30 50 CHEA C#Cc1ccc(CNCc2ccc(Cl)cc2)cc1 81991236 QQGFAHGQTBVPCD-UHFFFAOYSA-N 255.748 3.611 30 50 CHEA Fc1ccc(/N=C(\S)Nc2ccc3nccnc3c2)cc1 13518934 PTEDSCHBRIHXPK-UHFFFAOYSA-N 298.346 3.798 30 50 CHEA Cc1ccc(C(=O)/C=C/C(=O)c2ccccc2)cc1 3122363 XGLDFBYLSWWPQM-VAWYXSNFSA-N 250.297 3.617 30 50 CHEA COc1cccc(C)c1NC(=O)ON=C1CCCCC1 4776486 CCAHLUQONALJNJ-UHFFFAOYSA-N 276.336 3.872 30 50 CHEA C=CCOc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1 4869822 ZHXYUAKOSAIJLV-AWEZNQCLSA-N 281.355 3.742 30 50 CHEA Cc1cccc(N/C(S)=N\Cc2cccs2)c1 13522152 PEWZEBAJUXAQDH-UHFFFAOYSA-N 262.403 3.954 30 50 CHEA CC1(C)[C@@H]2[C@@H]3CC[C@@]4(O)CCCC[C@H]4[C@@]34O[C@]4(C)C[C@H]21 101142599 RWYIHXWKDUOAFJ-UUNMQZTGSA-N 276.420 3.521 30 50 CHEA Cc1ccc(S[C@H](C)C(=O)Nc2ccccc2C#N)cc1 1067154 DBJQFJPOFUQNCV-CYBMUJFWSA-N 296.395 3.986 30 50 CHEA N#CCCC1(CCC#N)c2ccccc2-c2ncccc21 2981217 DONRNIKEVFLMJF-UHFFFAOYSA-N 273.339 3.956 30 50 CHEA N#Cc1cc(Br)cc(Cl)c1Br 36532908 XCRQAJPVMUVALD-UHFFFAOYSA-N 295.361 3.737 30 50 CHEA CCOC1=CC(=O)[C@@H]([C@@H](OC)C2([Si](C)(C)C)CC2)CC1 169829325 CPEKADFKQMEUQS-DZGCQCFKSA-N 296.483 3.773 30 50 CHEA N#CCCCCCC(=O)Nc1cc(C(F)(F)F)ccn1 588672339 LNUOPJMSYIQIGC-UHFFFAOYSA-N 285.269 3.513 30 50 CHEA N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1O 4023432 GCYUFUYBMMTSDV-UHFFFAOYSA-N 298.651 3.998 30 50 CHEA CC(=O)Nc1cccc(C(=O)/C=C/c2cccs2)c1 4823188 VSKICAQVTKOVTO-BQYQJAHWSA-N 271.341 3.603 30 50 CHEA CCCC[C@@](C#N)(Cn1cncn1)c1ccc(Cl)cc1 2041295 HZJKXKUJVSEEFU-OAHLLOKOSA-N 288.782 3.583 30 50 CHEA biogenic,in-vitro O=[N+]([O-])c1ccccc1/C=N/c1ccccc1Cl 358058 PMTVGHRWZFDOMT-OQLLNIDSSA-N 260.680 3.999 30 50 CHEA C=CCn1ccc(-c2cccc(-c3nccnc3C)c2)n1 20149583 INMSYCGSWZHGIY-UHFFFAOYSA-N 276.343 3.502 30 50 CHEA C[C@H](Nc1ncnc2ccccc12)c1cccc(C#N)c1 170644288 STIRXWZMXYXNMW-LBPRGKRZSA-N 274.327 3.675 30 50 CHEA C=CCc1cccc(/C=N/c2ccc3nccnc3c2)c1O 492840 UMVMEHSXZQMRKX-CIAFOILYSA-N 289.338 3.815 30 50 CHEA CCCCCCCCNC(=O)Cc1ccc(OC)cc1 2493711 QEZRPHHOROMCDX-UHFFFAOYSA-N 277.408 3.714 30 50 CHEA Cc1sc(NC(=O)[C@H]2C[C@H]2c2ccccc2)c(C#N)c1C 2729697 XIZXIKNKEHSKDO-KBPBESRZSA-N 296.395 3.979 30 50 CHEA COc1ccc(COc2cc(Cl)cc(C#N)c2)cc1 90547711 GIOWFZJLEKWQFV-UHFFFAOYSA-N 273.719 3.799 30 50 CHEA in-vitro C[C@@H](Nc1ncnc2cccc(F)c12)c1cccc(C#N)c1 170644295 ZUOSHLPORAGHFR-LLVKDONJSA-N 292.317 3.814 30 50 CHEA CCCOC/C(N)=N\c1ccc(Cl)cc1C(F)(F)F 196619426 IUACFNXZIIQVDL-UHFFFAOYSA-N 294.704 3.774 30 50 CHEA C=C/C(O)=N/CCc1nc(C2CCCCC2)cs1 328594338 CXIVENLAELLTJZ-UHFFFAOYSA-N 264.394 3.876 30 50 CHEA COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1 70020 QYTJDCMWDKBJFO-NTCAYCPXSA-N 264.324 3.908 30 50 CHEA biogenic,in-vitro C=CC(C)(C)[C@@H]1Nc2ccccc2[C@H]1CCCCO 12381795 CFWDENGKAQIHGO-GDBMZVCRSA-N 259.393 3.939 30 50 CHEA COc1ccc(C(=O)/C=C/Nc2ccccc2)cc1OC 352409 BMKNFTBFLZBNGJ-ZHACJKMWSA-N 283.327 3.512 30 50 CHEA CC(C)=NOC(=O)Nc1c(Cl)cccc1Cl 4794813 QEFWUVHKCIDGQW-UHFFFAOYSA-N 261.108 3.938 30 50 CHEA C/C(=N/OCO/N=C(\C)c1ccccc1)c1ccccc1 12378740 PPLAOTVRDZHHLS-KPNKYRRCSA-N 282.343 3.826 30 50 CHEA C[C@H]1C[C@@H]2[C@H]([C@@H]3CCC(=O)CCCC[C@@H]4O[C@@]143)C2(C)C 34950588 WIYGIOGSRVGNNC-LQEUCBJPSA-N 276.420 3.976 30 50 CHEA Cc1nn(C(C)C)cc1CN[C@H](CCC#N)c1ccccc1 280965523 ADQVKDGHUOCYRE-GOSISDBHSA-N 296.418 3.907 30 50 CHEA C=CCN(Cc1ccccc1C)C(=O)c1cnc(C)c(C)c1 1506407248 PYZXMYVYVCCNDE-UHFFFAOYSA-N 294.398 3.835 30 50 CHEA CCOC(=O)/C(=C\c1cccs1)C(=O)c1ccccc1 4724364 VPFDWMKLDNKJPI-KAMYIIQDSA-N 286.352 3.578 30 50 CHEA C/C(CCc1ccco1)=N/Nc1ccc([N+](=O)[O-])cc1 4990719 YNSUFFNAUYJPTM-PTNGSMBKSA-N 273.292 3.608 30 50 CHEA C=C(C)C1(C(C)=O)[C@H]2CC[C@H]1c1c(OC)ccc(OC)c12 101037457 BDNLXYJJGMEUSL-STQMWFEESA-N 286.371 3.830 30 50 CHEA COc1ccc(OC)c(N/C=C/C(=O)c2ccccc2)c1 2994172 HHDHYFWVOOMKRY-ZHACJKMWSA-N 283.327 3.512 30 50 CHEA C=C(B1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1 169746928 JGSGBFKOANEXOW-UHFFFAOYSA-N 264.561 3.985 30 50 CHEA in-vitro Cc1cccc(N(O)C(=O)/C=C/c2ccccc2)c1C 2522776 SLIQYZYALKWWAT-VAWYXSNFSA-N 267.328 3.739 30 50 CHEA in-vitro COC(=O)Nc1ccc(O[C@@H](C)c2ccc(C#N)cc2)cc1 194627319 KQBGHHNGSLZGSX-LBPRGKRZSA-N 296.326 3.877 30 50 CHEA O=C1CCCC2=C1[C@@H](c1ccco1)Nc1ccccc1N2 106556 PUVIFCAWBISIJN-QGZVFWFLSA-N 280.327 3.865 30 50 CHEA Cc1ccc(NC(=S)N/N=C2/CCC[C@H](C)C2)cc1 16134171 FGHBFLJBDNXLIJ-SEQUMDBASA-N 275.421 3.848 30 50 CHEA N#Cc1ccc(Br)c(Cl)c1Cl 36532736 DWXVYJNPNBJMCR-UHFFFAOYSA-N 250.910 3.628 30 50 CHEA CCC[C@@H]1/C(=N\O)C[C@@H](c2ccco2)N[C@@H]1c1ccco1 100398616 JMOPJIQNJJMZHQ-UEZGOJAXSA-N 288.347 3.895 30 50 CHEA C#CCCCCC(=O)N(C)c1ccccc1SC 120250214 JNYMPYFMDVTRGX-UHFFFAOYSA-N 261.390 3.565 30 50 CHEA N#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@@H]4[C@@H]5C=C[C@H]6[C@H]1[C@H]2[C@H]([C@@H]43)[C@H]56 253614277 OGHCMZRVEOKIBU-DCSOIGAASA-N 290.410 3.626 30 50 CHEA N#Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1 65560 GEOGCSKVRNIYIF-RQZCQDPDSA-N 285.690 3.870 30 50 CHEA COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 4058781 VYCHTZRFUNDXSN-AWNIVKPZSA-N 281.355 3.657 30 50 CHEA biogenic N#CCc1nc(C23CC4CC(CC(C4)C2)C3)cs1 4206747 KKWHZLLDUUVCAT-UHFFFAOYSA-N 258.390 3.677 30 50 CHEA C=CCN(Cc1ccccc1Cl)C(=O)c1cccnc1 55393121 DDVPIULMPLLSHX-UHFFFAOYSA-N 286.762 3.563 30 50 CHEA CCCCCCCCCCCC[S@@](=O)CCO 100107878 MFWFLYVQFMEYJO-KRWDZBQOSA-N 262.459 3.648 30 50 CHEA Cc1cc(C#N)nc(N2CCC[C@H]2c2ccc(Cl)cc2)n1 286006385 DTRZIFSSASZLIG-HNNXBMFYSA-N 298.777 3.652 30 50 CHEA C=C(C)[C@@H]1CCC(C)=C1COC(=O)c1cccnc1 281444 NBVUVHRZJRUMEJ-AWEZNQCLSA-N 257.333 3.541 30 50 CHEA biogenic C(=C/c1ccccc1)\C=N\N1CCN(c2ccccc2)CC1 1743223 DRZKQZGSCHQABC-ADCWSOHQSA-N 291.398 3.508 30 50 CHEA C=CCNC(=S)N[C@H](Cc1ccccc1)c1ccccc1 2170420 BGSYBHCAVAXNNS-QGZVFWFLSA-N 296.439 3.621 30 50 CHEA CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC#N)n1 2863348 FHBXFSKXFLXPNH-UHFFFAOYSA-N 299.321 3.885 30 50 CHEA Cc1cc(C)cc(Nc2ccc([N+](=O)[O-])cc2C#N)c1 4905778 XGQYXWMGUBNOQL-UHFFFAOYSA-N 267.288 3.827 30 50 CHEA C=CCN(Cc1ccc(-n2cccn2)cc1)Cc1ccco1 55401322 QHFJNZBMNVFFQW-UHFFFAOYSA-N 293.370 3.654 30 50 CHEA Cc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)cc1 65363051 PEBYITGPNXMRHB-UHFFFAOYSA-N 299.399 3.562 30 50 CHEA COc1ccc(/C=N/N/C(=N/c2ccccc2)SC)cc1 4706854 FFJOWHGIXLUEOQ-SFQUDFHCSA-N 299.399 3.669 30 50 CHEA C=CCOc1ccc(C(=O)Nc2ccc(C)cc2)cc1 8073558 GIFREISWOMONID-UHFFFAOYSA-N 267.328 3.812 30 50 CHEA Fc1ccc(/C=N/Nc2nc3ccccc3s2)cc1 4610905 BKGJCLRGSVEPEN-CXUHLZMHSA-N 271.320 3.881 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1OC 5217239 CVKZUSHLSUSKTM-UXBLZVDNSA-N 282.339 3.908 30 50 CHEA C=C(C)COc1ccccc1NC(=O)c1cccs1 9822427 QPTNZCXSXWPBFD-UHFFFAOYSA-N 273.357 3.955 30 50 CHEA Cc1ccc(NC2=C([N+](=O)[O-])C(=O)c3ccccc32)cc1C 100349370 KJORWKXWTFODMU-UHFFFAOYSA-N 294.310 3.557 30 50 CHEA CC1(C)OB(C23CC(CC(F)F)(C2)C3)OC1(C)C 1857784698 ZCHXJENTBBQOBH-UHFFFAOYSA-N 258.117 3.658 30 50 CHEA O=C1C(=Cc2c(F)cccc2Cl)C(=O)c2ccccc21 102705 ZUJGBJOMXASTNZ-UHFFFAOYSA-N 286.689 3.942 30 50 CHEA C=CCc1ccccc1OCCCCN[C@@H](C)CC 2823056 NTZZDSVZVOLDIQ-HNNXBMFYSA-N 261.409 3.962 30 50 CHEA CCCCCCC[C@@]1(C)NC(=O)N(c2ccccc2)N1 2902001 ILIBYIMPJMMEDV-INIZCTEOSA-N 275.396 3.798 30 50 CHEA Cc1cccc(C)c1O[C@@H](C)C(=O)Nc1ccccc1C#N 6742751 SNXACZPMAWMHLB-AWEZNQCLSA-N 294.354 3.581 30 50 CHEA C=C(C)COc1ccc(NC(=O)OC(C)(C)C)cc1 9813485 OAFJROKRHXJWAM-UHFFFAOYSA-N 263.337 3.989 30 50 CHEA CCOc1cc(/C=N/O)ccc1OCc1cccc(F)c1 16689181 OABILWIWJAJUCM-VCHYOVAHSA-N 289.306 3.612 30 50 CHEA C[C@H](c1cccc(-c2cc(C#N)n(C)c2)c1)N1CCCC1 426612708 WYQAIRGXCHSELY-CQSZACIVSA-N 279.387 3.721 30 50 CHEA C[C@H](/N=C(\S)NC1CCCCC1)c1ccccc1 129823 HENUXILFJOCRKP-LBPRGKRZSA-N 262.422 3.956 30 50 CHEA biogenic C=CCOCCn1c2ccccc2c2ccccc21 2314299 ZOSGYGMDUMVYPT-UHFFFAOYSA-N 251.329 3.997 30 50 CHEA C=CCOc1ccccc1NC(=O)c1ccc(C)cc1 9815175 NVYUGGWGZHWEGQ-UHFFFAOYSA-N 267.328 3.812 30 50 CHEA O=C1/C(=C/c2ccccc2Cl)Oc2cc(O)ccc21 542072 JRUSQMJYCWZQOD-AUWJEWJLSA-N 272.687 3.662 30 50 CHEA biogenic O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccccc2)c1O 4990003 LANDACORXVGVKG-OVCLIPMQSA-N 276.679 3.704 30 50 CHEA C=CCSc1nc(-c2ccc(OCCC)cc2)n[nH]1 6492373 PFMDTCRDAVZCOU-UHFFFAOYSA-N 275.377 3.539 30 50 CHEA COc1ccccc1/N=C/c1ccc(N(C)C)cc1 6871489 JHYPPVVIENBNLT-SFQUDFHCSA-N 254.333 3.512 30 50 CHEA C=CC[C@@H]1[C@H]2CC3(OCCO3)C(=C)[C@@]2(CC=O)CC1(C)C 71786075 XXJWEBQBPKWCAG-BFYDXBDKSA-N 290.403 3.503 30 50 CHEA N#CC1(c2ccc(Br)c(Cl)c2)CC1 85476785 BGXVQYBQBYXGKL-UHFFFAOYSA-N 256.530 3.658 30 50 CHEA in-vitro CC(C)(C)c1ccc2[nH]c3c(c2c1)CCC/C3=N\O 100499634 HYEYBQKKVWQICI-NBVRZTHBSA-N 256.349 3.980 30 50 CHEA COc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1 4829442 IECVLMVZGCYCSZ-FMIVXFBMSA-N 298.338 3.609 30 50 CHEA in-vitro C/C(=N/OC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccccc1 5003555 USZMRMOXPZKKKA-JJLAUHSJSA-N 279.339 3.758 30 50 CHEA O/N=C(\Cc1ccccc1)c1c[nH]c2ccccc12 6658384 SWUZEGWFYNIPJS-FBMGVBCBSA-N 250.301 3.589 30 50 CHEA C=CCNc1ccccc1C(=O)N(C)C1CCCCC1 55393147 ZCJJPGVDHQJOSS-UHFFFAOYSA-N 272.392 3.689 30 50 CHEA C[Si](C)(C)C1=C([Si](C)(C)C)C(Cl)(Cl)C1=O 169837609 XZWMITGVWSSHQN-UHFFFAOYSA-N 281.331 3.794 30 50 CHEA CN(C)/C=C/C(=O)c1cnc(-c2ccc(Cl)cc2)s1 3883785 RJIULOFFGAUSNL-BQYQJAHWSA-N 292.791 3.722 30 50 CHEA O=C1/C(=C/c2ccc3c(c2)OCO3)CCc2ccccc21 4582833 ZSWFGLVDMKTZIO-NTEUORMPSA-N 278.307 3.628 30 50 CHEA C/N=C(/S)Nc1ccc(OCc2ccccc2)cc1 13496743 DCYNWWMJVSFZQO-UHFFFAOYSA-N 272.373 3.593 30 50 CHEA C=CCC(O)(CC=C)[C@@H](C)NCc1ccc(C)c(C)c1 32598022 NAHCJVAOHHFWMV-MRXNPFEDSA-N 273.420 3.665 30 50 CHEA C=CCn1cc(CN[C@H](C)c2ccc(C)c(C)c2)c(C)n1 55282257 FHAUMWKOROZUDQ-OAHLLOKOSA-N 283.419 3.845 30 50 CHEA CCS[C@H](C)C[C@@H]1C/C(=N/O)c2c(CC)noc2C1 96243517 KQTKQKSKKRBLDB-HDNPNFOBSA-N 282.409 3.509 30 50 CHEA Cc1c(C#N)c(-c2cccc(OC(C)C)c2)c(C)n1C 426515538 NVAJJBXTRCSELR-UHFFFAOYSA-N 268.360 3.968 30 50 CHEA C/[S+]=c1\scc(-c2ccc([N+](=O)[O-])cc2)s1 4829400 IFFPIGJRLKTMOQ-UHFFFAOYSA-N 270.380 3.629 30 50 CHEA COc1ccccc1N/C(S)=N/C1CCCCC1 8683556 YZZREAKHQZVIPX-UHFFFAOYSA-N 264.394 3.726 30 50 CHEA C=CCOc1ccccc1NC(=O)COc1cccc(C)c1 9815104 WXNCQBYMUNENIO-UHFFFAOYSA-N 297.354 3.577 30 50 CHEA C=C(C)COc1cccc(NC(=O)Cc2ccccc2)c1 9823921 YNHRRVLSFBFDLJ-UHFFFAOYSA-N 281.355 3.823 30 50 CHEA N#Cc1sccc1-c1cccc(-c2cc[nH]n2)c1 20453934 OFMBTERSRAIDNL-UHFFFAOYSA-N 251.314 3.677 30 50 CHEA Cc1nc(CC2CC2)oc1/C(O)=N/CC1(C2CC2)CCC1 330004743 BIIUVBJZRSWMPF-UHFFFAOYSA-N 288.391 3.820 30 50 CHEA N#CCC(=O)N[C@H](c1cccc(Cl)c1)C1CCCCC1 184384632 OVYSBSJGNHNFKT-INIZCTEOSA-N 290.794 3.991 30 50 CHEA O=C1/C(=C/c2cccc(Cl)c2Cl)N2CCC1CC2 19879887 FDHVPIOJIPGSCQ-WQLSENKSSA-N 282.170 3.629 30 50 CHEA CCC(=O)/C(C)=C(\NC(=O)c1ccccc1)c1ccccc1 2816576 RGEYWSBHSPOPDR-JXAWBTAJSA-N 293.366 3.827 30 50 CHEA N#Cc1ccccc1COC(=O)c1ccccc1Cl 6708366 VTOPZYNNFXAGAS-UHFFFAOYSA-N 271.703 3.569 30 50 CHEA C=CCN(Cc1ccc(F)cc1)Cc1cnn(CC=C)c1C 55414841 SBDCDLGVXNQSTL-UHFFFAOYSA-N 299.393 3.705 30 50 CHEA C#CC[C@@H](NCc1ncc(C)c(OC)c1C)c1ccccc1 271647491 AOEJTWNLMGCGFP-QGZVFWFLSA-N 294.398 3.561 30 50 CHEA CCc1nnc(C)cc1/C(O)=N/[C@@H]1C[C@H]1C1CCCCC1 329520193 OHVNFWRISCOETJ-XJKSGUPXSA-N 287.407 3.621 30 50 CHEA CC(C)[C@H]1c2ccccc2CCN1c1ncc(C#N)cc1F 594582928 OWHWOLPUWNKJJY-KRWDZBQOSA-N 295.361 3.852 30 50 CHEA C=CCn1c(COc2ccc(OC)cc2)nc2ccccc21 118460 RUKCXNSKNMUKPN-UHFFFAOYSA-N 294.354 3.810 30 50 CHEA C=CCn1c(-c2ccc(OC)cc2)nc2ccccc21 194310 CPUJXJFFACUBOF-UHFFFAOYSA-N 264.328 3.898 30 50 CHEA Cc1cc(C(=O)Nc2sc(C)c(C)c2C#N)c(C)o1 1055190 PQJYSJSYQODAIF-UHFFFAOYSA-N 274.345 3.699 30 50 CHEA O=C1C=C(C(Cl)(Cl)Cl)OC12CCCCC2 2839650 PKYFWKOWNUDNDR-UHFFFAOYSA-N 269.555 3.543 30 50 CHEA C=CCOc1cccc(C(=O)Nc2ccccc2F)c1 4843159 CDAQHQXRERONDS-UHFFFAOYSA-N 271.291 3.643 30 50 CHEA C=CCOc1ccccc1NC(=O)c1cccc(C)c1 9814989 XSOMZYLUQRKRLG-UHFFFAOYSA-N 267.328 3.812 30 50 CHEA COc1ccnc(-c2ccc(C(C)(C)C#N)cc2)c1 426396633 PKEGXBLBFCOGMQ-UHFFFAOYSA-N 252.317 3.558 30 50 CHEA Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1 5998841 VAZKCLAFKYKTIY-LICLKQGHSA-N 298.346 3.629 30 50 CHEA O=C(/C=C/c1cccc2ccccc12)c1cnccn1 115962075 ZHBFIEZXNLNZMP-CMDGGOBGSA-N 260.296 3.526 30 50 CHEA C=CCN(CC=C)C(=O)Nc1cccc(Cl)c1 238986 OCBBVQPZOCEOIS-UHFFFAOYSA-N 250.729 3.546 30 50 CHEA C=CCOc1ccc(CNc2nccs2)cc1OCC 2860961 BCBQXNQAYNIRCY-UHFFFAOYSA-N 290.388 3.719 30 50 CHEA COc1cc(C#N)cc(Cl)c1OCc1ccccc1 4810797 GHYKALKDHKCLBI-UHFFFAOYSA-N 273.719 3.799 30 50 CHEA N#C/C(=N\Nc1ccccc1)c1nc2ccccc2s1 4953400 LXGYDCCPENBREL-CPNJWEJPSA-N 278.340 3.636 30 50 CHEA Cc1ccc(/C=N/c2ccc3c(c2)OCO3)c(C)c1 5793463 KEFAWZVTAYYWID-RQZCQDPDSA-N 253.301 3.783 30 50 CHEA C=C[C@@]12CC[C@@H](C[C@H]1OC(=O)C(=O)c1ccccc1)C2(C)C 43199338 YMQSBRVEMYWDGL-QMTMVMCOSA-N 298.382 3.793 30 50 CHEA Cc1nc([C@H](C)N(C)Cc2cccc(C#N)c2)c(C)s1 65493480 AMMZGIJQQUNSMW-NSHDSACASA-N 285.416 3.825 30 50 CHEA C/C(=N\N=C(/C)c1ccc(C)cc1O)c1ccc(C)cc1O 100930288 OSXHKTJNIGJSKW-IWGRKNQJSA-N 296.370 3.948 30 50 CHEA CC1=NN([C@H](C#N)c2ccoc2)[C@H](c2ccccc2)C1 230012389 UCVAGGFEGLDZNG-JKSUJKDBSA-N 265.316 3.667 30 50 CHEA N#Cc1nc(-c2ccccc2F)oc1N1CCCCCC1 468051 TWRFGNCGEMMUHU-UHFFFAOYSA-N 285.322 3.733 30 50 CHEA CCCNC1=C(c2ccc(OC)cc2)C(=O)c2ccccc21 4997427 SEPHPGOUYWJKLS-UHFFFAOYSA-N 293.366 3.759 30 50 CHEA CN(Cc1ccccc1C#N)Cc1cccc2ncccc12 65436219 YQDNUQFMNMBQBT-UHFFFAOYSA-N 287.366 3.738 30 50 CHEA N#CCc1ccc(C(=O)c2ccc(Cl)cc2)s1 169101 DIRGQLKUKMYTLB-UHFFFAOYSA-N 261.733 3.699 30 50 CHEA CC(C)(C#N)c1ccc(-c2nccnc2N2CCCC2)cc1 215367395 NUCBVSDKDPMVLX-UHFFFAOYSA-N 292.386 3.545 30 50 CHEA O=c1c(/C=N/c2ccc(Cl)cc2)c(O)oc2ccccc12 198848977 YXSNLMPIHBBCED-GIJQJNRQSA-N 299.713 3.903 30 50 CHEA C=CCN(Cc1ccc(C)s1)C(=O)c1ccsc1 952961189 USPRBEVVFQOUKD-UHFFFAOYSA-N 277.414 3.946 30 50 CHEA C=CCN(Cc1ccc(F)nc1C)c1ccccc1 225625721 POVGKABGZFTUBD-UHFFFAOYSA-N 256.324 3.722 30 50 CHEA Cc1[nH]c2ccccc2c1/C=N/Nc1ccc([N+](=O)[O-])cc1 4099293 RBKVBYNUCKZGOJ-LICLKQGHSA-N 294.314 3.831 30 50 CHEA C=C(C)[C@@H]1CC=C(CN2CCN(c3ccccn3)CC2)CC1 278283 FMVJSBOBGLCKFK-GOSISDBHSA-N 297.446 3.506 30 50 CHEA COC(=O)CC1=C(C)C(=O)C=C2C(C)(C)CCC[C@]21C 4832576 LSPIOZBHWPANRN-KRWDZBQOSA-N 276.376 3.592 30 50 CHEA C[C@H]1CCc2c(C(=O)Nc3ccccc3C#N)csc2C1 6726347 RZJAJTVJHPYPTN-NSHDSACASA-N 296.395 3.997 30 50 CHEA Cc1ccc(C#N)c(SCc2ccccc2F)n1 293192 RWETXSAOSIDEBJ-UHFFFAOYSA-N 258.321 3.693 30 50 CHEA N#Cc1ccccc1-c1ccc(C(=O)N2CCCCC2)cc1 85477074 MNHQVANVDAWQCI-UHFFFAOYSA-N 290.366 3.851 30 50 CHEA in-vitro C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1 519080 ZOGNBLKDKPCKGB-UHFFFAOYSA-N 268.312 3.643 30 50 CHEA endogenous,in-man COc1ccc(N/C=C/C(=O)c2ccccc2)c(OC)c1 6565988 LPSGEKBGTGCCCZ-ZHACJKMWSA-N 283.327 3.512 30 50 CHEA C=CCSc1nc(C)c2cc(OCC)ccc2n1 2288536 BETGFSAEVBEVIB-UHFFFAOYSA-N 260.362 3.615 30 50 CHEA CCSC1=N/C(=C\c2sccc2C)C(=O)S1 4755152 XGFSYEIPHKQRBB-VURMDHGXSA-N 269.416 3.780 30 50 CHEA C=CCOc1cccc(NC(=O)C2CCCCC2)c1 8904938 QCNVLDNEMKEPEK-UHFFFAOYSA-N 259.349 3.770 30 50 CHEA CO/N=C/CC(=O)c1ccc(Oc2ccccc2)cc1 4001874 PDYVIGWXPHTBON-SFQUDFHCSA-N 269.300 3.684 30 50 CHEA Cc1cccc2c(N[C@@H](C)c3cccc(C#N)c3)ncnc12 170673572 QJBRWZCDPYFFHI-ZDUSSCGKSA-N 288.354 3.983 30 50 CHEA CC(C)(CC1CCCCCC1)/N=C(/O)c1cncnc1 329977350 ZOZCOTYOXITFSR-UHFFFAOYSA-N 275.396 3.920 30 50 CHEA Cc1cc(C)c[n+](CC(=O)c2cccc3ccccc23)c1 3130019 CGKOUIKUCKVUJE-UHFFFAOYSA-N 276.359 3.627 30 50 CHEA O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccs1 4839150 YNTQJIBSFGNMIH-VOTSOKGWSA-N 259.286 3.552 30 50 CHEA COc1ccc2c(c1)CC/C2=N\OC(=O)c1cccc(C)c1 453315 PVQCJIYGGABACM-HTXNQAPBSA-N 295.338 3.511 30 50 CHEA Cc1ccc2nc(CSc3nc(C)ccc3C#N)[nH]c2c1 13116666 UJMMTOFYGMTFAD-UHFFFAOYSA-N 294.383 3.739 30 50 CHEA CCCCCC/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 95725732 HAPHKPXFYXPWDK-NTEUORMPSA-N 294.311 3.871 30 50 CHEA O=C1/C(=C/c2ccc(Cl)cc2)Oc2cc(O)ccc21 149770 BDTDMWIIDULIHT-AUWJEWJLSA-N 272.687 3.662 30 50 CHEA biogenic C=CCN(C1CCCC1)[C@@H](C(=O)O)c1ccc(F)c(C)c1 67934753 VNGQUFZSPPJBLY-MRXNPFEDSA-N 291.366 3.690 30 50 CHEA CCCCn1c(C)nc2cc(C#N)cc(Br)c21 95496093 MGRNNFSGHAUAKS-UHFFFAOYSA-N 292.180 3.779 30 50 CHEA CC(=NNc1ccncc1)c1ccc(Br)cc1 245245212 CBEWYGXWDLTPTR-UHFFFAOYSA-N 290.164 3.680 30 50 CHEA Oc1ccc(Br)cc1/C=N/c1ccccc1O 100032172 KUNREMSTGYFZNK-OVCLIPMQSA-N 292.132 3.611 30 50 CHEA O/C(=N/CCC(F)(F)F)[C@@H]1C[C@]12CCOc1ccccc12 328603967 HXFIJSSSROIDCM-FZMZJTMJSA-N 299.292 3.636 30 50 CHEA C#Cc1c(F)cc(OCc2ccc(OC)cc2)cc1F 95704988 HOVHGNMJKMEESN-UHFFFAOYSA-N 274.266 3.534 30 50 CHEA CC#CC(=O)N(C)Cc1c(OCCC)ccc2ccccc12 1875363009 KKLJZQPRUQLQDL-UHFFFAOYSA-N 295.382 3.610 30 50 CHEA COc1ccc(-c2c(C#N)c(N)nc(C)c2CC(C)C)cc1 19805845 MGHRDMZEUNRRTK-UHFFFAOYSA-N 295.386 3.718 30 50 CHEA N#Cc1cccc(OCc2ccccc2Br)c1 2875961 RHJYGBNPBORRIN-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA CC(C)(C)OC(=O)N1CCC(C#N)(c2cccs2)CC1 149165662 YHMICQIWHNYLFJ-UHFFFAOYSA-N 292.404 3.540 30 50 CHEA O=C1/C(=C/c2ccc(Cl)cc2)COc2ccccc21 84791 DCQYQJQFGBXYDD-FMIVXFBMSA-N 270.715 3.999 30 50 CHEA O=C(O)CCCCCCCCC#CBr 3129782 QLHALQHHPFSYOE-UHFFFAOYSA-N 261.159 3.548 30 50 CHEA N#Cc1c(N)nc2c(c1-c1ccc(F)cc1)CCCCC2 19757252 COABJFFHLKNVTB-UHFFFAOYSA-N 281.334 3.610 30 50 CHEA COc1cc(OC)c(N=Cc2ccccc2O)cc1Cl 254486982 VTSXAEWTTOXZHR-UHFFFAOYSA-N 291.734 3.813 30 50 CHEA C#CCC(C)(C)NCc1ccc(OCc2ccccc2)nc1 1875281810 YBMIRAPXUHRROU-UHFFFAOYSA-N 294.398 3.552 30 50 CHEA CC[C@H](C(=O)Nc1ccccc1C#N)c1ccccc1 456060 NJDJIBCVGFUGOR-HNNXBMFYSA-N 264.328 3.691 30 50 CHEA CSc1ccccc1NC(=O)c1ccc(C#N)cc1F 4866175 YKXGSLZJIDAIJA-UHFFFAOYSA-N 286.331 3.672 30 50 CHEA C=Cc1ccc(C(=O)Nc2sccc2C#N)cc1 253416192 UCXQEPAKCLNBCK-UHFFFAOYSA-N 254.314 3.515 30 50 CHEA CN1C(=CC=C2C=CC(=O)C=C2)C=Cc2ccccc21 1857622085 MHXPBDRJBLYRCN-UHFFFAOYSA-N 261.324 3.655 30 50 CHEA O=C1CCCC(=O)C1=CNc1ccc(Cl)c(Cl)c1 1392689 ARVYRFJKGCSEAI-UHFFFAOYSA-N 284.142 3.611 30 50 CHEA CCN1CC[C@@H](C(C#N)(c2ccccc2)c2ccccc2)C1 71769324 CLRZIQGKTOQIDR-LJQANCHMSA-N 290.410 3.838 30 50 CHEA CC(C)c1ccc(-c2ccc(S(C)(=O)=O)c(C#N)c2)cc1 1875290295 OSHZDOHEYOYAJR-UHFFFAOYSA-N 299.395 3.752 30 50 CHEA O=C1Nc2ccc(Cl)cc2/C1=C/C(=O)c1cccs1 616107 VCQSZBOQPDRFDB-YFHOEESVSA-N 289.743 3.620 30 50 CHEA CC1(C)OB(c2cccc(-c3ccccc3)c2)OC1(C)C 169747615 UUMDSELMDKINPL-UHFFFAOYSA-N 280.176 3.653 30 50 CHEA C=C(C)COc1ccc(NC(=O)Cc2ccccc2)cc1 9813030 ZMBLAWSZPGIRMY-UHFFFAOYSA-N 281.355 3.823 30 50 CHEA CCCCCCCCCC(=O)O[C@H]1CCC[C@H](O)C1 101455793 QHRSZDRHNWFDMH-GJZGRUSLSA-N 270.413 3.974 30 50 CHEA C[C@H](c1ccc(C#N)cc1)N1C[C@@H]2CC=CC[C@H]2C1 252585545 JILONVHKFHHJDM-COXVUDFISA-N 252.361 3.517 30 50 CHEA C=CCOc1cccc(NC(=O)N2C[C@H]3CC=CC[C@H]3C2)c1 97514217 FXOXZWZXLVEXQL-GASCZTMLSA-N 298.386 3.681 30 50 CHEA N#Cc1cc(Cl)cc2cc(Br)cnc12 238533899 PXPAVASZXYQFLA-UHFFFAOYSA-N 267.513 3.522 30 50 CHEA in-vitro C=C(C)Cn1c([C@H](C)NC(=O)C(C)(C)C)nc2ccccc21 16902425 MHWCGYOOSSFIHE-ZDUSSCGKSA-N 299.418 3.836 30 50 CHEA C=CCn1c(Cc2c(C)[nH]c3ccccc23)n[nH]c1=S 476230 FWXTZMOAIANYMQ-UHFFFAOYSA-N 284.388 3.507 30 50 CHEA C#CCc1c(C)nc(-c2ccc(C)cc2)nc1Cl 1391364 PHRDBONJQPGNGT-UHFFFAOYSA-N 256.736 3.590 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 4262514 AOINTYAZKYYNGN-NYYWCZLTSA-N 256.276 3.730 30 50 CHEA CSc1ccc(C(=O)/C=C/c2ccc(N)cc2)cc1 5105259 ZBFXLZDNIHCWIK-NYYWCZLTSA-N 269.369 3.887 30 50 CHEA C/C(=C\C(=O)c1ccccc1)Nc1ccc(O)cc1 13468226 RTUAPGPGSOLTSC-VAWYXSNFSA-N 253.301 3.591 30 50 CHEA CC(C)[C@@H](Sc1ccccc1)C1=C(O)CCC1=O 101082245 FUVVVDMGLGEIHU-OAHLLOKOSA-N 262.374 3.978 30 50 CHEA C[C@H]1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1 252438319 ZIDKQCBQNLSWTG-BPRUBXSLSA-N 290.366 3.943 30 50 CHEA CC[C@@H]1CN(C(=O)C[C@H](C)C#N)CC[C@H]1c1ccccc1 253404809 RWNRWUWUFCPFFM-ZMSDIMECSA-N 284.403 3.578 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@@H]3CC[C@]21C 253595750 ICTXHFFSOAJUMG-UTBUEMAESA-N 298.426 3.637 30 50 CHEA O=C(/C=C/Nc1cc(Cl)ccc1O)c1cccs1 4179183 IYSOXNORXGPPLQ-AATRIKPKSA-N 279.748 3.916 30 50 CHEA Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1Cl 169955741 IJQZKLZPLSVXAX-UHFFFAOYSA-N 286.995 3.601 30 50 CHEA CC(C)CCn1ncc(N=C(O)N(C)C(C)C)c1C(C)C 331111299 LHQOANPSEIHZOR-UHFFFAOYSA-N 294.443 3.938 30 50 CHEA N#Cc1ccccc1-c1ccn2cc(C(F)(F)F)nc2c1 2325821323 FHKPFSOOCZUZCM-UHFFFAOYSA-N 287.244 3.892 30 50 CHEA C=CCCCCCCCCC(=O)OCCCN(C)C 4566946 MXANHIYKZDLVHI-UHFFFAOYSA-N 269.429 3.788 30 50 CHEA N#C[C@@H](NC(=O)c1cccc(Cl)c1F)C1CCCCC1 119101728 SDBSBNVGZSDYQI-CYBMUJFWSA-N 294.757 3.681 30 50 CHEA O/C(CCN1CCc2ccccc2C1)=N\c1ccccc1F 82138138 KCENAYZKEVDPSD-UHFFFAOYSA-N 298.361 3.862 30 50 CHEA CC(=O)C(N=Nc1ccccc1)=NNc1ccccc1 254751602 BQKCJZTWOQOUSP-UHFFFAOYSA-N 266.304 3.785 30 50 CHEA O=C1CCCC2=C1[C@H](c1cccnc1)Nc1ccccc1N2 106612 MSQMSFZBKHWHKW-SFHVURJKSA-N 291.354 3.667 30 50 CHEA Cc1ccc(N/N=C(\Cl)C(=O)c2ccccc2)cc1 104498194 UNHCZZQUWWMHBV-SDXDJHTJSA-N 272.735 3.842 30 50 CHEA Cc1nc2ccc(-n3ccnc3-c3ccccc3C#N)cc2[nH]1 1772816201 IGBLTVJSUDWYDG-UHFFFAOYSA-N 299.337 3.596 30 50 CHEA O=[N+]([O-])c1ccc(/C=N/c2ccc3ncccc3c2)cc1 261976 MRTGVHMDBZMJNR-WOJGMQOQSA-N 277.283 3.894 30 50 CHEA C=CCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1 2512542 CXPLNUIZUUBDCU-UHFFFAOYSA-N 298.338 3.869 30 50 CHEA COc1ccccc1/C=C/C(=O)c1cc(C)ccc1O 4037562 VDPFEWCCQGZHGE-CSKARUKUSA-N 268.312 3.605 30 50 CHEA biogenic CCC(=O)Nc1cccc(C(=O)/C=C/c2cccs2)c1 4953798 BFCOQJNZOOEOQI-CMDGGOBGSA-N 285.368 3.993 30 50 CHEA C=CCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 6744866 MCIPPSOXOAMGHQ-CQSZACIVSA-N 297.354 3.657 30 50 CHEA CNC(=O)Oc1ccc(/C=N/c2cccc(Cl)c2)cc1 18038394 ZBNRKPLXOBSZEW-VCHYOVAHSA-N 288.734 3.809 30 50 CHEA CC1(C)OB(CCc2cccc(Cl)c2)OC1(C)C 169745981 WZAJMSPJXKZSTL-UHFFFAOYSA-N 266.577 3.975 30 50 CHEA C=C/C(O)=N/[C@H](CC1CCCCC1)c1ncccn1 328599279 REQZUDACIJOABI-CYBMUJFWSA-N 259.353 3.631 30 50 CHEA N#Cc1ccc(OC(=O)Nc2ccccc2Cl)cc1 398180 FJUVSNBNTYZBQD-UHFFFAOYSA-N 272.691 3.823 30 50 CHEA O=C1C(O)=C(c2ccc(Cl)cc2)C(=O)c2ccccc21 434158 HWRVFGNFROHXLI-UHFFFAOYSA-N 284.698 3.688 30 50 CHEA CCn1ccc2ccc(CN3CCC[C@@](C)(C#N)C3)cc21 670455083 AERWXCSVECNKHM-SFHVURJKSA-N 281.403 3.787 30 50 CHEA Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccccc1 5730170 RBGHVLAZSQXTLL-UHFFFAOYSA-N 254.358 3.824 30 50 CHEA Cc1cnnc(-c2ccc(C(C)(C)C#N)cc2)c1C 2100543340 QDOHQBUYAZSZES-UHFFFAOYSA-N 251.333 3.562 30 50 CHEA C[C@]1(c2ccccc2)OC(=O)[C@H](C#N)C12CCCCC2 289522 IBWRSXPLRFQYDT-GOEBONIOSA-N 269.344 3.549 30 50 CHEA O=C1C2=C(OC3=C(C2)C(=O)c2ccccc23)c2ccccc21 22019027 OYZCJFKLZIPXJL-UHFFFAOYSA-N 286.286 3.622 30 50 CHEA CCCCCCCCOC(=O)c1ccc([N+](=O)[O-])o1 2532370 ZIYTZLKLAGMCTD-UHFFFAOYSA-N 269.297 3.705 30 50 CHEA COc1ccc(C[C@@H](C#N)c2ccc(OC)cc2)cc1 4582734 WXTLYNYQEYBSHU-HNNXBMFYSA-N 267.328 3.554 30 50 CHEA in-vitro N#Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1 93456 KUWFTPAQURHOBN-UHFFFAOYSA-N 256.286 3.618 30 50 CHEA CCCCCCCCCCCC(=O)NCC[N+](C)(C)[O-] 100813549 YWBRLYMOWANDKF-UHFFFAOYSA-N 286.460 3.598 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@@H]3CC[C@@]21C 253501576 ICTXHFFSOAJUMG-MDMHHNQBSA-N 298.426 3.637 30 50 CHEA biogenic Cc1ccc(C)c(N=Cc2cccc([N+](=O)[O-])c2)c1 254845765 ZEUBPYWOKZYFNG-UHFFFAOYSA-N 254.289 3.962 30 50 CHEA C=C(C)C[C@H](C)C(=O)Nc1ccccc1-c1cc[nH]n1 888099574 AZPMRHGNDACQGL-LBPRGKRZSA-N 269.348 3.618 30 50 CHEA FC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 95707856 GIUDNRMHWCAPGM-UHFFFAOYSA-N 254.479 3.651 30 50 CHEA FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100029236 WXFBZGUXZMEPIR-UHFFFAOYSA-N 270.041 3.720 30 50 CHEA in-vitro N#Cc1ccc(N2CC[C@H](C(F)(F)F)C3(CCC3)C2)nc1 253398109 LKOWEGPIIZOTHJ-LBPRGKRZSA-N 295.308 3.512 30 50 CHEA CC1=NN([C@H](C#N)c2ccc(Cl)cc2)C(C)(C)C1 1424763 CNBQIBOSSWXEKL-CYBMUJFWSA-N 261.756 3.765 30 50 CHEA O=C1/C(=C\NCc2ccccc2)Sc2ccccc21 100304070 TZMYUXSHUGPCAC-RVDMUPIBSA-N 267.353 3.606 30 50 CHEA CCCCN(CC#Cc1ccccc1)C(=O)c1ccoc1 55242707 IKKBXBIPJJDNMH-UHFFFAOYSA-N 281.355 3.574 30 50 CHEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCc1ccc(OC)cc1 67820021 GSYPROQQFWDRSY-NVXWUHKLSA-N 299.414 3.750 30 50 CHEA Cc1oc(-c2ccccc2)c(C(=O)N[C@H](C#N)C2CC2)c1C 189689765 AJGGXDOCOIWFIP-OAHLLOKOSA-N 294.354 3.595 30 50 CHEA S=C(N/N=C/c1ccccc1)Nc1cccc(Cl)c1 4360398 TUKNDEBVMFELDU-MHWRWJLKSA-N 289.791 3.661 30 50 CHEA C=C1CCC(CNC(=O)c2cccc(C3(C#N)CC3)c2)CC1 2325798679 OMLIOTRTFBRAMC-UHFFFAOYSA-N 294.398 3.718 30 50 CHEA O=C1C=C(Nc2ccccc2O)C[C@@H](c2ccccc2)C1 580421 BMRPVNKWXFHBRM-CQSZACIVSA-N 279.339 3.835 30 50 CHEA CCOc1cc(C#N)ccc1OCc1ccccc1C 2874499 LHOJALSCHRRYEN-UHFFFAOYSA-N 267.328 3.844 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C 3201937 BFPYWIDHMRZLRN-UTBUEMAESA-N 296.410 3.613 30 50 CHEA biogenic COc1ccc(N/C(C)=C/C(=O)c2ccccc2)cc1 6492602 JZDRYXIGFBRECW-OUKQBFOZSA-N 267.328 3.894 30 50 CHEA C=C(C)COc1ccc(NC(=O)c2ccccc2)cc1 9812912 UCRBORFTIJLZPH-UHFFFAOYSA-N 267.328 3.894 30 50 CHEA C=C(C)COc1ccccc1NC(=O)c1ccc(OC)cc1 9822461 XTQOCYROMMUFHL-UHFFFAOYSA-N 297.354 3.902 30 50 CHEA CC(C)[C@H]1CC[C@@H](C)/C(=C/c2ccc(N)cc2)C1=O 32625383 GTUBLXPYISHKLW-PIWUGONTSA-N 257.377 3.923 30 50 CHEA COc1ccc(C(=O)/C=C\Nc2ccccc2)cc1 225248630 MVQOSHNIGYVUGB-QXMHVHEDSA-N 253.301 3.504 30 50 CHEA Cc1sc(Cl)nc1/C(O)=N/C1(C#N)CCCCC1 328595683 ALTUWLSCBFMMHQ-UHFFFAOYSA-N 283.784 3.636 30 50 CHEA CC(C)(C)[C@H]1OCC[C@@H]1C/N=C(/O)[C@@H]1C[C@@H]1c1ccco1 328612240 OCQTWYLKNUCLNZ-COMQUAJESA-N 291.391 3.791 30 50 CHEA C/C(=C\C(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 5816506 HKWZBHJLUFDHNB-FMIVXFBMSA-N 281.311 3.614 30 50 CHEA C/C(=C\C(=O)c1ccc(C)cc1)NCc1ccccc1 8573636 BWXALTAUTQXXLV-NTCAYCPXSA-N 265.356 3.871 30 50 CHEA O=C1Nc2ccccc2/C1=C/C(=O)c1ccc(Cl)s1 5738815 GLEYTVBYRDUBKY-CLFYSBASSA-N 289.743 3.620 30 50 CHEA Cc1cccc(/N=C/c2c(O)ccc3ccccc23)n1 16666376 GOXMIRPGNYQUGX-WOJGMQOQSA-N 262.312 3.999 30 50 CHEA C[C@@H](c1cccc(-c2cc(C#N)n(C)c2)c1)N1CCCC1 426612705 WYQAIRGXCHSELY-AWEZNQCLSA-N 279.387 3.721 30 50 CHEA C=C(C)C(C)(C)C(=O)Nc1cc(-c2cnccn2)ccc1C 886088664 FTBUFAHDTRSONQ-UHFFFAOYSA-N 295.386 3.993 30 50 CHEA C=CCn1c(CSCc2ccc(F)cc2)n[nH]c1=S 5817015 LZZWKIARADMZHK-UHFFFAOYSA-N 295.408 3.699 30 50 CHEA O=C1/C(=C/C=C/c2ccccc2)Oc2cc(O)ccc21 12662788 ZSYCWSICLOFYGZ-GVEAZFNLSA-N 264.280 3.565 30 50 CHEA biogenic C=CCOc1ccccc1CNCCc1ccccc1F 19871755 DHLNTDKZUGGZNU-UHFFFAOYSA-N 285.362 3.723 30 50 CHEA OC(=Nc1cccc2c1OCC[C@@H]2O)c1ccoc1C1CC1 328588045 NFBAANATKPDTDV-AWEZNQCLSA-N 299.326 3.609 30 50 CHEA CCOc1ccc(CCB2OC(C)(C)C(C)(C)O2)cc1 2325904070 SSYZCYQNRODYPZ-UHFFFAOYSA-N 276.185 3.720 30 50 CHEA CC[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 5197156 GBZOHZBOTNIKPN-NSHDSACASA-N 270.376 3.946 30 50 CHEA C=CCOc1ccccc1CNCCc1ccc(F)cc1 19871757 SVKZSHXGDRQNBP-UHFFFAOYSA-N 285.362 3.723 30 50 CHEA C=CCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O 25726702 XBDWMCQFRSUYGG-DHZHZOJOSA-N 279.748 3.562 30 50 CHEA C=C[C@]1(O)CCCC[C@@H]1C1=C[C@H]2[C@@H](C[C@H]1OC)C2(C)C 71786520 UFTZBGUGBMLGCF-DXWTWGPWSA-N 276.420 3.711 30 50 CHEA O=[N+]([O-])c1cccc(C=Nc2ccc(Cl)cc2)c1 254578839 WVWIAWOOTNQWGY-UHFFFAOYSA-N 260.680 3.999 30 50 CHEA N#CCN1CCc2cc(-c3nc4ccccc4s3)ccc21 685944050 YWRNHYRRBWKALL-UHFFFAOYSA-N 291.379 3.849 30 50 CHEA Cc1[nH]c2ccccc2c1C=C1C(=O)c2ccccc2C1=O 340423 IUUFMYRXICPONR-UHFFFAOYSA-N 287.318 3.939 30 50 CHEA Cc1cc(C)cc(NC(=O)c2ccc(C#N)cc2F)c1 4838379 VOSRVTCJBOQXCT-UHFFFAOYSA-N 268.291 3.567 30 50 CHEA CC(C)Oc1cccc(F)c1-c1cccc(C#N)n1 67689065 GEASMVUHZHBJBE-UHFFFAOYSA-N 256.280 3.547 30 50 CHEA Cc1nc([C@H]2CCCN2c2cccc(F)c2C#N)cs1 275066386 XPTRDXCBEMMDFF-OAHLLOKOSA-N 287.363 3.804 30 50 CHEA Oc1ccccc1/C=N/c1ncc(Cl)cc1Cl 4773559 HFOQVUMVRUDHIH-GIDUJCDVSA-N 267.115 3.845 30 50 CHEA C[C@H](Sc1ccccc1)C(=O)Nc1ccc(CC#N)cc1 328868 SZUIRCXOEZXHPQ-ZDUSSCGKSA-N 296.395 3.872 30 50 CHEA FC(F)(F)[C@](F)(Cl)[C@](F)(Cl)C(F)(F)F 44430499 LXANZHXWGZWFAC-XIXRPRMCSA-N 270.934 3.920 30 50 CHEA in-vitro C=CCN(Cc1ccco1)C(=O)C1(c2ccccc2)CC1 55326562 QXPRXTHQRLMUHR-UHFFFAOYSA-N 281.355 3.526 30 50 CHEA O=C(C[n+]1ccccc1)c1ccc(-c2ccccc2)cc1 1667632 XVFTZJGWZZAJAA-UHFFFAOYSA-N 274.343 3.524 30 50 CHEA COC(=O)c1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1 4058311 GOCKOGUVOOTLCR-ZHACJKMWSA-N 299.326 3.573 30 50 CHEA Cc1cccc(NC(=O)[C@H](C#N)CCc2ccccc2)c1 241774183 RNTKHCUXKUQGHL-INIZCTEOSA-N 278.355 3.706 30 50 CHEA COc1ccc(Nc2oc(-c3ccccc3)nc2C#N)cc1 65796 CBFDROYKBKLBOC-UHFFFAOYSA-N 291.310 3.965 30 50 CHEA CCOc1ccc(/N=C/c2ccccc2OC)cc1 2171456 IYBYTGCNDCABOX-SFQUDFHCSA-N 255.317 3.845 30 50 CHEA Clc1cccc(Cl)c1/C=N/Nc1cccnc1 4760435 JHRJLDKRTWCAIW-LZYBPNLTSA-N 266.131 3.834 30 50 CHEA N#CC[C@H]1CCCN(C(=O)[C@@H]2CC[C@@H](c3ccccc3)C2)C1 600092327 FYYWVNIOTMHDPL-KBAYOESNSA-N 296.414 3.723 30 50 CHEA Clc1ccc(OCC#CCSc2ccccn2)cc1 13282907 OOPDRDXHKFSDEB-UHFFFAOYSA-N 289.787 3.910 30 50 CHEA O=C1CCCC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2 106622 MSQMSFZBKHWHKW-GOSISDBHSA-N 291.354 3.667 30 50 CHEA C=CCSc1nnc(-c2ccc(Cl)cc2)n1CC 16285786 DDJZFONCHMAJAP-UHFFFAOYSA-N 279.796 3.897 30 50 CHEA CC(C)(C#N)c1ccc(-c2ccc3nc(CO)[nH]c3c2)cc1 96160315 RHPLANXQPAUBQP-UHFFFAOYSA-N 291.354 3.523 30 50 CHEA CCCSCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169935498 RWXOJPUWDLXNJQ-UHFFFAOYSA-N 292.253 3.629 30 50 CHEA CSc1ccc(/C=C/c2ncccc2C#N)cc1 253425810 ITFYQZNSASCKMU-RMKNXTFCSA-N 252.342 3.846 30 50 CHEA N#Cc1c(NC(=O)Cc2ccccc2)sc2c1CCCC2 51357 XAECXGNGYGUEJS-UHFFFAOYSA-N 296.395 3.680 30 50 CHEA Cc1c(CCC(C)C)c(O)n2c(nc3ccccc32)c1C#N 1467938 CLWIPJGYUUWKSI-UHFFFAOYSA-N 293.370 3.962 30 50 CHEA Cc1ccc(C(=O)C[n+]2cccc3cc(C)ccc32)cc1 2810092 QSXLZAQHOALQAE-UHFFFAOYSA-N 276.359 3.627 30 50 CHEA C[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@H]2O 253514210 PUQSDJZESAQGQS-FJIDUMEYSA-N 272.388 3.553 30 50 CHEA CCCCCCCCNS(=O)(=O)c1ccc(C)cc1 3159202 ZOKHEWHJVBLKRN-UHFFFAOYSA-N 283.437 3.634 30 50 CHEA O=C(C1=CC=C[C@H]1C(=O)c1ccccc1)c1ccccc1 4557321 RWBSARGBEDGWIH-MRXNPFEDSA-N 274.319 3.865 30 50 CHEA CCOc1ccccc1/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 4772957 LKXKHDLNJYFBPH-FMIVXFBMSA-N 297.310 3.890 30 50 CHEA CC(C)(C#N)CC(=O)N[C@@H]1CCCC[C@@H]1Cc1ccccc1 330701461 HRCISPJVAYLZPQ-IAGOWNOFSA-N 298.430 3.844 30 50 CHEA CC(C)(C#N)CC(=O)N[C@H]1CCCC[C@H]1Cc1ccccc1 330701462 HRCISPJVAYLZPQ-IRXDYDNUSA-N 298.430 3.844 30 50 CHEA C=CCc1cccc(C2N(C)c3ccccc3N2C)c1O 127022 SQGBIEBHZJWTFB-UHFFFAOYSA-N 280.371 3.706 30 50 CHEA C[Si](C)(C)CCCNc1ccc([N+](=O)[O-])cc1C#N 225536049 AQKBBVUACHPWCR-UHFFFAOYSA-N 277.400 3.607 30 50 CHEA CCOc1ccc(/N=C/c2ccc(OC)cc2)cc1 1045266 QFRLSYNEBYPEHA-SFQUDFHCSA-N 255.317 3.845 30 50 CHEA COc1cc(C#N)cc(Cl)c1OCCc1ccccc1 2876440 VNGHWZOCPOHQAM-UHFFFAOYSA-N 287.746 3.842 30 50 CHEA CC#CC(=O)N(C)[C@H](C)c1ccc(-c2ccccc2)cc1 801163427 ULQURMUUAARZGO-OAHLLOKOSA-N 277.367 3.896 30 50 CHEA O=C1C(=Cc2ccccc2Cl)C(=O)c2ccccc21 76008 YVMQXWYKPVDDNN-UHFFFAOYSA-N 268.699 3.803 30 50 CHEA CC(C)[C@@H](C)CC1=C(O)C(=O)c2ccccc2C1=O 402484 MNTFGPTUJSZCLY-JTQLQIEISA-N 258.317 3.560 30 50 CHEA CC1=Cc2ccccc2[C@@H](C)[C@](C)(Br)C1=O 4530514 SDADZVVKHSOCLV-YGRLFVJLSA-N 279.177 3.930 30 50 CHEA N#Cc1ccc(N2CCC[C@@H]2c2ccco2)c(F)c1 116262338 LOJPVGGZOSBRHJ-CQSZACIVSA-N 256.280 3.632 30 50 CHEA CC1(C)OB(c2cc(C3CC3)ccc2Cl)OC1(C)C 203613948 YYBUSGRUIDWNDP-UHFFFAOYSA-N 278.588 3.517 30 50 CHEA Clc1ccccc1C=NC[C@H]1COc2ccccc2O1 1857525236 MRCAECHJWCINNN-ZDUSSCGKSA-N 287.746 3.599 30 50 CHEA C=CCOc1cccc(NC(=O)NC2CCCCC2)c1 8904948 NFNLMJPPEWWVNX-UHFFFAOYSA-N 274.364 3.706 30 50 CHEA CC[C@H]1CCCCN1C(=O)C/C(C)=N/Nc1ccccc1 22014934 BSAJAYNEXDDGJU-KXGFGANYSA-N 287.407 3.656 30 50 CHEA C=C[C@@H](C)C[C@@H](C)[C@H]1O[C@@H]1COCc1ccc(OC)cc1 71786765 VNGSBXQXXHDPJM-DTTOXWODSA-N 290.403 3.828 30 50 CHEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 242649037 RSIHSRDYCUFFLA-QMROVXIMSA-N 286.415 3.655 30 50 CHEA in-vitro N#Cc1cnc(SCc2ccc(C(F)(F)F)cc2)cn1 359737917 FMIQRHUVUQFLQZ-UHFFFAOYSA-N 295.289 3.659 30 50 CHEA N#CC1(NC(=O)c2ccc3c(c2)CCCC3)CCCCC1 407981637 BKRWBPXQHMNYMP-UHFFFAOYSA-N 282.387 3.522 30 50 CHEA COC(=O)OC1=C(c2ccccc2)C(=O)c2ccccc21 280915 ZFUFPWZKKWYAEM-UHFFFAOYSA-N 280.279 3.534 30 50 CHEA Cc1ccc(NC(=O)Nc2ccc(C#N)cc2)c(C)c1 398543 VCNGEGYSTYXODK-UHFFFAOYSA-N 265.316 3.819 30 50 CHEA CCCCCCCCSc1ncc(C(=O)OC)n1C 3134771 KEZZMTDIHFNZCA-UHFFFAOYSA-N 284.425 3.659 30 50 CHEA C=C(C)COc1ccc2c3c(c(=O)oc2c1C)CCC3 4038764 PMIKKJJIKULHIR-UHFFFAOYSA-N 270.328 3.545 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1OC 4283227 MWFPOMHEKFNGLA-YCRREMRBSA-N 286.302 3.739 30 50 CHEA C/C(=C\C(=O)c1ccc(F)cc1)Nc1ccc2c(c1)OCO2 5816497 KZDZHQRIWIRTFE-DHZHZOJOSA-N 299.301 3.753 30 50 CHEA CCC[C@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1 18135014 CJTSSYIPBZLYMD-KRWDZBQOSA-N 278.355 3.829 30 50 CHEA C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C 253637078 YOWOBPTVMDFSMZ-YRPNKDGESA-N 296.410 3.557 30 50 CHEA C[C@@H](c1ccc(-c2cccc(C#N)n2)cc1)N1CCCC1 426431019 OJNQYZCXHMVMAC-AWEZNQCLSA-N 277.371 3.777 30 50 CHEA Cc1cccc(C)c1O[C@H](C)C(=O)Nc1ccccc1C#N 6742753 SNXACZPMAWMHLB-CQSZACIVSA-N 294.354 3.581 30 50 CHEA N#Cc1ncc(C(F)(F)F)cc1Sc1ccc(N)cc1 1385465 UWKUWUCYEQMWDX-UHFFFAOYSA-N 295.289 3.705 30 50 CHEA N#Cc1ccc([C@H]2CCCC[C@H]2O)cc1C(F)(F)F 40865778 MENRRRXHFQYXDW-DGCLKSJQSA-N 269.266 3.596 30 50 CHEA in-vivo COc1ccc(/C=N/c2ccc(C)cc2)cc1OC 576581 NXIZYRIJQVDBOZ-GZTJUZNOSA-N 255.317 3.763 30 50 CHEA C=CCCC(=O)N1CCC[C@H](CCc2ccccc2)C1 12577211 XXTICMPRXVARME-QGZVFWFLSA-N 271.404 3.824 30 50 CHEA Cc1ccc(NCC2CC(C)C2)c2[nH]cc(C#N)c12 2325828909 VFKCJERRIDUZDJ-UHFFFAOYSA-N 253.349 3.806 30 50 CHEA N#Cc1nc(-c2ccccc2F)oc1NCc1ccco1 467274 PJHQKQKRJHCTMB-UHFFFAOYSA-N 283.262 3.557 30 50 CHEA C=CCN(CC=C)C(=O)c1cc(C)nc2c(C)c(C)ccc12 55198815 ZUSGTGOCSHQWLW-UHFFFAOYSA-N 294.398 3.974 30 50 CHEA CNc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N 1393452 BXCYHNBEQARRGY-UHFFFAOYSA-N 286.338 3.724 30 50 CHEA C[C@@H](SCC[C@@H]1CCCO1)c1cccc(C#N)c1 190067857 IBOXVNGXMGWMPK-DOMZBBRYSA-N 261.390 3.922 30 50 CHEA COc1ccc(OC)c(/C=N/c2cccc(C)c2)c1 2171611 RVZKYJGQUZXEBV-GZTJUZNOSA-N 255.317 3.763 30 50 CHEA Cc1cc(C(F)(F)F)n(-c2c(F)c(F)cc(F)c2F)n1 5536729 FRDNHWKEIZNGIG-UHFFFAOYSA-N 298.161 3.756 30 50 CHEA O=C(Nc1ccccc1)O/N=C\c1ccccc1Cl 13113654 HFMWTCUMCWUXMW-YBEGLDIGSA-N 274.707 3.923 30 50 CHEA C#CC(CC)(CC)NC(=O)Nc1ccc(Cl)cc1 6725350 QSQPSATZWCXOPH-UHFFFAOYSA-N 264.756 3.654 30 50 CHEA CC[C@@H](C(=O)Nc1sccc1C#N)c1ccccc1 1053459 SMTHXSJMONUFKU-CYBMUJFWSA-N 270.357 3.752 30 50 CHEA N#C[C@@H](c1ccc(Cl)nn1)c1c(F)cccc1Cl 1397060 WPKNFVRIDSHDLH-ZETCQYMHSA-N 282.105 3.578 30 50 CHEA Cc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1 5128196 SBRXCTYIGBXNJY-IZZDOVSWSA-N 267.284 3.799 30 50 CHEA N#Cc1ccc(OCCC(F)(F)F)cc1Br 169725796 CHVFJXZCWYTIGH-UHFFFAOYSA-N 294.070 3.652 30 50 CHEA CC(C)SCc1ccccc1B1OC(C)(C)C(C)(C)O1 169935510 IHJBXGXKIMZCRZ-UHFFFAOYSA-N 292.253 3.627 30 50 CHEA C=C(C)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1 2811830 RCVXAUUPXLQHFJ-UHFFFAOYSA-N 284.233 3.767 30 50 CHEA biogenic C=CCNC(=S)Nc1ccc(Oc2ccccc2)cc1 2994503 IYVOSINKOLNEHE-UHFFFAOYSA-N 284.384 3.951 30 50 CHEA COc1cccc(OC)c1C(=O)/C=C/c1ccccc1 4252725 GMODFQAQVHNPNU-VAWYXSNFSA-N 268.312 3.600 30 50 CHEA CC1(C)C[C@]1(C#N)NC(=O)c1ccc(C2CCCC2)cc1 330146484 HZIVRBJLUUZDNB-GOSISDBHSA-N 282.387 3.766 30 50 CHEA Cc1ccccc1-c1nc(C#N)c(N2CCCCCC2)o1 468517 NDKBSVBTYQKEPC-UHFFFAOYSA-N 281.359 3.902 30 50 CHEA CCCN(CCC#N)C(=O)Nc1cccc(C(F)(F)F)c1 2167201 IDVWCJHCGPPDDX-UHFFFAOYSA-N 299.296 3.863 30 50 CHEA C#C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C 3881661 XJYIHLZPVJZAOI-FRFSOERESA-N 256.345 3.717 30 50 CHEA biogenic COc1ccc(-c2ccc(C(C)(C)C#N)cc2)c(C(=O)O)c1 534667444 PBZWXBVUBZURHW-UHFFFAOYSA-N 295.338 3.862 30 50 CHEA Cc1ccc(-c2cs/c(=N\N=C\c3ccccc3)[nH]2)cc1 5794948 ONPTVNXRVFJCCX-WOJGMQOQSA-N 293.395 3.986 30 50 CHEA C=CC[n+]1c(C)n(CC)c2cc(Cl)c(Cl)cc21 363797 SOSFHNOIXJIMBK-UHFFFAOYSA-N 270.183 3.750 30 50 CHEA C=CC[n+]1c(Cc2ccccc2)sc2ccccc21 404873 RMZMHTJAMKXYDO-UHFFFAOYSA-N 266.389 3.966 30 50 CHEA COc1ccc(C(=O)/C=C/c2sccc2C)cc1OC 4904660 GAKJKDNFDNZMEU-FNORWQNLSA-N 288.368 3.970 30 50 CHEA C#CCn1cnc(-c2ccccc2)c1CCc1ccccc1 65433858 IPQXNIFDFASUKH-UHFFFAOYSA-N 286.378 3.969 30 50 CHEA Cc1ccsc1[C@@H]1CC(=O)OC2=C1C(=O)CC(C)(C)C2 1422978 HOMDTHLAZPJLIY-SNVBAGLBSA-N 290.384 3.730 30 50 CHEA Cc1cc(F)cc2[nH]c(C(=O)NC3(C#N)CCCCC3)cc12 172285801 ZBTMPKXRRQBINQ-UHFFFAOYSA-N 299.349 3.572 30 50 CHEA O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C1CC1 443002 VOPLDSXLRUPECJ-VQHVLOKHSA-N 283.283 3.847 30 50 CHEA C=C(C)COc1ccc(C(=O)NCc2ccccc2)cc1 12138002 BWSGLKORRQOFFP-UHFFFAOYSA-N 281.355 3.572 30 50 CHEA N#Cc1c(N2CCCCC2)ncc2cc3ccccc3nc12 19535350 QCTHFXUJJLLCMS-UHFFFAOYSA-N 288.354 3.645 30 50 CHEA Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)c(Cl)c1 30828660 SRLWAZMVYJWPME-UHFFFAOYSA-N 284.746 3.967 30 50 CHEA Cc1cccc(-c2nc(C#N)c(N3CCCCCC3)o2)c1 468149 DLKJQXJBMKJNDO-UHFFFAOYSA-N 281.359 3.902 30 50 CHEA C=C(C)COc1ccccc1NC(=O)c1ccccc1 9822454 JWQUIIFKDHFYAW-UHFFFAOYSA-N 267.328 3.894 30 50 CHEA C=C(C)COc1ccc(C(=O)Nc2ccccc2O)cc1 9865542 GLHTVYWXUCTBCD-UHFFFAOYSA-N 283.327 3.599 30 50 CHEA O=C(C1=C(Nc2ccc(O)cc2)CCCC1)C(F)(F)F 5068824 LSBDAZQLKPVRSQ-UHFFFAOYSA-N 285.265 3.764 30 50 CHEA Cc1cc(C)c(C#N)c(SCc2ccccc2)n1 75833 GHNLSSZWWAAOHP-UHFFFAOYSA-N 254.358 3.862 30 50 CHEA Cc1nc(C)c(C#N)c(-c2c(F)cccc2Cl)c1C#N 406501 WZKFGMBOZNGNQC-UHFFFAOYSA-N 285.709 3.901 30 50 CHEA Cc1cc(N/N=C\c2ccccc2O)nc2ccccc12 55429539 FBFCGDAMQYXTIH-WQRHYEAKSA-N 277.327 3.695 30 50 CHEA CC1(C)OB(c2ccc(C3CCCC3)cc2)OC1(C)C 200470018 LVOIIZCFKHGMRA-UHFFFAOYSA-N 272.197 3.643 30 50 CHEA CC1(C)CCCN(Cc2coc3ccccc23)[C@@H]1C#N 225586857 VYPQSVABLVHIDP-MRXNPFEDSA-N 268.360 3.947 30 50 CHEA O=[N+]([O-])c1cccc(C=Nc2cccc(Cl)c2)c1 254798491 OVBDZJKHSCHXBO-UHFFFAOYSA-N 260.680 3.999 30 50 CHEA Cc1ccc(C(=O)/C=C/Nc2ccc(F)cc2)cc1 304506 LEZMNGHCSFCIOM-ZHACJKMWSA-N 255.292 3.943 30 50 CHEA O=[N+]([O-])c1cc(/C=N/c2ccccc2O)ccc1Cl 502662 POXQVVGLROFJDD-OVCLIPMQSA-N 276.679 3.704 30 50 CHEA CCCSC1=N/C(=C\C=C\c2ccco2)C(=O)S1 12731642 NJAKAYNSGVTTFF-PGACXJNKSA-N 279.386 3.949 30 50 CHEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1Cc1ccc(CO)o1 55393043 NOFMUJLQHWLLOP-HOTGVXAUSA-N 287.403 3.813 30 50 CHEA C[C@H]1C[C@@H]2[C@@H]([C@@H]3CCC(=O)CCCC[C@@H]4O[C@@]143)C2(C)C 104307555 WIYGIOGSRVGNNC-GIIAWSJWSA-N 276.420 3.976 30 50 CHEA C=CC[C@H](c1ccco1)N(C(C)=O)c1ccccc1 209295 NITWPDZQLDFHOR-OAHLLOKOSA-N 255.317 3.950 30 50 CHEA N#Cc1c(N)nc2c(c1-c1cccs1)CCCCCC2 19536104 LOSJPYMOVONESZ-UHFFFAOYSA-N 283.400 3.923 30 50 CHEA C=CCc1cc(OC)ccc1OCCCN1CCCCC1 3001178 UIOPXYFWQOGWFO-UHFFFAOYSA-N 289.419 3.679 30 50 CHEA Cc1ccc(NC(=O)Oc2ccc(C#N)cc2)c(C)c1 398070 HNIUUKUKRVXVMT-UHFFFAOYSA-N 266.300 3.786 30 50 CHEA COc1ccccc1[C@H](CC#N)[C@@H]1CCOC(C)(C)C1 447082 YVMJVMVBULDODL-ZIAGYGMSSA-N 273.376 3.898 30 50 CHEA Fc1ccc(NC(=S)N/N=C/C=C/c2ccccc2)cc1 2597713 ZPLAUJASMZNAJP-ZTKKEOLVSA-N 299.374 3.811 30 50 CHEA C=CCS[C@@H](C)c1nc(CCc2ccccc2)n[nH]1 67675299 YXQOSDIMTYAYRK-LBPRGKRZSA-N 273.405 3.570 30 50 CHEA CCCCCCCCCCCC(=O)OC[C@@H](C)O 85808988 BHIZVZJETFVJMJ-CQSZACIVSA-N 258.402 3.831 30 50 CHEA CC1(C)OB([C@]2(c3ccccc3)CC2(F)F)OC1(C)C 197163917 KMFYVPWNSHRSNQ-AWEZNQCLSA-N 280.123 3.595 30 50 CHEA C=CCN(Cc1ccsc1)C(=O)c1cc(C(C)C)no1 1506402140 IWYABUHTOSNLKL-UHFFFAOYSA-N 290.388 3.688 30 50 CHEA C#CCCC1(CCC(=O)N2C[C@@H]3CCCCCC[C@H]32)N=N1 1616001546 MCPDFLRJSURSDH-LSDHHAIUSA-N 287.407 3.523 30 50 CHEA Cc1c(/N=C/c2ccc(N(C)C)cc2)cccc1[N+](=O)[O-] 66117 VHOFTJBRNQDBLP-GZTJUZNOSA-N 283.331 3.720 30 50 CHEA N#Cc1c(NC(=O)c2ccco2)sc2c1CCCCC2 245515 QAWOGIQRZNVTHT-UHFFFAOYSA-N 286.356 3.734 30 50 CHEA CC[C@@](C#N)(C(=O)OC(C)(C)C)[C@H](C#N)c1ccccc1 44125007 KAZDJNYCKOQIBU-PBHICJAKSA-N 284.359 3.555 30 50 CHEA O/N=C/Cc1[nH]c2ccccc2c1-c1ccccc1 100009525 LCFWMPWBWSBBJX-GZTJUZNOSA-N 250.301 3.837 30 50 CHEA CC(C)=C1CC[C@H]2CCC3=CC(=O)CC[C@@]3(C1)C2=O 101052546 TVHOLNHWQUFHGA-SJCJKPOMSA-N 258.361 3.762 30 50 CHEA N#CCC[C@@H](C#N)CN1CCC[C@@H](c2ccc(F)cc2)CC1 378500896 YKANLMUMBYJQEZ-JKSUJKDBSA-N 299.393 3.839 30 50 CHEA C[C@H](c1ccccc1)[C@H](CS)NC(=O)OC(C)(C)C 685950277 MANAXOOMAFCKST-YPMHNXCESA-N 281.421 3.613 30 50 CHEA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC/C2=N\N 245228842 GWWXKVVUGDVQGO-YMVWAPLMSA-N 284.403 3.563 30 50 CHEA biogenic N#Cc1ccccc1NC(=O)CCSc1ccccc1 2876850 VXPQRVLIKVOMBT-UHFFFAOYSA-N 282.368 3.679 30 50 CHEA C=CCn1c2ccccc2c2nc3ccccc3nc21 205527 CCHYYTZYGPCVGS-UHFFFAOYSA-N 259.312 3.924 30 50 CHEA COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1 377305 FMJXBPNYCGIAAA-UHFFFAOYSA-N 296.395 3.743 30 50 CHEA C/C(=N/OC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccccc1 5003556 USZMRMOXPZKKKA-OUXIGPNZSA-N 279.339 3.758 30 50 CHEA CCCCCCCCCCCCCC(=O)NC(N)=O 100814414 QNXPPHJWXBMIBO-UHFFFAOYSA-N 270.417 3.882 30 50 CHEA O=C1c2ccccc2NC2(CCCC2)N1N=C1CCCC1 472962 GLOJOZSMLUKOKD-UHFFFAOYSA-N 283.375 3.755 30 50 CHEA O=C(/C=C/c1ccc(Cl)cc1)C1(O)CCCCC1 1075365 KUAPPNHKMNFXEG-RMKNXTFCSA-N 264.752 3.618 30 50 CHEA N#Cc1c(Cl)cc(Cl)cc1Br 146912219 YEYBWCZPVMFKKZ-UHFFFAOYSA-N 250.910 3.628 30 50 CHEA Cc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2C#N)cc1 2167919 SXMXFLHIVRNIJC-VOTSOKGWSA-N 264.284 3.945 30 50 CHEA N#Cc1ccc(OC(=O)Nc2ccc(Cl)cc2)cc1 396655 KEZLKDIEYZFJJK-UHFFFAOYSA-N 272.691 3.823 30 50 CHEA C=CCOc1ccc(NC(=O)CSc2ccccc2)cc1 6703803 ZJXSWIIESHNXQB-UHFFFAOYSA-N 299.395 3.982 30 50 CHEA COc1cccc(C(=O)/C=C/c2ccc(OC)cc2OC)c1 5073249 XJCOZZGFVGJAQR-CSKARUKUSA-N 298.338 3.609 30 50 CHEA Cc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S 1455423 DYVNDNGSWTXBSD-GZTJUZNOSA-N 294.383 3.798 30 50 CHEA N#CCc1cc(C(F)(F)F)ccc1Br 2541335 BUPMKGVGKPGMOB-UHFFFAOYSA-N 264.044 3.534 30 50 CHEA N#CCOc1ccc2ccccc2c1Br 2561783 WHXAJTSNJRDSKK-UHFFFAOYSA-N 262.106 3.505 30 50 CHEA O=C1C[C@H](c2ccco2)CC2=C1C=Nc1ccccc1N2 6498655 WEOQQHOOSDUXHE-LLVKDONJSA-N 278.311 3.808 30 50 CHEA C=C(C)COc1ccc(C(=O)NCc2ccc(F)cc2)cc1 6746567 BYYXVMGSIAPDMV-UHFFFAOYSA-N 299.345 3.711 30 50 CHEA Cc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1 18106310 RWOOHXXXXHAFFI-ZHACJKMWSA-N 269.319 3.620 30 50 CHEA C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(C(=O)O)cc1C 20352110 FREFSOFNVOFSET-PKNBQFBNSA-N 299.326 3.793 30 50 CHEA O=C(/C=C\c1ccc2ccccc2n1)c1cccnc1 25668472 ICATWAFCVSJZPS-KTKRTIGZSA-N 260.296 3.526 30 50 CHEA N#Cc1ccc2c(ccn2Cc2ccc(F)cc2)c1 206254730 CQWVFQCFBDHHLT-UHFFFAOYSA-N 250.276 3.700 30 50 CHEA N#Cc1cccc(NCC[C@@H]2CCCCN2C2CCCC2)n1 670450301 AINHMAMPHTTWHI-KRWDZBQOSA-N 298.434 3.552 30 50 CHEA Cc1nc2cc(-c3ncccc3C#N)ccc2s1 1243934568 KXVJOQTWLJHRMG-UHFFFAOYSA-N 251.314 3.538 30 50 CHEA C#CCC[C@H](NCC(C)(C)C[C@@H](C)O)c1ccccc1 1875280322 SVPAPAJZJDRELR-WBVHZDCISA-N 273.420 3.528 30 50 CHEA N#Cc1ccc(NCc2coc(-c3ccccc3F)n2)cc1 2325822711 JZWAHAGCTHTQBZ-UHFFFAOYSA-N 293.301 3.964 30 50 CHEA O=C(/C=C/Nc1cccc(C(F)(F)F)c1)C(F)(F)F 2871042 RFKAPZRAJMGVBU-SNAWJCMRSA-N 283.171 3.762 30 50 CHEA O=[N+]([O-])c1ccccc1N/N=C/c1ccccc1Cl 4014812 VMYPXLBUMROAIU-OQLLNIDSSA-N 275.695 3.694 30 50 CHEA COc1cccc(/C=N/c2ccc3ncccc3c2)c1O 13774474 LBYNUHRSLLVQEZ-YBFXNURJSA-N 278.311 3.700 30 50 CHEA CCCCCC#CCC#CCC#CCCCC(=O)O 33822190 NZSGEQZZLDDGIV-UHFFFAOYSA-N 258.361 3.612 30 50 CHEA O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2Cl)c1 61089 YZCQQNICPSCESH-OVCLIPMQSA-N 276.679 3.704 30 50 CHEA CC1=C(C)C(=O)c2c(c(O)c3ccccc3c2Cl)C1=O 401277 WTMBPVVATFGLLI-UHFFFAOYSA-N 286.714 3.914 30 50 CHEA C=CCn1c(NCc2cc(C)ccc2O)nc2ccccc21 463372 XXRYDMOSGQXLFY-UHFFFAOYSA-N 293.370 3.848 30 50 CHEA C=CCC(C(=O)O)(c1ccccc1)c1ccccc1 1038933 BLRSCYRFTSBWIH-UHFFFAOYSA-N 252.313 3.633 30 50 CHEA O=C(/C=C\c1cccc(F)c1)c1ccc([N+](=O)[O-])cc1 4582543 GJELHMVLECRVNP-WTKPLQERSA-N 271.247 3.630 30 50 CHEA COc1cccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c1 4996962 BRUPFIAANJWNTN-VQHVLOKHSA-N 298.338 3.609 30 50 CHEA COc1ccccc1N/C=C/C(=O)c1ccccc1 6565973 CSIKGNOPKQCSGF-VAWYXSNFSA-N 253.301 3.504 30 50 CHEA C=CCN(Cc1ccccc1C)C(=O)c1cccc(O)c1 55344298 FHTIAZYFBJQLEV-UHFFFAOYSA-N 281.355 3.529 30 50 CHEA C=C/C(O)=N/[C@H](C)c1ccc2c(c1)O[C@@H](CC)C(O)=N2 328596886 BFBGGQUUCJGDDV-SKDRFNHKSA-N 274.320 3.649 30 50 CHEA CS[C@@H]1CCCCN(CC#Cc2ccccc2Cl)C1 441236090 POAHAECSHOJEPD-OAHLLOKOSA-N 293.863 3.909 30 50 CHEA C=CCNc1nc(-c2c(C)nc3cc(C)ccn23)cs1 4679438 CYOLVAZEKGUWIG-UHFFFAOYSA-N 284.388 3.673 30 50 CHEA Cc1noc(C)c1N=C(O)c1csc(CC(C)C)n1 330494462 UYNDBNUFSGFLIC-UHFFFAOYSA-N 279.365 3.583 30 50 CHEA Cn1cc(CN2CCC[C@@H]2/C=C/c2cccs2)cc1C#N 365256832 OZYGFLKMTVXNFV-LQYUOIDQSA-N 297.427 3.636 30 50 CHEA Cc1cccc(N=Cc2c(O)ccc3ccccc23)n1 238899561 GOXMIRPGNYQUGX-UHFFFAOYSA-N 262.312 3.999 30 50 CHEA COc1ccccc1N=CC=C1OC(C)(C)C(C)(C)O1 263592012 PKYSJTPAHAVCTL-UHFFFAOYSA-N 275.348 3.843 30 50 CHEA N#Cc1ccc(Br)cc1OCc1ccccc1 74934309 OVZJRWOAAABUBJ-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA in-vitro COc1cc(C#N)ccc1OCc1cccc(Cl)c1 2873668 SACZKGAWWWTPKG-UHFFFAOYSA-N 273.719 3.799 30 50 CHEA CC1(C)CC(=O)C(=CNc2ccccc2Cl)C(=O)C1 95764 RZJQWPKIVQACNN-UHFFFAOYSA-N 277.751 3.594 30 50 CHEA CCCCCCCCCCCC[S@](=O)CCO 100107879 MFWFLYVQFMEYJO-QGZVFWFLSA-N 262.459 3.648 30 50 CHEA C=C(Cl)COc1cc(C)cc2oc(=O)c(C)c(C)c12 1165180 GFNOFKJXDNGVPP-UHFFFAOYSA-N 278.735 3.850 30 50 CHEA C=CCc1cc(C(=O)Nc2ccc(F)cc2)ccc1OC 14397389 CPMBJMKYDWGKRY-UHFFFAOYSA-N 285.318 3.815 30 50 CHEA C=CCSc1nc(-c2ccc(OCCCC)cc2)n[nH]1 18212266 NXJCLXHWJLYYRS-UHFFFAOYSA-N 289.404 3.929 30 50 CHEA Cc1cc(Cl)cc2nc(S[C@H](C)C#N)oc12 117118098 HTNCUIYHQYHHMK-SSDOTTSWSA-N 252.726 3.794 30 50 CHEA N#Cc1cc(Cl)ccc1Cn1nc(C2CC2)nc1C1CC1 185391302 RMCIHHCFMHHSCL-UHFFFAOYSA-N 298.777 3.606 30 50 CHEA O=C1CCCC2=C1[C@@H](c1ccncc1)Nc1ccccc1N2 107434 IQXQZEYNEDCXDV-GOSISDBHSA-N 291.354 3.667 30 50 CHEA Cc1ccc(C(=O)/C=C\C(=O)c2ccccc2)cc1 33870328 XGLDFBYLSWWPQM-QXMHVHEDSA-N 250.297 3.617 30 50 CHEA Cc1cc(C#N)nc(N2CCC[C@@H]2c2ccccc2Cl)n1 285958767 AFCRXGPFLRFWMD-OAHLLOKOSA-N 298.777 3.652 30 50 CHEA COc1cccc(-c2ccc(C)cc2C#N)c1OC 725264273 UQXXSKAEPADNNN-UHFFFAOYSA-N 253.301 3.551 30 50 CHEA COc1cccc(/C=N/c2ccc(C)c(C)c2)c1O 2167382 BKAKGXBWNXQDRJ-LICLKQGHSA-N 255.317 3.768 30 50 CHEA C=CCc1cc(OC)ccc1OCCN1CCC[C@@H](C)C1 469586 NRIUDTSULXJOTL-OAHLLOKOSA-N 289.419 3.534 30 50 CHEA C#C[C@](O)(c1ccc(OCCC)c(Cl)c1)C(C)(C)C 2167686 YERNUDHWPHTCGA-INIZCTEOSA-N 280.795 3.996 30 50 CHEA CSc1ccc(NC(=O)c2ccccc2C)cc1C#N 3104720 OLSJLMKCYTUUPW-UHFFFAOYSA-N 282.368 3.841 30 50 CHEA CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1C#N 6698167 QMXPZUCTNRGXIA-QGZVFWFLSA-N 294.354 3.663 30 50 CHEA CC[C@@H](C)N1C(=NCc2ccccc2)NC[C@@H]1c1ccco1 1875278853 OOSRHCMGDMUPIR-GDBMZVCRSA-N 297.402 3.581 30 50 CHEA COc1cccc(N/C(S)=N\Cc2ccc(F)cc2)c1 458781 BVHKWCWVXKXUEM-UHFFFAOYSA-N 290.363 3.732 30 50 CHEA CCOc1cc(C#N)ccc1OCc1cccc(C)c1 4825735 XCBICSBTVAAVTD-UHFFFAOYSA-N 267.328 3.844 30 50 CHEA CCCCCCCCNC(=O)[C@@H]1[C@H]2CCCC[C@H]21 245238498 ROHFENCCRMZGFO-FICVDOATSA-N 251.414 3.899 30 50 CHEA C=CCc1cc(C(=O)Nc2cccc(OC)c2)ccc1OC 14399034 PIOHMFIPCPWTLV-UHFFFAOYSA-N 297.354 3.685 30 50 CHEA CCCCCCCc1cc(O)c2ccccc2[n+]1[O-] 1529909 NZPACTGCRWDXCJ-UHFFFAOYSA-N 259.349 3.692 30 50 CHEA in-vivo Cc1ccc(C)c(/N=C/c2ccc3c(c2)OCO3)c1 2164432 RRWHACFASYIZDD-RQZCQDPDSA-N 253.301 3.783 30 50 CHEA N#Cc1cccc(OCc2ccc(Br)cc2)c1 2883137 NXAQGAGXVWWKJP-UHFFFAOYSA-N 288.144 3.900 30 50 CHEA CCOc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 5073121 AHBXSQONQVUHJD-FMIVXFBMSA-N 297.310 3.890 30 50 CHEA O=[N+]([O-])c1ccc(O)c(/N=C/c2ccccc2Cl)c1 5583504 USDADXMYPAJUBF-OVCLIPMQSA-N 276.679 3.704 30 50 CHEA Cc1cc(F)ccc1NC(=O)N[C@@H](CC#N)c1ccccc1 170600036 GZIYHAHLLOJWNB-INIZCTEOSA-N 297.333 3.911 30 50 CHEA C=C(C)CN(CC)[C@@H](C)CCc1ccc(OC)cc1 23282599 DBUNELXAHVFXAJ-HNNXBMFYSA-N 261.409 3.914 30 50 CHEA COc1cc(/C=C/C(C)=O)ccc1OCc1ccccc1 62153318 PBIKLALBZAUAAP-CMDGGOBGSA-N 282.339 3.876 30 50 CHEA COc1ccccc1-c1ccc(-c2cccc(C#N)c2)nn1 215205117 BJIWLSWCQZGKRG-UHFFFAOYSA-N 287.322 3.691 30 50 CHEA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1N1N=N1 5277876 ZEFBKMZTYMSNQL-JXMROGBWSA-N 294.270 3.593 30 50 CHEA Cc1cccc(NC(=S)N/N=C/C=C/c2ccccc2)c1 3071977 QNQGRRJOMXYJFW-PDDUZAPNSA-N 295.411 3.981 30 50 CHEA Cc1ncc(N=C(O)c2csc3c2CC[C@H](C)C3)cn1 328914994 JIMNUQIHFZSYPA-VIFPVBQESA-N 287.388 3.608 30 50 CHEA C#CC1(OC(=O)CCCCCc2cccs2)CC1 2325756346 ZNVGIJWYFMZQMB-UHFFFAOYSA-N 262.374 3.560 30 50 CHEA CCCCCCCCCCCC(=O)OC[C@H](C)O 85808991 BHIZVZJETFVJMJ-AWEZNQCLSA-N 258.402 3.831 30 50 CHEA C[C@H]1c2ccccc2CCN1c1ccc(Cl)c(C#N)n1 301602160 WAXZCIDFLZIORI-NSHDSACASA-N 283.762 3.730 30 50 CHEA CC1=C[C@@](C)(C(Cl)(Cl)Cl)C(C)=CC1=O 4776795 ACUGWBQJVJTCAG-SECBINFHSA-N 253.556 3.838 30 50 CHEA Cc1cc(N/N=C/c2ccccc2)nc(-c2ccccc2)n1 4947389 UZINDJRGDDCHJW-CPNJWEJPSA-N 288.354 3.898 30 50 CHEA C=C[C@@H]1OCC[C@H]1c1noc(-c2cscc2C(F)F)n1 1875320621 HPRVZVJBKVIKSA-XCBNKYQSSA-N 298.314 3.794 30 50 CHEA CC(C)CN(C(=O)CC#N)c1ccc(C(F)(F)F)cc1 408520640 PPPQLJPOAVSKHX-UHFFFAOYSA-N 284.281 3.608 30 50 CHEA CSC1=N/C(=C\c2c(C)cc(C)cc2C)C(=O)S1 462061 WRALDMHFBFESNO-GHXNOFRVSA-N 277.414 3.945 30 50 CHEA CCc1ccc2c(c1)/C(=C/C(=O)c1cccs1)C(=O)N2 621140 ITYGMUOLJUBSJY-XFXZXTDPSA-N 283.352 3.529 30 50 CHEA Cc1cc(-c2nn(-c3ccccc3)cc2C#N)ccc1F 1857799933 OTNNDAYORVMJPX-UHFFFAOYSA-N 277.302 3.859 30 50 CHEA C(=N/OCc1cccnc1)\c1cccc2ccccc12 2325749954 RLBBGHMRTTWGEI-XDHOZWIPSA-N 262.312 3.786 30 50 CHEA C/C(=C\C(=O)c1ccccc1)Nc1ccc(O)cc1C 4674119 TXNGNFVGKJLBML-ACCUITESSA-N 267.328 3.899 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1[N+](=O)[O-] 5072999 CTTLGZDUJAKKCC-WEVVVXLNSA-N 297.310 3.808 30 50 CHEA C=CC[C@@H]1CC=C(C(O)(CC=C)CC=C)[C@@H](CC=C)N1 22342746 NHVGMJAPHVATPM-NVXWUHKLSA-N 273.420 3.679 30 50 CHEA N#Cc1cccc(NC(=O)c2cccc3ccccc23)c1 453100 RWZMSXAYYCBQLO-UHFFFAOYSA-N 272.307 3.964 30 50 CHEA COc1ccccc1C/N=C(/S)Nc1ccc(F)cc1 536996 GNCUTQRLRAOMGB-UHFFFAOYSA-N 290.363 3.732 30 50 CHEA Cc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1 4289063 CDRXRUCMKRIPTF-MDZDMXLPSA-N 267.284 3.799 30 50 CHEA COc1cccc2c1CC/C(=C\c1ccccc1)C2=O 4577574 QMNLITROQHKLDF-WYMLVPIESA-N 264.324 3.908 30 50 CHEA C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(CC#N)cc1 328870 SZUIRCXOEZXHPQ-CYBMUJFWSA-N 296.395 3.872 30 50 CHEA Cc1nc2ccccc2nc1CSCCCCC#N 178385957 OYVJNGVJXPGGQU-UHFFFAOYSA-N 271.389 3.865 30 50 CHEA Cc1cccc(C[C@@]2(C)CCCN2c2ccnc(C#N)c2)c1 1307177320 QMBNPIZZYDRBKW-LJQANCHMSA-N 291.398 3.863 30 50 CHEA Cc1cc(C)cc(/N=C/c2ccccc2[N+](=O)[O-])c1 297491 QYOOCCYNTPXQSR-MHWRWJLKSA-N 254.289 3.962 30 50 CHEA C=CCn1c(NCc2ccccc2OC)nc2ccccc21 99272 TXEPKFDUZZMFRQ-UHFFFAOYSA-N 293.370 3.843 30 50 CHEA Cc1cccc(-c2nc(C#N)c(N3CCCCC3)o2)c1 468482 SMJAAYGEDFTORN-UHFFFAOYSA-N 267.332 3.512 30 50 CHEA O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccco1 7991393 GESLARNEPMRIAU-AATRIKPKSA-N 265.671 3.881 30 50 CHEA Nc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1 22865166 JPEHXBDIMAIPEA-JXMROGBWSA-N 262.312 3.646 30 50 CHEA CC(C)=CCC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1 45071659 YQUVVXHOSZUKBR-CQSZACIVSA-N 282.405 3.835 30 50 CHEA N#Cc1ccccc1NC(=O)Cc1c(F)cccc1Cl 1049066 HKNSOPAZTOCVIG-UHFFFAOYSA-N 288.709 3.532 30 50 CHEA Cc1sc(NC(=O)c2cc(F)ccc2F)c(C#N)c1C 2743636 NSDATYKCFODZRQ-UHFFFAOYSA-N 292.310 3.767 30 50 CHEA C=CCNCCCCOc1ccc(C)cc1Br 3003531 YAXQRUAPUMHPKP-UHFFFAOYSA-N 298.224 3.692 30 50 CHEA C=CCN(Cc1ccc(C#N)cc1)Cc1ccccc1OC 55324889 ILNZIKZASKDKJI-UHFFFAOYSA-N 292.382 3.755 30 50 CHEA Cc1cc(F)ccc1NC(=O)N[C@H](CC#N)c1ccccc1 170600037 GZIYHAHLLOJWNB-MRXNPFEDSA-N 297.333 3.911 30 50 CHEA C#CCSc1ncc(-c2cccc(Cl)c2)cn1 3133755 PHQDNKOGEBCUKU-UHFFFAOYSA-N 260.749 3.522 30 50 CHEA C#CC1(NC(=O)Nc2ccc(Cl)cc2)CCCCC1 4108923 CLIFRLBRZIMMFD-UHFFFAOYSA-N 276.767 3.798 30 50 CHEA Cc1ccccc1N/C=C\C(=O)c1ccc([N+](=O)[O-])cc1 5074002 MWVNWOBEONJHQL-KHPPLWFESA-N 282.299 3.712 30 50 CHEA O=C1C=C(Nc2ccc(O)cc2)C[C@@H](c2ccccc2)C1 8436325 WWFNYGQCDXPGQR-CQSZACIVSA-N 279.339 3.835 30 50 CHEA N#CCC[C@H](C#N)CN1CCC[C@@H](c2ccc(F)cc2)CC1 378500895 YKANLMUMBYJQEZ-HZPDHXFCSA-N 299.393 3.839 30 50 CHEA C=CCN(Cc1ccsc1)C(=O)[C@H]1CCc2ccccc21 1506429191 WDQMAZGWNFLLGZ-KRWDZBQOSA-N 297.423 3.993 30 50 CHEA CCCCCCCCNC(=O)c1ccccc1[N+](=O)[O-] 100719458 IFRKLUBDRBFQCW-UHFFFAOYSA-N 278.352 3.685 30 50 CHEA C=CCc1cc(-c2nccn2C(C)C)cc(OC)c1O 67588091 WKZJSIQMIABWDN-UHFFFAOYSA-N 272.348 3.574 30 50 CHEA CCCC(Cl)=NOC(=O)Nc1ccc(C(C)=O)cc1 239235780 WRTJDHQCSXLHGZ-UHFFFAOYSA-N 282.727 3.790 30 50 CHEA CN(C)c1ccc([N+]([O-])=Cc2ccc(C(F)(F)F)o2)cc1 670422500 VCLHDGLWIVLGDI-UHFFFAOYSA-N 298.264 3.625 30 50 CHEA CCOc1ccc(/N=C/c2cc(OC)ccc2OC)cc1 2171638 RIYAMISYXHCSIE-LDADJPATSA-N 285.343 3.853 30 50 CHEA Cc1ccc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 4832336 BNGHOUOGMJAAFT-ZDUSSCGKSA-N 296.395 3.986 30 50 CHEA Cc1ccc(F)cc1CNc1oc(C(C)C)nc1C#N 334162990 TUCXDHQIVBOYED-UHFFFAOYSA-N 273.311 3.729 30 50 CHEA C[C@H](c1ccccc1)[C@@H](CS)NC(=O)OC(C)(C)C 685950275 MANAXOOMAFCKST-DGCLKSJQSA-N 281.421 3.613 30 50 CHEA CCCCCCCOS(=O)(=O)c1ccc(C)cc1 2522829 BQPVBPLMUCJNOX-UHFFFAOYSA-N 270.394 3.671 30 50 CHEA C=CCN(Cc1ccccc1C)Cc1cccnc1NC 55198906 KICYOXADLACIMI-UHFFFAOYSA-N 281.403 3.620 30 50 CHEA COc1ccc(C/N=C(/S)Nc2cccc(C)c2)cc1 13468607 VZFLBCPVVZIPAE-UHFFFAOYSA-N 286.400 3.902 30 50 CHEA N#CCCn1c2ccccc2c2nc3ccccc3nc21 3027927 QRQSGCBNXDCOQE-UHFFFAOYSA-N 272.311 3.651 30 50 CHEA CC[C@H](C)N(Cc1cc(C#CCO)cs1)C1CCCC1 63845143 YKFQMHDYFDFXTF-AWEZNQCLSA-N 291.460 3.635 30 50 CHEA Cc1ccc(Cl)c2sc(N=C(O)C3(C)COC3)nc12 329281914 FFKINQJJOSZMPY-UHFFFAOYSA-N 296.779 3.883 30 50 CHEA N#Cc1ccc(NCc2ccc(C(F)(F)F)cc2F)cn1 1875288410 AMENXDDRSHAOON-UHFFFAOYSA-N 295.239 3.723 30 50 CHEA COC(=O)CC1=C(C)C(=O)C[C@@H]2C(C)(C)CCC[C@@]12C 34194 YTAQULCZDXWXPY-PBHICJAKSA-N 278.392 3.671 30 50 CHEA CCCCCCCCON1C(=O)c2ccccc2C1=O 97950830 UZPJFZYFAYECOK-UHFFFAOYSA-N 275.348 3.575 30 50 CHEA C=C[C@H](C(=O)N1CCC[C@H](C(F)(F)F)C1)c1ccccc1 952994087 PJJUPUMXKNIWQS-KBPBESRZSA-N 297.320 3.757 30 50 CHEA C=C(C)C[C@H](C)C(=O)N1CCOc2ccccc2[C@@H]1C 585113959 OZAACUUZXCABLF-KBPBESRZSA-N 273.376 3.571 30 50 CHEA C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C 1845836 XRSMAKAYKVRPSA-UHFFFAOYSA-N 254.120 3.900 30 50 CHEA in-vitro COc1ccc(C/N=C(/S)Nc2ccccc2F)cc1 455139 QOWFNJRHGPDRLB-UHFFFAOYSA-N 290.363 3.732 30 50 CHEA COc1ccc(NC2=CC(=O)C[C@H](c3ccco3)C2)cc1 302800 WQERMCPMDIEZAB-GFCCVEGCSA-N 283.327 3.731 30 50 CHEA Cc1cc(C(=O)Nc2sc(C)c(C)c2C#N)cs1 1052002 HSOLXLOCIQSUKA-UHFFFAOYSA-N 276.386 3.859 30 50 CHEA O=[N+]([O-])c1ccc(/C=N/N=C2\C[C@H](c3ccccc3)N=N2)o1 4754540 HCBKLYQNERFMTN-BJBSBSRGSA-N 297.274 3.517 30 50 CHEA C=C(C)C(=O)OC1c2ccccc2-c2ccccc21 71773545 IFAFXDPXPSZLKZ-UHFFFAOYSA-N 250.297 3.876 30 50 CHEA COc1cc(O)c(/C=C/C(=O)c2ccccc2)cc1Cl 95100014 JCCFYMHRHOHHJE-BQYQJAHWSA-N 288.730 3.950 30 50 CHEA O=C1/C(=C\c2ccccc2[N+](=O)[O-])Sc2ccccc21 106053 CXKLLLPQMSFRKN-NTEUORMPSA-N 283.308 3.924 30 50 CHEA C=CCC(F)(F)/C(O)=N/[C@H]1CC(C)(C)OC1(C)C 328591043 AEXBECZPZYHOGR-VIFPVBQESA-N 261.312 3.500 30 50 CHEA C=C/C(O)=N/C[C@@H](O)c1ccc(-c2ccccc2)cc1 328599176 QHFFKQKZYVMGAV-MRXNPFEDSA-N 267.328 3.530 30 50 CHEA CC#CC(=O)N1CC[C@H](C)[C@@H]1c1ccc(C(F)(F)F)cc1 330032674 QKHCDFCTYXWUJH-XHDPSFHLSA-N 295.304 3.638 30 50 CHEA CNC(=O)c1ccc(-c2ccc(C(C)(C)C#N)cc2)cc1 534578992 GEHASTOZOCDBBO-UHFFFAOYSA-N 278.355 3.514 30 50 CHEA C[C@@H](c1cccc(-c2ccc(C#N)cn2)c1)N1CCCC1 534673124 UGHVNRZLUUJQAT-AWEZNQCLSA-N 277.371 3.777 30 50 CHEA C=C(Br)C(F)(C(F)(F)F)C(F)(F)F 2530673 ZWRZDAJOBBXUHV-UHFFFAOYSA-N 274.961 3.728 30 50 CHEA biogenic C=CCNCCCOc1c(C)cccc1C(C)(C)C 3003463 UZPWZJWYSHWUMW-UHFFFAOYSA-N 261.409 3.837 30 50 CHEA Cc1c(CN[C@H]2CCSc3ccccc32)cc(C#N)n1C 130675792 CLTSGEZCIUJSSK-INIZCTEOSA-N 297.427 3.532 30 50 CHEA CCCCCCCCCS(=O)(=O)Nc1cc(C)ccn1 8683448 MLVWJOFMWDPFCX-UHFFFAOYSA-N 298.452 3.882 30 50 CHEA N#CC1(CNc2cnc3cc(Cl)c(Cl)cc3n2)CC1 574133547 XYVIKGUBOMRDQW-UHFFFAOYSA-N 293.157 3.652 30 50 CHEA N#Cc1cc(Br)ccc1OCCC(F)(F)F 157407268 VOXSZEIWNHNBLX-UHFFFAOYSA-N 294.070 3.652 30 50 CHEA Oc1ccccc1/C=N/c1cccc(Br)c1 2163584 WZMRGZLLMIKMQL-OQLLNIDSSA-N 276.133 3.905 30 50 CHEA CSc1ccc(NC(=O)c2ccccc2)cc1C#N 3104722 JEPBCIPFYZTCEU-UHFFFAOYSA-N 268.341 3.532 30 50 CHEA CC(C)(Cl)CCC1=C(O)C(=O)c2ccccc2C1=O 4552425 LCFLGWZKXXTHJO-UHFFFAOYSA-N 278.735 3.675 30 50 CHEA CCc1ccccc1NC(=O)c1ccc(C#N)cc1F 4855542 JRNBPVCOKOAGFS-UHFFFAOYSA-N 268.291 3.512 30 50 CHEA Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2 6245719 PYVFWTPEBMRKSR-UHFFFAOYSA-N 297.383 3.526 30 50 CHEA investigational C=CCN(CC[C@H](C)SC)Cc1cccc(OC)c1 63871772 NTRYOAULNDIGDC-AWEZNQCLSA-N 279.449 3.825 30 50 CHEA CC1(C)OB(CCc2ccc(Cl)cc2)OC1(C)C 169745983 BUSKOHHHQUMTIT-UHFFFAOYSA-N 266.577 3.975 30 50 CHEA in-vitro Cn1cc(-c2ccccc2CNc2ccc(C#N)cc2)cn1 366964032 WWILEZNGCDWSMG-UHFFFAOYSA-N 288.354 3.571 30 50 CHEA O=C1C=C(Br)/C(=C/c2ccccc2)S1 217498171 YYFALLYGOOFXFJ-POHAHGRESA-N 267.147 3.580 30 50 CHEA C=CCc1cc(OC)ccc1OCCN1CCC[C@H](C)C1 469588 NRIUDTSULXJOTL-HNNXBMFYSA-N 289.419 3.534 30 50 CHEA C=CCNC(=S)Nc1ccc(-c2ccccc2)cc1 2876469 YLAIAWFYCMJSMZ-UHFFFAOYSA-N 268.385 3.826 30 50 CHEA Cc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1ccccc1 4718823 HORBVYWNXBYDSU-MDZDMXLPSA-N 282.299 3.712 30 50 CHEA Cc1cccc(C)c1NC(=O)c1ccc(C#N)cc1F 4869804 YWMXHQGTRDQVQI-UHFFFAOYSA-N 268.291 3.567 30 50 CHEA C=CCN(CC=C)CCOc1cccc(C(F)(F)F)c1 20272610 MYGCFHVLYWFPRN-UHFFFAOYSA-N 285.309 3.758 30 50 CHEA C=CCCC(=O)N1CCC[C@H](CCc2ccccc2F)C1 65376572 BBSMXZFOGISMON-OAHLLOKOSA-N 289.394 3.963 30 50 CHEA O=C1c2ccccc2CSC[C@@]12O[C@H]2c1cccs1 4085359 KPNUVJYTDMMWSA-LSDHHAIUSA-N 288.393 3.688 30 50 CHEA Cc1ccc(C/N=C(/S)NC2CCCCC2)cc1 6334416 HYAVOECSBHXBNB-UHFFFAOYSA-N 262.422 3.703 30 50 CHEA Cc1occc1-c1noc(-c2ccc(C3(C#N)CC3)cc2)n1 354031005 ATMIYFRTXLGGJE-UHFFFAOYSA-N 291.310 3.860 30 50 CHEA C[C@H](Nc1ccc2c(c1)NC(=O)CC2)c1cccc(C#N)c1 179882254 TUHAEBMSSDGPMP-LBPRGKRZSA-N 291.354 3.616 30 50 CHEA COC(=O)CC1=C(C)C(=O)C[C@@H]2C(C)(C)CCC[C@]12C 34192 YTAQULCZDXWXPY-RHSMWYFYSA-N 278.392 3.671 30 50 CHEA Cc1[nH]c2ccccc2c1/C=N/Nc1ccccc1[N+](=O)[O-] 4177891 XQRQJCBAJUIKDH-LICLKQGHSA-N 294.314 3.831 30 50 CHEA CCc1nc(SCc2cccnc2)c(C#N)cc1C 2585636 MXITZBMKGRJDFQ-UHFFFAOYSA-N 269.373 3.511 30 50 CHEA C=C(C)c1cccc(C(C)(C)NC(=O)NCCC)c1 2842155 ZNQJHDLGPLZRHM-UHFFFAOYSA-N 260.381 3.664 30 50 CHEA CCCc1cc(O)nc(S[C@@H](C)c2ccc(C#N)cc2)n1 170630788 BQMLSACTDXTFQD-NSHDSACASA-N 299.399 3.860 30 50 CHEA CC1(C)OB(c2ccc(C3CC3)c(Cl)c2)OC1(C)C 203615460 URMCQHHMKGSMID-UHFFFAOYSA-N 278.588 3.517 30 50 CHEA CC(C)=C[C@@H]1[C@@H](C(=O)[C@H](C#N)c2cc(C)nc(C)n2)C1(C)C 252517125 AJNYFYOZLVZJPF-FMKPAKJESA-N 297.402 3.508 30 50 CHEA c1cc2c3c(c1)/C(=N\OCCC1CC1)CC[C@@H]3CN2 2325703921 QJDLDYNIEIZTIM-QJGCXADHSA-N 256.349 3.510 30 50 CHEA C[C@H]1CCCC[C@@H]1NCC#CCOc1ccc(Cl)cc1 2862977 PBLXFXOUOKWVPF-YOEHRIQHSA-N 291.822 3.891 30 50 CHEA C=CCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S 4112618 OHBBEMCCNREWPO-UHFFFAOYSA-N 275.421 3.594 30 50 CHEA C=CCc1cccc(/C=N/c2ncccc2C)c1O 15637016 HNNIZZUCVYXCBT-WOJGMQOQSA-N 252.317 3.575 30 50 CHEA CCCCCCCc1cc(=O)c2ccccc2n1O 28541300 ICTVCUOZYWNYHM-UHFFFAOYSA-N 259.349 3.752 30 50 CHEA in-vitro,metabolite Cc1ccc([N+](=O)[O-])cc1N/C=C/C(=O)c1ccccc1 436520 BZIHITSXWITUND-MDZDMXLPSA-N 282.299 3.712 30 50 CHEA CC(C)=C[C@@H]1[C@H](C(=O)O[C@H]2CCCC[C@H]2C#N)C1(C)C 252515552 LJIIAUDKMQFNMS-LJISPDSOSA-N 275.392 3.850 30 50 CHEA CCSc1cc(C(F)(F)F)cc([N+](=O)[O-])c1C#N 261494950 WUTWKQWOYMTWMI-UHFFFAOYSA-N 276.239 3.597 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)s1 4578245 SOOSEORTRSWTNW-SOFGYWHQSA-N 289.312 3.561 30 50 CHEA O=C1CCCC/C1=C\Nc1ccc(Cl)cc1[N+](=O)[O-] 4996114 PIKVKWLLADSDPJ-CMDGGOBGSA-N 280.711 3.687 30 50 CHEA COc1ccc(Sc2ccc([N+](=O)[O-])cc2C#N)cc1 3104527 HTTFLKUVSXOEFO-UHFFFAOYSA-N 286.312 3.626 30 50 CHEA CCn1cc(CN2CC[C@@H](c3ccc(F)cc3)C2)cc1C#N 826773304 IBAMRSXAISPPOY-MRXNPFEDSA-N 297.377 3.508 30 50 CHEA CN(C)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1 7991386 VVEACGVMMHJALJ-VAWYXSNFSA-N 284.334 3.700 30 50 CHEA aggregator CCc1ccc(-c2cc(C(F)F)n3ncc(C#N)c3n2)cc1 2758653 DXJGYPCQNCYGHT-UHFFFAOYSA-N 298.296 3.768 30 50 CHEA CC/C(=N\O)c1ccc(CCCCCC(=O)O)s1 12384060 VMKNESKLNPJRRV-SDNWHVSQSA-N 269.366 3.524 30 50 CHEA O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccccc1F 4948405 DUSJMFFLGIMECR-GXDHUFHOSA-N 298.342 3.717 30 50 CHEA N#CCc1ccc(Br)cc1C(F)(F)F 81990523 DSDNDRQVAPPETF-UHFFFAOYSA-N 264.044 3.534 30 50 CHEA in-vitro N#CC/N=C(/O)C(Cc1ccccc1)Cc1ccccc1 330031827 DUIBZICPHCZEBR-UHFFFAOYSA-N 278.355 3.568 30 50 CHEA COc1ccc([C@H](C#N)[C@@H](C#N)c2ccccc2)cc1 397082 BROIWEJXIAKVSL-IRXDYDNUSA-N 262.312 3.610 30 50 CHEA C=CCc1ccc(OCCCN[C@H](C)CC)c(OC)c1 2824778 FCVBOUBURFATLL-CQSZACIVSA-N 277.408 3.581 30 50 CHEA C=C/C(O)=N/C[C@H](O)c1ccc(-c2ccccc2)cc1 328599174 QHFFKQKZYVMGAV-INIZCTEOSA-N 267.328 3.530 30 50 CHEA CC1(C)OB(c2ccc(-c3cccs3)s2)OC1(C)C 169745782 HPOQARMSOPOZMW-UHFFFAOYSA-N 292.234 3.776 30 50 CHEA in-vitro COc1ccc(C/N=C(\S)Nc2ccccc2)cc1 258056 KYYMYUIAHXUHIT-UHFFFAOYSA-N 272.373 3.593 30 50 CHEA CCOc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 243094 JWQQPNONJQQELE-LFIBNONCSA-N 270.288 3.744 30 50 CHEA N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1N 18995588 YFQVSTNNJZZYLY-UHFFFAOYSA-N 271.323 3.869 30 50 CHEA in-vivo C=CC/N=C(/O)c1cccc(-c2noc([C@H](C)C3CC3)n2)c1 328593814 MXPGNQMRVHESOC-LLVKDONJSA-N 297.358 3.741 30 50 CHEA CC(C)(C)OC(=O)NC1(C=O)CCC(C(C)(C)C)CC1 2325904032 HPIHNRFCUVTQKC-UHFFFAOYSA-N 283.412 3.685 30 50 CHEA O=C1c2ccccc2CSC[C@]12O[C@H]2c1cccs1 4085360 KPNUVJYTDMMWSA-GJZGRUSLSA-N 288.393 3.688 30 50 CHEA COc1ccc(/C=C/C(=O)c2ccc(C)cc2)c(OC)c1 5073038 YRNWOYJYVPHYFY-PKNBQFBNSA-N 282.339 3.908 30 50 CHEA CCn1nccc1C(=O)/C=C\c1c(F)cccc1Cl 6634700 KBZUDNJKUXELMA-SREVYHEPSA-N 278.714 3.592 30 50 CHEA F[C@H](OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 95678388 CUTPKDUMZWIJKT-PVQJCKRUSA-N 286.040 3.651 30 50 CHEA C#Cc1cccc(N(Cc2ccncc2)C(=O)CCC=C)c1 193555148 DIDHJZHPUNLWDZ-UHFFFAOYSA-N 290.366 3.562 30 50 CHEA Cc1[nH]c2ccccc2c1C1=CC(=O)c2ccccc2C1=O 1691953 WUJQCQKYMKWDSU-UHFFFAOYSA-N 287.318 3.939 30 50 CHEA Cc1ccc(CSc2nsc(C)c2C#N)cc1 3133381 KVMOSXBFOCPTTB-UHFFFAOYSA-N 260.387 3.924 30 50 CHEA O=P(O)(O)OCCCCCCCCCCCS 44630076 XPYXJSSCWCSOFO-UHFFFAOYSA-N 284.358 3.536 30 50 CHEA CCC(CC)n1ccc2c(C(=O)OC)cc(C#N)cc21 214490051 VQESXVJZFRCZIX-UHFFFAOYSA-N 270.332 3.661 30 50 CHEA COc1ccc(/C=C/C(=O)c2cccs2)cc1[N+](=O)[O-] 5059693 JYYFWGMDYJZUME-GQCTYLIASA-N 289.312 3.561 30 50 CHEA C=CCSc1nc(-c2ccccc2OCCC)n[nH]1 5899799 BPZNUKUFTGBJGE-UHFFFAOYSA-N 275.377 3.539 30 50 CHEA O=C1C(=Cc2cccc(Cl)c2)C(=O)c2ccccc21 280926 JDGBJCJISQQPTI-UHFFFAOYSA-N 268.699 3.803 30 50 CHEA Cc1cccc(C)c1NC(=O)Nc1cccc(C#N)c1 397950 SSRJIOAPSHOPPC-UHFFFAOYSA-N 265.316 3.819 30 50 CHEA Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1 619092 CMJICGQXLGIZRH-UHFFFAOYSA-N 298.367 3.591 30 50 CHEA Cc1nc2ccccc2nc1N/N=C/c1ccc(F)cc1 4772819 RNWMPXWQZJHDBY-VCHYOVAHSA-N 280.306 3.523 30 50 CHEA O/N=C\c1ccc(-c2ccc(Br)cc2)o1 100237479 YYEWUCQKHVBSBC-QPEQYQDCSA-N 266.094 3.517 30 50 CHEA Cc1ccc(N/N=C2/C(=O)C=Cc3ccccc32)c(C)c1 109564264 YPXOPAFVVHXQDP-CZIZESTLSA-N 276.339 3.716 30 50 CHEA Cc1ccc(C(=O)Nc2ccc(C(C)(C)C#N)cc2)cc1O 180637083 CLBBYRADWBOHHC-UHFFFAOYSA-N 294.354 3.754 30 50 CHEA N#Cc1c(F)cccc1OCc1ccc(Cl)cc1 162087 UCZCRTPNBWBCBM-UHFFFAOYSA-N 261.683 3.930 30 50 CHEA CC1=C[C@](C)(C(Cl)(Cl)Cl)C(C)=CC1=O 4776797 ACUGWBQJVJTCAG-VIFPVBQESA-N 253.556 3.838 30 50 CHEA CC[C@@H](C)Oc1c(Br)cc(C#N)cc1OC 4808028 JHTRXSCVQQZJNG-MRVPVSSYSA-N 284.153 3.507 30 50 CHEA C=C/C(O)=N/Cc1nn(CCC(C)C)c2ccccc12 328597104 DMXOMBAEOAIDSC-UHFFFAOYSA-N 271.364 3.725 30 50 CHEA CC1(C)[C@H]2CC=C(CCOC(=O)c3coc(C#N)c3)[C@@H]1C2 2325865634 KEPHZOLOJUONOP-ZFWWWQNUSA-N 285.343 3.691 30 50 CHEA CC(C)(C#N)[C@H](OC(=O)c1ccco1)c1ccccc1 185627 BPTBYXVTLRUBQO-CQSZACIVSA-N 269.300 3.727 30 50 CHEA CCc1ccc([C@@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1 1422974 SCHZGPWGOPCHMB-AWEZNQCLSA-N 298.382 3.923 30 50 CHEA C=CCOc1ccc(/C=C2/SC(=S)N=C2O)cc1 2536804 ZEPCCVFLTPWQIZ-DHZHZOJOSA-N 277.370 3.581 30 50 CHEA CC[C@H](C)n1ncc(N/C(O)=N/[C@@H]2CC=CCC2)c1C 331149450 TXMFXRTVZFQSKB-WCQYABFASA-N 276.384 3.597 30 50 CHEA O=C(c1ccc(C#CCC2CCCC2)nc1)N1CCCCC1 1506398596 SUDZYXJHKGLBOB-UHFFFAOYSA-N 296.414 3.640 30 50 CHEA CCCC(=O)C1=C(SCC)CC(C)(C)CC1=O 287417 HSBHRTIMJLNKLC-UHFFFAOYSA-N 254.395 3.752 30 50 CHEA Cn1/c(=N/N=C2CCCCCC2)sc2ccccc21 4818897 LQEMSERGCVPALA-ICFOKQHNSA-N 273.405 3.851 30 50 CHEA C=CCOc1cccc(C(=O)NC2CCCCCC2)c1 4841654 KREXMPHICWLVDU-UHFFFAOYSA-N 273.376 3.704 30 50 CHEA Cc1ccc(C(=O)/C=C/Nc2ccc(F)cc2F)o1 467777 QTTDZVILKWQZKT-VOTSOKGWSA-N 263.243 3.675 30 50 CHEA C=CCNCCOc1ccc(-c2ccccc2)cc1 12343798 XXEBUDIXVWSPCB-UHFFFAOYSA-N 253.345 3.508 30 50 CHEA Cc1ccc(C(=O)/C=C(\O)C(=O)c2ccc(C)cc2)cc1 106702864 ZIMYAQKABUYSPW-BOPFTXTBSA-N 280.323 3.811 30 50 CHEA Cn1cc(-c2ccc(/C=C/c3ccc(C#N)cn3)s2)cn1 252509362 YMDAGURLEDMZDM-SNAWJCMRSA-N 292.367 3.586 30 50 CHEA Clc1ccccc1C=NC[C@@H]1COc2ccccc2O1 1857525235 MRCAECHJWCINNN-CYBMUJFWSA-N 287.746 3.599 30 50 CHEA Cc1[nH]c(C(=O)Cc2ccccc2)c(C)c1CCC#N 2519639 OOIDIGHSORNCBV-UHFFFAOYSA-N 266.344 3.513 30 50 CHEA COc1ccc(/C=C2/CCOc3ccccc3C2=O)cc1 170852154 SCZXHSSASDTNOK-OWBHPGMISA-N 280.323 3.744 30 50 CHEA