smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C1C[C@@]23C=CC4=C(CO)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3 14488668 JTJZAPIBVLUESF-VUKOWNLVSA-N 284.399 3.577 30 1 CHEF CC1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccncc2)C1 33739663 VUTXFBWRJVXOIR-PWDIZTEBSA-N 290.366 3.943 30 1 CHEF COc1ccc(OCc2ccccc2)c(/C=C/C=N/O)c1 40764262 MNSJYHZTFWHXSE-OKSYWBHRSA-N 283.327 3.747 30 1 CHEF N#C[C@@H]1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587503743 IILPHZMBKHOEGX-KZULUSFZSA-N 281.355 3.593 30 1 CHEF N#Cc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)cc1F 587873856 KOSNSRZKAYFADI-UHFFFAOYSA-N 295.248 3.795 30 1 CHEF CCC(C)(C)/N=C(\NC#N)Nc1cc(F)cc(Cl)c1 27088265 KPQIKAHYMQBKGF-UHFFFAOYSA-N 282.750 3.506 30 1 CHEF Cc1nc(C#Cc2cnc(C3CCCCC3)nc2)cs1 115638314 SPRGHNYPNLSYRA-UHFFFAOYSA-N 283.400 3.689 30 1 CHEF CCC1=C[C@@](CC)(C[C@H](C=CC(C)=O)CC)OC1=O 2356728949 YKBFZCLRVPKNRE-XJKSGUPXSA-N 264.365 3.590 30 1 CHEF C=C[C@@H]1C[C@@H]2CC=C3C[C@H](O)CC[C@@H]3[C@]2(C)C[C@H]1OC 2356795355 LWZRCUKCINSBJA-WLGOAYHESA-N 276.420 3.711 30 1 CHEF CC=C1C(=O)C(=C(C)[C@H](C)CCCCCC)C(=O)N1C 2356798219 OZQXXJFUWKPHAL-GFCCVEGCSA-N 277.408 3.854 30 1 CHEF CC#CCCCCCCCc1nc2cncc(OC)c2[nH]1 587956969 OFIZLSOVYZVXJQ-UHFFFAOYSA-N 285.391 3.873 30 1 CHEF CC[C@@]1(C)C[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 586891413 QUJMCXMTMNDNTF-OTYXRUKQSA-N 259.740 3.992 30 1 CHEF CNc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C#N 587903222 AIEBFVACTMNOMQ-UHFFFAOYSA-N 296.757 3.662 30 1 CHEF C=CC[C@H](Nc1ccc(OC)cc1)c1ccncc1 29057921 HSUWWVKJUOZVFH-INIZCTEOSA-N 254.333 3.820 30 1 CHEF COc1cccc(/C=C/C(=O)c2cc(OC)cc(OC)c2)c1 72127608 GGWANFUUQQENGU-BQYQJAHWSA-N 298.338 3.609 30 1 CHEF CCCCCCCCCCOC[n+]1cccc(/C=N/O)c1 103181644 AMAQBUFODUPFLP-NBVRZTHBSA-O 293.431 3.897 30 1 CHEF CCn1ncc(/C=C\C(=O)c2coc3ccccc23)c1C 587280456 FUGCJUCNPAGKAU-HJWRWDBZSA-N 280.327 3.854 30 1 CHEF C=CCC(C)(C)c1nc2cnc3ccccc3c2[nH]1 587954339 PLJOJIQWYYMRCV-UHFFFAOYSA-N 251.333 3.965 30 1 CHEF CC1=C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@@]3(C)C2=CC1=O 2356429572 AJHWPFYAIBXMKJ-ZTFGCOKTSA-N 274.404 3.799 30 1 CHEF O=C(C=Cc1cccs1)c1cc2ccccc2oc1=O 2356625675 VQVMLZLOGBLZDV-UHFFFAOYSA-N 282.320 3.751 30 1 CHEF CCCCCCCCCCC(=O)OCC[N+](C)(C)C 85589967 WAKLSXXFSACOOZ-UHFFFAOYSA-N 272.453 3.767 30 1 CHEF endogenous,in-man Cc1cc(C)c(C(=O)/C=C/c2ccc(O)c(O)c2)c(C)c1 13834214 KQWCHFICGLBIJY-FNORWQNLSA-N 282.339 3.919 30 1 CHEF C=CCC=CC=C[C@@H](O)CC=CCCCCC(=O)O 2356429191 NFDPIAFIGHELOJ-OAHLLOKOSA-N 264.365 3.627 30 1 CHEF CCCCCCCC[C@]1(C)SC(=O)[C@H](C)C1=O 53684996 WQJGODZWMFTIGC-RISCZKNCSA-N 256.411 3.974 30 1 CHEF COc1ccc(/C=C2\Oc3cc(C)ccc3C2=O)cc1 39959524 TXECVMHPHAEXRA-YBEGLDIGSA-N 266.296 3.620 30 1 CHEF C=CCCC[C@@](C#N)(c1ccccc1)N1CCCC1 31819610 ARNNFJXCAAQKKR-QGZVFWFLSA-N 254.377 3.858 30 1 CHEF C#CCCCC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2 39001589 OVRWSOCSDPDVES-UHFFFAOYSA-N 270.372 3.905 30 1 CHEF O=C(/C=C/c1cccc2cccnc12)c1ccncc1 141245359 YTIGSWWYQPNTOU-VOTSOKGWSA-N 260.296 3.526 30 1 CHEF C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@H]1CCC2=O)CC(=O)C=C4 253782554 OREGBAPRUJZORO-HPFXQQBRSA-N 270.372 3.617 30 1 CHEF COc1ccccc1-c1[nH]c2cc([N+](=O)[O-])ccc2c1C#N 587646734 JEHFLHYQOXFYNK-UHFFFAOYSA-N 293.282 3.623 30 1 CHEF C[C@H](Cc1nc(-c2ccc(C#N)cc2)cs1)n1cccn1 587921668 PWGJINYIWIGDFQ-GFCCVEGCSA-N 294.383 3.682 30 1 CHEF CCCCCCCCn1nnc2c([N+](=O)[O-])cccc21 1772656223 KUOIWIMZSGGKFH-UHFFFAOYSA-N 276.340 3.700 30 1 CHEF C=CC[C@]1(C)CCCC[C@@]1(O)C[S@@](=O)c1ccccc1 5886816 MNHNOMPUSCDZMJ-HLIPFELVSA-N 292.444 3.682 30 1 CHEF N#Cc1cccc(-c2nsc(-c3cccc(C#N)c3)n2)c1 73219880 PTUMPOUDDAJYAC-UHFFFAOYSA-N 288.335 3.615 30 1 CHEF CCOc1cc(-c2nc3ccc(C#N)cc3[nH]2)ccc1C 587777793 DROHDEMIGZNUTA-UHFFFAOYSA-N 277.327 3.809 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)COC2 587907870 RDILKCHYYXREAB-UHFFFAOYSA-N 284.742 3.779 30 1 CHEF CCCc1c(O)ccc2c1O[C@@H](CC(C)(C)C#N)CC2=O 587470882 WQQTXZMRMCGDDW-LLVKDONJSA-N 287.359 3.618 30 1 CHEF N#Cc1c[nH]c2nccc(-c3cccc(Cl)c3)c12 1242147451 VGFWVGLLMOIVFV-UHFFFAOYSA-N 253.692 3.755 30 1 CHEF N#CC(C#N)/N=N/c1ccc(-c2nc3ccccc3o2)cc1 6040264 UVWWBHOWBHERDQ-QZQOTICOSA-N 287.282 3.994 30 1 CHEF CC(=O)/C(=N\c1cccc(C)c1)NNc1ccccc1C 13473573 CWYKKCUNNMVXSP-UHFFFAOYSA-N 281.359 3.539 30 1 CHEF CCCc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1 13679069 XSMBWVAGPMDGSX-PXNMLYILSA-N 296.322 3.667 30 1 CHEF C=CCN1C(=O)[C@@]2(CC(C)=CC[C@H](C)O2)c2ccccc21 72141154 IWMZFZOITFFOMI-KBXCAEBGSA-N 283.371 3.560 30 1 CHEF Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccccn1 169686847 RYOLQBWREJGKDP-WOJGMQOQSA-N 294.383 3.989 30 1 CHEF N#Cc1cncc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c1 204911809 SCPCVOHBNFGSEL-UHFFFAOYSA-N 288.232 3.515 30 1 CHEF C/C(=N\C(C)C)C1=C(O)C[C@@H](c2ccccc2)CC1=O 104696841 PRLPOAVQHWWAJN-CRRKTRLDSA-N 271.360 3.815 30 1 CHEF C=C[C@](C)(C=Cc1ccc(O)cc1)CC[C@H](O)C(C)(C)O 2356673580 QIXGHNLALDUHDP-FUHWJXTLSA-N 290.403 3.510 30 1 CHEF N#Cc1cccc(C2=NO[C@@H]3CCCC[C@@H]23)c1C(F)(F)F 95578432 FKIFEZANLJGVLI-ZYHUDNBSSA-N 294.276 3.870 30 1 CHEF Cc1cccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c12 587190464 JHUGKXAIZWPHAP-LBPRGKRZSA-N 277.327 3.883 30 1 CHEF CCC(CC)N/C=N/c1ccc(-c2c[nH]cn2)cc1 13822063 RBJNPHNTTPZWAB-UHFFFAOYSA-N 256.353 3.515 30 1 CHEF Oc1csc(=S)n1/N=C/c1c(F)cccc1Cl 169693342 YYZANUCVVFVKMB-YIXHJXPBSA-N 288.756 3.659 30 1 CHEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43C)[C@@H]1CC[C@@H]2O 13737737 SHXCMOUXXLQOEC-YQAXKJAASA-N 286.415 3.655 30 1 CHEF CC1=C(C)C(=O)c2c(cc3c4ccccc4ccn23)C1=O 1618303 AELLVPUNDHHFJG-UHFFFAOYSA-N 275.307 3.808 30 1 CHEF CC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1 28222138 IQFUOTZRCDGCCH-MDZDMXLPSA-N 288.370 3.887 30 1 CHEF COc1ccc(/C=C(\C)C(=O)c2ccc(OC)cc2)cc1 33957167 CBJPTGCDCDBCKY-OUKQBFOZSA-N 282.339 3.990 30 1 CHEF CC#Cc1nc2ccc(OCc3ccccc3)cc2[nH]1 587953518 MRBXNUMWHFUJJO-UHFFFAOYSA-N 262.312 3.513 30 1 CHEF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H](C#N)C1)CC2=O 587466591 ALQOCTAUNCZICC-SGTLLEGYSA-N 299.370 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c[nH]c2nccc-2c1C 587910355 WVGOLKLQLAEKJZ-UHFFFAOYSA-N 296.757 3.885 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2ncc(C)n12 587913211 YMVGIFWIELQDPK-UHFFFAOYSA-N 296.757 3.705 30 1 CHEF C=C(C)[C@@H]1Cc2c(O)cc(CCc3ccccc3)c(O)c2O1 14649943 QPONMEZYLNOBOL-KRWDZBQOSA-N 296.366 3.763 30 1 CHEF biogenic,in-vitro C(#Cc1csc(NCc2ccccc2)n1)c1cccnc1 28569131 JTXZUVZRBARKCD-UHFFFAOYSA-N 291.379 3.550 30 1 CHEF CCCCC/C=C/CC#CC#C/C=C\COC(C)=O 238789443 IGNIYJTXYTUVGD-KAAZQUNHSA-N 258.361 3.639 30 1 CHEF N#Cc1ccc2c(C(=O)c3ccc(Cl)nc3)coc2c1 587278363 PRBZSKCNDHTUAD-UHFFFAOYSA-N 282.686 3.584 30 1 CHEF N#Cc1ccc2nc(/C=C/c3ccc(F)cc3F)[nH]c2c1 587151196 QQINLIPTNIHYEE-ZZXKWVIFSA-N 281.265 3.883 30 1 CHEF C=CCCCCCCCCC(O)=C1C(=O)C=CC1=O 100207340 MTCIZZXMWYIICP-UHFFFAOYSA-N 262.349 3.813 30 1 CHEF C=CCC=CCC=CC=C[C@@H](O)CCCCC(=O)OC 2356808241 YOYZEMUCDJWIND-MRXNPFEDSA-N 278.392 3.716 30 1 CHEF CCCC[C@@H](C)/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 238762153 GFEBASDTOPBCBE-GMROUXNLSA-N 294.311 3.727 30 1 CHEF Cc1cccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c1 587646512 DNYMDSPIVAEOGE-UHFFFAOYSA-N 277.283 3.923 30 1 CHEF COc1cccc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c12 587188785 VMIZMTROOAGHQP-LLVKDONJSA-N 277.327 3.866 30 1 CHEF C=C(C#Cc1cc(Cl)ccc1OC)CN1CCCCC1 587898421 IAEFOIFGWQHSCQ-UHFFFAOYSA-N 289.806 3.742 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)c2[nH]cnc2c1 587907852 VQFFRHSMDRITHR-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF C=C1C[C@H]2C=C[C@@]3(C[C@H](C)C[C@H]13)[C@@H]1[C@@H]2[C@]1(CCC)[C@H](N)C=O 2356768548 RHGXEPUOOWDHAW-WABSZNFUSA-N 299.458 3.724 30 1 CHEF C=C(C(=O)c1ccc(Cl)cc1Cl)n1ccccc1=O 29319025 ZVXNVOJHWNJWRY-UHFFFAOYSA-N 294.137 3.509 30 1 CHEF Cc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1 96270397 PRSOXNFLRAEQFX-UHFFFAOYSA-N 282.314 3.551 30 1 CHEF COc1cc(N)ccc1C(=O)/C=C/c1ccc(C)s1 96910467 ANGQEJSQLJANDW-SOFGYWHQSA-N 273.357 3.543 30 1 CHEF CCCCCCCCCC[N+](C)(C)CCN(C)C 103233698 PQZGOXBUAVPKSR-UHFFFAOYSA-N 257.486 3.765 30 1 CHEF CC(/C=C\c1ccccc1)=C\C(=O)CC[C@H](C)C(=O)O 238787521 GEWQQPSQICIDBU-IUSALUHISA-N 272.344 3.716 30 1 CHEF C=C(C)CC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587404688 YQNISRXBHMJERR-INIZCTEOSA-N 259.349 3.657 30 1 CHEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(C)[C@H]1C=CC(C)=O 2356636665 QDMHHKINLKEGLI-MHORFTMASA-N 276.420 3.903 30 1 CHEF C=C1C[C@H](c2ccc(O)c(OC)c2)Oc2c(OC)cccc21 1627659 MXYXASHSXFVAMY-MRXNPFEDSA-N 298.338 3.946 30 1 CHEF CCCCCCCC[C@@H](CC[C@@H]1CCCN1)C(=O)O 1911573049 QJMLLNJTEWKSAH-GJZGRUSLSA-N 269.429 3.970 30 1 CHEF CCO[C@]12C[C@]34O[C@@H]3CC[C@H](C)[C@@]4(C)C=C1C(C)=CO2 2356600344 IRCHDBBZFPRAIU-WFKFIOEPSA-N 276.376 3.557 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(O)c(Cl)c1 587909387 QLFNEAOTGWELOV-UHFFFAOYSA-N 294.137 3.502 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc2cn[nH]c12 587911608 LNLXVLKSACXZNA-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF CSc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1 1772641149 YGKNAFRUJDSMIE-XBXARRHUSA-N 289.312 3.806 30 1 CHEF Cc1cc(/N=C/c2ccc(O)c(O)c2)c2ccccc2n1 5587486 BIEPHDZCYSYPIQ-VCHYOVAHSA-N 278.311 3.705 30 1 CHEF COc1ccc(/C=C/C(=O)c2ccc(Cl)[nH]2)cc1 64549499 VAJCQZBNADHUKB-XBXARRHUSA-N 261.708 3.573 30 1 CHEF C[C@H](O)CCCC/C=C\C#CC#C/C=C/C=C\Cl 90629087 BOMJGLVMBIPNNR-MSAZHDTDSA-N 262.780 3.799 30 1 CHEF N#CC(C#N)(CCC(F)=C(F)F)Cc1nccs1 299859508 IAXNERFBXYCJEL-UHFFFAOYSA-N 271.267 3.577 30 1 CHEF CCCN(CCC)[C@@H]1CCC2=C(CCC/C2=N\O)C1 3973028 OKGHBHDLSXHOSY-UVTIVQHFSA-N 264.413 3.972 30 1 CHEF COc1ccc(Cl)cc1C#CCc1ccc2c(c1)COC2 587898864 SUPVIRSTXVHNGG-UHFFFAOYSA-N 298.769 3.973 30 1 CHEF COc1ccc(Cl)cc1C#CCc1cccc(O)c1 587898756 PRPWAXPQFUGPKY-UHFFFAOYSA-N 272.731 3.648 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C)c1F 587916111 CMLUIPDTJSNPJY-UHFFFAOYSA-N 290.721 3.902 30 1 CHEF C=CCCC[C@@H]1SC2=C(CC)CCCN2C1=O 5964897 BZFHOHLKZCGDSY-LBPRGKRZSA-N 251.395 3.702 30 1 CHEF O=C1C(Nc2ccccn2)=Cc2cccc3cccc1c23 1857631737 NTJFOZCAXUBPCD-UHFFFAOYSA-N 272.307 3.884 30 1 CHEF N#Cc1ccc(OC2CCN(C3CCCCC3)CC2)cc1 13613418 TXUJEXHDWWSEPR-UHFFFAOYSA-N 284.403 3.734 30 1 CHEF Cc1ccc(C(=O)/N=C(\N)Nc2ccccc2C(C)C)cc1 26848910 HAZYNDYPJCTQNO-UHFFFAOYSA-N 295.386 3.685 30 1 CHEF CCCCCC/C=C\COC(=O)c1ccc(O)c(O)c1 43910742 PBEBHODSCJDNIT-FPLPWBNLSA-N 278.348 3.781 30 1 CHEF C=CCc1cc(O)c(O)cc1[C@@H](C=C)c1ccc(O)c(O)c1 238784341 OCSISESQQFSEOF-ZDUSSCGKSA-N 298.338 3.555 30 1 CHEF CCCc1c(O)ccc2c1O[C@@](CC)([C@H](C)S)CC2=O 587492189 NLMPETGYHWMKNW-MGPLVRAMSA-N 294.416 3.777 30 1 CHEF Cc1c(-c2ccc(C#N)cc2)[nH]c2cccc([N+](=O)[O-])c12 587646501 CYOZEBYTWJKXQQ-UHFFFAOYSA-N 277.283 3.923 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cncc(SC)c1 587919654 RYFNUVHXCIUJFH-UHFFFAOYSA-N 289.787 3.865 30 1 CHEF Cc1cc2c(cc1F)[C@@](CC#N)(c1cccc(F)c1)NCC2 962144369 KECDATFHHVAAKH-GOSISDBHSA-N 298.336 3.576 30 1 CHEF C=C(c1ccnc(C#N)c1)c1ccc2c(ccn2C)c1 1857563982 SACCNHQUYLXEHS-UHFFFAOYSA-N 259.312 3.506 30 1 CHEF C=CCCC[C@H](C=CC=CC#CC#CC=CC)OC(C)=O 2356398730 AUCQLHVZMCVJAG-LJQANCHMSA-N 282.383 3.970 30 1 CHEF O=C1C=C(/N=C\c2ccccc2Cl)c2ccccc2C1=O 103180872 KBFNAMAUJCVGDY-GRSHGNNSSA-N 295.725 3.565 30 1 CHEF CCC(=O)C(C)=C[C@H](C)[C@H](O)[C@H](C)C[C@@H](C)CC 2356692022 FYSHMUOWDDFTQM-ZGMNHVEMSA-N 254.414 3.981 30 1 CHEF Cc1ccc(C(=O)/C=C\c2nc3ccnc(Cl)c3[nH]2)cc1 587967248 MXNDUDDAZVMIIL-SREVYHEPSA-N 297.745 3.816 30 1 CHEF N#Cc1cccc2nc([C@@H]3SCCc4sccc43)[nH]c12 587037359 UOCOBRODDHHDFT-CQSZACIVSA-N 297.408 3.875 30 1 CHEF C=C(Cc1ccc(O)cc1)c1cc(C[C@H](C)O)ccc1OC 14887321 ALWHQQHJMXYJQW-AWEZNQCLSA-N 298.382 3.580 30 1 CHEF N#C[C@H](/C=N/c1ccccc1O)c1nc2ccccc2o1 169693870 BPPNTHSZMQMEQR-VDCVXVNISA-N 277.283 3.543 30 1 CHEF CC1(C)CC(=O)C(/C=N/C2CCCCCC2)=C(O)C1 4638258 DHALMIDPOVFBOE-GZTJUZNOSA-N 263.381 3.981 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc2nc[nH]c12 587911528 KFCMWEVJWKKAFC-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF Cn1c(O)nc2cccc(Oc3cc(Cl)cc(C#N)c3)c21 1857568911 HOBUPBKXAJVBGV-UHFFFAOYSA-N 299.717 3.596 30 1 CHEF O=C1/C(=C/c2ccc(Cl)cc2)Cc2cccc(O)c21 1857749476 KPKIQXQPEROQCO-XYOKQWHBSA-N 270.715 3.868 30 1 CHEF CCOC(=O)[C@H](C)C1=C[C@]2(C)[C@H](C)CCC[C@@H]2CC1=O 2356685789 FQCJROZBKBSFET-HPTBWKMGSA-N 278.392 3.527 30 1 CHEF CCCCCCCCCCC/C=C/C=C/[C@H](O)[C@@H](N)CO 102192868 BXFSVOSKIKQECX-WGLIYWIESA-N 297.483 3.700 30 1 CHEF C=CCN1CC[C@@]2(c3cccc(O)c3)CC(=C)CC[C@H]2C1 27636457 XCYUHNLNTCJWLZ-HKUYNNGSSA-N 283.415 3.878 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(NC(C)=O)c1 587904913 DCERAGMADBKDPM-UHFFFAOYSA-N 299.757 3.707 30 1 CHEF CC(=O)/C(=N\c1ccccc1)NNc1ccccc1Cl 13473580 GRZCZRWDMNLIQD-UHFFFAOYSA-N 287.750 3.576 30 1 CHEF CC(=O)N(O)c1ccc(/C=C\c2ccc(F)cc2)cc1 27637159 CPWHQTYKIDGOEX-IHWYPQMZSA-N 271.291 3.738 30 1 CHEF CC[C@H](C)[C@H](C[C@@H](S)Cc1ccccc1)C(=O)O 29488327 VDATWKAMPFJTGR-UBHSHLNASA-N 266.406 3.665 30 1 CHEF CC1=C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)C2=CC1=O 207043855 AJHWPFYAIBXMKJ-JCGIZDLHSA-N 274.404 3.799 30 1 CHEF Cc1cccc(C#Cc2cccc(OCC3CC3)c2)n1 28367355 YGJBRYOJHQCCRG-UHFFFAOYSA-N 263.340 3.579 30 1 CHEF CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\c1ccc([N+](=O)[O-])cc1 31900226 IPFAPLVSONQKFJ-BEJWFUBJSA-N 286.331 3.693 30 1 CHEF CCCCCCCCCC[C@]1(C)NC(=O)C(C(C)=O)=C1O 38141802 KPTJEYSNGRAZCX-KRWDZBQOSA-N 295.423 3.807 30 1 CHEF COc1ccc(Cl)cc1C#Cc1nncc2ccccc12 587913550 WIVBHOLCGYBEBS-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF C=CCc1cccc2nc(C(F)(F)C(F)F)[nH]c12 587088934 FTAVLETXCGEPNB-UHFFFAOYSA-N 258.218 3.648 30 1 CHEF C=C(C)[C@@H](CCC(C)=O)C[C@@H]1O[C@@]1(C)C/C=C/C(C)=O 1857552712 MLJVGWGTAHISFU-YRXQITCTSA-N 278.392 3.631 30 1 CHEF C[C@]12C=CC(=O)C(O)=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 1857541967 NMSKTPUZMBOAGF-YJBRQLBASA-N 298.382 3.525 30 1 CHEF O=C(C=Cc1cccnc1)C12CC3CC(CC(C3)C1)C2 1857621649 KGUFQIMIYFOJOF-UHFFFAOYSA-N 267.372 3.880 30 1 CHEF N#Cc1cc2ccccc2nc1SCc1cccnc1 1330981 DMXJTVGIGUQZTR-UHFFFAOYSA-N 277.352 3.794 30 3 CHEF C=CCN(C)[C@@H]1C(c2ccccc2)=C[C@H]2CC[C@H]1C2 101333343 DHGPEGZWIDVWQG-ZVZYQTTQSA-N 253.389 3.986 30 1 CHEF CCn1c(O)c(/C=N/c2ccccc2)sc1=S 111486950 ZMUTZNCDEDSUFW-MDWZMJQESA-N 264.375 3.755 30 1 CHEF C=CCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 29398470 IYHHLLSUHOSSMN-HOJAQTOUSA-N 297.442 3.940 30 1 CHEF O=C1C(=Cc2ccccc2)Oc2c1c(O)cc1occc21 2356537307 NULUMMBDIFUOPU-UHFFFAOYSA-N 278.263 3.755 30 1 CHEF CCCCCCCCCC=CCCCC[C@H](O)[C@H](N)CO 2356609939 QFTGJVWBKDHFND-MSOLQXFVSA-N 299.499 3.924 30 1 CHEF N#Cc1cc(O)cc2ccc(-c3cccc(O)c3)cc12 40380369 PBXARVUJEROSCH-UHFFFAOYSA-N 261.280 3.790 30 1 CHEF in-vivo C[C@]12CC[C@@H]3[C@H](CC[C@@H]4[C@H]5O[C@H]5CC[C@@]43C)[C@@H]1CC[C@@H]2O 263591531 KZPYFZKJJONAHZ-ZOLPUKQRSA-N 290.447 3.767 30 3 CHEF N#Cc1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1 587160905 ICQSVSTXDUPQBA-ZIAGYGMSSA-N 277.302 3.845 30 1 CHEF C[C@H]1CCCC[C@H]1/N=C/C1=C(O)CC(C)(C)CC1=O 6530830 LYFFYFZYWNKPRZ-VUPILBDBSA-N 263.381 3.837 30 1 CHEF COc1ccc(/C(O)=C/C=N/c2ccc(O)cc2)cc1OC 104701468 WAUXFYYBGHJLNK-PFVOVTSXSA-N 299.326 3.711 30 1 CHEF C=CCCCCCCCC[C@@H]1C[C@H](CC(=O)OC)C(=O)O1 2356337954 JETQBRJUYZNEII-HUUCEWRRSA-N 296.407 3.788 30 1 CHEF COc1cc(OC)c(C(=O)C=Cc2ccccc2)c(OC)c1 2356531570 DRGVZVJDZOMQAI-UHFFFAOYSA-N 298.338 3.609 30 1 CHEF CCCCCCCc1nccn1C(=O)NCCCC 43683757 ALWGSKWCMLXISF-UHFFFAOYSA-N 265.401 3.754 30 1 CHEF C=CCc1cc(O)cc2c1O[C@H](c1cccc(O)c1)CC2=O 40866625 AXBKLFXPVVYBLY-KRWDZBQOSA-N 296.322 3.533 30 1 CHEF C#CCN(C)CC(=C)c1ccc(COc2ccccc2)cc1 299844714 UWMYDJMIHHRECO-UHFFFAOYSA-N 291.394 3.844 30 1 CHEF CCCC/C=C\c1nc2cc(Cl)nc(C#N)c2[nH]1 587965572 NDMUXAZXBXGCMC-WAYWQWQTSA-N 260.728 3.686 30 1 CHEF C=CCc1cc(-c2ccc3c(c2)OCCO3)ccc1O 1857600177 XTVPFTJVBWXLSB-UHFFFAOYSA-N 268.312 3.559 30 1 CHEF Fc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1 1857579324 UUWGJQGTYROTGL-KGENOOAVSA-N 296.389 3.909 30 1 CHEF O=C1Nc2cccc(F)c2[C@@](C#CC2CC2)(C(F)(F)F)O1 6567298 PQKFTGAJMHDMRH-ZDUSSCGKSA-N 299.223 3.559 30 1 CHEF CC1=CC[C@@H]2[C@H](C=CC(=O)[C@@H]3C[C@H](C)[C@@H](O)[C@@H]3C1)C2(C)C 2356515250 HYQOIYSTKIXETG-DGPLXJDWSA-N 288.431 3.757 30 1 CHEF C=C1C2=Nc3ccccc3[C@@]23CCN2C[C@H]3C[C@H]1C2=CC 2356616074 RFJDTFHDUVLZOH-LPMFXHHGSA-N 276.383 3.826 30 1 CHEF N#Cc1cccc2nc(CCCCCCN=[N+]=[N-])[nH]c12 587260597 VMZFQPGETRBQAD-UHFFFAOYSA-N 268.324 3.848 30 1 CHEF Cc1c(-c2ccc(C#N)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587646664 GFRBWWLSJDWZOG-UHFFFAOYSA-N 277.283 3.923 30 1 CHEF CCC[C@@H](C)[C@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1 587387966 XTBPUHCZEUQKSK-PXAZEXFGSA-N 286.375 3.631 30 1 CHEF C/C(=N\OC(=O)c1ccccc1C)c1nc2ccccc2o1 1857641724 RKBPKQLCMRGZAE-XDHOZWIPSA-N 294.310 3.717 30 1 CHEF COc1cccc(/N=C2/C(Cl)=C(O)O[C@H]2OC(C)C)c1 104026005 QUKWRCZBTHQVAO-IZCBMXNHSA-N 297.738 3.515 30 1 CHEF C=C(CCC(=O)OC)[C@@H]1CC(C)(C)[C@H]1CCC(C)=O 2356713116 YYOBSKGBCIIJSK-KBPBESRZSA-N 266.381 3.527 30 1 CHEF CCCN(CCC)[C@H]1CCc2cccc(C#N)c2C1 13732361 LDGNEHVXBOCTNU-INIZCTEOSA-N 256.393 3.538 30 1 CHEF N#Cc1ccccc1O[C@@H](c1ccccc1)C1CCNCC1 13530819 YAKVBCWXSDUDMZ-IBGZPJMESA-N 292.382 3.678 30 1 CHEF CCC/C=C/C(=O)CCc1ccc(OC)c(OC)c1 14708424 PULFPMORKMWNLW-VOTSOKGWSA-N 262.349 3.562 30 1 CHEF biogenic,in-vitro CN(C)C[C@H]1CC/C(=C\c2ccc(Cl)c(Cl)c2)C1=O 17198794 GJVQAIAVRGBAEN-YTRUQHMWSA-N 298.213 3.918 30 1 CHEF C=CCOc1ccccc1[C@@H]1CC(=O)c2ccc(O)cc2O1 299837036 ODSLYNFHZBBVNK-SFHVURJKSA-N 296.322 3.664 30 1 CHEF C#CCC1(c2nc3cccc([N+](=O)[O-])c3[nH]2)CCCCC1 586879423 QLSXQAHUFLOZHM-UHFFFAOYSA-N 283.331 3.696 30 1 CHEF C#Cc1cccc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c1 586881572 YFZDWBRNIIRUHR-UHFFFAOYSA-N 288.137 3.913 30 1 CHEF O=C(/C=C/C(F)(F)F)c1coc2cc([N+](=O)[O-])ccc12 587280395 VWOYOIBKFJXLMK-ONEGZZNKSA-N 285.177 3.642 30 1 CHEF C/C=C/C1=CC(=O)C[C@H](c2ccc(OC)c(OC)c2)C1 36388289 NQMCYNKLPBRZTO-ISZGNANSSA-N 272.344 3.653 30 3 CHEF Cc1cc2cc([C@@](C)(C#N)c3ccccc3)ccc2[nH]c1=O 28102831 LYKNFOYGIIXQJH-IBGZPJMESA-N 288.350 3.666 30 1 CHEF CCCCCCC=CC#C[C@@H](O)CCCCCC(=O)O 2356506293 IHRRJGGTQOBZEY-MRXNPFEDSA-N 280.408 3.912 30 1 CHEF Cc1c(-c2ccc(O)cc2)cc(Cl)c(O)c1/C=N/O 71281973 JTHBNDGTKMUGLJ-FRKPEAEDSA-N 277.707 3.535 30 1 CHEF CCCCCCCCCCC[C@H]1OC(=O)[C@@H]2O[C@H]12 43967761 RVDIQXNCNKUGFL-MGPQQGTHSA-N 254.370 3.600 30 1 CHEF C=CC(C)(C)c1nc2cccc(Br)c2[nH]1 587954516 YKJGBYFLNKDNSS-UHFFFAOYSA-N 265.154 3.789 30 1 CHEF COc1ccc(Cl)cc1C#CCc1cc(C#N)ccc1F 587916803 VEQAHJGFAAPFJP-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF COc1ccc(Cl)cc1C#CCc1ncccc1C 587898295 IISDGLSFCCYHRP-UHFFFAOYSA-N 271.747 3.646 30 1 CHEF Cc1cc2c(cc1F)[C@H](C(C)(C)CCC#N)NCC2 962145553 MQOKAPDQMWAHLK-OAHLLOKOSA-N 260.356 3.651 30 1 CHEF CC1(C)CC2=NOC(=O)C2=C(c2cccc3ccccc23)O1 1772594268 ROVOSPGSOPCJKU-UHFFFAOYSA-N 293.322 3.663 30 1 CHEF CCN(CC)CC#CC[C@](O)(c1ccccc1)C1CCCC1 5027212 WZKKNXWGPHUZIE-FQEVSTJZSA-N 299.458 3.800 30 3 CHEF C=CC/N=C/c1sc2ccc(OCC)cc2c1O 6657171 QURVTODAYUIBOK-OQLLNIDSSA-N 261.346 3.611 30 1 CHEF C#CC1(NCc2coc(-c3ccc(F)cc3)n2)CCCCC1 72184917 XWHBYLUXGUVGLM-UHFFFAOYSA-N 298.361 3.906 30 1 CHEF C=CCc1cc(-c2ccc(OC)c(OC)c2)ccc1O 72114383 GYBTUDWHWRLIIY-UHFFFAOYSA-N 270.328 3.805 30 1 CHEF C=CC(C)(C)c1nc2cc(Br)c(F)cc2[nH]1 587954207 IMIUKSBKLNRLTJ-UHFFFAOYSA-N 283.144 3.928 30 1 CHEF CC(=O)/C(=C\C=C\c1ccccc1)C(=O)OC(C)(C)C 169323949 OFLURPCZFGJLPJ-XVNCSPBISA-N 272.344 3.557 30 1 CHEF C=CCc1ccc2c(c1O)C(=O)C[C@H](c1ccccc1O)O2 1857767368 SVZNPZNGVKFMPF-MRXNPFEDSA-N 296.322 3.533 30 1 CHEF N#Cc1ccc(N2[C@H]3CC[C@@H]2C[C@@]2(CO2)C3)c2ccccc12 103233208 JAFHNWRKQAWNCQ-QWHZDKJVSA-N 290.366 3.612 30 1 CHEF C=CCN1CCC[C@]2(c3cccc(OC)c3)CC[C@@H]1C2 101793498 HMGNOXAALIBRPX-AEFFLSMTSA-N 271.404 3.767 30 1 CHEF CCCC1=C2CC[C@@]3(C)[C@H](O)CC[C@@H]3[C@@H]2CCC1=O 29481498 CKAXFBMBMCBWSW-ODVANORSSA-N 262.393 3.633 30 1 CHEF COc1ccc2c(N/N=C\c3ccccc3)ccnc2c1 64600048 FDYJTSIXUHRWSX-UNOMPAQXSA-N 277.327 3.689 30 1 CHEF O=C(C/C=N/OCc1ccccc1)c1ccc(F)cc1 136995493 JRGOHLYYDXZHHW-WOJGMQOQSA-N 271.291 3.601 30 1 CHEF C[C@]12CCCCC1=CC(=O)[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 253700239 JSCPJFKOQRKNTI-WGWJWQQSSA-N 288.431 3.879 30 1 CHEF CSc1sc(C#N)c2c1-c1sncc1CC2 584648941 UXLMSZCUDFXGFP-UHFFFAOYSA-N 264.400 3.564 30 1 CHEF C=CC(C)(C)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587954203 IJFPEOSSUNWDFL-UHFFFAOYSA-N 256.683 3.958 30 1 CHEF Cc1ccc2/c(=N\N=C/c3cccc(F)c3)cc(C)[nH]c2c1 64298245 IBKYPQFKRWCZBR-JAIQZWGSSA-N 293.345 3.859 30 1 CHEF C=C(C)[C@H](O)CCC(C)=CCCC(C)=CC(=O)OC 2356635222 XCDIUVKHQADBDV-OAHLLOKOSA-N 266.381 3.549 30 1 CHEF COc1cccc(/C=N/c2ccc3c(C)cc(=O)oc3c2)c1 45286773 UZICSJAXGIJKIV-YBFXNURJSA-N 293.322 3.861 30 1 CHEF N#Cc1ccc2nc(-c3cc(S)ccc3F)[nH]c2c1 587142911 QLOCCSXCMVAIEK-UHFFFAOYSA-N 269.304 3.529 30 1 CHEF C=C1CC[C@@H](OC(C)=O)[C@]2(C)Cc3occ(C)c3C[C@@H]12 15221627 RVODLNSWAHTRAO-USXIJHARSA-N 274.360 3.591 30 1 CHEF endogenous,in-man N#Cc1cnn(C(=O)CCCCCCc2ccccc2)c1 1857555169 DFXUIJNYKJNFTP-UHFFFAOYSA-N 281.359 3.588 30 1 CHEF N#Cc1ccc(-n2cnc3ccc(-c4ccncc4)cc32)cc1 1857772078 ACCFMFJSLVQRPM-UHFFFAOYSA-N 296.333 3.959 30 1 CHEF O=C1C(c2ccc(Cl)cc2Cl)=C(O)N2CCCC[C@H]12 103194150 CMNDCDMKAAAHFL-LLVKDONJSA-N 298.169 3.657 30 1 CHEF C=C[C@H](OC(=O)OCC)c1ccc(OC(=O)OCC)cc1 49073051 VYFQGAQHIXFXNQ-ZDUSSCGKSA-N 294.303 3.622 30 1 CHEF C[C@@]12C=CC(=O)C(O)=C1C=C[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 299805820 NMSKTPUZMBOAGF-XOBRJEKQSA-N 298.382 3.525 30 1 CHEF O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc[nH]1 653762365 JJXUWBKQGUEEIM-VMPITWQZSA-N 265.234 3.930 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cn(C)c2ncccc12 587911400 RPQUVEZEPYKPAJ-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF CCCc1cc(C(C)=O)ccc1OCCCCC#N 13650594 FMUVRTGEOQITNF-UHFFFAOYSA-N 259.349 3.914 30 1 CHEF CC=CC=CC#C[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@H]1C=O 2356391051 PIGMDZYQTJVNHP-MLHJIOFPSA-N 254.373 3.930 30 1 CHEF CC=CC=CC#CC=CC=CCCCCOC(C)=O 2356681456 VKYKSKXCKNSITK-UHFFFAOYSA-N 258.361 3.968 30 1 CHEF C=CCC=CCC=CC=CC(=O)CCCCC(=O)OC 2356802520 SILSHDVQCVXUPP-UHFFFAOYSA-N 276.376 3.924 30 1 CHEF CCCCCCCCOC(=O)c1cccc(O)c1O 43356635 GCRHUIVOXJXKHM-UHFFFAOYSA-N 266.337 3.615 30 1 CHEF Cc1ccc(N2C[C@@H](O)CSC2=Nc2ccccc2)cc1 263591169 IRCWLAMWDHOEGQ-MRXNPFEDSA-N 298.411 3.597 30 3 CHEF Cc1ccc(C(=O)/C=C/c2nc(O)c3ccccc3n2)cc1 1857541562 CADVUNZCOQMEAS-ZHACJKMWSA-N 290.322 3.540 30 1 CHEF C#CCN[C@@H]1CCc2c(OCc3cccc(F)c3)cccc21 1857752803 AFNPPZSINPKUHO-GOSISDBHSA-N 295.357 3.615 30 1 CHEF N#Cc1c(O)ccc2cc(-c3ccc(O)cc3)ccc12 13645017 QZUOTBJDFQFRGT-UHFFFAOYSA-N 261.280 3.790 30 1 CHEF CC(C)Cc1ccc([C@H](C)C(=O)N(O)C(C)C)cc1 26246746 TZMVWDIXBLQZAV-ZDUSSCGKSA-N 263.381 3.615 30 1 CHEF CC(C=Cc1ccccc1)=C1C(=O)C=CC[C@H]1CC(=O)O 2356638777 QDGKUOLRLQPBCX-HNNXBMFYSA-N 282.339 3.636 30 1 CHEF COc1cccc(/C=C2\CC[C@@H](CN3CCCCC3)C2=O)c1 36451540 QHRMNPBJNNYZML-MOKGIYGOSA-N 299.414 3.544 30 1 CHEF O=C1C=C(c2cccc(CO)c2)C[C@@H](c2ccc(F)cc2)C1 36389309 VSEMFCQCBJGEJD-MRXNPFEDSA-N 296.341 3.848 30 3 CHEF Fc1ccc(-c2csc(N/N=C/c3ccccn3)n2)cc1 210969622 RENLAHNZCUGILA-GIJQJNRQSA-N 298.346 3.790 30 1 CHEF CCCCCCCCNC(=O)CCCC[C@H]1CCC(=O)O1 44306385 UACZVTXRNSOKCS-HNNXBMFYSA-N 297.439 3.729 30 1 CHEF O=C1/C(=C/c2ccccc2)CCC[C@@H]1CN1CCCC1 40409397 JCICGBWYNRJVGE-HJUDDPQBSA-N 269.388 3.535 30 1 CHEF CCCCCCCCCCCCCC[C@@H]1N[C@H](CO)[C@@H]1O 43574777 VJAWFIMGECOXKZ-RCCFBDPRSA-N 299.499 3.771 30 1 CHEF O=C(/C=C/C=C/c1ccc(O)cc1)c1ccc(F)cc1 653786503 FGNGTKMSFWBLMN-ZPUQHVIOSA-N 268.287 3.984 30 1 CHEF O=C1c2ccccc2-c2cc(CS)nc3cccc1c23 587209961 YMLVHOGTPDADGN-UHFFFAOYSA-N 277.348 3.876 30 1 CHEF CC#CCCOC(=S)Nc1ccc(Br)cc1 957880319 ASEWCBKJTZNMDQ-UHFFFAOYSA-N 298.205 3.576 30 1 CHEF CCCCCCCCCCC=C[C@@H]1C(=O)O[C@H](C)[C@H]1O 2356504123 FNDFNTIMRAEYCT-OWCLPIDISA-N 282.424 3.996 30 1 CHEF Fc1ccc2c(N/N=C\c3ccccc3)ccnc2c1 48308796 WTNKWDNZZSWXTP-ODLFYWEKSA-N 265.291 3.820 30 1 CHEF CC1=C2C=C[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CCC1=O)[C@]1(CO1)C4 238739926 ZRWYJLKDVMFVOU-HWDJUHOGSA-N 284.399 3.817 30 1 CHEF CCc1ccc(N)cc1C#Cc1cc(Cl)ccc1OC 587901622 KZJNAVXFOABOEQ-UHFFFAOYSA-N 285.774 3.893 30 1 CHEF CC1(C)OC(/C=C/c2ccnc3ccccc23)=CC1=O 13854 IUUZQMDYKJNRIF-BQYQJAHWSA-N 265.312 3.510 30 1 CHEF CCCCCCCCCCCCO[C@H]1CN[C@H](CO)C1 1857615155 CWALPWATEWFJFN-DLBZAZTESA-N 285.472 3.647 30 1 CHEF CCCCCCCOc1ccc(CC[C@@](C)(N)CO)cc1 1545785 ITJCKQTXCLGXHE-GOSISDBHSA-N 293.451 3.678 30 1 CHEF CC(C)(O)C=Cc1[nH]c2ccccc2c1C[C@@H]1OC1(C)C 2356388866 VUPGYGJDPXEHAE-INIZCTEOSA-N 285.387 3.672 30 1 CHEF Cc1ccccc1/N=C1\C(Cl)=C(O)O[C@H]1OC(C)C 102678172 FWLHXNKRBGULKU-RGHBXIHOSA-N 281.739 3.815 30 1 CHEF C[C@]1(/C=C2/C=CCCCCC2)SC(=O)C=C1O 101684016 FJIIRCPFXKGJOU-FBUQCCIOSA-N 250.363 3.907 30 1 CHEF CC1=C(C=CC=CC(=O)O)[C@@H]2[C@H](C)C[C@@H](C)C[C@@H]2CC1=O 2356527795 NLOFDOOJCSGCEJ-LZDVPDMXSA-N 288.387 3.771 30 1 CHEF CCO[C@]12C[C@]34O[C@@H]3CC[C@@H](C)[C@]4(C)C=C1C(C)=CO2 2356600345 IRCHDBBZFPRAIU-ZUOZUFPHSA-N 276.376 3.557 30 1 CHEF CCC(CC)Nc1ccc(C#Cc2csc(C)n2)cn1 137258170 LKCZAKASFTUBTN-UHFFFAOYSA-N 285.416 3.847 30 1 CHEF Cc1cc(Cl)ccc1C#Cc1nc2ccccc2[nH]1 587067105 NTCZLOAZSPQSBL-UHFFFAOYSA-N 266.731 3.925 30 1 CHEF CC(=O)[C@@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 169333538 PSVGTAYPKIYITQ-MGHWNKPDSA-N 272.388 3.863 30 1 CHEF C=C(C)C1=CC[C@H](C)C[C@@H]1C1[C@@H](O)CC(C=CC)C[C@@H]1O 2356333374 QMIANVGIEQRZTM-KLJAZDTFSA-N 290.447 3.859 30 1 CHEF COc1ccc(C/N=C\c2c(O)[nH]c3ccccc23)cc1 102638390 FQMWFLQACHRCLT-WQRHYEAKSA-N 280.327 3.501 30 1 CHEF C=C(C)[C@@H]1CC[C@@H](C)[C@H](N(C)c2ncnc3[nH]ccc23)C1 66258541 RVXVIKRNUXPSPD-UMVBOHGHSA-N 284.407 3.775 30 1 CHEF COC(C)(CC[C@@H]1[C@@H]2CC(=C(C)C)C(=O)C[C@]21C)OC 2356455006 CTPMWRPBFHLHQU-YCPHGPKFSA-N 280.408 3.727 30 1 CHEF C#CC=CC[C@@H]1CC[C@H]2[C@H](CCC[C@@H]2CC=CC#C)N1 2356752223 SDLIYKTUOJRBTB-MANSERQUSA-N 267.416 3.682 30 1 CHEF C=C1[C@H]2CC[C@H]([C@]1(C)C1CCCCC1)[C@]2(O)OC 2356769385 COUMZKHLEVRUHP-LVQVYYBASA-N 250.382 3.504 30 1 CHEF Cc1ccnc(Nc2nc3ccc(C#N)cc3s2)c1 40915052 CYCLPBVVTIDULY-UHFFFAOYSA-N 266.329 3.615 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(n1)CCCN2 587913542 VSSCYKIWEHODFQ-UHFFFAOYSA-N 298.773 3.502 30 1 CHEF COc1ccc(C(=O)c2coc3cc(C#N)ccc23)c(F)c1 587278552 QDWVVJLTVQBQSC-UHFFFAOYSA-N 295.269 3.683 30 1 CHEF COc1ccc([C@H](/N=C2\CCCCCN2)C2CC2)cc1 169328077 PDZVTJCJOSPWFA-QGZVFWFLSA-N 272.392 3.708 30 1 CHEF OCC=CC=CC#CCC=CCCCCCCCCO 2356661147 YZQVZNIBOPZYDK-UHFFFAOYSA-N 276.420 3.764 30 1 CHEF CCC[C@@]12CCC(=O)C(CC)=C1c1ccc3n[nH]nc3c1C2 34051732 FYSNGJQYQMVVDQ-SFHVURJKSA-N 295.386 3.827 30 1 CHEF C[C@H]1CC(=O)C=C(Nc2cccc(Br)c2)C1 40980002 ZMXDWRSDXWUWMK-SECBINFHSA-N 280.165 3.744 30 1 CHEF O=C(/C=C/c1ccnc2ccccc12)c1cccnc1 141243908 LJRSNEQVZFBZSK-BQYQJAHWSA-N 260.296 3.526 30 1 CHEF C#Cc1cccc(-c2nc3cc(C)cc(F)c3[nH]2)c1 586879142 FBCKSEKGSDXPKF-UHFFFAOYSA-N 250.276 3.659 30 1 CHEF COc1cccc2c1O/C(=C\c1ccc(F)cc1F)C2=O 169334648 KZUYYZZOHRSCMI-AUWJEWJLSA-N 288.249 3.590 30 1 CHEF N#Cc1cccc(-c2cnnc(-c3ccc(F)c(F)c3)c2)c1 13673515 BKJDICAMUYQJHV-UHFFFAOYSA-N 293.276 3.960 30 1 CHEF C=CCCC[C@@H](C=CC=CC#CC#CC=CC)OC(C)=O 2356398729 AUCQLHVZMCVJAG-IBGZPJMESA-N 282.383 3.970 30 1 CHEF CC(=O)[C@@H]1[C@H]2[C@@H](C=C(C)[C@@H]1[C@]1(C)O[C@@H]1C)CCC[C@H]2C 2356625906 FFYQDBBQFAYIDR-QSXYKWIJSA-N 276.420 3.998 30 1 CHEF O=C1C=CC(=Nc2ccc3c(c2)Cc2cc(F)ccc2-3)O1 254042030 AEVNPJMQKUHUIY-UHFFFAOYSA-N 279.270 3.540 30 3 CHEF C[C@H]1C/C(=C/c2ccncc2)C(=O)/C(=C/c2ccncc2)C1 263592138 VUTXFBWRJVXOIR-KZMPDLLWSA-N 290.366 3.943 30 3 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NCCN2 587908876 KOLBTZADVIFVLO-UHFFFAOYSA-N 298.773 3.586 30 1 CHEF C=CC[C@@](C)(N)c1nc2ccc(C(C)(C)C)cc2[nH]1 587257658 IWYYYWCCZPWBCH-MRXNPFEDSA-N 257.381 3.610 30 1 CHEF COc1ccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2c1 587067254 PXSLGMUCKHUUDY-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF CCON/C=N/c1cc(Cl)c(OCC)c(Cl)c1 5862998 KXIGOAPFQUDSBR-UHFFFAOYSA-N 277.151 3.593 30 1 CHEF CCCCCCCC[C@@H]1C[C@@H](O)C[C@]2(CCCCN2)O1 2356326127 UJXYVTVRPSEWJA-ZACQAIPSSA-N 283.456 3.747 30 1 CHEF C=C1CCC=C(COC(C)=O)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CC 2356331226 GWGZWWJGPJAMCO-JFIYKMOQSA-N 290.403 3.838 30 1 CHEF C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)CCC[C@]57[C@H]2C[C@@H]1C[C@@H]3[C@H]7N4C6 2356347737 LXRYNQDTYNAGIM-GQJCYDQCSA-N 281.443 3.852 30 1 CHEF C[C@]12CC[C@H]3C[C@H](CCO)CC[C@H]3[C@@H]1CC[C@@H]2C#N 27313985 TYPZAXRTOQNDAJ-SJRVDFGRSA-N 261.409 3.751 30 1 CHEF O=C(NO)c1cc2cc(CNc3ccccc3)ccc2s1 28900042 NXBBDFAKVFOSKT-UHFFFAOYSA-N 298.367 3.632 30 1 CHEF C=C[C@]1(C)C=C2CC[C@@H]3[C@H](CO)CC(=O)C[C@@]3(C)[C@@H]2CC1 2356609642 IHPHTXNABFCIOO-SXXASDTRSA-N 288.431 3.903 30 1 CHEF N#Cc1cc(C(=O)c2cc3ccccc3o2)n2ccccc12 73196950 GVBBXFZXJFRRIO-UHFFFAOYSA-N 286.290 3.788 30 1 CHEF CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OC1CCCCC1 84653802 GAZDUQCHDXYRRT-FMXQPZMBSA-N 290.403 3.980 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)=O)c(N)c1 587903919 VGPVSIMYWGJVCX-UHFFFAOYSA-N 299.757 3.533 30 1 CHEF N#Cc1cccc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c12 587152093 JUZHRMCVUNEZIT-NEPJUHHUSA-N 295.292 3.984 30 1 CHEF CCc1ccc(O)c(/N=C/c2cccc(C)c2O)c1 13130581 CCXFQMZSQXHYKQ-LICLKQGHSA-N 255.317 3.719 30 1 CHEF Cc1ccc([C@H]2CC3=C(O2)C(=O)c2ccccc2C3=O)cc1 169326671 CUTIAJIAWIRGSU-MRXNPFEDSA-N 290.318 3.790 30 1 CHEF CC(C)n1c(=O)[nH]c2ccc(-c3cc(F)cc(C#N)c3)cc21 28469750 LFAOOQVRQNFIDF-UHFFFAOYSA-N 295.317 3.588 30 1 CHEF CN1CCC/C1=N\C(=O)Nc1c(Cl)cccc1Cl 33956575 QEAOQDDOOFMMAH-XNTDXEJSSA-N 286.162 3.649 30 1 CHEF Cc1ccc2ccc(-c3ccc(O)c(C#N)c3)cc2n1 49089063 LUNGUUZUIGBWQL-UHFFFAOYSA-N 260.296 3.788 30 1 CHEF CSc1ncccc1C(=O)c1coc2cc(C#N)ccc12 587278862 AELGUFOQTUNRBC-UHFFFAOYSA-N 294.335 3.652 30 1 CHEF C=C[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587816036 SOUKKJOBTBCJKU-ISVAXAHUSA-N 284.172 3.524 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCO2 587909364 UONNKWJJKNCUKI-UHFFFAOYSA-N 284.742 3.683 30 1 CHEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](C#N)C2=O 13672597 JAXVIQXWTUSFHR-FZWVUDROSA-N 295.382 3.567 30 1 CHEF CC#CCOCC/C=C1/c2ccccc2[C@@H](OC)[C@@H]1C 7992075 WIKBRMUYFUUQKZ-NXHOZURCSA-N 270.372 3.837 30 1 CHEF C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(=O)C=C4 118933366 OREGBAPRUJZORO-CBZIJGRNSA-N 270.372 3.617 30 1 CHEF Cc1ccc(C(=O)/C=C/C(=O)Nc2ccccc2)cc1C 95589048 XSNSHHOUSPIDIT-ZHACJKMWSA-N 279.339 3.681 30 1 CHEF C=CCC[C@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446470 XEPHIMHSPGFBFU-RDTXWAMCSA-N 284.355 3.558 30 1 CHEF C=CC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587526869 XFDDYQDVRIZKIL-QGZVFWFLSA-N 256.345 3.865 30 1 CHEF C[C@H]1N=C(c2ccccc2)c2cc(C#N)ccc2NC1=S 1857639865 PLEOQRCWFLYDKO-LLVKDONJSA-N 291.379 3.537 30 1 CHEF CC(C)=CCC1=C(N=[N+]=[N-])C(=O)c2ccccc2C1=O 84596095 DQIINPIMWSEARL-UHFFFAOYSA-N 267.288 3.986 30 1 CHEF C=C1[C@H]2C[C@H]2[C@@]2(C)Cc3occ(C)c3[C@H](OC(C)=O)[C@@H]12 238764095 ICLTVELXFUIGLS-YUNRHHNCSA-N 272.344 3.577 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2cc[nH]c2n1 587913374 RJZIWFNGQJHFAE-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF O=C1/C(=C/c2ccccc2Cl)Oc2ccc(O)cc21 53312654 UUFVWRBWXZJHGN-AUWJEWJLSA-N 272.687 3.662 30 1 CHEF C[C@H]1[C@H](/N=C/c2cccc(O)c2)C[C@@H]2C[C@H]1C2(C)C 66077784 QVLDVYLHKPHWAU-FBHOHFDISA-N 257.377 3.882 30 1 CHEF CCCCCCC=CCCC=CC[C@@H](O)[C@@H](C)N 2356794595 HZSCAIKPGSXTOF-HZPDHXFCSA-N 253.430 3.948 30 1 CHEF O=C1C=C2c3ccc(O)cc3C[C@]2(Cc2ccccc2)CC1 34799651 FLKSTEUOWNNODQ-HXUWFJFHSA-N 290.362 3.924 30 1 CHEF C[C@@]1(/C=C2/C=C/CCCCC2)SC(=O)C=C1O 40915834 FJIIRCPFXKGJOU-DRHYPLFMSA-N 250.363 3.907 30 1 CHEF Cc1cc(Cl)cc2nc(C#Cc3ccccc3)[nH]c12 587953593 MXYDRQLKTUMGBL-UHFFFAOYSA-N 266.731 3.925 30 1 CHEF CCCCCCCCCC[C@H]1N[C@@H](C(=O)O)CS1 3129238 LUMXFYRGPARGCA-OLZOCXBDSA-N 273.442 3.633 30 1 CHEF CC(C)=CCC[C@@]1(C)C/C(=N/O)c2ccc(O)cc2O1 27546576 LKSUZHORLKBMJC-GDGUIRGDSA-N 275.348 3.858 30 1 CHEF C[C@@]12CCC(=O)C=C1CCC[C@@H]2[C@@H](O)c1ccccc1 28389459 NUZXUYJMSDKMTH-FGTMMUONSA-N 270.372 3.816 30 1 CHEF CCCCCCCCOc1cccc(O)c1C(=O)O 43328001 GUTZZGLHYZZGTE-UHFFFAOYSA-N 266.337 3.830 30 1 CHEF COc1ccc(C#Cc2cc(Cl)ccc2OC)s1 587920525 HAYOIXYEONQTCZ-UHFFFAOYSA-N 278.760 3.819 30 1 CHEF C(#Cc1nc2ccc3c(c2[nH]1)CCCC3)c1ccccc1 587952928 BXLPLOYZDOMXKU-UHFFFAOYSA-N 272.351 3.842 30 1 CHEF O=C([C@@H]1O[C@@H]1c1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2 5540291 QVCRRWLRMOGIHT-WNASQKBVSA-N 298.382 3.618 30 1 CHEF N#Cc1ccsc1NC(=O)/C=C/c1cccc(Cl)c1 7796908 CPSOGTZOWIIMSE-SNAWJCMRSA-N 288.759 3.925 30 1 CHEF O=C(/C=C/c1ccncc1)c1ccc(C(F)(F)F)cc1 13602140 SRXMABSEHZZUHS-LZCJLJQNSA-N 277.245 3.997 30 1 CHEF CC[C@H](C)[C@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1 103173902 HCBPKHMSUYDAJU-MJVIPROJSA-N 278.783 3.703 30 1 CHEF CCn1c(-c2ccc(N)cc2)c(C#N)c2ccc(OC)cc21 35905543 LZMAQAOQKOBPGN-UHFFFAOYSA-N 291.354 3.791 30 1 CHEF CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/[C@H]1CCCC[N+]1(C)C 40818281 ZFBUPRHEKVULEQ-UORDGQORSA-N 276.444 3.567 30 1 CHEF Cc1cc2ccc3c(c2cc1O)C=C(O)C(=O)C3(C)C 95556437 RCRMDJPRYXRQQD-UHFFFAOYSA-N 268.312 3.613 30 1 CHEF CCc1cc(C(C)=O)c(O)cc1OCc1ccc(C#N)cc1 13650608 XGBATRWRBCNEBP-UHFFFAOYSA-N 295.338 3.608 30 1 CHEF O=C1C(=O)c2ccccc2C(O)=C1SC1CCCCC1 100862205 JBEXWYFFLNAQBC-UHFFFAOYSA-N 288.368 3.745 30 1 CHEF C=CCc1ccc(O[C@H](C)[C@@H](O)c2ccc(OC)cc2)cc1 2356519026 KPWABUXCSVLBQY-AUUYWEPGSA-N 298.382 3.925 30 1 CHEF CCO[C@]12C[C@]34O[C@@H]3CC[C@@H](C)[C@@]4(C)C=C1C(C)=CO2 2356600342 IRCHDBBZFPRAIU-MNLARUNXSA-N 276.376 3.557 30 1 CHEF CCC(CC)[C@@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1 587387247 OZOGMMOCKOERQX-QGZVFWFLSA-N 286.375 3.631 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2nc(C)cn12 587912126 BEHKWXLPYNMMNP-UHFFFAOYSA-N 296.757 3.705 30 1 CHEF N#Cc1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1 587781033 OOMFVSIYDDRZGG-QPJJXVBHSA-N 289.338 3.665 30 1 CHEF C=CC[C@]1(C)CCCC[C@]1(O)C[S@@](=O)c1ccccc1 5886806 MNHNOMPUSCDZMJ-UWVAXJGDSA-N 292.444 3.682 30 1 CHEF CCCCC/C=C/C(=O)CCc1ccc(O)c(CO)c1 204502947 LAFOSFOIJHFATH-VOTSOKGWSA-N 276.376 3.523 30 1 CHEF C=CC[C@]1(C)C[C@]2(C)C[C@@H](Cc3ccccc32)N1C 29477301 SXRFGJMBHBYIEE-BPQIPLTHSA-N 255.405 3.929 30 1 CHEF CCSC1=C(c2ccc(O)cc2)C(=O)c2cc(O)ccc21 28473870 YLPDFBMVGAQVIZ-UHFFFAOYSA-N 298.363 3.916 30 1 CHEF Fc1ccc2[nH]cc/c(=N/N=C\C=C/c3ccccc3)c2c1 64573976 CHAWNDCQNVLMIL-KMZSXLKDSA-N 291.329 3.907 30 1 CHEF Cc1cccc2ccc(/C=C/C(=O)c3ccncc3)nc12 141242714 ZWVCUPNQTHQZGA-BQYQJAHWSA-N 274.323 3.834 30 1 CHEF C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)C=C[C@]43C)[C@@H]1CCC2=O 253793284 WJIQCDPCDVWDDE-ZHQIBRBESA-N 286.415 3.943 30 1 CHEF N#Cc1c(-c2cc(Cl)ccn2)[nH]c2cc(F)ccc12 587632858 KSZWZUHCHXFDKR-UHFFFAOYSA-N 271.682 3.894 30 1 CHEF C=C(C)CO[C@@H]1Cc2c1nc1cccc3c1c2CC3 587212480 AGYVXNFYKGBZMO-OAHLLOKOSA-N 251.329 3.523 30 1 CHEF CC(C)COC(=O)c1cccc2c1-c1ccccc1/C2=N\O 13118518 UQSNPQSSKHESRC-HTXNQAPBSA-N 295.338 3.706 30 3 CHEF C=C1c2[nH]c3ccc(OC)cc3c2CN2CC[C@H]1/C(=C\C)C2 13371386 ZYPNUZSUCACZSR-WGOVJSDKSA-N 294.398 3.972 30 1 CHEF O=C(/C=C\c1ccccc1)C[C@@H](O)CCc1ccccc1 15121936 OUAINJWTDRNZIJ-QXFGJRORSA-N 280.367 3.653 30 1 CHEF N#Cc1ccc(CCC(=O)/C=C/CCc2cccnc2)cc1 71333950 KNWVGVWOQWJHSP-QHHAFSJGSA-N 290.366 3.644 30 1 CHEF O=CCCCCCC[C@H](O)CCCCCCCC(=O)O 34961733 ZEOCBNZYNJLVHK-OAHLLOKOSA-N 286.412 3.702 30 1 CHEF C=CC[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813228 NJZTXVGJRUFHEM-LKFCYVNXSA-N 298.199 3.914 30 1 CHEF COc1ccc(Cl)cc1C#CCc1ccc(Cl)nc1 587898641 NZZKUEGNWAWQMD-UHFFFAOYSA-N 292.165 3.991 30 1 CHEF CC1=C(O)[C@](C)(C/C=C/c2ccccc2)SC1=O 13678496 OWQQXCKJMXANBM-PPYMECGQSA-N 260.358 3.954 30 1 CHEF CC(C)(C)c1ccc(C#N)cc1NC(=O)Nc1ccncc1 13745580 RPUCYHQKRSYDGO-UHFFFAOYSA-N 294.358 3.895 30 1 CHEF C=C1c2[nH]c3ccc(O)cc3c2CN2CC[C@@H]1/C(=C\C)C2 14854760 VORNESSVFNDJLT-DXCZGNEWSA-N 280.371 3.669 30 1 CHEF C[C@]12CC[C@@H]3[C@H](CC[C@@H]4[C@@H]5O[C@H]5CC[C@@]43C)[C@H]1CCC2=O 1857742218 ALHYGULCJHAJFX-HLYVMPDASA-N 288.431 3.976 30 1 CHEF CC(C)[C@@H]1/C(=N/O)C[C@@H](c2ccco2)N[C@@H]1c1ccco1 103278704 NDKVMQZWCKPDQP-LSAPXJHISA-N 288.347 3.751 30 1 CHEF COc1ccc(C#Cc2ccccc2)c(CCCN(C)C)c1 27723090 YVHLUSUIECTITC-UHFFFAOYSA-N 293.410 3.589 30 1 CHEF CC(C=Cc1ccccc1)=C1C(=O)C=CC[C@@H]1CC(=O)O 2356638778 QDGKUOLRLQPBCX-OAHLLOKOSA-N 282.339 3.636 30 1 CHEF CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OCCCCC 84654980 WSVHRCZPVFETHS-RUCLMCIISA-N 278.392 3.838 30 1 CHEF Cc1ccnc2[nH]c(-c3cccc([C@H](C)C#N)c3)nc12 587187846 LWNKSRMZDYLNPZ-LLVKDONJSA-N 262.316 3.560 30 1 CHEF C[C@H](Oc1ccc(F)c(F)c1)c1nc2cccc(C#N)c2[nH]1 587148945 FCAJJEBEOFKINJ-VIFPVBQESA-N 299.280 3.853 30 1 CHEF Cc1ccc(O)c(/N=C/CC(=O)c2ccc(F)cc2)c1 169691605 HHTCVAHRHSQZKW-GIJQJNRQSA-N 271.291 3.815 30 1 CHEF C=CC=CCCCCCCCC#CC#CCOCC(=O)O 2356407617 GIQUYWSMLFXUGV-UHFFFAOYSA-N 288.387 3.567 30 1 CHEF COc1ccc(/C=C/C=C/C(=O)c2ccco2)cc1 653803816 ZHZZIEOGYBYRLD-BUSIMMOISA-N 254.285 3.741 30 1 CHEF N#Cc1ccc2c(C(=O)[C@H]3C[C@H]4CC[C@H]3C4)coc2c1 587278268 LYKJMLFYYUXUMW-JKOKRWQUSA-N 265.312 3.923 30 1 CHEF O=C1SC(c2ccccc2)=C/C1=C\N1CCCCC1 5067978 OSXGYYAJBRUXAH-WYMLVPIESA-N 271.385 3.671 30 3 CHEF CCCCCC/C=C/C#C[C@@H](O)CCCCCC(=O)O 164798798 IHRRJGGTQOBZEY-KXPUMZMLSA-N 280.408 3.912 30 1 CHEF C=C(CCCOC(C)=O)[C@H]1CC(C)(C)[C@H]1CCC(C)=O 2356451067 SEVDEWFDYJQPGB-CVEARBPZSA-N 280.408 3.917 30 1 CHEF C=C1C(=O)C[C@H]2[C@H]3[C@@H]1[C@]2(CC(C)=O)CCCC3(C)C 238784361 IUVDAGINWLFFFJ-GUSZCTEKSA-N 260.377 3.553 30 1 CHEF Cc1ccc([C@H](C)[C@H](O)c2nc3cccc(C#N)c3[nH]2)cc1 586893572 VTHIFYZQGHTPPC-SJCJKPOMSA-N 291.354 3.580 30 1 CHEF CC1C/C(=C/c2cccn2C)C(=O)/C(=C/c2cccn2C)C1 4826131 OSWJIKQLNKDUSD-RHDGPOJRSA-N 294.398 3.830 30 1 CHEF CCCCC(=O)/C=C/n1c2c(oc1=S)CCCC2 72102673 DASYDQJHZFKUKZ-MDZDMXLPSA-N 265.378 3.919 30 1 CHEF CCCCC(=O)/C=C(O)\C=C/c1ccc(O)c(OC)c1 238788349 AHGBVROITISPQP-ZJHFMPGASA-N 276.332 3.615 30 1 CHEF Cc1ccc(F)c(C(=O)c2coc3cc(C#N)ccc23)c1 587277898 HFHOTTARXWWMGR-UHFFFAOYSA-N 279.270 3.983 30 1 CHEF COc1cccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c12 587067352 VZDCLBXYCFOVAI-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF C[C@@]12C[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@H]4[C@@H]3C[C@H]1CC[C@]21CO1 1772578496 SNQUVMKPORCQAB-MXHGJZDWSA-N 290.447 3.769 30 1 CHEF C#CCN(C)Cc1ccc(-c2ccc(F)cc2)cc1 1138683583 UMAULUSJIGOJJQ-UHFFFAOYSA-N 253.320 3.558 30 1 CHEF O=C(C=CC=Cc1ccc(O)cc1)C=Cc1ccc(O)cc1 2356524812 PALMCMYYFAHUGA-UHFFFAOYSA-N 292.334 3.950 30 1 CHEF C=C1CN2[C@H]3CC[C@@H]2[C@H]1[C@@H](c1ccc(Cl)cc1)C3 195167537 SFVKEKBNXMUWFU-ZJIFWQFVSA-N 259.780 3.846 30 1 CHEF C[C@@H](C#N)[C@@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587504386 JIMISLGLELPPKX-HXPMCKFVSA-N 295.382 3.839 30 1 CHEF CNc1cc(Cl)ccc1-c1nc2cccc(C#N)c2[nH]1 587066672 QQHJRXCSXMJUIS-UHFFFAOYSA-N 282.734 3.797 30 1 CHEF N#Cc1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1 587781032 OOMFVSIYDDRZGG-DAXSKMNVSA-N 289.338 3.665 30 1 CHEF CC[C@@H]1OCCC[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 586911864 MSPHFULKNJZQLL-MFKMUULPSA-N 289.766 3.761 30 1 CHEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)N)[C@@H]2CC[C@]1(O)C3 1772620047 YGEPULZXCZDQQX-UIWVKPTASA-N 289.463 3.782 30 1 CHEF CCCCCCCN[C@H](CCC1CCCC1)C(=O)O 1911574981 LBFYXRDDAQFSHU-OAHLLOKOSA-N 269.429 3.970 30 1 CHEF O=CCCCCC[C@H](O)CCCCCCCCC(=O)O 34961738 VGISDMZERQFDDQ-OAHLLOKOSA-N 286.412 3.702 30 1 CHEF N#C[C@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587508655 WTAGAETWSZWYQW-FZKQIMNGSA-N 281.355 3.593 30 1 CHEF Cc1ccc(-c2nc3cc(F)c(F)cc3[nH]2)cc1C#N 587187603 HGIODWVMUBHRSX-UHFFFAOYSA-N 269.254 3.688 30 1 CHEF C/C(=C/N(O)Cc1ccccc1)C(=O)c1ccc(F)cc1 26019959 MKBVIXHKCZWPPB-QBFSEMIESA-N 285.318 3.804 30 1 CHEF N#Cc1ccc2[nH]nc(-c3cc4ccccc4[nH]3)c2c1 64560818 FSEYEAUULJDOMS-UHFFFAOYSA-N 258.284 3.583 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(F)c1F 587915382 NAYHCRVEXIUPTI-UHFFFAOYSA-N 293.700 3.609 30 1 CHEF N#Cc1ccc(C(=O)Nc2cc3ccccc3cc2O)cc1 1857587853 ZCWZARGMUPKCDK-UHFFFAOYSA-N 288.306 3.669 30 1 CHEF C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)cc1 103181144 JXOKMANZTQHBGF-MFKMUULPSA-N 278.783 3.703 30 1 CHEF Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1 101966838 BNATYEFQCUHVCT-GZTJUZNOSA-N 264.284 3.798 30 1 CHEF C=C[C@H](CC(=O)c1ccc(O)cc1)c1cccc(OC)c1 84757244 GYSWAVHDDVDSFB-CYBMUJFWSA-N 282.339 3.943 30 1 CHEF N#CC[C@@]1(C2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587502861 FSVGJEWLTLQQMS-IBGZPJMESA-N 295.382 3.983 30 1 CHEF CC(=O)O[C@@H]1C#CCCCCC#C/C1=C\c1ccccc1 27877529 RZZFFFWZPPBCTP-LRXXLLMYSA-N 278.351 3.583 30 1 CHEF CC[C@@]12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2 3345 BCIVLSCOJWTHHI-KRWDZBQOSA-N 266.344 3.652 30 1 CHEF C=CCCC[C@H]1SC2=C(CC)CCCN2C1=O 1863617 BZFHOHLKZCGDSY-GFCCVEGCSA-N 251.395 3.702 30 1 CHEF C/C1=C\CC(C)(C)/C=C/C(=O)[C@H](C)[C@H](N(C)C)CC1 64490679 FEZLUHCBKQLEIP-HLAZLLISSA-N 263.425 3.834 30 1 CHEF CN(C(=O)Nc1ccc2c(C#N)c[nH]c2c1)c1ccccc1 40563830 QBNNBKXETLRTHU-UHFFFAOYSA-N 290.326 3.708 30 1 CHEF in-vivo CCCCCCCCC[C@@]1(CO)CC[C@@H](C)C(=O)O1 44419202 OEXPVULGTKWKEH-ZBFHGGJFSA-N 270.413 3.831 30 1 CHEF C=C1OC(=O)/C(=C\CCCCCCCCCC)[C@H]1O 140763482 YGFBEYXVYDNDKK-ZSMUJPCHSA-N 266.381 3.875 30 1 CHEF O[C@]12CC/C(=N/OCc3ccccc3)C[C@@H]1c1ccccc12 5847669 UGPULUQOSJVXPK-XKUXXELXSA-N 293.366 3.728 30 1 CHEF C(#Cc1cc(-c2nc3cnccc3[nH]2)co1)c1ccccc1 586901870 PVXKCQOCBKZISQ-UHFFFAOYSA-N 285.306 3.618 30 1 CHEF N#Cc1cc(-c2nc3ccc4c(c3[nH]2)CCCC4)ccc1N 587249085 ILSZBUVMVZTARO-UHFFFAOYSA-N 288.354 3.563 30 1 CHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(Cl)nc2[nH]1 587190606 KKCUIZJENBGOLW-SECBINFHSA-N 298.733 3.623 30 1 CHEF CCCCCCCCc1cc2c(O)nc(O)nc2nc1C 587560720 DTWZLZBATBJKIT-UHFFFAOYSA-N 289.379 3.647 30 1 CHEF CCN(C)[C@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1 34148531 GYVAIYJHJYPNDJ-KBPBESRZSA-N 267.376 3.627 30 1 CHEF CCCc1nc2ccc(/N=C(\O)Cc3ccccc3)cn2n1 74387274 ZHWWDMBCXKQTMK-UHFFFAOYSA-N 294.358 3.513 30 1 CHEF CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)Oc1ccccc1 84654983 MRXSJEOFEFBOAB-FMXQPZMBSA-N 284.355 3.710 30 1 CHEF COc1cccc2nc(C#Cc3ccccc3)ccc12 95592779 JKTIXUXRNOXCFC-UHFFFAOYSA-N 259.308 3.643 30 1 CHEF C=C(C[C@@H](c1ccccc1)[C@H](O)c1ccccc1)C(=O)OC 473106301 WDXBPJSWYAEPQW-ZWKOTPCHSA-N 296.366 3.623 30 1 CHEF N#Cc1cccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12 587959755 HLJIFSPINZRCNL-GJZGRUSLSA-N 273.339 3.781 30 1 CHEF COc1ccc(C#N)c(C#Cc2cc(Cl)ccc2OC)c1 587901902 ZCRGCRWADOVSPW-UHFFFAOYSA-N 297.741 3.629 30 1 CHEF Cn1cccc1-c1[nH]c2cc(Cl)c(F)cc2c1C#N 587632131 PPPUBMAWHDLIFN-UHFFFAOYSA-N 273.698 3.838 30 1 CHEF C#CCN1CCC(/C=C\c2ccc(C3CC3)cc2)CC1 1857607037 ZXUYGLWTOBEVCF-ARJAWSKDSA-N 265.400 3.922 30 1 CHEF C=C[C@@H]1[C@H]2CCN[C@H]1c1c([nH]c3ccccc13)C2=C 2356400500 ARWDJLNVUXSVGU-BWACUDIHSA-N 250.345 3.648 30 1 CHEF C=C1CCC=C(COC(C)=O)C(=O)C[C@@H]2[C@H]1C[C@@]2(C)CC 2356331228 GWGZWWJGPJAMCO-LZLYRXPVSA-N 290.403 3.838 30 1 CHEF CCC[C@H](C)[C@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1 587387967 XTBPUHCZEUQKSK-SJCJKPOMSA-N 286.375 3.631 30 1 CHEF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@@H]1C#N)CC2=O 587468102 HUZLHMAAOCMDBT-XIKOKIGWSA-N 299.370 3.762 30 1 CHEF Cc1cc(C#N)c(Nc2ccc(F)cc2[N+](=O)[O-])s1 6002326 XGXFQXXKRNLQNT-UHFFFAOYSA-N 277.280 3.719 30 1 CHEF CCCCCCCCCCC=C(C(=O)OC)[C@@H](O)C(C)=O 2356390629 BEYWPGROMZUINL-INIZCTEOSA-N 298.423 3.567 30 1 CHEF CCCCCCC#CC#C[C@@H](O)CCCCCCC(=O)O 85885554 PAJZUMALTGAWTA-QGZVFWFLSA-N 292.419 3.750 30 1 CHEF C=CCN1C(=O)c2n[nH]c(C(C)C)c2[C@H]1c1ccc(C)cc1 199728889 MVGRVGDRZDIDJC-QGZVFWFLSA-N 295.386 3.573 30 3 CHEF N#Cc1ccc(C2=NO[C@H]3CCCC[C@H]23)c(C(F)(F)F)c1 95580592 ZPKULMGMEASWIO-AAEUAGOBSA-N 294.276 3.870 30 1 CHEF CN(C)c1cccc(C(=O)c2coc3cc(C#N)ccc23)c1 587279159 OPBMANVQKUIXRM-UHFFFAOYSA-N 290.322 3.601 30 1 CHEF CCC(CC)c1[nH]c2c(C(=O)O)cccc2c1C#N 587638718 UGBVWFAANVCPAQ-UHFFFAOYSA-N 256.305 3.641 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cn(C(C)C)nc1C 587909013 IDAFGOCIFMHSET-UHFFFAOYSA-N 288.778 3.834 30 1 CHEF Cc1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2cc1Cl 587188894 UTRCFDVPZWQUOT-UHFFFAOYSA-N 283.718 3.769 30 1 CHEF CCCCCCCCCCc1cnnn1CC(=O)OCC 1772619188 HHTUVUFEHHOIBF-UHFFFAOYSA-N 295.427 3.524 30 1 CHEF COc1ccc(C=C2N=C(c3ccccc3)SC2=O)cc1 1857580020 BTJLOCXSBQRAEH-UHFFFAOYSA-N 295.363 3.756 30 1 CHEF C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O 1857622511 UMDCOKNNLDEKJB-WXJALIKYSA-N 286.415 3.655 30 1 CHEF CC#CCOCC/C=C1/c2ccccc2[C@H](OC)[C@H]1C 7992076 WIKBRMUYFUUQKZ-KKPOOLQDSA-N 270.372 3.837 30 1 CHEF Cc1ccccc1/N=C1\C(Cl)=C(O)O[C@@H]1OC(C)C 102678175 FWLHXNKRBGULKU-AOHITCTBSA-N 281.739 3.815 30 1 CHEF CCCCCCC[C@@H]1C[C@@H](O)c2ccc(O)cc2O1 299829055 HNHYLHHKJJEGLU-UKRRQHHQSA-N 264.365 3.937 30 1 CHEF C=C(C)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818249 HAMBGUWLYAOCSP-ISVAXAHUSA-N 284.172 3.740 30 1 CHEF COc1ccc(CC(=O)c2coc3cc(C#N)ccc23)cc1 587279630 YLNKCGNBWOQSSE-UHFFFAOYSA-N 291.306 3.738 30 1 CHEF Cc1cccc2c1C/C(=C\c1cccc(C)c1C(=O)O)C2=O 17261086 WSPJNKXEQLJVNQ-NTEUORMPSA-N 292.334 3.824 30 1 CHEF O=C(/C=C/c1ccncc1)c1ccc2ccccc2c1O 1857568693 HYKFFIDIHKJHDA-VMPITWQZSA-N 275.307 3.837 30 1 CHEF C=C1[C@H](OC(C)=O)O[C@@H]2C=C(C)CCC=C(C)C=C(O)[C@@H]12 2356856824 SDRBZYKBCMBPBA-BRWVUGGUSA-N 290.359 3.575 30 1 CHEF C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1(C)CCC(=C)[C@]21C 38920205 WKSUCCVMYJRMFR-NXNVCVFFSA-N 258.361 3.797 30 1 CHEF C[C@@H]1CC(=O)C=C(Nc2ccc(Br)cc2)C1 45351819 DLDOUYWDWQHXFB-VIFPVBQESA-N 280.165 3.744 30 1 CHEF N#Cc1cc(Cl)c2[nH]c(-c3ccc(C#N)c(F)c3)nc2c1 587144255 KLJLTCVCRSYYLQ-UHFFFAOYSA-N 296.692 3.766 30 1 CHEF Brc1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587952839 ALQKSJGUFMFLMI-UHFFFAOYSA-N 297.155 3.725 30 1 CHEF C=CCCCC/C=C\C=C\C#CC#C/C=C/COC(C)=O 5663826 SSVVJPYTBYRAMR-RTPLAHBQSA-N 282.383 3.971 30 1 CHEF Fc1cc(F)cc(/C=N/Oc2cc(F)cc(F)c2)c1 13611138 HWPWKAIZGIXYAC-CNHKJKLMSA-N 269.197 3.656 30 1 CHEF N#Cc1cccc(Nc2ncc(-c3ccccc3)o2)c1 13611256 VZMXZHOJAGFSNF-UHFFFAOYSA-N 261.284 3.957 30 1 CHEF in-vivo N#C[C@H]1C(=N)Oc2cc(N)ccc2[C@@H]1c1ccccc1Cl 169690068 JPUNWYIYTYFHRI-DOMZBBRYSA-N 297.745 3.564 30 1 CHEF CC(C)/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O 1857656113 QNWTZLQFXARIBU-WUKNDPDISA-N 271.316 3.599 30 1 CHEF O=C(C=Cc1ccccc1)C[C@@H](O)CCc1ccccc1 2356472975 OUAINJWTDRNZIJ-IBGZPJMESA-N 280.367 3.653 30 1 CHEF C[C@@]12CCC[C@]3(C)[C@H](CC1)CC1=C(C(=O)O)[C@H](C=O)C[C@@]123 103525074 CNFQLFURYJIQOH-CEIJYURPSA-N 288.387 3.583 30 1 CHEF biogenic,in-vitro CCc1nnc(/N=C/c2cc(-c3ccccc3)oc2O)s1 103543012 NOEJOUCZHKWKNB-CXUHLZMHSA-N 299.355 3.817 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(N)cccc1Cl 587901601 KGQXNOSDOWGMIC-UHFFFAOYSA-N 292.165 3.984 30 1 CHEF C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 5530087 BFPYWIDHMRZLRN-LJDSDSDDSA-N 296.410 3.613 30 1 CHEF O=C1CCN(CC2CCCCC2)C=C1C(=O)c1ccccc1 61942754 IFBWGQHDXBDYCH-UHFFFAOYSA-N 297.398 3.608 30 3 CHEF CCCCCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 36338449 SHZWHEHUJBKFHZ-UROBUVALSA-N 295.423 3.868 30 1 CHEF C=C(C)/C=C\Oc1ccc(/C=C/COC(C)=O)cc1OC 144314650 AGOGNHHFRNXYEU-BTHQEHEQSA-N 288.343 3.740 30 1 CHEF C/C=C/C=C/C#C/C=C/C=C/CCCCOC(C)=O 238779383 VKYKSKXCKNSITK-ZRIKKMCISA-N 258.361 3.968 30 1 CHEF N#Cc1ncc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)s1 587021144 KBFILLUWDCVATB-UHFFFAOYSA-N 295.154 3.865 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ncccc1SC 587919154 HTQSUBFAOPCZMI-UHFFFAOYSA-N 289.787 3.865 30 1 CHEF CCCCCC#CC#CC[C@@H](O)CCCCCCC(=O)O 14494604 BEXXCDTWFLMRDJ-QGZVFWFLSA-N 292.419 3.750 30 1 CHEF CCCC1=C(C(=O)OC)[C@@H](c2ccccc2)[C@@H](C#N)C(C)=N1 169724053 FHFXNIMLPYTXJU-HOCLYGCPSA-N 296.370 3.612 30 1 CHEF CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/c1ccccn1 1857639439 SXZZPBMQCZOGNL-ZJIPSMTCSA-N 281.359 3.545 30 1 CHEF CON(/C=C\C(=O)c1ccc(F)cc1)Cc1ccccc1 100642378 UOZHGUVLIGGFAC-QXMHVHEDSA-N 285.318 3.586 30 1 CHEF O=C(/C=C(O)/C=C/c1ccc(O)cc1)c1ccccc1 103139808 KVOHGMSNUPHBQV-NJAVVXAXSA-N 266.296 3.730 30 1 CHEF CCCCCCCSCc1cc(=O)c(O)co1 64526721 ZRHZWPMLQKIVHQ-UHFFFAOYSA-N 256.367 3.549 30 1 CHEF in-vivo CC(/C=C/c1ccccc1)=N\OCC(=O)Nc1ccccc1 49785243 NQRGNFXWEHSTCH-PAIIRMBHSA-N 294.354 3.731 30 1 CHEF Fc1cc(Cl)cc2nc(C#Cc3ccccc3)[nH]c12 587952831 ABFHPZJZSVLOFG-UHFFFAOYSA-N 270.694 3.755 30 1 CHEF Cc1ccc2c(ccc3nc(C#Cc4ccccc4)[nH]c32)n1 587953474 KRFWUNZPANSDSI-UHFFFAOYSA-N 283.334 3.819 30 1 CHEF COc1cc(/C=C2\CC/C(=C\c3ccco3)C2=O)ccc1O 1772623577 HKPLPXDKAQNZKT-IJFRVEDASA-N 296.322 3.824 30 1 CHEF CC(=O)CC1=C(CC(C)(C)O)C(=O)[C@]2(C)CCC[C@]2(C)C1 2356434814 GDDHSNYWKRZZQI-MSOLQXFVSA-N 292.419 3.592 30 1 CHEF Cc1ccc(OC2=CC(=O)c3ccccc3C2=O)c(C)c1 29041082 UDKZRDDWEZHCGR-UHFFFAOYSA-N 278.307 3.645 30 1 CHEF C[C@]1(C2CCN(C(=O)O)CC2)O[C@H]1c1ccc(Cl)cc1 32227636 IREAJWZCQVLMOT-DZGCQCFKSA-N 295.766 3.560 30 1 CHEF COc1ccc2c(N/N=C/c3ccccc3F)ccnc2c1 45167552 IYOHVCYGVKHGKW-RGVLZGJSSA-N 295.317 3.829 30 1 CHEF C=C[C@H]1[C@@H]2NCC[C@H]1C(=C)c1[nH]c3ccccc3c12 238757462 ARWDJLNVUXSVGU-PEBVRCNWSA-N 250.345 3.648 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C#N)cc(C)c1N 587899773 IWMRDANWCCELTO-UHFFFAOYSA-N 296.757 3.511 30 1 CHEF C[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)s1 103180956 JNUIBNQPDGHESC-DTWKUNHWSA-N 284.812 3.765 30 1 CHEF C#CC=CC[C@@H]1CC[C@@H]2[C@@H](CC=CC#C)CCC[C@H]2N1 2356752226 SDLIYKTUOJRBTB-WJFTUGDTSA-N 267.416 3.682 30 1 CHEF C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2356772626 DKVSUQWCZQBWCP-BGJMDTOESA-N 282.383 3.639 30 1 CHEF CON=C1C[C@@H](c2ccccc2)N[C@@H](c2ccccc2)C1 73138042 RXTPGWQTVYWFGO-HDICACEKSA-N 280.371 3.855 30 1 CHEF C=CCc1cccc2nc([C@@H]3CCCO[C@H]3CC)[nH]c12 586911833 MJRGMKPZOJBPFX-HIFRSBDPSA-N 270.376 3.964 30 1 CHEF COc1ccc(Cl)cc1C#Cc1csnc1C 587920115 AIEOWTHVCRRBOY-UHFFFAOYSA-N 263.749 3.513 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2cnn(C)c12 587911939 YVPSYHINOPTIHY-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF O=C1CCCCC(=O)C1=CSc1ccccc1F 1857567896 CFCFMVUIMWINCP-UHFFFAOYSA-N 264.321 3.514 30 1 CHEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@H]12 2356414601 ZSISCNCQVRABBK-CYGHRXIMSA-N 290.403 3.671 30 1 CHEF C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1cccc(Cl)c1 103199084 WHXIEJRFPFJGKS-MFKMUULPSA-N 278.783 3.703 30 1 CHEF C=CC[C@@H]1CCCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446184 AJBGWNQAVCGSDL-ZXYWRSMDSA-N 298.382 3.948 30 1 CHEF N#Cc1ccc2c(C(=O)[C@@H]3COc4ccccc43)coc2c1 587278528 PUPZTNHHKMTQNU-CQSZACIVSA-N 289.290 3.663 30 1 CHEF N#CCCCCOc1c2occc2cc2ccc(=O)oc12 202161101 NYNSTHWCEKMQIT-UHFFFAOYSA-N 283.283 3.612 30 1 CHEF COc1ccc(/C=C/C(O)=C/C(=O)c2ccccc2O)cc1 103093178 XBFHBOTZIJNWGM-QQZWAFJOSA-N 296.322 3.739 30 1 CHEF Cc1cccc(-c2cc(-c3ccco3)nc(N)c2C#N)c1 40876651 DCSSTJJPBVIDFO-UHFFFAOYSA-N 275.311 3.771 30 1 CHEF C#C[C@]1(O)CC[C@H]2C3=CCc4cc(O)ccc4[C@H]3CC[C@@]21C 49000352 RAIADQRFEVZUIS-GTAWCEEGSA-N 294.394 3.533 30 1 CHEF CCCCCCCCc1ccc(NC[C@@H](N)CCO)cc1 49694706 KJDNPUMTTRUFGN-KRWDZBQOSA-N 292.467 3.711 30 1 CHEF C=CCCC#CC#CC#CCCCCCCCC(=O)OC 49033991 PKNRJGAFIWZODZ-UHFFFAOYSA-N 284.399 3.867 30 1 CHEF COc1cccc(/N=C2/C(Cl)=C(O)O[C@@H]2OC(C)C)c1 5116970 QUKWRCZBTHQVAO-QXPQOBGOSA-N 297.738 3.515 30 1 CHEF CCc1cc(C(C)=O)c(O)cc1Oc1cccc(C#N)c1 13650611 BWXPHQKMESYZLB-UHFFFAOYSA-N 281.311 3.821 30 1 CHEF O=[N+]([O-])c1cccc(/N=C/C=C(\O)c2cccs2)c1 101701652 SQBRSLBEDICZBX-GQUDHXATSA-N 274.301 3.958 30 1 CHEF Cc1[nH]n([C@H](C)C2CC2)c2nc(-c3cccc(C#N)c3)nc1-2 103590105 JAIKWZKCLCNTQR-LLVKDONJSA-N 291.358 3.529 30 1 CHEF C[C@H]1[C@H](CCO)CC[C@@H]2[C@H]1CC[C@@]1(C)[C@H]2CC[C@H]1C#N 27320014 CCGCEMOMUDICFZ-KTSXYBPLSA-N 275.436 3.997 30 1 CHEF CC(C)=CCCC(C)=CC(=O)c1cc(C(=O)O)ccc1O 2356651407 MPPGIWBJWPIEDY-UHFFFAOYSA-N 288.343 3.966 30 1 CHEF CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1CC=O 2356818267 DSEOMGZLHGEUMX-LBTNJELSSA-N 296.414 3.702 30 1 CHEF C=CCOP1(=O)O[C@H](CC=C)C[C@@H](CC=C)O1 72134255 VUYLZCGZOTVJCE-VXGBXAGGSA-N 258.254 3.623 30 1 CHEF C[C@]12CC[C@@H]3C[C@H](CCO)CC[C@H]3[C@H]1CC[C@H]2C#N 253791712 TYPZAXRTOQNDAJ-KMIMBKNBSA-N 261.409 3.751 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C/CN)cc1 587905632 CLHAWEXZQOZAFK-NSCUHMNNSA-N 297.785 3.720 30 1 CHEF N#Cc1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586887906 JQVACCWBOFHMDZ-DNVCBOLYSA-N 285.350 3.806 30 1 CHEF Cc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)cc1 587646691 HHBNSDNPXVXRND-UHFFFAOYSA-N 277.283 3.923 30 1 CHEF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4[C@@H]5O[C@H]5CC[C@@]43C)[C@@H]1CCC2=O 1857742217 ALHYGULCJHAJFX-GECIJFOUSA-N 288.431 3.976 30 1 CHEF C#CCCCCOc1cc(O)c(C(C)=O)cc1CC=C 13650570 FEPYIDGZBRFLOW-UHFFFAOYSA-N 272.344 3.506 30 1 CHEF CC1(C)C(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21 13860671 RBIRLVPGGHVQME-UHFFFAOYSA-N 280.302 3.594 30 1 CHEF CCOP(=O)(CCC(=O)/C=C/c1ccccc1)OCC 27443713 WNNKUVUSSVYGQV-ZHACJKMWSA-N 296.303 3.925 30 1 CHEF C=C[C@H](OC(=O)C(C)C)c1ccc(OC(=O)C(C)C)cc1 1857063 AXABLKVJKXKCGT-HNNXBMFYSA-N 290.359 3.674 30 1 CHEF COc1ccc(N/C=C2\C=C(Cl)C=CC2=O)cc1Cl 104027514 AZBGCIZGXUVNKT-CMDGGOBGSA-N 296.153 3.906 30 3 CHEF CO[C@]1(C)CC[C@@H]2O[C@]2(C)CC[C@H]2[C@@H]1CC2(C)C 3978579 YJNLRCNFLREHBK-UNPMEBSKSA-N 252.398 3.785 30 3 CHEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cscc1C#N 587921208 XGEFXBRBUVXWTD-UHFFFAOYSA-N 273.744 3.682 30 1 CHEF CC(=O)c1cccc(N/N=C2\C(C)=Nc3ccccc32)c1 103821238 IMAQGWCYPFXROU-LVZFUZTISA-N 277.327 3.811 30 3 CHEF Cc1csc2ncnc(N/N=C\c3cccs3)c12 40900349 XIZWHEKTEOEJOM-WCSRMQSCSA-N 274.374 3.507 30 1 CHEF COc1ccc2c(N/N=C/c3ccccc3)ccnc2c1 43118402 FDYJTSIXUHRWSX-XDHOZWIPSA-N 277.327 3.689 30 1 CHEF N#Cc1ccc(C2=NO[C@H]3CCCC[C@@H]23)cc1C(F)(F)F 95579564 KWOXBSUGDNAEGP-YPMHNXCESA-N 294.276 3.870 30 1 CHEF N#Cc1ccc2c(C(=O)COc3ccc(F)cc3)coc2c1 587277660 BYVFATSEOVTVRE-UHFFFAOYSA-N 295.269 3.705 30 1 CHEF CC[C@H](C1=C(O)O[C@H]2CCC[C@@H]2C1=O)c1ccccc1 6412062 NJHLJPYFVBVEMA-IHRRRGAJSA-N 272.344 3.718 30 1 CHEF CSC1=C(c2ccc(O)cc2)C(=O)c2cc(O)ccc21 28477057 HMQTZLWTWCWYRU-UHFFFAOYSA-N 284.336 3.525 30 1 CHEF CC1=C(O)[C@@](C)(CCCc2ccccc2)SC1=O 101034756 IKLXHSRHCXFGON-OAHLLOKOSA-N 262.374 3.873 30 1 CHEF CCCCCCCC(=O)OCc1ccc(O)c(OC)c1 43015024 WOQZUSJDLLGEHO-UHFFFAOYSA-N 280.364 3.805 30 1 CHEF CCCCCCCCNc1nc2ccccc2c(=O)o1 43393894 SYPQNSVRBWQOTD-UHFFFAOYSA-N 274.364 3.960 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(Cl)n1 587910665 MOEQNMOHTOHELA-UHFFFAOYSA-N 278.138 3.797 30 1 CHEF C=C[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587816197 VEDIORSSSWFVLO-OQPBUACISA-N 284.172 3.524 30 1 CHEF N#Cc1cccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c12 587152096 JUZHRMCVUNEZIT-VXGBXAGGSA-N 295.292 3.984 30 1 CHEF Clc1cccc2[nH]c(C=NOCc3ccccc3)nc12 587191434 ZVOAEEKOZYBLBH-UHFFFAOYSA-N 285.734 3.767 30 1 CHEF C#Cc1ccc(C#Cc2cc(Cl)ccc2OC)s1 587919190 UPZHUAFUFKPWNG-UHFFFAOYSA-N 272.756 3.791 30 1 CHEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@@]2(CCC)[C@H](N)C=O 2356426366 VTBWPFCNNQSZOA-GDRNJXFJSA-N 275.436 3.557 30 1 CHEF Cc1nn(-c2ccccc2)c(-c2ccccc2)c1CC#N 6520419 DSWZCGSZXQUWRD-UHFFFAOYSA-N 273.339 3.914 30 1 CHEF C#C[C@@H](C(=O)N[C@H](C)c1ccc(Cl)cc1)C(C)(C)C 103179700 QDWHKLNMRVHFAO-RISCZKNCSA-N 277.795 3.813 30 1 CHEF COC1C[C@H]2CC[C@H](C1)N2c1ccc(C#N)c2ccccc12 101634664 TWSLTGFWTUSKIM-HUUCEWRRSA-N 292.382 3.858 30 1 CHEF COc1ccc(/C=C/N=C(SC)SC)cc1 38879963 SRBSLXUYPCRCIY-CMDGGOBGSA-N 253.392 3.748 30 1 CHEF Cc1c/c(=N/N=C/c2cccc(F)c2)c2cccc(C)c2[nH]1 45168033 BNYUFMUCSQJBKB-RGVLZGJSSA-N 293.345 3.859 30 1 CHEF O=C(NCCCCC/C=C(\F)CS)c1ccccc1 45392401 CUCVVCJQZXFUIN-UVTDQMKNSA-N 281.396 3.760 30 1 CHEF CCC(C)(C)[C@]1(CC#N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429717 WMQFRVDEHDHPGE-FZKQIMNGSA-N 299.370 3.531 30 1 CHEF C=CC[C@@H]1CCCC[C@@]12NCCc1c2c(C(C)C)nn1C 962920165 LOBJCYUIESDRNZ-RDTXWAMCSA-N 287.451 3.651 30 1 CHEF C=C1CC[C@H](OC(C)=O)[C@]2(C)Cc3occ(C)c3C[C@H]12 15221635 RVODLNSWAHTRAO-HYVNUMGLSA-N 274.360 3.591 30 1 CHEF endogenous,in-man Cc1ccc2oc(/C(Cc3ccccc3)=N/O)nc2c1 1857756751 MYZHBMWHHONXGY-NBVRZTHBSA-N 266.300 3.557 30 1 CHEF C=C1CCC[C@]2(C)CC[C@H]([C@H](C)C(=O)OC)C[C@H]12 2356662967 OJTGUOYFUNIICR-TTZDDIAXSA-N 250.382 3.958 30 1 CHEF Cc1ccc(/C=C2\Oc3cccc(O)c3C2=O)c(C)c1 72107035 LTEITSMNMGOWIE-DHDCSXOGSA-N 266.296 3.625 30 1 CHEF CCCCOc1ccc(NC(=O)ON=C(C)C)cc1OC 45355284 OYAOLLODOQJFFO-UHFFFAOYSA-N 294.351 3.818 30 1 CHEF Cc1ccc(C)c(C#Cc2ccc(CCC(=O)O)cc2)c1 95597512 XICXBOYXPSBVKG-UHFFFAOYSA-N 278.351 3.720 30 1 CHEF CCCC#CC#CCC/C=C/C=C/C(=O)N(C)CC(C)C 238743149 SATTXDQQSMAXRK-ZBMVRHCNSA-N 285.431 3.800 30 1 CHEF C#Cc1ccccc1NC(=O)OCC[Si](C)(C)C 473165427 CAWADNORPQQCGB-UHFFFAOYSA-N 261.397 3.555 30 1 CHEF COc1ccc(Cl)cc1C#CCc1c(F)cccc1C#N 587915989 ZFUGAZLPLKBCGX-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF C=C(C)C(=O)C=Cc1ccc(Br)cc1 1857622456 GSIOQULARCMYLN-UHFFFAOYSA-N 251.123 3.608 30 1 CHEF Cc1cccc(C)c1NC(=O)/N=C1\CC(C)(C)CN1C 169315597 KBXRAHHIPXCCQC-GHRIWEEISA-N 273.380 3.596 30 1 CHEF CCCCCCCCCCn1cc2c(N)ncnc2n1 34633666 OMENAFKETKJPHL-UHFFFAOYSA-N 275.400 3.549 30 1 CHEF C=CCc1ccc(O)c(-c2cc(/C=C/C(=O)O)ccc2O)c1 70454677 SUGCCWKDSPUMMB-RMKNXTFCSA-N 296.322 3.591 30 1 CHEF biogenic,in-vitro COc1ccc(-c2[nH]c3cc(F)ccc3c2C#N)cc1 587635758 RCNWSHMTKHESNL-UHFFFAOYSA-N 266.275 3.854 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)cc1OC 587900677 OWOTYRDOKQGSAS-UHFFFAOYSA-N 297.741 3.629 30 1 CHEF Cc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)o1 587647471 YTUVSHLKWAAFBQ-UHFFFAOYSA-N 267.244 3.516 30 1 CHEF C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C 1727 CCCIJQPRIXGQOE-YDZRNGNQSA-N 284.399 3.719 30 1 CHEF CCCCCCCCCC[C@@H]1N[C@@H](C(=O)O)CS1 3129239 LUMXFYRGPARGCA-CHWSQXEVSA-N 273.442 3.633 30 1 CHEF O=C(/C=C/c1ccc2cccnc2c1)c1cccnc1 141245954 LHBNLKRHYCZCPQ-SOFGYWHQSA-N 260.296 3.526 30 1 CHEF CCCCC/C=C/CC#CC#C/C=C/COC(C)=O 238780295 IGNIYJTXYTUVGD-BTOGOYLPSA-N 258.361 3.639 30 1 CHEF COC(C)(C)[C@H]1CC[C@@H](C)[C@H]2CC(=O)C(C)=C2C1 238784167 FPFGCIHDTIGJQG-KGYLQXTDSA-N 250.382 3.753 30 1 CHEF CCC[C@@H](C)c1[nH]c2cc([N+](=O)[O-])ccc2c1C#N 587646853 MENUPHVTPNTMJE-SECBINFHSA-N 257.293 3.851 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc([C@H]2C[C@H]2N)c1 587905147 MXWJMAPLTKEXAV-IAGOWNOFSA-N 297.785 3.563 30 1 CHEF CCCCCCCCCC[C@H](O)[C@H]1CCCC(=O)O1 85924828 XQPFRDLDHNFCCR-LSDHHAIUSA-N 270.413 3.974 30 1 CHEF C=C(CC/C=C(\C)C(=O)O)[C@H]1CC=C(COC(C)=O)CC1 238768555 CHHBOUOBKUQWFC-XNWJVHIKSA-N 292.375 3.643 30 1 CHEF C=C1CC[C@@H](C(C)C)/C=C\[C@@](C)(O)CC[C@@H]1OC(C)=O 238779511 MHWXPQSOABPGAA-UHJSDWAESA-N 280.408 3.628 30 1 CHEF C=CC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600627 BMUMEMDIFJIERE-MAUKXSAKSA-N 296.322 3.689 30 1 CHEF COc1ccc(Cl)cc1C#CCc1cc(F)ccc1C#N 587916555 MMKAZHADYSDUFM-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF C=CCC(C)(C)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587954538 ZDHROANSWFVTMY-UHFFFAOYSA-N 280.274 3.738 30 1 CHEF C#CC[C@](O)(c1ccccc1)c1cc2ccccc2o1 2356759339 GVGZBGUNYJKPNH-SFHVURJKSA-N 262.308 3.692 30 1 CHEF C=C(C)[C@@H]1CC[C@](C)(O)[C@]2(C)CC[C@@](C)(O)[C@]2(C)C1 2356801482 RNVQSRWOSYQRPA-OVYGPGRDSA-N 266.425 3.671 30 1 CHEF CCCCCC(=O)C=CC=Cc1ccc(O)c(O)c1 2356508313 FIXKGWSAHWHSMT-UHFFFAOYSA-N 260.333 3.817 30 1 CHEF C=CCc1cc(CO)c(O)c(-c2ccc(O)c(CC=C)c2)c1 72118642 WTEBYALVNCYCQE-UHFFFAOYSA-N 296.366 3.714 30 1 CHEF C[C@]12CC[C@@H]3[C@@H]4CCCCC4=CC(=O)[C@@H]3[C@H]1CCC2=O 253809415 YRRGNZGUKMXMKK-QVXTZCDOSA-N 272.388 3.697 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1 587188956 WYEQTTWGLPTRBJ-JTQLQIEISA-N 292.298 3.765 30 1 CHEF Cc1[nH]c2c(C(=O)O)cccc2c1[C@@H]1[C@H](CC#N)C1(C)C 587638051 KCPWXLVAEULLRD-JSGCOSHPSA-N 282.343 3.828 30 1 CHEF CCCCCC#C[C@@H]1NCCc2ccc(F)c(C)c21 962296330 GABQULLJJWPSGY-INIZCTEOSA-N 259.368 3.905 30 1 CHEF C=CCOC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1 13579457 PIJTWDHUCUFKOF-GDBMZVCRSA-N 279.811 3.578 30 1 CHEF C=CC[C@@H](Cc1cccs1)/N=C1\CCCCCN1 169330688 YWBYROWKOWWTQG-ZDUSSCGKSA-N 262.422 3.797 30 1 CHEF C#Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 13491710 CSZNRGWCYRHFKP-SSGANFLRSA-N 296.410 3.591 30 1 CHEF Cc1cc(=O)oc2cc(/N=C/c3ccccc3)ccc12 32266865 URYJRGAYFVOPPK-WOJGMQOQSA-N 263.296 3.852 30 1 CHEF Cc1ccc(C(=O)/C=C/c2nc3ccnc(Cl)c3[nH]2)cc1 587967249 MXNDUDDAZVMIIL-VOTSOKGWSA-N 297.745 3.816 30 1 CHEF CCC(C)(C)[C@@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1 587387591 VBRHMLSHADFBHB-QGZVFWFLSA-N 286.375 3.631 30 1 CHEF C#Cc1cccc(-c2nc3c(C)cnc(Cl)c3[nH]2)c1 586879072 DGQCGRFYNXQOLQ-UHFFFAOYSA-N 267.719 3.568 30 1 CHEF COc1ccc(O)c(/C=C/C(=O)c2ccc(Cl)cc2)c1 1857764801 DRJALWGSERGMJD-XBXARRHUSA-N 288.730 3.950 30 1 CHEF CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCCC3 13821917 RGPUCCVMBZGZNC-UHFFFAOYSA-N 268.356 3.760 30 1 CHEF CC(C)=CCc1c(O)ccc2c3c([nH]c12)C(=O)C=C(C)C3=O 14611224 XIOAUEKADPUBSQ-UHFFFAOYSA-N 295.338 3.708 30 1 CHEF C=CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 1857772238 BRTLNDWSVNZCNZ-MDWZMJQESA-N 277.323 3.707 30 1 CHEF C=CCc1cc(OC)c2c(c1)[C@@H](O)C[C@H](c1ccccc1)O2 1627647 ORUKTCUIKZCRKO-DLBZAZTESA-N 296.366 3.981 30 1 CHEF CCCCCCCCC/C=C/CC/C=C/[C@H](O)[C@@H](N)CO 59207453 RTQVJTLVVBJRJG-RMCKOZQPSA-N 297.483 3.700 30 1 CHEF in-vitro C=C(C)[C@@H]1CC2=C(C(=O)CC)CCC[C@]2(C)[C@H](O)C1 2356588438 UTICGNIKQMPAPP-JLZZUVOBSA-N 262.393 3.799 30 1 CHEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CCC1=CC(=O)CC[C@@H]12 2356611388 VGYAJEXWVMZZIR-JJRVBVJISA-N 260.377 3.697 30 1 CHEF CCC/C(C)=N/N=c1/[nH]c(-c2ccc(OC)cc2)cs1 96923769 MHFONMJISYSXSO-GZTJUZNOSA-N 289.404 3.829 30 1 CHEF CC(C)Oc1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587953382 JLSFBFQQAJDFMM-UHFFFAOYSA-N 276.339 3.750 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCOC2 587907378 KYAKSLZBCFGHED-UHFFFAOYSA-N 298.769 3.821 30 1 CHEF C#CCC1(c2nc3ccc(C(C)=O)cc3[nH]2)CCCCC1 586877855 SIIGRIGOSINBEC-UHFFFAOYSA-N 280.371 3.991 30 1 CHEF CC#Cc1ccc(-c2ccc(C(=O)OC)s2)s1 14680527 ATFMLQYUSLSMOB-UHFFFAOYSA-N 262.355 3.635 30 1 CHEF CC1=C2[C@@H](C)Cc3cc(Cl)ccc3N2CCC1=O 13813855 ACIILYWZPSMNPS-VIFPVBQESA-N 261.752 3.585 30 1 CHEF O=[N+]([O-])c1cc(/C=N\O)ccc1Oc1ccccc1Cl 100468208 YBOPKSXAQGYWPU-NVNXTCNLSA-N 292.678 3.849 30 1 CHEF C=C[C@@](C)(O)C[C@H](C=C(C)CCC=C(C)C)OC(C)=O 2356472018 IOYFHYVFUVDQFC-DLBZAZTESA-N 280.408 3.938 30 1 CHEF CCO/N=C(/C/C=N/OCC)c1ccc(C(C)C)cc1 45497166 SDVMZNXXFHGOOT-XCXBMYBGSA-N 276.380 3.963 30 1 CHEF C=C(C)[C@H]1CCc2ccc(O)cc2[C@]1(C)CCC(=O)OC 147276506 CXVHHDVCWSQUTF-CRAIPNDOSA-N 288.387 3.742 30 1 CHEF C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@H]1CCC2=O 253793273 WJIQCDPCDVWDDE-AJZFASEWSA-N 286.415 3.943 30 1 CHEF CC(C)[C@@H]1CC[C@@H](C)C[C@]12[S@+](O)CC[S@]2([O])O 621477874 SSWVQRHGWWUIPR-AZKPJATDSA-O 280.455 3.503 30 1 CHEF N#Cc1ccccc1SCc1nc2cccc(C#N)c2[nH]1 586964394 CHGNRJZMYCDJNA-UHFFFAOYSA-N 290.351 3.599 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(F)n1 587918042 ZESRLZOYWWTJOZ-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF CC1(C)O[C@](C)(c2nc3ccccc3[nH]2)CC[C@H]1C#N 13215343 XIMAWUNECBNVDK-ZBEGNZNMSA-N 269.348 3.507 30 1 CHEF O/N=C(\C=N\O)c1ccc2c(c1)Sc1ccccc1O2 1661933 UNNQAUVGPPNVGU-FAYHMPLTSA-N 286.312 3.582 30 1 CHEF N#Cc1cccc(-c2cc(=O)c3c(ccc4[nH]ccc43)[nH]2)c1 28570157 JVMJHFWBOIZHIT-UHFFFAOYSA-N 285.306 3.548 30 1 CHEF Cc1ccc(/N=C/c2coc3ccccc3c2=O)cc1 40423158 IECBBKCVQPHFMI-VCHYOVAHSA-N 263.296 3.852 30 1 CHEF CN(CCC#N)Cc1coc(-c2cccc3ccccc23)n1 72182411 QQVSJGMXJOZYTO-UHFFFAOYSA-N 291.354 3.840 30 1 CHEF C=C1CC(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)C1 587874485 CLIOTIJTHQOAEQ-UHFFFAOYSA-N 270.263 3.401 30 1 CHEF COCc1ccccc1C#Cc1cc(Cl)ccc1OC 587901764 RCVFNSVWMSOESZ-UHFFFAOYSA-N 286.758 3.895 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(O)c1 587915338 LEJJYLZGFTYFNF-UHFFFAOYSA-N 276.694 3.593 30 1 CHEF CC#CCCCCCCc1cc(C(=O)OC)c(N)s1 1772627018 ZBHNMHKMQCKVLJ-UHFFFAOYSA-N 279.405 3.633 30 1 CHEF CC(=O)C(C)=C[C@H](C)c1ccc(C)cc1C=CCO 2356348891 KBNFZWZUTDOSFR-AWEZNQCLSA-N 258.361 3.639 30 1 CHEF C=CCCCCCCCCCC=C1C(=O)O[C@@H](C)[C@H]1O 2356550420 FSPZHOXMDJHCKY-GOEBONIOSA-N 280.408 3.916 30 1 CHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(CC(C)(C)C)O2 587388042 ZOHQDGQASXYOSA-KRWDZBQOSA-N 286.375 3.631 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1CC#N 587916979 VHDQPTRRVGNDID-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF C=CCc1cccc2nc(-c3[nH]c(=N)sc3CCC)[nH]c12 587013466 OVDVBRUQBVWGFU-UHFFFAOYSA-N 298.415 3.780 30 1 CHEF CCO[C@@H]1OC(O)=C(Cl)/C1=N\c1ccc(C)cc1C 102016532 YDNJHRMCTMBALB-RGHBXIHOSA-N 281.739 3.735 30 1 CHEF COc1ccc(OC)c(/N=C/c2c(O)[nH]c3ccccc23)c1 101664506 BJWPIDPGBPNHEB-VCHYOVAHSA-N 296.326 3.641 30 1 CHEF C#C[C@]1(O)CC[C@H]([C@H]2CCc3cc(OC)ccc3C2)C1(C)C 28257111 AYWINTDVAJRYPP-HQRMLTQVSA-N 298.426 3.601 30 1 CHEF CCCCCCCCC#CC#C[C@@H]1O[C@@H]1CCCC(=O)O 49872233 XLDNBXDVNANPCY-DLBZAZTESA-N 290.403 3.766 30 1 CHEF in-vivo C=C(C)CN(CC)c1cc(Oc2ccc(F)cc2)ncn1 82067738 ZJRMDNCHNAOPLS-UHFFFAOYSA-N 287.338 3.810 30 1 CHEF O=C(/C=C/C=C/c1ccc(O)cc1)c1ccc(O)cc1 653791419 WLFRGHGINWDVPU-ZPUQHVIOSA-N 266.296 3.550 30 1 CHEF C=C(C)Cn1nc(-c2cccc(F)c2)cc1OCC 587872325 USTISFHLYSTVTB-UHFFFAOYSA-N 260.312 3.664 30 1 CHEF C=C1C(=O)O[C@@H](c2ccccc2)[C@@H]1c1ccccc1 103267771 VLJQNNIXUWORNH-HOTGVXAUSA-N 250.297 3.625 30 1 CHEF N#Cc1ccc(-c2cccc(O)c2)cc1C(F)(F)F 28825055 JCVYPVZPQQGQIH-UHFFFAOYSA-N 263.218 3.950 30 1 CHEF C=CCCCN(CCC)[C@H]1CCc2c(O)cccc2C1 28012067 HMKWRTGPMUXBMS-INIZCTEOSA-N 273.420 3.928 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1C#N 587901358 ZZCYLDAMZRZUCJ-UHFFFAOYSA-N 281.742 3.929 30 1 CHEF CCS[C@H](C)C[C@H]1C/C(=N\O)c2c(CC)noc2C1 13601640 KQTKQKSKKRBLDB-HAMRDXTISA-N 282.409 3.509 30 1 CHEF CCCCCCC[C@H](Cc1cc(O)cc(O)c1)OC(C)=O 205487324 VIEIIIVKLCURFZ-QGZVFWFLSA-N 294.391 3.933 30 1 CHEF [O-]/[N+](=C/c1ccccc1)C12CC3CC(CC(C3)C1)C2 100901346 FSGRCQMDHQQBOM-LDADJPATSA-N 255.361 3.585 30 1 CHEF COc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)cn1 314607446 YNKMSYFRAJPQJL-UHFFFAOYSA-N 293.351 3.752 30 1 CHEF N#Cc1ccc(Nc2nc3ccc(C#N)cc3s2)cc1 40915048 IBKGPHFWACSNRQ-UHFFFAOYSA-N 276.324 3.783 30 1 CHEF COc1ccc(C(/C=C/c2cccs2)=N/O)cc1 84596296 BCXUWUSLCOUART-IDRAWEHWSA-N 259.330 3.648 30 1 CHEF COc1ccc(/C=C/C=C/C(=O)c2cc(F)ccc2O)cc1 95586048 FWJFIJRBMKKYGS-ZUVMSYQZSA-N 298.313 3.992 30 1 CHEF O=C(/C=C/C=C/c1ccncc1F)/C=C/c1ccncc1F 653792921 ONQXTTYTEHJAAH-ILKAXWMTSA-N 298.292 3.607 30 1 CHEF C=C(C#Cc1cc(Cl)ccc1OC)C(OCC)OCC 587897983 ANGNVSFDXDJFQX-UHFFFAOYSA-N 294.778 3.655 30 1 CHEF C=C[C@@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587811889 IDEJBAITIVVGOD-OTYXRUKQSA-N 298.199 3.914 30 1 CHEF C[C@@H]1Nc2ccc(-c3coc(C#N)c3)cc2C(C)(C)O1 13439662 VFDZFFSGUNRXFG-SNVBAGLBSA-N 268.316 3.841 30 1 CHEF C=C(CC(=O)Nc1ccc(CCCCCC)cc1)C(=O)O 14969045 KDVFCGVJCOQNTK-UHFFFAOYSA-N 289.375 3.779 30 1 CHEF CN1CCC([C@]2(C)O[C@H]2c2ccc(Cl)cc2)CC1 169328704 UFMURIXRWSIDLO-GJZGRUSLSA-N 265.784 3.512 30 1 CHEF C=CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1 38930102 TUNDIRUBCYUYEE-SFHVURJKSA-N 273.444 3.877 30 1 CHEF CC(=O)CC1=C(CC(C)(C)O)C(=O)[C@@]2(C)CCC[C@]2(C)C1 146118141 GDDHSNYWKRZZQI-QZTJIDSGSA-N 292.419 3.592 30 1 CHEF CC1=CC(=O)C[C@H](C)[C@]12CC[C@H]([C@]1(C)COC(C)(C)O1)C2 2356378505 MHKGRXHGSXALIB-USJZOSNVSA-N 292.419 3.870 30 1 CHEF CCCCCCCCN(CCN(C)C)c1ccccn1 3614960 KXKWYJXQCCEVEB-UHFFFAOYSA-N 277.456 3.810 30 1 CHEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43C)[C@@H]1CC[C@H]2O 118933986 JSCPJFKOQRKNTI-FEJCRTRBSA-N 288.431 3.879 30 1 CHEF C=C(C)c1ccc([C@H]2C[C@@H]3CC[C@H](N3)[C@@H]2C(=O)CC)cc1 145670539 MKXUKRGNCYWSRF-MJQMVNBJSA-N 283.415 3.923 30 1 CHEF CC#CCCCCCCCc1nc2ccc(C(N)=O)cc2[nH]1 587957000 OZHSHDNYACBNLL-UHFFFAOYSA-N 297.402 3.568 30 1 CHEF COc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1 587278097 DGHFLCVLCOVHHP-UHFFFAOYSA-N 277.279 3.544 30 1 CHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(F)c(F)c2[nH]1 587189774 DRSJJUQXWIQBMD-VIFPVBQESA-N 299.280 3.853 30 1 CHEF C=C1C2=Nc3ccccc3[C@@]23CCN2C/C(=C/C)[C@@H]1C[C@H]23 14827438 KFXIUXCXSKTCNK-ZKHUDAJZSA-N 276.383 3.621 30 1 CHEF C[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)cc1 103181138 JXOKMANZTQHBGF-GXFFZTMASA-N 278.783 3.703 30 1 CHEF O=C1C(=O)c2ccccc2C(O)=C1CC1CCCCC1 100861345 IYWQUTMRGQXFJZ-UHFFFAOYSA-N 270.328 3.692 30 1 CHEF Nc1ccnc(-c2cccc(C#Cc3ccccc3)c2)c1 71340451 HQWVBEBSVKZWKG-UHFFFAOYSA-N 270.335 3.731 30 1 CHEF COc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1F 587278893 WFQFUPZEDGCREE-UHFFFAOYSA-N 295.269 3.683 30 1 CHEF N#C[C@@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587508662 WTAGAETWSZWYQW-SCLBCKFNSA-N 281.355 3.593 30 1 CHEF C#CCNC12C[C@@H]3CC(CC)(C[C@@H](C1)c1ccccc13)O2 101924507 VMMAGGDYQWSJTQ-GKVPXEHWSA-N 281.399 3.540 30 1 CHEF C=CCC=CCC=CC=CC(=O)CCCCC(=O)O 2356536824 DIIBNWCJZOLAKP-UHFFFAOYSA-N 262.349 3.835 30 1 CHEF C=C(C)CN(CC)c1cc(Oc2ccccc2OC)ncn1 82067703 IJLNVTVLCONNDI-UHFFFAOYSA-N 299.374 3.680 30 1 CHEF CCCn1nc(C#Cc2cc(Cl)ccc2OC)cc1C 587913144 IEGPXPVXDSKRLP-UHFFFAOYSA-N 288.778 3.663 30 1 CHEF C[C@@H](C#N)c1c(-c2cccnc2)[nH]c2cccc(F)c12 587636702 DPYNHZCSMRTCAD-JTQLQIEISA-N 265.291 3.996 30 1 CHEF CC[C@@H](C)[C@]1(CC#N)NCCc2c(OC)ccc(Cl)c21 963257579 KXVWXVODFILCOC-BZNIZROVSA-N 292.810 3.649 30 1 CHEF C=CCN(CCC)[C@@H]1CCc2ccc3[nH]ccc3c2C1 13741732 IDHCAJSSWVNHQO-OAHLLOKOSA-N 268.404 3.923 30 1 CHEF CCCCCCCc1nsnc1C1=CCCN(C)C1 36289044 KFMGSFKZOWXTCJ-UHFFFAOYSA-N 279.453 3.770 30 1 CHEF C=C(C)[C@@H]1CC2=C(C(=O)CC)CCC[C@@]2(C)[C@@H](O)C1 2356588439 UTICGNIKQMPAPP-OAUYIBNBSA-N 262.393 3.799 30 1 CHEF C=C[C@]1(C)C=C2CC[C@@H]3[C@H](CO)CC(=O)C[C@@]3(C)[C@H]2CC1 2356609643 IHPHTXNABFCIOO-YCVVXREPSA-N 288.431 3.903 30 1 CHEF C=C1[C@H]2CC[C@@](C=O)([C@H]2OC)[C@@]1(C)C1CCCCC1 2356747667 NJZSJGLALZCQSM-YYIAUSFCSA-N 262.393 3.753 30 1 CHEF COc1ccc(/C=C2/CC[C@@H]3C(=O)CCC[C@]3(C)C2=O)cc1 33940190 ICUCUBJKXKPDLK-BYAOENGWSA-N 298.382 3.817 30 3 CHEF Cc1c/c(=N/N=C/c2ccc(F)cc2)c2ccc(F)cc2[nH]1 45302755 UWSSCGUTCBQYKL-KEBDBYFISA-N 297.308 3.689 30 1 CHEF N#C[C@@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587503746 IILPHZMBKHOEGX-XIKOKIGWSA-N 281.355 3.593 30 1 CHEF Fc1cccc(F)c1C#Cc1cccc2ncccc12 1857652694 BHSMZLZFHZFDLK-UHFFFAOYSA-N 265.262 3.913 30 1 CHEF CC1(C)C2=C(C[C@@H](c3ccccc3)CC2=O)OC(=N)[C@@H]1C#N 169728025 MCKJBYFMAHTKBM-STQMWFEESA-N 294.354 3.561 30 1 CHEF C[C@@H]1CCCC[C@@H]1/N=C/c1c(O)[nH]c2ccccc12 103542308 ZRRAIEBEPISUFE-QNLGGLICSA-N 256.349 3.871 30 1 CHEF O=C(/C=C/c1ccc(Br)cc1)c1occc1O 103194572 JNCWWKDKZFLQRY-ZZXKWVIFSA-N 293.116 3.644 30 1 CHEF Cc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1C 45495114 UYXPEAIOIMKVOU-UHFFFAOYSA-N 278.351 3.720 30 1 CHEF CCCCCCCCCC(=O)C1=C(O)OC(C)(C)OC1=O 137833537 AVGQGZSRENFMLT-UHFFFAOYSA-N 298.379 3.775 30 1 CHEF N#Cc1ccc2c(c1)[C@@H](Cc1ccc(Cl)cc1)[C@@H](N)CC2 88260553 NTQWVXHEHNSMKT-MSOLQXFVSA-N 296.801 3.811 30 1 CHEF C=C(C)c1cc2c(o1)C(=O)c1c(cc3ccoc3c1O)C2=O 238736420 UIPQLRGGCGCEKR-UHFFFAOYSA-N 294.262 3.540 30 1 CHEF C=CCCCCCCCc1cnc2nc(O)nc(O)c2c1 587562113 PXTZRHKKHZDXIG-UHFFFAOYSA-N 287.363 3.505 30 1 CHEF C#Cc1cccc(-c2nc3cccc(Cl)c3[nH]2)c1 586879881 KXIRCMQUKHLJJY-UHFFFAOYSA-N 252.704 3.865 30 1 CHEF CO[C@H](/C(=N\O)c1ccc(Cl)cc1)c1ccccc1 13142061 GWIGKMUIRGDAEF-YIQZXQSLSA-N 275.735 3.906 30 1 CHEF C=C(C)[C@@H]1Cc2c(CCc3ccccc3)cc(O)c(O)c2O1 13462944 VZWYZUDYLMYHEW-KRWDZBQOSA-N 296.366 3.763 30 1 CHEF C=C(C)[C@H]1CC[C@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1 33980280 RVXVIKRNUXPSPD-YDHLFZDLSA-N 284.407 3.775 30 1 CHEF N#Cc1ccc(Nc2nccc(OC3CCCCC3)n2)cc1 82151119 BIPCUCYOMKPXDJ-UHFFFAOYSA-N 294.358 3.803 30 1 CHEF CCO[C@@]12C[C@@]34O[C@@H]3CC[C@H](C)[C@@]4(C)C=C1C(C)=CO2 238741791 IRCHDBBZFPRAIU-IIHMKKKESA-N 276.376 3.557 30 1 CHEF N#Cc1ccc2nc([C@@H]3SCCc4sccc43)[nH]c2c1 587036583 GSPKMKPIVFCBGE-CQSZACIVSA-N 297.408 3.875 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc2cc[nH]c2cc1N 587907158 FIVSGDCCDXTQNI-UHFFFAOYSA-N 296.757 3.812 30 1 CHEF N#Cc1cc(O)cc(-c2nc3cc(Cl)c(F)cc3[nH]2)c1 587191489 QAPMBHMAMUGXKR-UHFFFAOYSA-N 287.681 3.600 30 1 CHEF CC(=O)OC/C(=C\c1ccccc1F)C(=O)c1ccccc1 103275459 VQQYRJLQHCRUJO-LFIBNONCSA-N 298.313 3.655 30 1 CHEF COc1ccc(/C(O)=C/C=N/c2cccc(O)c2)cc1OC 104700218 MFXOZADOHICMQG-KNYYAHOCSA-N 299.326 3.711 30 1 CHEF CC[C@@H](C)[C@H](C[C@@H](S)Cc1ccccc1)C(=O)O 29488324 VDATWKAMPFJTGR-XBFCOCLRSA-N 266.406 3.665 30 1 CHEF CN(C)CCN=C1c2ccccc2[C@H]2C[C@H]2c2ccccc21 27075973 RAJGRULNFOIPKK-KDURUIRLSA-N 290.410 3.670 30 1 CHEF C=C(CC=CC(C)(C)OC)[C@@H]1CC[C@@](C)(O)[C@H]1C 2356697428 HTNDNQJJZRJOCV-OFQRWUPVSA-N 252.398 3.711 30 1 CHEF CCCCC#CC#C/C=C\CCCCCC[C@H](O)C(=O)O 64637962 WFODKHKPDSFNGB-IBSYWUHOSA-N 290.403 3.526 30 1 CHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2c(Cl)ccnc2[nH]1 587191978 VNQIOSDFOPMLHN-VIFPVBQESA-N 298.733 3.623 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c[nH]nc1C(C)C 587903856 RLWVSTFMMXODKY-UHFFFAOYSA-N 274.751 3.595 30 1 CHEF N#C[C@H]1CCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587506973 PKRLZRRFCGPIBS-ORAYPTAESA-N 295.382 3.983 30 1 CHEF CC(C)CC#Cc1ccc2cc(C(=O)O)ccc2c1 1857566648 FYJWKZHBXJLXTE-UHFFFAOYSA-N 252.313 3.936 30 1 CHEF COc1cc2c(c(C)c1OC)C=CC1=C(C)C(=O)CC[C@]12C 27188440 XTQUTWBYPYCZOZ-LJQANCHMSA-N 298.382 3.976 30 1 CHEF O=C1C=CO[C@H](/C=C/c2ccc(C(F)(F)F)cc2)C1 84652409 WIIGPGBYYYDQNG-VUUYWXRKSA-N 268.234 3.590 30 1 CHEF C=C1CC[C@H]2[C@@H]([C@H]3[C@H](C)C(=O)C4=C(C(=O)[C@@H](C)C4)[C@H]13)C2(C)C 95592853 VYBBQJWRIBGXEQ-BTVLNHBSSA-N 298.426 3.965 30 1 CHEF N#Cc1cccc2nc(COC/C=C\c3ccccc3)[nH]c12 587780967 NRJYPFGBSMNHPN-YVMONPNESA-N 289.338 3.665 30 1 CHEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)nc1 587913149 IKIVDGNFIQHHJM-UHFFFAOYSA-N 287.746 3.542 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1N)CCC2 587908290 XVXCUKUTAYYDOQ-UHFFFAOYSA-N 297.785 3.819 30 1 CHEF N#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1 66166913 GPCXUXJZOSOVLY-OAHLLOKOSA-N 286.762 3.681 30 1 CHEF in-vitro O=C(C[N+]12CCCc3cccc(c31)CCC2)c1ccccc1 72121429 FPGVZZBACUEYPC-UHFFFAOYSA-N 292.402 3.769 30 1 CHEF CCCCCCCCCC[C@]1(O)C=CC2=[N+](C)CCCN21 73280074 RRVOXPHPNNWURS-SFHVURJKSA-N 293.475 3.522 30 1 CHEF O=C(/C=C\c1ccccc1)CC(=O)CCc1ccccc1 215710036 WKUKRFYTEUQNEF-QBFSEMIESA-N 278.351 3.861 30 1 CHEF CCCCCCCc1ccc(N2C(=O)C=CC2=O)cc1 49677894 DWMHTPDWLOANCQ-UHFFFAOYSA-N 271.360 3.629 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccnc(NC2CC2)c1 587904925 DRUOZBLZARZMGF-UHFFFAOYSA-N 298.773 3.718 30 1 CHEF Cc1cn2cccc2c(C#Cc2ccc(Cl)cc2)n1 29125771 KJAVQPLSJJBPLF-UHFFFAOYSA-N 266.731 3.696 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)c2[nH]ncc12 587911256 ORYCFYAZGPFZKG-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF C=C[C@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587811893 IDEJBAITIVVGOD-YMTOWFKASA-N 298.199 3.914 30 1 CHEF CCCCCC[C@@H](Sc1ccc(OC)cc1)C(=O)NO 13585916 WEBZGXZPLFJJPD-CQSZACIVSA-N 297.420 3.632 30 1 CHEF CNc1ccc(-c2nc3ccc(C#N)cc3s2)cc1 13522713 XEUSQSOUNJDUPX-UHFFFAOYSA-N 265.341 3.877 30 1 CHEF Cn1c2ccc(Cl)cc2c2ccc3c(c21)C(=O)C=CC3=O 1638087 PSOMQBRYIGZTAE-UHFFFAOYSA-N 295.725 3.920 30 1 CHEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@]1(C)CCC(=C)[C@]21C 2356657151 WKSUCCVMYJRMFR-TXCZRRACSA-N 258.361 3.797 30 1 CHEF C=C[C@@](C)(/C=C\[C@@]12O[C@]1(C)CCCC2(C)C)OC(C)=O 34548286 SKWFLUMWSWSGSJ-VKBZYEAPSA-N 278.392 3.788 30 1 CHEF O=Cc1ccc(/C=C/C(=O)c2ccccc2F)cc1 84741195 GKAAHKRCKBIDGT-MDZDMXLPSA-N 254.260 3.534 30 1 CHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccnc(Cl)c2[nH]1 587192222 WZKZSRPQFKHTDA-VIFPVBQESA-N 298.733 3.623 30 1 CHEF Cc1ccc(OCC(=O)c2coc3cc(C#N)ccc23)cc1 587278519 ICCORSZQIVDTPY-UHFFFAOYSA-N 291.306 3.875 30 1 CHEF CCNCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906015 PCVGYFHXZKWSGC-UHFFFAOYSA-N 299.801 3.858 30 1 CHEF N#Cc1cccc2nc(CCc3cc4ccccc4o3)[nH]c12 586908654 STWYIEYCQWACIA-UHFFFAOYSA-N 287.322 3.966 30 1 CHEF CCC/C(=N\C(C)C)C1=C(O)CC(C)(C)CC1=O 4677439 MBXVXEJZHCPESX-LFIBNONCSA-N 251.370 3.837 30 1 CHEF CCC/C(C)=N/N=c1/[nH]c(-c2cccc(OC)c2)cs1 58581310 HTVBLMMHXWSOQV-GZTJUZNOSA-N 289.404 3.829 30 1 CHEF C=CC#Cc1ccc(-c2ccc(CC(=O)OC)s2)s1 238746707 PJWPKIHCASFGQU-UHFFFAOYSA-N 288.393 3.730 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2nc[nH]c2c1 587907643 QGRMAZAZAGZRNE-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF CC/C(=N\NC(N)=S)c1ccc(C2CCCCC2)cc1 1857634666 UZDYKZNPYRQDOQ-OBGWFSINSA-N 289.448 3.682 30 1 CHEF C=CCSC1=N/C(=C\c2ccc(C)cc2)C(=O)N1CC=C 1655105 DMTBXNBZCUSVBV-QINSGFPZSA-N 298.411 3.639 30 1 CHEF N#Cc1ccc(-c2ccccc2O)cc1C(F)(F)F 28825054 CSOANLOTNWGJSK-UHFFFAOYSA-N 263.218 3.950 30 1 CHEF Cc1nc(C#Cc2ccc(C3CCCC3)nc2)cs1 137243399 HTMLQNUYALZWPL-UHFFFAOYSA-N 268.385 3.904 30 1 CHEF CC1=CC(=O)c2c(O/C=C/C(C)C)cccc2C1=O 238789810 DDAFEEKLRGOMJG-BQYQJAHWSA-N 256.301 3.560 30 1 CHEF C[C@]12CC[C@@H]3C[C@H](CCO)CC[C@H]3[C@H]1CC[C@@H]2C#N 253791722 TYPZAXRTOQNDAJ-XXJXLTMMSA-N 261.409 3.751 30 1 CHEF COc1ccc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2c1 587964820 COLUOXUPQZKTSO-KTKRTIGZSA-N 292.338 3.776 30 1 CHEF N#Cc1cc(-c2cccc(O)c2)cc2ccc(O)cc12 40880401 UXJULIKCAFGFJL-UHFFFAOYSA-N 261.280 3.790 30 1 CHEF in-vivo O=C1/C(=C\c2ccncc2)[C@@H](c2ccccc2)n2cccc21 103233014 HIKZBJPVOAHDJS-BBLCHGJFSA-N 286.334 3.752 30 1 CHEF Cc1ccc(F)cc1/N=C/c1c(O)oc2ccccc2c1=O 102809656 YXGBLPZHZGVMNE-DJKKODMXSA-N 297.285 3.697 30 1 CHEF CC=CC#CC#CC=CC=CCCCCCC(=O)OC 2356605154 VLEGOHXWJBYWGY-UHFFFAOYSA-N 270.372 3.805 30 1 CHEF C=C[C@@H]1C[C@@H]2CC=C3C[C@H](O)CC[C@@H]3[C@@]2(C)C[C@@H]1OC 2356795354 LWZRCUKCINSBJA-DOTURHINSA-N 276.420 3.711 30 1 CHEF C[C@@H](CCC=O)[C@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21 2356866600 WGIQBOFATIABOV-DMDPSCGWSA-N 290.359 3.687 30 1 CHEF CC(C)c1ccc(Sc2snc(O)c2C#N)cc1 40766966 QBRHKBNVDBCHDO-UHFFFAOYSA-N 276.386 3.995 30 1 CHEF C=C1[C@@H]2O[C@@H]2[C@H]([C@H](C)CCC=C(C)C)C[C@H]1OC(C)=O 238776026 XVEKUYUVGNAUFM-GNXUOLQESA-N 278.392 3.644 30 1 CHEF C=CCC(C)(C)c1nc2cc3c(cc2[nH]1)OCCCO3 587954265 LQBXDOLJTZSESN-UHFFFAOYSA-N 272.348 3.578 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(OCC#N)c1 587905126 MBHMDPLIKJIPSB-UHFFFAOYSA-N 297.741 3.651 30 1 CHEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@@]2(CCC)[C@@H](N)C=O 2356426367 VTBWPFCNNQSZOA-OJGBPDNOSA-N 275.436 3.557 30 1 CHEF CC(C)CN[C]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 2356837487 JXHFSMRPKPCCBB-UHFFFAOYSA-N 297.422 3.881 30 1 CHEF CC(=O)OC/C(=C/c1ccccc1F)C(=O)c1ccccc1 299866300 VQQYRJLQHCRUJO-WJDWOHSUSA-N 298.313 3.655 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c1 587188283 PHHYJFOAACRJKE-JTQLQIEISA-N 291.310 3.555 30 1 CHEF CC(C)O/C=C1\C(=O)C2(SCCS2)[C@H]2CCCC[C@@H]12 5810090 MJJKNYUDRLMGCY-ZSCUQQAQSA-N 298.473 3.861 30 1 CHEF Cc1cc(/C=C/C=C/C(=O)/C=C/C=C/c2cc(C)on2)no1 1857545754 LKIXMJGVDXXEIW-JMFUVXGRSA-N 296.326 3.688 30 1 CHEF O=C1/C(=C\c2cccnc2)[C@@H](c2ccccc2)n2cccc21 103232111 XYGIHAVMXIAAGC-XSVZSIDJSA-N 286.334 3.752 30 1 CHEF CCCCCCCCc1c(O)noc1C1CCNCC1 36080161 DNWQEECUEZMLOS-UHFFFAOYSA-N 280.412 3.750 30 1 CHEF C=CCOP1(=O)O[C@@H](CC=C)C[C@H](CC=C)O1 72134254 VUYLZCGZOTVJCE-RYUDHWBXSA-N 258.254 3.623 30 1 CHEF C=CCC(C)(C)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587403977 BSRZCTHBBFWLFV-AWEZNQCLSA-N 259.349 3.513 30 1 CHEF O=C1C=C(N2CCCCC2)c2cccc3cccc1c23 3077965 XLDCHPNXZVVJIQ-UHFFFAOYSA-N 263.340 3.863 30 1 CHEF C=C(C(=O)O)[C@H]1CC=C(C)[C@@H](OC(C)=O)CC=C(C)CC1 2356586448 AIIVXSLVFBXNTM-CVEARBPZSA-N 292.375 3.642 30 1 CHEF N#Cc1ccc2[nH]cc([C@@H]3CC[C@H](N4CCCC4)C3)c2c1 38527247 FLIFBFBIFGKWET-CABCVRRESA-N 279.387 3.771 30 1 CHEF N#Cc1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1 587151746 IIZKNYTVGZKQDW-NWDGAFQWSA-N 295.292 3.984 30 1 CHEF CCCCCCCCCOC[n+]1cccc(/C=N/O)c1 103180344 WHFWLMLQJUOBMG-GHRIWEEISA-O 279.404 3.507 30 1 CHEF CCCCCCC1=C(O)C(=O)c2ccccc2C1=O 100685385 ABEHQLYKGWOOLW-UHFFFAOYSA-N 258.317 3.848 30 1 CHEF O=C1C(=C(O)C=Cc2ccccc2)C(=O)c2ccccc21 2356840998 NDNIOMBMWZXDGO-UHFFFAOYSA-N 276.291 3.591 30 1 CHEF COC(=O)C[C@H]1CC=CC(=O)/C1=C(C)/C=C/c1ccccc1 238764441 AOUVDXTWQKSVNG-HLOMPLSZSA-N 296.366 3.725 30 1 CHEF C=CCC[C@@]1(c2ccco2)CC(=O)c2cc(C)cc(N)c2O1 587413201 QTBOSPAPZIJXBA-SFHVURJKSA-N 297.354 3.997 30 1 CHEF C#C[C@@H]1CCC[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1 587485958 WKUXRFCKAWNJPE-BFUOFWGJSA-N 298.382 3.872 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3cc(Cl)cnc3[nH]2)c1 587186942 BACSQVLWSGMFSP-SECBINFHSA-N 282.734 3.905 30 1 CHEF CCOC(=O)c1ccccc1N(C)/C=N/c1ccccc1 84400812 AKSKUKPGUUXVGG-QGOAFFKASA-N 282.343 3.660 30 1 CHEF CN1/C(=C/C(=O)c2ccc(Cl)cc2)Nc2ccccc21 18043732 FKMOJSVBSDIEHY-MHWRWJLKSA-N 284.746 3.926 30 1 CHEF Cc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)c(C)c1 13834211 IVOKQVGXYBLLMY-QPJJXVBHSA-N 268.312 3.611 30 1 CHEF CN(O)C(=O)/C=C/c1cc2ccccc2c2ccccc12 28023141 NKRFCIWHWNMHCB-ZHACJKMWSA-N 277.323 3.854 30 1 CHEF in-vivo O=C(/C=C\N(O)Cc1ccc2ccccc2c1)C1CC1 27327488 UYIYPBNWVBTFKD-KTKRTIGZSA-N 267.328 3.524 30 1 CHEF N#Cc1ccc2c(C(=O)c3ccc(Cl)cn3)coc2c1 587278573 ROSXKSHZHGIGOQ-UHFFFAOYSA-N 282.686 3.584 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2n[nH]c(C)c2c1 587907760 UDWBPIMFHISONN-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF Cc1cc(Cl)ccc1C#Cc1nc2c(C)ccnc2[nH]1 587066420 BMAFRKXYHSFIIF-UHFFFAOYSA-N 281.746 3.628 30 1 CHEF CCCC#Cc1ccc(OCCCc2c[nH]cn2)cc1 13781539 IQSOWIZWWSJISN-UHFFFAOYSA-N 268.360 3.573 30 1 CHEF C=CCCCC#CC#CC[C@@H](O)CCCCCCC(=O)O 14494849 MKFHJJAOYAVQNC-QGZVFWFLSA-N 290.403 3.526 30 1 CHEF N#Cc1cc(-c2nc3ccc(F)cc3s2)ccc1N 1663064 YSVLLPHICCNENQ-UHFFFAOYSA-N 269.304 3.556 30 1 CHEF Cc1ccc(C)c(/N=C/c2c(O)oc3ccccc3c2=O)c1 102801989 VGFOVVHIRPVETR-VXLYETTFSA-N 293.322 3.866 30 1 CHEF C=C1CC[C@H](C(C)C)[C@@H](OC(C)=O)C=C(C)CCC1=O 2356692539 AVAKLDDZTZIJEJ-WBVHZDCISA-N 278.392 3.836 30 1 CHEF C=C[C@H](CO)[C@H]1CCN2C=Cc3c([nH]c4ccccc34)[C]2C1 2356849018 QBDOMAFOXQEVLE-KGLIPLIRSA-N 293.390 3.539 30 1 CHEF CCCCCCC[C@@H]1C[C@@H](O)[C@@H](Cc2ccccc2)N1 2356874913 ZWOWUVBTGMGXFA-KZNAEPCWSA-N 275.436 3.681 30 1 CHEF C[C@@]1(CCCC=O)CC(=O)c2ccc3c(c2O1)CCCC3 587525213 QZENISHYLKHCOU-GOSISDBHSA-N 286.371 3.659 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C)N)cc1 587906129 RRRWQVNJGXFIAA-GFCCVEGCSA-N 285.774 3.768 30 1 CHEF C#Cc1ccccc1[C@@]1(C)NCCc2cc(C)c(F)cc21 962143477 HYODAYTWLFSNSD-LJQANCHMSA-N 279.358 3.525 30 1 CHEF C[C@H](c1cc2ccccc2s1)N(O)C(=O)C(F)(F)F 13762792 DYWMIYWAVMISQL-SSDOTTSWSA-N 289.278 3.742 30 1 CHEF C=CCN[C@H]1Cc2ccccc2[C@H](c2ccccc2)C1 26508017 CVGHMODPNXTUCI-HKUYNNGSSA-N 263.384 3.909 30 1 CHEF Cc1ccc(C)c(N=C2CCCCCN2C)c1C#N 2356477312 RHKHJZYTEBRBML-UHFFFAOYSA-N 255.365 3.711 30 1 CHEF CC1=CC[C@@H]2[C@H](C=CC(=O)[C@@H]3C[C@H](C)[C@H](O)[C@@H]3C1)C2(C)C 2356515248 HYQOIYSTKIXETG-AJIJBZLRSA-N 288.431 3.757 30 1 CHEF C[C@]12CCC[C@]3(C)CC[C@H]1CC1=C(C(=O)O)[C@H](C=O)C[C@]123 2356746953 CNFQLFURYJIQOH-ZNSVPITBSA-N 288.387 3.583 30 1 CHEF COc1ccc(/C=C/C2=CC(=O)[C@H]3C[C@@H]2C3(C)C)cc1 36460980 PWLJUKIPDUZZEI-YOSLTCIPSA-N 268.356 3.880 30 1 CHEF Cc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2n1 586900697 DLQVTQYAQSVIKY-UHFFFAOYSA-N 299.333 3.926 30 1 CHEF N#Cc1cc([N+](=O)[O-])ccc1Oc1c(F)cc(F)cc1F 1772656551 IADUOOJQGALFFS-UHFFFAOYSA-N 294.188 3.676 30 1 CHEF Cn1c(C#N)ccc1-c1ccc2c(c1)CCC[C@H]2N=O 169723869 TYSZRDCDSFNSLY-OAHLLOKOSA-N 265.316 3.708 30 1 CHEF C[C@@H]1CCCC[C@@H]1/N=C/C1=C(O)CC(C)(C)CC1=O 101632843 LYFFYFZYWNKPRZ-MCQMGMOMSA-N 263.381 3.837 30 1 CHEF N#Cc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1 29551008 FJWVVLVVSPZPMU-UHFFFAOYSA-N 288.310 3.750 30 1 CHEF O=C(/C=C/c1ccc(-c2ccccc2)cc1Cl)NO 84759189 RFGRVGGOUDEXEH-CMDGGOBGSA-N 273.719 3.526 30 1 CHEF C=C1CN2[C@H]3CC[C@H]2[C@H]1[C@@H](c1ccc(Cl)cc1)C3 261167419 SFVKEKBNXMUWFU-XUWVNRHRSA-N 259.780 3.846 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(N)c(F)cc1C 587914717 CELBMUIRBFNJMS-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF C=C1CC[C@H]([N+](=O)[O-])[C@](C)(N=O)CC[C@@H]2[C@@H]1CC2(C)C 5741689 IXMGPRFXGAEAOT-GUIRCDHDSA-N 280.368 3.949 30 1 CHEF C=CCC=CCC=CC=C[C@H](O)CCCCC(=O)O 2356486767 CZGIKANMUWRLIP-HNNXBMFYSA-N 264.365 3.627 30 1 CHEF CC1=CC(C)(C)C(O)=C(C(=O)C=Cc2ccccc2)C1=O 2356508615 KIZIGAFCOAZERX-UHFFFAOYSA-N 282.339 3.636 30 1 CHEF CC1(C)C(=O)CC[C@]2(C)[C@H]3CCC(=O)C=C3CC[C@@H]12 199878611 VGYAJEXWVMZZIR-GRDNDAEWSA-N 260.377 3.697 30 1 CHEF C[C@@H](Oc1ccc(F)cc1)c1nc2ccc(C#N)cc2[nH]1 587168965 OWBCBIMVGTVRFS-SNVBAGLBSA-N 281.290 3.714 30 1 CHEF Cc1ccc(C(=O)/C=C\c2nc3cc(Cl)cnc3[nH]2)cc1 587965517 AVEGVBMZIZVLSS-SREVYHEPSA-N 297.745 3.816 30 1 CHEF N#Cc1cccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c12 587115441 OVQDUUZOCCZSGM-UHFFFAOYSA-N 288.232 3.515 30 1 CHEF N#Cc1cccc(O[C@H](c2ccccc2)C2CCNCC2)c1 13530854 UPOLKOFRKCTCHD-LJQANCHMSA-N 292.382 3.678 30 1 CHEF COC(C)(C)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 14454464 FPFGCIHDTIGJQG-UHTWSYAYSA-N 250.382 3.753 30 1 CHEF C[C@@]1(Cc2cccc(C#N)c2)C(=O)Nc2c(Cl)cccc21 61907158 NIHXUWSHQCJCAM-KRWDZBQOSA-N 296.757 3.664 30 3 CHEF CCCc1nc2ccc(/N=C(\O)CC(C)(C)C)cn2n1 74387249 DZNSFXOWEOEDPM-UHFFFAOYSA-N 274.368 3.706 30 3 CHEF CCCCC(=O)/C=C(\O)CCc1ccc(O)c(OC)c1 238783031 RMSJSPDQODBQIY-KAMYIIQDSA-N 278.348 3.535 30 1 CHEF C=CCc1cccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c12 587135126 UDFVXBCMSBNUKL-UHFFFAOYSA-N 285.297 3.819 30 1 CHEF CCCN1[C@@H](C)Cc2ccccc2[C@@]12CCC[C@@H]2C#N 963227547 JMWUZRCXWFQHHB-LESCRADOSA-N 268.404 3.862 30 1 CHEF Cc1ccc2c(c1)C(=O)C(O)=C(CCC(C)C)C2=O 27648431 QPSUQQMFCNGRAX-UHFFFAOYSA-N 258.317 3.622 30 1 CHEF C(=C/c1ccc2c(c1)OCO2)\C=N\c1ccccc1 103189661 KNXBUNGDFATASD-GHKDQAKYSA-N 251.285 3.831 30 1 CHEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OCCC)[C@@H]12 2356767037 MAJLUSFFALGPAB-BRWVUGGUSA-N 290.403 3.956 30 1 CHEF C=CCO[C@@H](CN1[CH]NC=C1)c1ccc(Cl)cc1Cl 2356868735 YJVJQTDSELKSLV-AWEZNQCLSA-N 298.193 3.733 30 1 CHEF CCOC(=O)/C=C\CCC/C=C\C(=O)c1ccccc1 73139956 NTTCEAGIOVZNDG-FOIMCPNXSA-N 272.344 3.715 30 1 CHEF Nc1ccc(/C=C/C(=O)c2ccc(OCCF)cc2)cc1 45254271 XLSWDBUPRBTTPA-XCVCLJGOSA-N 285.318 3.513 30 1 CHEF O=C1CCC=C1N1CCSc2ccc(C(F)(F)F)cc21 96906083 QYZREUQEERXAAC-UHFFFAOYSA-N 299.317 3.864 30 1 CHEF CC1(C)COc2c(-c3nc4ccc(C#N)cc4[nH]3)cccc21 586911568 ISHSOFUBHBRTER-UHFFFAOYSA-N 289.338 3.772 30 1 CHEF CCC/C(O)=C1\C(=O)C[C@H](c2ccccc2)C\C1=N\C 1779851110 HOFYYABHHOOFBI-OHFXMOGESA-N 271.360 3.816 30 1 CHEF Cc1cc(C#N)c(Nc2c(C)cccc2[N+](=O)[O-])s1 5582607 ITVDBRUIOXMNOZ-UHFFFAOYSA-N 273.317 3.888 30 1 CHEF C=CCCCCCCCC[C@H](O)C=C1C=CC(=O)O1 2356396038 ZILUHCQIRKRPBY-AWEZNQCLSA-N 264.365 3.651 30 1 CHEF N#Cc1cc(F)ccc1-c1nc2c(Cl)cccc2[nH]1 587157410 LAZQNFHPLFTBOE-UHFFFAOYSA-N 271.682 3.894 30 1 CHEF CS/C(C=[N+]([O-])O)=N\c1cccc2c1[C@H](C)CC2(C)C 169691094 ZWKCYXXZMPCHOR-JITTUONFSA-N 292.404 3.835 30 1 CHEF C=C[C@H](O)/C=C\C#CC[C@@H]1O[C@H]1CCCCCCC 100783617 AOXSLJSDFVRCQA-GMBWPGBZSA-N 262.393 3.611 30 1 CHEF endogenous,in-man COc1ccc2[nH]c3cc(O)c(C)cc3c2c1/C=C\C(C)=O 238784656 HYPPGTIXWMSNOS-PLNGDYQASA-N 295.338 3.946 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2oncc2c1 587907411 MBHGHYYEFWHEOQ-UHFFFAOYSA-N 283.714 3.890 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C#N)c1F 587916079 BNQRBUYGRYZRPY-UHFFFAOYSA-N 285.705 3.759 30 1 CHEF C=C(C)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818251 HAMBGUWLYAOCSP-SDBXPKJASA-N 284.172 3.740 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H](C)O)c1 587904790 XEOSNPCJCRDKOF-GFCCVEGCSA-N 286.758 3.802 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(F)c1O 587916946 ZGJCEHRAYKVLCB-UHFFFAOYSA-N 294.684 3.732 30 1 CHEF CC1=CCCc2c1ccc1c2C(=O)C(=O)C(C(C)C)=C1 13821921 VHACGKLOGFEKAM-UHFFFAOYSA-N 266.340 3.841 30 1 CHEF biogenic,in-vitro O=C(/C=C/C=C/c1cccnc1)/C=C/C=C/c1cccnc1 1857564407 IXKJTXDCKNDHLL-BYFFUFPCSA-N 288.350 3.885 30 1 CHEF Cc1c(/N=C\c2c[nH]c3ccccc23)cccc1C(=O)O 1857642117 FKDUOWHRQIWULA-NVMNQCDNSA-N 278.311 3.925 30 1 CHEF C=CCCCCC=CC#C[C@@H](O)CCCCCC(=O)O 2356437790 IAULKWACXKVOEP-MRXNPFEDSA-N 278.392 3.688 30 1 CHEF O=C(O)CC1(C/N=C/c2ccccc2)CCCCC1 103217786 MPSKJWWPSWMQNL-SFQUDFHCSA-N 259.349 3.531 30 1 CHEF C=CCOc1ccc(Oc2ccccc2)cc1[N+](=O)[O-] 29332800 VHMYRPKRJCFZHS-UHFFFAOYSA-N 271.272 3.952 30 1 CHEF Cc1cc2cc([C@](C)(C#N)c3ccccc3)ccc2[nH]c1=O 28102837 LYKNFOYGIIXQJH-LJQANCHMSA-N 288.350 3.666 30 1 CHEF CCC1=C(c2ccccc2)C(=O)c2cc(O)ccc21 26272049 JCKWZWWLAVGQQU-UHFFFAOYSA-N 250.297 3.909 30 1 CHEF C#CCCC(=O)c1ccccc1/C=[N+](\[O-])c1ccccc1 36387624 KXUAFPXYXQBMAD-RGEXLXHISA-N 277.323 3.544 30 3 CHEF C[C@@]1(CCCC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587504835 LLBNSTAYXZZXRP-GOSISDBHSA-N 283.371 3.983 30 1 CHEF C=C1[C@H]2C[C@]3(C[C@H]1OC(C)=O)[C@@H](CC[C@H]3C)C2(C)C 2356340659 UTZBRSREMTWJBB-FMNGTHHXSA-N 262.393 3.957 30 1 CHEF C=C1CCC[C@]2(C)CC[C@](O)(C(C)C)[C@H](OC(C)=O)[C@@]12C 2356377685 IOGKCWCSLWPEGF-TVFCKZIOSA-N 294.435 3.852 30 1 CHEF Cn1c(C#N)ccc1-c1ccc([C@@H](O)c2ccccc2)cc1 58512095 MPEVMKMVFAFHQA-IBGZPJMESA-N 288.350 3.645 30 1 CHEF CCCCCCC=CCCCC(=O)[C@@H]1CCOC1=O 2356801938 RVBYQJMXMJLEPG-AWEZNQCLSA-N 266.381 3.816 30 1 CHEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC(C)C 2356865886 WDFVSQBZEPVMME-JYJNAYRXSA-N 276.424 3.669 30 1 CHEF CCCCc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1 71342090 TUWKJYXUJISFEE-UHFFFAOYSA-N 297.333 3.687 30 1 CHEF C[C@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@@]43C)[C@H]1CC[C@@H]2O 253700230 JSCPJFKOQRKNTI-NHUKNTKWSA-N 288.431 3.879 30 1 CHEF CC(C)n1ccnc1/C=C/C(=O)/C=C/C=C/c1nccs1 1772614333 SCVZYGJXVSNDET-NKYSMPERSA-N 299.399 3.772 30 1 CHEF CCCC#CCCSc1ccccc1OC(C)=O 13782091 DWPABKWGLDPTEB-UHFFFAOYSA-N 262.374 3.898 30 1 CHEF in-vivo COc1ccc(Cl)cc1C#CCc1cc(C)cc(C)n1 587897969 CELQZXRRORYXTJ-UHFFFAOYSA-N 285.774 3.955 30 1 CHEF C=CCOC1=CC(=O)/C(=C/Nc2ccc(Cl)cc2)C=C1 104006240 AGTOUPXXCMZOJU-VAWYXSNFSA-N 287.746 3.861 30 3 CHEF CC1=C(O)C(C)(C)C(=O)C(=C(O)C=Cc2ccccc2)C1=O 2356466069 RIVKYPJYACDDOD-UHFFFAOYSA-N 298.338 3.522 30 1 CHEF C[C@@H]1CC[C@H]2[C@H]1[C@H]1[C@@H](CC[C@H]2CNCS)C1(C)C 2356824670 GWZDVUKFLKGRKC-ZAQNNHEOSA-N 267.482 3.808 30 1 CHEF C=C[C@H](CO)[C@@H]1CCN2C=Cc3c([nH]c4ccccc34)[C]2C1 2356849020 QBDOMAFOXQEVLE-ZIAGYGMSSA-N 293.390 3.539 30 1 CHEF C=C(C)[C@H](C)N(O)c1ncc(C(F)(F)F)cc1Cl 73196858 UTUSSEJEWHFWQY-ZETCQYMHSA-N 280.677 3.914 30 1 CHEF Brc1ccc(N=Cc2ccccn2)cc1 263592204 LTOKAWDMGFEDOZ-UHFFFAOYSA-N 261.122 3.595 30 3 CHEF N#Cc1cc(Cl)c2[nH]c(-c3cnc(Cl)s3)nc2c1 587023056 IRXNYAIFGOLYBY-UHFFFAOYSA-N 295.154 3.865 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc2ccccc2nn1 587913264 MAMXAKAPCNCYMJ-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF C=CCc1cccc2[nH]c(-c3ccc(F)cc3C#N)nc12 587158483 NDBNMINZFZLZKO-UHFFFAOYSA-N 277.302 3.969 30 1 CHEF N#C[C@H]1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587503741 IILPHZMBKHOEGX-KPZWWZAWSA-N 281.355 3.593 30 1 CHEF CC(=O)OC/C(C)=C1\C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C 14450506 CEWBGSRDSZRHHJ-PVPZKTMUSA-N 276.376 3.592 30 1 CHEF CC1=CC(=O)C[C@H](C)[C@]12CC[C@@H]([C@@]1(C)COC(C)(C)O1)C2 2356378504 MHKGRXHGSXALIB-JFTQMJAMSA-N 292.419 3.870 30 1 CHEF O=C(/C=C/C=C/CSc1cccc2ccccc12)NO 28566886 XGTBFUHSHWYQSH-JJDPJMAVSA-N 285.368 3.550 30 1 CHEF Cc1cccc(OCC(=O)c2coc3cc(C#N)ccc23)c1 587278543 INVROMLDQZKRJJ-UHFFFAOYSA-N 291.306 3.875 30 1 CHEF N#Cc1cnc2[nH]ccc(-c3ccc(Cl)cc3)c1-2 1236090514 CFBSDXZYGNDXOR-UHFFFAOYSA-N 253.692 3.707 30 1 CHEF CCCC#CC#CCCC=CC=CC(=O)N1CCCCC1 2356449722 VYENVEBBWALSJT-UHFFFAOYSA-N 283.415 3.698 30 1 CHEF COc1ccc(/N=C/c2c(O)[nH]c3ccccc23)cc1OC 101509014 LMGWAAJVIRQZTB-VCHYOVAHSA-N 296.326 3.641 30 1 CHEF CCCCOc1ccc([C@H](C(C)C)N(O)C(C)=O)cc1 26145290 RAUASDLVGNDNQY-INIZCTEOSA-N 279.380 3.800 30 1 CHEF C=C(C(=O)O)[C@@H]1CC=C(C)C[C@H](OC(C)=O)C=C(C)CC1 2356603227 CMJHWCARRCOTJH-CVEARBPZSA-N 292.375 3.642 30 1 CHEF CCCC#CC#CCC/C=C/C=C\C(=O)N1CCCCC1 238787698 VYENVEBBWALSJT-JLEYVSIISA-N 283.415 3.698 30 1 CHEF CON=C(c1ccon1)c1ccccc1Oc1ccccc1 472780369 ZGQXXWDICOMABG-UHFFFAOYSA-N 294.310 3.866 30 1 CHEF COc1cc(C(=O)c2coc3cc(C#N)ccc23)ccc1C 587279224 PDWZQAXUAWBUPY-UHFFFAOYSA-N 291.306 3.853 30 1 CHEF N#Cc1c(-c2cc(F)ccc2F)[nH]c2cc([N+](=O)[O-])ccc12 587645826 DZZLSBJAILGDTP-UHFFFAOYSA-N 299.236 3.893 30 1 CHEF N#Cc1cc2nc(-c3cc4c(s3)CCC4)[nH]c2cc1C#N 587036576 GLUOBNGNKPEHOL-UHFFFAOYSA-N 290.351 3.523 30 1 CHEF COc1ccc(Cl)cc1C#CCc1cccc(C#N)c1F 587916291 IOBGQUWCHGKZLY-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF Cc1cnc2[nH]c(-c3cccc([C@@H](C)C#N)c3)nc2c1 587189219 ZXFCQMHEZSUCCF-NSHDSACASA-N 262.316 3.560 30 1 CHEF CCCN1[C@@H](C)Cc2ccccc2[C@]12CCC[C@@H]2C#N 963227550 JMWUZRCXWFQHHB-YXJHDRRASA-N 268.404 3.862 30 1 CHEF C=CCOc1ccc(Cl)c(Cl)c1[C@@H]1C[C@H]1CN 653709040 NIRYNOFKOSIMDQ-DTWKUNHWSA-N 272.175 3.620 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2C[C@@H]2N)cc1 587906408 DQYPSRSYFQVHES-IRXDYDNUSA-N 297.785 3.563 30 1 CHEF N#Cc1ccc2nc(-c3ncccc3C(F)(F)F)[nH]c2c1 587107652 DNVSYSVUJQZASY-UHFFFAOYSA-N 288.232 3.515 30 1 CHEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(C1CCCCC1)O2 587387495 SQCPFSSRGUDWLI-GOSISDBHSA-N 298.386 3.775 30 1 CHEF O=C1C=C(Sc2ccccc2)C(=O)c2ccccc21 26017756 YRZIOOUBKJSECZ-UHFFFAOYSA-N 266.321 3.742 30 1 CHEF COc1cccc(/C=C/C(=O)c2c(OC)cccc2OC)c1 29053520 FLGSASWVFGKHNQ-ZHACJKMWSA-N 298.338 3.609 30 1 CHEF C=C1[C@H]2[C@H]3[C@@H](C(C)C)CC[C@@H](C)[C@]23C[C@H]1OC(C)=O 2356456399 BSGDRMJQSPMYLV-NBYNOWDBSA-N 262.393 3.813 30 1 CHEF COc1cccc(/C=C2\CC[C@H](CN3CCCCC3)C2=O)c1 36451539 QHRMNPBJNNYZML-NWNNTGRJSA-N 299.414 3.544 30 1 CHEF CNCc1csc(C#Cc2cc(Cl)ccc2OC)c1 587918844 LEJPEWHBNAUSQH-UHFFFAOYSA-N 291.803 3.529 30 1 CHEF Cc1sc2c(c1C)CCN[C@@H]2c1cc(F)cc(C#N)c1 963007089 GICWEKACEFGPQR-OAHLLOKOSA-N 286.375 3.611 30 1 CHEF C=C1C2=Nc3ccccc3[C@]23CCN2CC(=CC)[C@H]1C[C@@H]23 2356458344 KFXIUXCXSKTCNK-YJLNNSPDSA-N 276.383 3.621 30 1 CHEF CC[C@@]12CCC(=O)C(Cl)=C1c1ccc3[nH]ncc3c1C2 34633805 BNTJUODTMMDJNM-INIZCTEOSA-N 286.762 3.828 30 1 CHEF N#Cc1ccc(Oc2cccnc2)c(Oc2cccnc2)c1 73297863 ZGHFLZVAINXNBM-UHFFFAOYSA-N 289.294 3.933 30 1 CHEF CC(=O)O[C@@H]1C[C@H](C)[C@]2(CC=C(C)C(=O)C2)[C@@H]1C(C)C 257471103 LDEHIZSFHFOEKN-WBQNTZJQSA-N 278.392 3.526 30 1 CHEF endogenous,in-man C[C@]12CCC(=O)C=C1CCC[C@@H]2[C@@H](O)c1ccccc1 28389465 NUZXUYJMSDKMTH-SQNIBIBYSA-N 270.372 3.816 30 1 CHEF C=C1[C@H]2[C@H](C[C@H]1OC(C)=O)C[C@]1(C)CCC(C)(C)[C@H]21 2356721542 IHWUYFCEAFFNMA-KDEOKCCVSA-N 262.393 3.957 30 1 CHEF O=C1C=Cc2ccccc2/C1=C/NC1CCCCC1 100437398 NWRUWFGWTLFPPZ-VBKFSLOCSA-N 253.345 3.546 30 3 CHEF C#Cc1ccc2[nH]c(=S)n3c2c1CN(C=C(C)C)[C@@H](C)C3 101630123 IIIWVJXRUFDJEN-LBPRGKRZSA-N 297.427 3.808 30 1 CHEF CC1=C(CC(C)(C)O)C(=O)[C@]2(C)CCC[C@]2(C)C1 2356598658 WZZYQRAVLUJPDZ-CVEARBPZSA-N 250.382 3.633 30 1 CHEF O=C(/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1 96906497 BKOOGPJYPVGVMG-PKNBQFBNSA-N 282.339 3.703 30 1 CHEF CC(C)[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)O 653702428 OCRRIRFUUYIWHD-UGAMVUFGSA-N 265.740 3.533 30 1 CHEF Cc1cc(C(=O)c2coc3cc(C#N)ccc23)ccc1F 587277928 IBRACNLUKGAPNA-UHFFFAOYSA-N 279.270 3.983 30 1 CHEF CCC/C(O)=C1\C(=O)C[C@H](c2ccccc2)C\C1=N/C 1779851108 HOFYYABHHOOFBI-LPIGPDPYSA-N 271.360 3.816 30 1 CHEF C=C(C(=O)O)[C@H]1CC=C(C)C[C@H](OC(C)=O)C=C(C)CC1 2356603228 CMJHWCARRCOTJH-HOTGVXAUSA-N 292.375 3.642 30 1 CHEF C#Cc1ccc(NC(=O)OCC[Si](C)(C)C)cc1 473170908 SMPCUMIIYVEQFT-UHFFFAOYSA-N 261.397 3.555 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OCC2 587907007 AQHGLGFLFOTALE-UHFFFAOYSA-N 284.742 3.683 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)ns1 587920218 FLFIJLQTKCGGEO-UHFFFAOYSA-N 263.749 3.513 30 1 CHEF C=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1CCCO 1772597005 YDZWJVRMMJVPDR-CABCVRRESA-N 268.397 3.607 30 1 CHEF Cc1cc2c(c3c1c1ccccc1n3C)C(=O)C=CC2=O 1630771 PHQKWTSPLGTTCW-UHFFFAOYSA-N 275.307 3.575 30 1 CHEF CCCCCCCCC[C@]1(CO)CC[C@H](C)C(=O)O1 86025513 OEXPVULGTKWKEH-GOEBONIOSA-N 270.413 3.831 30 1 CHEF CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 95577847 AAJCCATVSUSRCY-MDWZMJQESA-N 295.382 3.523 30 1 CHEF C=CCOc1ccc(Cl)c(Cl)c1[C@@H]1C[C@@H]1CN 653709042 NIRYNOFKOSIMDQ-RKDXNWHRSA-N 272.175 3.620 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)cc1F 587916065 BHXDLPHHLZGESM-UHFFFAOYSA-N 288.705 3.700 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1C#N 587914841 HZGHNPPCYIPSHH-UHFFFAOYSA-N 285.705 3.759 30 1 CHEF CCC(C)(C)c1[nH]c2cc([N+](=O)[O-])ccc2c1C#N 587646714 IOEHQLAERTVSOM-UHFFFAOYSA-N 257.293 3.635 30 1 CHEF Cc1sc2c(c1C)CCN[C@]21CCc2c(C#N)cccc21 963016713 ZTUISZIOEDVKAQ-SFHVURJKSA-N 294.423 3.572 30 1 CHEF CC1=C(C)C(=O)c2c(cc3ccc4ccccc4n23)C1=O 1618305 FRRDOQWLHDYYAT-UHFFFAOYSA-N 275.307 3.808 30 1 CHEF Cc1ccc(/N=C2\C(Cl)=C(O)O[C@H]2OC(C)C)cc1 102874808 QHLIHVRFLLRYBL-RGHBXIHOSA-N 281.739 3.815 30 1 CHEF N#Cc1cccc2nc(CSCc3ccsc3)[nH]c12 587025702 MYMWQWZUACELPA-UHFFFAOYSA-N 285.397 3.929 30 1 CHEF Cc1ccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2n1 587066725 GQAOUAIOOLORCV-UHFFFAOYSA-N 281.746 3.628 30 1 CHEF CC1(C)CCC(=O)/C(=C\C=C\c2ccccc2)C1=O 169322428 RBNSWLNFYKCKMW-UYQSWCAZSA-N 254.329 3.584 30 1 CHEF C#CCN[C@H]1CCc2c(OCCc3ccccc3)cccc21 1857629438 NTZHVXRZGNYLJY-IBGZPJMESA-N 291.394 3.518 30 1 CHEF COc1cc(-c2nc(-c3ccc(C#N)cc3)cs2)ccn1 30447476 KRNLHLLOEKYPKH-UHFFFAOYSA-N 293.351 3.752 30 1 CHEF CCCCN(CC#N)Cc1coc(-c2ccc(F)cc2)n1 72181714 NQYRSLCNFVBJEP-UHFFFAOYSA-N 287.338 3.606 30 1 CHEF C/C=C/C=C\C#C/C=C\C=C/CCCCOC(C)=O 238789307 VKYKSKXCKNSITK-WBQSIOEISA-N 258.361 3.968 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3ccc(C#N)cc3[nH]2)c1 587187948 MOAVNKIQQNNUBP-LLVKDONJSA-N 272.311 3.729 30 1 CHEF N#Cc1ncc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)s1 587022618 SBVIUIPWJLIMDN-UHFFFAOYSA-N 294.261 3.577 30 1 CHEF C=CCc1cc(-c2ccc3c(c2)OCO3)ccc1O 1857612877 QZTADGUMTLXPRS-UHFFFAOYSA-N 254.285 3.516 30 1 CHEF C=CCCCC/C=C/C=C/C#CC#C/C=C/CC(=O)OC 14616824 TYFCMSPPVAIFCP-LXIBMNCBSA-N 282.383 3.971 30 1 CHEF Cc1ccc2c(c1)C/C(=C\c1ccccc1C(=O)O)C2=O 17261094 QVGYIUBIQRLKJI-NTEUORMPSA-N 278.307 3.516 30 1 CHEF CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/c1cccc(C)n1 1857758869 GLYSOLKCFGRMRJ-RVFKBGNKSA-N 295.386 3.853 30 1 CHEF C=C(C)c1ccc([C@H]2C[C@H]3CC[C@@H](N3)[C@H]2C(=O)CC)cc1 100771818 MKXUKRGNCYWSRF-MTNOOBJLSA-N 283.415 3.923 30 1 CHEF Cc1nc(C#Cc2ccc(-c3ccccc3)nc2)cs1 28370057 OUYHNXKLIHUODF-UHFFFAOYSA-N 276.364 3.913 30 1 CHEF in-vivo N#Cc1ccc(Oc2cccnc2)cc1Oc1cccnc1 73297856 YGUVDVWGNNPMHH-UHFFFAOYSA-N 289.294 3.933 30 1 CHEF C[C@H](C#N)[C@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587503998 JIMISLGLELPPKX-BLVKFPJESA-N 295.382 3.839 30 1 CHEF CCCCCCCCCC[C@H]1C[C@H](CCO)C(=O)O1 685935593 WTYOCFGPMRJBIX-GJZGRUSLSA-N 270.413 3.831 30 1 CHEF biogenic,in-vitro O/N=C/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 165471338 WLQWUQJCUCSLTE-LAZPYJJCSA-N 271.160 3.727 30 1 CHEF [N-]=[N+]=Nc1c(N2CCOCC2)c(Cl)nc2ccccc12 17253748 FQPHMWRMTQEVKI-UHFFFAOYSA-N 289.726 3.667 30 1 CHEF N#Cc1ccc(-c2ccc(O)cc2)cc1C(F)(F)F 28825056 JDHUDWCHCQEQBK-UHFFFAOYSA-N 263.218 3.950 30 1 CHEF Cc1cc2nnc3c4ccccc4c(C#N)n3c2cc1C 148416650 KMKAYTILIGBLJR-UHFFFAOYSA-N 272.311 3.524 30 1 CHEF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4[C@H]5O[C@H]5CC[C@@]43C)[C@@H]1CC[C@@H]2O 263591530 KZPYFZKJJONAHZ-YFOXYWKBSA-N 290.447 3.767 30 3 CHEF N#Cc1cc(Cl)c2[nH]c(-c3occ4c3CCC4)nc2c1 586905126 GZXIWFVESYUFMT-UHFFFAOYSA-N 283.718 3.837 30 1 CHEF COc1ccc(Cl)cc1C#CCc1cccc(F)c1C#N 587914640 AMOWJNWHHAOCOA-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF Cc1cc(Cl)cc2c(C#N)c([C@H]3CCCOC3)[nH]c12 587624309 GLWTYMLKPGAZLE-JTQLQIEISA-N 274.751 3.895 30 1 CHEF CCCc1c(O)ccc2c1O[C@](CC#N)(C(C)C)CC2=O 587471010 XTPATTTYUIMDEU-KRWDZBQOSA-N 287.359 3.618 30 1 CHEF C#CCC1(c2nc3ccc(C(=O)OC)cc3[nH]2)CCCCC1 586877602 GOZZWOMLYNTFLL-UHFFFAOYSA-N 296.370 3.575 30 1 CHEF CN(C)CCC#Cc1c2c(nc3ccccc13)CCCCC2 13533647 XFKNYTIQFXCRHV-UHFFFAOYSA-N 292.426 3.807 30 1 CHEF C=CCN1CC[C@]23CCCC[C@@H]2[C@@H](Cc2ccc(O)cc23)C1 169322218 TWQISGXQFKGQFZ-ILZDJORESA-N 297.442 3.884 30 1 CHEF C(=N/Nc1nncc2ccccc12)\c1ccc2ccccc2n1 1857643430 XYMVNZXZLVGORR-UDWIEESQSA-N 299.337 3.624 30 1 CHEF C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCC#N 100871144 ZBXVPKYRDYUGBD-ZMYBRWDISA-N 298.430 3.610 30 1 CHEF CC(C)(O)C=Cc1ccc2[nH]cc(C[C@H]3OC3(C)C)c2c1 2356582202 XGVSTWLICQYKIZ-MRXNPFEDSA-N 285.387 3.672 30 1 CHEF CC(NCCC1=CCCCC1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356633276 SKTIPNHCNOKTSS-YOEHRIQHSA-N 273.420 3.986 30 1 CHEF CCCCCCCCCCCCC(=O)NCCN(C)C 36177021 YYIRNGGGBALUBB-UHFFFAOYSA-N 284.488 3.975 30 1 CHEF C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]21C 261494559 BFPYWIDHMRZLRN-LASHMREHSA-N 296.410 3.613 30 1 CHEF world COc1ccc(Cl)cc1C#Cc1cc(C)[nH]c2nccc1-2 587911522 VAYMKRUOGQABGZ-UHFFFAOYSA-N 296.757 3.885 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(C)c(F)c1 587916855 SOTZVMSFMUBKMR-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF C=CCOCCC=C1c2ccccc2[C@H](OC)[C@H]1C 1857623269 XNZDUOBXSCICTB-SUMWQHHRSA-N 258.361 4.000 30 1 CHEF C=CCSc1nc(-c2cccc(OC)c2)ccc1C#N 4075033 GBDVADFOYHMJDG-UHFFFAOYSA-N 282.368 3.907 30 1 CHEF N#Cc1cc(F)cc(C(=O)Nc2cccc(Cl)c2)c1 58523699 FNDUFJARTKDXEF-UHFFFAOYSA-N 274.682 3.603 30 1 CHEF in-vivo N#Cc1c(-c2ccccc2O)cc(-c2ccsc2)nc1N 45319680 QGXXVRYZPBMLGC-UHFFFAOYSA-N 293.351 3.637 30 1 CHEF CCCCCCCCC/C=C\CC/C=C/[C@H](O)[C@@H](N)CO 84643231 RTQVJTLVVBJRJG-BHSGCIKGSA-N 297.483 3.700 30 1 CHEF CCCCCC#C[C@H]1NCCc2ccc(F)c(C)c21 962296337 GABQULLJJWPSGY-MRXNPFEDSA-N 259.368 3.905 30 1 CHEF Clc1ccc(/C=N/c2nnc(-c3cccnc3)o2)cc1 1857594335 BPLKICTZHXZIOZ-CAOOACKPSA-N 284.706 3.536 30 1 CHEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 3977994 BFPYWIDHMRZLRN-WPVAHCMFSA-N 296.410 3.613 30 3 CHEF in-man C=C1C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1 103267773 VLJQNNIXUWORNH-JKSUJKDBSA-N 250.297 3.625 30 1 CHEF C=C1CC[C@@H](C)[C@@](C)(CCC(=O)O)CC=CC=C1C(=O)O 2356686758 REJAAYKOPDSYHA-CXAGYDPISA-N 292.375 3.801 30 1 CHEF CCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](N)CO 84643241 QFTGJVWBKDHFND-NDZBKKTDSA-N 299.499 3.924 30 1 CHEF COc1cc(O)ccc1/C=C/C1=CC(=O)[C@H]2C[C@@H]1C2(C)C 96931816 VRIVRMZLLMTCLU-SSBHQGKESA-N 284.355 3.585 30 1 CHEF COc1cc(/C=C/C2=CC(=O)[C@H]3C[C@@H]2C3(C)C)cc(OC)c1 96931804 BSOPQAHIJXSJER-LZCSOBMZSA-N 298.382 3.888 30 1 CHEF C=CCn1cc(S(=O)(=O)c2ccccc2)c2ccccc21 621431192 CBAVEAHQJCQOCA-UHFFFAOYSA-N 297.379 3.660 30 1 CHEF COc1ccc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c2c1 587964825 COLUOXUPQZKTSO-MDZDMXLPSA-N 292.338 3.776 30 1 CHEF CC(C)[C@@](C)(C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1 103166757 PDJMWCBBXJCKIT-IAQYHMDHSA-N 278.783 3.703 30 1 CHEF CCCCCCCC1=C(O)C(=O)c2scnc2C1=O 53683118 CAPIRLKYURUNFL-UHFFFAOYSA-N 279.361 3.695 30 1 CHEF in-vivo C=C[C@](C)(O)C[C@@H](C=C(C)CCC=C(C)C)OC(C)=O 2356472021 IOYFHYVFUVDQFC-SJORKVTESA-N 280.408 3.938 30 1 CHEF N#Cc1cc2ccc(F)cc2n2c1nc1ccccc12 49807546 JCZMSNPZFWAORI-UHFFFAOYSA-N 261.259 3.651 30 1 CHEF CC[C@@]1(O)CC(C)(C)c2cc(-c3ccc(C#N)n3C)ccc21 45315408 RXTQWWQEXOQALH-LJQANCHMSA-N 294.398 3.843 30 1 CHEF COc1ccc2c(NN=Cc3cccc(F)c3)ccnc2c1 253683064 KOKCWEQHXFASOM-UHFFFAOYSA-N 295.317 3.829 30 1 CHEF COc1cccc(CC#Cc2cc(Cl)ccc2OC)c1 587897946 BGAZRPZGSAIBLJ-UHFFFAOYSA-N 286.758 3.951 30 1 CHEF FC(F)(F)c1cccc2nc(C#Cc3ccccc3)[nH]c12 587952927 BWKULRDBWDLNAT-UHFFFAOYSA-N 286.256 3.982 30 1 CHEF COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1 14779988 TZEQDSMFACWASC-MDZDMXLPSA-N 298.338 3.619 30 1 CHEF endogenous,in-man C=CCCON(C(=O)OC(C)(C)C)c1ccccc1 1858648 GUKTYOXQDWHXTQ-UHFFFAOYSA-N 263.337 3.936 30 1 CHEF CC(C)[C@@H](C#N)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587507866 UIOVTNLZXHQENO-NVXWUHKLSA-N 283.371 3.695 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(Cl)c1 587904579 QRLYFRVSYRDCQB-UHFFFAOYSA-N 292.165 3.984 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(F)c(Cl)c1 587917975 XNDKFIDSODVDEO-UHFFFAOYSA-N 296.128 3.936 30 1 CHEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(C(C)C)cc1 2356560112 SISDLZTWGOSCLQ-HOJAQTOUSA-N 298.474 3.796 30 1 CHEF CC=C1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1CC=O 2356563753 BPOHSWSDHJBBKX-KDOFPFPSSA-N 294.398 3.622 30 1 CHEF C=C(CC=CC(C)(C)OC)[C@@H]1CC[C@](C)(O)[C@H]1C 2356697424 HTNDNQJJZRJOCV-DZKIICNBSA-N 252.398 3.711 30 1 CHEF CC(/C=C/c1ccc(O)cc1)=NNc1ccccc1 254019133 ULOARKXXWIYQHW-VTFOCUPDSA-N 252.317 3.893 30 1 CHEF CCCC[C@H](C=C1C(=O)CC[C@@H]1CC(=O)OC)CC 1857775120 PLFVKHNFFBLBAJ-CHWSQXEVSA-N 266.381 3.671 30 1 CHEF COC1=CC(=O)C[C@@H](CCc2ccc3c(c2)CCC3)C1 1772623710 SDRTXEFFSYYMOW-CQSZACIVSA-N 270.372 3.617 30 1 CHEF C(#Cc1cncc(OCC2CCC2)c1)c1ccccc1 103281526 IMFDMIVNQKDGNA-UHFFFAOYSA-N 263.340 3.660 30 1 CHEF C[C@]12CCCCC1=CC(=O)[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 253700227 JSCPJFKOQRKNTI-DYRALMAWSA-N 288.431 3.879 30 1 CHEF N#Cc1c(F)c(F)c2c(c1C#N)Oc1ccccc1O2 1772652782 QSCCUIQMQGWNPN-UHFFFAOYSA-N 270.194 3.606 30 1 CHEF CC(C)[C@@H]1/C(=N/O)C[C@H](c2ccco2)N[C@@H]1c1ccco1 169315638 NDKVMQZWCKPDQP-ITLYJWTASA-N 288.347 3.751 30 1 CHEF O=C1/C(=C/c2ccc(F)cc2F)Oc2ccccc21 169347369 LWBMUNCBJIJENC-AUWJEWJLSA-N 258.223 3.581 30 1 CHEF C=CC1(c2ccc(-c3ccccc3)cc2)OCCO1 1644407 HYGNNRLZNCREHV-UHFFFAOYSA-N 252.313 3.739 30 1 CHEF C[C@@H](NC(=O)[C@H](C#N)C1CCCC1)c1ccc(Cl)cc1 34363488 TVTBJQKDDBOBMM-IAQYHMDHSA-N 290.794 3.847 30 1 CHEF CCCC[C@]12CCC(=O)C(C)=C1c1ccc3n[nH]nc3c1C2 34004012 VOKUMQGNXZJKDV-GOSISDBHSA-N 295.386 3.827 30 1 CHEF C=C[C@@H](CC(=O)c1ccc(OC)cc1)c1cccc(O)c1 84652310 QPJVZLUXWKDPAT-ZDUSSCGKSA-N 282.339 3.943 30 1 CHEF CC1(C)CC(=O)c2cc(C#Cc3ccccc3)cnc2C1 96274161 HSCOCLLZCMGPKB-UHFFFAOYSA-N 275.351 3.637 30 1 CHEF C[C@@H](C#N)c1c(-c2cccnc2)[nH]c2cc([N+](=O)[O-])ccc12 587648271 AWVQCMKFGZQVJE-JTQLQIEISA-N 292.298 3.765 30 1 CHEF N#C[C@@H]1CCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587506970 PKRLZRRFCGPIBS-BFUOFWGJSA-N 295.382 3.983 30 1 CHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(F)c(F)cc2[nH]1 587190939 LPJYTJRTZYLBFJ-VIFPVBQESA-N 299.280 3.853 30 1 CHEF C#C[C@]1(O)CC[C@H]2C[C@H]3c4ccc(O)cc4CC[C@H]3C[C@@]21C 169338144 KWRUXUVPCVVYEG-ZVMONYEMSA-N 296.410 3.613 30 1 CHEF CCCC/N=C(\S)N/N=C/C1=CC[C@@H]2C[C@@H]1C2(C)C 101742351 RBONDYNPJMCCMG-ZMRQWQKBSA-N 279.453 3.640 30 1 CHEF C=C[C@@H]1CC2=C(O)C(=O)C3=C(CCCC3(C)C)C2=CC1=O 2356323674 DNCRAHGGYRUQBA-SNVBAGLBSA-N 284.355 3.589 30 1 CHEF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@]2(C)C(=C)CC[C@]12C 2356579806 FFDIYXPONXMIJM-NHMCJKAESA-N 260.377 3.877 30 1 CHEF COC1=CC(=O)C=C(/C=C2\CCC[C@H]3CCCC[C@H]23)C1=O 43307904 GHGGSEOJMIIUDQ-NGOVVIEOSA-N 286.371 3.512 30 1 CHEF CC1=C(O)C(C)(C)C(=O)/C(=C(O)\C=C\c2ccccc2)C1=O 146756186 RIVKYPJYACDDOD-LBSPPQMYSA-N 298.338 3.522 30 1 CHEF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cccc(C#N)c2[nH]1 587148943 FCAJJEBEOFKINJ-SECBINFHSA-N 299.280 3.853 30 1 CHEF N#C[C@H](c1ccc(O)cc1)[C@@H](CCF)c1ccc(O)cc1 13674164 AGKNEWCHSUUALJ-DLBZAZTESA-N 285.318 3.848 30 1 CHEF O=C1C=C(c2ccccc2Cl)c2ccccc2C1=O 13862812 WQPLUMZSCRFREI-UHFFFAOYSA-N 268.699 3.537 30 1 CHEF C=CCOCC/C=C1/c2ccccc2[C@H](OC)[C@H]1C 7992387 XNZDUOBXSCICTB-KWLMPMGGSA-N 258.361 4.000 30 1 CHEF C=C[C@]1(CO)C=C2[C@@H](CC1)[C@@]1(C)CCCC(=C)[C@H]1C[C@H]2O 2356524542 IUZINAVFFVNRAB-FVVUREQNSA-N 288.431 3.615 30 1 CHEF CCC(CC)[C@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1 587387246 OZOGMMOCKOERQX-KRWDZBQOSA-N 286.375 3.631 30 1 CHEF N#Cc1cccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885004 SOCXYLBJZDLUBL-DGBRYZOVSA-N 277.371 3.902 30 1 CHEF C=CCc1cc(C(C)=O)c(OC)cc1OCCCCC#N 13650596 MCHVDNGWEVGXLA-UHFFFAOYSA-N 287.359 3.699 30 1 CHEF Cc1ccc2c3c(cc4c2c1CCO4)C(C)(C)C(=O)C=C3 15169825 FJVBIZGHLIPZNJ-UHFFFAOYSA-N 278.351 3.957 30 1 CHEF N#Cc1ccc(CC[C@H]2CCc3ccccc3N2)cc1 1857564314 MMUFUQSJMLNYFX-KRWDZBQOSA-N 262.356 3.918 30 1 CHEF O=C1C=Cc2ccc(Br)c3cccc1c23 225860 ZLIMLSHIOASQSG-UHFFFAOYSA-N 259.102 3.812 30 1 CHEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc2ccccc12 59701886 URLPUIFVZSVAFC-QGZVFWFLSA-N 280.371 3.609 30 1 CHEF CCOC(=O)[C@]1(CCCCCCc2ccccc2)CO1 40631824 GBSVSYCJNXLAIH-KRWDZBQOSA-N 276.376 3.512 30 1 CHEF CC[C@H](C/C(=N\O)c1ccncc1)c1ccc(N(C)C)cc1 96273747 OFETYZWEDLNTKJ-NXHAUGRDSA-N 297.402 3.910 30 1 CHEF Cc1cncc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586900704 DSKCPCRCWRXRIR-UHFFFAOYSA-N 299.333 3.926 30 1 CHEF COc1cccc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c12 587965167 HVLJTVOMFJELNZ-KHPPLWFESA-N 292.338 3.776 30 1 CHEF C#Cc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905284 OTPCNCFOXIIYMY-UHFFFAOYSA-N 266.727 3.730 30 1 CHEF C=CC/C=C\C/C=C\C=C\C(=O)CCCCC(=O)O 14454669 DIIBNWCJZOLAKP-WMVXGQCCSA-N 262.349 3.835 30 1 CHEF CCCCCCCN(C)C(=O)Nc1nc2ccccc2[nH]1 169333044 JLOSULCRLSIZGW-UHFFFAOYSA-N 288.395 3.997 30 1 CHEF CNc1oc(-c2ccc(-c3ccccc3)cc2)nc1C#N 169345938 PLQQHHKXDWFPAR-UHFFFAOYSA-N 275.311 3.922 30 1 CHEF C=C1CN2[C@@H]3CC[C@@H]2[C@@H]1[C@@H](c1ccc(Cl)cc1)C3 169361720 SFVKEKBNXMUWFU-FPCVCCKLSA-N 259.780 3.846 30 1 CHEF CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1ncccn1)C2 1857547904 QSJLCFJDPSXANZ-BQRJLUARSA-N 289.448 3.856 30 1 CHEF Cc1ccc(O)c(/C(=N/O)c2ccc(Cl)cc2)c1 101508256 LCTYUYIQNJOJKI-JQIJEIRASA-N 261.708 3.581 30 1 CHEF O=[N+]([O-])c1ccc(Cl)cc1N/N=C/c1cccs1 6513096 BWUFIHVCRJIXQG-NTUHNPAUSA-N 281.724 3.756 30 1 CHEF O=C(/C=C/c1ccccn1)c1nc2ccccc2s1 653745132 LAUFXUGOVUVUNL-CMDGGOBGSA-N 266.325 3.587 30 1 CHEF CC(=O)OC/C(C)=C/CC[C@@H](C)[C@@H]1CCC(C)=CC1=O 13377266 LBPHJZYAXMUWEP-NZTAJPAGSA-N 278.392 3.838 30 1 CHEF C=CCc1cc(C(=O)c2cccs2)cc2c1OC(=O)[C@@H]2C 101223744 LFTYQXZZCPDRCD-SNVBAGLBSA-N 298.363 3.730 30 1 CHEF CCCCCCCCCCCCCC[C@@H]1N[C@H](CO)[C@H]1O 43574775 VJAWFIMGECOXKZ-KSZLIROESA-N 299.499 3.771 30 1 CHEF N#Cc1c(-c2cccc(F)c2)[nH]c2cccc(F)c12 587634289 FYOADBQYFMKYIY-UHFFFAOYSA-N 254.239 3.985 30 1 CHEF COc1ccc(Cl)cc1C#Cc1[nH]cc(C(C)=O)c1C 587912749 XUKQCXJXVDOHTQ-UHFFFAOYSA-N 287.746 3.588 30 1 CHEF N#Cc1ccc2nc(CNc3ccccc3Cl)[nH]c2c1 587062487 UEUCASZSNXPSFV-UHFFFAOYSA-N 282.734 3.700 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)nc(C)c1 587905150 MZRITGXKTDKALD-UHFFFAOYSA-N 271.747 3.760 30 1 CHEF CCCCc1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C 6718480 AMWJWNGZJFBVCS-UHFFFAOYSA-N 282.339 3.917 30 1 CHEF N#C[C@H](Cc1ccc(O)c(CCCF)c1)c1ccc(O)cc1 40835647 FDGNDVDRKKRSDC-INIZCTEOSA-N 299.345 3.850 30 1 CHEF CCCCCCCCCOC(=O)c1cc(O)cc(O)c1O 44201744 ROUPBSQYJICTCX-UHFFFAOYSA-N 296.363 3.711 30 1 CHEF C#C/C=C\C[C@H]1CCC[C@@H]2N[C@@H](C/C=C/C#C)CC[C@@H]21 238788465 SDLIYKTUOJRBTB-BPCQQFEYSA-N 267.416 3.682 30 1 CHEF Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1 96914995 CMGHNXGRRBNDCU-FPYGCLRLSA-N 273.719 3.524 30 1 CHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(F)cc(F)c2[nH]1 587190523 JQAKNXUQEFKPCL-VIFPVBQESA-N 299.280 3.853 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(N)c(F)cc1F 587915344 LHZMXOKWHAGPJE-UHFFFAOYSA-N 293.700 3.609 30 1 CHEF C=C1CCCc2c1ccc1c2C(=O)C(=O)C(C(C)C)=C1 14591462 LZQLPNKJTUROMD-UHFFFAOYSA-N 266.340 3.841 30 1 CHEF biogenic,in-vitro CC1(C)OC(=O)Nc2ccc(-c3ccc(C#N)o3)cc21 26284338 WRAWKFUWOAFTDQ-UHFFFAOYSA-N 268.272 3.615 30 1 CHEF C=C1[C@@H]2O[C@@H]2[C@@H]([C@H](C)CCC=C(C)C)C[C@H]1OC(C)=O 2356584943 XVEKUYUVGNAUFM-OFGYBXGMSA-N 278.392 3.644 30 1 CHEF C[C@@H]1[C@@H]2CCC3=CC(=O)C=C[C@@]3(C)[C@@H]2CC[C@@]1(C)C(=O)O 27721035 YQCXFQRUVLISPY-GRYLBHNYSA-N 288.387 3.605 30 1 CHEF C#CCOc1cc(OCCC(C)C)nc2ccccc12 49070844 BJWRPKWBKGXBNU-UHFFFAOYSA-N 269.344 3.672 30 1 CHEF N#Cc1c(N/C=C/C(=O)c2ccco2)sc2c1CCCC2 4167418 QKJKRRQLWGGCLU-BQYQJAHWSA-N 298.367 3.900 30 1 CHEF C[n+]1c2ccc(C#N)cc2cc2sc3ccccc3c21 28641933 RNCQGEUDFQDRFA-UHFFFAOYSA-N 275.356 3.904 30 1 CHEF CC#CC#CC#CCC=CCCCCCCCC(=O)OC 2356702538 IPZHJJFUGDXKSI-UHFFFAOYSA-N 284.399 3.867 30 1 CHEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)(O)CC[C@@]21C 2356759078 HBRFKORKLCCQOQ-OPTNGKCXSA-N 292.419 3.765 30 1 CHEF C[C@H]1CCN(c2ccccc2)N1[C@@H](S)Nc1ccccc1 2356866618 WGNCMRKFQIORKK-YOEHRIQHSA-N 299.443 3.828 30 1 CHEF COc1ccc(/N=C/c2cn(C)c3ccccc23)cc1 84672188 VGRAXGKRJSSCQJ-WOJGMQOQSA-N 264.328 3.938 30 1 CHEF O=C1CCCC2=C1[C@H](c1cccnc1)C1=C(O)CCCC1=N2 82055698 GITJEZPKHKYDEZ-MRXNPFEDSA-N 294.354 3.623 30 1 CHEF O=C(/C=C\C=C\c1ccc(O)cc1)/C=C\c1ccc(O)cc1 90623571 PALMCMYYFAHUGA-CZMQYSFNSA-N 292.334 3.950 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(F)c1C 587915900 ZYHANVGGNNVENY-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)c(F)cc1N 587915963 XZAORVJHTDKHIS-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF C=CCO[C@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587526345 VBJMDTTYCPNRSF-PKOBYXMFSA-N 298.382 3.634 30 1 CHEF N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccs3)cc12 200105629 ZIPOVAOQUWRKDQ-UHFFFAOYSA-N 276.324 3.711 30 1 CHEF CCCC#CC#CCCC=CC=CC(=O)N(C)CC(C)C 2356476940 SATTXDQQSMAXRK-UHFFFAOYSA-N 285.431 3.800 30 1 CHEF O=C(C=Cc1ccccc1)CC(=O)CCc1ccccc1 2356522861 WKUKRFYTEUQNEF-UHFFFAOYSA-N 278.351 3.861 30 1 CHEF N#Cc1cccc2nc(-c3ncccc3C(F)(F)F)[nH]c12 587109495 WFKMSJVIAPGMFD-UHFFFAOYSA-N 288.232 3.515 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C#N)cs1 587919278 XOYBBGUBQMYFJL-UHFFFAOYSA-N 273.744 3.682 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1CC(C)=O 587901535 HSAVXHPKIDUHPX-UHFFFAOYSA-N 298.769 3.880 30 1 CHEF O=C(/C=C/C=C/c1ccc(O)cc1)c1ccccc1 1772589980 CZQGQSTXDRQRDU-REZHQCRGSA-N 250.297 3.845 30 1 CHEF COc1cc(OC)c(C=CC(=O)c2ccccc2)c(O)c1C 2356411064 GRPOXGOHFFXQSU-UHFFFAOYSA-N 298.338 3.614 30 1 CHEF C[C@H]1CCCC[C@@H]1/N=C/C1=C(O)CC(C)(C)CC1=O 101632848 LYFFYFZYWNKPRZ-TYKDEMCSSA-N 263.381 3.837 30 1 CHEF C#Cc1cc(-c2nc3ccc(F)cc3s2)ccc1N 27526179 XRIVNQYGCJWCMP-UHFFFAOYSA-N 268.316 3.666 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)c(O)c(F)c1 587915399 POEWNDSZIFJSHL-UHFFFAOYSA-N 294.684 3.732 30 1 CHEF CCO[C@H]1OC(O)=C(Cl)/C1=N/c1ccc(C)c(C)c1 5116861 MSJXLYWWOPGJOW-QXPQOBGOSA-N 281.739 3.735 30 1 CHEF COC(=O)c1ccccc1/C=C1/Cc2cccc(C)c2C1=O 17259385 SKXZCKXMWMOHDB-GDNBJRDFSA-N 292.334 3.604 30 1 CHEF CN(CCCC#CC(C)(C)C)c1cccc2c1CCC(=O)N2 29238255 BAHMRGBDCOVTHS-UHFFFAOYSA-N 298.430 3.837 30 1 CHEF Cc1cc(N/N=C/c2ccc(C#N)cc2)c2ccccc2n1 84711367 YCEVWGWAIUGPJD-UDWIEESQSA-N 286.338 3.861 30 1 CHEF O=CCCc1cnc2cccc3c2c1-c1ccccc1C3=O 587208042 QMWHCJPCLPZARC-UHFFFAOYSA-N 287.318 3.578 30 1 CHEF C#Cc1cccc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c1 586879828 KAQWGNWDGSCWPG-UHFFFAOYSA-N 297.701 3.773 30 1 CHEF COc1ccc(Cl)cc1C#C/C=C\Br 587900939 XLVUUPYSRBMTFN-CLTKARDFSA-N 271.541 3.609 30 1 CHEF CN(C)/C=C1\C(=O)c2ccccc2O[C@H]1C1CCCCC1 482542 NRPVCLUVCYXKMQ-XOVFHRFOSA-N 285.387 3.656 30 1 CHEF CC[C@H](O)c1ccc(/N=C/c2ccccc2O)cc1 1862253 LMYDDUSTKCNFEN-VUVCFOEZSA-N 255.317 3.586 30 1 CHEF CO/N=C1\c2cc(OC)ccc2-c2cnc3ccccc3c21 71341102 ZRWUGOFLOZOEDV-CZIZESTLSA-N 290.322 3.623 30 1 CHEF N#CCc1c(-c2ccccc2)[nH]c2cccc([N+](=O)[O-])c12 138381229 MPTQLBLVGVYDCI-UHFFFAOYSA-N 277.283 3.809 30 1 CHEF C[C@@H]1CC2=C(O1)C(=O)c1c(ccc3c1CCCC3(C)C)C2=O 238770578 ZJJITLRIOBUSGZ-SNVBAGLBSA-N 296.366 3.742 30 1 CHEF COc1cc(-c2cccs2)cc(/C=N/C2CC2)c1O 169699740 GOEZJVUXLULBEN-CXUHLZMHSA-N 273.357 3.711 30 1 CHEF CCCCCCCCCC(=O)C1=C(O)[C@H]2CCCN2C1=O 2356326414 WWOBFTFIJGHSQO-CYBMUJFWSA-N 293.407 3.513 30 1 CHEF Cc1nc2c([C@@H](C)c3ccccc3)cccn2c1CC#N 28001586 HOLXUBHLEYFTOR-ZDUSSCGKSA-N 275.355 3.861 30 1 CHEF C=CC(C)(C)[C@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1 103167239 AYAGCFKIPFTAFO-SMDDNHRTSA-N 290.794 3.869 30 1 CHEF N#Cc1cnc2nc(O)c3sc4ccccc4c3c2c1 40379900 VAMQJZWEDJOJGH-UHFFFAOYSA-N 277.308 3.575 30 1 CHEF CCCCCCCCC#CC#C[C@H](O)CCCCC(=O)O 44307390 APWVQFPFWVNZPF-KRWDZBQOSA-N 292.419 3.750 30 1 CHEF in-vivo N#Cc1c(-c2ccccn2)[nH]c2cc(Cl)c(F)cc12 587631979 OFDYYSUDOMMFPQ-UHFFFAOYSA-N 271.682 3.894 30 1 CHEF CC[C@@H](C#N)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503749 IIPHEZGCIGLTAH-SCLBCKFNSA-N 283.371 3.839 30 1 CHEF C=CCc1cccc2[nH]c(-c3cc(F)cnc3OC)nc12 587175757 HEGCBXRHROYXIY-UHFFFAOYSA-N 283.306 3.501 30 1 CHEF COc1cc(OC)cc(-c2[nH]c3cc(F)ccc3c2C#N)c1 587635962 VDFRWFHPVRVLFW-UHFFFAOYSA-N 296.301 3.863 30 1 CHEF CCCCCCCCCc1cc(OC)cc(=O)o1 42764361 RBZOYTWFFMCKEJ-UHFFFAOYSA-N 252.354 3.942 30 1 CHEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@]5(C)CCC[C@@]43C=NC5)(C2)[C@H]1O 2356400359 XLCWDHZKNOHVRF-OTMHUNNKSA-N 299.458 3.991 30 1 CHEF CCCC1=C2CC[C@@]3(C)[C@@H](O)CC[C@@H]3[C@@H]2CCC1=O 29481492 CKAXFBMBMCBWSW-QIJZBDPFSA-N 262.393 3.633 30 1 CHEF C=C[C@@H]1C[C@@H]2CC=C3C[C@H](O)CC[C@@H]3[C@]2(C)C[C@@H]1OC 2356795357 LWZRCUKCINSBJA-WMVAYQGLSA-N 276.420 3.711 30 1 CHEF O=C1/C(=C/c2ccccc2)CCC[C@H]1CN1CCCC1 40409401 JCICGBWYNRJVGE-MAUBAPBLSA-N 269.388 3.535 30 1 CHEF CCCCCCCC(=O)OCCc1ccc(O)c(O)c1 198825182 BSMMTDHVUMNCEC-UHFFFAOYSA-N 280.364 3.544 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(O)cc2c1 587907779 UMMWSSNBFDPPMW-UHFFFAOYSA-N 297.741 3.935 30 1 CHEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1nccs1 1857761747 QGVOTAITZSANDC-HINGSUDXSA-N 287.388 3.606 30 1 CHEF CC(=O)C1=CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]3CC[C@@H](O)CC3=CC[C@@H]12 2356631239 WCOGCXNOODOZBU-CNVOIPLFSA-N 286.415 3.655 30 1 CHEF CCCCN(CCC#N)Cc1coc(-c2ccc(O)cc2)n1 72184868 LBIGAEQDDRHWEE-UHFFFAOYSA-N 299.374 3.563 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3cccc(O)c3[nH]2)c1 587188547 SNUPMMIVSRIFLS-SNVBAGLBSA-N 263.300 3.563 30 1 CHEF C/C=C(\C)C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875187 OSPQJFNLPVOFSP-QDEBKDIKSA-N 296.197 3.622 30 1 CHEF N#Cc1ccccc1O[C@H](c1ccccc1)C1CCNCC1 13530816 YAKVBCWXSDUDMZ-LJQANCHMSA-N 292.382 3.678 30 1 CHEF COc1cc(/C=C/C(O)=C/C(=O)c2ccccc2)ccc1O 103139811 CWEQSIARJVEKSL-QNQPVOBRSA-N 296.322 3.739 30 1 CHEF C=CCN1[C@@H](C)Cn2c(=S)[nH]c3cccc(c32)[C@@H]1C 28002517 HYMWHCWYQWFBTD-QWRGUYRKSA-N 273.405 3.650 30 1 CHEF C=CC[n+]1ccc2c(c1)[nH]c1c(Br)cccc12 45357308 CJUHIGUPDRWIGN-UHFFFAOYSA-O 288.168 3.557 30 1 CHEF C#CC(CC)(CC)NCc1coc(-c2cccc(F)c2)n1 72101244 RXMSTDGCGYHLJN-UHFFFAOYSA-N 286.350 3.762 30 1 CHEF O=C(/C=C/c1cccnc1)c1cc2ccccc2cc1O 473247758 HJXSBQXNDCCMQW-BQYQJAHWSA-N 275.307 3.837 30 1 CHEF C#CCC1(c2nc3cc(Cl)cnc3[nH]2)CCCCC1 586877676 KAVWGVHPOSKIGH-UHFFFAOYSA-N 273.767 3.837 30 1 CHEF Cc1ccc(C(=O)/C=C\c2nc3ccccc3[nH]2)cc1 587965705 PCMJBHSNWHSHBH-KHPPLWFESA-N 262.312 3.767 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(N)cc2[nH]ccc12 587911495 UIZHTOGWDRWROO-UHFFFAOYSA-N 296.757 3.812 30 1 CHEF CC1=C(O)[C@](C)(/C=C2/C=CCCCC2)SC1=O 53194114 VHENPJMLMITJLO-FPAJZGIOSA-N 250.363 3.907 30 1 CHEF CCCCCCCCC#CC#C[C@H]1O[C@@H]1CCCC(=O)O 49872232 XLDNBXDVNANPCY-IAGOWNOFSA-N 290.403 3.766 30 1 CHEF in-vivo COC1=CC(=O)C=C(/C=C2\CCC[C@@H]3CCCC[C@@H]23)C1=O 43307910 GHGGSEOJMIIUDQ-DSZKDISBSA-N 286.371 3.512 30 1 CHEF CCc1c(F)cncc1C#Cc1cc(Cl)ccc1OC 587917251 DJQZZCJFNRYYBB-UHFFFAOYSA-N 289.737 3.845 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1NC(C)=O 587902498 FWSMPQMZQQTDNA-UHFFFAOYSA-N 299.757 3.707 30 1 CHEF C#CCC1(c2nc3c(F)cnc(Cl)c3[nH]2)CCCCC1 586877862 SQMBQEYYCZINDE-UHFFFAOYSA-N 291.757 3.976 30 1 CHEF C=CC(=O)C#CC#CCC=CCCCCCCCC=O 2356486128 FYCINJKGLLPJKB-UHFFFAOYSA-N 270.372 3.624 30 1 CHEF CCCCCCCc1oc(OC)c(C)c(=O)c1C 2356790256 FJEUQQDLFBSCJF-UHFFFAOYSA-N 252.354 3.778 30 1 CHEF CCc1cc(O)c(Oc2ccc(C#N)cc2F)cc1F 95578722 UTCZNKAYUACYDX-UHFFFAOYSA-N 275.254 3.897 30 1 CHEF C=C1C[C@H](c2cccc(OCc3ccccc3)c2)OC1=O 653901752 LMSBVYDGKSELMZ-QGZVFWFLSA-N 280.323 3.810 30 1 CHEF C#CCOc1ccc(-c2nc3cc(SC)ccc3[nH]2)cc1 587563123 MGXOMPGIYUNZPH-UHFFFAOYSA-N 294.379 3.964 30 1 CHEF CCC=CC[C@H]1C(=O)C=C[C@H]1CC#CCCCCC(=O)O 2356510177 POGJZDRALWXUPR-HZPDHXFCSA-N 288.387 3.753 30 1 CHEF C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCC#N 27554446 ZBXVPKYRDYUGBD-JVPBZIDWSA-N 298.430 3.610 30 1 CHEF C=CCCC(=O)/C([N+]#N)=C(\O)CCC(=O)c1ccccc1 136555899 CXZMPLLVNLLUQT-UHFFFAOYSA-O 285.323 3.807 30 1 CHEF CCCCCCC/C=C\C[C@H](O)[C@H]1CCCC(=O)O1 238788851 UCVZBUBBCKGYSY-STUIXMSNSA-N 268.397 3.750 30 1 CHEF CC[C@@H](C)n1cc(Cl)c(-c2nc3cc(C#N)ccc3[nH]2)n1 587080234 NYFHLLXLHFIVBO-SECBINFHSA-N 299.765 3.922 30 1 CHEF N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@H]4C=C[C@@H]3C4)nc2c1 587966983 IYOWUNBNGGFTIW-JMJZKYOTSA-N 269.735 3.768 30 1 CHEF C=CCc1cccc2nc([C@H]3CCCC(=O)CC3)[nH]c12 586883340 BFNBBZMMVFNTEL-ZDUSSCGKSA-N 268.360 3.908 30 1 CHEF COC(=N)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904825 YPWLRUUHEXJHPK-UHFFFAOYSA-N 299.757 3.720 30 1 CHEF C=CCc1cccc2nc(-c3ccc(O)c(C#N)c3)[nH]c12 587188219 PAHYUFDBEIGCLH-UHFFFAOYSA-N 275.311 3.536 30 1 CHEF CCCCC(=O)C=C(O)C=Cc1ccc(O)c(OC)c1 2356403144 AHGBVROITISPQP-UHFFFAOYSA-N 276.332 3.615 30 1 CHEF CC=CC=CC#CCCC=CC=CC(=O)NCC(C)C 2356457882 BBSFQPJZOWFJSG-UHFFFAOYSA-N 271.404 3.787 30 1 CHEF CC1(C)CC(=O)C(/C=N/c2ccc(Cl)cn2)=C(O)C1 101870507 LYDKEVWPTCLLBO-CAOOACKPSA-N 278.739 3.639 30 1 CHEF CSc1nc(Cl)c(C#N)c(-c2cccc(F)c2)n1 27765904 OYQNMUAJCOVVMR-UHFFFAOYSA-N 279.727 3.530 30 1 CHEF CCCCCCCC[C@@]1(C)SC(=O)[C@@H](C)C1=O 53254251 WQJGODZWMFTIGC-SMDDNHRTSA-N 256.411 3.974 30 1 CHEF CCCCCC[C@H]1CN(c2ccccc2C#N)C(=O)O1 49088153 FIOIWRFRNXWADP-AWEZNQCLSA-N 272.348 3.854 30 1 CHEF CC1=C2C=Cc3c(O)c(C(C)C)cc4c3[C@]2(C)[C@H](CC1=O)O4 2356713861 UKSUBIRNOIYQJA-LPHOPBHVSA-N 296.366 3.850 30 1 CHEF C#Cc1ccccc1OC(=O)OCC[Si](C)(C)C 473169175 MGZKXMFXKBXRPD-UHFFFAOYSA-N 262.381 3.522 30 1 CHEF CCCc1c(O)ccc2c1O[C@](CC)([C@@H](C)C#N)CC2=O 587469747 OXAAJEVHMZSDIW-GTNSWQLSSA-N 287.359 3.618 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2nc(O)oc2c1 587907396 LLPRBPHQRVBVIA-UHFFFAOYSA-N 299.713 3.595 30 1 CHEF CC1(C)COc2c(-c3nc4cccc(C#N)c4[nH]3)cccc21 586912042 OWQVVAYIKXMWEP-UHFFFAOYSA-N 289.338 3.772 30 1 CHEF CC[C@@]1(C)C[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 586891418 QUJMCXMTMNDNTF-XPTSAGLGSA-N 259.740 3.992 30 1 CHEF COc1ccc(Cl)cc1C#CCc1ccc(C#N)s1 587921153 VNGDYKGRNXLVTC-UHFFFAOYSA-N 287.771 3.876 30 1 CHEF C=C(CN(C)C)C(=O)c1ccc(OCc2ccccc2)cc1 13741919 HXXAYPIGMDAGIS-UHFFFAOYSA-N 295.382 3.566 30 1 CHEF CCC1=C2CC[C@@]3(C)[C@@H](CC[C@H]3OC(C)=O)[C@H]2CCC1=O 1571 JDLUQDYTLSPFGS-ONIAQPFYSA-N 290.403 3.814 30 1 CHEF CC(C)CCON=C(c1ccc(O)cc1)c1ccc(O)cc1 653739178 RXYDHMNSOMERHU-UHFFFAOYSA-N 299.370 3.913 30 1 CHEF CCC(C)(C)c1[nH]c2cccc([N+](=O)[O-])c2c1C#N 587647500 ZRHYKOSENMJCKE-UHFFFAOYSA-N 257.293 3.635 30 1 CHEF C=CCCO[C@@H]1Cc2c1nc1cccc3c1c2CC3 587214434 PUQPPXHFZGQUBI-OAHLLOKOSA-N 251.329 3.523 30 1 CHEF Cc1ccc(C)c2[nH]c(COc3ccc(C#N)cc3)nc12 587189610 DNEUJURLPIHWKY-UHFFFAOYSA-N 277.327 3.630 30 1 CHEF c1ccc([C@H](/N=C2\CCCCN2)c2ccco2)cc1 169329020 KCSLHPVMEKGFPC-INIZCTEOSA-N 254.333 3.541 30 1 CHEF C=C1CCC[C@]2(C)CC[C@](O)(C(C)C)[C@H](OC(C)=O)[C@]12C 2356377683 IOGKCWCSLWPEGF-BDXSIMOUSA-N 294.435 3.852 30 1 CHEF CC1(C)CC(=O)C([C@@H]2OCCc3ccccc32)=C(O)C1 84324240 ZZTIZONKDVVXMS-MRXNPFEDSA-N 272.344 3.502 30 1 CHEF C=CC(=O)C#CC#CC/C=C\CCCCCCCC=O 238732320 FYCINJKGLLPJKB-XQRVVYSFSA-N 270.372 3.624 30 1 CHEF Cc1c(F)cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1F 587132624 GCZHVBHVMJUIFC-UHFFFAOYSA-N 294.264 3.560 30 1 CHEF CC=CC#CC#CC=CC=CCCCCCC(=O)O 2356775841 CDOUMMNYBRREHW-UHFFFAOYSA-N 256.345 3.717 30 1 CHEF C=C(C)CN(CC)c1cc(Oc2cccc(F)c2)ncn1 82067737 ZMKGKQDARIUJCK-UHFFFAOYSA-N 287.338 3.810 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1CC#N 587901699 NWZJULYRJHESND-UHFFFAOYSA-N 281.742 3.814 30 1 CHEF C[C@H](C(=O)O)c1ccc(C[C@H]2CCCCC/C2=N/O)cc1 100820616 CBKJQHCKQGNIIA-MNRRHTEJSA-N 289.375 3.828 30 1 CHEF COc1cc2c(c(C)c1OC)C=CC1=C(C)C(=O)CC[C@@]12C 27188434 XTQUTWBYPYCZOZ-IBGZPJMESA-N 298.382 3.976 30 1 CHEF O=C(C1=CN(Cc2ccccc2)[CH]C=C1)c1ccccc1 2356812861 PMAKHUOCDFDVLQ-UHFFFAOYSA-N 274.343 3.987 30 1 CHEF C=CCN1C(=O)[C@]2(CC(C)=CC[C@H](C)O2)c2ccccc21 72141156 IWMZFZOITFFOMI-KSSFIOAISA-N 283.371 3.560 30 1 CHEF C=C(C)[C@@H]1Cc2c(ccc3c(=O)c4ccccc4[nH]c23)O1 238745399 FRMZBXPPHFLARB-INIZCTEOSA-N 277.323 3.561 30 1 CHEF CCCCCCC=C1CC[C@@H](CN2CCCC2)C1=O 1857623485 CJEGUCXDUFJFJJ-INIZCTEOSA-N 263.425 3.958 30 1 CHEF C=C(C)[C@@H]1Cc2c(cc(O)c3[nH]c4ccccc4c23)C(=O)O1 13398939 ZIULAOJCWJBSFK-HNNXBMFYSA-N 293.322 3.684 30 1 CHEF C(=N\Nc1ccccc1)\c1nc2ccccc2s1 15924191 HQPNSDYDYJDSHY-GDNBJRDFSA-N 253.330 3.742 30 1 CHEF COc1cc2c(cc1OC)C(=O)C(=Cc1ccoc1)CC2 1857575124 CEGVDNGKXACWJX-UHFFFAOYSA-N 284.311 3.509 30 1 CHEF CC(=O)OCC(C)=CCC[C@@H](C)[C@H]1CCC(C)=CC1=O 2356632369 LBPHJZYAXMUWEP-GDBMZVCRSA-N 278.392 3.838 30 1 CHEF C#CCC1(c2nc3c(C)nc(C)cc3[nH]2)CCCCC1 586879366 PODDOCDMGCISGM-UHFFFAOYSA-N 267.376 3.800 30 1 CHEF Cc1cc(-c2[nH]c3c(C)cc(Cl)cc3c2C#N)no1 587626121 PSQVPPJWAJXVDZ-UHFFFAOYSA-N 271.707 3.965 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(O)s1 587920949 QDFUPDIBRHHDJI-UHFFFAOYSA-N 264.733 3.516 30 1 CHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(Cl)nc2[nH]1 587190609 KKCUIZJENBGOLW-VIFPVBQESA-N 298.733 3.623 30 1 CHEF Cc1ccc(-c2nc3c(C)cnc(Cl)c3[nH]2)cc1C#N 587187721 JKBYEDCKJZAMPP-UHFFFAOYSA-N 282.734 3.767 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3cncc(Cl)c3[nH]2)c1 587187679 JMMNEAXJPKEDPH-SECBINFHSA-N 282.734 3.905 30 1 CHEF C=CC(=O)Nc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1 1857766977 LEQWAOWKKBHIPU-IZZDOVSWSA-N 295.313 3.846 30 1 CHEF CNC(S)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 104026261 VFJIQDJHAXWRJP-UHFFFAOYSA-N 279.449 3.875 30 3 CHEF CC(=O)c1ccc(NC(C)=C2C(=O)C[C@H]3[C@H]2C3(C)C)cc1 2356675198 KQBYMUBFXNPBHE-WMLDXEAASA-N 283.371 3.820 30 1 CHEF Cc1cc(C)cc(C#Cc2ccc(CCC(=O)O)cc2)c1 40423061 POSSKPMUHPYNQG-UHFFFAOYSA-N 278.351 3.720 30 1 CHEF CCOc1ncccc1C#Cc1cc(Cl)ccc1OC 587903801 ZMHLITLGTUOYCQ-UHFFFAOYSA-N 287.746 3.542 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)=O)cc1N 587901263 XLLCLMJYRHWVNO-UHFFFAOYSA-N 299.757 3.533 30 1 CHEF CC(=O)/C=C/C1=C(C)C[C@H](OC(=O)C(C)C)CC1(C)C 14487646 IXKTYYQNBZWEFH-NPQIQWPPSA-N 278.392 3.836 30 1 CHEF CC(=NC1CCCCC1)c1cc2ccccc2oc1=O 2356398718 AJPGWUVSLCLJOY-UHFFFAOYSA-N 269.344 3.935 30 1 CHEF CC[C@@]1(C(=O)OC(C)(C)C)OC12[C@@H](C)CCC[C@@H]2C 6041212 PVUNGSLGVXBMOD-HUBLWGQQSA-N 268.397 3.702 30 1 CHEF Clc1cccc(/C=N/Nc2cnc3ccccc3n2)c1 103258051 YMNDPAHNIGZWHM-GIJQJNRQSA-N 282.734 3.729 30 1 CHEF Cc1cccc(NN2C=N[C@@H](C)[C@H]2c2cccc(C#N)c2)c1 29324509 XKHTUEOYBFNUKD-KSSFIOAISA-N 290.370 3.667 30 1 CHEF CCCCc1n[nH]c2ccnc(-c3ccc(C#N)cc3)c12 74388777 UTMPFWFZOGEKCU-UHFFFAOYSA-N 276.343 3.839 30 1 CHEF C#C[C@]1(O)CC[C@H]2[C@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]21C 40510535 CLXHHBFTRYNQBO-HVTWWXFQSA-N 294.394 3.693 30 1 CHEF CC(=O)c1sc(N/N=C/c2c[nH]c3ccccc23)nc1C 96937536 NUOSUXUGASOFFG-CAOOACKPSA-N 298.371 3.581 30 1 CHEF CCCCC(=O)/C=C(/O)CCc1ccc(O)c(OC)c1 238783028 RMSJSPDQODBQIY-SDNWHVSQSA-N 278.348 3.535 30 1 CHEF C=C1C[C@@H](c2ccc(OCc3ccccc3)cc2)OC1=O 653901698 FCIBKQLRLDGURV-KRWDZBQOSA-N 280.323 3.810 30 1 CHEF CN(CC#Cc1ccccc1)Cc1cccc2ccoc12 653884776 UPNPAIDCWQIKIM-UHFFFAOYSA-N 275.351 3.916 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1N 587899969 IBQXGMNYFYQKQX-UHFFFAOYSA-N 271.747 3.639 30 1 CHEF C(=N\NC1=Nc2cccc3cccc1c23)\c1ccccc1 5734917 BHVRGHUCIOBZDB-UNOMPAQXSA-N 271.323 3.855 30 1 CHEF C=CC[C@@]1(CC)Oc2ccccc2-n2cccc2C1=O 5846929 IFPAKXYBMSSHDK-QGZVFWFLSA-N 267.328 3.777 30 1 CHEF Cn1c2nc3ccccc3c-2cc2cc(C#N)ccc21 13475324 LEWFVJFJOLPXBW-UHFFFAOYSA-N 257.296 3.703 30 1 CHEF COc1ccc(N/C=C2\C(=O)C=Cc3ccccc32)cc1 18068137 RNVCUIAHVPZLTA-ATVHPVEESA-N 277.323 3.744 30 3 CHEF CC(=CNCc1ccccc1)C(=O)c1ccccc1 2356428967 DWDSTCRKRYMWES-UHFFFAOYSA-N 251.329 3.563 30 1 CHEF C=C1C[C@H]2C=C[C@@]3(C[C@H](C)C[C@H]13)[C@@H]1[C@@H]2[C@]1(CCC)[C@@H](N)C=O 2356768546 RHGXEPUOOWDHAW-KNCRNQJLSA-N 299.458 3.724 30 1 CHEF CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC1CC1 621431704 XTFKCRFVYZTIOY-UHFFFAOYSA-N 290.370 3.804 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2cn(C)nc12 587911491 JGNJCBXABLEVSQ-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF C=CCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O 15146357 FSPZHOXMDJHCKY-WPDDIUJQSA-N 280.408 3.916 30 1 CHEF C=CCOC(=O)Nc1ccc(Oc2ccc(N)cc2)cc1 39045272 QAVBJQCSQVLJDX-UHFFFAOYSA-N 284.315 3.796 30 1 CHEF N#Cc1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1 587151750 IIZKNYTVGZKQDW-VXGBXAGGSA-N 295.292 3.984 30 1 CHEF C=CC[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813229 NJZTXVGJRUFHEM-OTYXRUKQSA-N 298.199 3.914 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1O 587917016 XBZWHMDGOXLXHU-UHFFFAOYSA-N 276.694 3.593 30 1 CHEF CN(/N=C\c1ccnc2ccccc12)c1ccccc1 5888748 LFUFYHZBAHFGSW-UYRXBGFRSA-N 261.328 3.705 30 1 CHEF CCCCCCCC[C@@H]1C[C@@H](O)C[C@@]2(CCCCN2)O1 2356326123 UJXYVTVRPSEWJA-BRWVUGGUSA-N 283.456 3.747 30 1 CHEF C#Cc1ccc2[nH]c3cnc(C(=O)OC(C)(C)C)cc3c2c1 64528079 NPBFSLFGBCAWAF-UHFFFAOYSA-N 292.338 3.653 30 1 CHEF CCOc1ccc(OC)cc1C(=O)/C=C/c1ccccc1 96284396 SFQPEFCWRXHNFZ-PKNBQFBNSA-N 282.339 3.990 30 1 CHEF CCCCCCCCC(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C 238732155 MBJFPEAKHWYASN-ZSHCYNCHSA-N 281.440 3.905 30 1 CHEF CCOc1ccc(N=Cc2ccc(N(C)C)cc2)c(O)c1 254045253 HLNQGABJMLYGGY-UHFFFAOYSA-N 284.359 3.608 30 3 CHEF CC[C@]1(C(=O)OC(C)(C)C)OC12[C@H](C)CCC[C@H]2C 254078437 PVUNGSLGVXBMOD-LALPHHSUSA-N 268.397 3.702 30 1 CHEF Cc1cc(F)c2[nH]c(-c3ccc(C#N)c(F)c3)nc2c1 587142815 FNYYSZBAVOEMNO-UHFFFAOYSA-N 269.254 3.688 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C)n1 587916359 IJAALAOEHGUVEF-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCN2 587909143 QXVTZCPQSMTNCM-UHFFFAOYSA-N 283.758 3.716 30 1 CHEF C=C1[C@@H]2O[C@H]2[C@@H]([C@H](C)CCC=C(C)C)C[C@H]1OC(C)=O 2356584941 XVEKUYUVGNAUFM-IDAWXYBZSA-N 278.392 3.644 30 1 CHEF COc1ccc2c(N/N=C/c3cccc(F)c3)ccnc2c1 45319283 KOKCWEQHXFASOM-RGVLZGJSSA-N 295.317 3.829 30 1 CHEF CCc1cn(CCOC)c(CC)c1Oc1ccc(C#N)cc1 49036533 HIXYYZZHNKFDHY-UHFFFAOYSA-N 298.386 3.923 30 1 CHEF COc1cccc2c(N/N=C/c3ccccc3F)ccnc12 45226938 SQLPIVVTWFDREX-RGVLZGJSSA-N 295.317 3.829 30 1 CHEF CCCCCCCCc1ccc2c(c1)C[C@](N)(CO)CC2 142448826 DCJRFZFBACNUCL-IBGZPJMESA-N 289.463 3.768 30 1 CHEF COCC1(c2nc(-c3ccc(C#N)cc3)cs2)CCC1 587921640 NIVZQOZXILQKCI-UHFFFAOYSA-N 284.384 3.750 30 1 CHEF COc1ccc(Cl)cc1C#CCc1cnc(C)s1 587920909 OQKHHUOLLQTJDE-UHFFFAOYSA-N 277.776 3.708 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C#N 587916068 BSJYAZPBYWGHOH-UHFFFAOYSA-N 285.705 3.759 30 1 CHEF C[C@H]1[C@H](CCO)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H](C#N)CC[C@H]21 27320024 CCGCEMOMUDICFZ-PDQWNOJRSA-N 275.436 3.997 30 1 CHEF CN(C)CCC/N=C1/CC(C)(C)c2cc(Cl)ccc2N1 96908698 CYBQLRQRUWFLLB-UHFFFAOYSA-N 293.842 3.783 30 1 CHEF Cc1ccc(C(=O)/C=C/c2nc3c(C)nc(C)cc3[nH]2)cc1 587966888 YZMSHUZRGRSKKU-CMDGGOBGSA-N 291.354 3.779 30 1 CHEF C#C/C=C1\CC[C@@H](c2cccc3ccccc23)C(=O)O1 13589946 NHOIHEBFAKOZIE-ZZZKQGFOSA-N 262.308 3.778 30 1 CHEF O/N=C1/C=CC(/C=C\c2ccc(Cl)cc2)=C/C1=N/O 102779409 PQPXBJDMPZDBGQ-CRYHTQKZSA-N 274.707 3.510 30 1 CHEF CC(C)(C)c1cccc2nc(-c3cnc(C#N)s3)[nH]c12 587021285 GXYZITATKHRJLD-UHFFFAOYSA-N 282.372 3.856 30 1 CHEF CC[n+]1c(C/C=N/c2ccccc2)oc2ccccc21 101824540 WSXRUGHMYMCUQX-QGOAFFKASA-N 265.336 3.685 30 1 CHEF C=CCCCCOc1ncc(-c2ccccc2OC)n1C 103244485 UPLYWSQTJNMGKG-UHFFFAOYSA-N 286.375 3.831 30 1 CHEF C=C(Cc1ccc(O)cc1)C(=C)c1ccc(O)cc1 33834000 JTDGFKQJVBFRKH-UHFFFAOYSA-N 252.313 3.910 30 1 CHEF biogenic,in-vitro COC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cccc(F)c12 587635435 LHYYCNFGEPWMFV-UHFFFAOYSA-N 294.285 3.632 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)s1 587920962 QPBIVCQPULZUSQ-UHFFFAOYSA-N 276.744 3.622 30 1 CHEF CC[C@@H](C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587955652 KFNZALRQYRYUMV-SSDOTTSWSA-N 267.254 3.967 30 1 CHEF CCCCCCCC[C@@H]1C[C@H](O)C[C@@]2(CCCCN2)O1 2356326125 UJXYVTVRPSEWJA-GVDBMIGSSA-N 283.456 3.747 30 1 CHEF Cc1ccc(N/N=C2\CCCc3ccccc3C2=O)cc1 45385013 QGRLCWQDODCYBU-LVZFUZTISA-N 278.355 3.982 30 1 CHEF CN(C)CCC/N=C1/CC(C)(C)c2c(Cl)cccc2N1 96908687 GULAHBLBBUFFFJ-UHFFFAOYSA-N 293.842 3.783 30 1 CHEF C=CC[C@@](C)(N)c1nc2cc(Cl)cc(Cl)c2[nH]1 587257809 NYHMTHAAARKGFC-GFCCVEGCSA-N 270.163 3.620 30 1 CHEF CCCCCCCOc1c(O)cc(CN(C)C)cc1O 42989516 BUDZMQSEDJKXLN-UHFFFAOYSA-N 281.396 3.509 30 1 CHEF CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@H]2O 253641072 OXELHVDONPYNKI-YRXWBPOGSA-N 284.399 3.719 30 1 CHEF COc1cccc(CC(=O)c2coc3cc(C#N)ccc23)c1 587278784 KXKLQCCOUTWUNK-UHFFFAOYSA-N 291.306 3.738 30 1 CHEF Cc1ccc(C)c(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)c1 587959199 LWFBSBNKCYGSQA-UHFFFAOYSA-N 296.761 3.691 30 1 CHEF C[C@H]1C[C@H](N=O)c2ccc(-c3ccc(C#N)n3C)cc21 169722301 GFXPXTYNQPOOCR-BONVTDFDSA-N 265.316 3.878 30 1 CHEF CCCCCCCN[C@@H](CCC1CCCC1)C(=O)O 1911574978 LBFYXRDDAQFSHU-HNNXBMFYSA-N 269.429 3.970 30 1 CHEF N#Cc1cc2nc(CC3CCCCCC3)[nH]c2cc1C#N 587961270 QUXWTPBUYTUZNQ-UHFFFAOYSA-N 278.359 3.819 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccnn1C(C)C 587911761 QGPBTPLNBXCICH-UHFFFAOYSA-N 274.751 3.526 30 1 CHEF C=CCC(C)(C)c1nc2ccc3ncccc3c2[nH]1 587954119 DEQKQQBMROTLKB-UHFFFAOYSA-N 251.333 3.965 30 1 CHEF O[C@]12CC/C(=N/OCc3ccccc3)C[C@H]1c1ccccc12 5847660 UGPULUQOSJVXPK-ITKMZDMZSA-N 293.366 3.728 30 1 CHEF CCCc1cccc(-c2cc(CCC)nc(C#N)n2)c1 58537974 UOEMJLRQPFDRNW-UHFFFAOYSA-N 265.360 3.920 30 1 CHEF CCCCCCCNc1nc(C)cc(NC(C)C)n1 49757374 BKEZJCOPLDAJOF-UHFFFAOYSA-N 264.417 3.988 30 1 CHEF C=C[C@H](CC(=O)c1ccc(OC)cc1)c1cccc(O)c1 84652309 QPJVZLUXWKDPAT-CYBMUJFWSA-N 282.339 3.943 30 1 CHEF C=C1CCc2c(C)ccc3c2[C@@](O)(C1)C(=O)C(C(C)C)=C3 238780154 VOXTXNMZXYGFIL-IBGZPJMESA-N 282.383 3.697 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C)cc(N)cc1C 587900895 RSPHXGSRPILIPQ-UHFFFAOYSA-N 285.774 3.947 30 1 CHEF Cc1ccc(-c2nc3cccc(F)c3[nH]2)cc1C#N 587188617 RFJRGYDLIHJJRS-UHFFFAOYSA-N 251.264 3.549 30 1 CHEF C/C1=C\CC(C)(C)/C=C\C(=O)[C@H](C)[C@H](N(C)C)CC1 169370497 FEZLUHCBKQLEIP-LEPYLPQLSA-N 263.425 3.834 30 1 CHEF Cc1ccc(C(=O)C/C=N/c2cccc(O)c2)cc1 169688419 PFHOKGPUCYXQHX-LICLKQGHSA-N 253.301 3.676 30 1 CHEF C#CCN[C@@H]1CCc2c(NCc3cccc(F)c3)cccc21 1857603882 BUDYNTVKZDHFGC-LJQANCHMSA-N 294.373 3.648 30 1 CHEF CC(C)Cc1ccc([C@@H](C)C(=O)N(O)C(C)C)cc1 26246740 TZMVWDIXBLQZAV-CYBMUJFWSA-N 263.381 3.615 30 1 CHEF C#C[C@]1(O)CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 1322104 BFPYWIDHMRZLRN-KNJMJIDISA-N 296.410 3.613 30 1 CHEF CC(=NO)c1cc(Br)c2cccc3c2c1CC3 263591312 VMJKEWNBQQZZLJ-UHFFFAOYSA-N 290.160 3.899 30 3 CHEF Cc1cccc(CCNC(=O)CCCCCCS)c1 299839660 SWLGNYUDHVEWKG-UHFFFAOYSA-N 279.449 3.534 30 1 CHEF CCCCCCCCC[C@H](O)C#CC#C[C@@H](O)CC(C)C 473131300 OESLVBGDYMBTMW-RBUKOAKNSA-N 292.463 3.902 30 1 CHEF CSc1ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c1 587143743 YLIDPDFQAGGSNC-UHFFFAOYSA-N 283.331 3.963 30 1 CHEF C=CCc1cccc2nc(CCc3ccc(C)c(N)c3)[nH]c12 587249639 CWVCTJQCHZVJID-UHFFFAOYSA-N 291.398 3.967 30 1 CHEF C=C[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587816037 SOUKKJOBTBCJKU-OQPBUACISA-N 284.172 3.524 30 1 CHEF COc1ccccc1C=C1CCc2ccccc2C1=O 1857623170 FLTXETIZXYAOLF-UHFFFAOYSA-N 264.324 3.908 30 1 CHEF O=C([C@H]1O[C@H]1c1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2 5540303 QVCRRWLRMOGIHT-OQXXPCHLSA-N 298.382 3.618 30 1 CHEF C=CCCCCCCCCC/C=C1\C(=O)O[C@@H](C)[C@@H]1O 15146346 FSPZHOXMDJHCKY-MSQWFZJVSA-N 280.408 3.916 30 1 CHEF CC[C@@H](C)c1c(OC#CC2CC2)c2cc(F)ccc2[nH]c1=O 28460724 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COc1ccc(Cl)cc1C#Cc1ccc(F)cc1CC#N 587917069 ZFGUCCUHVXLHNU-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF C[C@@]12CCC(=O)C=C1CCc1c2nc2cccc3c2c1CC3 587215717 SNVZSFUDCSUZRJ-HXUWFJFHSA-N 289.378 3.827 30 1 CHEF CCc1c(C)sc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)c1C#N 100471470 CLEGJDSKJZIAPJ-WZRBSPASSA-N 288.416 3.865 30 1 CHEF C=CCCCCCCCCCC=C1C(=O)O[C@@H](C)[C@@H]1O 2356550421 FSPZHOXMDJHCKY-HOCLYGCPSA-N 280.408 3.916 30 1 CHEF CO[C@]1(C)CC[C@@H]2O[C@]2(C)CC[C@H]2[C@H]1CC2(C)C 3978578 YJNLRCNFLREHBK-XNHWPECASA-N 252.398 3.785 30 3 CHEF biogenic,in-vitro Fc1ccc2c(NN=Cc3ccccc3F)ccnc2c1 299809493 RSXFLKHGNZKAPI-UHFFFAOYSA-N 283.281 3.959 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3cc(Cl)cnc3[nH]2)c1 587186943 BACSQVLWSGMFSP-VIFPVBQESA-N 282.734 3.905 30 1 CHEF C=CCc1cccc2nc([C@H](C)n3cc(Cl)cn3)[nH]c12 587081612 DEQNUASZPOWXHT-JTQLQIEISA-N 286.766 3.751 30 1 CHEF N#Cc1c(N)[nH]c(Sc2ccc3ccccc3c2)c1C#N 26717488 NUEJMJIJOXPIPG-UHFFFAOYSA-N 290.351 3.645 30 1 CHEF CCC=CC#CC#CCCCCCCCCN(C)CCO 2356628058 FXICUPVRYGKJLQ-UHFFFAOYSA-N 289.463 3.614 30 1 CHEF CCOC(=O)[C@@]1(CCCc2ccc(C(C)(C)C)cc2)CO1 40465639 MTYJWFMGLKARIF-GOSISDBHSA-N 290.403 3.639 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3ccnc(Cl)c3[nH]2)c1 587189172 YWUGBMMILSXKGA-SECBINFHSA-N 282.734 3.905 30 1 CHEF C#C[C@@]1(C2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587522808 HHSRSZIVKPTIKT-IBGZPJMESA-N 280.367 3.703 30 1 CHEF COc1ccccc1C(=O)c1coc2cc(C#N)ccc12 587278798 LGDGFKOFRPFSMM-UHFFFAOYSA-N 277.279 3.544 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ncc(Cl)nc1C 587913367 RDDFPRHHLZVVMN-UHFFFAOYSA-N 293.153 3.500 30 1 CHEF CCCCCCC1=C(OC)C(=O)c2ccccc2C1=O 103249807 INJNHRDEIJDOMK-UHFFFAOYSA-N 272.344 3.937 30 1 CHEF CCCCCCCCCCc1cc[n+](C)cc1C(=O)O 2356793408 KMINHXQAVVYJTE-UHFFFAOYSA-O 278.416 3.893 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)n(C(C)C)n1 587913281 MWEYOMWQONGZFI-UHFFFAOYSA-N 288.778 3.834 30 1 CHEF Cc1cccc(C)c1/C(=N/CCN(C)C)c1ccccc1 12725858 XGMHEJVUQOFFGR-FMQUCBEESA-N 280.415 3.702 30 3 CHEF CS/C(C=[N+]([O-])O)=N\c1cccc2c1[C@@H](C)CC2(C)C 169691093 ZWKCYXXZMPCHOR-VQZCRYCJSA-N 292.404 3.835 30 1 CHEF C=C1[C@@H]2CC[C@H]3[C@]45C=NC[C@](C)(CCC4)[C@H]5CC[C@]3(C2)[C@@H]1O 165782378 XLCWDHZKNOHVRF-PDKYLHCFSA-N 299.458 3.991 30 1 CHEF C=CCN1CC[C@@]2(c3cccc(O)c3)CCCC[C@H]2C1 27632023 WRMAMPJWNPIJJZ-FUHWJXTLSA-N 271.404 3.712 30 1 CHEF CCN(CC)Cc1ccc(C#CCCN2CCCCC2)cc1 34321961 UTXXQPKHMURRBG-UHFFFAOYSA-N 298.474 3.756 30 1 CHEF CC(C)=CCCC1=CCC2=C(C1)C(=O)C(C)=CC2=O 38148069 UBLHABOMPHWFFG-UHFFFAOYSA-N 256.345 3.848 30 1 CHEF CCCCCCCCCc1cccc(N2CCNCC2)n1 43504303 UPOXWKOGZDJMAW-UHFFFAOYSA-N 289.467 3.784 30 1 CHEF N#CCN(Cc1ccccc1Cl)c1ccccc1 72970361 RXBHZHLSEYVVDL-UHFFFAOYSA-N 256.736 3.870 30 1 CHEF Clc1cccc(/C=N/c2nc3ccccc3[nH]2)c1 96908578 UDHBOVVCSTXCGR-CXUHLZMHSA-N 255.708 3.967 30 1 CHEF CCC1=C2CC[C@@]3(C)[C@@H](CC[C@H]3OC(C)=O)[C@@H]2CCC1=O 253633323 JDLUQDYTLSPFGS-ATLSCFEFSA-N 290.403 3.814 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(Cl)n1 587910870 WPJQZHRDRFEOOA-UHFFFAOYSA-N 294.137 3.502 30 1 CHEF Clc1ccc(/C=N/Nc2cnc3ccccc3n2)cc1 103258054 VDHTWTPJFVXFNR-GIJQJNRQSA-N 282.734 3.729 30 1 CHEF CCSC(=O)OC/C=C(\C)CC[C@@H]1OC1(C)C 29324871 KCRMLSFWSQXHGA-UQSGXBNBSA-N 258.383 3.780 30 1 CHEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCCC(OC)=C2C1 2356498210 MQGSZRZXBYZSRJ-ABAIWWIYSA-N 250.338 3.518 30 1 CHEF CCNC[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12 34056906 LZMRTFCHXJIEEQ-KGLIPLIRSA-N 267.376 3.533 30 1 CHEF O=C1Nc2ccc(Cl)cc2/C1=N/c1ccc2[nH]ccc2c1 299841335 ZHPWWRHWRPGDNI-UHFFFAOYSA-N 295.729 3.894 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C2(O)CC2)cc1 587905958 OHFMQAPSKVYIIS-UHFFFAOYSA-N 298.769 3.730 30 1 CHEF COc1ccc(Cl)cc1C#CCc1cccc(C#N)c1 587898984 VUYHBGVBDNTROS-UHFFFAOYSA-N 281.742 3.814 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ncsc1C 587921338 ZWLFSFWBIBZXMA-UHFFFAOYSA-N 263.749 3.513 30 1 CHEF Fc1ccc2[nH]cc/c(=N/N=C/C=C\c3ccccc3)c2c1 64573978 CHAWNDCQNVLMIL-OGPKJINHSA-N 291.329 3.907 30 1 CHEF O=C(CCCCCCOc1ccc2ccccc2c1)NO 32139963 KSNWLAUWIDTBGS-UHFFFAOYSA-N 287.359 3.675 30 1 CHEF in-vivo C#CCOc1ccccc1/C=C/C(=O)c1ccc(OC)cc1 45367155 LDBKMFQLVKTGQH-JLHYYAGUSA-N 292.334 3.603 30 1 CHEF CC1=Cc2c(c(C)cc3c2[C@@H](C)COC3(C)C)C(=O)C1=O 40863851 LKKQCDCZGYUJTA-NSHDSACASA-N 284.355 3.533 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2cn(C)nc2c1 587906956 ALXYXDURMWXWGW-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF C=C1CCC=C(COC(C)=O)C(=O)C[C@@H]2[C@H]1C[C@]2(C)CC 2356331227 GWGZWWJGPJAMCO-JZXOWHBKSA-N 290.403 3.838 30 1 CHEF C(#Cc1ccc(CN2CCCC2)cc1)CCN1CCCCC1 45287571 AFLLBHCLMHXGNC-UHFFFAOYSA-N 296.458 3.510 30 1 CHEF COc1cccc2c(NN=Cc3ccccc3F)ccnc12 299810886 SQLPIVVTWFDREX-UHFFFAOYSA-N 295.317 3.829 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2c1cnn2C 587911174 MANQYDODAHHNMY-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF N#Cc1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1 586907027 JDWOLQOLGNNINM-UHFFFAOYSA-N 287.322 3.966 30 1 CHEF C=CCCCCCCCCC/C=C1\C[C@@H](CO)OC1=O 5157650 XOPQVUWGWFRPQD-STTHAQSSSA-N 280.408 3.918 30 1 CHEF CCCc1cc(O)c(Oc2ccc(C#N)cc2)c(O)c1 64491730 ALBALKYYSYBGQI-UHFFFAOYSA-N 269.300 3.714 30 1 CHEF N#Cc1ccc(-c2cc(=O)c3c(ccc4[nH]ccc43)[nH]2)cc1 28570075 AYKQRUQOEWTZTK-UHFFFAOYSA-N 285.306 3.548 30 1 CHEF COc1cc(O)c(OC)c(C)c1C(=O)C=Cc1ccccc1 2356713847 UAXMACRDWPXONB-UHFFFAOYSA-N 298.338 3.614 30 1 CHEF O=C1C=CO[C@@H](/C=C/c2ccc(C(F)(F)F)cc2)C1 84652410 WIIGPGBYYYDQNG-YIALFULDSA-N 268.234 3.590 30 1 CHEF C#C/C=C\C[C@@H]1CC[C@H](CC/C(O)=C\O)[C@@H]2CCCN12 238731316 JQHWZEAZXODLPG-LEUHRKCYSA-N 275.392 3.547 30 1 CHEF O=C(/C=C/c1cnc2ccccc2c1)c1ccc(O)cc1O 27518682 DWDFMSKNPRVZPE-VMPITWQZSA-N 291.306 3.542 30 1 CHEF COc1ccccc1/C(O)=C/C=N/OCc1ccccc1 100642456 IHQPWDKXPPUQNN-UBTMQFKDSA-N 283.327 3.797 30 1 CHEF C/C(=N\OC(=O)N(C)C)c1ccc(-c2ccccc2)cc1 58600103 FPEUASDUGOIJPO-QGOAFFKASA-N 282.343 3.776 30 1 CHEF CCCC[C@@]12C[C@]1(C#N)C(=O)Nc1ccc(Cl)cc12 34821505 RLPQCZRRUVMDKL-GJZGRUSLSA-N 274.751 3.634 30 1 CHEF N#Cc1cccc([C@H](C#N)c2ccc(Cl)cc2Cl)n1 95873004 LWEYYSIYFYMGLJ-GFCCVEGCSA-N 288.137 3.916 30 1 CHEF O/N=C(/c1cc(-c2ccc(O)cc2)ccc1O)C(F)(F)F 299861545 IKMMFSZKJFEVSJ-AQTBWJFISA-N 297.232 3.505 30 1 CHEF Cc1cccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c1 587646949 NOOIPZFYVCYEEM-UHFFFAOYSA-N 277.283 3.923 30 1 CHEF Cc1ccc(C(=O)/C=C\c2nc3c(C)nc(C)cc3[nH]2)cc1 587966889 YZMSHUZRGRSKKU-HJWRWDBZSA-N 291.354 3.779 30 1 CHEF COc1ccc(Cl)cc1C#C/C=C/C(F)(F)F 587913885 MMWPCWRHMHCDLR-XVNBXDOJSA-N 260.642 3.819 30 1 CHEF C=CCCCCCCCC[C@@H]1C[C@@H](CC(=O)OC)C(=O)O1 2356337955 JETQBRJUYZNEII-LSDHHAIUSA-N 296.407 3.788 30 1 CHEF CCCCC(=O)/C=C1/C=C(C)Nc2cccc3cnn1c23 102953091 CUXLXOSXQKMOAH-UVTDQMKNSA-N 281.359 3.966 30 1 CHEF C=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(OC)c(F)c3)CC[C@H]12 95558891 NTCVXIKUWHXRRO-PMUMKWKESA-N 286.346 3.714 30 1 CHEF Cc1c([C@@](O)(C(C)C)C(F)(F)F)ccc(C#N)c1Cl 653887795 FZNPJGVXODXCSQ-LBPRGKRZSA-N 291.700 3.926 30 1 CHEF CCCCCCCCCc1cnc2nc(O)nc(O)c2c1 587562262 UKJXACSPLKOEPI-UHFFFAOYSA-N 289.379 3.729 30 1 CHEF Cc1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1C 587158514 NMCNUIBZXWNRED-UHFFFAOYSA-N 265.291 3.858 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C)c1O 587900872 VRUPNOSLSLTGEI-UHFFFAOYSA-N 272.731 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2[nH]c(O)cc12 587911163 LPMHUEGZTSOLBH-UHFFFAOYSA-N 297.741 3.935 30 1 CHEF O=C(/C=C/c1ccnc2ccccc12)c1ccc(O)cc1O 27518860 CRSOXBNOVGGYPH-VMPITWQZSA-N 291.306 3.542 30 1 CHEF CCCCCCC12C[C@@H]3CC(C[C@@H](C3)C1)/C2=N\NC(=N)N 29135166 OWSFMBXHTOJTOR-XBDWQRDCSA-N 290.455 3.622 30 1 CHEF CCCCCCCCCC[C@H]1C[C@@H](CCO)C(=O)O1 2356505225 WTYOCFGPMRJBIX-CABCVRRESA-N 270.413 3.831 30 1 CHEF CCCCC(=O)C=CC=CCc1ccc(O)c(OC)c1 2356673563 PAMOOMJOWYYTPQ-UHFFFAOYSA-N 274.360 3.815 30 1 CHEF COc1ccccc1/C=C1\CC[C@H](CN2CCCCC2)C1=O 40423388 BVTDDEPJRIHUEG-HJUDDPQBSA-N 299.414 3.544 30 1 CHEF COc1cccc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c12 587188786 VMIZMTROOAGHQP-NSHDSACASA-N 277.327 3.866 30 1 CHEF Cc1ccc(-c2nc3ccc4ncccc4c3[nH]2)cc1C#N 587188052 NDIGMLFOMTZIOB-UHFFFAOYSA-N 284.322 3.958 30 1 CHEF COc1ccc(C2=CC(=O)C[C@@H](c3ccc(F)cc3)C2)cn1 12479725 PBEHURCTSRDWSJ-AWEZNQCLSA-N 297.329 3.759 30 3 CHEF CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)[C@H](O)CCC3(C)C 13373310 PGMGYRXQLKELLG-CQSZACIVSA-N 298.382 3.596 30 1 CHEF C[C@H]1[C@H](CCO)CC[C@H]2[C@@H]3CC[C@H](C#N)[C@@]3(C)CC[C@H]12 13651654 CCGCEMOMUDICFZ-NDTJABFKSA-N 275.436 3.997 30 1 CHEF CCC[C@@H](O)/C=C/C#CCCCCCCCCC(=O)O 26579068 NADJVGJXVGEUIO-WSYSLRRZSA-N 280.408 3.912 30 1 CHEF CC#CCOCC/C=C1/c2ccccc2[C@H](OC)[C@@H]1C 7992074 WIKBRMUYFUUQKZ-NAVKMHBDSA-N 270.372 3.837 30 1 CHEF Cc1nc(C#Cc2cncc(-c3ccccc3)c2)cs1 28364734 GACIWYLZVAYZRP-UHFFFAOYSA-N 276.364 3.913 30 1 CHEF O=C(/C=C(O)/C=C/c1ccccc1)c1cc(F)ccc1O 101664798 ZRQGBYJMEXFUNN-SQKGQWCESA-N 284.286 3.869 30 1 CHEF C=C1[C@H](OC(C)=O)O[C@H]2C=C(C)CCC=C(C)C=C(O)[C@H]12 2356856827 SDRBZYKBCMBPBA-YESZJQIVSA-N 290.359 3.575 30 1 CHEF C[C@@H]1CC2=C(O1)c1ccc3c(c1C(=O)C2=O)CCCC3(C)C 140676301 CAHVBEASHABWEV-SNVBAGLBSA-N 296.366 3.586 30 1 CHEF C=C1C[C@H](c2ccc(-c3ccccc3)cc2)OC1=O 95798326 SWYSESYIKGJHAY-MRXNPFEDSA-N 250.297 3.898 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C(C)(C)N)c1 587904126 CDKGFBDXEPCIHF-UHFFFAOYSA-N 299.801 3.942 30 1 CHEF CC(=O)N(O)c1ccc2c(ccc3ccccc32)c1 2038289 WRPWMYJHLMNVFA-UHFFFAOYSA-N 251.285 3.735 30 1 CHEF O=C1/C(=C\c2ccncc2)[C@H](c2ccccc2)n2cccc21 103233018 HIKZBJPVOAHDJS-ZUTYSQTGSA-N 286.334 3.752 30 1 CHEF Clc1cccc2nc(C#Cc3ccccn3)ccc12 95588254 BVNCVGWDWJCVNB-UHFFFAOYSA-N 264.715 3.683 30 1 CHEF COCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906001 ONSWTEBXELYIBK-UHFFFAOYSA-N 286.758 3.895 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ncc(F)cc1Cl 587917204 BXQLZHOSKWSBGR-UHFFFAOYSA-N 296.128 3.936 30 1 CHEF CCCCCCCCCCCCNC(=O)C[N+](C)(C)C 117225326 GEPTUQRCHXRPII-UHFFFAOYSA-O 285.496 3.730 30 1 CHEF O=C(O)c1ccc(-c2cccc(F)c2)cc1CS 1772615470 DRZHXUSTVPLNCE-UHFFFAOYSA-N 262.305 3.621 30 1 CHEF CC1(C)CC(=O)C2=C(C1)OC(=N)[C@H](C#N)[C@@H]2c1ccccc1 169688806 HWBQAEYOFZUECC-DOMZBBRYSA-N 294.354 3.561 30 1 CHEF C=CCOc1ccc(C/N=N/c2ccccn2)cc1OC 169690715 ZXUYEAPQNREMMC-VHEBQXMUSA-N 283.331 3.939 30 1 CHEF CN(C)C[C@@H]1CC/C(=C\c2ccc(Cl)c(Cl)c2)C1=O 6371987 GJVQAIAVRGBAEN-VNKGSWCUSA-N 298.213 3.918 30 1 CHEF CCCCCCCCOC(=O)c1cc(OC)ccc1O 3612733 IVWRXWGNNXFFOH-UHFFFAOYSA-N 280.364 3.918 30 1 CHEF in-vivo CC(=O)C=CC=CC=CC=Cc1ccc(OC(C)=O)cc1 2356698090 GAAXXZAOAYYGLR-UHFFFAOYSA-N 282.339 3.883 30 1 CHEF CC1=C(O)C(=O)c2ccc3c(c2C1=O)CCCC3(C)C 38264757 WVNHZYWELWUNOV-UHFFFAOYSA-N 270.328 3.512 30 1 CHEF CCC(=N\O)/C(C)=C/c1ccc(C(F)(F)F)nc1 49036161 MBALMLHWRGTQOO-FVKMJGKXSA-N 258.243 3.744 30 1 CHEF Cc1cc(O)nc2cc(/N=C/c3ccccc3O)ccc12 299871395 YKERSOIQIGIMCN-VCHYOVAHSA-N 278.311 3.705 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1C1(N)CC1 587901783 SJIRKYKCCZVOSJ-UHFFFAOYSA-N 297.785 3.696 30 1 CHEF Cc1cc(C(O)=C2Sc3ccccc3C2=O)c(C)n1C 1857595965 ZUTBQRBESICBMV-UHFFFAOYSA-N 285.368 3.857 30 1 CHEF O=C1/C(=C/c2cccc(Cl)c2)Oc2ccc(O)cc21 53244062 UIYVBAPCCGOTJT-AUWJEWJLSA-N 272.687 3.662 30 1 CHEF C#CCOCCCOc1ccc(Oc2ccccc2)cc1 103184552 CTHBAHNIRMLDDP-UHFFFAOYSA-N 282.339 3.898 30 1 CHEF C=C1CC[C@H](C(C)C)[C@H](OC(C)=O)C=C(C)CCC1=O 2356692537 AVAKLDDZTZIJEJ-NVXWUHKLSA-N 278.392 3.836 30 1 CHEF O=C1/C=C/Cc2ccc(O)c(c2)-c2cc(ccc2O)CCC1 14772529 INUZWPPMWHOADU-ORCRQEGFSA-N 294.350 3.769 30 1 CHEF COc1cccc(C(=O)C/C=N/c2cc(C)ccc2O)c1 169688420 UIJGBRZBYPHSNM-GIJQJNRQSA-N 283.327 3.685 30 1 CHEF Cc1nc(C#Cc2ccc(N3[C@@H](C)CC[C@H]3C)nc2)cs1 169698704 HUVBJUGVVNPMFP-BETUJISGSA-N 297.427 3.624 30 1 CHEF Brc1ccc(/N=C\c2ccccn2)cc1 102697108 LTOKAWDMGFEDOZ-DHDCSXOGSA-N 261.122 3.595 30 1 CHEF C[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1cccc(Cl)c1 103199077 WHXIEJRFPFJGKS-GXFFZTMASA-N 278.783 3.703 30 1 CHEF C=C1c2[nH]c3ccccc3c2[C@H]2NCC[C@@H]1/C2=C\C 238760719 DRUGMPRZGUYCGM-XPMKLESDSA-N 250.345 3.792 30 1 CHEF CCC[C@@H](C)[C@]1(CC#N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426727 FKROAIMWDRUPSN-OMPKRAJASA-N 299.370 3.531 30 1 CHEF Cc1nn(C)c(C)c1/C=C\C(=O)c1coc2ccccc12 587280725 VHUUZABXFAHKGQ-HJWRWDBZSA-N 280.327 3.679 30 1 CHEF C=CCc1cccc2nc([C@@H]3C[C@@H](C)CCO3)[nH]c12 586917982 ZDBWSVBZJKCGQK-FZMZJTMJSA-N 256.349 3.779 30 1 CHEF CCCCCCC/C=C1\CC[C@@H](CN(C)C)C1=O 1625830 OUYPGIITRFVOCB-IPJDOKCGSA-N 251.414 3.814 30 1 CHEF C[C@@H]1CC[C@@H]2C3=C(C[C@]4(C)CCC[C@@H]1[C@H]24)C(=O)C=CC3=O 1857534411 VRUXXDDPMVOWJE-ORERKPRQSA-N 284.399 3.863 30 1 CHEF CCC[C@H](O)/C=C/C#CCCCCCCCCC(=O)O 26579069 NADJVGJXVGEUIO-UKYUDJEDSA-N 280.408 3.912 30 1 CHEF CCCCOc1ccc([C@H](CC)N(O)C(C)=O)cc1 29570828 HYJBVXBDKLRUPY-HNNXBMFYSA-N 265.353 3.554 30 1 CHEF C#Cc1cc(Cl)c(-n2cc(CCCC)nn2)c(Cl)c1 28825635 HDIDQXQPKFTVHL-UHFFFAOYSA-N 294.185 3.898 30 1 CHEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)C(=O)C4=C(C(=O)[C@H](C)C4)[C@@H]13)C2(C)C 2356399462 VYBBQJWRIBGXEQ-ZLQFANNPSA-N 298.426 3.965 30 1 CHEF CCCCCC=CC(=O)CCC[C@@H]1C[C@@H]2O[C@H]2CCCN1 2356655239 CFZBYEMAQOZSHS-NJAFHUGGSA-N 293.451 3.772 30 1 CHEF C=C1C(=O)C=C[C@H]2[C@]1(C)CC[C@H]1C[C@@](C)(O)CC[C@@]12C 64512118 IHFRPKCRDFDADJ-FUJDEKNSSA-N 274.404 3.655 30 1 CHEF CCCCCCCC1=CC(=O)C(C(C)C)=C(OC)C1=O 473083735 DDCWRCBTMXQMOC-UHFFFAOYSA-N 278.392 3.982 30 1 CHEF O=C(/C=C/c1ccc(F)c(Br)c1)c1ccc[nH]1 653778076 QOOBGCYCMNPSOB-GQCTYLIASA-N 294.123 3.812 30 1 CHEF COc1cccc2nc(CSc3ccccc3C#N)[nH]c12 586964873 NBWWDCHTKDEOPC-UHFFFAOYSA-N 295.367 3.735 30 1 CHEF Oc1c(Cl)cc(Cl)cc1/C=N/Nc1ccccn1 5594508 JGDHSTZQVZGSEG-FRKPEAEDSA-N 282.130 3.540 30 1 CHEF C=CCOc1ccc2c(c1)ncn2-c1ccccc1 3815796 GVNFMUIESFTDEE-UHFFFAOYSA-N 250.301 3.590 30 1 CHEF CCC1=C2CC[C@@]3(CC)[C@@H](CC[C@H]3O)[C@H]2CCC1=O 253712163 ZBYLVISPPYNXGG-DIECFANBSA-N 262.393 3.633 30 1 CHEF CC1(C)OC(=S)Nc2ccc(-c3coc(C#N)c3)cc21 13488865 OEVOYVHAFYXKNX-UHFFFAOYSA-N 284.340 3.780 30 1 CHEF Cc1cc(C)nc(N/N=C\c2cccc3ccccc23)n1 38193621 CUJAPUSHKBHUAZ-WQRHYEAKSA-N 276.343 3.693 30 1 CHEF CCCCCC/C=C/COC(=O)c1ccc(O)c(O)c1 43366155 PBEBHODSCJDNIT-BQYQJAHWSA-N 278.348 3.781 30 1 CHEF CC[C@]1([C@@H](C)S)CC(=O)c2ccc3c(c2O1)CCCC3 587532324 MALDZNCTYGRIQU-PIGZYNQJSA-N 290.428 3.998 30 1 CHEF CCCc1c(O)ccc2c1O[C@H]([C@H](C)CCC#N)CC2=O 587470366 SWQASXKJXFTUMN-BZNIZROVSA-N 287.359 3.618 30 1 CHEF C#Cc1ccc(OC)c(C#Cc2cc(Cl)ccc2OC)c1 587901347 ZSQMWPVQWFNDIZ-UHFFFAOYSA-N 296.753 3.738 30 1 CHEF CN1CCCC[C@]1(C)CCc1c[nH]c2ccc(C#N)cc12 45374169 ODTMVRFUHYNXGM-GOSISDBHSA-N 281.403 3.847 30 1 CHEF C=C[C@]1(C)C=C2CC[C@H]3[C@H](CO)CC(=O)C[C@]3(C)[C@H]2CC1 138286762 IHPHTXNABFCIOO-GBBGEASQSA-N 288.431 3.903 30 1 CHEF CC1(C)C(=O)Nc2ccc(-c3ccc(C#N)s3)cc21 13860673 IJZKPGCSGWNFLE-UHFFFAOYSA-N 268.341 3.516 30 1 CHEF CN(C)C[C@]1(C)CC/C(=C\c2ccc(Cl)cc2)C1=O 17198803 WYWOFWJGERPWRN-ISBHARSQSA-N 277.795 3.654 30 1 CHEF CN(C)/C=N/c1cc(-c2ccccc2)nn1-c1ccccc1 103215931 FVOQGKNBRPKQDR-XMHGGMMESA-N 290.370 3.761 30 1 CHEF CCCCN(CC)CC#CCOCc1ccc(Cl)cc1 103242406 CUMBVUIXGKSPDS-UHFFFAOYSA-N 293.838 3.982 30 1 CHEF C=CCC=CCC=CC=C[C@@H](O)CCCCC(=O)O 2356486768 CZGIKANMUWRLIP-OAHLLOKOSA-N 264.365 3.627 30 1 CHEF C=C[C@@H]1C(=C)CC[C@@H]2[C@]3(C)CCC(=O)C(C)=C3CC[C@]12O 2356722340 DPNLQJIMSLBJNN-AXUOBQJMSA-N 286.415 3.965 30 1 CHEF Cc1ccc(-c2cncn2Cc2ccc(C#N)cc2)cc1 45385010 DWILASUQXSLXIX-UHFFFAOYSA-N 273.339 3.779 30 1 CHEF in-vivo CCc1ncccc1C#Cc1cc(Cl)ccc1OC 587903100 JXDGIHOWHBMSJE-UHFFFAOYSA-N 271.747 3.706 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(CO)c1 587904446 MESLBVYLFXQBRW-UHFFFAOYSA-N 286.758 3.549 30 1 CHEF C/C(=N\Nc1ccccn1)c1ccc(Br)s1 7993932 AWIPJCWWORBJLY-RIYZIHGNSA-N 296.193 3.742 30 3 CHEF C#C[C@]1(O)CCC2=C3C=Cc4cc(O)ccc4[C@H]3CC[C@@]21C 27651475 DKIQLHPGYOUWPE-UXPWSPDFSA-N 292.378 3.757 30 1 CHEF Cc1cc(Cl)ccc1C#Cc1nc2c(C)nccc2[nH]1 587067077 MMGDLFJGYKGZKR-UHFFFAOYSA-N 281.746 3.628 30 1 CHEF COc1ccc(Cl)cc1C#CCc1cccc(C=O)c1 587899073 YWDAXEANVKGNBB-UHFFFAOYSA-N 284.742 3.755 30 1 CHEF N#Cc1ccc(-c2nc3cc(F)c(F)c(F)c3[nH]2)cc1F 587142792 DEDLBUASRBVVAW-UHFFFAOYSA-N 291.207 3.658 30 1 CHEF Cc1cc2c(cc1F)[C@@](C)(c1ccc(C#N)cc1F)NCC2 962296703 GZSGMGLSDAMFGL-GOSISDBHSA-N 298.336 3.554 30 1 CHEF N#Cc1cccc(-c2cnnc(-c3ccccc3F)c2)c1 13673509 HNKGGOINWLAPIU-UHFFFAOYSA-N 275.286 3.821 30 1 CHEF CN(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2 29239158 VSNGZUTZRHENIM-FNORWQNLSA-N 296.414 3.613 30 1 CHEF CC/C=C\C#CC#CCCCCCCCCN(C)CCO 238737818 FXICUPVRYGKJLQ-PLNGDYQASA-N 289.463 3.614 30 1 CHEF N#Cc1ccc(-c2nnc(SCc3ccccc3)o2)cc1 95755266 OPMKTXZDVNUBBX-UHFFFAOYSA-N 293.351 3.901 30 1 CHEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(O)cc2[nH]1 587067387 XSRZVFRDSYFJIK-UHFFFAOYSA-N 282.730 3.630 30 1 CHEF N#Cc1ccc2c(C(=O)c3c(F)cccc3F)coc2c1 587277951 JDABYUGKJUCVJW-UHFFFAOYSA-N 283.233 3.814 30 1 CHEF CCCCCCCOCN1C=CC(=CN=O)C=C1 211505574 XHINHVBBDYEDNM-UHFFFAOYSA-N 250.342 3.924 30 1 CHEF CCC(CC)c1[nH]c2cc([N+](=O)[O-])ccc2c1C#N 587646477 BDBWVPOTLQJWIX-UHFFFAOYSA-N 257.293 3.851 30 1 CHEF C#C[C@]1(O)CCC2=C3C=Cc4cc(O)ccc4[C@H]3CC[C@]21C 27651471 DKIQLHPGYOUWPE-AHRSYUTCSA-N 292.378 3.757 30 1 CHEF C=CCNC(=S)N1CC[C@H]2C[C@H]1c1c(Cl)cccc12 103053780 SINSPZZRRUNMPE-GWCFXTLKSA-N 292.835 3.635 30 3 CHEF CO/N=C/C=C/c1ccccc1OC(=O)c1ccccc1 28949850 BVHKKXDWPXBWGO-TYUKPDHWSA-N 281.311 3.551 30 1 CHEF C=C[C@@H](CC(=O)c1ccc(O)cc1)c1cccc(OC)c1 84757246 GYSWAVHDDVDSFB-ZDUSSCGKSA-N 282.339 3.943 30 1 CHEF CCC(CC)[C@]1(CC#N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587427215 HUVIYRRXAHTKKG-KDOFPFPSSA-N 299.370 3.531 30 1 CHEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cn1 587907604 CXKINSRYZABWCW-UHFFFAOYSA-N 287.746 3.542 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(N)c1C 587899412 CPPCWCAAGSITSV-UHFFFAOYSA-N 285.774 3.947 30 1 CHEF C=C(C)[C@H]1Cc2c(CCc3ccccc3)cc(O)c(O)c2O1 13462946 VZWYZUDYLMYHEW-QGZVFWFLSA-N 296.366 3.763 30 1 CHEF C=CC(C)(C)c1c(O)c2ccc(=O)oc2c2ccoc12 14448300 PLIQWTXXYHCEJG-UHFFFAOYSA-N 270.284 3.708 30 1 CHEF CC(=O)Nc1ccc(/C=C/c2ccc(C#N)cc2)cc1 25992353 HGVYNVVDNDXNOG-NSCUHMNNSA-N 262.312 3.687 30 1 CHEF O=C1C(c2ccc(Cl)cc2Cl)=C(O)N2CCCC[C@@H]12 103194153 CMNDCDMKAAAHFL-NSHDSACASA-N 298.169 3.657 30 1 CHEF C=C1[C@H]2[C@H]3[C@@H](C(C)C)CC[C@H](C)[C@]23C[C@H]1OC(C)=O 238754662 BSGDRMJQSPMYLV-YRODCZBQSA-N 262.393 3.813 30 1 CHEF C[C@@H]1C2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12 253676594 GYXFOOCGIVDNFH-PXABDHKUSA-N 286.415 3.943 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2cc(O)[nH]c2c1 587907487 NWOLXHZYNVIMOL-UHFFFAOYSA-N 297.741 3.935 30 1 CHEF COc1ccc(Cl)cc1C#CCc1c(C)noc1C 587898260 HKUOBFMCZUHHSF-UHFFFAOYSA-N 275.735 3.548 30 1 CHEF CC(C)(C)C#C/C=C/CNc1cccc2c1CCC(=O)N2 29242768 WJIWZINPWRBGKM-GQCTYLIASA-N 282.387 3.589 30 1 CHEF CC(=O)OCC(C)=CCC[C@H](C)[C@H]1CCC(C)=CC1=O 2356632370 LBPHJZYAXMUWEP-GOEBONIOSA-N 278.392 3.838 30 1 CHEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1C=CC2=O 61946827 HPZATWUSKPNIHH-NKJPCILVSA-N 288.431 3.735 30 3 CHEF C=C1C(=O)O[C@H](CCCC)[C@@H]1CCc1ccccc1 299825816 FYBYSEGZAOWQAY-HZPDHXFCSA-N 258.361 3.907 30 1 CHEF Cc1ccccc1-c1[nH]c2cc([N+](=O)[O-])ccc2c1C#N 587647061 OEHVGWPXCXPPOR-UHFFFAOYSA-N 277.283 3.923 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc2cc[nH]c2nc1C 587903478 SKHQHAPEGVVCDV-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF C=C[C@](C)(O)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O 15213511 IOYFHYVFUVDQFC-RVSUXWIQSA-N 280.408 3.938 30 1 CHEF N/C(=C\C(=O)c1ccc(Cl)cc1)C(F)(F)C(F)(F)F 103208039 DPQFDNXOOPVEHC-UITAMQMPSA-N 299.626 3.563 30 1 CHEF CC1(C)CC(O)=C/C(=N/C2CC(C)(C)NC(C)(C)C2)C1 104690254 UTBBNARVIDZVJR-PDGQHHTCSA-N 278.440 3.999 30 1 CHEF Cc1ccc(/N=C2\C(Cl)=C(O)O[C@@H]2OC(C)C)cc1 102874812 QHLIHVRFLLRYBL-AOHITCTBSA-N 281.739 3.815 30 1 CHEF N=C(N)c1ccc2cc([C@H]3O[C@@H]3c3ccccc3)ccc2c1 58602852 RZYGGGSOUBZFKW-QZTJIDSGSA-N 288.350 3.936 30 1 CHEF O=C1C[C@H](c2ccco2)CC2=Nc3ccccc3NC=C12 101500150 ZKTPNILDBQEYPD-LLVKDONJSA-N 278.311 3.808 30 1 CHEF C=CCNc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N 33855459 FASVOYVPXAFUKE-UHFFFAOYSA-N 286.549 3.988 30 1 CHEF N#CCCCCOc1c2ccoc2cc2oc(=O)ccc12 43129767 LOWLDJXILSIWLY-UHFFFAOYSA-N 283.283 3.612 30 1 CHEF C=CC(C)(C)c1nc2c(Cl)cnc(Cl)c2[nH]1 587954109 CWESIJHVVLNFFA-UHFFFAOYSA-N 256.136 3.728 30 1 CHEF [N-]=[N+]=Nc1c(C=O)c(=O)n(-c2ccccc2)c2ccccc12 17253726 PIFHHBVAVREDMY-UHFFFAOYSA-N 290.282 3.745 30 1 CHEF CCCCCCCC=CC[C@@H](O)[C@@H]1CCCC(=O)O1 2356427249 UCVZBUBBCKGYSY-CABCVRRESA-N 268.397 3.750 30 1 CHEF C=C1OC(=O)C(=CCCCCCCCCCC)[C@@H]1O 2356532793 YGFBEYXVYDNDKK-OAHLLOKOSA-N 266.381 3.875 30 1 CHEF CC[C@@H](CC[C@H]1OC1(C)C)c1cc(O)ccc1O 95580119 VFXDMYVXYSSZTQ-IINYFYTJSA-N 250.338 3.549 30 1 CHEF N#C[C@@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587504751 KZPCIINFCRANAA-IFXJQAMLSA-N 295.382 3.983 30 1 CHEF C=CCc1cccc2nc(CCc3scnc3C)[nH]c12 587028593 WTAKEUOVLAOZJR-UHFFFAOYSA-N 283.400 3.842 30 1 CHEF C=CCc1cccc([C@@H]2NCCc3ccc(F)c(C)c32)c1O 962294318 BSXVGKFRSQAJFM-SFHVURJKSA-N 297.373 3.803 30 1 CHEF C=C1C(=O)O[C@@H](CCCCCCCC)[C@H]1CCCO 1772597006 YDZWJVRMMJVPDR-GJZGRUSLSA-N 268.397 3.607 30 1 CHEF CCC/C(O)=C1\C(=O)C[C@@H](c2ccccc2)C\C1=N\C 1779851107 HOFYYABHHOOFBI-AWIBBDPBSA-N 271.360 3.816 30 1 CHEF C=C[C@](O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F 653863952 KBMOFJHJKCXQNL-JTQLQIEISA-N 295.182 3.513 30 1 CHEF COc1cc(/C=C/C(=O)/C=C/c2ccccc2)ccc1O 200284764 OWMZGUBUDLVATO-AMMQDNIMSA-N 280.323 3.697 30 1 CHEF CC(=O)C(C(C)=O)=C1SC[C@H](c2ccccc2)S1 5127524 TVVYLFVYBGMHIA-GFCCVEGCSA-N 278.398 3.597 30 1 CHEF Cn1c2cc(Cl)ccc2c2ccc3c(c21)C(=O)C=CC3=O 1635410 SPWIYWDVWJKLLV-UHFFFAOYSA-N 295.725 3.920 30 1 CHEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccoc2)n1 29125870 KJIKJSFCVJETRG-UHFFFAOYSA-N 290.244 3.654 30 1 CHEF C=C(C)[C@H](CCC(C)=O)C[C@H]1O[C@]1(C)CC=CC(C)=O 2356795791 MLJVGWGTAHISFU-BRWVUGGUSA-N 278.392 3.631 30 1 CHEF C[C@@H]1CC[C@@H]2[C@H](CNCS)CC[C@@H]3[C@@H]([C@@H]21)C3(C)C 2356824667 GWZDVUKFLKGRKC-FVUFVHQMSA-N 267.482 3.808 30 1 CHEF C[C@@H](C(=O)O)c1ccc(/C=C2\CCCCCC2=O)cc1 26275986 VLHQCKATZALVBE-PKVLTRFUSA-N 272.344 3.791 30 1 CHEF CSC(=CC(=O)/C=C/c1cccc([N+](=O)[O-])c1)SC 95574401 MXGYOHJDOYQBJY-VOTSOKGWSA-N 295.385 3.745 30 1 CHEF CCCCCCC[C@H]1CC(=O)c2c(O)cc(O)cc2O1 299832577 JVQSZVMAHXUJJL-LBPRGKRZSA-N 278.348 3.792 30 1 CHEF N#Cc1ccc2nc(CCc3ccccc3Cl)[nH]c2c1 587059062 LRSWMDSXVLPVQH-UHFFFAOYSA-N 281.746 3.873 30 1 CHEF C#Cc1cccc(-c2nc3cc(C)c(F)cc3[nH]2)c1 586881432 WKQJDAKMGNRING-UHFFFAOYSA-N 250.276 3.659 30 1 CHEF Cc1cc(F)c2nc(C=NOCc3ccccc3)[nH]c2c1 587189669 DPAXWJQMXPTLBJ-UHFFFAOYSA-N 283.306 3.561 30 1 CHEF CC1=C2CCc3cc(-c4cccnc4)ccc3N2CCC1=O 13580682 UFOSTLJVVMPWOG-UHFFFAOYSA-N 290.366 3.748 30 1 CHEF Cc1ccc(/N=C/[C@@H]2Sc3ccccc3NC2=O)cc1 169688895 ATNUEDOEKGHJJL-ADFUCPMPSA-N 282.368 3.810 30 1 CHEF O/C(=C\C=N\c1ccccc1O)c1ccc(F)cc1 104702317 VJIDLFSERLWJLS-WXYRWYTRSA-N 257.264 3.833 30 1 CHEF [O-]/[N+](=C\c1ccccc1)c1ccc(Br)cc1 36387678 BPNZYXZOTDGFSK-GDNBJRDFSA-N 276.133 3.710 30 3 CHEF CCC[C@@H](C)c1[nH]c2c(C(=O)O)cccc2c1C#N 587638890 XIRKCPNZSVPVMK-SECBINFHSA-N 256.305 3.641 30 1 CHEF CC#CCCC[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587488035 HSCIPOXSCPNUKE-CYBMUJFWSA-N 286.371 3.872 30 1 CHEF CCCCCN(Cc1ccc(Cl)nc1)/C(C)=N/C#N 103182124 KZXSNLGQJXVOEY-LDADJPATSA-N 278.787 3.627 30 1 CHEF Cc1cc(Cl)ccc1C#Cc1nc2cccc(C#N)c2[nH]1 587066895 JALKBGFRTAJRAZ-UHFFFAOYSA-N 291.741 3.796 30 1 CHEF C#CCC1(c2nc3c(Cl)ccnc3[nH]2)CCCCC1 586877690 KNNBLOSCANETOM-UHFFFAOYSA-N 273.767 3.837 30 1 CHEF CC(=O)C1=C(O)C=C(c2ccco2)C[C@@H]1c1ccco1 17917428 HBBZBPYWCXOEEQ-GFCCVEGCSA-N 270.284 3.845 30 3 CHEF Cc1ccc(N/C=C2\C=C(Cl)C=C(Cl)C2=O)nc1 104025930 MLGNWKBVKPSFPR-VQHVLOKHSA-N 281.142 3.514 30 3 CHEF CC(C)C[C@H](C(=O)NCC#N)c1cccc2ccccc12 59701884 URLPUIFVZSVAFC-KRWDZBQOSA-N 280.371 3.609 30 1 CHEF C#CC[C@](O)(c1ccccc1)c1ccc(Cl)cc1 2356313227 VOQJMLLDUMKDPP-INIZCTEOSA-N 256.732 3.599 30 1 CHEF CCCCCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O 36338450 SHZWHEHUJBKFHZ-KECPUOCWSA-N 295.423 3.868 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2n[nH]cc2c1C 587902659 KKHAMZHZAZKDCV-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF N#Cc1ccc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc2c1 587070259 GWPUACVWKPMHHS-UHFFFAOYSA-N 295.729 3.513 30 1 CHEF Cn1ccc2cc(C#Cc3c(F)cccc3F)ccc21 1857771174 SPPDIZMJRZTHGD-UHFFFAOYSA-N 267.278 3.856 30 1 CHEF O=C(C1=C(O)/C(=C/c2ccc(O)cc2)CCC1)C(F)(F)F 5790546 QJCMMXJULTXAEV-CSKARUKUSA-N 298.260 3.903 30 3 CHEF CO[C@@H]1C=CC(=O)[C@@](C)(c2ccc(-c3ccccc3)cc2)O1 33815017 QUASWCNNVKNKNH-RBUKOAKNSA-N 294.350 3.697 30 1 CHEF C=C[C@@](C)(C=Cc1ccc(O)cc1)CC[C@@H](O)C(C)(C)O 2356673579 QIXGHNLALDUHDP-AEFFLSMTSA-N 290.403 3.510 30 1 CHEF C=C[C@]1(CO)C=C2C(=O)C[C@@H]3C(=C)CCC[C@]3(C)[C@H]2CC1 2356718473 XJSMBGYPRPWBKL-QFHJOOASSA-N 286.415 3.823 30 1 CHEF Cc1cccnc1Nc1nc2ccc(C#N)cc2s1 40915050 WLVTZRUASGVFIO-UHFFFAOYSA-N 266.329 3.615 30 1 CHEF C[C@]1(/C=C2/C=C/CCCCC2)SC(=O)C=C1O 40379692 FJIIRCPFXKGJOU-RBOFQWHGSA-N 250.363 3.907 30 1 CHEF C=CC[C@@]1(C)C[C@]2(C)C[C@@H](Cc3ccccc32)N1C 40373545 SXRFGJMBHBYIEE-NJAFHUGGSA-N 255.405 3.929 30 1 CHEF Cc1cc2[nH]c(C=NOCc3ccccc3)nc2cc1F 587190113 JNLMEXRXKUESGU-UHFFFAOYSA-N 283.306 3.561 30 1 CHEF N#Cc1ccc(OCc2nc3cccc(Cl)c3[nH]2)cc1 587190716 NZXICNFIRSCEMU-UHFFFAOYSA-N 283.718 3.667 30 1 CHEF N#Cc1cccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12 586889973 OKSGCVIQTDTVDN-BEFAXECRSA-N 285.350 3.806 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H](N)CC2 587906981 AFDLWEQKGUEYMZ-QGZVFWFLSA-N 297.785 3.694 30 1 CHEF C=CCOCC/C=C1\c2ccccc2[C@H](OC)[C@@H]1C 13783090 XNZDUOBXSCICTB-SRRLQIGMSA-N 258.361 4.000 30 1 CHEF CC[C@@H]1OC(=O)CCCCC=CCC=C[C@@H]2[C@@H]1C[C@H]1O[C@H]12 2356444743 GZNRNQVZDUCYFB-JFBPSJKJSA-N 290.403 3.788 30 1 CHEF CCCCCCCCOC(=O)c1ccc(O)c(O)c1 43356622 BPRDKTKLZBOBGP-UHFFFAOYSA-N 266.337 3.615 30 1 CHEF C=CCc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3 45366499 BWQTWPFTINQQEK-QGZVFWFLSA-N 291.394 3.873 30 1 CHEF in-vitro C=C1CN2[C@H]3CC[C@H]2[C@H]1[C@H](c1ccc(Cl)cc1)C3 261167420 SFVKEKBNXMUWFU-YHUYYLMFSA-N 259.780 3.846 30 1 CHEF C=CCOCC/C=C1/c2ccccc2[C@H](OC)[C@@H]1C 7992388 XNZDUOBXSCICTB-GSWOYPRGSA-N 258.361 4.000 30 1 CHEF C=C(C)[C@H](O)Cc1cc(C(C)=O)cc(CC=C(C)C)c1O 238743645 WDJGQBRBEJEIND-QGZVFWFLSA-N 288.387 3.583 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(C)nc1C1CC1 587903532 TWPMNUVOFKYYJU-UHFFFAOYSA-N 298.773 3.724 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CC[C@@H]2O 587908147 UUXSPLNYBCRBSD-KRWDZBQOSA-N 298.769 3.728 30 1 CHEF CCCCCCCCC=CC[C@H](CNC(C)=O)OC(C)=O 2356306166 GADBMYAHURZBCI-QGZVFWFLSA-N 297.439 3.751 30 1 CHEF O=C(/C=C/c1ccc(-c2ccc(F)cc2)cc1Cl)NO 84759190 FVRUOOIARSHCJN-VMPITWQZSA-N 291.709 3.665 30 1 CHEF C=C[C@@H](O)/C=C/C#CC[C@H]1O[C@H]1CCCCCCC 238731803 AOXSLJSDFVRCQA-GFTDLBPVSA-N 262.393 3.611 30 1 CHEF Cc1cc(/N=C/c2cccnc2)c(C(C)C)cc1O 95597011 SJBLIQMHBRMZSP-VCHYOVAHSA-N 254.333 3.970 30 1 CHEF N#Cc1c(-c2ccccc2F)[nH]c2cc([N+](=O)[O-])ccc12 587645860 MQCJSARGBQYDAJ-UHFFFAOYSA-N 281.246 3.754 30 1 CHEF CO[C@@H](/C(=N\O)c1ccc(Cl)cc1)c1ccccc1 13142060 GWIGKMUIRGDAEF-ARSNJYAISA-N 275.735 3.906 30 1 CHEF C=C[C@H](O)/C=C\C#CC[C@H]1O[C@@H]1CCCCCCC 100783616 AOXSLJSDFVRCQA-YSTOOBKUSA-N 262.393 3.611 30 1 CHEF endogenous,in-man C=C1CCC[C@]2(C)CC[C@H]([C@H](C)C(=O)OC)C[C@@H]12 2356662966 OJTGUOYFUNIICR-RZLSGREXSA-N 250.382 3.958 30 1 CHEF Cc1c(C)c2ccc(/N=C/c3ccccc3O)cc2oc1=O 299865767 OCEGQDAYHXMRMT-VXLYETTFSA-N 293.322 3.866 30 1 CHEF COc1cccc(Cc2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587930557 JTYCIZYBWHKLJK-UHFFFAOYSA-N 297.745 3.687 30 1 CHEF N#Cc1ccc(Oc2ccc(-c3ccccc3)nn2)cc1 1857588187 AAPSMPWWBMNOFG-UHFFFAOYSA-N 273.295 3.808 30 1 CHEF CC#CC#CCCCCCCC=CC(=O)NCC(C)C 2356585982 HXUDRRKZZBAXQR-UHFFFAOYSA-N 273.420 3.682 30 1 CHEF Cc1c([C@@](O)(C2CC2)C(F)(F)F)ccc(C#N)c1Cl 653887821 MTWNBQYBOJFXKC-LBPRGKRZSA-N 289.684 3.680 30 1 CHEF C[C@@H](C#N)c1c(-c2cccnc2)[nH]c2cccc([N+](=O)[O-])c12 587648259 ARRZIXUHNSLOCU-JTQLQIEISA-N 292.298 3.765 30 1 CHEF N#C[C@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587503745 IILPHZMBKHOEGX-SGTLLEGYSA-N 281.355 3.593 30 1 CHEF C#Cc1cccc(-c2nc3ccc(C(C)(C)C)nc3[nH]2)c1 586878754 AIVSFLNPVDZSJO-UHFFFAOYSA-N 275.355 3.904 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(F)cc(N)cc1F 587915329 OVJKMAWXFFIMSO-UHFFFAOYSA-N 293.700 3.609 30 1 CHEF CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)/C=C\C1=O 169293860 DKDFGCPSHOZKHJ-QFZKEODISA-N 296.407 3.583 30 1 CHEF C=CC[C@]1(C)CCCC[C@@]1(O)C[S@](=O)c1ccccc1 102961518 MNHNOMPUSCDZMJ-MBOZVWFJSA-N 292.444 3.682 30 1 CHEF C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2356617893 WJIQCDPCDVWDDE-USKSYIOISA-N 286.415 3.943 30 1 CHEF C=C1C(=O)C[C@H]2[C@H]3[C@H]1[C@@]2(CC(C)=O)CCCC3(C)C 2356686503 IUVDAGINWLFFFJ-NZUILWFCSA-N 260.377 3.553 30 1 CHEF C[C@@H]1CC(=O)C=C(Nc2ccc(OC(F)(F)F)cc2)C1 40872828 UGAXHNUNCJHHAF-VIFPVBQESA-N 285.265 3.880 30 1 CHEF CCCCCCCCCC/C=C(/C(=O)OC)[C@H](O)C(C)=O 85892834 BEYWPGROMZUINL-QJPKHSJYSA-N 298.423 3.567 30 1 CHEF in-vitro Cc1cc(F)c2nc(-c3ccc(F)cc3C#N)[nH]c2c1 587157932 PTNWYYZFJAGFEO-UHFFFAOYSA-N 269.254 3.688 30 1 CHEF COc1ccccc1CC(=O)c1coc2cc(C#N)ccc12 587279417 SLSQANMZYXNXSD-UHFFFAOYSA-N 291.306 3.738 30 1 CHEF Cc1nc(C#Cc2cccc(OC(F)(F)F)c2)cs1 13680886 NMQRDWZUUYMPNZ-UHFFFAOYSA-N 283.274 3.750 30 1 CHEF C=CCCCCCCC=CC[C@H](CNC(C)=O)OC(C)=O 2356306626 OSCKENFFHJHERR-QGZVFWFLSA-N 295.423 3.527 30 1 CHEF CCC/C(=N\Nc1nc2ccccc2o1)c1ccccn1 35064730 VYXWRICCLUWAEQ-CPNJWEJPSA-N 280.331 3.839 30 1 CHEF Cc1nc(C#Cc2ccc(N3CCCCCC3)nc2)cs1 137248631 LWSIVTHPKKLLHI-UHFFFAOYSA-N 297.427 3.627 30 1 CHEF O=C1/C(=N/Nc2ccccc2)C(O)=Nc2cc(Cl)ccc21 96910625 JEPMTRMIQQVPPA-UYRXBGFRSA-N 299.717 3.592 30 1 CHEF C[C@@H]1CC2=C3C=C[C@]4(C)[C@@H](CC[C@]4(C)O)[C@H]3CCC2=CC1=O 253638642 RNPOXMGMHWRNQM-ZWOQGSHPSA-N 298.426 3.965 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2CO2)cc1 587906893 YDMCCKSWNOKGMH-QGZVFWFLSA-N 284.742 3.820 30 1 CHEF C=CC[C@H](C)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587404330 WPTYSYRYTCVASJ-ZBEGNZNMSA-N 259.349 3.513 30 1 CHEF COc1ccc2c(c1)CCC(=Cc1ccco1)C2=O 1857601820 DSQUEWQBEMJORZ-UHFFFAOYSA-N 254.285 3.501 30 1 CHEF CCO/N=C/COc1ccc(Cc2ccccc2)cc1 103196699 JEHNRZWQHUGDJH-LDADJPATSA-N 269.344 3.679 30 1 CHEF C(=N/c1nc(-c2ccccc2)cs1)\c1ccncc1 110497024 XANXKOZYSJGJJY-LICLKQGHSA-N 265.341 3.956 30 1 CHEF CC[C@]1(C(=O)OC(C)(C)C)OC12[C@@H](C)CCC[C@H]2C 31908184 PVUNGSLGVXBMOD-YPPUGPRSSA-N 268.397 3.702 30 1 CHEF Cc1c/c(=N/N=C\c2cccc(F)c2)c2cccc(C)c2[nH]1 48307233 BNYUFMUCSQJBKB-JAIQZWGSSA-N 293.345 3.859 30 1 CHEF C[C@H]1C2=C(CC(C)(C)CC2=O)N=C2CC(C)(C)CC(=O)[C@@H]21 50829 ROJMIPQVBWJPHY-MEBBXXQBSA-N 287.403 3.726 30 1 CHEF CCCCCCCCCCCC(=O)C(=O)C=CC(=O)O 2356390087 PWWAQDKNDPWXOO-UHFFFAOYSA-N 282.380 3.686 30 1 CHEF CC[C@@H]1OC(=O)CCCCC=CCC=C[C@@H]2[C@@H]1C[C@@H]1O[C@H]12 2356444742 GZNRNQVZDUCYFB-IMPIEMTGSA-N 290.403 3.788 30 1 CHEF C=CCOc1ccccc1[C@H]1CC(=O)c2ccc(O)cc2O1 299837034 ODSLYNFHZBBVNK-GOSISDBHSA-N 296.322 3.664 30 1 CHEF CCn1c2ccccc2n2cc(-c3ccc(C#N)cc3)nc12 66079943 BIJGDFORUSDWQW-UHFFFAOYSA-N 286.338 3.848 30 1 CHEF CCCCCCCCC#Cc1cc2cn(C)c(=O)nc2o1 43491127 NOJSPBJRZPHGRH-UHFFFAOYSA-N 286.375 3.629 30 1 CHEF Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\O)cc1 95545692 PKAQMEXZOQVWHP-WQRHYEAKSA-N 277.327 3.656 30 1 CHEF COc1ccc(Cl)cc1C#CCc1ccc(C#N)c(F)c1 587916040 ATTMNTUOQNDAIX-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF CCCCCCCCC/C=C/[C@H](CC(=O)O)C(=O)O 100042605 WNCOESCMLBISHF-OCHBPSSRSA-N 270.369 3.859 30 1 CHEF O=C(/C=C/C=C/c1cccc(O)c1)/C=C/c1ccc(O)cc1 169348543 RQBYTUJZUBFNFA-PODBFENJSA-N 292.334 3.950 30 1 CHEF C=C[C@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)N(C)C 205926 PRPAOBBQWJCLNH-MSOLQXFVSA-N 279.383 3.769 30 3 CHEF CSc1ccc(/C=N\Nc2cccc(C(=O)O)c2)cc1 33691536 OMFCAHNZXJTJSI-YBEGLDIGSA-N 286.356 3.553 30 1 CHEF CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OCc1ccccc1 84759155 HBTUDQFNRGVVFA-BALLFRDNSA-N 298.382 3.848 30 1 CHEF Cc1cc(O)c(C(C)C)cc1/N=C/c1ccccn1 95594469 BSBRNQPIFZWJGS-VCHYOVAHSA-N 254.333 3.970 30 1 CHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)cnc2[nH]1 587190577 KCTSCECUTYMBCD-SECBINFHSA-N 298.733 3.623 30 1 CHEF C=C1c2[nH]c3ccc(O)cc3c2CN2CC[C@H]1/C(=C\C)C2 13371380 VORNESSVFNDJLT-BOTKQDERSA-N 280.371 3.669 30 1 CHEF CC1=C2C[C@@H](C)c3cc(Cl)ccc3N2CCC1=O 13813865 CDARSTIBNDQLRM-SECBINFHSA-N 261.752 3.900 30 1 CHEF CC(C)(O)/C=C/c1[nH]c2ccccc2c1C[C@H]1OC1(C)C 14438342 VUPGYGJDPXEHAE-ZNFPLGDCSA-N 285.387 3.672 30 1 CHEF CCCCCCNc1c(F)c(C#N)c(F)c(F)c1C#N 1571716 QETVGVDKHDGGEW-UHFFFAOYSA-N 281.281 3.839 30 1 CHEF COc1cccc2c(N/N=C/c3cccc(F)c3)ccnc12 45193545 PDQXPAVLKWLSSW-RGVLZGJSSA-N 295.317 3.829 30 1 CHEF O=C(C1=CC(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 95587763 CCEURSGWRKIMNI-UHFFFAOYSA-N 296.709 3.528 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2onc(O)c2c1 587907635 PWSSNKDSRMWUFL-UHFFFAOYSA-N 299.713 3.595 30 1 CHEF Cc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)o1 587646958 NSJHUWAWLLGMRU-UHFFFAOYSA-N 267.244 3.516 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(CO)c1 587903509 HQODFQGBOKWTQJ-UHFFFAOYSA-N 286.758 3.549 30 1 CHEF COc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc1 17129949 RLTDICOIKFBNMT-YBFXNURJSA-N 293.322 3.953 30 1 CHEF Cc1cs/c(=N\N=C\c2cccs2)n1-c1ccccc1 169334386 NBPYWGOQCFTMOX-PDTIZXBLSA-N 299.424 3.844 30 1 CHEF CN(/N=C/c1cccs1)c1ccc(Cl)cc1[N+](=O)[O-] 6375487 OPRXYNAMDXRDDE-RIYZIHGNSA-N 295.751 3.780 30 1 CHEF O=C(C=Cc1ccco1)C=C1SCCCS1 2356320041 BLUNVAWQGVVNMY-UHFFFAOYSA-N 252.360 3.573 30 1 CHEF N#Cc1c(/N=C/c2c[nH]c3ncccc23)sc2c1CCC2 653869288 WUWAVQIOCBGLTR-AWQFTUOYSA-N 292.367 3.735 30 1 CHEF CC(=O)c1ccc2nc(-c3ccc(C)c(C#N)c3)[nH]c2c1 587189028 WNUNLSCCNHOJKE-UHFFFAOYSA-N 275.311 3.613 30 1 CHEF COc1ccc(Cl)cc1C#Cc1scnc1C 587921216 XVJINVWNYYDLDN-UHFFFAOYSA-N 263.749 3.513 30 1 CHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(F)cc(F)c2[nH]1 587190520 JQAKNXUQEFKPCL-SECBINFHSA-N 299.280 3.853 30 1 CHEF CCCCCCCCCC[N+]12CCC(CC1)[C@@H](O)C2 1857574802 BRSWDLUAWMDCBB-ADKAHSJRSA-N 268.465 3.728 30 1 CHEF N#Cc1cccc(-c2ccoc2C2=CN3CCC2CC3)c1 13766653 BZHQFTZHZVTIMQ-UHFFFAOYSA-N 276.339 3.885 30 1 CHEF CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=N\c1ccc([N+](=O)[O-])cc1 102972319 IPFAPLVSONQKFJ-YJVSOXNNSA-N 286.331 3.693 30 1 CHEF N#Cc1c(-c2ccc(O)cc2)cc(-c2ccccc2)nc1N 40847233 ZUMBQMWNANUWEK-UHFFFAOYSA-N 287.322 3.575 30 1 CHEF C#CCNCC(=C)c1cccc(COc2ccccc2)c1 299844663 OZJZCRJWHROKLR-UHFFFAOYSA-N 277.367 3.502 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1O 587916138 CYYFDTFMGGNMQB-UHFFFAOYSA-N 276.694 3.593 30 1 CHEF Cc1cccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c12 587190463 JHUGKXAIZWPHAP-GFCCVEGCSA-N 277.327 3.883 30 1 CHEF Cc1ccc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2n1 587187090 CVSJKFNKTPCHJK-JTQLQIEISA-N 262.316 3.560 30 1 CHEF CO/N=C/c1c(-c2ccccc2)[nH]c2ccccc12 17696532 WUBIOEATBUNGOC-GZTJUZNOSA-N 250.301 3.815 30 1 CHEF C=CCc1cccc(-c2cc(/C=C/C(=O)O)ccc2O)c1 213029638 RHYATHLMUIVCPK-CSKARUKUSA-N 280.323 3.886 30 1 CHEF in-vitro COc1ccc(/N=N/[C@@H](C#N)c2ccccc2C#N)cc1 95590166 HWDMBAJDAKMFKV-QBNCKDSPSA-N 276.299 3.915 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2ccc(C)cn12 587912010 BXPDGFINLGZYAX-UHFFFAOYSA-N 296.757 3.705 30 1 CHEF Cc1c(F)cc(-c2nc3cccc(C#N)c3[nH]2)cc1F 587132392 FAEJAAMTDGWYJT-UHFFFAOYSA-N 269.254 3.688 30 1 CHEF C#CCN1CCC(CCc2ccc(C(F)(F)F)cc2)CC1 1857548678 CSNTUGFQQMUWSO-UHFFFAOYSA-N 295.348 3.983 30 1 CHEF CCCCC/N=C1/CCCN1CCc1ccccc1 13539115 FQDJWUOORZTXGO-ZCXUNETKSA-N 258.409 3.914 30 1 CHEF C=CCN(C)[C@@H]1Cc2cc(O)c(F)cc2[C@H]1c1ccccc1 13642480 XNGJFMMQUDKZFX-IEBWSBKVSA-N 297.373 3.706 30 1 CHEF N#Cc1cnc([C@H](O)CCCCCCc2ccccc2)o1 36079967 FLLORELCCIAQPG-MRXNPFEDSA-N 284.359 3.773 30 1 CHEF C=CCN1C(=O)[C@@]2(CC(C)=CC[C@@H](C)O2)c2ccccc21 36381979 IWMZFZOITFFOMI-RDTXWAMCSA-N 283.371 3.560 30 1 CHEF CC[C@@](O)(c1ccc(C#N)c(Cl)c1C)C(F)(F)F 653873492 QTDRVPQRKBGOSH-LLVKDONJSA-N 277.673 3.680 30 1 CHEF CC[C@]1([C@H](C)C#N)CC(=O)c2ccc3c(c2O1)CCCC3 587503728 IFBVKLQXUMQJQI-KZULUSFZSA-N 283.371 3.839 30 1 CHEF Cc1ccc(-c2nc3ccc(F)c(F)c3[nH]2)cc1C#N 587188746 UJSMIAXSYBEUEX-UHFFFAOYSA-N 269.254 3.688 30 1 CHEF O=C1/C(=C/c2ccc(O)cc2)CC[C@@H]1CNc1ccccc1 17224001 VBRBKBFKWVQYLK-ASNKMWSDSA-N 293.366 3.867 30 1 CHEF N#Cc1cccc(-c2nccc(NCc3cccs3)n2)c1 4266686 LETANPCADKSFRG-UHFFFAOYSA-N 292.367 3.689 30 1 CHEF O=C1C=C(N[C@@H]2CCc3ccccc32)c2ccccc21 29062306 NHCFYCUPABSJAU-MRXNPFEDSA-N 261.324 3.501 30 1 CHEF C=C(C(=O)c1ccc(Cl)cc1Cl)n1cccn1 29317612 SJXUIXZVMPSQON-UHFFFAOYSA-N 267.115 3.544 30 1 CHEF CC(C)CCN1C=Nc2ccc3nc(C#N)sc3c2C1 49938280 IMZKMFFBDUTOMJ-UHFFFAOYSA-N 284.388 3.689 30 1 CHEF O=C1/C=C\CCc2ccc(O)c(c2)-c2cc(ccc2O)CC1 238787802 VWORGKSAVUQKSQ-RQOWECAXSA-N 294.350 3.769 30 1 CHEF N#Cc1c2ccccc2c2nnc3cc(Cl)ccc3n12 148417093 INOBHGPVPQGRPI-UHFFFAOYSA-N 278.702 3.561 30 1 CHEF C=CC[C@H](C(=O)OCC)c1cc2c3c(cccc3n1)CC2 587212192 PSSXFEBERKBBEP-AWEZNQCLSA-N 281.355 3.556 30 1 CHEF CCN(CC)/C(=N\O)c1ccccc1-c1ccccc1 72101797 TYXNRZPXWZZMMW-ZCXUNETKSA-N 268.360 3.831 30 1 CHEF N#Cc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)C[C@@H]1CC2 40676773 NKONARVCMJMDHP-AZUAARDMSA-N 288.394 3.720 30 1 CHEF C=C[C@](C)(OC)[C@H](O)C[C@H]1C(=C)CCCC1(C)C 238756397 AOAAESBUHWDKQU-LZWOXQAQSA-N 252.398 3.711 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C#N)c(C)n(C)c1C 587902711 NCHHQXDGDIAMHV-UHFFFAOYSA-N 298.773 3.575 30 1 CHEF N#Cc1c(C2CCOCC2)[nH]c2ccc(F)c(Cl)c12 587630920 SWCLODXLZRBDTH-UHFFFAOYSA-N 278.714 3.726 30 1 CHEF N#Cc1ccc([C@H](c2cccc3[nH]ccc23)n2ccnc2)cc1 40394816 LYPJPGBLFNASKO-LJQANCHMSA-N 298.349 3.874 30 1 CHEF C/C(=N\O)c1ccc(-c2ccc(O)cc2)c(Cl)c1O 40413029 HBLUQYFUSXQGEA-LZYBPNLTSA-N 277.707 3.616 30 1 CHEF C/C=C/C=C/C#C/C=C\C=C/CCCCOC(C)=O 238789309 VKYKSKXCKNSITK-LWRCOMHGSA-N 258.361 3.968 30 1 CHEF C=C[C@]1(CC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811887 IDEJBAITIVVGOD-LKFCYVNXSA-N 298.199 3.914 30 1 CHEF C=C(C)CC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442670 MYXTZUTVMVTDHR-DYVFJYSZSA-N 272.344 3.558 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(C(C)C)nc1 587908313 QDFOGMWWUPMGMU-UHFFFAOYSA-N 286.762 3.662 30 1 CHEF CC[C@]1(C)C[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 586891422 QUJMCXMTMNDNTF-YMTOWFKASA-N 259.740 3.992 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(C(C)=O)cc1C 587908407 UKHWHCXLUSRWHC-UHFFFAOYSA-N 299.757 3.654 30 1 CHEF C=CCC(C)(C)c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587954099 CFSUJBSZKAJRRU-UHFFFAOYSA-N 292.766 3.857 30 1 CHEF CNc1oc(-c2ccc(Cl)c(Cl)c2)nc1C#N 169345935 MTKMTALYHIOLPG-UHFFFAOYSA-N 268.103 3.562 30 1 CHEF CCCC/C=C\C#CC#C[C@H](O)CCCCCCC(=O)O 33822304 BFYLXOBBDBQUMB-OSJSJHBBSA-N 290.403 3.526 30 1 CHEF in-vitro CCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1 45371883 QJZVEQAWKFWLAR-SFQUDFHCSA-N 284.315 3.668 30 1 CHEF in-vivo C/N=C(/S)N=NC1=C(O)c2cccc3cccc1c23 299812992 KRWQZIWIXGPFKD-UHFFFAOYSA-N 269.329 3.905 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(CN)sc1C 587919121 SZSNKQHYSVJZJE-UHFFFAOYSA-N 291.803 3.577 30 1 CHEF O=C1C2=C3Nc4ccccc4[C@@H]3C=CN2c2ccccc21 2356306140 FDSYNUNNVYJDHT-LBPRGKRZSA-N 272.307 3.638 30 1 CHEF CCc1nc2c(OCc3ccccc3)cccn2c1CC#N 28003541 BICTZCBVUFITAW-UHFFFAOYSA-N 291.354 3.542 30 1 CHEF COc1ccc2c(NN=Cc3ccccc3)ccnc2c1 299809107 FDYJTSIXUHRWSX-UHFFFAOYSA-N 277.327 3.689 30 1 CHEF CSc1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587953469 KOWWMSFZLXXUPE-UHFFFAOYSA-N 264.353 3.685 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)c(F)c1 587914439 AMWYDNCKBLSPMB-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF CC(C)Oc1ccc2nc(-c3cc(O)cc(C#N)c3)[nH]c2c1 587192297 YGCWATLIXKSKDM-UHFFFAOYSA-N 293.326 3.594 30 1 CHEF CO[C@@]1(C)CC[C@@H]2O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(C)C 13298527 YJNLRCNFLREHBK-FDICVXPISA-N 252.398 3.785 30 1 CHEF CC(=O)c1cccc(N/C=C2\C(=O)C=Cc3ccccc32)c1 104031693 QTVUIGZBKVLOPO-PDGQHHTCSA-N 289.334 3.938 30 3 CHEF C(/C=C/c1ccccc1)=N/N=c1/cc[nH]c2ccccc12 64585676 DYCOFFMFJIBMDT-DUTWELIKSA-N 273.339 3.768 30 1 CHEF Fc1ccc(-c2csc(N/N=C\c3ccncc3)n2)cc1 31904341 OSVHSSVZAFUKTJ-NVMNQCDNSA-N 298.346 3.790 30 1 CHEF COc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cn1 12479729 PBEHURCTSRDWSJ-CQSZACIVSA-N 297.329 3.759 30 3 CHEF O=C(O/N=C1/CCCc2ccccc21)c1ccc(F)cc1 15986844 DLGPJPAZWZLENV-MNDPQUGUSA-N 283.302 3.723 30 1 CHEF C[C@@H]1CCCC(/C=N/c2ccc(C(=O)O)cc2)=C1O 101475095 HNWCGHUBCAVSRB-VCBXAZPMSA-N 259.305 3.719 30 1 CHEF C=CCN[C@H]1Cc2ccc(O)cc2[C@@](C)(CCC)[C@@H]1C 28467967 MHEPKXDJHNBFJG-BVGQSLNGSA-N 273.420 3.786 30 1 CHEF CC(C)(O)/C=C/c1ccc2[nH]cc(C[C@H]3OC3(C)C)c2c1 34150194 XGVSTWLICQYKIZ-KXPUMZMLSA-N 285.387 3.672 30 1 CHEF Cc1[nH]nc2nc(O)cc([C@H]3CC[C@H](CCC#N)CC3)c12 1911578188 YAFSTBFCDFDTKH-HAQNSBGRSA-N 284.363 3.550 30 1 CHEF COC1=CC(=O)C(C)(C)[C@H]2CCc3cc(C)c(O)cc3C=C12 138467025 PNEXLJOXVNSKNV-HNNXBMFYSA-N 298.382 3.786 30 1 CHEF CC[C@H](O)CCC/C=C\C#CC#C/C=C/C=C\Cl 145668842 OZVJEURADNVSEB-LXJNNSKCSA-N 262.780 3.799 30 1 CHEF C#CCOc1ccc(-c2nc3c(F)cc(F)cc3[nH]2)cc1 587563025 BHXLDXMRTAVIIO-UHFFFAOYSA-N 284.265 3.520 30 1 CHEF Cc1nc(C2CC2)sc1-c1nc2ccc(C#N)cc2[nH]1 587012648 QJZGDLMMXONSFE-UHFFFAOYSA-N 280.356 3.744 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2cnoc12 587911934 YMHSYOFRDQQAHZ-UHFFFAOYSA-N 283.714 3.890 30 1 CHEF C=CCCCCCCCCC/C=C1\C[C@H](CO)OC1=O 5157649 XOPQVUWGWFRPQD-ASNKMWSDSA-N 280.408 3.918 30 1 CHEF CC1(C)O[C@H]1Cc1ccc2[nH]cc(C[C@H]3OC3(C)C)c2c1 13378272 BDCXIQBZUKFYBG-JKSUJKDBSA-N 285.387 3.608 30 1 CHEF Cc1cc2c(cc1O)C=C1C(=O)C=CC(C)(C)[C@H]1CC2 14885781 JMNLNBNGIAVDNC-HNNXBMFYSA-N 268.356 3.812 30 1 CHEF C/C(=N\C(C)C)C1=C(O)C[C@H](c2ccccc2)CC1=O 18067146 PRLPOAVQHWWAJN-QCUKBLKESA-N 271.360 3.815 30 1 CHEF N#Cc1ccc(-c2c(O)cccc2O)cc1C(F)(F)F 28825063 RRTIQGUWQXTKFI-UHFFFAOYSA-N 279.217 3.655 30 1 CHEF COc1ccc(Cl)cc1C#Cc1sccc1C(=O)O 587919132 TWNCFHKIYUEQAU-UHFFFAOYSA-N 292.743 3.508 30 1 CHEF CCNCc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904094 BFEIBROSZYKDJW-UHFFFAOYSA-N 299.801 3.858 30 1 CHEF C=CCc1cccc2nc([C@@H](C)n3cc(Cl)cn3)[nH]c12 587081614 DEQNUASZPOWXHT-SNVBAGLBSA-N 286.766 3.751 30 1 CHEF COc1ccccc1C1=CN(Cc2ccccc2)CCC1=O 61948227 JTIOTJNTAJFPDH-UHFFFAOYSA-N 293.366 3.511 30 3 CHEF CC(NCCC1=CCCCC1)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356633275 SKTIPNHCNOKTSS-WMLDXEAASA-N 273.420 3.986 30 1 CHEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)CC)[C@H]2C 2356668210 HUSBFXYHJABOAS-YUFPNPJJSA-N 290.403 3.836 30 1 CHEF Nc1ccccc1C#C/C=C\C#Cc1ccc(F)cc1F 40880766 PABVIXOFQRSXOC-UPHRSURJSA-N 279.289 3.506 30 1 CHEF CCC1=C2CC[C@]3(C)[C@H](OC(C)=O)CC[C@@H]3[C@H]2CCC1=O 253633325 JDLUQDYTLSPFGS-IDCNUPLLSA-N 290.403 3.814 30 1 CHEF N#Cc1cccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587081178 UIEMLTBOLFEEKE-CQSZACIVSA-N 295.729 3.764 30 1 CHEF CC#CCCCCCCCc1nc2ccc(CO)cc2[nH]1 587956511 DWUSVGCCLUCJSB-UHFFFAOYSA-N 284.403 3.962 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(N)c(C)c(F)c1 587915636 VEYXQIYJOYORQO-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF COc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)cc1 587646740 JLTBXBZMSQFGMV-UHFFFAOYSA-N 293.282 3.623 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cncc2ncccc12 587911550 VLBGCAJRLTZRID-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF CCCCCCCCCCc1cn(CC(=O)OCC)nn1 1772625726 LINNZYRMGLBMIM-UHFFFAOYSA-N 295.427 3.524 30 1 CHEF C#CCN[C@@H]1CCc2c(OCc3ccc(C)cc3)cccc21 1857630372 BASTVEKXAJQQFN-LJQANCHMSA-N 291.394 3.784 30 1 CHEF Oc1c(/C=N/c2cccnc2)sc2ccccc12 101482574 SGLVVBQJUSGTHI-CXUHLZMHSA-N 254.314 3.753 30 1 CHEF CC1=C(O)[C@@](C)(Cc2cccc(Cl)c2)SC1=O 101035506 AVXGVBYWHWJRGV-CYBMUJFWSA-N 268.765 3.747 30 1 CHEF CCC1=C[C@](CC)(C[C@H](CC)[C@H]2O[C@@H]2CC)OC1=O 2356549609 BSRWPBPJGIIMOY-DCDXPUDHSA-N 266.381 3.622 30 1 CHEF C=CCN(CC=C)Cc1coc(-c2ccccc2C)n1 72186198 MMAODIOZQDOBST-UHFFFAOYSA-N 268.360 3.824 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2ncncc2c1 587909412 VRZVUKZKTQTQIB-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF Cc1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1C 587189762 DZUBFZVFRWDRQQ-UHFFFAOYSA-N 277.327 3.630 30 1 CHEF CCC/C(O)=C1\C(=O)C[C@@H](c2ccccc2)C\C1=N/C 1779851109 HOFYYABHHOOFBI-MXCYIWFTSA-N 271.360 3.816 30 1 CHEF CCc1ccc(/C(C)=N\Nc2cc(Cl)nc(C)n2)cc1 15919564 ZLGNLGBRUHUQRA-GRSHGNNSSA-N 288.782 3.837 30 1 CHEF CO[C@H]1C=CC(=O)[C@@](C)(c2ccc(-c3ccccc3)cc2)O1 33815015 QUASWCNNVKNKNH-RTBURBONSA-N 294.350 3.697 30 1 CHEF Cc1ccc(C23C[C@H]4C[C@@H](CC(CC(=O)NO)(C4)C2)C3)cc1 101666177 GKOJBLHCGZKDNO-GKVPXEHWSA-N 299.414 3.729 30 1 CHEF CCCc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C 53277579 RWYMZCKQHZIRML-UHFFFAOYSA-N 265.360 3.772 30 1 CHEF C=CCN1C(=O)[C@H]2CCC=C[C@H]2[C@@H]1c1cccc(C)c1 34960964 QVAZFINKWRLSGN-IKGGRYGDSA-N 267.372 3.647 30 3 CHEF COc1ccc(Cl)cc1C#CCc1ccc2n[nH]cc2c1 587898476 KTZPKOGVGUAQHM-UHFFFAOYSA-N 296.757 3.819 30 1 CHEF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cccc(C#N)c3[nH]2)cc1 586893573 VTHIFYZQGHTPPC-SJKOYZFVSA-N 291.354 3.580 30 1 CHEF C#Cc1nc2cccc3c2c(c1Cc1ccccc1)CC3 587213535 JTTXODFBYCHOPV-UHFFFAOYSA-N 269.347 3.906 30 1 CHEF C=CC(C)(C)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587954389 RYKXZKUJSIIZMM-UHFFFAOYSA-N 258.218 3.583 30 1 CHEF C/C1=C/CC(C)(C)/C=C\C(=O)[C@H](C)[C@H](N(C)C)CC1 169370499 FEZLUHCBKQLEIP-RWBDCVCHSA-N 263.425 3.834 30 1 CHEF CC1=CC=C2C(=O)C(Cl)=C(c3ccc(O)cc3)O[C@H]2C1 27860121 BGZQVZDMIVDOOE-ZDUSSCGKSA-N 288.730 3.544 30 1 CHEF CNCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C 587903926 VLLHQPDLVLJCIM-UHFFFAOYSA-N 299.801 3.776 30 1 CHEF Cc1cc(/N=C\c2ccc(O)c(O)c2)c2ccccc2n1 102958490 BIEPHDZCYSYPIQ-ZDLGFXPLSA-N 278.311 3.705 30 1 CHEF Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N/CC(C)C 101496761 OWMIYCJSWBIBMW-RQZCQDPDSA-N 291.782 3.615 30 1 CHEF C=CCCCCCCCC[C@@H]1C[C@H](CC(=O)O)C(=O)O1 2356640513 FQFANWKSMOTSKK-ZIAGYGMSSA-N 282.380 3.700 30 1 CHEF C=C1[C@@H](OC(C)=O)CC[C@]2(C)Cc3occ(C)c3C[C@@H]12 33799981 YYGOPZCCRBWMBK-YQQAZPJKSA-N 274.360 3.591 30 1 CHEF biogenic,in-vitro CCCCCCCCCCCCCC[C@@H](N)[C@@H](O)CO 43439728 UIGBLHZVXJZZQE-SJORKVTESA-N 287.488 3.758 30 1 CHEF C=C(C)Cn1ccc2c(Oc3ccc(NC)cc3)ncnc21 95555336 VAFSSLYZJHPCRD-UHFFFAOYSA-N 294.358 3.841 30 1 CHEF COc1ccc(/N=N/[C@H](C#N)c2ccccc2C#N)cc1 95590167 HWDMBAJDAKMFKV-ZBBYCGENSA-N 276.299 3.915 30 1 CHEF CC[C@]1(C(=O)OC(C)(C)C)OC12[C@@H](C)CCC[C@@H]2C 6041211 PVUNGSLGVXBMOD-SLEUVZQESA-N 268.397 3.702 30 1 CHEF CCCCCCC1=CC(=O)[C@@](O)(CCCCC)O1 2356477241 YRBQCHAIEXCUGF-OAHLLOKOSA-N 254.370 3.709 30 1 CHEF CC/C(C)=N\N=c1\[nH]c(-c2ccccc2)c(C)s1 33409535 RDXYJJXWOKJWSR-YBEGLDIGSA-N 259.378 3.738 30 1 CHEF CCCCCCCCC[C@@H](O)C#CC#C[C@@H](O)CC(C)C 473131301 OESLVBGDYMBTMW-RTBURBONSA-N 292.463 3.902 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)c(F)cn1 587917588 MHRMEMCXHLBPRK-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)c(N)cc1C 587914737 CGOBXHQAOZDBNQ-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF CC(C)=CCC/C(C)=C/C(=O)c1cc(C(=O)O)ccc1O 15120545 MPPGIWBJWPIEDY-FMIVXFBMSA-N 288.343 3.966 30 1 CHEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1ccc(N)cc1Cl 587900156 JMBVXJHTINFDLP-UHFFFAOYSA-N 292.165 3.984 30 1 CHEF CCCCCCCCCN=c1[nH]nc(-c2ccncc2)o1 1857636512 VZCZJPRTZITSLH-UHFFFAOYSA-N 288.395 3.716 30 1 CHEF C[C@]12CCC(=O)C=C1CCC[C@H]2[C@H](O)c1cccc(O)c1 40533513 IWNAILMVWAZHKP-KSZLIROESA-N 286.371 3.521 30 1 CHEF N#Cc1cccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c12 586898999 VNGAKZQKIUTMDG-UHFFFAOYSA-N 289.338 3.686 30 1 CHEF C=CCc1cccc2nc([C@H](C(C)C)N(C)C)[nH]c12 587199113 VJEWEWWHOQDYLB-HNNXBMFYSA-N 257.381 3.550 30 1 CHEF COc1ccc2c(c1)CC/C2=N/OC(=O)c1cccc(C)c1 13111203 PVQCJIYGGABACM-ZPHPHTNESA-N 295.338 3.511 30 1 CHEF C=C(C)c1ccccc1NC(=S)c1ccc(O)cc1O 103293569 SQUJALKMACBFDJ-UHFFFAOYSA-N 285.368 3.919 30 1 CHEF C=C(CN1CCN(c2ccccc2)CC1)c1ccccc1 29135049 YBBHWMAHADCCMK-UHFFFAOYSA-N 278.399 3.522 30 1 CHEF COc1cccc(-c2[nH]c3cc(F)ccc3c2C#N)c1 587635458 MASWFGFGUHHTDW-UHFFFAOYSA-N 266.275 3.854 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c[nH]c2cccnc12 587911668 LXAVAGAOICEKSE-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF C[C@@H](Oc1ccc(F)cc1)c1nc2cccc(C#N)c2[nH]1 587168353 GWTPSBANXSXLAH-SNVBAGLBSA-N 281.290 3.714 30 1 CHEF C=C(C)[C@H](CCC(C)=O)C[C@@H]1O[C@@]1(C)C/C=C/C(C)=O 1857552711 MLJVGWGTAHISFU-DIJBOSQOSA-N 278.392 3.631 30 1 CHEF CCCCCCCC[C@@]1(C)SC(=O)[C@H](C)C1=O 53684995 WQJGODZWMFTIGC-BXUZGUMPSA-N 256.411 3.974 30 1 CHEF C=C(C)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817429 BYZSKVKKPLGOKL-OQPBUACISA-N 284.172 3.740 30 1 CHEF COC1(C(=O)c2coc3cc(C#N)ccc23)CCCCC1 587278156 DPSDASFHUOLPKS-UHFFFAOYSA-N 283.327 3.836 30 1 CHEF CC(=CC(=O)O)CCC=C(C)CC[C@@H]1OC1(C)C 2356489620 DIAZNFMKLJLDNM-ZDUSSCGKSA-N 252.354 3.701 30 1 CHEF C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(O)CCC[C@]4(C)[C@@H]2CC[C@H]1C3 2356618310 MUMFSCCFZXNKLU-PJLNZIFKSA-N 288.431 3.879 30 1 CHEF CCCC1=C2c3ccc4n[nH]nc4c3C[C@]2(CC)CCC1=O 34633845 DMYUGYBCRGPBJT-SFHVURJKSA-N 295.386 3.827 30 1 CHEF O=C1/C(=N/Nc2ccccc2)C(O)=Nc2c(Cl)cccc21 96910641 VGVNYBNRHHQNJD-UYRXBGFRSA-N 299.717 3.592 30 1 CHEF C=C(CN(C)C)[C@@]1(c2ccccc2)CC2(CCCC2)C(=O)O1 5954580 XHYMRNJDAMIDQE-LJQANCHMSA-N 299.414 3.507 30 1 CHEF CC1(C)O[C@@H]1Cc1ccc2c(C[C@H]3OC3(C)C)c[nH]c2c1 13378292 WUDTVBZELAVDGQ-HZPDHXFCSA-N 285.387 3.608 30 1 CHEF CSc1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1 587189805 FLDJRGQGTNXGFD-UHFFFAOYSA-N 295.367 3.735 30 1 CHEF Cc1ccc([C@@H](C)[C@H](O)c2nc3cccc(C#N)c3[nH]2)cc1 586893571 VTHIFYZQGHTPPC-PXAZEXFGSA-N 291.354 3.580 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C\CN)cc1 587905631 CLHAWEXZQOZAFK-IHWYPQMZSA-N 297.785 3.720 30 1 CHEF N#Cc1cc(Cl)c2[nH]c(/C=C/c3ccc(N)cc3)nc2c1 587251209 BYPQXKPJEDHCCE-ZZXKWVIFSA-N 294.745 3.841 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cs1 587919289 XVZWMMAFJCAFME-UHFFFAOYSA-N 276.744 3.622 30 1 CHEF C#CCCCCCCCc1cc(C(=O)OC)c(N)s1 1857628725 IKFKITBRMMQMRP-UHFFFAOYSA-N 279.405 3.633 30 1 CHEF CCCCCCCCc1ccc(C[C@@H]2C[C@@H](O)CN2)cc1 1857765436 TXFRXXPBQVUAIS-RTBURBONSA-N 289.463 3.855 30 1 CHEF Nc1ccccc1C#CC(=O)c1cccc(C(F)(F)F)c1 1662084 FPMQUVBYTGQFPJ-UHFFFAOYSA-N 289.256 3.522 30 1 CHEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC(=O)C2 2356579712 IDJFRILACFPHRV-UYTYNIKBSA-N 272.388 3.697 30 1 CHEF C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 2356636857 YEWSFUFGMDJFFG-MGGVOPSTSA-N 284.399 3.863 30 1 CHEF Cc1c/c(=N/N=C\c2cccc(F)c2)c2cc(F)ccc2[nH]1 64585659 GAXYAGZXMFPIMD-JMIUGGIZSA-N 297.308 3.689 30 1 CHEF Clc1ccc2c(N/N=C\c3ccco3)ccnc2c1 48308895 MVLHZXLSZSBFEE-MFOYZWKCSA-N 271.707 3.927 30 1 CHEF CCCCC[C@@H](O)C#CCOCc1ccc(SC)cc1 82157481 WGLVBLVVAINXHI-MRXNPFEDSA-N 292.444 3.870 30 1 CHEF COc1cc(N(C)C)ccc1C(=O)/C=C/c1ccc(C)o1 96914974 GUIJMAKNFGRUAA-CSKARUKUSA-N 285.343 3.559 30 1 CHEF C=CCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13 3830989 OZYUPQUCAUTOBP-NEWSRXKRSA-N 283.415 3.637 30 1 CHEF C[C@]12CC[C@@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 61946668 UMDCOKNNLDEKJB-XEZGLNCPSA-N 286.415 3.655 30 3 CHEF C=CC(C)(C)c1c2ccoc2c(O)c2oc(=O)ccc12 238779522 CYBIBPSYYUUIOE-UHFFFAOYSA-N 270.284 3.708 30 1 CHEF CC#CCCCCCCCc1nc2nc(Cl)c[nH]c-2n1 587956605 GKWWDOCUESUBHL-UHFFFAOYSA-N 290.798 3.864 30 1 CHEF C=C(CN(C)C)c1nc2ccc(Oc3ccccc3)cc2[nH]1 587190676 MOEACVMEBRADCU-UHFFFAOYSA-N 293.370 3.930 30 1 CHEF CC(C)=NNc1nc(-c2cccc([N+](=O)[O-])c2)cs1 169338752 IXNPNOIEHMLDIM-UHFFFAOYSA-N 276.321 3.526 30 1 CHEF N#CCc1cc(O)cc2cc(-c3ccc(O)c(F)c3)oc12 28391660 FDDPFAVJBCQYPL-UHFFFAOYSA-N 283.258 3.716 30 1 CHEF CCCCCCCCNC(=O)CCCC[C@@H]1CCC(=O)O1 44306382 UACZVTXRNSOKCS-OAHLLOKOSA-N 297.439 3.729 30 1 CHEF C=C1CC[C@H]2[C@@H]([C@H]3[C@H](C)C(=O)C4=C(C(=O)[C@H](C)C4)[C@H]13)C2(C)C 95592492 VYBBQJWRIBGXEQ-JXAKRUJESA-N 298.426 3.965 30 1 CHEF C=CCOc1ccc(Cl)cc1C(=O)c1cccnc1 299827133 OYFHVUJWSGSOBH-UHFFFAOYSA-N 273.719 3.531 30 1 CHEF C[C@H](C#N)c1c(-c2cccnc2)[nH]c2c(C(=O)O)cccc12 587638634 GQUJPXLCBFUVGI-SNVBAGLBSA-N 291.310 3.555 30 1 CHEF CC#CCCCCCCCc1nc2ccnc(O)c2[nH]1 587956946 NEMQFRFZLFPIHW-UHFFFAOYSA-N 271.364 3.570 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(C)[nH]nc2c1 587907353 JTFJKKXQYLADIU-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF C=Cc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 586882222 WLPFEOBKARCAEA-UHFFFAOYSA-N 270.295 3.616 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cncc(Cl)c1 587908389 SUQFTOGTCLAQQW-UHFFFAOYSA-N 278.138 3.797 30 1 CHEF CCCCCC[C@H](Sc1ccc(OC)cc1)C(=O)NO 13585918 WEBZGXZPLFJJPD-AWEZNQCLSA-N 297.420 3.632 30 1 CHEF N#C[C@H](Cc1ccc(O)c(Cl)c1)c1ccc(O)cc1 40395467 XLNDJUUVVKWPSZ-LBPRGKRZSA-N 273.719 3.601 30 1 CHEF C[C@@]12C=C[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O 253694243 AZYYCHFCXKSJMA-HMSXXHTOSA-N 286.415 3.655 30 1 CHEF CCC[C@H](C)c1[nH]c2c(C(=O)O)cccc2c1C#N 587638891 XIRKCPNZSVPVMK-VIFPVBQESA-N 256.305 3.641 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(OC)c1F 587916763 REIZMHJYXACAEH-UHFFFAOYSA-N 290.721 3.896 30 1 CHEF C=CCc1cc(C(C)=O)c(O)cc1OCCCCCC#N 13650546 GEMURJNXBVEPGI-UHFFFAOYSA-N 287.359 3.786 30 1 CHEF O=C1C2=C(O[C@@H](c3ccccc3)CC2)C(=O)c2ccccc21 40584830 FLXVAUWLJLDTQO-MRXNPFEDSA-N 290.318 3.871 30 1 CHEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238755476 MUMFSCCFZXNKLU-CKDIOHLVSA-N 288.431 3.879 30 1 CHEF COC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cc(F)ccc12 587635328 KAEIUWYLKUIZOO-UHFFFAOYSA-N 294.285 3.632 30 1 CHEF CS/C(S)=N/CCCc1c[nH]c2ccccc12 13679658 NDDDWJQLRFNJSC-UHFFFAOYSA-N 264.419 3.749 30 1 CHEF CC(=O)O[C@@H]1C[C@@H](C)[C@@]2(CC=C(C)C(=O)C2)[C@H]1C(C)C 14442537 LDEHIZSFHFOEKN-VZEFYGNVSA-N 278.392 3.526 30 1 CHEF endogenous,in-man CN(C)CCNc1ccc(C(=O)/C=C/c2ccccc2)cc1 28477454 MIERDJHAELDUCG-MDWZMJQESA-N 294.398 3.556 30 1 CHEF C=CCN[C@@H]1CCc2cccc(OC)c2[C@@H]1CC1CC1 27737443 VZWNNVXUJXTKHI-HZPDHXFCSA-N 271.404 3.669 30 1 CHEF C=C(C)[C@@H](O)Cc1cc(C(C)=O)cc(CC=C(C)C)c1O 2356652304 WDJGQBRBEJEIND-KRWDZBQOSA-N 288.387 3.583 30 1 CHEF C[C@@H]1C2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@@H]3[C@@H]12 253676590 GYXFOOCGIVDNFH-PWYICGRCSA-N 286.415 3.943 30 1 CHEF C[C@]12CC[C@@H]3C4=C(CC[C@@H]3[C@@H]1CCC2=O)CC(=O)C=C4 253782549 OREGBAPRUJZORO-CVYDXHPNSA-N 270.372 3.617 30 1 CHEF CCCCCCCCC[C@@H](O)C#CC#C[C@@H](O)CCC 473130308 KMPJMYYPIOSRBG-ZWKOTPCHSA-N 278.436 3.656 30 1 CHEF O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc[nH]1 653762389 RUXLSESDFCJTPT-VOTSOKGWSA-N 265.234 3.930 30 1 CHEF CC[C@H](C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587955654 KFNZALRQYRYUMV-ZETCQYMHSA-N 267.254 3.967 30 1 CHEF C=CC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600623 BMUMEMDIFJIERE-CRAIPNDOSA-N 296.322 3.689 30 1 CHEF C=CCc1cccc2nc([C@H]3CCCO[C@H]3CC)[nH]c12 586911835 MJRGMKPZOJBPFX-ZFWWWQNUSA-N 270.376 3.964 30 1 CHEF C[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](C#N)C(C)(C)C 103178078 KBBUHVAFLHHTIM-RISCZKNCSA-N 292.810 3.573 30 1 CHEF CCCCN(CC)CC#CC#Cc1ccc(Cl)cc1 103242472 MWUIPCMAANJBDH-UHFFFAOYSA-N 273.807 3.817 30 1 CHEF C[C@H]1[C@H](CCO)CC[C@@H]2[C@H]1CC[C@]1(C)[C@@H](C#N)CC[C@H]21 27312426 CCGCEMOMUDICFZ-ZQBXRDLCSA-N 275.436 3.997 30 1 CHEF N#Cc1ccc(-c2nsc(-c3ccc(C#N)cc3)n2)cc1 73222753 ZFJDJRHJRLISFB-UHFFFAOYSA-N 288.335 3.615 30 1 CHEF Cc1cc(F)ccc1C(=O)c1coc2cc(C#N)ccc12 587277618 ARKZOTOBUCKZIE-UHFFFAOYSA-N 279.270 3.983 30 1 CHEF CC(C)(C)C#C/C=C/CNc1cccc2oc(=O)ccc12 100858044 NQVICCSNIBMKIW-GQCTYLIASA-N 281.355 3.811 30 1 CHEF C[C@H](NC(=O)[C@@H](C#N)C1CCCC1)c1ccc(Cl)cc1 34363485 TVTBJQKDDBOBMM-NHYWBVRUSA-N 290.794 3.847 30 1 CHEF N#Cc1c(O)nc(SCc2ccccc2)c2c1CCCC2 73129764 QQTCBUDKTYXURE-UHFFFAOYSA-N 296.395 3.830 30 1 CHEF CCCc1c(O)ccc2c1O[C@@](CC#N)(CCC)CC2=O 587468069 HELRPQMPRMJHEZ-QGZVFWFLSA-N 287.359 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc([C@H](C)O)c1 587904791 XEOSNPCJCRDKOF-LBPRGKRZSA-N 286.758 3.802 30 1 CHEF CC[C@@H](C)[C@@H](C[C@@H](S)Cc1ccccc1)C(=O)O 29488320 VDATWKAMPFJTGR-KWCYVHTRSA-N 266.406 3.665 30 1 CHEF C=C[C@@H](CO)[C@H]1CCN2C=Cc3c([nH]c4ccccc34)[C]2C1 2356849017 QBDOMAFOXQEVLE-KBPBESRZSA-N 293.390 3.539 30 1 CHEF C(#Cc1ccccc1N1CCCCC1)CCN1CCCCC1 45286062 PLVWBRZTNQYFEC-UHFFFAOYSA-N 296.458 3.904 30 1 CHEF N#Cc1ccc(Cn2cncn2)cc1-c1cccc(Cl)c1 45335970 LGKXIZFGRLBEHX-UHFFFAOYSA-N 294.745 3.518 30 1 CHEF CCCCCCCCCCC[N+](C)(C)[B@H-](F)C#N 299812810 WSTLGRSYDPXCRA-HNNXBMFYSA-N 256.218 3.846 30 1 CHEF O=C(/C=C/c1cnc2ccccc2c1)c1ccccc1O 299871047 XQYGZCMONHKNGA-MDZDMXLPSA-N 275.307 3.837 30 1 CHEF COc1cccc(/C=N\c2nsc3ccccc23)c1O 3585704 VHVPTQFEHXIWHV-SXGWCWSVSA-N 284.340 3.761 30 1 CHEF Cc1ccc2nc(/C(Cc3ccccc3)=N/O)oc2c1 1857641635 TYQZKQFJBZBTJJ-NBVRZTHBSA-N 266.300 3.557 30 1 CHEF O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1 2356648269 UXLWOYFDJVFCBR-UHFFFAOYSA-N 276.335 3.942 30 1 CHEF CCc1n[nH]c(CC)c1Oc1cc(C)cc(C#N)c1 45290444 NMFHKIRUHWFKKA-UHFFFAOYSA-N 255.321 3.507 30 1 CHEF CCCc1cc(-c2ccc(C)c(C)c2)nc(C#N)n1 49036951 DQIASLCZULZUNM-UHFFFAOYSA-N 251.333 3.585 30 1 CHEF O=C(/C=C/c1ccccc1)c1c(O)ccc2c1SCO2 299821222 BVIPWTBCPQBXHB-VOTSOKGWSA-N 284.336 3.730 30 1 CHEF C#Cc1cccc(-c2nc3ccc4ncccc4c3[nH]2)c1 586878964 BWUSCNFGQMPVHR-UHFFFAOYSA-N 269.307 3.759 30 1 CHEF C=CCc1cccc2nc(CCc3cccc(O)c3)[nH]c12 586895836 BJUDERZWDVARBT-UHFFFAOYSA-N 278.355 3.782 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc2[nH]cnc2cc1C 587907332 JDWYLHGLYOQYCJ-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF Oc1ccccc1C=NN=CC=Cc1ccccc1 1857742035 BFTRWEAEANFJBK-UHFFFAOYSA-N 250.301 3.510 30 1 CHEF C#Cc1cccc(Nc2c(N)oc3c(CC)nccc23)c1 223011445 OPYJXKRASCQKDK-UHFFFAOYSA-N 277.327 3.697 30 1 CHEF C[C@H](/N=C(\S)Nc1ccc(Cl)nc1)C(C)(C)C 13600638 RSYRRCUVYDJQFZ-QMMMGPOBSA-N 271.817 3.867 30 1 CHEF C/C(=N\c1ccccc1C(F)(F)F)C1=C(O)OCC1 101498367 OBDUUCLJVIQOGL-CAOOACKPSA-N 271.238 3.988 30 1 CHEF CCCCCCCCCC=CCCC=C[C@H](O)[C@H](N)CO 2356543698 RTQVJTLVVBJRJG-MSOLQXFVSA-N 297.483 3.700 30 1 CHEF N#Cc1ncc(-c2nc3cc4ccccc4cc3[nH]2)s1 587022208 OYQPNFIFMZRZPV-UHFFFAOYSA-N 276.324 3.711 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)=O)cc1 587904910 CUVFPTMVSQIYDO-UHFFFAOYSA-N 284.742 3.951 30 1 CHEF CCC1=C2CC[C@]3(C)[C@@H](OC(C)=O)CC[C@@H]3[C@@H]2CCC1=O 5509295 JDLUQDYTLSPFGS-LMSBXDPUSA-N 290.403 3.814 30 1 CHEF Cc1cc2nc3cc(Cl)c(C#N)cc3nc2cc1C 27304493 UPJCTXCLPZKIIK-UHFFFAOYSA-N 267.719 3.925 30 1 CHEF C[C@]12CCC(=O)C=C1CCC[C@H]2[C@H](O)c1ccccc1 36113922 NUZXUYJMSDKMTH-KSZLIROESA-N 270.372 3.816 30 1 CHEF O=C[C@@H]1c2ccccc2N2C=Cc3c([nH]c4ccccc34)[C@H]12 82047406 RSTIPJLMSSDIGB-BEFAXECRSA-N 286.334 3.996 30 1 CHEF CNc1nc(C)c(C(=O)/C=C/c2cccc(C)c2)s1 82152592 VNJDWGNTYYPKRD-BQYQJAHWSA-N 272.373 3.698 30 1 CHEF COc1ccc2c(c1)CCC(=Cc1ccoc1)C2=O 1857613778 UUQUECIVHXHISK-UHFFFAOYSA-N 254.285 3.501 30 1 CHEF CC(C)(C)c1ccc(C#N)cc1NC(=O)Nc1ccccn1 13745578 PCYBBGNGWUNABY-UHFFFAOYSA-N 294.358 3.895 30 1 CHEF CO[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ccc(C#N)c2ccccc12 103233204 TWSLTGFWTUSKIM-ZSHCYNCHSA-N 292.382 3.858 30 1 CHEF CCC1=C2CC[C@@]3(CC)[C@H](O)CC[C@@H]3[C@@H]2CCC1=O 29476847 ZBYLVISPPYNXGG-MUIFIZLQSA-N 262.393 3.633 30 1 CHEF CCC1=C[C@](CC)(C[C@H](CC)[C@@H]2O[C@@H]2CC)OC1=O 2356549605 BSRWPBPJGIIMOY-AEIGPULVSA-N 266.381 3.622 30 1 CHEF C=C(CC=CC(C)(C)OC)[C@@H]1CC[C@](C)(O)[C@@H]1C 2356697429 HTNDNQJJZRJOCV-YCPHGPKFSA-N 252.398 3.711 30 1 CHEF C=C1C(=O)O[C@@H](CCc2ccccc2)[C@H]1CCCC 299828238 MGIFULATGKBQJN-HOTGVXAUSA-N 258.361 3.907 30 1 CHEF C=CCCCCCCCCC/C=C1\C[C@H](O)COC1=O 5600933 MMUHBPKOTCFYFO-STTHAQSSSA-N 280.408 3.918 30 1 CHEF CCCn1c(/N=C/c2ccccc2O)nc2ccccc21 100459537 UMRWEZYFOJNOJP-LDADJPATSA-N 279.343 3.903 30 1 CHEF Oc1[nH]ncc1/C=N/c1ccc(Oc2ccccc2)cc1 101567138 PTRDZIYXELODOO-LICLKQGHSA-N 279.299 3.658 30 1 CHEF O=C1C(=O)c2ccccc2C(O)=C1C1CCCCCC1 101272205 GVTKLPLVVNAOFD-UHFFFAOYSA-N 270.328 3.692 30 1 CHEF C=CC(C)(C)[C@@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1 103167249 AYAGCFKIPFTAFO-RISCZKNCSA-N 290.794 3.869 30 1 CHEF C=C(C)c1ccc([C@H]2C[C@H]3CC[C@H](N3)[C@H]2C(=O)CC)cc1 28010040 MKXUKRGNCYWSRF-VXNCWWDNSA-N 283.415 3.923 30 1 CHEF C#C[C@]1(O)CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 299872492 BFPYWIDHMRZLRN-RMMWZPCPSA-N 296.410 3.613 30 1 CHEF C=CCN1CC[C@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OC)cc13 169309626 VZKPVLVJFYZKIB-YZGWKJHDSA-N 297.442 3.940 30 1 CHEF Cc1ccc([C@@H]2CC3=C(O2)c2ccccc2C(=O)C3=O)cc1 169328853 HZPFBHOIKWTUEB-INIZCTEOSA-N 290.318 3.633 30 1 CHEF COc1cc2c(cc1C)C(=O)[C@H]1C3=C(C(=O)CCC3(C)C)[C@H]21 69482470 MFDIRQZUSKKMNW-GOEBONIOSA-N 296.366 3.599 30 1 CHEF biogenic,in-vitro O=C(C1CCCCC1)N(O)c1ccc(Cl)cc1 28119006 FXAFVMIOYIOHOW-UHFFFAOYSA-N 253.729 3.643 30 1 CHEF CC1(C)C[C@H](O)C[C@](C)(CNc2cccc(C#N)c2)C1 84614701 JPNMYEHOAXUXDO-RDJZCZTQSA-N 272.392 3.547 30 1 CHEF Cn1cc(/C=C/C(=O)c2ccc(C#N)cc2)c2ccccc21 299827987 PRPPJYASQDZTHF-ZHACJKMWSA-N 286.334 3.946 30 1 CHEF CC(=O)c1c(C)[nH]c(-c2[nH]c3cccc(F)c3c2C#N)c1C 587636653 BLEWFDRZLGYXGU-UHFFFAOYSA-N 295.317 3.993 30 1 CHEF CCc1ccc2c(c1)NC(=O)[C@]2(C)Cc1ccccc1C#N 61896494 QBKLRFKRCZHTFM-LJQANCHMSA-N 290.366 3.573 30 3 CHEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C=CC(=O)O 2356510329 VJFQWFRGXBGQMI-VMGRFDJRSA-N 276.376 3.605 30 1 CHEF C=C(C)[C@H](CCC(C)=O)C[C@@H]1O[C@@]1(C)CC=CC(C)=O 2356795792 MLJVGWGTAHISFU-IKGGRYGDSA-N 278.392 3.631 30 1 CHEF O=C(/C=C\CCc1ccccc1)c1ccc(O)cc1 215189923 KELZXQFUMCJJML-UITAMQMPSA-N 252.313 3.764 30 1 CHEF CC/C(Cl)=N\OC(=O)Nc1ccc(OC)c(C)c1 73353335 BQQRRAPKJQAAEF-RVDMUPIBSA-N 270.716 3.514 30 1 CHEF O=C1Nc2ccccc2/C1=N/N=C/c1ccc2ccccc2c1 45348882 WINZWXULLLFCGQ-UDWIEESQSA-N 299.333 3.615 30 1 CHEF CCCCCCN1CCC(NCc2cccc(C#N)c2)CC1 45194809 BOMZIFPPQOVVRO-UHFFFAOYSA-N 299.462 3.693 30 1 CHEF Cc1cccc(N/N=C2/C(=O)c3cccc(C)c3N=C2O)c1 96910595 RZYYEBHMXFOVEJ-HKWRFOASSA-N 293.326 3.556 30 1 CHEF Cc1cc(Cl)cc2nc(-c3cc(O)cc(C#N)c3)[nH]c12 587191110 OFTRRRBJXQZVBI-UHFFFAOYSA-N 283.718 3.769 30 1 CHEF C=C1C[C@H]2C=C[C@@]3(C[C@H](C)C[C@H]13)[C@@H]1[C@@H]2[C@@]1(CCC)[C@@H](N)C=O 2356768549 RHGXEPUOOWDHAW-WBTRCATGSA-N 299.458 3.724 30 1 CHEF N#Cc1c2ccccc2cn1CCCCN1CCCCC1 36188000 XJMGLBSQGSTWIZ-UHFFFAOYSA-N 281.403 3.779 30 1 CHEF C=CC(C)(C)c1nc2cc(F)cc(Br)c2[nH]1 587954241 KMLNNJVTOZSWCT-UHFFFAOYSA-N 283.144 3.928 30 1 CHEF C=CC[C@]1(CN(C)C)CC/C(=C\c2ccc(OC)cc2)C1=O 17198829 GBLJLEQQWOMAIZ-NRMGUKERSA-N 299.414 3.566 30 1 CHEF CO[C@H]1CCCc2nc(Nc3ccc(C#N)cc3)sc21 1857653399 YUNXCNOXOUFNNJ-ZDUSSCGKSA-N 285.372 3.782 30 1 CHEF O/N=C(\Cc1ccccc1)c1nc2cc(Cl)ccc2o1 1857758550 ZXKOQSKENGIXCM-QGOAFFKASA-N 286.718 3.902 30 1 CHEF C=CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2F)cc1 1857766205 RFYQWTKWEPPYSR-FMIVXFBMSA-N 295.313 3.846 30 1 CHEF Cc1cc(O)c(C(C)C)cc1N/C=C1\C=CC=CC1=O 100548453 AIAGZERPVXJMJI-JLHYYAGUSA-N 269.344 3.815 30 3 CHEF C=CCCCCOc1ccccc1-c1cnc(OC)n1C 103244471 CSQJMUQNKRXDJC-UHFFFAOYSA-N 286.375 3.831 30 1 CHEF C=CCN1CCC/C1=N\CCSc1c[nH]c2ccccc12 26398895 XBVRKYFNRPVVHX-ISLYRVAYSA-N 299.443 3.940 30 1 CHEF O=C(Nc1ccccc1F)C(C(F)(F)F)C(F)(F)F 3188768 TVKJFIZVCYFUAB-UHFFFAOYSA-N 289.150 3.505 30 1 CHEF biogenic O=C(Nc1ccc(F)cc1)C(C(F)(F)F)C(F)(F)F 3188766 RAIKMJUCAPZLCI-UHFFFAOYSA-N 289.150 3.505 30 1 CHEF biogenic N#Cc1ccc2c(c1)[C@@H](Cc1ccc(Cl)cc1)[C@H](N)CC2 88260555 NTQWVXHEHNSMKT-QZTJIDSGSA-N 296.801 3.811 30 1 CHEF CCCCCCC[C@H](O)C/C=C/CCC(=O)OC 238731551 XTUSUMDEFCSWMN-KGXGESDWSA-N 256.386 3.607 30 1 CHEF CC[C@@H](C)c1ccc2[nH]c(-c3nccn3C)c(C#N)c2c1 587643122 RBJRYYJKQACSIM-LLVKDONJSA-N 278.359 3.954 30 1 CHEF C=CC[C@@]1(CN(C)C)CC/C(=C\c2ccc(OC)cc2)C1=O 17198827 GBLJLEQQWOMAIZ-XAVZPLJISA-N 299.414 3.566 30 1 CHEF C=C1c2[nH]c3ccc(O)cc3c2CN2CC[C@H]1C(=CC)C2 2356559045 VORNESSVFNDJLT-CQSZACIVSA-N 280.371 3.669 30 1 CHEF C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CC=O 137481360 BPOHSWSDHJBBKX-VILUJCMCSA-N 294.398 3.622 30 1 CHEF Cc1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c(C)o1 587647462 YDEIPJBWZWYGRP-UHFFFAOYSA-N 281.271 3.825 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NCC2 587907166 GACRUWFJTIRXIG-UHFFFAOYSA-N 283.758 3.716 30 1 CHEF O=C(C=Cc1ccc(Br)o1)c1ccco1 2356309426 GLJSEFIOYCECBB-UHFFFAOYSA-N 267.078 3.531 30 1 CHEF O=C1C[C@@H](c2ccco2)CC2=Nc3ccccc3NC=C12 101500149 ZKTPNILDBQEYPD-NSHDSACASA-N 278.311 3.808 30 1 CHEF C=CCC=CC=C[C@H](O)CC=CCCCCC(=O)OC 2356789573 DLEBUAUJLFXHST-INIZCTEOSA-N 278.392 3.716 30 1 CHEF CC#CCCCCCCCc1nc2cc(N)c(N)cc2[nH]1 587956966 NZIYZXYEXJOIRJ-UHFFFAOYSA-N 284.407 3.634 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](C)O 587901726 PBKJYSOCNZNVGF-GFCCVEGCSA-N 286.758 3.802 30 1 CHEF C=CCCCCCCCCC(=CCC(=O)O)C(=O)O 2356439875 GAZHKBVZIMUZLZ-UHFFFAOYSA-N 268.353 3.779 30 1 CHEF CCCCCCCCCC(=O)CC(=O)Nc1cnccn1 299862509 JTUQDCYELLGYGK-UHFFFAOYSA-N 291.395 3.515 30 1 CHEF Cc1cc(Cl)cc2c(C#N)c([C@@H]3CCCOC3)[nH]c12 587624310 GLWTYMLKPGAZLE-SNVBAGLBSA-N 274.751 3.895 30 1 CHEF CC[C@@H](C)n1cc(C#Cc2cc(Cl)ccc2OC)cn1 587909553 UKKAEPJBPOWURF-GFCCVEGCSA-N 288.778 3.916 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(O)ccc1F 587916845 WGSYASAMWGGXTR-UHFFFAOYSA-N 276.694 3.593 30 1 CHEF N#Cc1ccc2nc(/C=C\c3ccc(F)cc3F)[nH]c2c1 587151195 QQINLIPTNIHYEE-UTCJRWHESA-N 281.265 3.883 30 1 CHEF O=c1c(/C=N/c2cccc(Cl)c2O)coc2ccccc12 1772584830 VXJYLCKPBQNVHL-QGMBQPNBSA-N 299.713 3.903 30 1 CHEF CC(=O)c1ccc2c3c1[C@H]1O[C@H]1c1cccc(c1-3)[C@@H]1O[C@H]21 5884531 VBGVMPZDNOKGNZ-XWTMOSNGSA-N 276.291 3.808 30 1 CHEF C=CCN[C@@H]1CCc2cccc(OC)c2[C@H]1CC1CC1 13826028 VZWNNVXUJXTKHI-JKSUJKDBSA-N 271.404 3.669 30 1 CHEF CCCCCCCCCCC[C@@H]1OC(=O)[C@@H]2O[C@H]12 43967763 RVDIQXNCNKUGFL-BFHYXJOUSA-N 254.370 3.600 30 1 CHEF N#Cc1cccc(-c2cc(NCc3ccccc3)ncn2)c1 4265991 FNMDNOORZRQJRL-UHFFFAOYSA-N 286.338 3.627 30 1 CHEF C=C(C)[C@@H]1CC(=O)[C@@H]2CCC[C@H](C)[C@@]2(C)[C@@H]1OC(C)=O 2356500104 NRVGASKSPDCKLY-UMCUTINXSA-N 278.392 3.526 30 1 CHEF C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@]2(C)C(=C)CC[C@@]12C 34188781 FFDIYXPONXMIJM-UAHISNFZSA-N 260.377 3.877 30 1 CHEF CCCCCCCCC[C@H]1OC(=O)C(C)(C)[C@@H]1C(=O)O 44431231 VJPROSAZBRXZGE-OLZOCXBDSA-N 284.396 3.780 30 1 CHEF CCCCCCCCCC[C@H](O)CC(=O)OCC 95626038 LOFDGMSAUOHYLH-AWEZNQCLSA-N 258.402 3.831 30 1 CHEF in-man N#Cc1cccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c12 587152094 JUZHRMCVUNEZIT-NWDGAFQWSA-N 295.292 3.984 30 1 CHEF C=C[C@@]1(Cc2ccccc2)NCCc2cc(C)c(F)cc21 962093900 RWOAOKLXOSTACH-IBGZPJMESA-N 281.374 3.904 30 1 CHEF C[C@@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]12 11592934 GYXFOOCGIVDNFH-DRGOVUGJSA-N 286.415 3.943 30 1 CHEF C[C@]12CC[C@@H]3C[C@@H](CCO)CC[C@@H]3[C@@H]1CC[C@H]2C#N 169372153 TYPZAXRTOQNDAJ-IFTGGNMHSA-N 261.409 3.751 30 1 CHEF CCCC1=C(C(=O)OC)[C@@H](c2ccccc2)[C@H](C#N)C(C)=N1 169724055 FHFXNIMLPYTXJU-ZBFHGGJFSA-N 296.370 3.612 30 1 CHEF O=C1C=CC(=O)c2c(Sc3ccccc3)cccc21 219123485 XNKZJYYKOBOPPD-UHFFFAOYSA-N 266.321 3.773 30 1 CHEF CN1CCC/C1=N/CCCCc1c[nH]c2ccccc12 100830199 GRUHLZKBUXIBID-ZCXUNETKSA-N 269.392 3.615 30 1 CHEF N#Cc1sc(NC(=O)c2ccco2)nc1-c1ccccc1 58583296 UKAVISSLHUEJAB-UHFFFAOYSA-N 295.323 3.527 30 1 CHEF C=CCC1(O)CCC(c2ccc(C)cc2)(N(C)C)CC1 27330955 NFSMLBQVWSSNEA-UHFFFAOYSA-N 273.420 3.633 30 1 CHEF CCCC[C@]1(C(=O)O)CCc2c1[nH]c1c(C)ccc(C#N)c21 36350382 VQOPOVBNNLJNSI-SFHVURJKSA-N 296.370 3.807 30 1 CHEF CCCCCCCCOC(=O)CCCCCNC(=O)O 43617273 HLQNCOSSVITGJK-UHFFFAOYSA-N 287.400 3.718 30 1 CHEF Cc1c(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)cnn1C 587631734 KOCGQVXHIWBFGZ-UHFFFAOYSA-N 288.713 3.541 30 1 CHEF CSc1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1 587158117 KAHXHGTWUWDTQD-UHFFFAOYSA-N 283.331 3.963 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(CC(C)=O)c1 587904090 AYXXPJIEMIYJFS-UHFFFAOYSA-N 298.769 3.880 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnccc1Cl 587910212 OVRMRJZNGIWEAM-UHFFFAOYSA-N 278.138 3.797 30 1 CHEF C=C(C)c1cc2c(cc(OC)c3ccc(=O)oc32)o1 14441472 ADKOYJULVKKEPE-UHFFFAOYSA-N 256.257 3.581 30 1 CHEF biogenic,in-vitro C[C@@H]1C2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)C(=O)CC[C@@H]3[C@@H]12 105130209 GYXFOOCGIVDNFH-PCUWOAQOSA-N 286.415 3.943 30 1 CHEF C=C1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1 36406263 VLJQNNIXUWORNH-CVEARBPZSA-N 250.297 3.625 30 1 CHEF CCCCCCC[C@]1(c2ccccc2)OC(=O)NC1=O 44031921 DNWLQPSILYIWAI-MRXNPFEDSA-N 275.348 3.509 30 1 CHEF CCCCCCCCC[C@H](O)C#CC#C[C@H](O)CC(C)C 473131299 OESLVBGDYMBTMW-OALUTQOASA-N 292.463 3.902 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)s1 587920659 LDPBVVBNFGULTH-UHFFFAOYSA-N 284.167 3.858 30 1 CHEF Cc1[nH]c2c(C(=O)O)cccc2c1[C@H]1[C@H](CC#N)C1(C)C 587638046 KCPWXLVAEULLRD-GXTWGEPZSA-N 282.343 3.828 30 1 CHEF O=[N+]([O-])c1ccc2sc(/C=N/c3ccccn3)cc2c1 12947280 RPDWXMADVIISHR-CXUHLZMHSA-N 283.312 3.955 30 1 CHEF CC(=O)OCCCC=CC=CC#Cc1cccs1 2356424475 PNKIBLCEZQBCEA-UHFFFAOYSA-N 260.358 3.555 30 1 CHEF C=C[C@@H]1C(=C)CC[C@@H]2[C@@]3(C)CCC(=O)C(C)=C3CC[C@]12O 2356722341 DPNLQJIMSLBJNN-OAOYMFHYSA-N 286.415 3.965 30 1 CHEF CC#C[C@H](CC(=O)O)c1ccc(OC2CCCC2)cc1 71341412 SPFDBRKOJGXYJM-CQSZACIVSA-N 272.344 3.590 30 1 CHEF N#Cc1c(C2CC(F)(F)C2)[nH]c2cccc(F)c12 587634463 ZWSDGBSPRFWGAM-UHFFFAOYSA-N 250.223 3.691 30 1 CHEF COc1ccccc1C/N=C/c1c(O)[nH]c2ccccc12 103542293 CQSGMUJFBHUDHR-WOJGMQOQSA-N 280.327 3.501 30 1 CHEF C[C@]12CC[C@@H]3[C@H](CC[C@@H]4[C@H]5O[C@H]5CC[C@@]43C)[C@H]1CCC2=O 28526090 ALHYGULCJHAJFX-PGQDPILHSA-N 288.431 3.976 30 1 CHEF CCCCCCC[C@@H]1OCc2c(ccc(O)c2O)C1=O 2356838043 LPPCJEWAWJFATQ-AWEZNQCLSA-N 278.348 3.540 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(CC#N)ccc1F 587916651 QKYMGFWCJUFZMK-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cscc1C(=O)O 587921134 UOQCIVFYHKMBNJ-UHFFFAOYSA-N 292.743 3.508 30 1 CHEF CC(=O)O[C@@H]1[C@H](C(C)C)CC/C(C)=C\CC[C@]2(C)O[C@H]12 5831752 XXKNUIOBVIPJND-OLMHHTGLSA-N 280.408 3.868 30 1 CHEF O=C1O[C@H](C=NC23CC4CC(CC(C4)C2)C3)c2ccccc21 1857602162 DGAOQNZHNSNMJZ-DUKHMXAISA-N 295.382 3.938 30 1 CHEF C=C(O)[C@H]1NC[C@H](/C(C)=C/C=C/[C@@H](C)C(=C)O)[C@H]1C(=C)O 100777098 LQWRAFCAHSCBDJ-QBFPOTTKSA-N 291.391 3.544 30 1 CHEF CC1(C)C(=O)CC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@H]12 2356611387 VGYAJEXWVMZZIR-CKEIUWERSA-N 260.377 3.697 30 1 CHEF C=CCN(CCC)[C@H]1CCc2ccc3[nH]ccc3c2C1 13741733 IDHCAJSSWVNHQO-HNNXBMFYSA-N 268.404 3.923 30 1 CHEF N#Cc1cnc(Nc2ccccc2)nc1-c1ccccc1 28819438 KLNVGLIZGCKXCE-UHFFFAOYSA-N 272.311 3.759 30 1 CHEF in-vivo C=CC[C@@]12CC[C@](O)(C#CC)C[C@H]1CCc1cc(O)ccc12 40892595 YTKAYWYQPDHXNV-NSISKUIASA-N 296.410 3.707 30 1 CHEF C=CCc1ccc(O)c(-c2ccc(O)c(OC)c2)c1 653803301 PXKGLYZUOBHJQY-UHFFFAOYSA-N 256.301 3.502 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1C=O 587901674 MPBDOAXRQHGQFD-UHFFFAOYSA-N 270.715 3.561 30 1 CHEF Cc1cc(C)c2[nH]c(COc3ccc(C#N)cc3)nc2c1 587190187 JIYGISZEFQWHFQ-UHFFFAOYSA-N 277.327 3.630 30 1 CHEF Cc1ccc(C)c2[nH]c(-c3ccc(F)cc3C#N)nc12 587158511 NLWCXQCESRCEJQ-UHFFFAOYSA-N 265.291 3.858 30 1 CHEF C/C1=C/CC(C)(C)[C@@H](C#N)CC(=O)[C@H](C)[C@H](N(C)C)CC1 169291605 VFHGQHORACDSJR-ZRFYOHCESA-N 290.451 3.808 30 1 CHEF COc1cc(/C=N\c2nsc3ccccc23)ccc1O 3585700 GYFDKJCJDYWLFR-SXGWCWSVSA-N 284.340 3.761 30 1 CHEF CCCN(CCC)[C@H]1Cc2c[nH]c3ccc(C#N)c(c23)C1 29466995 VBHKKUWTLDEBRY-HNNXBMFYSA-N 281.403 3.629 30 1 CHEF C=C[C@]1(CO)C=C2[C@H](O)C[C@@H]3C(=C)CCC[C@@]3(C)[C@H]2CC1 2356524541 IUZINAVFFVNRAB-BRIYLRKRSA-N 288.431 3.615 30 1 CHEF N#Cc1ccc2[nH]c3ncnc(-c4ccc(F)cc4)c3c2c1 38780264 DHYSQSIUVNQAJY-UHFFFAOYSA-N 288.285 3.789 30 1 CHEF O=C1/C(=C/c2ccc[nH]2)CCC/C1=C\c1ccc[nH]1 33956511 UKIUACHVRRQMGB-DCIPZJNNSA-N 252.317 3.563 30 1 CHEF biogenic C=C(O)[C@@H]1[C@H](C(=C)O)NC[C@H]1/C(C)=C/C=C/[C@@H](C)C(=C)O 299808102 LQWRAFCAHSCBDJ-ZKMGTGLESA-N 291.391 3.544 30 1 CHEF C=CCc1cccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c12 586903235 OQXRAXFIWCIAKX-DOTOQJQBSA-N 290.366 3.860 30 1 CHEF CCCc1c(OC2CCCC2)c2cc(C#N)ccc2[nH]c1=O 3648768 QOABECSISRASAC-UHFFFAOYSA-N 296.370 3.674 30 1 CHEF CCCCC/C(O)=C/C(=O)CCc1ccc(O)c(OC)c1 103555459 PNKMFYBIRZAWQN-OWBHPGMISA-N 292.375 3.925 30 1 CHEF biogenic,in-vitro C=CCOC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O 103236164 HLIWTAOCFVHKQX-UHFFFAOYSA-N 282.339 3.879 30 1 CHEF C=C(CCCCCC)C(=O)Nc1cc([N+](=O)[O-])ccc1O 29469398 CTKVFQZGYNUKHQ-UHFFFAOYSA-N 292.335 3.766 30 1 CHEF CC(=O)OC/C=C(\C)C[C@@H]1C=C(C)CC(=O)C1=C(C)C 33833153 JPXNJYBMPJOHJT-KXCGHJCSSA-N 276.376 3.758 30 1 CHEF biogenic,in-vitro CC1(C)CC(=O)C([C@H]2OCCc3ccccc32)=C(O)C1 84324239 ZZTIZONKDVVXMS-INIZCTEOSA-N 272.344 3.502 30 1 CHEF CC1(C)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]1C(=O)O 653777825 HNOAJVSMLMKMFP-FSZRXZPDSA-N 288.387 3.605 30 1 CHEF Cc1cc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c(C)o1 587637720 GPGIWWPVGXPECT-UHFFFAOYSA-N 280.283 3.615 30 1 CHEF COC(=O)c1ccc(-c2[nH]c3cccc(F)c3c2C#N)cc1 587636050 YLORNPJNGQNSFS-UHFFFAOYSA-N 294.285 3.632 30 1 CHEF N#Cc1ccccc1SCc1nc2ccc(F)cc2[nH]1 586964617 IIEGLWZIBFVTPW-UHFFFAOYSA-N 283.331 3.866 30 1 CHEF O=C1/C(=C/c2ccc(Cl)cc2)Cc2ccc(O)cc21 1857633958 WHVIFWCCIGZVRS-KPKJPENVSA-N 270.715 3.868 30 1 CHEF CCCCCCCCc1c(O)cc(O)cc1CC(=O)O 206039791 YQAXASRJBLFFOX-UHFFFAOYSA-N 280.364 3.628 30 1 CHEF Cc1cc(C)c(-c2ccc(C(=O)N(C)O)cc2)c(C)c1 26185691 GMSGKDCPRDOWJK-UHFFFAOYSA-N 269.344 3.740 30 1 CHEF C[C@@H]1CCCC(/C=N/c2ccccc2C(=O)O)=C1O 101505359 XOFSAXRUSJTTMT-VCBXAZPMSA-N 259.305 3.719 30 1 CHEF Cc1cnc(Nc2ccc(C#N)cc2)nc1NC1CCCC1 73198732 KHTBGJORJHTUDW-UHFFFAOYSA-N 293.374 3.755 30 1 CHEF N#Cc1ccccc1[C@H](/N=N/c1ccc(Cl)cc1)C(N)=O 95591560 FQEWPYUPTJLIEF-YISVQYQQSA-N 298.733 3.522 30 1 CHEF N#Cc1cc(-c2nc3cc(Cl)cc(F)c3[nH]2)ccc1O 587187192 DDSYFPWVWBVHDJ-UHFFFAOYSA-N 287.681 3.600 30 1 CHEF C=CCC[C@]1(CCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445504 KHJQVLPATBNFJP-KDOFPFPSSA-N 286.371 3.948 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OCCN2 587908663 FXGFUNKIKQEIGR-UHFFFAOYSA-N 299.757 3.553 30 1 CHEF CCCN(CCC)C(=O)/C=C/C(=O)c1cccc(Cl)c1 1857558024 SFWLVFUEKUVGHP-CMDGGOBGSA-N 293.794 3.728 30 1 CHEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1ccccn1 1857639438 SXZZPBMQCZOGNL-RUCSUFHCSA-N 281.359 3.545 30 1 CHEF C=C[C@]1(C)C=C2CC[C@@H]3[C@H](CO)CC(=O)C[C@]3(C)[C@@H]2CC1 2356609640 IHPHTXNABFCIOO-DZRGKWQISA-N 288.431 3.903 30 1 CHEF C=CCCCCCCCC1=C[C@@H](OC)C=CN1CC(=O)O 2356782184 CZZUFAZLEXQMEV-INIZCTEOSA-N 293.407 3.716 30 1 CHEF Cc1ccc(C2=CN(Cc3ccccc3)CCC2=O)cc1 61948243 SDFPNFCHJLMAQI-UHFFFAOYSA-N 277.367 3.811 30 3 CHEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2cccc(N)c2)cc1 71329825 SBNNVSHSVQOYFU-QHKWOANTSA-N 292.382 3.631 30 1 CHEF CC(/C=C\c1ccccc1)=C/C(=O)CC[C@H](C)C(=O)O 238787522 GEWQQPSQICIDBU-AMRISZSTSA-N 272.344 3.716 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(C(C)C)[nH]1 587910536 GTRAGOMEDVFZKU-UHFFFAOYSA-N 274.751 3.595 30 1 CHEF C#CCCC[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2/C=C/C=C)N1 14439877 WJYROBOZZPJHAD-PBLAHRRRSA-N 287.447 3.574 30 1 CHEF CCCCOc1ccc(CN(O)C(=O)c2ccccc2)cc1 169341421 RGBZRWNYRZYTFK-UHFFFAOYSA-N 299.370 3.897 30 1 CHEF Cc1cc2c(cc1C)C(=O)/C(=C/c1ccccc1C(=O)O)C2 1647230 NQBFAEFTDPVEFN-OQLLNIDSSA-N 292.334 3.824 30 1 CHEF Cc1ccc(/C=C2\C=C3OC(=O)c4cccc(c43)C2=O)cc1 1855838 UMRILSLRJHMMSU-UKTHLTGXSA-N 288.302 3.786 30 1 CHEF C#Cc1cc(-c2nc3cc(F)ccc3s2)ccc1N 27526180 PRCBMXRQTQWIIE-UHFFFAOYSA-N 268.316 3.666 30 1 CHEF CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@H]2O 253641069 OXELHVDONPYNKI-RDGPPVDQSA-N 284.399 3.719 30 1 CHEF CCCc1c(O)ccc2c1O[C@@](C1CC1)([C@H](C)C#N)CC2=O 587467568 FDPUXHUTRRMLDO-ADLMAVQZSA-N 299.370 3.618 30 1 CHEF C=CCCCCCCCC[C@@H](O)C=C1C=CC(=O)O1 2356396039 ZILUHCQIRKRPBY-CQSZACIVSA-N 264.365 3.651 30 1 CHEF COc1cc(O)c(C(=O)C=Cc2ccccc2C)c(OC)c1 2356447201 WZTNDIFKUHRYGX-UHFFFAOYSA-N 298.338 3.614 30 1 CHEF C[C@@H](C(=O)O)c1ccc(C[C@@H]2CCCCC/C2=N/O)cc1 100820613 CBKJQHCKQGNIIA-HEQZILHFSA-N 289.375 3.828 30 1 CHEF C[C@]12CC[C@H]3C[C@H](CCO)CC[C@@H]3[C@@H]1CC[C@H]2C#N 27314444 TYPZAXRTOQNDAJ-KBCNZALWSA-N 261.409 3.751 30 1 CHEF CO[C@@H]1C=CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O1 33815016 QUASWCNNVKNKNH-OALUTQOASA-N 294.350 3.697 30 1 CHEF C#CCOc1ccc(-c2nc3c(ccc4ncccc43)[nH]2)cc1 587564669 VBOYQJWNLZJGKS-UHFFFAOYSA-N 299.333 3.790 30 1 CHEF C#CCC1(c2nc3cccc(C(=O)OC)c3[nH]2)CCCCC1 586879516 SNNFVMBKCWWRRD-UHFFFAOYSA-N 296.370 3.575 30 1 CHEF C=C1C(=O)C=C[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)(O)CC[C@]21C 2356431234 IHFRPKCRDFDADJ-FGTAOJJYSA-N 274.404 3.655 30 1 CHEF C[C@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccccc1Cl 103199072 LZAOKPWXKNGMSZ-JQWIXIFHSA-N 278.783 3.703 30 1 CHEF COc1ccc(/N=C/C2=C(O)C(C)(C)OC2(C)C)cc1 104697112 TXDXWXXTNWYLBP-LICLKQGHSA-N 275.348 3.797 30 1 CHEF C[C@H]1[C@H]2CCC3=CC(=O)C=C[C@@]3(C)[C@@H]2CC[C@@]1(C)C(=O)O 27721053 YQCXFQRUVLISPY-XPXIOPGQSA-N 288.387 3.605 30 1 CHEF C=C(C)[C@@H]1CC[C@](C)(O)[C@]2(C)CC[C@@](C)(O)[C@@]2(C)C1 2356801483 RNVQSRWOSYQRPA-UHDSXZAQSA-N 266.425 3.671 30 1 CHEF COc1ccc(OC)c(/C=C/C(=O)c2ccccc2F)c1 78281326 CCSCNFZPDDNYMT-VQHVLOKHSA-N 286.302 3.739 30 1 CHEF C[C@H](O)CCCC/C=C\C#CC#C/C=C\C=C/Cl 90629085 BOMJGLVMBIPNNR-DHMPAHGFSA-N 262.780 3.799 30 1 CHEF N#Cc1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586884080 NRWPPKXWACHIHI-FLTUCWPJSA-N 277.371 3.902 30 1 CHEF C[C@]12CCC=CC1=CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 1857559411 VHDOTNMSJDQVEE-QYESJMSASA-N 284.399 3.863 30 1 CHEF C[C@]12C[C@H]3CC[C@H](CCO)C[C@@H]3C[C@@H]1CC[C@@H]2C#N 36080415 QUCRMBRQXWWKKE-IKIFYQGPSA-N 261.409 3.751 30 1 CHEF Cc1c/c(=N/N=C/c2ccccc2F)c2cccc(C)c2[nH]1 45192220 JHWARWLYQFOPNT-RGVLZGJSSA-N 293.345 3.859 30 1 CHEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCCC(OC)=C2C1 238784734 MQGSZRZXBYZSRJ-IAQYHMDHSA-N 250.338 3.518 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(C)n1 587910545 HFLFDMXFFAJLPR-UHFFFAOYSA-N 271.747 3.760 30 1 CHEF Cc1nn(C)c(C)c1/C=C/C(=O)c1coc2ccccc12 587280724 VHUUZABXFAHKGQ-CMDGGOBGSA-N 280.327 3.679 30 1 CHEF CCCC[C@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1 103173916 ZTRBPIWLPGPGAG-DGCLKSJQSA-N 278.783 3.847 30 1 CHEF CC1=C(C=CC=CC(=O)O)[C@H]2[C@H](CC1=O)C[C@@H](C)C[C@H]2C 2356527797 NLOFDOOJCSGCEJ-WKZPIUISSA-N 288.387 3.771 30 1 CHEF C=C1C[C@H]2C=C[C@@H](C[C@]3(COC)[C@@H]1CC3(C)C)[C@]1(C)O[C@H]21 2356596190 BOGXZPIAGAAAND-GZXFCSGKSA-N 288.431 3.975 30 1 CHEF C=CCCCCCCCCCC1=C[C@@H](O)[C@@H](C)OC1=O 2356687328 LXYIAKWJWNPWOQ-GDBMZVCRSA-N 280.408 3.916 30 1 CHEF O=C(O)c1c(CCS)cccc1-c1ccccc1 33967145 UNDWZTRFKAMJSE-UHFFFAOYSA-N 258.342 3.524 30 1 CHEF CCCCCCCCNC1=CC(=O)C=C(C(C)(C)C)C1=O 653872967 DUXPQUSWSSAHFM-UHFFFAOYSA-N 291.435 3.945 30 1 CHEF N#Cc1ncc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)s1 587022348 XICPVWMLYFVEAQ-UHFFFAOYSA-N 295.154 3.865 30 1 CHEF N#Cc1c(-c2cc(F)cc(F)c2)[nH]c2cc([N+](=O)[O-])ccc12 587645918 OQKVHEHXMWOZDT-UHFFFAOYSA-N 299.236 3.893 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnn(CC(C)C)c1 587909648 XVDDOEKSWDZQAT-UHFFFAOYSA-N 288.778 3.601 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C)ccc2n[nH]cc12 587911391 RICWODRYYUFONB-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF COc1ccccc1NC(C)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356408108 UZOQDLREUIMSED-MEDUHNTESA-N 271.360 3.626 30 1 CHEF OC1=N/C(=N\C2CCCCCCC2)OC12CCCC2 28823991 SYCVBWXLSPQIQS-UHFFFAOYSA-N 264.369 3.755 30 1 CHEF C=C[C@@H](O)/C=C\C#CC[C@@H]1O[C@@H]1CCCCCCC 85800770 AOXSLJSDFVRCQA-JHHJVXLJSA-N 262.393 3.611 30 1 CHEF in-man COc1cccc(C(=O)c2coc3cc(C#N)ccc23)c1 587279668 ZUHYIXJQIWMHDD-UHFFFAOYSA-N 277.279 3.544 30 1 CHEF C=CCn1ccc(-c2cc(Br)ccc2OC)n1 1857618799 SBNAJJBPHLCBMQ-UHFFFAOYSA-N 293.164 3.507 30 1 CHEF N#Cc1c(-c2ccccc2)[nH]c2ccc(Cl)cc2c1=O 5647123 QCENVEJEEISSID-UHFFFAOYSA-N 280.714 3.720 30 1 CHEF C=C(C)[C@H]1Cc2c(O)cc(CCc3ccccc3)c(O)c2O1 14649945 QPONMEZYLNOBOL-QGZVFWFLSA-N 296.366 3.763 30 1 CHEF CC[C@@H](O)c1ccc(/N=C/c2ccccc2O)cc1 6412583 LMYDDUSTKCNFEN-QAEAHILHSA-N 255.317 3.586 30 1 CHEF C=C(CCCC)C(=O)Nc1cc(Cl)ccc1O 29464762 UKCIXPYPPQHFJW-UHFFFAOYSA-N 253.729 3.731 30 1 CHEF C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)O)[C@@H]2CC[C@H]1C3 2356618308 MUMFSCCFZXNKLU-JEYOBUBBSA-N 288.431 3.879 30 1 CHEF CCCCCCCCC[C@H]1C[C@@]2(CCCO2)NC(=N)N1 2356872155 YPUZNTZISBZHTJ-HOCLYGCPSA-N 281.444 3.520 30 1 CHEF CCCC[C@@]1(C(=O)O)CCc2c1[nH]c1c(C)ccc(C#N)c21 36350383 VQOPOVBNNLJNSI-GOSISDBHSA-N 296.370 3.807 30 1 CHEF CCCCCCC#CC#CC(=O)CCCCCCC(=O)O 86037923 MNEYSZJSCYXZQM-UHFFFAOYSA-N 290.403 3.958 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(O)c(F)c(F)c1 587915335 LDOINKVAVJGLHT-UHFFFAOYSA-N 294.684 3.732 30 1 CHEF CCC[C@H](C)[C@@]1(CC#N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426730 FKROAIMWDRUPSN-UCMVZMLTSA-N 299.370 3.531 30 1 CHEF C#CCC1(c2nc3cc(C#N)c(C#N)cc3[nH]2)CCCCC1 586877570 DZPUXHPZPRLMLT-UHFFFAOYSA-N 288.354 3.531 30 1 CHEF C=CCc1c(OC(C)(C)C=C)ccc2ccc(=O)oc12 26467632 NRWXKUNIMMFBEZ-UHFFFAOYSA-N 270.328 3.865 30 1 CHEF CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\c1ccc([N+](=O)[O-])cc1 31900224 IPFAPLVSONQKFJ-NWNMEGOMSA-N 286.331 3.693 30 1 CHEF C=C[C@@](C)(O)C[C@@H](/C=C(/C)CCC=C(C)C)OC(C)=O 238756232 IOYFHYVFUVDQFC-ZJCQAOIJSA-N 280.408 3.938 30 1 CHEF COc1ccc(Cl)cc1C#CCc1cccnc1C 587898481 KVVRPHISUSKGIN-UHFFFAOYSA-N 271.747 3.646 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2ccncc2n1 587913417 UFZIOYUBOLTOMG-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF N#C[C@H](C1=NCCC1)c1nc(-c2ccccc2)cs1 4013167 HQJVPJMROGJKFH-GFCCVEGCSA-N 267.357 3.652 30 1 CHEF CCC(/C=C(\O)c1ccncc1)=N\c1ccc(O)cc1 101512711 JNJMXGBGGZQXMN-ITGPROBPSA-N 268.316 3.869 30 1 CHEF O/N=C(\NC1CCCCC1)c1cccc(Br)c1 72182544 YYDKXCXWGAWFIC-UHFFFAOYSA-N 297.196 3.507 30 1 CHEF CC[C@H](C)[C@@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1 299848162 HCBPKHMSUYDAJU-MISXGVKJSA-N 278.783 3.703 30 1 CHEF C[C@@]1(CCC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587502985 GVUQDYGUDPVILB-QGZVFWFLSA-N 269.344 3.593 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)c(N)c(F)c1 587915087 KADWEULHJOMHMR-UHFFFAOYSA-N 293.700 3.609 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C#N)c1C 587900630 RVHRCRABIZFNHB-UHFFFAOYSA-N 281.742 3.929 30 1 CHEF Cn1c(C#N)ccc1-c1ccc(C(=O)c2ccccc2)cc1 58538182 IMDGGNKSMNNQMZ-UHFFFAOYSA-N 286.334 3.795 30 1 CHEF C=CCc1cc(C(=O)c2cccs2)cc2c1OC(=O)[C@H]2C 29401592 LFTYQXZZCPDRCD-JTQLQIEISA-N 298.363 3.730 30 1 CHEF CCCCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(N)=O 43397094 DQKRYJBPTQENCC-HZPDHXFCSA-N 297.439 3.509 30 1 CHEF C=C[C@@H](CC(=O)c1ccc(O)cc1)c1cccc(O)c1 84739761 WHOFHUVZICVRQM-LBPRGKRZSA-N 268.312 3.640 30 1 CHEF C=C1CN2[C@@H]3CC[C@@H]2[C@H]1[C@H](c1ccc(Cl)cc1)C3 195167548 SFVKEKBNXMUWFU-QKPAOTATSA-N 259.780 3.846 30 1 CHEF N#Cc1ccccc1[C@H](C#N)/N=N/c1ccc([N+](=O)[O-])cc1 95592545 LPZBYVZWFFJWTC-MJWGMMHASA-N 291.270 3.815 30 1 CHEF C=CCC(C)(C)c1nc2ccc(CC(=O)OCC)cc2[nH]1 587954245 KWLMUQLYKRYWMY-UHFFFAOYSA-N 286.375 3.522 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C)c1N 587899900 JHUSCHOXUJEDDK-UHFFFAOYSA-N 271.747 3.639 30 1 CHEF Cc1ccc(C(=O)/C=C/c2nc3cc(Cl)ncc3[nH]2)cc1 587967967 QMMQCNDYLGMXDY-VOTSOKGWSA-N 297.745 3.816 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2ccncc2c1 587910006 HEJYMQMYNIOEQO-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF COc1cccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c1 587646898 MRKDMSVASHRJQG-UHFFFAOYSA-N 293.282 3.623 30 1 CHEF CC1=C(C/C=C(/C)CCC(=O)O)C(=O)c2ccccc2C1=O 12496472 BCNIZSHMXASUGF-XFFZJAGNSA-N 298.338 3.583 30 1 CHEF endogenous,in-man COc1cc(OC)cc([C@H]2O[C@@H]2c2ccccc2)c1 196665496 WKNMNSSEJVDUTP-HZPDHXFCSA-N 256.301 3.516 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccnc2cccnc12 587911844 UKXIMPMFQKPGJD-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF COc1ccc2c(c1)C(=O)C(=Cc1cccnc1Cl)CC2 1857598360 WACRPCLSZAVYTO-UHFFFAOYSA-N 299.757 3.956 30 1 CHEF CCCCCCCCOc1ccc2c(c1)C(=O)NCCO2 103278601 RPIPVFIWNWEUDD-UHFFFAOYSA-N 291.391 3.548 30 1 CHEF C[C@]12CC[C@@H]3C[C@H](CCO)CC[C@@H]3[C@@H]1CC[C@H]2C#N 27314439 TYPZAXRTOQNDAJ-FHULIHMCSA-N 261.409 3.751 30 1 CHEF CCc1ccccc1N/C(=N\O)c1ccc(OC)cc1 72183126 XHNAJPMSUATHJD-UHFFFAOYSA-N 270.332 3.506 30 1 CHEF C[C@@]1(C=O)CCC[C@]2(C)[C@H]3CCC(=O)C=C3CC[C@@H]12 147537115 FRVFQVWMCRNONW-LUKYLMHMSA-N 260.377 3.697 30 1 CHEF Fc1c(F)c(F)c2[nH]c([C@H]3C[C@@H]3C(F)(F)F)nc2c1F 587092861 HLZFVZZTZISQHK-HRFVKAFMSA-N 298.161 3.785 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ncc(F)cc1C 587917713 OSTGCWCRDCWUQK-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF C#C[C@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 3977993 BFPYWIDHMRZLRN-HVTWWXFQSA-N 296.410 3.613 30 3 CHEF in-man CCNc1nc(C)c(C(=O)/C=C/c2ccccc2)s1 73198157 DVBXYPIISYMVEN-MDZDMXLPSA-N 272.373 3.779 30 1 CHEF N#Cc1ccc(Nc2nc(-c3ccncc3)cs2)cc1 45245057 RPOKOFLEFDWDOH-UHFFFAOYSA-N 278.340 3.820 30 1 CHEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cccc(F)c12 587636309 VMULWWMNWVXVKO-UHFFFAOYSA-N 281.246 3.754 30 1 CHEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@H](C#N)CCCC1(C)C 587387447 PZEHLWGHQWDQGZ-KPZWWZAWSA-N 298.386 3.631 30 1 CHEF Cc1nccc2[nH]c(-c3cccc([C@@H](C)C#N)c3)nc12 587188325 PSLYFSDZOKSYFI-JTQLQIEISA-N 262.316 3.560 30 1 CHEF CCCc1c(O)ccc2c1O[C@](C)([C@H](C#N)CC)CC2=O 587468766 JSKUCABPLJFPIM-GTNSWQLSSA-N 287.359 3.618 30 1 CHEF Sc1nnc(-c2ccc(/N=C/c3cccs3)cc2)o1 1772626933 UUQKFVOOZLLKJF-RIYZIHGNSA-N 287.369 3.837 30 1 CHEF C(#C[C@@H]1C[C@@H]1c1c[nH]cn1)CCCCc1ccccc1 13795296 FIPDHFMNUIGIFM-SJORKVTESA-N 264.372 3.930 30 1 CHEF C=C1C(=O)c2ccccc2O[C@H]1c1ccc(OC)cc1 26014478 FXVUVPGHCZUFFZ-QGZVFWFLSA-N 266.296 3.568 30 1 CHEF CCC/N=c1\c(/N=C(\O)C(C)C)c(O)oc2ccccc12 103705620 JJWFWHHNJFCCIS-LGMDPLHJSA-N 288.347 3.693 30 1 CHEF COc1ccc(Cl)cc1C#Cc1sccc1C=O 587919078 RKTLRYLCDPOKDW-UHFFFAOYSA-N 276.744 3.622 30 1 CHEF CCCCCCC=C1CC[C@H](CN2CCCC2)C1=O 1857623486 CJEGUCXDUFJFJJ-MRXNPFEDSA-N 263.425 3.958 30 1 CHEF C#CCN[C@H]1CCc2c(NCc3ccc(F)cc3)cccc21 1857555826 CVLPMQUCCMGHGI-IBGZPJMESA-N 294.373 3.648 30 1 CHEF CCC(=O)/C(=C(/O)c1ccccc1)c1nc2ccccc2[nH]1 101817295 IZCLWRRTLVKMPB-MSUUIHNZSA-N 292.338 3.968 30 1 CHEF COc1ccc2c(c1)CCC(=O)/C2=C/c1ccccc1 102295000 GPONGQKDGLAQQA-GZTJUZNOSA-N 264.324 3.751 30 1 CHEF CC(NCCC1=CCCCC1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356633274 SKTIPNHCNOKTSS-PBHICJAKSA-N 273.420 3.986 30 1 CHEF C=C(C)[C@@H](O)CCC(C)=CCCC(C)=CC(=O)OC 2356635221 XCDIUVKHQADBDV-HNNXBMFYSA-N 266.381 3.549 30 1 CHEF OC/C=C/C=C/C#CC/C=C\CCCCCCCCO 49071482 YZQVZNIBOPZYDK-UTKXXTPHSA-N 276.420 3.764 30 1 CHEF N#C[C@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587504757 KZPCIINFCRANAA-KUHUBIRLSA-N 295.382 3.983 30 1 CHEF C[C@H](Cn1cccn1)c1nc(-c2ccc(C#N)cc2)cs1 587921738 VVOULIHUMSRXBD-GFCCVEGCSA-N 294.383 3.682 30 1 CHEF O=C(O)c1ccc(-c2ccsc2)cc1CS 1772580538 NYOSCRIXGIEGIU-UHFFFAOYSA-N 250.344 3.543 30 1 CHEF C#CCOC(=O)N[C@H](/C=C/CCCC)c1ccccc1 5977943 PWCIYWXRPUKMEK-QSOAKEGCSA-N 271.360 3.834 30 1 CHEF CC(C)=CCCC(C)=CC(=O)c1cc(O)ccc1O 2356391882 GUDWMKNWJMHSCP-UHFFFAOYSA-N 260.333 3.973 30 1 CHEF N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCCC4)C3)c2c1 38527250 FLIFBFBIFGKWET-LSDHHAIUSA-N 279.387 3.771 30 1 CHEF CN(C)c1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1 587278524 IFOUZGDDZQEKIK-UHFFFAOYSA-N 290.322 3.601 30 1 CHEF N#Cc1ccc2c(C(=O)[C@H]3COc4ccccc43)coc2c1 587278365 PUPZTNHHKMTQNU-AWEZNQCLSA-N 289.290 3.663 30 1 CHEF COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1C#N 13534802 QUKDYDVHUOYSOK-UHFFFAOYSA-N 291.310 3.965 30 1 CHEF C=CC[C@@]1(C)C[C@]2(C)C[C@H](Cc3ccccc32)N1C 103016554 SXRFGJMBHBYIEE-SZMVWBNQSA-N 255.405 3.929 30 1 CHEF C=C[C@]1(CO)C=C2C(=O)C[C@@H]3C(=C)CCC[C@@]3(C)[C@@H]2CC1 2356718474 XJSMBGYPRPWBKL-ZAWLATJESA-N 286.415 3.823 30 1 CHEF C=CC(C)(C)c1cc2c(cc1OC)[C@H]1C=CC=C[C@@H]1C(=O)O2 38304299 DEJKQBNMIUEZOD-STQMWFEESA-N 296.366 3.904 30 1 CHEF biogenic,in-vitro CCCCCCC[C@]1(O)Nc2cc(OC)cc(C)c2C1=O 86033516 ZOLOQPLQBOOWGC-QGZVFWFLSA-N 291.391 3.661 30 1 CHEF C=CC[C@H]1CCCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446178 AJBGWNQAVCGSDL-OHNRDTAOSA-N 298.382 3.948 30 1 CHEF C=C[C@H](O)/C=C\C#CC[C@@H]1O[C@@H]1CCCCCCC 100783618 AOXSLJSDFVRCQA-PBHPRKEXSA-N 262.393 3.611 30 1 CHEF endogenous,in-man CCC1(CC)C(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21 29133602 CMXIMJSCWXYPJR-UHFFFAOYSA-N 293.370 3.574 30 1 CHEF C[C@@]12CCC(=O)C=C1CCC[C@H]2[C@@H](O)c1cccc(O)c1 28370900 IWNAILMVWAZHKP-OKZBNKHCSA-N 286.371 3.521 30 1 CHEF CC=C1C(=O)C(=C(C)[C@@H](C)CCCCCC)C(=O)N1C 2356798220 OZQXXJFUWKPHAL-LBPRGKRZSA-N 277.408 3.854 30 1 CHEF C[C@@]1(CCc2c[nH]c3ccc(C#N)cc23)CCCCN1 45372610 OBMOTPFDNSXJJR-KRWDZBQOSA-N 267.376 3.504 30 1 CHEF N#Cc1ccc([C@H](c2ccc3cc[nH]c3c2)n2ccnc2)cc1 40891777 CNVWLYDPQIBWKU-LJQANCHMSA-N 298.349 3.874 30 1 CHEF CC(=O)[C@]1(C)CC[C@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 40511680 PSVGTAYPKIYITQ-BVPBIZIASA-N 272.388 3.863 30 1 CHEF C=C(C)CC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442669 MYXTZUTVMVTDHR-CXAGYDPISA-N 272.344 3.558 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc2[nH]ccc2cc1O 587907896 WRMSALCAVSYTAA-UHFFFAOYSA-N 297.741 3.935 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc2cccnc2[nH]1 587912339 LXEUCPIXTSFIRW-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H]1CO1 587902658 KIBFTOCMFASUKQ-QGZVFWFLSA-N 284.742 3.820 30 1 CHEF CCc1ccc(C#Cc2cc(Cl)ccc2OC)cn1 587907509 ALHHHRDUSHDGML-UHFFFAOYSA-N 271.747 3.706 30 1 CHEF C=CCN1C(=O)c2ccccc2Oc2ccccc21 5852481 QANXXCPLBYYJSG-UHFFFAOYSA-N 251.285 3.625 30 1 CHEF in-vivo C/C1=C/CC(C)(C)/C=C/C(=O)[C@H](C)[C@H](N(C)C)CC1 169370501 FEZLUHCBKQLEIP-JXWHEAMJSA-N 263.425 3.834 30 1 CHEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccccc3)OCOC2=CC1=O 1857547378 ZEMNZXWVSRAHNK-URLQWDBASA-N 298.382 3.657 30 1 CHEF CCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1 2356393554 MVBSOBMQLAJJRB-UHFFFAOYSA-N 278.348 3.625 30 1 CHEF CCCN/C(N)=N/c1cc(C)c2[nH]c3ccccc3c2c1C 103235155 BDWDCDWEBTUCOG-UHFFFAOYSA-N 294.402 3.884 30 1 CHEF COc1ccc(/C=C/C(O)=C/C(=O)c2ccc(O)cc2)cc1 103139765 WFCDDOHBSRQPEP-VSPCWBQRSA-N 296.322 3.739 30 1 CHEF C=C(C)[C@@H]1CC(=O)[C@@H]2CCC[C@H](C)[C@]2(C)[C@H]1OC(C)=O 2356500102 NRVGASKSPDCKLY-LLLJDESDSA-N 278.392 3.526 30 1 CHEF C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)O)[C@H]2CC[C@H]1C3 2356618307 MUMFSCCFZXNKLU-DJYIOQBOSA-N 288.431 3.879 30 1 CHEF NCc1ccc2cc(C#Cc3ccccc3)ccc2c1 72110100 LRNWTXPYFLNBRD-UHFFFAOYSA-N 257.336 3.698 30 1 CHEF CCC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@H](C)[C@]23C=CC(=O)[C@@]13C 238761652 UQBJIKWYBDZGLN-WQJAUYSESA-N 290.403 3.526 30 1 CHEF COc1ccc(/C=C2/C(=O)CCc3cc(OC)ccc32)cc1 95572982 WTTZUKYOPYCHRW-WOJGMQOQSA-N 294.350 3.760 30 1 CHEF CCCCCCCC=C1C(=O)CC[C@H]1CC(=O)OC 1857771961 VHQGGICAGNSBFB-ZDUSSCGKSA-N 266.381 3.816 30 1 CHEF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1C#N)CC2=O 587468099 HUZLHMAAOCMDBT-KZULUSFZSA-N 299.370 3.762 30 1 CHEF C[C@]12C=CC(=O)C(O)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 1857541968 NMSKTPUZMBOAGF-ZCAZGLKTSA-N 298.382 3.525 30 1 CHEF C=CCN1Cc2cccc3c2[C@H](C[C@@H]1C)C(S)=N3 101271279 VTUNUHGIEDPNGY-JQWIXIFHSA-N 258.390 3.524 30 1 CHEF Cc1cccc(C#Cc2cncc(-c3cccc(C)n3)c2)n1 28362335 SDJOJCTVFUOWDZ-UHFFFAOYSA-N 285.350 3.555 30 1 CHEF C=C[C@](C)(O)CCC=C(C)[C@@H](CC=C(C)C)OC(C)=O 2356491432 INVDOMGOTJDZEO-SJORKVTESA-N 280.408 3.938 30 1 CHEF O=C(NO)c1cc2ccc(CNc3ccccc3)cc2s1 28900038 WSKRZRQNERTJLR-UHFFFAOYSA-N 298.367 3.632 30 1 CHEF CCC(=O)C(C)=C[C@H](C)[C@H](O)[C@@H](C)C[C@H](C)CC 2356692019 FYSHMUOWDDFTQM-AOLWHUPESA-N 254.414 3.981 30 1 CHEF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4[C@H]5O[C@H]5CC[C@@]43C)[C@H]1CC[C@@H]2O 61946704 KZPYFZKJJONAHZ-GSKLIESDSA-N 290.447 3.767 30 3 CHEF COC(=O)CCCCCCCCCC#CCCCCO 40953658 HKCDGXHUQBATFJ-UHFFFAOYSA-N 282.424 3.836 30 1 CHEF CCC(C)(C)[C@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1 587387589 VBRHMLSHADFBHB-KRWDZBQOSA-N 286.375 3.631 30 1 CHEF C=CCc1cccc2nc(-c3ccc(C#N)c(F)c3)[nH]c12 587142970 IKYADLQDGCBDOU-UHFFFAOYSA-N 277.302 3.969 30 1 CHEF Oc1cccc(/C=N/c2nc(-c3ccccc3)cs2)c1O 1772649575 BVUCYYIGPMTQPK-RQZCQDPDSA-N 296.351 3.972 30 1 CHEF C=C[C@@H](c1ccccc1)[C@H](C(=O)c1ccccc1)N(C)C 205923 PRPAOBBQWJCLNH-ZWKOTPCHSA-N 279.383 3.769 30 3 CHEF COC(C)(CC[C@@H]1[C@H]2CC(=C(C)C)C(=O)C[C@]12C)OC 2356455004 CTPMWRPBFHLHQU-IIAWOOMASA-N 280.408 3.727 30 1 CHEF CC(=O)[C@@H]1[C@H]2[C@@H](C=C(C)[C@@H]1[C@@]1(C)O[C@H]1C)CCC[C@H]2C 2356625905 FFYQDBBQFAYIDR-NILPMETOSA-N 276.420 3.998 30 1 CHEF O=C(CCc1ccc(CCCCc2ccccc2)cc1)NO 38876080 KFEMOBQCLDXJIW-UHFFFAOYSA-N 297.398 3.690 30 1 CHEF C[C@]12CC[C@@H]3c4cc(C#N)c(O)cc4CC[C@H]3[C@@H]1CCC2=O 35899173 MEWFYYCKJJAGBJ-MVWRLGRASA-N 295.382 3.689 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc2n[nH]cc2cc1C 587907780 UMNNEWZKPOSFSN-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@H]1C[C@H]1C)CC2=O 587467178 DMOCIEMTHNUATR-VZSAFFHGSA-N 299.370 3.618 30 1 CHEF C=CCNC(=O)/C(C)=C(\C)c1ccc(Br)cc1 2001133 BYGZBJDMQOOULC-ZHACJKMWSA-N 294.192 3.545 30 1 CHEF O=C(CCCCCCCS)Nc1ccccc1 13609343 VTVJPXWTXILBGK-UHFFFAOYSA-N 251.395 3.896 30 1 CHEF in-vivo C=CCN1CC[C@@]23CCCC[C@H]2[C@H]1Cc1ccc(OC)cc13 100798278 VZKPVLVJFYZKIB-SXLOBPIMSA-N 297.442 3.940 30 1 CHEF Cc1cccc(C)c1C#Cc1ccc(CCC(=O)O)cc1 95594648 UCKFCXACEDGETH-UHFFFAOYSA-N 278.351 3.720 30 1 CHEF Clc1ccc(C(=NN2CCCCC2)c2cccnc2)cc1 253650489 BUXGHJMQZJDKQH-UHFFFAOYSA-N 299.805 3.973 30 1 CHEF CCCCCCCCN(Cc1nn[nH]n1)c1ccccc1 473114910 PKKMVMYMHPPUAM-UHFFFAOYSA-N 287.411 3.567 30 1 CHEF C=CCC(C)(C)c1nc2ccc(Br)nc2[nH]1 587954191 HMRNQAJKDIITFW-UHFFFAOYSA-N 280.169 3.574 30 1 CHEF C(#C[C@@H]1C[C@H]1c1c[nH]cn1)CCCCc1ccccc1 13795302 FIPDHFMNUIGIFM-IAGOWNOFSA-N 264.372 3.930 30 1 CHEF O=C1C2=CC=CCN2c2ccc3c([nH]c4ccccc43)c21 2356865354 WBQLRDNKGUPXHH-UHFFFAOYSA-N 272.307 3.778 30 1 CHEF C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)CCC[C@]57[C@H]([C@H]2C[C@H]1C[C@H]37)N4C6 38792150 LXRYNQDTYNAGIM-YMKHZZFUSA-N 281.443 3.852 30 1 CHEF in-vitro COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(C)c1 587903878 SPCZOWWYLWUZHZ-UHFFFAOYSA-N 281.742 3.929 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C=O)c1 587916054 BHXISDQYAVYEHO-UHFFFAOYSA-N 288.705 3.700 30 1 CHEF C=CCCCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 13835861 VSYYZPACPYZMFH-GDIGMMSISA-N 285.431 3.883 30 1 CHEF O=c1ccc2ccccc2[c-]1/C=N/c1ccc([N+](=O)[O-])cc1 169689323 CUNIZPKTLURWQX-WOJGMQOQSA-N 291.286 3.578 30 1 CHEF COc1ccc(/C=C/c2ccc(C#N)cc2)cc1OC 34399034 BPZBKFGUTLCZGV-ZZXKWVIFSA-N 265.312 3.746 30 1 CHEF O=C1/C(=C/c2ccc(F)cc2F)Oc2cccc(F)c21 72106474 DBRDYOWOUMRINA-MLPAPPSSSA-N 276.213 3.720 30 1 CHEF C[C@]12C[C@H]3CC[C@H](CCO)C[C@H]3C[C@@H]1CC[C@@H]2C#N 36080418 QUCRMBRQXWWKKE-BPXZUEPWSA-N 261.409 3.751 30 1 CHEF COc1cccc(/C(CSc2ccccc2)=N/O)c1 95573912 WZUSORSBXDMQNJ-FOCLMDBBSA-N 273.357 3.666 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3ccc(C#N)cc3[nH]2)c1 587187952 MOAVNKIQQNNUBP-NSHDSACASA-N 272.311 3.729 30 1 CHEF COc1ccc2c(c1)CC/C2=N/OC(=O)c1ccccc1C 13113771 PUIANGFXJAMSMY-ZPHPHTNESA-N 295.338 3.511 30 1 CHEF C=CCN1CCc2ccc(O)cc2[C@H](c2ccccc2)C1 13447426 FLGIMBZCSIRTIL-IBGZPJMESA-N 279.383 3.568 30 1 CHEF CCOc1ccc(C=NN2CCCCCC2)cc1OCC 17354236 MHJZPDFTQZAIHC-UHFFFAOYSA-N 290.407 3.694 30 3 CHEF CCCCCCCCCCN1CCC[C@H](C(=O)NCC)C1 59378214 KSVLIWUNKDYWIH-KRWDZBQOSA-N 296.499 3.975 30 1 CHEF Cl/C(=N\c1nncs1)c1ccc(Cl)cc1 103197230 YNLSIXNWKIPRBQ-JYRVWZFOSA-N 258.133 3.509 30 1 CHEF CCCCCC=CC(=O)CCC[C@@H]1C[C@@H]2O[C@@H]2CCCN1 2356655240 CFZBYEMAQOZSHS-NXHRZFHOSA-N 293.451 3.772 30 1 CHEF CC(=O)c1ccc(NC(C)=C2C(=O)C[C@@H]3[C@@H]2C3(C)C)cc1 2356675197 KQBYMUBFXNPBHE-PBHICJAKSA-N 283.371 3.820 30 1 CHEF O=C(O)C[C@H]1CCc2cc(C#Cc3ccccc3)ccc21 95593673 DSBFXRLZUZXFQQ-QGZVFWFLSA-N 276.335 3.591 30 1 CHEF COc1ccc(Cl)cc1C#Cc1sc(C=O)cc1C 587918690 FNBJMTLULFJFBC-UHFFFAOYSA-N 290.771 3.931 30 1 CHEF C=CCc1cccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c12 586903240 OQXRAXFIWCIAKX-RDJZCZTQSA-N 290.366 3.860 30 1 CHEF CCCCC#C[C@@H](CC)NCc1ccc(OC)cc1OC 205717482 RDPXDIIGUMPBBH-MRXNPFEDSA-N 289.419 3.766 30 3 CHEF O=C1C(=O)c2ccccc2C2=C1CCC1(CCCCC1)O2 28094547 PWXKORUKODHKFT-UHFFFAOYSA-N 282.339 3.676 30 1 CHEF CCO/N=C/COc1ccc(Oc2ccccc2)cc1 103283251 HLUHEQJKSIPFTA-SFQUDFHCSA-N 271.316 3.880 30 1 CHEF CCCCCCCC=CC[C@H](O)[C@H]1CCCC(=O)O1 2356427252 UCVZBUBBCKGYSY-LSDHHAIUSA-N 268.397 3.750 30 1 CHEF CCCCCCC1=CC(=O)[C@](O)(CCCCC)O1 2356477239 YRBQCHAIEXCUGF-HNNXBMFYSA-N 254.370 3.709 30 1 CHEF O=C1C=C(NCCC2CCCCC2)C(=O)c2ccccc21 1911570868 ZCTDSCOYUORLDO-UHFFFAOYSA-N 283.371 3.510 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(CC#N)cc1 587905588 AUCCQVUHZCKBKR-UHFFFAOYSA-N 281.742 3.814 30 1 CHEF CCC=CC#CC#CC#CCCCCCCCC(=O)O 2356285807 PNPJTOHNBYQMEA-UHFFFAOYSA-N 270.372 3.778 30 1 CHEF C=C(C)[C@@H](C)N(O)c1ncc(C(F)(F)F)cc1Cl 73196859 UTUSSEJEWHFWQY-SSDOTTSWSA-N 280.677 3.914 30 1 CHEF C[C@H]1[C@@H](C(C)(C)O)CCN1c1ccc(C#N)c2ccccc12 136683417 ONJLFPJXEMBCFJ-GUYCJALGSA-N 294.398 3.697 30 1 CHEF N#C[C@@H](Cc1ccc(O)c(Cl)c1)c1ccc(O)cc1 40395468 XLNDJUUVVKWPSZ-GFCCVEGCSA-N 273.719 3.601 30 1 CHEF COc1ccc(/C=N/c2ccc3c(C)cc(=O)oc3c2)cc1 45283559 RTQJMMNSIKCCAT-YBFXNURJSA-N 293.322 3.861 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CC[C@H]2O 587908156 UUXSPLNYBCRBSD-QGZVFWFLSA-N 298.769 3.728 30 1 CHEF C=CCc1ccc2c(c1O)C(=O)C[C@H](c1ccccc1)O2 1857767776 OQUYADCWKQMJGS-MRXNPFEDSA-N 280.323 3.827 30 1 CHEF CC(=O)c1cccn1C1=CC(C)(C)Oc2ccc(C#N)cc21 29330694 RQHQHPLDFVKGLR-UHFFFAOYSA-N 292.338 3.623 30 1 CHEF C=C[C@](C)(O)CC/C=C(\C)C[C@@H](C=C(C)C)OC(C)=O 238760006 NPEPFIZZFKCFTL-MHWBIKBRSA-N 280.408 3.938 30 1 CHEF O=C1/C(=C/c2cccc(Cl)c2)COc2cc(O)ccc21 96917199 ZSMOFTCHIDSJDM-IZZDOVSWSA-N 286.714 3.704 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2c1COC2 587911167 LTDMCCGRCBRMDC-UHFFFAOYSA-N 284.742 3.779 30 1 CHEF C[C@@H](NC/N=C/c1ccccc1)c1ccc2ncccc2c1 1857587935 ACZVVKATJHTRPL-OOWUWCJESA-N 289.382 3.962 30 1 CHEF C[C@H]1CCCC(/C=N/c2ccccc2C(=O)O)=C1O 101505361 XOFSAXRUSJTTMT-JSJZUPIVSA-N 259.305 3.719 30 1 CHEF CC(=O)OC/C(=C\C1CCCCC1)C(=O)c1ccccc1 103275438 XTXYBLGYJFHPFD-SFQUDFHCSA-N 286.371 3.939 30 1 CHEF Oc1c(/C=N\C2CCCCC2)ccc2cnccc12 26489703 PWJWAIKVZLVLGZ-WQRHYEAKSA-N 254.333 3.692 30 1 CHEF C=C(CCC)C(=O)c1ccc(O[C@H](C)C(=O)O)c(C)c1C 28713764 KVOIXUBXWJKGBL-CYBMUJFWSA-N 290.359 3.694 30 1 CHEF O/N=C(\CSc1ccccc1)c1cccc(F)c1 95572760 XXFOBGGNLBSZDC-JQIJEIRASA-N 261.321 3.796 30 1 CHEF C[C@]12CC[C@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC(=O)C2 255219275 IDJFRILACFPHRV-IECFSIQFSA-N 272.388 3.697 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(C(C)(C)C)[nH]1 587912008 BUPWAAXQFHDGNH-UHFFFAOYSA-N 288.778 3.769 30 1 CHEF N#CCc1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])ccc12 587647131 RFULDKRDXAXLIH-UHFFFAOYSA-N 277.283 3.809 30 1 CHEF C=CCc1cccc2nc(-c3cc(OC)cc(C)c3N)[nH]c12 587250485 WVYFQIOUDIAUEP-UHFFFAOYSA-N 293.370 3.858 30 1 CHEF COc1cc(/C=C/C(=O)c2cc(C)cs2)cc(OC)c1 1857618965 YEHFBFLPELLUPV-SNAWJCMRSA-N 288.368 3.970 30 1 CHEF C=C(CCOC)CC[C@@H]1CCCCC/C1=N\N(C)C 5922647 URWVGJTWRDBHTH-MWWIPNPYSA-N 266.429 3.857 30 1 CHEF Cc1ccc2c3c1CCC[C@](C)(O)[C@]3(C)C(=O)C(C(C)C)=C2 14690051 XMQVKRAEEXPSNC-PMACEKPBSA-N 298.426 3.962 30 1 CHEF CN(O)C(=O)/C=C/c1ccc2c(ccc3ccccc32)c1 28089401 YYXIRZNCGWVYCR-YRNVUSSQSA-N 277.323 3.854 30 1 CHEF in-vivo Cc1cccc(C#Cc2cncc(-c3cccs3)c2)n1 28354626 QWDIWISACFHQBZ-UHFFFAOYSA-N 276.364 3.913 30 1 CHEF C=C(C(=O)O)[C@H]1C/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)CC1 238740056 CMJHWCARRCOTJH-YHXAKDQTSA-N 292.375 3.642 30 1 CHEF CC(C)(O)/C=C/c1ccc2c(C[C@H]3OC3(C)C)c[nH]c2c1 238745943 RTTRQKKYMPTVOO-KXPUMZMLSA-N 285.387 3.672 30 1 CHEF C=C1C(=O)O[C@H](CCCC)[C@H]1CCc1ccccc1 299825820 FYBYSEGZAOWQAY-JKSUJKDBSA-N 258.361 3.907 30 1 CHEF COc1ccc(Cl)cc1C#Cc1csc(SC)n1 587920847 OJDVSYVHVBVVBW-UHFFFAOYSA-N 295.816 3.927 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1C(C)=O 587901873 XTKIMEQTTHLWNG-UHFFFAOYSA-N 284.742 3.951 30 1 CHEF Cc1ccc(-c2nc3cnc4ccccc4c3[nH]2)cc1C#N 587188537 PVWPNJFZRGNNGE-UHFFFAOYSA-N 284.322 3.958 30 1 CHEF O=C([C@@H]1O[C@H]1c1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2 5540297 QVCRRWLRMOGIHT-FAVSCLIXSA-N 298.382 3.618 30 1 CHEF CCc1c(C2(O)CCCCC2)[nH]c2ccc(C#N)cc12 12476887 WPIPWLKPIGERCS-UHFFFAOYSA-N 268.360 3.754 30 3 CHEF O=C(CCCCc1ccc(-c2ccccc2)cc1)NO 13910918 QQLOLMJSVXGPGC-UHFFFAOYSA-N 269.344 3.572 30 1 CHEF in-vivo CCCCCCCOc1cccc2c1cnc1ncnn12 103171586 IEIOYEVPLGYLKQ-UHFFFAOYSA-N 284.363 3.627 30 1 CHEF O=C(O)CCc1ccc(C#CC2=CCCCC2)cc1 653721779 WMWBNQBDGYQPEN-UHFFFAOYSA-N 254.329 3.556 30 1 CHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cccc(F)c2[nH]1 587189846 FTYUFERVEBAIQU-JTQLQIEISA-N 281.290 3.714 30 1 CHEF C=CCC(C)(C)c1nc2ccnc(Br)c2[nH]1 587954449 VOAPYYDMYBLZQA-UHFFFAOYSA-N 280.169 3.574 30 1 CHEF Cc1ccc(C(=O)/C=C\c2nc3ccc(Cl)nc3[nH]2)cc1 587966553 IXRHWYIGWZDAPW-CLFYSBASSA-N 297.745 3.816 30 1 CHEF CC(=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1cccc(c1-3)[C@@H]1O[C@H]21 5884535 VBGVMPZDNOKGNZ-MLHJIOFPSA-N 276.291 3.808 30 1 CHEF CC/C=C/C[C@H]1C(=O)C=C[C@@H]1CCCCCC(=O)O 15121509 SZVNKXCDJUBPQO-SVDKCWMDSA-N 264.365 3.749 30 1 CHEF endogenous,in-man Cc1nc2c(o1)/C(=N\c1ccccc1)c1ccccc1C2=O 17948730 MWYYVCOAWMLWKK-HKWRFOASSA-N 288.306 3.697 30 1 CHEF Cc1cccc(Nn2cnc(C)c2-c2cccc(C#N)c2)c1 3641433 SAMGVIHPMABSDN-UHFFFAOYSA-N 288.354 3.914 30 1 CHEF C=C(C)[C@H]1Cc2c(ccc3c(=O)c4ccccc4[nH]c23)O1 2356578788 FRMZBXPPHFLARB-MRXNPFEDSA-N 277.323 3.561 30 1 CHEF O=C(/C=C/CCc1cccnc1)CCc1ccc(F)cc1 71340366 CIBKKZYVUJCOSB-QHHAFSJGSA-N 283.346 3.911 30 1 CHEF O=C1C=C([C@H]2C=CCCC2)C(=O)C=C1[C@H]1C=CCCC1 49807759 KQBSQLOEOXBTKV-KBPBESRZSA-N 268.356 3.704 30 1 CHEF C=CCOc1ccc(NC(=O)C2CCC2)cc1CC=C 84741505 HFMLWJJIWGWOCR-UHFFFAOYSA-N 271.360 3.719 30 1 CHEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(C#N)c1 587900041 JHHHCDMKWIXTOT-UHFFFAOYSA-N 297.741 3.629 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C)c1C#N 587901194 ZTPLQRJFVVFODQ-UHFFFAOYSA-N 281.742 3.929 30 1 CHEF CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(Cl)cc1 1772625548 WKDORXZSFRPHFF-UHFFFAOYSA-N 297.741 3.583 30 1 CHEF CC(C)[C@]1(C)O/C(=N/C2CCCCCCC2)N=C1O 28823990 DPLOKSINCRBJJI-HNNXBMFYSA-N 266.385 3.857 30 1 CHEF C=CCN1CC[C@]2(c3cccc(O)c3)CCCC[C@H]2C1 27632017 WRMAMPJWNPIJJZ-WMZOPIPTSA-N 271.404 3.712 30 1 CHEF C=CCC[C@@H]1[C@H](O)CCC[C@]12CCC[C@H](CCC)N2 2356760672 CUVHEIULKCSXLD-YLFCFFPRSA-N 265.441 3.795 30 1 CHEF N#Cc1cc2c(O)c(-c3ccccc3)c(O)nc2cc1Cl 36185230 APUUFTYSULQNTN-UHFFFAOYSA-N 296.713 3.838 30 1 CHEF N#Cc1c(O)nsc1Nc1cc(Cl)ccc1Cl 34802633 GZMGEIHUBOFDEN-UHFFFAOYSA-N 286.143 3.771 30 1 CHEF CCSc1ncc(/C=N\Nc2ccc(Cl)cc2)n1C 33372295 VXHDIPBISFRJKK-SXGWCWSVSA-N 294.811 3.632 30 1 CHEF C=C1C2=Nc3ccccc3[C@@]23CCN2C[C@H]3C[C@H]1/C2=C\C 238742010 RFJDTFHDUVLZOH-QSZWFHDHSA-N 276.383 3.826 30 1 CHEF CC(C)[C@@H]1CC[C@@H](C)C[C@]12[S@@+](O)CC[S@]2([O])O 621477875 SSWVQRHGWWUIPR-JBBSTSQOSA-O 280.455 3.503 30 1 CHEF Cc1cc(F)c2[nH]c(-c3ccc(C)c(C#N)c3)nc2c1 587187673 IZJKOBSKQFXDRH-UHFFFAOYSA-N 265.291 3.858 30 1 CHEF Cn1c2ccccc2n2c3ncccc3c(=S)c(C#N)c12 5582082 MAWSOZUGGFVOSJ-UHFFFAOYSA-N 290.351 3.580 30 1 CHEF COc1ccc(/C=C/C(=O)c2ccc(Cl)[nH]2)cc1OC 64526532 GCFKRROKVTYEDN-ZZXKWVIFSA-N 291.734 3.581 30 1 CHEF C[C@H]1[C@H](CCO)CC[C@H]2[C@H]1CC[C@]1(C)[C@H](C#N)CC[C@H]21 40712683 CCGCEMOMUDICFZ-MJRVHVRYSA-N 275.436 3.997 30 1 CHEF Cc1ccc(C)c(C(=O)/C=C/C(=O)Nc2ccccc2)c1 95586865 ZASGIOTVQJLXLP-ZHACJKMWSA-N 279.339 3.681 30 1 CHEF N#Cc1c(C2CCCCC2)[nH]c2cc([N+](=O)[O-])ccc12 587647372 XGTXBQDHCSWIBQ-UHFFFAOYSA-N 269.304 3.995 30 1 CHEF N#Cc1ccc2c(C(=O)c3ccc(F)cc3)coc2c1 587278821 VJCBIJBBUUOEMW-UHFFFAOYSA-N 265.243 3.675 30 1 CHEF CC1=C2C[C@H](C)c3cc(Cl)ccc3N2CCC1=O 13813869 CDARSTIBNDQLRM-VIFPVBQESA-N 261.752 3.900 30 1 CHEF CCOC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O 103236160 ZCTUZOZIIPXQAQ-UHFFFAOYSA-N 270.328 3.713 30 1 CHEF COc1ccc(/C=C/C(=O)c2cc(Cl)c[nH]2)cc1 64548458 RSXMGFCXFBZNTA-QPJJXVBHSA-N 261.708 3.573 30 1 CHEF Fc1ccc2c(N/N=C\c3ccccc3F)ccnc2c1 64585799 RSXFLKHGNZKAPI-JMIUGGIZSA-N 283.281 3.959 30 1 CHEF O=C(/C=C/CCc1cccnc1)CCc1ccccc1 71331841 JUPZYSDHVXSBKS-VZUCSPMQSA-N 265.356 3.772 30 1 CHEF CCCCCCCCCCCCCC[C@H]1N[C@H](CO)[C@H]1O 43574593 VJAWFIMGECOXKZ-KURKYZTESA-N 299.499 3.771 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2C[C@H]2N)cc1 587906407 DQYPSRSYFQVHES-IAGOWNOFSA-N 297.785 3.563 30 1 CHEF C=C[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587816038 SOUKKJOBTBCJKU-SDBXPKJASA-N 284.172 3.524 30 1 CHEF C=CCN1CCc2c(Cl)ccc3c2[C@H](CCC3)C1 27715752 LGHVATVCLRKMSX-CYBMUJFWSA-N 261.796 3.804 30 1 CHEF CC(C)[C@@](C)(C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1 103166751 PDJMWCBBXJCKIT-XHDPSFHLSA-N 278.783 3.703 30 1 CHEF C=C1C(=O)O[C@H](c2ccccc2)[C@H]1c1ccccc1 64527997 VLJQNNIXUWORNH-HZPDHXFCSA-N 250.297 3.625 30 1 CHEF CO/N=C(\Cc1ccccc1)c1ccc(Cl)cc1 72103859 ZAPVWQOSNMVAJB-BMRADRMJSA-N 259.736 3.933 30 1 CHEF CCCCCC[C@@H]1CN(c2cccc(C#N)c2)C(=O)O1 49088543 GIGURPRBQAMLFJ-OAHLLOKOSA-N 272.348 3.854 30 1 CHEF CC[C@H](O)CCC/C=C\C#CC#C/C=C\C=C/Cl 145669242 OZVJEURADNVSEB-HTHMZNHCSA-N 262.780 3.799 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C2(N)CC2)c1 587904067 AEOIKGPGZWXTAT-UHFFFAOYSA-N 297.785 3.696 30 1 CHEF C[C@H](C#N)c1c(-c2cccnc2)[nH]c2cccc(F)c12 587636703 DPYNHZCSMRTCAD-SNVBAGLBSA-N 265.291 3.996 30 1 CHEF C#Cc1ccc(F)cc1C#Cc1cc(Cl)ccc1OC 587916574 NLDOMFVKFDPMOD-UHFFFAOYSA-N 284.717 3.869 30 1 CHEF O=C1/C(=C/c2ccccc2)CCc2ccc(Cl)nc21 1862172 GUNRWGBWPKWBSG-JLHYYAGUSA-N 269.731 3.948 30 3 CHEF CCCCCC/C=C/c1c(OC)cc(=O)oc1C 43300228 UROIPPOAVVIBSB-MDZDMXLPSA-N 250.338 3.940 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C2COC2)cc1 587906531 JJZPIZUYTPJBMU-UHFFFAOYSA-N 298.769 3.862 30 1 CHEF N#C[C@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587508651 WTAGAETWSZWYQW-ACJLOTCBSA-N 281.355 3.593 30 1 CHEF Fc1cccc(F)c1C#Cc1ccnc2ccccc12 1857652857 WHKMTVYHWVHVKO-UHFFFAOYSA-N 265.262 3.913 30 1 CHEF COc1ccc(/N=C\c2c[nH]c3ccccc23)cc1 103608059 OBRHTJPHDNBKAO-YVLHZVERSA-N 250.301 3.927 30 1 CHEF CCCCCCC=CCCCC(=O)NCC(C)(C)O 2356321237 ZQNUNPUEOLDMCE-UHFFFAOYSA-N 269.429 3.570 30 1 CHEF Cc1cccc(C#Cc2cncc(-c3ccccc3)c2)n1 28366800 NYCKBHBDURYRAF-UHFFFAOYSA-N 270.335 3.852 30 1 CHEF CC1=C2C[C@H]3CC[C@@H](CCCCO)[C@]2(CC1=O)C3(C)C 85549715 IMRRTMCIGNGCAG-LBTNJELSSA-N 276.420 3.881 30 1 CHEF biogenic,in-vitro Cc1ccccc1[S@@](=O)c1ccc(C#N)cc1Cl 40423863 JGPMXWJFSYEMSX-SFHVURJKSA-N 275.760 3.687 30 1 CHEF C[C@]12CC[C@@H]3C[C@H](CCO)CC[C@@H]3[C@H]1CC[C@@H]2C#N 253791703 TYPZAXRTOQNDAJ-JXMXSTLTSA-N 261.409 3.751 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)CC2 587907041 CKKIKUUEELWAAT-UHFFFAOYSA-N 296.753 3.877 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1OC 587899391 AJXKHBTXLJAJIQ-UHFFFAOYSA-N 297.741 3.629 30 1 CHEF CC1(C)OC(=O)Nc2ccc(-c3coc(C#N)c3)cc21 13491412 IJSGDARRCNDONL-UHFFFAOYSA-N 268.272 3.615 30 1 CHEF C#CCN[C@@H]1CCc2c(NCc3ccc(F)cc3)cccc21 1857555827 CVLPMQUCCMGHGI-LJQANCHMSA-N 294.373 3.648 30 1 CHEF CC=CC=CC#C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@@H]1C=O 2356391053 PIGMDZYQTJVNHP-XWTMOSNGSA-N 254.373 3.930 30 1 CHEF Clc1ccc2c(N/N=C\c3cccnc3)ccnc2c1 33574021 WTCHDUNWZHYYBS-GRSHGNNSSA-N 282.734 3.729 30 1 CHEF CC#CCCCCCCCc1nc2cnc(Cl)[nH]c-2n1 587957017 PGNZEBBNGSGLHC-UHFFFAOYSA-N 290.798 3.864 30 1 CHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(F)cc2[nH]1 587192315 YQFQENGAGIMZEI-SNVBAGLBSA-N 281.290 3.714 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3cccc(O)c3[nH]2)c1 587188546 SNUPMMIVSRIFLS-JTQLQIEISA-N 263.300 3.563 30 1 CHEF C[C@H]1[C@H](CCO)CC[C@@H]2[C@H]1CC[C@]1(C)[C@H](C#N)CC[C@H]21 27320018 CCGCEMOMUDICFZ-NKPHKUNOSA-N 275.436 3.997 30 1 CHEF C=CCCCCCCCCCC=C1C[C@H](CO)OC1=O 2356705145 XOPQVUWGWFRPQD-MRXNPFEDSA-N 280.408 3.918 30 1 CHEF CC(C)[C@@H]1/C(=N/O)C[C@@H](c2ccco2)N[C@H]1c1ccco1 103278698 NDKVMQZWCKPDQP-UVUOCYMHSA-N 288.347 3.751 30 1 CHEF C=CCCCCOc1nc(-c2ccccc2OC)cn1C 103244445 PHASDFXFKWXJSR-UHFFFAOYSA-N 286.375 3.831 30 1 CHEF C#Cc1cccc(Nc2nc(C(=O)O)cc3sccc23)c1 66099344 BTPWIVGLVWDWHZ-UHFFFAOYSA-N 294.335 3.719 30 1 CHEF CCCCCC=CCC#CC#CC=CCOC(C)=O 2356496399 IGNIYJTXYTUVGD-UHFFFAOYSA-N 258.361 3.639 30 1 CHEF N#Cc1ccc(-c2cnc3cnc(-c4ccccc4)cn23)cc1 653748722 OOCFKFIPJASDMT-UHFFFAOYSA-N 296.333 3.935 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](C)O)s1 587920249 BAUINYNKHUSVSK-JTQLQIEISA-N 292.787 3.863 30 1 CHEF CC=CC=CC#C[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C=O 2356391046 PIGMDZYQTJVNHP-BSDSXHPESA-N 254.373 3.930 30 1 CHEF CCCc1cc(-c2cccc(C3CC3)c2)nc(C#N)n1 58512388 BMVCVCAQOQNEAB-UHFFFAOYSA-N 263.344 3.845 30 1 CHEF C=Cc1c(C)n(O)c(C)c(CCCCCCC)c1=O 95584142 JSXMNFGYDHCYLF-UHFFFAOYSA-N 263.381 3.858 30 1 CHEF COc1ccc(Cl)cc1C#Cc1nc(C)cnc1Cl 587910843 VLSMKNWVSNDZLQ-UHFFFAOYSA-N 293.153 3.500 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c1 587188284 PHHYJFOAACRJKE-SNVBAGLBSA-N 291.310 3.555 30 1 CHEF Clc1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587953606 NGVRJEJHVDDTEC-UHFFFAOYSA-N 252.704 3.616 30 1 CHEF Cc1ccc(C)c(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)c1 587959734 TYXHAOSBZPQOPR-UHFFFAOYSA-N 286.338 3.514 30 1 CHEF CC1=C(O)C(C)(C)C(=O)/C(=C(O)/C=C/c2ccccc2)C1=O 103549617 RIVKYPJYACDDOD-OMRPVRGDSA-N 298.338 3.522 30 1 CHEF biogenic,in-vitro CC(=O)C=Cc1c[nH]c2cc(Br)ccc12 2356631683 KXKUHWWKYWQTBG-UHFFFAOYSA-N 264.122 3.533 30 1 CHEF CCCC#CC#CCC/C=C\C=C\C(=O)N(C)CC(C)C 238785620 SATTXDQQSMAXRK-DHEZTBRESA-N 285.431 3.800 30 1 CHEF Cc1c(F)ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c12 587142817 FUPWBODEJSEGJZ-UHFFFAOYSA-N 269.254 3.688 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(C)cc1C 587908001 JWHFTRHCWLJLES-UHFFFAOYSA-N 271.747 3.760 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(O)nc1Cl 587903347 OWGBGRUPZSKGQG-UHFFFAOYSA-N 294.137 3.502 30 1 CHEF CC1=C2OC=C(C(C)C)c3ccc(C)c(c32)C(=O)C1=O 28376112 PBPBTIYMNYNCHL-UHFFFAOYSA-N 268.312 3.519 30 1 CHEF C#CCCCOC(=O)NCCCCCCCC=C 299852407 RJLPXYHRXUHJTI-UHFFFAOYSA-N 251.370 3.653 30 1 CHEF Cc1ccc(F)cc1C(=O)c1coc2cc(C#N)ccc12 587278598 SRYXORFIZSHHDJ-UHFFFAOYSA-N 279.270 3.983 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1C1(O)CC1 587901906 ZMKVXFPSBXJHIU-UHFFFAOYSA-N 298.769 3.730 30 1 CHEF c1cc(C[S+]2CCCC2)sc1C[S+]1CCCC1 5855892 BOBDEWOJIAYMED-UHFFFAOYSA-N 286.531 3.572 30 1 CHEF Cc1c(CC(C)C)c(C#N)cn1-c1ccc(C(=O)O)cc1 200835732 XHSUXZOCMQNMLZ-UHFFFAOYSA-N 282.343 3.554 30 1 CHEF C=C[C@@](C)(O)C[C@@H](C=C(C)CCC=C(C)C)OC(C)=O 2356472019 IOYFHYVFUVDQFC-IAGOWNOFSA-N 280.408 3.938 30 1 CHEF CCc1ccc2c(c1)NC(=O)[C@@]2(C)Cc1ccccc1C#N 61896493 QBKLRFKRCZHTFM-IBGZPJMESA-N 290.366 3.573 30 3 CHEF C=CCC[C@@H]1[C@H](O)CCC[C@]12CCC[C@@H](CCC)N2 2356760670 CUVHEIULKCSXLD-QBPKDAKJSA-N 265.441 3.795 30 1 CHEF C=CCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1 73199189 DEAONKRFJTYYGB-DHZHZOJOSA-N 280.323 3.853 30 1 CHEF CCCCCC[C@@H]1CN(c2ccccc2C#N)C(=O)O1 49088152 FIOIWRFRNXWADP-CQSZACIVSA-N 272.348 3.854 30 1 CHEF C=CCc1ccc(Oc2ccc(C=O)cc2O)cc1 95602884 NULLTEXOKIQKBN-UHFFFAOYSA-N 254.285 3.726 30 1 CHEF Cc1c([C@@](C)(O)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653866643 RPRIQIQXZRSMBO-SNVBAGLBSA-N 297.198 3.655 30 1 CHEF COc1ccccc1-c1[nH]c2cccc(F)c2c1C#N 587634655 APDBABGYFCHMFA-UHFFFAOYSA-N 266.275 3.854 30 1 CHEF C[C@@]1(c2ccc(F)cc2)OC(/C=C/c2ccccn2)=CC1=O 13860 ODHIYKULZKUHKW-BBVFFXRHSA-N 295.313 3.633 30 1 CHEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)C(=O)C4=C(C(=O)[C@H](C)C4)[C@H]13)C2(C)C 2356399459 VYBBQJWRIBGXEQ-BELAVFLYSA-N 298.426 3.965 30 1 CHEF COc1ccc2[nH]c(C)c(/C=C/C(=O)c3cccnc3)c2c1 103239354 ITKCPGHMFPTAQN-SOFGYWHQSA-N 292.338 3.776 30 1 CHEF Cc1ccc(C#CC=CCOC(=O)CC(C)C)s1 2356503268 BMIBNQMBAFMHIM-UHFFFAOYSA-N 262.374 3.554 30 1 CHEF C#CC[C@@](O)(c1ccccc1)c1cc2ccccc2o1 2356759338 GVGZBGUNYJKPNH-GOSISDBHSA-N 262.308 3.692 30 1 CHEF Cc1cccc(C#C[C@@H](C)Nc2cccc(Cl)c2)n1 38147830 XTDONDKOBFBYTO-CYBMUJFWSA-N 270.763 3.896 30 1 CHEF C/C=C/C#CC#C/C=C/C=C/CCCCCOC(C)=O 238735412 ARLXVDMPFFFCRG-VIGTXSPVSA-N 270.372 3.805 30 1 CHEF C=C1CC[C@H](O)[C@@H]2CC[C@@H]3C(C(C)C)=CC[C@@]3(C)C[C@]12O 621430967 WHPIJEIPUPTQGU-BCYZHJNNSA-N 290.447 3.837 30 1 CHEF N#Cc1ccc([C@](O)(C2CCC2)C(F)(F)F)cc1Cl 653914388 SDXQMCKHQYIEIW-GFCCVEGCSA-N 289.684 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c[nH]nc1C1(C)CC1 587910373 XISDKHBZGANXOY-UHFFFAOYSA-N 286.762 3.523 30 1 CHEF N#Cc1c(-c2cc(Cl)ccn2)[nH]c2cccc(F)c12 587632465 CRHGBPHDVGXZHF-UHFFFAOYSA-N 271.682 3.894 30 1 CHEF C=CCc1cccc2nc([C@@H]3COc4ccccc4O3)[nH]c12 586918896 TYTYBGVMHOJSDI-INIZCTEOSA-N 292.338 3.804 30 1 CHEF CC(C)C[C@H](O)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586900624 HZPPOQDLGYZVSP-LBPRGKRZSA-N 297.280 3.533 30 1 CHEF CCCCCCCCOc1cc(C(=O)NO)ccc1OC 1857749012 NMUHBBFIRJDIKQ-UHFFFAOYSA-N 295.379 3.554 30 1 CHEF N#Cc1ccc(-c2ccoc2C2=CN3CCC2CC3)cc1 13766655 ZSEXCDQYDWJYHN-UHFFFAOYSA-N 276.339 3.885 30 1 CHEF C[C@H](c1ccc(O)cc1)[C@@H](C#N)c1ccc(O)cc1 13674162 NGADMKRMBVYAPF-BDJLRTHQSA-N 253.301 3.509 30 1 CHEF Cc1ccc(C(=O)O/N=C2/CCCc3ccccc32)cc1 8672486 RYVQMPQKETVJOU-ZPHPHTNESA-N 279.339 3.892 30 1 CHEF CCCCCc1ccc(C=C2C(=O)C=CC2=O)cc1 49761763 KMSMQHSTQWJZEJ-UHFFFAOYSA-N 254.329 3.511 30 1 CHEF Cc1cnc(Nc2ccc(C#N)cc2)nc1OC1CCCC1 82157365 IFJGRDGNGZULEZ-UHFFFAOYSA-N 294.358 3.722 30 1 CHEF CC1=CC(=O)c2c(O/C=C\C(C)C)cccc2C1=O 238789809 DDAFEEKLRGOMJG-FPLPWBNLSA-N 256.301 3.560 30 1 CHEF C=Cc1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1 586879986 ARINJZXQXAWOKY-UHFFFAOYSA-N 280.718 3.793 30 1 CHEF O=C1C=CC(=CNn2c3ccccc3c3ccccc32)C=C1 13122183 ZELIKKIQESNLJE-UHFFFAOYSA-N 286.334 3.917 30 3 CHEF N#Cc1c(-n2cccc2CN=O)sc2c1CCCC2 169693860 YWYLEMDPVZMEIE-UHFFFAOYSA-N 271.345 3.556 30 1 CHEF N#Cc1ccc(CC[C@@H]2CCc3ccccc3N2)cc1 1857564315 MMUFUQSJMLNYFX-QGZVFWFLSA-N 262.356 3.918 30 1 CHEF CC(=O)N(O)c1ccc(-c2nc3ccccc3s2)cc1 1654918 PCSKRYKXMOEAFH-UHFFFAOYSA-N 284.340 3.705 30 1 CHEF COc1cccc(OC)c1C(=O)C=Cc1ccc(F)cc1 2356603331 GTKUWWYIQCDBNC-UHFFFAOYSA-N 286.302 3.739 30 1 CHEF Fc1ccc(-c2csc(N/N=C\c3cccnc3)n2)cc1 31904340 LIOAIXMNMXPOHI-NVMNQCDNSA-N 298.346 3.790 30 1 CHEF N#Cc1ccc(-c2ccc(C3(C(F)(F)F)CC3)nc2)nc1 96929169 GZTSYLZKFQWOSW-UHFFFAOYSA-N 289.260 3.609 30 1 CHEF N=C(CS)NCCCCC12CC3CC(CC(C3)C1)C2 169330054 JHXNNSLDUBDXAZ-UHFFFAOYSA-N 280.481 3.870 30 1 CHEF Cc1ccc2oc(/C(Cc3ccc(F)cc3)=N/O)nc2c1 1857756843 NCGJNSAWMBTTKV-XMHGGMMESA-N 284.290 3.696 30 1 CHEF C=CCc1ccc(OCCCC(C)(C)C(=O)O)c(OC)c1 72119874 NDTUOCYUAMWQHS-UHFFFAOYSA-N 292.375 3.694 30 1 CHEF Cc1cc(F)cc(C(=O)c2coc3cc(C#N)ccc23)c1 587278956 XXPQWZADOGYSHZ-UHFFFAOYSA-N 279.270 3.983 30 1 CHEF C[C@H](Oc1ccc(F)c(F)c1)c1nc2ccc(C#N)cc2[nH]1 587149518 HWJZBFUFFDXGKO-VIFPVBQESA-N 299.280 3.853 30 1 CHEF CC(C)=CCCN=C(NCC=C(C)C)NCC=C(C)C 2356723987 YPDANSJNZDSECQ-UHFFFAOYSA-N 277.456 3.810 30 1 CHEF CC1(C)CC(=O)C=C(c2cccc(Cl)c2O)C1 36389297 VTLJCGDYXNCFQG-UHFFFAOYSA-N 250.725 3.818 30 3 CHEF CC#CCCCCCCCc1nc2cccc(C(N)=O)c2[nH]1 587956968 OEIXGZRRNNQIOS-UHFFFAOYSA-N 297.402 3.568 30 1 CHEF CN(C)C[C@@]1(C)CC/C(=C\c2ccc(Cl)cc2)C1=O 6442093 WYWOFWJGERPWRN-QSOAKEGCSA-N 277.795 3.654 30 1 CHEF Cn1c(C#N)ccc1-c1ccc(/C(=N\O)C(C)(C)C)cc1 58534294 BNYATMGZJPIGMW-KNTRCKAVSA-N 281.359 3.788 30 1 CHEF O=C1C=C(c2ccc3oc4ccccc4c3c2)C(=O)C=C1O 66075621 KFSDZYXILPDETC-UHFFFAOYSA-N 290.274 3.563 30 1 CHEF CCCCCCCCC[C@H](OC(C)=O)[C@H](C)NC(C)=O 2356768598 TUQIUNWHHVJPHY-BBRMVZONSA-N 285.428 3.583 30 1 CHEF O=C[C@@H]1c2ccccc2N2C=Cc3c([nH]c4ccccc34)[C@@H]12 82047408 RSTIPJLMSSDIGB-DNVCBOLYSA-N 286.334 3.996 30 1 CHEF COc1cc(O)c(C(=O)/C=C/c2ccccc2C)c(OC)c1 45255660 WZTNDIFKUHRYGX-CMDGGOBGSA-N 298.338 3.614 30 1 CHEF COc1ccc(/C=C/C=C/C(=O)c2ccccc2O)cc1 95587039 DPPZMBMQSSNDFR-JHMJBTLWSA-N 280.323 3.853 30 1 CHEF C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@]3(C)[C@@H](O)CC[C@@H]3[C@@H]12 253809417 YSGQGNQWBLYHPE-PLANEFMOSA-N 288.431 3.735 30 1 CHEF C=C1C(=O)O[C@H](CCCCCCCC)[C@@H]1CCCO 1772597007 YDZWJVRMMJVPDR-HUUCEWRRSA-N 268.397 3.607 30 1 CHEF COc1ccc(OC)c(/C=C/C(=O)c2cc(Cl)c[nH]2)c1 64549379 UNSSYGUTGJYVSE-HWKANZROSA-N 291.734 3.581 30 1 CHEF COc1ccc(-c2ccc(/C(C)=N/O)c(O)c2Cl)cc1 40935962 RGNYSQFHHVIJBS-RQZCQDPDSA-N 291.734 3.919 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H](C)N)c1 587904100 BNWDWIREYZKOBK-GFCCVEGCSA-N 285.774 3.768 30 1 CHEF CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CNc1ccc(N)cc1 2356374036 MIMWRPTUCQUBNS-WMLDXEAASA-N 270.376 3.590 30 1 CHEF CC(=O)C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C 2356380913 VFISUJDCZMSIKT-DLBZAZTESA-N 274.404 3.987 30 1 CHEF C=C1C(=O)S[C@H](CCCCCCCC)[C@H]1C(=O)O 44419235 WATDBAYBAVNYMT-NEPJUHHUSA-N 270.394 3.636 30 1 CHEF C=C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587816198 VEDIORSSSWFVLO-SDBXPKJASA-N 284.172 3.524 30 1 CHEF CCN1CCC(=O)/C(=C/c2ccc(OC3CCCC3)cc2)C1 1857562383 ROYXMWFWGKJQOM-DTQAZKPQSA-N 299.414 3.686 30 1 CHEF N#Cc1ccccc1/C=C/c1cc(=O)c2ccccc2[nH]1 1857597204 PYGNJEVXPITZIB-MDZDMXLPSA-N 272.307 3.570 30 1 CHEF C=C(C)C(=O)/C=C/c1ccc(Br)cc1 8682284 GSIOQULARCMYLN-VMPITWQZSA-N 251.123 3.608 30 1 CHEF C=CCCC=CC#CC#CCCCCCCC(=O)O 2356863191 UPWFVAOANYMTSI-UHFFFAOYSA-N 258.361 3.941 30 1 CHEF COc1cc(OC)c2c(c1)O/C(=C\c1ccc(C)cc1)C2=O 36520044 OVXLRKBASCJOFX-PXNMLYILSA-N 296.322 3.628 30 1 CHEF Cc1cccc(C#C[C@@H](C)Oc2cccc(Cl)c2)n1 36374688 PXQNDVACVVEHMQ-CYBMUJFWSA-N 271.747 3.862 30 1 CHEF CCCCCC[S@@](=O)C1=CC(=O)c2ccccc2C1 95589103 TYZJGTWFJNODRH-IBGZPJMESA-N 276.401 3.638 30 1 CHEF FC(F)(F)c1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587952856 ATCKNMZPXZWXNQ-UHFFFAOYSA-N 286.256 3.982 30 1 CHEF COc1ccc(Cl)cc1C#CC1=CC[C@@H](C(=O)O)CC1 587912690 VSKSAQOKYIFGJB-GFCCVEGCSA-N 290.746 3.511 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(OC)c1C#N 587900978 WWPCHEDVWYHNDS-UHFFFAOYSA-N 297.741 3.629 30 1 CHEF C[C@@H](S)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530229 BNJLUDIVOVWSEV-HWPZZCPQSA-N 276.401 3.608 30 1 CHEF O=C(CCCCCCC(=O)c1ccc2ccccc2c1)NO 13474409 YCVDCFVYXFFOOM-UHFFFAOYSA-N 299.370 3.869 30 1 CHEF CC#Cc1ccc(C(=O)[C@H](CCC)N2CCCC2)cc1 13682109 FCINLQHPPAWABH-KRWDZBQOSA-N 269.388 3.505 30 1 CHEF C[C@H]1C[C@@H](N=O)c2ccc(-c3ccc(C#N)n3C)cc21 169722299 GFXPXTYNQPOOCR-ZUZCIYMTSA-N 265.316 3.878 30 1 CHEF C=C(C)C1=CCC[C@]2(C1)N=C(OC)[C@@H](C(C)C)N=C2OC 6009979 ZIGOLVUMLHFELM-RHSMWYFYSA-N 290.407 3.540 30 1 CHEF C/C1=C\CC(C)(C)[C@@H](C#N)CC(=O)[C@H](C)[C@H](N(C)C)CC1 64521331 VFHGQHORACDSJR-BFLXNZELSA-N 290.451 3.808 30 1 CHEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC(=O)C2 2356579705 IDJFRILACFPHRV-DFBDCSAJSA-N 272.388 3.697 30 1 CHEF CCCCC=CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2356834978 GZYMTRHDILKNLG-UHFFFAOYSA-N 292.295 3.647 30 1 CHEF C#C[C@]1(O)C[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C1 254224474 PWVICUJDTDASAC-ACDBMABISA-N 291.394 3.559 30 1 CHEF Cc1cc2[nH]c(-c3cccc([C@H](C)C#N)c3)nc2c(C)n1 587186996 BYYLRHHIRYRVOL-SNVBAGLBSA-N 276.343 3.869 30 1 CHEF C#Cc1cccc(-c2nc3ccc(Br)cc3[nH]2)c1 586880373 ORBKYORWRKBHEV-UHFFFAOYSA-N 297.155 3.974 30 1 CHEF c1ccc([C@@H](/N=C2/CCCCCN2)c2ccco2)cc1 169150234 AVHRCZQGQBXNQT-QGZVFWFLSA-N 268.360 3.931 30 1 CHEF C=C1CCC[C@@]2(C)[C@@H]3C[C@H]4[C@@H]5C(=O)[C@@]3(CC[C@H]12)C(=O)[C@@]45C 101082776 CXXFJAISFVBETD-JGUIPTKKSA-N 284.399 3.553 30 1 CHEF COc1ccc(/C=C/C(=O)c2cccc(N)c2)c(Cl)c1 103172456 YGTRQJOGGGCHAJ-SOFGYWHQSA-N 287.746 3.827 30 1 CHEF CSC1=C(c2ccc(O)cc2)C(=O)c2ccc(O)cc21 28475393 OVFXCANAVHBWGG-UHFFFAOYSA-N 284.336 3.525 30 1 CHEF C=CCN1COc2c(ccc3c2c2ccccc2n3C)C1 49807621 XPZODGAIRKBTGR-UHFFFAOYSA-N 278.355 3.669 30 1 CHEF O=C(CCCc1ccc(-c2ccccc2)cc1)OC[C@@H]1CO1 84614941 VYMCTNRLTPNOHK-SFHVURJKSA-N 296.366 3.618 30 1 CHEF Cc1cc(=NN=Cc2ccc(F)cc2)c2cccc(C)c2[nH]1 253782906 UXSYEGUNPVPZFS-UHFFFAOYSA-N 293.345 3.859 30 1 CHEF C[C@H](CCC#N)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587508371 VCKVWGBVJGPTQV-PXAZEXFGSA-N 283.371 3.839 30 1 CHEF CC(C)[C@H](C#N)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587507865 UIOVTNLZXHQENO-DOTOQJQBSA-N 283.371 3.695 30 1 CHEF Cc1c(Cl)ccc2nc(-c3ccc(O)c(C#N)c3)[nH]c12 587188743 UGKZFNZLMKHKQD-UHFFFAOYSA-N 283.718 3.769 30 1 CHEF C=CCC(C)(C)c1nc2c(F)cnc(Cl)c2[nH]1 587954199 IAQSORXHWBBXOE-UHFFFAOYSA-N 253.708 3.604 30 1 CHEF Cc1nc(C#Cc2cccc(C(F)(F)F)c2)cs1 13680884 FFBFCGDHUGTWJZ-UHFFFAOYSA-N 267.275 3.870 30 1 CHEF CCC(/C=C(\COC(C)=O)C(=O)c1ccccc1)CC 103275440 NUYVVUZUSRZSNB-LFIBNONCSA-N 274.360 3.795 30 1 CHEF Cn1c(C#N)ccc1-c1ccc(C(=O)c2cccs2)cc1 58534507 KLKMLAMOUPGBFU-UHFFFAOYSA-N 292.363 3.856 30 1 CHEF CCC[C@]12CCC(=O)C(CC)=C1c1ccc3n[nH]nc3c1C2 34051733 FYSNGJQYQMVVDQ-GOSISDBHSA-N 295.386 3.827 30 1 CHEF C=CCc1cccc2[nH]c(-c3cc([N+](=O)[O-])c(C)o3)nc12 587268943 OFMXBUCCMCBYOE-UHFFFAOYSA-N 283.287 3.768 30 1 CHEF COc1cccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c12 587189534 DDDSRWGKFJSKAV-NSHDSACASA-N 293.326 3.583 30 1 CHEF C#Cc1c(F)cccc1C#Cc1cc(Cl)ccc1OC 587914894 IOGLEJBQZAIFPT-UHFFFAOYSA-N 284.717 3.869 30 1 CHEF CC(C)(C)/[N+]([O-])=C/c1cc2ccccc2nc1Cl 1857584302 NJTKTTQNGJGQFY-MFOYZWKCSA-N 262.740 3.616 30 1 CHEF CC(=O)C(C)=C[C@@H](C)c1ccc(C)cc1C=CCO 2356348892 KBNFZWZUTDOSFR-CQSZACIVSA-N 258.361 3.639 30 1 CHEF C[C@@H]1[C@@H](/N=C/c2ccc(O)cc2)C[C@H]2C[C@@H]1C2(C)C 95582361 RDCBUFYMRDVVII-MRHFBNCGSA-N 257.377 3.882 30 1 CHEF C/C=C(/C)C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875182 OSPQJFNLPVOFSP-JYOAFUTRSA-N 296.197 3.622 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(F)c1F 587915066 JUBLZYLQXJGIOZ-UHFFFAOYSA-N 294.684 3.732 30 1 CHEF C=C1CC[C@@H](OC(C)=O)[C@]2(C)Cc3occ(C)c3C[C@H]12 15221633 RVODLNSWAHTRAO-DJIMGWMZSA-N 274.360 3.591 30 1 CHEF endogenous,in-man C(#C[C@H]1C[C@H]1c1c[nH]cn1)CCCCc1ccccc1 13795305 FIPDHFMNUIGIFM-DLBZAZTESA-N 264.372 3.930 30 1 CHEF Cc1c(Cl)ccc2nc(-c3cnc(C#N)s3)[nH]c12 587020723 FEWAOYWLOPMFLN-UHFFFAOYSA-N 274.736 3.520 30 1 CHEF C=C[C@]1(C)CC2=C(O)C(=O)C3=C(CCCC3(C)C)C2=CC1=O 1857557622 KQPLUKSSTZDQCK-LJQANCHMSA-N 298.382 3.979 30 1 CHEF C=CCNC(=O)N(O)[C@H](C)c1cc2ccccc2s1 3893868 WOKWXTYCGSIEJW-SNVBAGLBSA-N 276.361 3.549 30 1 CHEF N#Cc1ccc(SCc2ccc(F)cc2)cc1C#N 95560228 AFDHBPNJHIYBKV-UHFFFAOYSA-N 268.316 3.861 30 1 CHEF N#Cc1cccc([C@@H](C#N)c2ccc(Cl)cc2Cl)n1 95873003 LWEYYSIYFYMGLJ-LBPRGKRZSA-N 288.137 3.916 30 1 CHEF C=C(C)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817426 BYZSKVKKPLGOKL-AMIZOPFISA-N 284.172 3.740 30 1 CHEF C/C=C/C=C/C(=O)c1coc2cc([N+](=O)[O-])ccc12 587279999 XSPDCDJQAFXLSH-MQQKCMAXSA-N 257.245 3.656 30 1 CHEF C=CCc1ccc(O[C@@H](C)[C@H](O)c2ccc(OC)cc2)cc1 2356519028 KPWABUXCSVLBQY-LIRRHRJNSA-N 298.382 3.925 30 1 CHEF Oc1c(Br)cccc1/C=N/Nc1ccccc1 299827629 PSERJGQRAGPAAQ-OQLLNIDSSA-N 291.148 3.601 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](C)N 587901835 VZFWGZINJVKPJA-GFCCVEGCSA-N 285.774 3.768 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(CC#N)s1 587920946 PWKDOXQGGHFIRZ-UHFFFAOYSA-N 287.771 3.876 30 1 CHEF Cc1ccc(-c2nc3cc(F)c(F)c(F)c3[nH]2)cc1C#N 587187218 FHOKAMNMUMYJEY-UHFFFAOYSA-N 287.244 3.827 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc([C@H]2C[C@@H]2N)c1 587905149 MXWJMAPLTKEXAV-SJORKVTESA-N 297.785 3.563 30 1 CHEF C[C@]12CC[C@@H]3[C@H](C=CC4=C(O)C(=O)C=C[C@]43C)[C@H]1CCC2=O 299805819 NMSKTPUZMBOAGF-NXCNREAQSA-N 298.382 3.525 30 1 CHEF CC1(C)Cc2c(nc3cccc4c3c2CC4)[C@@H](C=O)C1 587214737 XQKZGJXYELQBSD-GFCCVEGCSA-N 265.356 3.588 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(O)c1 587909536 UHFSKFCMJSROFG-UHFFFAOYSA-N 294.137 3.502 30 1 CHEF C=CCC(C)(C)c1nc2cc(Br)c(C)nc2[nH]1 587954116 DBEAXUHIBHCLRE-UHFFFAOYSA-N 294.196 3.883 30 1 CHEF COc1ccc(C=CC(=O)c2cccc(Cl)c2O)cc1 2356390945 GXTLVZFVBHRTIZ-UHFFFAOYSA-N 288.730 3.950 30 1 CHEF CCCCCCC[C@@H](O)CCC=CCCC(=O)O 2356490572 OBTDSLLETJSWAH-CQSZACIVSA-N 256.386 3.909 30 1 CHEF CCCCCCC[C@H]1CC(=O)C(=C(O)CCC)C(=O)O1 2356447233 NMUUGTHQUOHBBV-LBPRGKRZSA-N 282.380 3.844 30 1 CHEF COc1cccc2c(N/N=C\c3ccccc3F)ccnc12 64622120 SQLPIVVTWFDREX-JAIQZWGSSA-N 295.317 3.829 30 1 CHEF COc1ccc(Cl)cc1C#CCc1ccc(F)cc1C#N 587916980 VHHJHXAXKOBFBN-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF CC#CCCC[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587488038 HSCIPOXSCPNUKE-ZDUSSCGKSA-N 286.371 3.872 30 1 CHEF CC1(C)C(=O)CC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@@H]12 2356611389 VGYAJEXWVMZZIR-JKIFEVAISA-N 260.377 3.697 30 1 CHEF Cc1c(O)cc2c3c(ccc2c1C)C=C(C(C)C)C(=O)C3=O 6520404 OVYJWDSHGYTZSE-UHFFFAOYSA-N 294.350 3.967 30 1 CHEF biogenic,in-vitro N#Cc1ccc2c(=O)n(-c3ccc(Cl)cc3)sc2c1 72141264 JAUJLKNVXIJIJK-UHFFFAOYSA-N 286.743 3.577 30 1 CHEF C=CCN1C(=O)c2n[nH]c(C(C)C)c2[C@@H]1c1ccc(C)cc1 199728900 MVGRVGDRZDIDJC-KRWDZBQOSA-N 295.386 3.573 30 3 CHEF CO/N=C(\c1ccon1)c1ccccc1Oc1ccccc1 98083814 ZGQXXWDICOMABG-ZPHPHTNESA-N 294.310 3.866 30 1 CHEF C[C@H]1CCO[C@H](c2nc3cc(C#N)cc(Cl)c3[nH]2)C1 586917292 PCKABZPYZXRPGP-UFBFGSQYSA-N 275.739 3.576 30 1 CHEF CCOC(=O)C(=Cc1ccccc1)C(=O)c1ccccc1 1857623372 BHKXLHNAIARBLO-UHFFFAOYSA-N 280.323 3.516 30 1 CHEF N#CCCCCCCOc1ccc2[nH]cc(CCN)c2c1 205533650 HLQQLGSLLNXEFN-UHFFFAOYSA-N 285.391 3.522 30 1 CHEF O=c1c(/C=N/c2ccc(Cl)cc2O)coc2ccccc12 1772602713 VKECLISEUOPIOD-QGMBQPNBSA-N 299.713 3.903 30 1 CHEF CC1(C)O[C@@H]1Cc1c(O)cc(O)cc1CCc1ccccc1 15169577 DJMZTHPYKNMBDS-GOSISDBHSA-N 298.382 3.603 30 1 CHEF C=CCc1cc(OC)c2c(c1)[C@@H](O)C[C@@H](c1ccccc1)O2 1627649 ORUKTCUIKZCRKO-IRXDYDNUSA-N 296.366 3.981 30 1 CHEF N#Cc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1 26671345 MEFHMLXHQQALTE-RBUKOAKNSA-N 274.367 3.841 30 1 CHEF CCC(=O)C(C)=C[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC 2356692020 FYSHMUOWDDFTQM-ATVPRXPUSA-N 254.414 3.981 30 1 CHEF Clc1cccc(/C=N\N=c2/cc[nH]c3ccccc23)c1 64251969 AHTBHFHBLSJBPS-ODLFYWEKSA-N 281.746 3.756 30 1 CHEF Cc1cc2[nH]c(C#Cc3ccc(Cl)cc3C)nc2c(C)n1 587066471 BYSNNVCPVBAQLD-UHFFFAOYSA-N 295.773 3.936 30 1 CHEF CC/C=C/C[C@H]1C(=O)C=C[C@H]1CCCCCC(=O)O 15121511 SZVNKXCDJUBPQO-KBUVRSHFSA-N 264.365 3.749 30 1 CHEF endogenous,in-man C=C(C)[C@@H]1C[C@@H](OC(C)C)C(C)=CCCC2=C[C@@H]1OC2=O 1857597679 YARAFBJSHLYXTK-BBWFWOEESA-N 290.403 3.954 30 1 CHEF CC1(C)CC(=O)C=C(/N=C\C2=C(O)CC(C)(C)CC2=O)C1 102714944 NSQUHDBSXBBLNC-ZDLGFXPLSA-N 289.375 3.531 30 1 CHEF N#Cc1cc(Cl)ccc1O[C@H](CCN)c1ccccc1 71294743 BGXQGNICDPIKQK-MRXNPFEDSA-N 286.762 3.681 30 1 CHEF CCCCCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O 238776268 TUQIUNWHHVJPHY-CJNGLKHVSA-N 285.428 3.583 30 1 CHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccccc2[nH]1 587192377 ZVCNHWHOHIVYRP-NSHDSACASA-N 263.300 3.575 30 1 CHEF C#Cc1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587915625 QTJDZNWPDPAMIE-UHFFFAOYSA-N 284.717 3.869 30 1 CHEF N#Cc1cc(O)cc2cc(-c3ccc(O)c(F)c3)oc12 28367107 AFCXUMJPOGOVIU-UHFFFAOYSA-N 269.231 3.522 30 1 CHEF CC(C)N[C]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 2356839074 MFWNXZQMGBZMQG-UHFFFAOYSA-N 283.395 3.633 30 1 CHEF COC(=O)C1=C(c2ccccc2)c2ccc(Cl)cc2C1=O 36190418 VFAQMNVBAYGYRF-UHFFFAOYSA-N 298.725 3.511 30 1 CHEF CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)/C=C/C1=O 72175910 DKDFGCPSHOZKHJ-JIXSRCLSSA-N 296.407 3.583 30 1 CHEF C=CCO/N=C/COc1ccc(Cc2ccccc2)cc1 103288524 PZPUNRPKNAMFOI-XDHOZWIPSA-N 281.355 3.845 30 1 CHEF CO[C@H]1C=CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O1 33815014 QUASWCNNVKNKNH-MOPGFXCFSA-N 294.350 3.697 30 1 CHEF CCCCC(=O)/C=C(O)\C=C\c1ccc(O)c(OC)c1 238788351 AHGBVROITISPQP-SIGMCMEVSA-N 276.332 3.615 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccnc(F)c1Cl 587917467 KAHQPRMLCHQQHY-UHFFFAOYSA-N 296.128 3.936 30 1 CHEF Cc1cc(Cl)cc2c(C#N)c([C@@H]3CCOC3)[nH]c12 587624875 VYQDDCPYHBQBJA-SECBINFHSA-N 260.724 3.505 30 1 CHEF N#Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587503018 GZXOGVNBJODDHK-QGZVFWFLSA-N 293.322 3.737 30 1 CHEF O=c1c(/C=N/c2cc(Cl)ccc2O)coc2ccccc12 1772626687 TTZSPFVFIIQZDP-QGMBQPNBSA-N 299.713 3.903 30 1 CHEF C/C(=N\O)c1cc(-c2ccc(O)c(Cl)c2)ccc1O 299860375 GOCXFKLYXVKGIP-LZYBPNLTSA-N 277.707 3.616 30 1 CHEF CCC[C@@H](C)[C@@]1(CC#N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426731 FKROAIMWDRUPSN-YRILPIOLSA-N 299.370 3.531 30 1 CHEF O=C(/C=C/c1ccc(/N=N/c2ccccc2)cc1)NO 584905532 FBLBOLZQIKQUIK-USZUYCLASA-N 267.288 3.621 30 1 CHEF in-vitro CCCCCCCCOCN1C=CN(C)C1=CN=O 1857535901 VPOGYXOJCCWVRS-UHFFFAOYSA-N 267.373 3.605 30 1 CHEF Fc1cccc(F)c1C#Cc1nccc2ccccc12 1857767335 KXNVDYPPHUVVLA-UHFFFAOYSA-N 265.262 3.913 30 1 CHEF C=C(C)c1cc2cc(C(C)=O)c(OC)c(OC)c2o1 13306476 LNAUVRRKJPTXHS-UHFFFAOYSA-N 260.289 3.686 30 1 CHEF [N-]=[N+]=Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2 13651890 YRCZCTTYQASZDW-UHFFFAOYSA-N 295.277 3.557 30 1 CHEF CC1=CC(=O)c2ccc3c4ccccc4n(C)c3c2C1=O 1634940 LJBVBDSXOIBVLB-UHFFFAOYSA-N 275.307 3.657 30 1 CHEF Cc1nc2c(/C=C/c3ccccc3)cccn2c1CC#N 29409075 ZZCYEGDROJIAQV-MDZDMXLPSA-N 273.339 3.879 30 1 CHEF C=CCO[C@H](CN1[CH]NC=C1)c1ccc(Cl)cc1Cl 2356868736 YJVJQTDSELKSLV-CQSZACIVSA-N 298.193 3.733 30 1 CHEF CC[C@H](C)n1cc(C#Cc2cc(Cl)ccc2OC)cn1 587909555 UKKAEPJBPOWURF-LBPRGKRZSA-N 288.778 3.916 30 1 CHEF CNc1cc(Cl)ccc1-c1nc2ccc(C#N)cc2[nH]1 587066549 MSJWMWUMBSRMBZ-UHFFFAOYSA-N 282.734 3.797 30 1 CHEF COc1cccc2[nH]c(C)c(/C=C/C(=O)c3ccncc3)c12 1772571110 AGTOIGWBMVIJEC-VOTSOKGWSA-N 292.338 3.776 30 1 CHEF CCCC#CC#CCC/C=C/C=C\C(=O)N(C)CC(C)C 13358893 SATTXDQQSMAXRK-MSBKQZQESA-N 285.431 3.800 30 1 CHEF CCN(CC)CCC(=O)/C=C/c1ccc(Cl)cc1 27321349 XBZFHXMNWJKGTK-JXMROGBWSA-N 265.784 3.654 30 1 CHEF C=C1C(=O)O[C@H](c2ccc(OC)cc2)[C@H]1c1ccccc1 64513742 HAKZERWMAFBCBV-IAGOWNOFSA-N 280.323 3.633 30 1 CHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cncc(Cl)c2[nH]1 587191061 NEUVVCQBUKDKSI-SECBINFHSA-N 298.733 3.623 30 1 CHEF Cc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)cc1 587638749 UXZGNUHEFWSZPK-UHFFFAOYSA-N 276.295 3.713 30 1 CHEF C=C[C@@H](OC(=O)C(C)C)c1ccc(OC(=O)C(C)C)cc1 5715387 AXABLKVJKXKCGT-OAHLLOKOSA-N 290.359 3.674 30 1 CHEF CO[C@]1(C)CC[C@@H]2O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(C)C 13298529 YJNLRCNFLREHBK-GADBESIXSA-N 252.398 3.785 30 1 CHEF C=C1CCC=C(COC(C)=O)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)CC 2356331229 GWGZWWJGPJAMCO-NUJGCVRESA-N 290.403 3.838 30 1 CHEF C=C1[C@H]2CC(=O)c3[nH]c4ccccc4c3[C@H]1N(C)CC2=CC 2356675130 IIVNFAVESMLIIL-KUHUBIRLSA-N 292.382 3.860 30 1 CHEF C[C@H](S)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530239 BNJLUDIVOVWSEV-QFYYESIMSA-N 276.401 3.608 30 1 CHEF C[C@H](CCC#N)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587508375 VCKVWGBVJGPTQV-SJKOYZFVSA-N 283.371 3.839 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccnc2cc[nH]c12 587911774 QTJPEWOGFLPUGG-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF C#Cc1ccccc1-c1cc2c3c(cccc3n1)CC2 587214764 YNIQPOJNGNOPNP-UHFFFAOYSA-N 255.320 3.982 30 1 CHEF Cc1cc(C)c2nc(C=NOCc3ccccc3)[nH]c2c1 587191330 YLOPDAQAKZRHQG-UHFFFAOYSA-N 279.343 3.730 30 1 CHEF CC1=CC(=O)c2[nH]c3cc4c(cc3c2C1=O)C=CC(C)(C)O4 14684048 NFGNDUGWFOACRQ-UHFFFAOYSA-N 293.322 3.677 30 1 CHEF CCCCCCOc1c(C(=O)NO)ccc2ccccc12 169328696 DTTZKHNNVSOOKI-UHFFFAOYSA-N 287.359 3.918 30 1 CHEF C=CCOc1c(CC)c(C)c(C#N)c2nc3ccccc3n12 621431667 UTOJQWWQPNLQST-UHFFFAOYSA-N 291.354 3.795 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1C=O 587900540 ONSCQCVMWYNXIV-UHFFFAOYSA-N 284.742 3.869 30 1 CHEF CCCN(CCC)[C@H]1CCC2=C(CCC/C2=N\O)C1 13527257 OKGHBHDLSXHOSY-VUAZUDAXSA-N 264.413 3.972 30 1 CHEF CC[C@H](CC/C=C/C#Cc1cccs1)OC(C)=O 14766105 JVNICYWESRURJC-ISZGNANSSA-N 262.374 3.778 30 1 CHEF C=CC(C)(C)Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1 14968297 JGCAPFPVSHXPRA-UHFFFAOYSA-N 296.292 3.923 30 1 CHEF O=C1C2=C(O[C@H](c3ccc(F)cc3)C2)C(=O)c2ccccc21 169326675 RJMIACHPSPLALB-HNNXBMFYSA-N 294.281 3.620 30 1 CHEF C#C[C@@H](C(=O)N[C@@H](C)c1ccc(Cl)cc1)C(C)(C)C 103179698 QDWHKLNMRVHFAO-FZMZJTMJSA-N 277.795 3.813 30 1 CHEF C=C(C)[C@H](CCC(C)=O)C[C@H]1O[C@@]1(C)CC=CC(C)=O 2356795794 MLJVGWGTAHISFU-ZACQAIPSSA-N 278.392 3.631 30 1 CHEF C=CCn1c(C)cs/c1=N\N=C\C=C\c1ccccc1 221679676 BFXMDIDOTSODGG-AJPITXKHSA-N 283.400 3.644 30 1 CHEF C#CCOc1ccc2c(c1)Sc1cc([N+](=O)[O-])ccc1N2 84654589 HJDIBMWHKVHZAP-UHFFFAOYSA-N 298.323 3.815 30 1 CHEF Cc1ccc2c(=NN=Cc3cccc(F)c3)cc(C)[nH]c2c1 299811308 IBKYPQFKRWCZBR-UHFFFAOYSA-N 293.345 3.859 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)c1 587187187 DKVARAUPQWZMLG-SNVBAGLBSA-N 292.298 3.765 30 1 CHEF C[C@@H](c1ccc(N(C)C)cc1)c1nc2ccc(C#N)cc2[nH]1 587195046 FLPRAMOEAOBSGS-LBPRGKRZSA-N 290.370 3.652 30 1 CHEF C=CCc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12 13583689 QLPFLKGQSIEHAE-UHFFFAOYSA-N 285.274 3.774 30 1 CHEF C=C1CCC[C@H](C)C(=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1CC2(C)C 14445422 DTCQYLMDRIDPGV-ZGMNHVEMSA-N 278.392 3.526 30 1 CHEF C=CCN1CCc2c(Cl)ccc3c2[C@@H](CCC3)C1 27715759 LGHVATVCLRKMSX-ZDUSSCGKSA-N 261.796 3.804 30 1 CHEF CCCCCCCCCCC[C@@]1(C(=O)OC)CO1 36338592 TZJZOMYEIAJMOC-HNNXBMFYSA-N 256.386 3.849 30 1 CHEF N#CC1(c2ccc(Cl)cc2)SCCCS1 103166797 YOTPXGBLXFHPTM-UHFFFAOYSA-N 255.795 3.886 30 1 CHEF COc1ccc(-c2csc3c2-n2cccc2/C3=N/O)cc1 101194482 PYFOVMMNYVTCJO-VKAVYKQESA-N 296.351 3.754 30 1 CHEF C=CCCCCCCCC[C@H]1C[C@@H](CC(=O)O)C(=O)O1 2356640511 FQFANWKSMOTSKK-KBPBESRZSA-N 282.380 3.700 30 1 CHEF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H](C#N)C1)CC2=O 587466592 ALQOCTAUNCZICC-XIKOKIGWSA-N 299.370 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2ncoc12 587911785 RDHJXQINBPAIAP-UHFFFAOYSA-N 283.714 3.890 30 1 CHEF C=C1CCCC[C@@]23NCC[C@@]12c1c(C)cc(C)cc1N3C 1772590053 JJWOAMUDFOOFMP-OALUTQOASA-N 282.431 3.811 30 1 CHEF N#C/C(=N\Nc1ccccc1)c1nc2cc(Cl)ccc2o1 103289544 BYHJFXPZWJXSEQ-DEDYPNTBSA-N 296.717 3.821 30 1 CHEF CC1=C(O)[C@@](C)(Cc2cc(C)ccc2C)SC1=O 101074614 GFCVIBOXCYHNSK-OAHLLOKOSA-N 262.374 3.710 30 1 CHEF Cc1nc2c(OCc3ccccc3)cccn2c1[C@H](C)C#N 28002542 WSWVINGKKPEMFT-CYBMUJFWSA-N 291.354 3.849 30 1 CHEF CCCCc1nc(Cl)c(/C=C/C(=O)c2ccco2)n1C 72105456 HCDXZCFQQOCADO-CMDGGOBGSA-N 292.766 3.905 30 1 CHEF CCCCCCCC/C=C\CCOS(=O)(=O)O 138276961 OXZPGZPXSCUIQZ-KTKRTIGZSA-N 264.387 3.503 30 1 CHEF in-vitro Cc1cccc(OCc2nc3ccc(C#N)cc3[nH]2)c1C 587563396 CQTRQMRECIXWCL-UHFFFAOYSA-N 277.327 3.630 30 1 CHEF CCCc1cc(=S)n2c([nH]c3ccccc32)c1C#N 104177265 OZUDFMNCWCNUQS-UHFFFAOYSA-N 267.357 3.974 30 3 CHEF CCCCCCCCCC(=O)CC(=O)NCc1ccco1 72107674 FNRDSKYFGNXTHJ-UHFFFAOYSA-N 293.407 3.996 30 1 CHEF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC(=O)O 238779113 UPYAPTSOOPEIMX-CLROSIBMSA-N 294.391 3.715 30 1 CHEF COc1cccc(/C=C/C(C)=O)c1OCC=C(C)C 653790523 YAPUNLAMZOXLDV-CMDGGOBGSA-N 260.333 3.642 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)cc1F 587915602 PYTBPBFWLSMKCU-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF C=CCc1cccc2nc(Cc3cc(N)ccc3F)[nH]c12 587140630 FBVUNKOGXREJEE-UHFFFAOYSA-N 281.334 3.604 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(C=O)c1 587904102 BOPGFOSAGKVEQL-UHFFFAOYSA-N 284.742 3.869 30 1 CHEF C[C@]12C[C@H]3CC[C@@H]4C[C@@H](O)CC[C@@H]4[C@@H]3C[C@H]1CC[C@@]21CO1 1772590705 SNQUVMKPORCQAB-DCRIJLJKSA-N 290.447 3.769 30 1 CHEF C=CCn1cc(-c2ncccc2C#N)c2cc(OC)ccc21 1857619025 JVSOCROBPDBANX-UHFFFAOYSA-N 289.338 3.770 30 1 CHEF CCC[C@@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C=CC3=O 2356341819 XSRXAOMSAQPHJV-AWEZNQCLSA-N 284.311 3.560 30 1 CHEF Cc1[nH]c2ccccc2c1SCC/N=C1\CCCN1C 26472499 XGNLIUMFTNNCDN-BMRADRMJSA-N 287.432 3.693 30 1 CHEF C=CCCCCCCCCCC=C1C(=O)O[C@H](C)[C@H]1O 2356550418 FSPZHOXMDJHCKY-GDBMZVCRSA-N 280.408 3.916 30 1 CHEF Cc1cccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)c1 84652641 LDHXJKMPWKTGKR-BQYQJAHWSA-N 287.746 3.834 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2cccnc2c1 587909950 DZRDKIPGTQXZSO-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1C(C)(C)N 587901539 HXPPXBBKBKSECS-UHFFFAOYSA-N 299.801 3.942 30 1 CHEF C=CC[C@@H]1CCCC[C@]12NCCc1c2c(C(C)C)nn1C 962920162 LOBJCYUIESDRNZ-KDOFPFPSSA-N 287.451 3.651 30 1 CHEF O=[N+]([O-])c1ccccc1/C=N/c1nc2ccccc2s1 3585658 JLMNXXYVTWVZDS-OQLLNIDSSA-N 283.312 3.955 30 1 CHEF Cc1ccc(O)c(/C(=N\O)c2ccc(Cl)cc2)c1 28759902 LCTYUYIQNJOJKI-PEZBUJJGSA-N 261.708 3.581 30 1 CHEF CC(=O)CC1=C(CC(C)(C)O)C(=O)[C@@]2(C)CCC[C@@]2(C)C1 2356434816 GDDHSNYWKRZZQI-ZWKOTPCHSA-N 292.419 3.592 30 1 CHEF C=CCO[P@]1(=O)O[C@@H](CC=C)C[C@@H](CC=C)O1 299813939 VUYLZCGZOTVJCE-PBKGOJFUSA-N 258.254 3.623 30 1 CHEF CNCCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906222 VDWNJRBPPAQXDY-UHFFFAOYSA-N 299.801 3.510 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)c2n[nH]cc2c1 587906971 AZVFQANPPHLICM-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF C=CC(C)(C)c1c2occc2c(O)c2ccc(=O)oc12 15222375 XYCSWDLNRXCFHA-UHFFFAOYSA-N 270.284 3.708 30 3 CHEF biogenic,in-vitro C[C@@H]1CC[C@H]2[C@H]1C1=C(OC2(C)C)C(=O)c2ccccc2C1=O 40943066 JYPPJSQTLMYICV-SWHYSGLUSA-N 296.366 3.791 30 1 CHEF Cc1cccc(N/N=C2\CCCc3ccccc3C2=O)c1 45393247 RLHGLZMPPOWZJZ-LVZFUZTISA-N 278.355 3.982 30 1 CHEF C#CCN(C)CC(=C)c1cccc(COc2ccccc2)c1 299844615 KVUPPSMMDMMNDT-UHFFFAOYSA-N 291.394 3.844 30 1 CHEF C[C@H](Sc1nc(O)c(C#N)c(C2CC2)n1)c1ccccc1 299838751 NQQRNBOOGIMXDM-JTQLQIEISA-N 297.383 3.785 30 1 CHEF N#Cc1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1 587151748 IIZKNYTVGZKQDW-RYUDHWBXSA-N 295.292 3.984 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CC2 587907778 PUFDWTSOGOWWFK-UHFFFAOYSA-N 268.743 3.847 30 1 CHEF C#C[C@H]1CCC[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1 587485963 WKUXRFCKAWNJPE-DJJJIMSYSA-N 298.382 3.872 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3cccc(F)c3[nH]2)c1 587187812 LIYQMVGSGLRBSX-JTQLQIEISA-N 265.291 3.996 30 1 CHEF CC(C)(C)c1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2n1 587158454 MMOPIDYNVBGIPA-UHFFFAOYSA-N 294.333 3.933 30 1 CHEF O=C(/C=C/c1ccccn1)c1ccc2ccccc2c1O 111915793 GDSZQAJQGPWCPK-PKNBQFBNSA-N 275.307 3.837 30 1 CHEF C=C1C(=O)c2ccccc2O[C@@H]1c1ccc(OC)cc1 26014485 FXVUVPGHCZUFFZ-KRWDZBQOSA-N 266.296 3.568 30 1 CHEF CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2cccc3ccccc23)n1 26277016 XMGYTDPHIWJQFU-MTJSOVHGSA-N 293.370 3.958 30 1 CHEF C=C1[C@H]2[C@H](C[C@H]1OC(C)=O)C[C@]1(C)CCC(C)(C)[C@@H]21 2356721540 IHWUYFCEAFFNMA-GAGVYUBLSA-N 262.393 3.957 30 1 CHEF C=C1CC(c2nc3cccc4c3c(c2CCOC)CC4)C1 587213354 ZDNQIPKNIPSFII-UHFFFAOYSA-N 279.383 3.956 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C)cc1N 587915493 PIUHZLCAJJXVDY-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF C=CC(C)(C)c1nc2ccc3nc(C)ccc3c2[nH]1 587954790 FUAMWPNEPSMBKG-UHFFFAOYSA-N 251.333 3.883 30 1 CHEF COc1ccc(C#C/C=C\COc2ccc(OC)cc2)cc1 14502783 ZWOWJNDTICMQMK-HYXAFXHYSA-N 294.350 3.691 30 1 CHEF endogenous,in-man C=CCc1ccc(O)c(-c2cc([C@@H]3O[C@H]3C)ccc2O)c1 205498687 WDDNVNBBQZUKNR-BBATYDOGSA-N 282.339 3.953 30 1 CHEF CCCCCCC[C@@](O)(C(=O)OCC)c1ccccc1 43562021 IARBCKUPKZQFRD-KRWDZBQOSA-N 278.392 3.798 30 1 CHEF Cc1ccc2c(c1)[C@@](C#CC1CC1)(C(F)(F)F)OC(=O)N2 6522954 MTBMZSCUASYCQH-AWEZNQCLSA-N 295.260 3.728 30 1 CHEF C=C1[C@H]2CC[C@H]([C@@]1(C)C1CCCCC1)[C@]2(O)OC 2356769384 COUMZKHLEVRUHP-KLHDSHLOSA-N 250.382 3.504 30 1 CHEF CCCCCCCCC#CC#C[C@@H](O)CCCCC(=O)O 44307394 APWVQFPFWVNZPF-QGZVFWFLSA-N 292.419 3.750 30 1 CHEF in-vivo C=CCc1cc(O)cc2c1O[C@@H](c1cccc(O)c1)CC2=O 40866627 AXBKLFXPVVYBLY-QGZVFWFLSA-N 296.322 3.533 30 1 CHEF C[C@]12C[C@H]3CC[C@@H]4C[C@@H](O)CC[C@@H]4[C@H]3C[C@@H]1CC[C@@]21CO1 1772590710 SNQUVMKPORCQAB-WLLVXSAASA-N 290.447 3.769 30 1 CHEF CCN(CC)CC#CC[C@@](O)(c1ccccc1)C1CCCC1 5027211 WZKKNXWGPHUZIE-HXUWFJFHSA-N 299.458 3.800 30 3 CHEF N#C[C@@H]1C(=N)Oc2cc(N)ccc2[C@@H]1c1ccccc1Cl 169690067 JPUNWYIYTYFHRI-WFASDCNBSA-N 297.745 3.564 30 1 CHEF O=C(/C=C/c1cccc2ncccc12)c1ccncc1 141244343 GUMWVZSTVWYYAI-VOTSOKGWSA-N 260.296 3.526 30 1 CHEF Cc1cc(/N=C/c2ccc(C#N)cc2)n(-c2ccccc2)n1 1659623 RXNYOUNWRDDFQI-DEDYPNTBSA-N 286.338 3.803 30 1 CHEF O=C1C(Nc2cccnc2)=Cc2cccc3cccc1c23 1857746292 PYBYRUMBUAHVGV-UHFFFAOYSA-N 272.307 3.884 30 1 CHEF C=CCOC1=CC(=O)/C(=C/Nc2cccc(Cl)c2)C=C1 103919456 PWCSBLGHFDBBQH-VAWYXSNFSA-N 287.746 3.861 30 3 CHEF CC1=CC=C2C(=O)C(Cl)=C(c3ccc(O)cc3)O[C@@H]2C1 27860113 BGZQVZDMIVDOOE-CYBMUJFWSA-N 288.730 3.544 30 1 CHEF CCCCCCCCCCCCNC[C@@H](N)CCCCN 43335110 IPMUJTQGCGQSBU-SFHVURJKSA-N 299.547 3.953 30 1 CHEF COc1ccc(Cl)cc1C#CC1=C[C@H](C(C)(C)C)ON1 587912136 HARXIRSWCPSOME-OAHLLOKOSA-N 291.778 3.534 30 1 CHEF CC(C)(C)c1cc(-c2nccs2)ccc1/C=N/O 110369625 BKSIOWSSACRGNT-CXUHLZMHSA-N 260.362 3.916 30 1 CHEF N#Cc1c(F)c(F)c(C#N)c2c1Oc1ccccc1O2 1772590382 GKTLWHNOTUIRCE-UHFFFAOYSA-N 270.194 3.606 30 1 CHEF N#Cc1cccc(O[C@@H](c2ccccc2)C2CCNCC2)c1 13530857 UPOLKOFRKCTCHD-IBGZPJMESA-N 292.382 3.678 30 1 CHEF CCCCCCCN(C)/N=N/c1ccc(C(N)=O)cc1 44202020 APWTZVAYFZZVFR-ISLYRVAYSA-N 276.384 3.686 30 1 CHEF CCCCCCCCCc1cc2n(c(=N)n1)CCC2 473169947 OWEHMVZHDWOFAG-UHFFFAOYSA-N 261.413 3.602 30 1 CHEF C=CCN1[C@H]2CC[C@@H]1C[C@@H](N(C(=O)CC)c1ccccc1)C2 299820292 JCEDALNBUMJMIQ-BCDXTJNWSA-N 298.430 3.611 30 1 CHEF C#Cc1cccc(-c2nc3ccc(F)c(C)c3[nH]2)c1 586881690 YZWADFUDLHKEME-UHFFFAOYSA-N 250.276 3.659 30 1 CHEF CC[C@@]1([C@H](C)S)CC(=O)c2ccc3c(c2O1)CCCC3 587532323 MALDZNCTYGRIQU-GTNSWQLSSA-N 290.428 3.998 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2cc[nH]c2c1 587910386 YAGDLXAYOUEZIB-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF CCCCCCCC=C1C(=O)CC[C@@H]1CC(=O)OC 1857771960 VHQGGICAGNSBFB-CYBMUJFWSA-N 266.381 3.816 30 1 CHEF Cc1cccc2nc(N/N=C/c3ccco3)sc12 1772624976 JWVDJKHZEXXAHD-RIYZIHGNSA-N 257.318 3.644 30 1 CHEF CC1(C)O[C@@](C)(c2nc3ccccc3[nH]2)CC[C@H]1C#N 13215356 XIMAWUNECBNVDK-MEDUHNTESA-N 269.348 3.507 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2oc(O)nc12 587911760 QGOWNAIGTAECPZ-UHFFFAOYSA-N 299.713 3.595 30 1 CHEF N#Cc1ccc2c(C(=O)c3cccnc3Cl)coc2c1 587278291 NGNQCQHREHFROT-UHFFFAOYSA-N 282.686 3.584 30 1 CHEF C#CCOc1cccc([C@H]2NCCc3c2sc(C)c3C)c1 963025369 NZOSPFFDDYBNBL-QGZVFWFLSA-N 297.423 3.612 30 1 CHEF COc1ccc(/C=C/C(=O)c2cc(C)cs2)cc1OC 1857541286 DANJOCVBMWUJAV-GQCTYLIASA-N 288.368 3.970 30 1 CHEF C=CCn1c(O)c(/N=N/C(=O)OCC)c2ccccc21 101947140 FLEOLOUMHYISPH-FOCLMDBBSA-N 273.292 3.773 30 1 CHEF C#C/C=C/C[C@H]1CC[C@H]2[C@H](CCC[C@@H]2C/C=C/C#C)N1 238788467 SDLIYKTUOJRBTB-ZJUGWBGVSA-N 267.416 3.682 30 1 CHEF C=C1CCC(c2csc(/C=C(\C)C(N)=O)c2)CC1 653732523 SLMKWHRGIJWTJI-YRNVUSSQSA-N 261.390 3.851 30 1 CHEF C=C1C[C@@H](c2cccc(OCc3ccccc3)c2)OC1=O 653901751 LMSBVYDGKSELMZ-KRWDZBQOSA-N 280.323 3.810 30 1 CHEF COc1ccc(Cl)cc1C#CC/C=C\Br 587898833 RWYJFGJXSBSWLT-YWEYNIOJSA-N 285.568 3.999 30 1 CHEF Cc1cc(C(=O)C2CCCCC2)c(N)c(C#N)c1C 27878718 ZPAGECGUCIKYLY-UHFFFAOYSA-N 256.349 3.520 30 1 CHEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CCCC(COC)=C2C1 2356428739 VHAMMMBVSJRQOV-DYVFJYSZSA-N 278.392 3.649 30 1 CHEF C=CCO/N=C1\CCCCCCCCCCC(=O)NCC1 103209186 FAMVZHLWKFYEEI-KNTRCKAVSA-N 294.439 3.966 30 1 CHEF CC1(C)CC(O)=C/C(=N/C[C@@H]2NCCc3ccccc32)C1 104107568 ABESLQCRDYDOJJ-PNWWAVQQSA-N 284.403 3.576 30 1 CHEF C=C1C=C[C@H]([C@]2(C)CC[C@H](OC(C)=O)C(C)(C)O2)CC1 2356528545 YRHFMIDLAIBYGT-ZOBUZTSGSA-N 278.392 3.788 30 1 CHEF CCCCCCCCCCCCc1cn(CC(=O)O)nn1 84708048 YDRZMNRMSGWEPU-UHFFFAOYSA-N 295.427 3.826 30 1 CHEF Cc1cc(=NN=Cc2ccccc2F)c2cc(F)ccc2[nH]1 299808168 AVVXEVLIAAHHEK-UHFFFAOYSA-N 297.308 3.689 30 1 CHEF CCCCCCC[C@@H]1C/C(=N\O)c2c(O)cc(O)cc2O1 299818856 ANKBYWBVWFIPIB-CDWYDPPVSA-N 293.363 3.788 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(SC)nc1 587918991 DTYSRRPFDWAGCS-UHFFFAOYSA-N 289.787 3.865 30 1 CHEF Clc1cc2nc(C#Cc3ccccc3)[nH]c2nc1Cl 587953650 OQCJRLLMZAONFU-UHFFFAOYSA-N 288.137 3.665 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2cnccc2n1 587913609 YTPQESSFRGLZAR-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF C#CCN1CCC(CCc2ccc(Cl)cc2)CC1 1857618052 QKMOQAGJRHTOIG-UHFFFAOYSA-N 261.796 3.618 30 1 CHEF O=C(NO)c1ccc(-c2ccc3ccccc3c2)cc1 27653366 CYVBBSVZKCLSIR-UHFFFAOYSA-N 263.296 3.626 30 1 CHEF in-vivo C#CC=CC[C@@H]1CC[C@H](CCC(O)=CO)[C@@H]2CCCN12 2356505600 JQHWZEAZXODLPG-INMHGKMJSA-N 275.392 3.547 30 1 CHEF N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(F)c1 28254294 PMFWBOJUZFDZMN-UHFFFAOYSA-N 293.301 3.734 30 1 CHEF C=CC[C@@H](C(=O)OCC)c1cc2c3c(cccc3n1)CC2 587212193 PSSXFEBERKBBEP-CQSZACIVSA-N 281.355 3.556 30 1 CHEF COCc1cc(C#Cc2cc(Cl)ccc2OC)cs1 587918643 BVNIJEZTAOGJKA-UHFFFAOYSA-N 292.787 3.956 30 1 CHEF COc1ccc(Cl)cc1C#Cc1csc([N+](=O)[O-])c1 587919326 ZQTSYSNIUJKDLR-UHFFFAOYSA-N 293.731 3.718 30 1 CHEF CC1C/C(=C/c2ccncc2)C(=O)/C(=C/c2ccncc2)C1 8553380 VUTXFBWRJVXOIR-BQWARBPISA-N 290.366 3.943 30 1 CHEF C=CCN[C@H]1Cc2ccc(O)cc2[C@](C)(CCC)[C@@H]1C 28467971 MHEPKXDJHNBFJG-JEBQAFNWSA-N 273.420 3.786 30 1 CHEF C#C[C@]1(O)CC[C@@H]([C@@H]2CCc3cc(OC)ccc3C2)C1(C)C 28257107 AYWINTDVAJRYPP-KPFFTGBYSA-N 298.426 3.601 30 1 CHEF C#CCCC[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2/C=C\C=C)N1 238771397 WJYROBOZZPJHAD-DTRHCTSISA-N 287.447 3.574 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(F)ccc(C)c1N 587915276 NJAHYYXYTWGPKX-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF Cc1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1 587158420 LZWLQOXZKXTOGT-UHFFFAOYSA-N 251.264 3.549 30 1 CHEF CC1(C)CC(O)=C/C(=N/C[C@H]2NCCc3ccccc32)C1 104107564 ABESLQCRDYDOJJ-LCJWNIEWSA-N 284.403 3.576 30 1 CHEF COc1cccc2c1OCC(C(=O)c1ccccc1C)=C2 28524277 CSYVDDWQLKBBDJ-UHFFFAOYSA-N 280.323 3.662 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2c1CCN2 587911658 ZSXQZDMPEXKBSA-UHFFFAOYSA-N 283.758 3.716 30 1 CHEF C=C[C@](C)(O)CCC=C(C)C[C@H](C=C(C)C)OC(C)=O 2356393586 NPEPFIZZFKCFTL-IRXDYDNUSA-N 280.408 3.938 30 1 CHEF C=CC[C@@H]1CO[C@](CC)(CC(=O)O)c2[nH]c3ccccc3c21 26290963 ZUDLPGZGCYATGT-KZULUSFZSA-N 299.370 3.938 30 1 CHEF COc1ccc(-c2[nH]c3cccc(F)c3c2C#N)cc1OC 587636116 ZSXOWJAGWYLOAQ-UHFFFAOYSA-N 296.301 3.863 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(C)cc2c1 587909901 CFEOPQPCNCPXKZ-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF CCC[C@H](c1nc2cc(C#N)c(C#N)cc2[nH]1)C(C)C 587954562 ABVYNLUAOVNSFI-ZDUSSCGKSA-N 266.348 3.846 30 1 CHEF C=CCN1CCc2ccc(O)cc2[C@@H](c2ccccc2)C1 13447429 FLGIMBZCSIRTIL-LJQANCHMSA-N 279.383 3.568 30 1 CHEF Cc1ccc(N/C(S)=N/[C@H](C)C(C)(C)C)cn1 13600624 CZRPIBRJWKXLCW-SNVBAGLBSA-N 251.399 3.522 30 1 CHEF CC(=O)CC/C=C(C)\C=C\C1=C(C)C(=O)CC[C@]1(C)CO 14823789 WISFBGZZZDIQKY-NPMCMCJOSA-N 290.403 3.536 30 1 CHEF C[C@@H](NC(=O)c1cccs1)[C@H](S)c1ccccc1 336577 RLAAMGKVLHSFND-MFKMUULPSA-N 277.414 3.538 30 3 CHEF C=CCN1Cc2cccc3c2[C@@H](C[C@H]1C)C(S)=N3 101271276 VTUNUHGIEDPNGY-ZYHUDNBSSA-N 258.390 3.524 30 1 CHEF C/C(=N\CC1(CC(=O)O)CCCCC1)c1cccc(C#N)c1 103217881 AEXPHLKUTNGJMO-XSFVSMFZSA-N 298.386 3.792 30 1 CHEF C#CC=CCCCCC#CC#CCCCCCC#CCO 2356796391 NENOYMHTWHLEKR-UHFFFAOYSA-N 280.411 3.689 30 1 CHEF N#Cc1ccc(-c2nn(Cc3ccccc3)c(=S)[nH]2)cc1 13536824 HOXHQQHKBWNEJH-UHFFFAOYSA-N 292.367 3.528 30 1 CHEF O=C(/C=C/c1ccc(O)cc1)c1cc2ccoc2cc1O 103275853 FWDWJSXLMWMYRY-ZZXKWVIFSA-N 280.279 3.740 30 1 CHEF CCO[C@H]1OC(O)=C(Cl)/C1=N\c1cc(C)ccc1C 102610750 PGGDNBPMNJGPSI-AOHITCTBSA-N 281.739 3.735 30 1 CHEF C=CCCCCCCCCCC1=C[C@@H](O)[C@H](C)OC1=O 2356687329 LXYIAKWJWNPWOQ-GOEBONIOSA-N 280.408 3.916 30 1 CHEF C=CCN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)C[C@@H]1C 27994085 TZUXOSYJBUEZGP-VIFPVBQESA-N 293.823 3.742 30 1 CHEF COc1ccc(/C=C2\CCC3=CC(=O)CC[C@]3(C)C2=O)cc1 71317375 VXAGWRMHRPPONI-VUVZNRFTSA-N 296.366 3.737 30 1 CHEF C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)C=C[C@]43C)[C@H]1CCC2=O 253793278 WJIQCDPCDVWDDE-HXQQWTIJSA-N 286.415 3.943 30 1 CHEF C=CCCCON=C(c1ccc(O)cc1)c1ccc(O)cc1 653739145 HGUJRUNBIMFEND-UHFFFAOYSA-N 297.354 3.833 30 1 CHEF C/C=C(\NC(=O)CCCCCCCCCC)C(=O)O 43322379 OJHWLPCNBDGLNY-PQMHYQBVSA-N 269.385 3.622 30 1 CHEF C(=N\Nc1nc(-c2ccccc2)cs1)\c1cccnc1 31904149 NKKVRRKNFUAEDW-YVLHZVERSA-N 280.356 3.651 30 1 CHEF N#Cc1cccc(C2=NO[C@H]3CCCC[C@H]23)c1C(F)(F)F 95578429 FKIFEZANLJGVLI-JQWIXIFHSA-N 294.276 3.870 30 1 CHEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@H]1CCC#N)O2 587387819 XETWSHCEFFUXKS-SCLBCKFNSA-N 298.386 3.775 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(CC#N)c1F 587916784 UCBZYSKXGJKSCO-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF COc1ccc(Cl)cc1C#CCc1ccc(C=O)cc1 587898961 VGPMSDVBTNPSDD-UHFFFAOYSA-N 284.742 3.755 30 1 CHEF CN(C)c1ccc(-c2nc3ccc(C#N)cc3s2)cc1 13522726 SJCKDOWFGOGOBH-UHFFFAOYSA-N 279.368 3.901 30 1 CHEF CC(=O)CC1=C(CC(C)(C)O)C(=O)[C@]2(C)CCC[C@@]2(C)C1 2356434815 GDDHSNYWKRZZQI-ROUUACIJSA-N 292.419 3.592 30 1 CHEF C=CCCC/C=C/CC#C[C@@H](O)CCCCCC(=O)O 33822295 SKEXYIDHVDOQQP-FYCOFBDGSA-N 278.392 3.688 30 1 CHEF C=C1[C@@H](C)CC[C@@]2(C)[C@H]1CC=C1[C@@H](OC)O[C@@H](OC)[C@@H]12 38921839 QKDCHWYRGLQTAP-WQESGXOMSA-N 278.392 3.517 30 1 CHEF Cc1cc(=O)oc2cc(/N=C/c3ccc(O)cc3)ccc12 45287070 IOXOEIPBYDGCDQ-VCHYOVAHSA-N 279.295 3.558 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]ccc2c1 587910290 UFBJMHGXKBPUMQ-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF COc1ccc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2c1 587187172 DFHZIVAWBWGIRQ-NSHDSACASA-N 277.327 3.866 30 1 CHEF COc1cccc2c(/C=C/C(=O)c3ccncc3)c(C)[nH]c12 1772625721 KYILMKXTLYSAAV-VOTSOKGWSA-N 292.338 3.776 30 1 CHEF O=[N+]([O-])c1cccc(/C=N/c2nc3ccccc3s2)c1 3585651 BELDGJOBVUQMQA-OQLLNIDSSA-N 283.312 3.955 30 1 CHEF C=C1C(=O)O[C@@H](C2CCCCC2)[C@H]1c1ccccc1 64512898 UVUFJFZDKQSJTL-CVEARBPZSA-N 256.345 3.832 30 1 CHEF Cc1cccc(C#CCOc2ccc(C(C)C)cc2)n1 34472583 AAZDRULOWGVHPB-UHFFFAOYSA-N 265.356 3.944 30 1 CHEF Cc1ccc(C(=O)/C=C/c2ccc3c(ccc[n+]3C)c2)cc1 72120518 QYAUSOCHJMABHX-XYOKQWHBSA-N 288.370 3.869 30 1 CHEF N#Cc1ccc2c(-c3cc4ccccc4[nH]3)n[nH]c2c1 34050620 YYRIVEXOQJEFCA-UHFFFAOYSA-N 258.284 3.583 30 1 CHEF Oc1[nH]c2ccccc2c1/C=N/c1ccc(F)cc1 618011919 GRNGHQDJFDYOFK-RQZCQDPDSA-N 254.264 3.763 30 1 CHEF Cc1csc(C(=O)c2coc3cc(C#N)ccc23)c1 587279519 KBFAUPITVFVGIK-UHFFFAOYSA-N 267.309 3.905 30 1 CHEF C[C@H](C#N)c1c(-c2cccnc2)[nH]c2cccc([N+](=O)[O-])c12 587648261 ARRZIXUHNSLOCU-SNVBAGLBSA-N 292.298 3.765 30 1 CHEF N#Cc1cc(Cl)c2[nH]c(-c3ncccc3Cl)nc2c1 587064422 AXZMICOZVWUGTK-UHFFFAOYSA-N 289.125 3.803 30 1 CHEF CC(C)c1ccc(N/C(S)=N\N=C\c2ccccn2)cc1 71582 YXUXXBRXOSFJOA-WOJGMQOQSA-N 298.415 3.937 30 1 CHEF CCCCCCCCCC=CCCCC[C@H](O)[C@@H](N)CO 2356609943 QFTGJVWBKDHFND-ROUUACIJSA-N 299.499 3.924 30 1 CHEF C=C1[C@H]2CC[C@@](C=O)([C@@H]2OC)[C@@]1(C)C1CCCCC1 2356747665 NJZSJGLALZCQSM-QBPKDAKJSA-N 262.393 3.753 30 1 CHEF CCCCCCC=CCCC=CC[C@@H](O)[C@H](C)N 2356794597 HZSCAIKPGSXTOF-JKSUJKDBSA-N 253.430 3.948 30 1 CHEF CCCCCCC[C@H]1C[C@H](O)c2ccc(O)cc2O1 299829058 HNHYLHHKJJEGLU-ZFWWWQNUSA-N 264.365 3.937 30 1 CHEF N#Cc1cccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885002 SOCXYLBJZDLUBL-CQEJWKIFSA-N 277.371 3.902 30 1 CHEF C[C@H]1C2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)C(=O)CC[C@@H]3[C@@H]12 105130207 GYXFOOCGIVDNFH-ZMJDEPQSSA-N 286.415 3.943 30 1 CHEF CO[C@]1(C)CC[C@H](C(C)C)[C@@H]2C=C(C)C(=O)C[C@@H]21 2356545049 BTNRRZLQYKOIDQ-ORIJERBGSA-N 250.382 3.609 30 1 CHEF Fc1c(F)c(F)c2[nH]c(C#Cc3ccccc3)nc2c1F 587953641 OMVBAFIPIGDGCT-UHFFFAOYSA-N 290.219 3.519 30 1 CHEF O=C(/C=C\c1ccc(O)cc1)/C=C/C=C/c1ccc(O)cc1 13378213 PALMCMYYFAHUGA-ZRFKDBLFSA-N 292.334 3.950 30 1 CHEF endogenous,in-man O=C1/C(=C\c2cccnc2)[C@H](c2ccccc2)n2cccc21 103232113 XYGIHAVMXIAAGC-XOQYZJNISA-N 286.334 3.752 30 1 CHEF CCCCCCCC[C@@]1(C)SC(O)=C([C@@H](C)O)C1=O 101376803 HABAFGHNQRLVPF-IAQYHMDHSA-N 286.437 3.962 30 1 CHEF C=C1[C@H](OC(C)=O)C[C@@H]2C[C@]3(C)CCC(C)(C)[C@H]3[C@H]12 2356721541 IHWUYFCEAFFNMA-IETPZCKNSA-N 262.393 3.957 30 1 CHEF CCC[C@]12CCC(=O)C(C)=C1c1ccc(O)cc1C2 34028306 UXHYZGZHMBOLKB-QGZVFWFLSA-N 256.345 3.871 30 1 CHEF CC1=CC(=O)C[C@@H](C)[C@@]12CC[C@@H]([C@@]1(C)COC(C)(C)O1)C2 238759332 MHKGRXHGSXALIB-DTTOXWODSA-N 292.419 3.870 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2nc(C)oc2c1 587910408 ZENBOIMEENDUGN-UHFFFAOYSA-N 298.729 3.593 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2nn(C)cc12 587911141 KQBUJPQUGJPLMX-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF Cc1ccc(C(=O)/C=C/c2cc(F)cc(F)c2O)cc1 1857654134 RYSRQTBCENAQFZ-VOTSOKGWSA-N 274.266 3.875 30 1 CHEF O=C1/C=C/CCCc2ccc(O)c(c2)-c2cc(ccc2O)C1 238742979 VLSYSIWVOMKBLK-HWKANZROSA-N 294.350 3.769 30 1 CHEF Cc1cc(=NN=Cc2cccc(F)c2)c2cc(F)ccc2[nH]1 299807426 GAXYAGZXMFPIMD-UHFFFAOYSA-N 297.308 3.689 30 1 CHEF 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3.723 30 1 CHEF C=CCN(CCC)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1 13741754 DBGOPRYLVZPMHQ-INIZCTEOSA-N 296.414 3.736 30 1 CHEF O=C(C/C=N/c1ccccn1)c1ccc(Cl)cc1 169687460 IQUMCKVEPQSAOJ-LICLKQGHSA-N 258.708 3.710 30 1 CHEF CC(NO)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 100610473 MKGVEQYELDWGLP-UHFFFAOYSA-N 263.381 3.767 30 3 CHEF Cc1ccc2cc(-c3n[nH]c4cc(C#N)ccc34)[nH]c2c1 64539642 VAJIEBPJVXNWST-UHFFFAOYSA-N 272.311 3.891 30 1 CHEF C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4[C@]5(C)CCC[C@@]43C=NC5)(C2)[C@@H]1O 2356400360 XLCWDHZKNOHVRF-XUBFPOGISA-N 299.458 3.991 30 1 CHEF Cc1c(C#N)c(=O)oc2ccc(-c3ccccc3)cc12 45337862 PVWUIYBCSBSCKE-UHFFFAOYSA-N 261.280 3.640 30 1 CHEF CC(C)(C)Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C#N 587646498 CRPNZNYRVFKJKS-UHFFFAOYSA-N 257.293 3.536 30 1 CHEF CCCC/C=C/c1nc2cc(C#N)c(C#N)cc2[nH]1 587964980 FVLGSGJVDGKUHZ-AATRIKPKSA-N 250.305 3.510 30 1 CHEF CC(C)[C@](C)(C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1 103166754 PDJMWCBBXJCKIT-NHYWBVRUSA-N 278.783 3.703 30 1 CHEF Clc1ccccc1/C=N\N=c1/cc[nH]c2ccccc12 64608403 YJGLZYNAYJCSRA-ODLFYWEKSA-N 281.746 3.756 30 1 CHEF Cc1cccc(C#C[C@H](C)Nc2cccc(Cl)c2)n1 38147831 XTDONDKOBFBYTO-ZDUSSCGKSA-N 270.763 3.896 30 1 CHEF C=CCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](C2)NCC3 137047198 KXMGMGIULOOKLL-YTQUADARSA-N 283.415 3.597 30 1 CHEF C=C1C[C@@]2(O)O[C@]3(C[C@@]2(C)C(C)C)[C@H]1CC[C@H]3C 238788305 QWBUANZZLINCDE-OLMNGRFOSA-N 250.382 3.502 30 1 CHEF Cc1cc(Cl)cc2c(C#N)c(-c3ccc[nH]3)[nH]c12 587625277 FHRKJEGGMJIXFD-UHFFFAOYSA-N 255.708 3.997 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2oc(O)nc2c1 587907519 OVFDYQWIWWOAHB-UHFFFAOYSA-N 299.713 3.595 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C)cccc1O 587901636 LLPCPVDCUDPTAL-UHFFFAOYSA-N 272.731 3.762 30 1 CHEF CCN(CC)C(=O)N1CCC/C1=N\c1ccc(Cl)cc1 341115 FSHQTUMTEZNJAO-SAPNQHFASA-N 293.798 3.928 30 1 CHEF C=CCOCC/C=C1\c2ccccc2[C@@H](OC)[C@H]1C 13783089 XNZDUOBXSCICTB-NSECZPHNSA-N 258.361 4.000 30 1 CHEF C=CCN1CC[C@]23CCCC[C@@H]2[C@H]1Cc1ccc(O)cc13 1609 OZYUPQUCAUTOBP-BHIYHBOVSA-N 283.415 3.637 30 1 CHEF in-vitro Cc1oc(N/C=C2\C(=O)C=Cc3ccccc32)c(C#N)c1C 104026131 SXQXJKYVXUFXFP-YBEGLDIGSA-N 290.322 3.817 30 3 CHEF Cc1cccc(C)c1/N=C/c1c(C(F)(F)F)n[nH]c1O 101601410 AWWQGBFACOSXOR-UBKPWBPPSA-N 283.253 3.502 30 1 CHEF C=CC[C@H](O)[C@@H](C)CC[C@H](C)Cc1ccc(O)cc1 2356801534 RORSJQSHSRYVRR-ZQIUZPCESA-N 262.393 3.924 30 1 CHEF CCCCCCCCC[C@@]1(CO)CC[C@H](C)C(=O)O1 86025520 OEXPVULGTKWKEH-HOCLYGCPSA-N 270.413 3.831 30 1 CHEF C=CCC(C)(C)c1nc2ccc(C(=O)OCC)cc2[nH]1 587954522 YORWBMRFODLOMR-UHFFFAOYSA-N 272.348 3.593 30 1 CHEF N#Cc1cc2nc(/C=C/c3ccsc3)[nH]c2cc1C#N 587026127 RQKVTFKEKAMVCX-OWOJBTEDSA-N 276.324 3.538 30 1 CHEF C=CCc1cccc2nc(-c3cc(CO)ccc3F)[nH]c12 587140162 HLXYYDZQHWEVRG-UHFFFAOYSA-N 282.318 3.590 30 1 CHEF C=CCCC#CC#CC#CCCCCCCCC(=O)O 14616345 YESBZXSFUYCBEH-UHFFFAOYSA-N 270.372 3.778 30 1 CHEF CC[C@@H]1OC(=O)CCCC/C=C\C/C=C/[C@H]2[C@H]1C[C@@H]1O[C@@H]12 169361277 GZNRNQVZDUCYFB-ZNJMFLMXSA-N 290.403 3.788 30 1 CHEF Clc1cccc(/C=N\Nc2ncnc3ccccc23)c1 35820726 NMIGSHVBGMMIAN-OCKHKDLRSA-N 282.734 3.729 30 1 CHEF Cn1cc(C#N)c2ccc(NC(=O)Nc3ccccc3)cc21 3595539 DKHWZIZMXRFFLI-UHFFFAOYSA-N 290.326 3.694 30 1 CHEF in-vivo CC(C)=CCCc1ccc2c(c1)C(=O)C(C)=CC2=O 29550818 ZGAXYONQMDMXQM-UHFFFAOYSA-N 254.329 3.911 30 1 CHEF CC1=CC(=O)c2c(O)cc(CCc3ccccc3)cc2OC1 198474895 XURNHRVBFDWYOX-UHFFFAOYSA-N 294.350 3.699 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1OCC#N 587902881 RHXRZHYHLUZFGE-UHFFFAOYSA-N 297.741 3.651 30 1 CHEF Cc1ccc(/C=N/N=c2/[nH]c3ccccc3s2)s1 20823211 PROQIBHESKWZBX-RIYZIHGNSA-N 273.386 3.534 30 1 CHEF C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](COC(C)=O)CC(=O)C[C@H]2C 238774028 UPQKFIGLUXJNGN-MMTVNHQJSA-N 278.392 3.527 30 1 CHEF C=C(O)[C@H]1[C@@H](/C(C)=C/C=C/[C@@H](C)C(=C)O)CN[C@H]1C(=C)O 299808101 LQWRAFCAHSCBDJ-XBRSTGIVSA-N 291.391 3.544 30 1 CHEF C[C@]1(CCCC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587504836 LLBNSTAYXZZXRP-SFHVURJKSA-N 283.371 3.983 30 1 CHEF CCCc1c(O)ccc2c1O[C@](CC#N)(CCC)CC2=O 587468068 HELRPQMPRMJHEZ-KRWDZBQOSA-N 287.359 3.762 30 1 CHEF COCc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904395 KWESRQIWPMAOOE-UHFFFAOYSA-N 286.758 3.895 30 1 CHEF N#Cc1cc(-c2nc3c(F)cccc3s2)ccc1N 1663063 SNXOVVLVUFSOSZ-UHFFFAOYSA-N 269.304 3.556 30 1 CHEF CCCCC[C@H](O)C#CCOCc1ccc(SC)cc1 82157480 WGLVBLVVAINXHI-INIZCTEOSA-N 292.444 3.870 30 1 CHEF COc1ccc(Cl)cc1C#CC1=C[C@@H](C(C)(C)C)ON1 587912134 HARXIRSWCPSOME-HNNXBMFYSA-N 291.778 3.534 30 1 CHEF C=C(C)c1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2C(=O)CC)cc1 13756680 MKXUKRGNCYWSRF-FAJBIJEISA-N 283.415 3.923 30 1 CHEF CCCCC#CC#C/C=C\CCCCCC[C@@H](O)C(=O)O 58599317 WFODKHKPDSFNGB-DOOKAGJSSA-N 290.403 3.526 30 1 CHEF C=CC(C)(C)c1nc2cc(Cl)c(Cl)nc2[nH]1 587954244 KUTMEFVFTNUFHX-UHFFFAOYSA-N 256.136 3.728 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(C#N)c1 587903357 CXERFIBHRVMZHO-UHFFFAOYSA-N 281.742 3.929 30 1 CHEF CCn1cc(/C=C/C(=O)c2coc3ccccc23)c(C)n1 587280707 UDLIKTDUTOZQLH-CMDGGOBGSA-N 280.327 3.854 30 1 CHEF C=CCOCCC=C1c2ccccc2[C@@H](OC)[C@H]1C 1857623268 XNZDUOBXSCICTB-GUYCJALGSA-N 258.361 4.000 30 1 CHEF O=C(O)[C@@H](S)Cc1ccc2oc3ccccc3c2c1 26575552 DGAQYMLDVCDTHC-AWEZNQCLSA-N 272.325 3.512 30 1 CHEF CC(=O)OC[C@@H]1C[C@]2(C)CCCC(C)(C)[C@]2(C)[C@H]1C=O 2356595207 XGLZSWGCQCTELV-OTRWWLKZSA-N 280.408 3.607 30 1 CHEF C[n+]1cccc2cc(/C=C/C(=O)c3ccc(F)cc3)ccc21 72119872 FFORERQTRPPMNJ-VZUCSPMQSA-N 292.333 3.700 30 1 CHEF CC[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@H]2O 253640304 KPMMIJMKWKOVNT-YRXWBPOGSA-N 286.415 3.943 30 1 CHEF C[C@@H](Sc1nc(O)c(C#N)c(C2CC2)n1)c1ccccc1 299838752 NQQRNBOOGIMXDM-SNVBAGLBSA-N 297.383 3.785 30 1 CHEF Cc1ccc([C@H](C)[C@@H](O)c2nc3cccc(C#N)c3[nH]2)cc1 586893574 VTHIFYZQGHTPPC-YVEFUNNKSA-N 291.354 3.580 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2ncn(C)c2c1 587907189 GCRUJCCSQIYUHG-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF C=CC[C@]1(C)CCCC[C@]1(O)C[S@](=O)c1ccccc1 102961512 MNHNOMPUSCDZMJ-FUHIMQAGSA-N 292.444 3.682 30 1 CHEF C=C1OC(=O)C(=CCCCCCCCCCC)[C@H]1O 2356532792 YGFBEYXVYDNDKK-HNNXBMFYSA-N 266.381 3.875 30 1 CHEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCCC(COC)=C2C1 238744376 VHAMMMBVSJRQOV-CXAGYDPISA-N 278.392 3.649 30 1 CHEF CC(=O)/C=C/c1ccc2c(C(=O)C(F)(F)F)c[nH]c2c1 299828882 JJEALROREAGERL-NSCUHMNNSA-N 281.233 3.515 30 1 CHEF Cc1ccc(/N=C/c2c(O)oc3ccccc3c2=O)cc1F 102380017 LYXIDGGEHFGZLT-DJKKODMXSA-N 297.285 3.697 30 1 CHEF Cc1cccc(NN2C=N[C@H](C)[C@H]2c2cccc(C#N)c2)c1 29324514 XKHTUEOYBFNUKD-KDOFPFPSSA-N 290.370 3.667 30 1 CHEF CC1=C(CC(C)(C)O)C(=O)[C@@]2(C)CCC[C@@]2(C)C1 2356598660 WZZYQRAVLUJPDZ-JKSUJKDBSA-N 250.382 3.633 30 1 CHEF C#CC=CC[C@@H]1CC[C@@H]2[C@H](CC=CC#C)CCC[C@@H]2N1 2356752224 SDLIYKTUOJRBTB-MKXGPGLRSA-N 267.416 3.682 30 1 CHEF CCn1c(-c2ccc(O)cc2)c(C#N)c2ccc(OC)cc21 96908669 RGGXGNRCGMVODX-UHFFFAOYSA-N 292.338 3.914 30 1 CHEF CC1(C)C[C@]2(C)O[C@H]2[C@]2(C1)N=NC(=Nc1ccccc1)O2 253677816 MFTSRMJYWLCCSA-UHOFOFEASA-N 285.347 3.830 30 3 CHEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(C#N)cc2[nH]1 587066996 KKTXSSUVYIDHAZ-UHFFFAOYSA-N 291.741 3.796 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccoc1C(C)=O 587903830 QVWSGZGSGMNJNG-UHFFFAOYSA-N 274.703 3.544 30 1 CHEF CC(=O)C(C(C)=O)=C1SC[C@@H](c2ccccc2)S1 5127526 TVVYLFVYBGMHIA-LBPRGKRZSA-N 278.398 3.597 30 1 CHEF O=C1C=CC=C/C1=C\Nn1c2ccccc2c2ccccc21 13119008 PDZCSOXDSLIPTM-BUHFOSPRSA-N 286.334 3.917 30 3 CHEF O=C(/C=C(O)/C=C/c1ccccc1)c1ccccc1O 100469099 NQLCKTLOSJVDJM-SEBJLUHNSA-N 266.296 3.730 30 1 CHEF CC1(C)CC(=O)C=C(C#Cc2ccc(F)c(F)c2)C1 61921119 UCFYLUUBGVVXDU-UHFFFAOYSA-N 260.283 3.632 30 3 CHEF C=C(C)[C@@H](CC/C(C)=C/CO)N(O)c1cccc(CC)n1 73200041 ZKTFIFQABFZEQZ-WSYSLRRZSA-N 290.407 3.503 30 1 CHEF C=C(C)[C@H](CC/C(C)=C/CO)N(O)c1cccc(CC)n1 73200039 ZKTFIFQABFZEQZ-UKYUDJEDSA-N 290.407 3.503 30 1 CHEF C=C1[C@@H]2[C@@H](C(C)(C)OC(C)=O)CC[C@]3(C)[C@H]1CC[C@H]23 145325332 HZJLOIVNNVCOSF-DEQQHWRFSA-N 262.393 3.957 30 1 CHEF C=CCC[C@]1(CC)CC(=O)c2cc(C)cc(N)c2O1 587403494 NQIMPXUKHIYSPT-MRXNPFEDSA-N 259.349 3.657 30 1 CHEF C=CC[C@@H]1c2cccc(OC)c2CC[C@H]1NCCC 13826040 PGQOLAHSKSOQNB-GDBMZVCRSA-N 259.393 3.669 30 1 CHEF Cc1ccc(N/C(S)=N/[C@@H](C)C(C)(C)C)cn1 13600626 CZRPIBRJWKXLCW-JTQLQIEISA-N 251.399 3.522 30 1 CHEF C=C[C@H](c1ccccc1)[C@H](C(=O)c1ccccc1)N(C)C 205928 PRPAOBBQWJCLNH-QZTJIDSGSA-N 279.383 3.769 30 3 CHEF COc1ccc2c(c1)C(=O)C(=Cc1ccco1)CC2 1857612672 SSCAPWWNNZTLBF-UHFFFAOYSA-N 254.285 3.501 30 1 CHEF CCS[C@H](C)C[C@@H]1C/C(=N\O)c2c(CC)noc2C1 13154756 KQTKQKSKKRBLDB-VMOFNBAQSA-N 282.409 3.509 30 1 CHEF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4[C@@H]5O[C@H]5CC[C@@]43C)[C@H]1CCC2=O 1857742220 ALHYGULCJHAJFX-YZYTXCSYSA-N 288.431 3.976 30 1 CHEF Cc1nc2c(/C=C\c3ccccc3)cccn2c1CC#N 29412118 ZZCYEGDROJIAQV-KTKRTIGZSA-N 273.339 3.879 30 1 CHEF C=CCC=CC=C[C@@H](O)CC=CCCCCC(=O)OC 2356789574 DLEBUAUJLFXHST-MRXNPFEDSA-N 278.392 3.716 30 1 CHEF CCN1CCCC[C@@H]1CCc1c[nH]c2ccc(C#N)cc12 45339809 MISZWHWZAMJUTR-MRXNPFEDSA-N 281.403 3.847 30 1 CHEF Cc1ccc(N(CC#N)Cc2ccc(F)cc2F)cc1 473112056 CODPASSECLYTGJ-UHFFFAOYSA-N 272.298 3.803 30 1 CHEF C#CCC1(c2nc3ccc(C#N)cc3[nH]2)CCCCC1 586877991 ZUSZOGSNSKWQQL-UHFFFAOYSA-N 263.344 3.660 30 1 CHEF CC1=C(O)C(=O)c2c(ccc3c2CCCC3(C)C)C1=O 14612808 NXKYAFGBRZSLBM-UHFFFAOYSA-N 270.328 3.512 30 1 CHEF biogenic,in-vitro C[C@H]1[C@H](CCO)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](C#N)CC[C@H]21 27312431 CCGCEMOMUDICFZ-BYVXCNNLSA-N 275.436 3.997 30 1 CHEF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1C=CC2=O 61946832 HPZATWUSKPNIHH-GTTLQXADSA-N 288.431 3.735 30 3 CHEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccccc2)cc1 73169206 BWNUPVDPQMJAFP-QGZVFWFLSA-N 294.350 3.847 30 1 CHEF C=C1C[C@@H](c2ccc(-c3ccccc3)cc2)OC1=O 95798327 SWYSESYIKGJHAY-INIZCTEOSA-N 250.297 3.898 30 1 CHEF N#Cc1c(-c2ccc(F)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587645890 NQMUGAYCLQSHPR-UHFFFAOYSA-N 281.246 3.754 30 1 CHEF COc1ccc2nc(Cl)c(/C=[N+](\[O-])C(C)(C)C)cc2c1 1857541803 CPBOMTXJVFTNFP-NVMNQCDNSA-N 292.766 3.625 30 1 CHEF C=C(C)[C@@H]1CC=C(C)[C@H](OCC)CCC2=C[C@@H]1OC2=O 1857594740 WXPCQEWRZMADBQ-XHSDSOJGSA-N 276.376 3.566 30 1 CHEF C=CCN1CC[C@@]23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13 100895410 SISVKKMIVGWPLL-IPMKNSEASA-N 283.415 3.637 30 1 CHEF C#CC(CC)(CC)NCc1coc(-c2cccs2)n1 72185915 XNZFSVUPRSCQKW-UHFFFAOYSA-N 274.389 3.685 30 1 CHEF C=CCc1cc2c(c(OC)c1CC=C(C)C)OCO2 138972788 KDIYCHFLYMQXBV-UHFFFAOYSA-N 260.333 3.661 30 1 CHEF C=CC[C@@H]1CCCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446175 AJBGWNQAVCGSDL-MUKKUYKPSA-N 298.382 3.948 30 1 CHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(C1CCCCC1)O2 587387496 SQCPFSSRGUDWLI-SFHVURJKSA-N 298.386 3.775 30 1 CHEF Cc1cn2cccc2c(C#Cc2cncc3ccccc23)n1 29125670 PJURQMOPTLHZOE-UHFFFAOYSA-N 283.334 3.591 30 1 CHEF CC1=COC2=C(C)C(=O)C(=O)c3c(C(C)C)ccc1c32 28565150 AXFSRIDSMGNXNQ-UHFFFAOYSA-N 268.312 3.697 30 1 CHEF C#CC[C@](O)(c1ccccc1)c1ccccc1Cl 2356474516 VMNHTCRRNOJNMP-INIZCTEOSA-N 256.732 3.599 30 1 CHEF CC1(C)CC(=O)C=C(c2n[nH]nc2C2CCCCC2)C1 61921124 GGPKXYIIEHOSFW-UHFFFAOYSA-N 273.380 3.625 30 3 CHEF CC(C)(C)[C@H](C(=O)n1cccc1C#N)c1ccccc1 36387645 UIGGLMRFBCJOII-HNNXBMFYSA-N 266.344 3.830 30 3 CHEF C=C1CC[C@H](OC(C)=O)[C@@]2(C)Cc3occ(C)c3C[C@H]12 257536300 RVODLNSWAHTRAO-PVAVHDDUSA-N 274.360 3.591 30 1 CHEF endogenous,in-man CCC1=C2CC[C@@]3(CC)[C@@H](CC[C@H]3O)[C@@H]2CCC1=O 253712167 ZBYLVISPPYNXGG-WTTBNOFXSA-N 262.393 3.633 30 1 CHEF N#Cc1cc(Cl)cc(-c2cc(-c3ccccn3)ncn2)c1 473094048 VHAMFIBHKMACOJ-UHFFFAOYSA-N 292.729 3.731 30 1 CHEF CC1(C)CC(O)=C/C(=N/Cc2ccc(C(=O)O)cc2)C1 13638575 BAAAKXPEMARCTA-LGMDPLHJSA-N 273.332 3.588 30 1 CHEF COc1ccc(/C=C2\CC[C@@H]3C(=O)CCC[C@@]3(C)C2=O)cc1 16956440 ICUCUBJKXKPDLK-CZEPXGMWSA-N 298.382 3.817 30 3 CHEF C[C@@H](O)c1cccc(N/C=C2\C=Cc3ccccc3C2=O)c1 104000451 MOEKIQUEBCGNQU-MLDYKZIASA-N 291.350 3.945 30 3 CHEF O=C(/C=C(\O)c1ccccc1)c1cc2ccoc2cc1O 100475071 RGURYTYMPRWKKG-ZROIWOOFSA-N 280.279 3.920 30 1 CHEF C/C(Nc1nc2ccccc2n1C)=C1/C=C(Cl)C=CC1=O 104034855 IIKRAAQRTRBNPD-ZRDIBKRKSA-N 299.761 3.521 30 3 CHEF Cc1c(C(C)(C)O)[nH]c2cc(C(F)(F)F)c(C#N)cc12 28818439 JUOHNYIJPQMPEB-UHFFFAOYSA-N 282.265 3.594 30 1 CHEF CC1(C)CC(=O)C=C(c2n[nH]nc2C2=CCCCC2)C1 61921118 QOBOXZDEMIVJOD-UHFFFAOYSA-N 271.364 3.535 30 3 CHEF COc1cc(/C=C2\CCCCCC2=O)cc(OC)c1OC 28713802 SCDABWNFAVHEPI-UKTHLTGXSA-N 290.359 3.629 30 1 CHEF CCCCCCCCCCC(=O)O[C@@H]1C=C(C)C(=O)O1 85881875 OQHUJYJYEVSCMX-HNNXBMFYSA-N 282.380 3.890 30 1 CHEF CCCCCCCCCCCCC[N+](C)(C)[BH2-]C#N 195330279 XZEKXFGWOYGQDA-UHFFFAOYSA-N 266.282 3.939 30 1 CHEF CCOC(=O)[C@H](C)O/N=C(C)/C=C/c1ccc(Cl)cc1 49125635 GWVQVGVXYHOXDF-XVEARTIGSA-N 295.766 3.697 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(S)c1 587918691 FOVQEPGIWSGEPR-UHFFFAOYSA-N 289.787 3.619 30 1 CHEF COc1ccc(Cl)cc1C#Cc1nn(C)c2ccccc12 587913565 WVVYXFBHDBAIPQ-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF Fc1cccc(F)c1C#Cc1ccc2ccccc2n1 1857772912 IEFBLNKQHSEQKR-UHFFFAOYSA-N 265.262 3.913 30 1 CHEF C=CCCCCCC[C@]1(C)SC(=O)[C@@H](C)C1=O 169719293 SHGAQIKZHVGIAS-FZMZJTMJSA-N 254.395 3.750 30 1 CHEF COc1cc2c(cc1OC)C(=O)C(=Cc1ccco1)CC2 1857581365 UVEKISVUXBPJDZ-UHFFFAOYSA-N 284.311 3.509 30 1 CHEF C=C(C)[C@@H]1CC[C@](C)(O)[C@]2(C)CC[C@](C)(O)[C@]2(C)C1 2356801480 RNVQSRWOSYQRPA-MTSZKFMLSA-N 266.425 3.671 30 1 CHEF CCCCCCCCCSC[C@@H]1CCC(=O)N1 72114189 VAMCTUAZBLGJLX-ZDUSSCGKSA-N 257.443 3.749 30 1 CHEF C=C1C=C2c3c(C)coc3C[C@@H](C)[C@H]2[C@@H](OC(C)=O)C1 85667776 XDFMDORPDZXRFS-HPEXNQPKSA-N 272.344 3.671 30 1 CHEF O=C(/C=C/c1ccnc2ccccc12)c1ccncc1 141242909 FVCBTAQDMDPBPD-AATRIKPKSA-N 260.296 3.526 30 1 CHEF C[C@]12CCC=CC1=CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12 261167936 SHXCMOUXXLQOEC-SMVSCOHQSA-N 286.415 3.655 30 1 CHEF N#Cc1ccc2c(C(=O)c3ccnc(Cl)c3)coc2c1 587278906 WNRRKLFBZXVMLO-UHFFFAOYSA-N 282.686 3.584 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(N)c(C)cc1C 587900020 GKTWKUFBQZMUMU-UHFFFAOYSA-N 285.774 3.947 30 1 CHEF Cn1cc(/C=C\C(=O)c2coc3ccc(Cl)cc23)cn1 587275584 BTIOHJMKHXIYOC-RQOWECAXSA-N 286.718 3.716 30 1 CHEF C=C(C)CN1Cc2cccc3c2[C@H](C[C@@H]1C)C(S)=N3 100871753 IQVBEPCXPPZDKU-AAEUAGOBSA-N 272.417 3.914 30 1 CHEF CC1=C(CC(C)(C)O)C(=O)[C@]2(C)CCC[C@@]2(C)C1 2356598659 WZZYQRAVLUJPDZ-HOTGVXAUSA-N 250.382 3.633 30 1 CHEF C=CCCCCCCCCCC1=C[C@H](O)[C@@H](C)OC1=O 95912166 LXYIAKWJWNPWOQ-ZBFHGGJFSA-N 280.408 3.916 30 1 CHEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cc(N)ccc1Cl 587901512 GIXKNSFGJHYHMD-UHFFFAOYSA-N 292.165 3.984 30 1 CHEF O=C(O)c1ccc(-c2ccc(F)cc2)cc1CS 1772626508 KYTCAZSHGDLTNM-UHFFFAOYSA-N 262.305 3.621 30 1 CHEF Cc1ccccc1C(=O)/C=C/c1nc(O)c2ccccc2n1 1857540933 QANPVWZFWZYFEA-ZHACJKMWSA-N 290.322 3.540 30 1 CHEF N/C(=N\c1nc(-c2ccccc2)cs1)Nc1ccccc1 34588162 AQAKFENEXJKLOA-UHFFFAOYSA-N 294.383 3.868 30 1 CHEF C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccccc1Cl 103199069 LZAOKPWXKNGMSZ-ZYHUDNBSSA-N 278.783 3.703 30 1 CHEF CCCCCCCC[C@]1(C)SC(=O)[C@@H](C)C1=O 53254252 WQJGODZWMFTIGC-FZMZJTMJSA-N 256.411 3.974 30 1 CHEF CC(=O)OCC(C)=C1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C 2356461347 CEWBGSRDSZRHHJ-YVEFUNNKSA-N 276.376 3.592 30 1 CHEF CC(C)c1cc2c(N/N=C\c3cccnc3)ncnc2s1 40864932 NGJKNGUIZPVOAG-UWVJOHFNSA-N 297.387 3.656 30 1 CHEF COc1cccc(/C=C/C(=O)c2cc(Cl)ccc2O)c1 44603023 KEBMWWIEXQYQER-FNORWQNLSA-N 288.730 3.950 30 1 CHEF CC1(C)C[C@@]2(C)O[C@@H]2[C@]2(C1)N=N/C(=N\c1ccccc1)O2 195169255 MFTSRMJYWLCCSA-SSKVVSEISA-N 285.347 3.830 30 1 CHEF CCCC/C=C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 238758377 GZYMTRHDILKNLG-SFCPEOOZSA-N 292.295 3.647 30 1 CHEF Clc1ccccc1/C=N/c1nc2ccccc2[nH]1 96908577 MGHBORVSCFKATQ-CXUHLZMHSA-N 255.708 3.967 30 1 CHEF C=C(C(=O)O)[C@H]1C/C=C(\C)[C@H](OC(C)=O)C/C=C(\C)CC1 238746372 AIIVXSLVFBXNTM-WOERGKMRSA-N 292.375 3.642 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cnc1O 587903525 SVASSFPPZOSAAX-UHFFFAOYSA-N 294.137 3.502 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(N(C)C)c1 587905051 JITRCXOVAYKOGB-UHFFFAOYSA-N 285.774 3.814 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(O)cc1F 587916053 AZAXXHNGOPSMCD-UHFFFAOYSA-N 276.694 3.593 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2ccoc2c1 587910005 HBRJWJKASFRJLG-UHFFFAOYSA-N 283.714 3.890 30 1 CHEF N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2cccc(F)c12 587635979 VQVKDRQLCYXDFH-UHFFFAOYSA-N 280.258 3.574 30 1 CHEF CC(C)Oc1cccc2c1C/C(=C\c1ccncc1)C2=O 1857536341 HOBYKJGNEGYWLB-GXDHUFHOSA-N 279.339 3.691 30 1 CHEF C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)cc1 103181140 JXOKMANZTQHBGF-ZWNOBZJWSA-N 278.783 3.703 30 1 CHEF CC(C)NC=C(C(=O)c1ccccc1)c1ccccc1 2356309268 RBDWETBRXVRQQZ-UHFFFAOYSA-N 265.356 3.908 30 1 CHEF CCCN[C@@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1 64447416 ZXGZCYVHBIUFRS-ZIAGYGMSSA-N 267.376 3.675 30 1 CHEF C[C@]12C[C@H]3CC[C@@H]4C[C@@H](O)CC[C@H]4[C@@H]3C[C@@H]1CC[C@@]21CO1 29135544 SNQUVMKPORCQAB-XSIWTTSSSA-N 290.447 3.769 30 1 CHEF C=C1[C@H]2CC[C@H]([C@]1(C)C1CCCCC1)[C@@]2(O)OC 2356769386 COUMZKHLEVRUHP-WCVJEAGWSA-N 250.382 3.504 30 1 CHEF CC(=O)ON(C(C)=O)c1cccc2ccc3ccccc3c12 40689038 PXHNCKFMAKDORO-UHFFFAOYSA-N 293.322 3.824 30 1 CHEF O=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1O 95590701 CMFVUYHJKCVYAG-JGOQQPJWSA-N 295.294 3.753 30 1 CHEF N#Cc1cc(Cl)c2[nH]c([C@@H]3CCCC(=O)CC3)nc2c1 586883874 HOLDMOWTFVVUSI-SNVBAGLBSA-N 287.750 3.705 30 1 CHEF COc1cccc([C@@H](C)Cc2nc3ccc(C#N)cc3[nH]2)c1 587932450 UNWXDEDFTQUIKP-LBPRGKRZSA-N 291.354 3.789 30 1 CHEF Cc1ccoc1-c1[nH]c2cc([N+](=O)[O-])ccc2c1C#N 587646702 HWZKGAPPECVWTR-UHFFFAOYSA-N 267.244 3.516 30 1 CHEF C#CCOc1ccc(-c2nc3c(cnc4ccccc43)[nH]2)cc1 587564395 RGOWHQUTWRGBBD-UHFFFAOYSA-N 299.333 3.790 30 1 CHEF C=C(C)CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875226 PMNUTLIODJQNLV-UHFFFAOYSA-N 296.197 3.622 30 1 CHEF CCCCCCC[C@@H]1CC(O)=C(C(=O)CCC)C(=O)O1 1857631891 KNBDSQLFORPNSE-GFCCVEGCSA-N 282.380 3.844 30 1 CHEF CCCCCCCCCCCCC[C@@H](O)/C=C/[C@@H](N)CO 102192646 ZQYNBVSXIQZMEO-NVGHFZOBSA-N 299.499 3.924 30 1 CHEF CCCCCCC=CCCCC(=O)[C@H]1CCOC1=O 2356801939 RVBYQJMXMJLEPG-CQSZACIVSA-N 266.381 3.816 30 1 CHEF N#Cc1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12 587635011 XUKMSJSEMOFLBI-UHFFFAOYSA-N 254.239 3.985 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](C)N)cc1 587906130 RRRWQVNJGXFIAA-LBPRGKRZSA-N 285.774 3.768 30 1 CHEF C=CC[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587811459 GGCFDGBYSJZNCR-YMTOWFKASA-N 298.199 3.914 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(F)nc1C 587917242 CYRVOSWGEAIKNN-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2oc(C)nc2n1 587913635 ZYHPHGMUIGLQEV-UHFFFAOYSA-N 298.729 3.593 30 1 CHEF N#Cc1ccc2cc(C(=O)Nc3ccccc3)ccc2c1 34429683 BJSPCGGTSJPMBH-UHFFFAOYSA-N 272.307 3.964 30 1 CHEF O=C1C=Cc2ccccc2/C1=C/Nc1ccc(Cl)cn1 103979849 HTDTVKFZAFEXDE-UVTDQMKNSA-N 282.730 3.784 30 3 CHEF C=C1C2=Nc3ccccc3[C@@]23CCN2CC(=CC)[C@H]1C[C@@H]23 2356458339 KFXIUXCXSKTCNK-POZUXBRTSA-N 276.383 3.621 30 1 CHEF CC(=O)O[C@@H]1[C@H](C(C)C)CCC(C)=CCC[C@@]2(C)O[C@@H]12 2356462586 XXKNUIOBVIPJND-VVLHAWIVSA-N 280.408 3.868 30 1 CHEF N#Cc1cc2sccc2c(Nc2ccccc2)n1 66104731 AOBNCLIBTQZINR-UHFFFAOYSA-N 251.314 3.912 30 1 CHEF C=C(C(=O)OCC)[C@@H]1CC[C@H](C)c2ccc(C)nc2C1 2356495747 CRLIIVULAYHESO-SMDDNHRTSA-N 273.376 3.565 30 1 CHEF Cc1c/c(=N/N=C\c2ccccc2)c2cc(F)ccc2[nH]1 64237812 NUHUWZRYMLYJHP-ODLFYWEKSA-N 279.318 3.550 30 1 CHEF C=C1c2cc3[nH]ccc3cc2CN2CC[C@@H]1/C(=C\C)C2 33953229 YBWKMVPRGFJPHD-LELDJUSMSA-N 264.372 3.963 30 1 CHEF CCCCCCCCCC[C@@]1(O)C=CC2=[N+](C)CCCN21 73280077 RRVOXPHPNNWURS-GOSISDBHSA-N 293.475 3.522 30 1 CHEF COc1ccc(/C=C2/C(=O)CCc3c(OC)cccc32)cc1 95575957 QXUXNRAICZJUAI-SFQUDFHCSA-N 294.350 3.760 30 1 CHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(Cl)ccnc2[nH]1 587191977 VNQIOSDFOPMLHN-SECBINFHSA-N 298.733 3.623 30 1 CHEF COc1ccc(CC#Cc2cc(Cl)ccc2OC)cc1 587898874 SVMYFSWBLDGNHH-UHFFFAOYSA-N 286.758 3.951 30 1 CHEF CCC[C@H](C)[C@]1(CC#N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426724 FKROAIMWDRUPSN-FVMIAERFSA-N 299.370 3.531 30 1 CHEF CCN(CC)/C(C)=N/c1nnc(-c2ccccc2C)s1 26028412 KZASRSMUVKZZEP-FOWTUZBSSA-N 288.420 3.905 30 1 CHEF C[C@@]12CCC(=O)C=C1CCC[C@@H]2[C@@H](O)c1cccc(O)c1 28370886 IWNAILMVWAZHKP-FGTMMUONSA-N 286.371 3.521 30 1 CHEF CCc1c(C)sc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1C#N 100471467 CLEGJDSKJZIAPJ-NQBHXWOUSA-N 288.416 3.865 30 1 CHEF CCCCCCCC1=CC(=O)c2ccccc2S1(=O)=O 34803001 YVPOHIXNALAPRX-UHFFFAOYSA-N 292.400 3.901 30 1 CHEF CCNC[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1 38601009 KFJOMTIWXJQZNJ-ZFWWWQNUSA-N 267.376 3.533 30 1 CHEF COc1cc(OC)c(C(=O)/C=C/c2ccccc2)cc1OC 72107797 SDFJAFBHDHPLHX-MDZDMXLPSA-N 298.338 3.609 30 1 CHEF C(#Cc1ccc2ccncc2c1)COc1ccccc1 299839521 SKFLARKVQYBYJH-UHFFFAOYSA-N 259.308 3.665 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)c2c[nH]nc2c1 587907648 QMOVXYVQQBVDGL-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF CCCn1ccnc1/C=C/C(=O)/C=C/C=C/c1nccs1 1772612988 HTIYYNBVZDEYRS-NKYSMPERSA-N 299.399 3.602 30 1 CHEF CCON/C=N/c1c(Cl)cc(Cl)cc1Cl 5859380 VKWSWTHYHHSGRE-UHFFFAOYSA-N 267.543 3.848 30 1 CHEF CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=N\c1ccc([N+](=O)[O-])cc1 102972322 IPFAPLVSONQKFJ-FCZHFAASSA-N 286.331 3.693 30 1 CHEF Cc1c2cc[n+](CC#N)cc2c(C)c2c1[nH]c1ccccc12 26272605 WEXBUQUMBKBHEI-UHFFFAOYSA-O 286.358 3.902 30 1 CHEF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@]2(C)C(=C)CC[C@@]12C 2356579798 FFDIYXPONXMIJM-AUOOEQCUSA-N 260.377 3.877 30 1 CHEF Cc1cc(=O)oc2cc(/N=C/c3ccccc3O)ccc12 22728265 HBTSRRQZYVYNDA-VCHYOVAHSA-N 279.295 3.558 30 1 CHEF Cc1c/c(=N/N=C/c2cccc(F)c2)c2ccc(F)cc2[nH]1 45227834 XDHMWXGBJZUUCZ-KEBDBYFISA-N 297.308 3.689 30 1 CHEF N#CCN(Cc1ccccc1)Cc1cnc2ccccc2c1 45253916 ALHOXXIFANNIRJ-UHFFFAOYSA-N 287.366 3.761 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(O)c1F 587915932 WNGJDYZOJUVAGT-UHFFFAOYSA-N 290.721 3.902 30 1 CHEF COc1ccc(F)c(C#Cc2cc(Cl)ccc2OC)c1 587916486 MYMUIEBGZNYFKB-UHFFFAOYSA-N 290.721 3.896 30 1 CHEF CCCCCCCCCCCCO[C@@H]1CN[C@@H](CO)C1 1857565872 CWALPWATEWFJFN-SJORKVTESA-N 285.472 3.647 30 1 CHEF O=C(/C=C\c1ccc(O)cc1)/C=C/C=C\c1ccc(O)cc1 90623572 PALMCMYYFAHUGA-DGSDLINQSA-N 292.334 3.950 30 1 CHEF biogenic,in-vitro CC1(C)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@H]1C(=O)O 653777828 HNOAJVSMLMKMFP-LLDVTBCESA-N 288.387 3.605 30 1 CHEF C=CCC[C@@]1(CC)CC(=O)c2cc(C)cc(N)c2O1 587403493 NQIMPXUKHIYSPT-INIZCTEOSA-N 259.349 3.657 30 1 CHEF C=CCc1cccc2nc(-c3ccc(F)c(OC)c3N)[nH]c12 587133383 POPCKOCHOKZLPW-UHFFFAOYSA-N 297.333 3.688 30 1 CHEF CC(=O)O[C@H]1C[C@@H](C)[C@@]2(CC=C(C)C(=O)C2)[C@@H]1C(C)C 14442531 LDEHIZSFHFOEKN-ZFVVBOAOSA-N 278.392 3.526 30 1 CHEF endogenous,in-man CCCN(CCCF)[C@@H]1CCC2=C(CCCC2=O)C1 27640660 NPIYYZMVYLRLON-CQSZACIVSA-N 267.388 3.660 30 1 CHEF CCCCCCCOc1ccccc1OC(C)=O 43397011 WJQDWXVDZZXKEO-UHFFFAOYSA-N 250.338 3.961 30 1 CHEF COc1cc(OC)c2c(c1)O/C(=C\c1ccccc1C)C2=O 53243054 IAXACQKAVRXSJM-PXNMLYILSA-N 296.322 3.628 30 1 CHEF C#CC1(NCc2coc(-c3cccs3)n2)CCCCC1 72183249 QVRKMLRIKAKDNP-UHFFFAOYSA-N 286.400 3.829 30 1 CHEF CCCCCCCC[C@@H](CC[C@H]1CCCN1)C(=O)O 1911573051 QJMLLNJTEWKSAH-LSDHHAIUSA-N 269.429 3.970 30 1 CHEF COc1cccc(/C=C/C(=O)c2nc3ccccc3o2)c1 653718466 AXVROLBPPSYONC-MDZDMXLPSA-N 279.295 3.733 30 1 CHEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(Cl)cc3)nc12 587070736 WAJDFQKCZSEFTC-UHFFFAOYSA-N 289.125 3.803 30 1 CHEF O=C1C=C[C@](O)(c2cc3ccccc3s2)c2ccccc21 27626088 YXZVXMTXRDONRW-GOSISDBHSA-N 292.359 3.890 30 1 CHEF OCCCCC#Cc1ccccc1C#Cc1cccs1 28648749 UHBDIEGBSKMSHL-UHFFFAOYSA-N 280.392 3.662 30 1 CHEF C=C1[C@H](OC(C)=O)O[C@H]2C=C(C)CCC=C(C)C=C(O)[C@@H]12 2356856825 SDRBZYKBCMBPBA-GVDBMIGSSA-N 290.359 3.575 30 1 CHEF CC(=O)[C@@]1(C)CC[C@@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 40511679 PSVGTAYPKIYITQ-NKGKWGDASA-N 272.388 3.863 30 1 CHEF CC(C)[C@@H]1/C(=N/O)C[C@H](c2ccco2)N[C@H]1c1ccco1 299847690 NDKVMQZWCKPDQP-VIWYUZBISA-N 288.347 3.751 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2c1ncn2C 587911735 OZRXDJHFPGVNKC-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF Clc1cnc(Cl)c2[nH]c(C#Cc3ccccc3)nc12 587953211 FXZWYUOQAVRBIG-UHFFFAOYSA-N 288.137 3.665 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3cc(Cl)ncc3[nH]2)c1 587187930 MAOGHARIPJFHDO-VIFPVBQESA-N 282.734 3.905 30 1 CHEF Cc1cc2c(cc1F)[C@@H](C(C)(C)CCC#N)NCC2 962145552 MQOKAPDQMWAHLK-HNNXBMFYSA-N 260.356 3.651 30 1 CHEF C[C@H](C(=O)O)c1ccc(/C=C2\CCCCCC2=O)cc1 26275992 VLHQCKATZALVBE-YGRGUWMTSA-N 272.344 3.791 30 1 CHEF O=C1/C(=C/c2ccccc2)Oc2c1c(O)cc1occc21 139373952 NULUMMBDIFUOPU-ZSOIEALJSA-N 278.263 3.755 30 1 CHEF CCCCCCCCCCCCCC[C@H](N)[C@H](O)CO 43439859 UIGBLHZVXJZZQE-DLBZAZTESA-N 287.488 3.758 30 1 CHEF COc1ccc(CSc2ccc(C#N)c(C#N)c2)cc1 95558558 YHCZXFMMLCIXRP-UHFFFAOYSA-N 280.352 3.731 30 1 CHEF CCOC(=O)[C@H](C#N)c1[nH]c2c(C)cc(Cl)cc2c1C 587624318 GREAVBQZOXIOMH-GFCCVEGCSA-N 290.750 3.608 30 1 CHEF Oc1c(/C=N/Cc2ccncc2)sc2ccccc12 18043287 NXBQPZFAKSWFHS-LICLKQGHSA-N 268.341 3.621 30 1 CHEF CN(/N=C/c1cccc2cccnc12)c1ccccc1 6375512 CZRDQXHHOBMRTG-CPNJWEJPSA-N 261.328 3.705 30 1 CHEF C=C1C[C@@]23CC[C@H]4[C@@H](CC[C@@H](O)[C@@]4(C)CO)[C@@H]2CC[C@H]1C3 1857595524 AWOMBBCGAPICRY-RMVVIVTNSA-N 290.447 3.529 30 1 CHEF C#CCN[C@H]1CCc2c(OCc3cccc(F)c3)cccc21 1857752804 AFNPPZSINPKUHO-SFHVURJKSA-N 295.357 3.615 30 1 CHEF O=C(NO)c1cc2cc(Nc3ccccc3)ccc2s1 28899951 KYKXLBKLVPPGKT-UHFFFAOYSA-N 284.340 3.764 30 1 CHEF N#Cc1cnc(C(=O)CCCCCCc2ccccc2)o1 34803667 JOWNZAGZZQQDKI-UHFFFAOYSA-N 282.343 3.922 30 1 CHEF in-vivo CC(/C=C\c1ccccc1)=C1/C(=O)C=CC[C@@H]1CC(=O)O 238785892 QDGKUOLRLQPBCX-FQMQHZFXSA-N 282.339 3.636 30 1 CHEF O/N=C1/C(c2c[nH]c3cc(F)ccc23)=Nc2cc(F)ccc21 299863895 QCOKWOKYHVIUJT-LTGZKZEYSA-N 297.264 3.759 30 1 CHEF CCCc1c(O)ccc2c1O[C@H]([C@@H](C)CCC#N)CC2=O 587470368 SWQASXKJXFTUMN-ZBEGNZNMSA-N 287.359 3.618 30 1 CHEF N#Cc1ccccc1-c1cnnc(-c2ccccc2)c1 13673494 ARJNDUZQSPLLTL-UHFFFAOYSA-N 257.296 3.682 30 1 CHEF Cc1ccc([C@@H](C#N)c2ccc(Cl)cc2)nc1C#N 95872987 POZTUEADPLOOJY-ZDUSSCGKSA-N 267.719 3.571 30 1 CHEF CO[C@@]1(C)CC[C@@H](C(C)C)[C@@H]2C=C(C)C(=O)C[C@@H]21 141239549 BTNRRZLQYKOIDQ-YXWQFLTLSA-N 250.382 3.609 30 1 CHEF COc1cc(OC)c(/C=C\C(=O)c2ccccc2)c(O)c1C 238760253 GRPOXGOHFFXQSU-KTKRTIGZSA-N 298.338 3.614 30 1 CHEF C=C[C@H](c1ccccc1)c1cc(OC)c(OC)cc1O 13431279 OFMICPOJOPRGBE-CYBMUJFWSA-N 270.328 3.727 30 1 CHEF CC(C)Oc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1 13834207 HDOMQIFKMBGCMT-YCRREMRBSA-N 298.338 3.781 30 1 CHEF CCCCCCCCCC=CCCC=C[C@H](O)[C@@H](N)CO 2356543700 RTQVJTLVVBJRJG-ROUUACIJSA-N 297.483 3.700 30 1 CHEF CCCCCCCCCC(=O)CC(=O)Nc1ncccn1 141930578 IUCPUTAMUDDMOW-UHFFFAOYSA-N 291.395 3.515 30 1 CHEF CC(=O)/C(=C(/O)c1ccccc1)c1nc2ccccc2[nH]1 101732282 UQNKSZXIMGPZFN-NXVVXOECSA-N 278.311 3.578 30 1 CHEF C=C1CC[C@@H](O)[C@]2(C)CC[C@H](CC(C)(C)OC)[C@@H]12 34565105 CYQGXILAKXOOOO-KQTLUZQSSA-N 252.398 3.545 30 1 CHEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cc(O)ccc1C 587901480 FDIHRYSNHWENCD-UHFFFAOYSA-N 272.731 3.762 30 1 CHEF Cc1nn(C(C)C)cc1C(=O)c1coc2cc(C#N)ccc12 587277909 HOMXNWHRGXTRQM-UHFFFAOYSA-N 293.326 3.621 30 1 CHEF C=C1CC[C@@H]2O[C@]2(C)CC[C@]2(COC)[C@@H]1CC2(C)C 85547308 HWUXKBPGRFANOE-WTTBNOFXSA-N 264.409 3.953 30 1 CHEF biogenic,in-vitro C=CC[C@@H]1C(=C)C(=O)N(c2ccccc2)N1c1ccccc1 299871399 YKWBWOSGDPBOIT-GOSISDBHSA-N 290.366 3.956 30 1 CHEF CCCc1c(O)ccc2c1O[C@](CC#N)(C1CCC1)CC2=O 587466578 AFMXPYMFLWTXKW-SFHVURJKSA-N 299.370 3.762 30 1 CHEF COc1cccc([C@H](C)Cc2nc3cccc(C#N)c3[nH]2)c1 587929498 BMKPWCHORZTFSQ-GFCCVEGCSA-N 291.354 3.789 30 1 CHEF C=CCN1[C@@H](C)Cn2c(=S)[nH]c3cccc(c32)[C@H]1C 27990083 HYMWHCWYQWFBTD-WDEREUQCSA-N 273.405 3.650 30 1 CHEF Cc1c/c(=N/N=C/c2ccc(F)cc2)c2cccc(C)c2[nH]1 45231178 UXSYEGUNPVPZFS-RGVLZGJSSA-N 293.345 3.859 30 1 CHEF C#CCN(C)CC(=C)c1cccc(CNc2ccccc2)c1 299844627 LUXDGSMUYQDCET-UHFFFAOYSA-N 290.410 3.877 30 1 CHEF COc1ccc(-c2ccc(O)c(/C(C)=N/O)c2)cc1C 299856759 BZMDWQDXNBKTLZ-GZTJUZNOSA-N 271.316 3.574 30 1 CHEF O=C(O)CCc1ccc(C#CCCc2ccccc2)cc1 653737798 ZNSKQVAHOOOMGL-UHFFFAOYSA-N 278.351 3.688 30 1 CHEF CCCOc1cccc(Cc2nc3cccc(C#N)c3[nH]2)c1 587778074 GRJCXCVMXXDYRP-UHFFFAOYSA-N 291.354 3.814 30 1 CHEF CC1(C)CC(=O)C(/C=N/c2cccnc2Cl)=C(O)C1 4167176 FDMCUMUOAAJZIX-CAOOACKPSA-N 278.739 3.639 30 1 CHEF CC(C)C1=Cc2cc3c(c(O)c2C(=O)C1=O)CCCC3(C)C 169648701 BOWAKGLABGHFTI-UHFFFAOYSA-N 298.382 3.811 30 1 CHEF C=CCN[C@@H]1Cc2ccccc2[C@H](c2ccccc2)C1 26508021 CVGHMODPNXTUCI-MJGOQNOKSA-N 263.384 3.909 30 1 CHEF C=C1C2=Nc3ccccc3[C@]23CCN2C[C@H]3C[C@H]1C2=CC 2356616075 RFJDTFHDUVLZOH-PJIJBLCYSA-N 276.383 3.826 30 1 CHEF CC(=O)OCC(C)=CCC[C@@H](C)[C@@H]1CCC(C)=CC1=O 2356632372 LBPHJZYAXMUWEP-ZBFHGGJFSA-N 278.392 3.838 30 1 CHEF COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)C=C3 95552524 LHHLMRGWOMWQSU-UHFFFAOYSA-N 282.339 3.736 30 1 CHEF CC[C@]1(C(=O)OC(C)(C)C)O[C@]12[C@@H](C)CCC[C@H]2C 254078440 PVUNGSLGVXBMOD-NOXHYTERSA-N 268.397 3.702 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C)ncnc1Cl 587903719 XQCNUIJHRLOLFT-UHFFFAOYSA-N 293.153 3.500 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2ocnc2c1 587906969 AYVJQVJMIMJAFP-UHFFFAOYSA-N 283.714 3.890 30 1 CHEF N#Cc1ccc(-c2csc(CCc3ccncc3)n2)cc1 587921685 RCPBOALABYBLGS-UHFFFAOYSA-N 291.379 3.862 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3c(Cl)ccnc3[nH]2)c1 587187451 HHLWNYXUKADTOS-SECBINFHSA-N 282.734 3.905 30 1 CHEF C=CCC[C@@]1(C2CC2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446468 XEPHIMHSPGFBFU-KDOFPFPSSA-N 284.355 3.558 30 1 CHEF O[S@+](N1CCCCCC1)C12CC3CC(CC(C3)C1)C2 4011538 UNAXBLOGZZJPDK-FYFWZASSSA-N 282.473 3.838 30 1 CHEF Cc1ccccc1[S@](=O)c1ccc(C#N)cc1Cl 40423864 JGPMXWJFSYEMSX-GOSISDBHSA-N 275.760 3.687 30 1 CHEF N#Cc1ccc(SCc2ccccc2)cc1C#N 95560130 DZQBBCRLXMGVGW-UHFFFAOYSA-N 250.326 3.722 30 1 CHEF C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@H]1CCC2=O)CC(=O)C=C4 253782559 OREGBAPRUJZORO-KONPQCLYSA-N 270.372 3.617 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc2[nH]ccc2cn1 587913172 JIPLDRPFLCNHSK-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF N#Cc1cc(-c2nc3cc4ccccc4cc3[nH]2)ccc1O 587187621 HPRRFCXBJHDVOK-UHFFFAOYSA-N 285.306 3.960 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2c1CCO2 587911137 KDYDBFNRNMKAMJ-UHFFFAOYSA-N 284.742 3.683 30 1 CHEF CCCCCCCCNc1cc(C)nc2ccnn12 169314437 PXNUBCNMZAKYHB-UHFFFAOYSA-N 260.385 3.810 30 1 CHEF CCCCC/C(O)=C\C(=O)CCc1ccc(O)c(OC)c1 109527665 PNKMFYBIRZAWQN-WYMLVPIESA-N 292.375 3.925 30 1 CHEF COC1=CC=C/C(=C\Nc2cc(C(C)C)c(O)cc2C)C1=O 100567667 YJHSYTHURINPDT-JLHYYAGUSA-N 299.370 3.789 30 3 CHEF O=C(/C=C/c1c[nH]c2ccccc12)c1ccc2c(c1)OCO2 53229863 QQVJYADQJMXFCW-FNORWQNLSA-N 291.306 3.793 30 1 CHEF N#Cc1cc2c(nc1NC1CCCCCC1)CCCC2=O 28967451 DLHPPYSZOSZIKC-UHFFFAOYSA-N 283.375 3.607 30 1 CHEF CC1=CC[C@@H]2[C@H](C=CC(=O)[C@@H]3C[C@H](C)[C@@H](O)[C@H]3C1)C2(C)C 2356515251 HYQOIYSTKIXETG-ICELYOSQSA-N 288.431 3.757 30 1 CHEF COc1cc(/C=C/C(=O)Sc2ccccc2)ccc1O 40918566 CBBRNCPRKBDBJH-CSKARUKUSA-N 286.352 3.733 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2nc(O)oc12 587911675 MEEILDOVKHCUDY-UHFFFAOYSA-N 299.713 3.595 30 1 CHEF Cc1cc(Cl)cc2c(C#N)c(C3CCOCC3)[nH]c12 587625010 YFXRUBXTOJYRDZ-UHFFFAOYSA-N 274.751 3.895 30 1 CHEF N#Cc1cccc(-c2cnnc(-c3ccc(F)cc3)c2)c1 13673513 JVBQCYDCVICGTQ-UHFFFAOYSA-N 275.286 3.821 30 1 CHEF Oc1ccc2ccccc2c1/C=N/N=C/c1ccccc1 1857744063 XVCLFJOXTVPECD-KVOOEGMKSA-N 274.323 3.998 30 1 CHEF CC(N[C@H](C)c1ccccc1)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356399298 RVJFEMUBLKEROV-HYSWKAIVSA-N 269.388 3.856 30 1 CHEF O=C(/C=C/c1ccccc1)CC(=O)/C=C/c1ccc(O)cc1 34031599 WMRNQEQFTDTOLL-QHKWOANTSA-N 292.334 3.647 30 1 CHEF in-vitro Cc1ccc2cc(C#N)c3nc4ccccc4n3c2c1 49807413 TYLLTEXMUNVDBR-UHFFFAOYSA-N 257.296 3.821 30 1 CHEF Cc1cccc(-c2cncn2Cc2ccc(C#N)cc2)c1 45389573 PLRIEAPRLTXNAI-UHFFFAOYSA-N 273.339 3.779 30 1 CHEF in-vivo N#Cc1c([C@H]2CCCOC2)[nH]c2ccc(F)c(Cl)c12 587630019 DGHYVMVIUVALCC-QMMMGPOBSA-N 278.714 3.726 30 1 CHEF C=C1CCC[C@]2(C)CC[C@](O)(C(C)C)[C@@H](OC(C)=O)[C@]12C 2356377684 IOGKCWCSLWPEGF-MHORFTMASA-N 294.435 3.852 30 1 CHEF C=CCN1CC[C@@]23CCCC[C@@H]2[C@H]1Cc1ccc(OC)cc13 3603498 VZKPVLVJFYZKIB-RLLQIKCJSA-N 297.442 3.940 30 1 CHEF C#C[C@]1(O)CCC2=C3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]21C 27651467 DKIQLHPGYOUWPE-VDGAXYAQSA-N 292.378 3.757 30 1 CHEF CC(=O)OC[C@@H]1C[C@]2(C)CCCC(C)(C)[C@@]2(C)[C@@H]1C=O 2356595205 XGLZSWGCQCTELV-HDEZJCGLSA-N 280.408 3.607 30 1 CHEF C=CCCCCCCCCCC[C@@H](O)C[C@@H](O)CCO 238753564 FIPYGUDYNIEMKC-SJORKVTESA-N 286.456 3.568 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(N)ccc1C 587901669 MNSLMMHOBPKPCI-UHFFFAOYSA-N 271.747 3.639 30 1 CHEF C=CCc1cccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c12 586887053 SGFRXJSVBPJXIS-ILXRZTDVSA-N 292.382 3.930 30 1 CHEF COc1ccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2c1 587191947 UXGINHZTZQLOIZ-LLVKDONJSA-N 293.326 3.583 30 1 CHEF CN1C(=S)OC(C)(C)c2cc(-c3ccc(C#N)[nH]3)ccc21 13652886 YYMJWJYHDOXJSJ-UHFFFAOYSA-N 297.383 3.540 30 1 CHEF C=CCc1cc(C(C)=O)c(O)cc1OCCCCC 13650567 IBDYTAASXOAYPU-UHFFFAOYSA-N 262.349 3.892 30 1 CHEF CCSc1c(C#N)c(-c2ccc(F)cc2)cn1C 28365990 JBUNONBANFIPRQ-UHFFFAOYSA-N 260.337 3.815 30 1 CHEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)CC)[C@H]2C 2356668209 HUSBFXYHJABOAS-XJOINEQPSA-N 290.403 3.836 30 1 CHEF C[C@@H]1C=CC(=O)[C@]2(C)CC[C@@H]3[C@@H]4[C@H](CO)CC[C@@]4(C)C[C@@]132 2356786496 ATTVWBDLSYXBEO-UFIKANAXSA-N 288.431 3.593 30 1 CHEF CCCCc1nc(Cl)c(/C=C/C(=O)c2ccc[nH]2)n1C 72113525 OSKFIQFXITUYGV-CMDGGOBGSA-N 291.782 3.640 30 1 CHEF CCCCCCCCC(=O)c1c(O)cc(C)oc1=O 95581229 BQGITTLXFNRARZ-UHFFFAOYSA-N 266.337 3.587 30 1 CHEF N#Cc1ccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2c1 587175066 PJQABJNFOMWFMY-UHFFFAOYSA-N 290.301 3.646 30 1 CHEF Cc1ccc(C(=O)/C=C/c2nc3ccc(Cl)nc3[nH]2)cc1 587966554 IXRHWYIGWZDAPW-VQHVLOKHSA-N 297.745 3.816 30 1 CHEF C=CCOCCC=C1c2ccccc2[C@H](OC)[C@@H]1C 1857623266 XNZDUOBXSCICTB-CXAGYDPISA-N 258.361 4.000 30 1 CHEF C=C1C[C@@]2(O)O[C@@]3(C[C@]2(C)C(C)C)[C@@H](C)CC[C@H]13 2356409745 QWBUANZZLINCDE-CQJMVSDSSA-N 250.382 3.502 30 1 CHEF O=C1c2c(Cl)cccc2C(=NO)c2cccc(Cl)c21 58603466 HGRAPJMDVKKEBS-UHFFFAOYSA-N 292.121 3.764 30 1 CHEF C=CCn1c(O)c(N=NC(=O)OCC)c2ccccc21 299813089 FLEOLOUMHYISPH-UHFFFAOYSA-N 273.292 3.773 30 1 CHEF C#CCN[C@@H]1CCc2c(NCc3ccccc3)cccc21 1857564327 RNNFWHVASOWEQY-LJQANCHMSA-N 276.383 3.509 30 1 CHEF CC1=C(O)[C@](C)(Cc2ccccc2Cl)SC1=O 101074577 WYPAHQAZRZTKPB-ZDUSSCGKSA-N 268.765 3.747 30 1 CHEF N#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1 28256414 GKIFAFOEYYUPML-UHFFFAOYSA-N 275.311 3.595 30 1 CHEF C=C(C(=O)O)[C@H]1CC[C@]2(C)CCCC(OC)=C2C1 2356498211 MQGSZRZXBYZSRJ-NHYWBVRUSA-N 250.338 3.518 30 1 CHEF CCC=CC[C@@H]1C(=O)C=C[C@H]1CC#CCCCCC(=O)O 2356510175 POGJZDRALWXUPR-CVEARBPZSA-N 288.387 3.753 30 1 CHEF CCCCCCCCc1cccc(O)c1C(=O)O 43706183 URXCFPXNCPBEJA-UHFFFAOYSA-N 250.338 3.993 30 1 CHEF CCc1cc(C#Cc2cc(Cl)ccc2OC)ccc1N 587901928 AJDHPDBKPREZOJ-UHFFFAOYSA-N 285.774 3.893 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(F)cccc1C=O 587914682 BIZMOPRRTLNTAD-UHFFFAOYSA-N 288.705 3.700 30 1 CHEF COc1ccc(Cl)cc1C#Cc1csc(C=S)n1 587921021 SJFMHCZISUOXEO-UHFFFAOYSA-N 293.800 3.553 30 1 CHEF CC(N[C@H](C)c1ccccc1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356399300 RVJFEMUBLKEROV-WHCBVINPSA-N 269.388 3.856 30 1 CHEF CC(C)(C)c1oncc1C(=S)Nc1ccc(C#N)cc1 26281755 WNOGVYDXZLTNLD-UHFFFAOYSA-N 285.372 3.631 30 1 CHEF CCC(=O)C(C)=C[C@H](C)[C@H](O)[C@H](C)C[C@H](C)CC 2356692021 FYSHMUOWDDFTQM-OEYIWLLWSA-N 254.414 3.981 30 1 CHEF COc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cn1 653755673 PUXMLLCCWJFPSI-FNORWQNLSA-N 273.719 3.640 30 1 CHEF Cc1ccccc1-c1[nH]c2cccc([N+](=O)[O-])c2c1C#N 587646701 HVDCGEVLRPKYLP-UHFFFAOYSA-N 277.283 3.923 30 1 CHEF N#Cc1c(-c2cccc(F)c2)[nH]c2c(C(=O)O)cccc12 587638308 WIFDKDMXYZXMRP-UHFFFAOYSA-N 280.258 3.544 30 1 CHEF C#CCCC[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2C=CC=C)N1 2356601452 WJYROBOZZPJHAD-AKHDSKFASA-N 287.447 3.574 30 1 CHEF CCC1=C[C@](CC)(C[C@H](C=CC(C)=O)CC)OC1=O 2356728946 YKBFZCLRVPKNRE-BBRMVZONSA-N 264.365 3.590 30 1 CHEF C=C[C@H](O)C=CC#CC[C@H]1O[C@H]1CCCCCCC 2356730693 AOXSLJSDFVRCQA-YESZJQIVSA-N 262.393 3.611 30 1 CHEF CC1=C/C(=N/NC(=S)NC2CCCCC2)CC(C)(C)C1 34106982 ICHDTMCIZWZFKQ-JXAWBTAJSA-N 293.480 3.906 30 1 CHEF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C#N)CC)CC2=O 587468763 JSKUCABPLJFPIM-DIFFPNOSSA-N 287.359 3.618 30 1 CHEF N#Cc1ccc2nc(CSCc3ccsc3)[nH]c2c1 587026902 NHCPMJYISITCFG-UHFFFAOYSA-N 285.397 3.929 30 1 CHEF FC(F)C(F)(F)c1nc2cccc(C(F)(F)F)c2[nH]1 587089021 HZPRFFRCPZWCAR-UHFFFAOYSA-N 286.150 3.939 30 1 CHEF O=C(/C=C/c1ccc(OC(F)(F)F)cc1)c1ccc[nH]1 1772599986 CHYAUPBLEZOXEA-VMPITWQZSA-N 281.233 3.809 30 1 CHEF O=c1c2ccccc2s[c-]1/C=N/c1ccc([N+](=O)[O-])cc1 169689998 VNYFGLHFTWZYRJ-CXUHLZMHSA-N 297.315 3.639 30 1 CHEF COc1cccc2c1CCC(=Cc1ccoc1)C2=O 1857613906 OJNAPEOCTLZKQD-UHFFFAOYSA-N 254.285 3.501 30 1 CHEF CC1(C)C[C@]2(C)O[C@H]2[C@]2(C1)N=N/C(=N/c1ccccc1)O2 263591654 MFTSRMJYWLCCSA-URAKWTSLSA-N 285.347 3.830 30 1 CHEF C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)s1 103180964 JNUIBNQPDGHESC-BDAKNGLRSA-N 284.812 3.765 30 1 CHEF CCCCC#CC#C/C=C/CCCCCC[C@@H](O)C(=O)O 64637963 WFODKHKPDSFNGB-OAGJVSPASA-N 290.403 3.526 30 1 CHEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=O)C=C3CC[C@@H]12 36461750 ZSISCNCQVRABBK-BURFUSLBSA-N 290.403 3.671 30 1 CHEF CN1CCCCC/C1=N\C(=O)Nc1cccc(Cl)c1 139148904 NRZQNOCUCDVSIY-GHRIWEEISA-N 279.771 3.776 30 1 CHEF CCCCCCCCCC(=O)/C=C1\NC(=O)[C@H](C(C)C)O1 1857586418 FVQKAGAGEXLLSE-STTHAQSSSA-N 295.423 3.709 30 1 CHEF C=CCNC(=S)N1CC[C@H]2C[C@@H]1c1c(Cl)cccc12 61924070 SINSPZZRRUNMPE-GXFFZTMASA-N 292.835 3.635 30 1 CHEF CC1(C)Cc2c(nc3cccc4c3c2CC4)[C@H](C=O)C1 587214738 XQKZGJXYELQBSD-LBPRGKRZSA-N 265.356 3.588 30 1 CHEF C=CCc1cccc2nc([C@@H]3CCCC(=O)CC3)[nH]c12 586883338 BFNBBZMMVFNTEL-CYBMUJFWSA-N 268.360 3.908 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnn(C(F)F)c1C 587914864 IEMKWYVWSBMAKO-UHFFFAOYSA-N 296.704 3.648 30 1 CHEF O=C(O)CCCC(=O)/C=C/c1ccc2ccccc2c1 64754851 NKWVJBIWWHOTRE-PKNBQFBNSA-N 268.312 3.677 30 1 CHEF C=C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)c1ccc(O)cc1C[C@H]3O 58563363 PDZYLCVFYYYPHU-RHQZKXFESA-N 284.399 3.775 30 1 CHEF O=C(/C=C/C=C/c1ccccc1)c1cc(F)ccc1O 36406787 PXFNGAKTKXJZDI-KBXRYBNXSA-N 268.287 3.984 30 1 CHEF N#Cc1ccccc1Oc1ccc(Br)cc1O 96167325 SWPZEWZJHQNNSR-UHFFFAOYSA-N 290.116 3.819 30 1 CHEF N#Cc1c(-c2ccc(F)cc2F)[nH]c2c(C(=O)O)cccc12 587637038 AQKDPHXXMVYQOX-UHFFFAOYSA-N 298.248 3.683 30 1 CHEF N#Cc1c(-c2cc(Cl)ccn2)[nH]c2cccc([N+](=O)[O-])c12 587644438 CTLZBNQAIOBIBJ-UHFFFAOYSA-N 298.689 3.663 30 1 CHEF CC(=O)O[C@@H](C)c1ccc(C#Cc2cccs2)s1 14593518 NNAZXKNFSMKXLQ-JTQLQIEISA-N 276.382 3.834 30 1 CHEF C[C@]12CCCC3=CC(=O)C=C[C@@]31Oc1ccccc1C(=O)C2 203766119 KNOHXHQYZOKHBF-RTBURBONSA-N 294.350 3.646 30 3 CHEF C=CCc1cc(-c2cc(C=O)ccc2O)ccc1OC 28971132 UNUXJXJQNIRFQB-UHFFFAOYSA-N 268.312 3.609 30 1 CHEF C=CCC1(O)CCC(c2ccc(Cl)cc2)(N(C)C)CC1 27327765 MHPOUDSXGZREAG-UHFFFAOYSA-N 293.838 3.978 30 1 CHEF CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1CC=O 2356818266 DSEOMGZLHGEUMX-HBUWYVDXSA-N 296.414 3.702 30 1 CHEF CSc1ccc(/C=C/C2=CC(=O)C(C)(C)O2)cc1 34463730 HGLSVTBKYWWPNE-QPJJXVBHSA-N 260.358 3.684 30 1 CHEF O=C1/C(=C/C#Cc2ccccc2)COc2ccc(Cl)cc21 82150699 PIHSKHGGILPDNP-RIYZIHGNSA-N 294.737 3.893 30 1 CHEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H]5O[C@H]5C[C@@]43C)[C@@H]1CC[C@@H]2O 40423776 ZOAWUHAWUQAFKP-VSDVARSQSA-N 290.447 3.767 30 1 CHEF C=C[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587816195 VEDIORSSSWFVLO-AMIZOPFISA-N 284.172 3.524 30 1 CHEF N#Cc1c(-c2ccccc2F)[nH]c2cc(F)ccc12 587634609 MIIYKKGWPPKQLQ-UHFFFAOYSA-N 254.239 3.985 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(CN(C)C)cc1 587905827 JZQXXNIMUKXGND-UHFFFAOYSA-N 299.801 3.810 30 1 CHEF N#Cc1nc(Cl)cc2nc(C3(F)CCCCC3)[nH]c12 587131819 VBIXOKLOYWGPCG-UHFFFAOYSA-N 278.718 3.612 30 1 CHEF Fc1cccc(F)c1C#Cc1ccc2ncccc2c1 1857774269 IIUNPEPSNXZGFQ-UHFFFAOYSA-N 265.262 3.913 30 1 CHEF C#CCN[C@@H]1CCc2c(NCc3cccc(C)c3)cccc21 1857549426 DDOPCALFDQASTE-HXUWFJFHSA-N 290.410 3.817 30 1 CHEF CC(C)(C)N/C(=N\c1nccs1)Nc1ccccc1 26153313 WDAFWMXJVMRXAQ-UHFFFAOYSA-N 274.393 3.631 30 1 CHEF CCCCCCCCCC[C@@H](O)CC(=O)OCC 95626039 LOFDGMSAUOHYLH-CQSZACIVSA-N 258.402 3.831 30 1 CHEF in-man C=CCNC(=O)c1cccnc1NC(C)(C)CCCCC 299839010 PHECNFUVHNIITG-UHFFFAOYSA-N 289.423 3.768 30 1 CHEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H](C#N)CCCC1(C)C 587387460 PZEHLWGHQWDQGZ-SGTLLEGYSA-N 298.386 3.631 30 1 CHEF N#Cc1cc(Cl)c2nc(-c3ccc(F)cc3C#N)[nH]c2c1 587158498 ZFDYQJAMEKVLPZ-UHFFFAOYSA-N 296.692 3.766 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cncnc1C(C)C 587903749 YBYGETDIWLUHIU-UHFFFAOYSA-N 286.762 3.662 30 1 CHEF CCn1nc(C)c(C#Cc2cc(Cl)ccc2OC)c1C 587902984 UBWXBHXITOVVCD-UHFFFAOYSA-N 288.778 3.582 30 1 CHEF C=C(C=C[C@@H](CCC(C)=O)C(C)C)CCC(=O)O 2356691135 YHPXMAOELHYYDQ-AWEZNQCLSA-N 252.354 3.605 30 1 CHEF CC[S@@+]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 31872306 WDWTYZXDZOTJJA-LJQANCHMSA-O 274.409 3.710 30 1 CHEF O=C1C=CC(=O)c2cc3cc4ccccc4cc3cc21 34256119 BAQTXHFYWBUHBL-UHFFFAOYSA-N 258.276 3.928 30 1 CHEF in-vitro CCCCCCC[C@@H]1OC(=O)Cc2cc(O)cc(O)c21 49757016 UBUGNGHURFYFHC-AWEZNQCLSA-N 278.348 3.599 30 1 CHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)cnc2[nH]1 587190587 KCTSCECUTYMBCD-VIFPVBQESA-N 298.733 3.623 30 1 CHEF CCCc1c(O)ccc2c1O[C@](CC)([C@@H](C)S)CC2=O 587492187 NLMPETGYHWMKNW-HWPZZCPQSA-N 294.416 3.777 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]ccc2n1 587913159 IVTWTSLSFAJQKS-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF C(#Cc1cc(-c2nc3cccnc3[nH]2)co1)c1ccccc1 586900647 CRXPMXVNUQGZTB-UHFFFAOYSA-N 285.306 3.618 30 1 CHEF N#Cc1ccc2c(C(=O)c3cc(F)cc(F)c3)coc2c1 587278968 YANNUNSFLWOLKY-UHFFFAOYSA-N 283.233 3.814 30 1 CHEF CC(=O)N(O)[C@@H](C)c1ccc(OCCc2ccccc2)cc1 13738941 VZUBJHUWPDQMJF-AWEZNQCLSA-N 299.370 3.607 30 1 CHEF C=CCc1c(C)nc(C)nc1/N=N/Cc1ccccc1O 169691635 XMIZGHFUXLWANO-LVZFUZTISA-N 282.347 3.811 30 1 CHEF Clc1cccc(/C=N/N=c2\cc[nH]c3ccccc23)c1 45323361 AHTBHFHBLSJBPS-YBFXNURJSA-N 281.746 3.756 30 1 CHEF Cc1c(N[C@@H]2CCCC[C@@]2(C)O)ccc(C#N)c1Cl 145434721 LRQSPCAZHXKTHC-UKRRQHHQSA-N 278.783 3.626 30 1 CHEF Cc1cc(O)c(C(C)C)cc1/N=C/c1cccnc1 95593101 KVVIPQDCZACOGS-VCHYOVAHSA-N 254.333 3.970 30 1 CHEF CC(C)[C@](O)(c1ccc(C#N)c(Cl)c1)C(F)(F)F 653914367 JUUXHAPTFRLEKJ-NSHDSACASA-N 277.673 3.618 30 1 CHEF C=CC(C)(C)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587954471 WHXCCDHXIKYCCJ-UHFFFAOYSA-N 292.386 3.858 30 1 CHEF Cc1ccnc2[nH]c(-c3cccc([C@@H](C)C#N)c3)nc12 587187848 LWNKSRMZDYLNPZ-NSHDSACASA-N 262.316 3.560 30 1 CHEF COc1cccc2c1CCC(=Cc1ccco1)C2=O 1857596789 REMKWVRLCSCAQL-UHFFFAOYSA-N 254.285 3.501 30 1 CHEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@@H]5O[C@@H]5CC[C@]34C)[C@@H]1CCC2=O 13674170 ALHYGULCJHAJFX-CWBKUMBBSA-N 288.431 3.976 30 1 CHEF O=C1/C(=C/c2ccc(O)cc2)CC[C@H]1CNc1ccccc1 17223998 VBRBKBFKWVQYLK-STTHAQSSSA-N 293.366 3.867 30 1 CHEF Cc1ccc2[nH]c(C)c/c(=N\N=C\c3cccc(F)c3)c2c1 45303032 WNFVKLDPRSAYDW-RGVLZGJSSA-N 293.345 3.859 30 1 CHEF N#Cc1cc(F)ccc1-c1nc2c(F)c(F)c(F)cc2[nH]1 587157442 LTVBKVMESZSQKU-UHFFFAOYSA-N 291.207 3.658 30 1 CHEF N#Cc1ccc2c(C(=O)c3ccsc3)coc2c1 587279541 KQRTUKPHKAHALV-UHFFFAOYSA-N 253.282 3.597 30 1 CHEF C=C(C)C=COc1ccc(C=CCOC(C)=O)cc1OC 2356524648 AGOGNHHFRNXYEU-UHFFFAOYSA-N 288.343 3.740 30 1 CHEF N#Cc1c(O)nsc1Nc1cc(Cl)cc(Cl)c1 34802617 FEVQJBQBONBSEC-UHFFFAOYSA-N 286.143 3.771 30 1 CHEF N#Cc1ccc(/C=N/Nc2ccnc3ccccc23)cc1 84711368 QYJXTXKDWVWISC-UDWIEESQSA-N 272.311 3.552 30 1 CHEF N#Cc1ccccc1[C@@H](C#N)/N=N/c1ccc([N+](=O)[O-])cc1 95592544 LPZBYVZWFFJWTC-AMGRQBIBSA-N 291.270 3.815 30 1 CHEF Cc1ccc([C@]2(COCC(C)C)CO2)c(OCC(C)C)c1 238762844 VLVAXURMCCHFLL-SFHVURJKSA-N 292.419 3.928 30 1 CHEF CC#Cc1nc2cccc(OCc3ccccc3)c2[nH]1 587953978 XTFPYKCDPKMKMD-UHFFFAOYSA-N 262.312 3.513 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(O)c2ccoc12 587911806 SBJORUFFJDUGPL-UHFFFAOYSA-N 299.713 3.595 30 1 CHEF COc1ccc(Cl)cc1C#Cc1n[nH]c2ccc(C)cc12 587913076 GWXKRDNNGUVDDE-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF C=CCc1[nH]c2cc(F)ccc2c1NC(=O)OCC 587635134 HNDMZVUXAPJNAA-UHFFFAOYSA-N 262.284 3.604 30 1 CHEF C=CCN(C)[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1 27420806 IFINZBGVEALRFP-RTBURBONSA-N 279.383 3.567 30 1 CHEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)(O)CC[C@]21C 2356759077 HBRFKORKLCCQOQ-FIAHSWLMSA-N 292.419 3.765 30 1 CHEF CCCCCCCCNC1=CC(=O)C(C(C)(C)C)=CC1=O 653870702 ILJJOWXMXADMLL-UHFFFAOYSA-N 291.435 3.945 30 1 CHEF CC(=O)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C 14443009 VFISUJDCZMSIKT-QNPHLTMISA-N 274.404 3.987 30 1 CHEF CC1(C)CC(=O)C(=C/C=C/c2ccc(F)cc2)C(=O)C1 169323955 VHKZDXYXTGRMEW-ONEGZZNKSA-N 272.319 3.724 30 1 CHEF Cc1nc(C)c(/C=C/C(=O)/C=C/c2ccc(F)cc2)nc1C 1857568578 SKLXODHSKVQMSD-GOKBKIRCSA-N 296.345 3.837 30 1 CHEF CC1=C(CCC(F)(F)F)C(=O)c2ccccc2C1=O 1857602720 MPMKGQWYNOGDQO-UHFFFAOYSA-N 268.234 3.725 30 1 CHEF Cn1c(=O)ccc2c(NC/C=C/C#CC(C)(C)C)cccc21 29236806 BIUJATDRWCDYGA-FNORWQNLSA-N 294.398 3.556 30 1 CHEF Oc1[nH]nc(-c2ccccc2)c1/C=N/c1ccccc1 102578688 BGXXFAFONKWDRW-GZTJUZNOSA-N 263.300 3.533 30 1 CHEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC(=O)O 2356510328 VJFQWFRGXBGQMI-SRCQZFHVSA-N 276.376 3.605 30 1 CHEF C=C[C@]1(CO)C=C2[C@H](O)C[C@@H]3C(=C)CCC[C@]3(C)[C@H]2CC1 2356524544 IUZINAVFFVNRAB-UURKPOQGSA-N 288.431 3.615 30 1 CHEF C=CC[C@@]1(C)C[C@@]2(C)C[C@H](Cc3ccccc32)N1C 40373549 SXRFGJMBHBYIEE-JQHSSLGASA-N 255.405 3.929 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)cn1 587917953 WPMXOHHARJWYTO-UHFFFAOYSA-N 296.128 3.936 30 1 CHEF C=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccccc1)O2 1857651760 BQWQLIDOIRDFRG-OAHLLOKOSA-N 296.322 3.533 30 1 CHEF N#Cc1ccc2c(c1)[C@H]1CN(Cc3ccccc3)C[C@@H]1CC2 26182188 NKONARVCMJMDHP-ICSRJNTNSA-N 288.394 3.720 30 1 CHEF CCO[C@@H]1OC(O)=C(Cl)/C1=N/c1ccc(C)c(C)c1 103707667 MSJXLYWWOPGJOW-IZCBMXNHSA-N 281.739 3.735 30 1 CHEF CN(O)C(=O)c1ccc(CCCCc2ccccc2)cc1 26747319 BNUQGFGWOKQQNS-UHFFFAOYSA-N 283.371 3.713 30 1 CHEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@@H]12 196659999 ZSISCNCQVRABBK-JOCBIADPSA-N 290.403 3.671 30 1 CHEF C=C(C(C)=O)C(=C\c1cccc(C)c1N)/C(=C/O)CC 473083692 PGYKSKQMELEDRI-KWHSPZGRSA-N 271.360 3.958 30 1 CHEF Cc1ccc(OCc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 587565616 NGBPKNPLWZGFCG-UHFFFAOYSA-N 297.745 3.975 30 1 CHEF CNCc1cc(C#Cc2cc(Cl)ccc2OC)cs1 587918770 IIWPEWZNOPLOND-UHFFFAOYSA-N 291.803 3.529 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C)N)s1 587920278 BVDGIIZCWIIMEB-SNVBAGLBSA-N 291.803 3.830 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(F)c1 587916518 NVQMTSPHQZDANT-UHFFFAOYSA-N 276.694 3.593 30 1 CHEF CCCCC[C@]1(C)C=C(c2ccc(C)cc2)[C@@H](C#N)C(=O)N1 1772635959 STMFTJJNTRJQHT-IEBWSBKVSA-N 296.414 3.987 30 1 CHEF CCN(CC)CCC#Cc1ccc(CN2CCCCC2)cc1 38387516 PTFIENMCHFMYSY-UHFFFAOYSA-N 298.474 3.756 30 1 CHEF C=CCCCCCCCC[C@H](O)/C=C1/C=CC(=O)O1 220019441 ZILUHCQIRKRPBY-RHIYTYFCSA-N 264.365 3.651 30 1 CHEF Cc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1 96270396 MIGPPTICIDJWPN-UHFFFAOYSA-N 282.314 3.551 30 1 CHEF C[C@]1(CCCC=O)CC(=O)c2ccc3c(c2O1)CCCC3 587525214 QZENISHYLKHCOU-SFHVURJKSA-N 286.371 3.659 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)cc1N 587914818 DFVQUAWBJGJJQE-UHFFFAOYSA-N 293.700 3.609 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](C)O 587901727 PBKJYSOCNZNVGF-LBPRGKRZSA-N 286.758 3.802 30 1 CHEF N#CCCCCC#CC#CC#CCCCCCCC#N 1857613600 URGAWGKHURDNMC-UHFFFAOYSA-N 264.372 3.945 30 1 CHEF COc1ccc(/C=C/C(=O)c2ccc(N)cc2)c(Cl)c1 103172454 XSSQSJLCSZKCFG-WEVVVXLNSA-N 287.746 3.827 30 1 CHEF CCCCCC[S@](=O)C1=CC(=O)c2ccccc2C1 95589104 TYZJGTWFJNODRH-LJQANCHMSA-N 276.401 3.638 30 1 CHEF C=CCC(C)(C)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587954535 YZVNDNGRVMXIQH-UHFFFAOYSA-N 284.338 3.741 30 1 CHEF CCc1cc(C#Cc2ccc3ccccc3n2)ccc1O 1772639336 KCMOWKFYRSTJFL-UHFFFAOYSA-N 273.335 3.903 30 1 CHEF CCCCCCCCc1cn(-c2ccc(O)cc2)nn1 103275247 MZSCOUBLAZADTI-UHFFFAOYSA-N 273.380 3.876 30 1 CHEF COc1ccccc1C(=O)/C=C/c1ccc(N(C)C)cc1 29560037 ASYSGYDCQSIASV-JLHYYAGUSA-N 281.355 3.657 30 1 CHEF CC1=C2c3ccc(O)cc3C[C@@]2(C(C)C)CCC1=O 34633775 MBDRSPSBVPDEDE-QGZVFWFLSA-N 256.345 3.727 30 1 CHEF O=C(O)C[C@@H]1CCc2cc(C#Cc3ccccc3)ccc21 95593674 DSBFXRLZUZXFQQ-KRWDZBQOSA-N 276.335 3.591 30 1 CHEF Cc1cc(Cl)cc2nc(-c3cnc(C#N)s3)[nH]c12 587021085 JAJVJDZGHQHSEY-UHFFFAOYSA-N 274.736 3.520 30 1 CHEF CC(C)(C)C#Cc1ccc(OCCCc2c[nH]cn2)cc1 13781540 UVWAQCYBVJLCAG-UHFFFAOYSA-N 282.387 3.819 30 1 CHEF CN(O)C(=O)/C=C/c1ccc2ccc3ccccc3c2c1 28098571 IPSMBZZRHPTXDJ-YRNVUSSQSA-N 277.323 3.854 30 1 CHEF in-vivo C=C1[C@H]2C[C@@]3(C[C@H]1OC(C)=O)[C@@H](C)CC[C@@H]3C2(C)C 2356340660 UTZBRSREMTWJBB-UOKUXNNISA-N 262.393 3.957 30 1 CHEF C[C@@H]1CCCC[C@H]1/N=C/C1=C(O)CC(C)(C)CC1=O 6530829 LYFFYFZYWNKPRZ-MXNRISGCSA-N 263.381 3.837 30 1 CHEF CC(C)(C)/[N+]([O-])=C/c1c[nH]c(-c2ccc3ccccc3c2)n1 26277420 NPJOZLSGLTYEKU-MTJSOVHGSA-N 293.370 3.958 30 1 CHEF CC(=O)C1=CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]3CC[C@H](O)CC3=CC[C@H]12 2356631240 WCOGCXNOODOZBU-DOSMIGLWSA-N 286.415 3.655 30 1 CHEF O=C1C=CCc2ccc(O)c(c2)-c2cc(ccc2O)CCC1 2356639907 INUZWPPMWHOADU-UHFFFAOYSA-N 294.350 3.769 30 1 CHEF CC(C)(C)/N=C(\NC#N)Nc1c(Cl)cccc1Cl 33855202 FRSUSTKLHWBNNY-UHFFFAOYSA-N 285.178 3.630 30 1 CHEF C#Cc1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1 586879896 LCNKAPXDODULMZ-UHFFFAOYSA-N 252.704 3.865 30 1 CHEF N#Cc1c([C@@H]2CCCOC2)[nH]c2ccc(F)c(Cl)c12 587630018 DGHYVMVIUVALCC-MRVPVSSYSA-N 278.714 3.726 30 1 CHEF C#CCN1CCC(/C=C\c2ccc(F)cc2Cl)CC1 1857545651 BZQYNPRVWNVUGR-ARJAWSKDSA-N 277.770 3.838 30 1 CHEF COc1ccc2c(c1)C(=O)C(=Cc1ccoc1)CC2 1857578228 WEEQFPCSDSILGD-UHFFFAOYSA-N 254.285 3.501 30 1 CHEF CCCCC[C@@]1(C)C/C(=N/O)c2ccc(O)cc2O1 13493158 OUGSIQMWBKBKMT-WSTOHFRZSA-N 263.337 3.692 30 1 CHEF CN(C)c1ccc(NC(=O)CCCCCCS)cc1 13609360 XFKMJBIKJNMNPU-UHFFFAOYSA-N 280.437 3.571 30 1 CHEF CCCCCCCCC1=CC[C@@H](CN(C)C)C1=O 1618762 SVBKDBSXURUROR-HNNXBMFYSA-N 251.414 3.814 30 1 CHEF CCCC[C@@]12C[C@@]1(C#N)C(=O)Nc1ccc(Cl)cc12 101055287 RLPQCZRRUVMDKL-LSDHHAIUSA-N 274.751 3.634 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(N)c1 587901936 APQCRLWKXVMBPM-UHFFFAOYSA-N 292.165 3.984 30 1 CHEF N#Cc1cccc2nc(-c3coc4cc(F)ccc34)[nH]c12 587175600 VAYDKQJZNHVDGW-UHFFFAOYSA-N 277.258 3.987 30 1 CHEF O=[N+]([O-])c1ccc(/C(Cl)=N/Nc2ccccc2)cc1 5933803 SBJHMUCWWOHVTD-SSZFMOIBSA-N 275.695 3.607 30 1 CHEF CCCCCCCOc1nccnc1C1=CCCN(C)C1 36289061 UQZMKKLWLSJBQB-UHFFFAOYSA-N 289.423 3.545 30 1 CHEF CCOC(=O)[C@@]1(CCCc2ccc(Cl)cc2)OC1(C)C 40631545 BAGUXWMXLMTJDS-MRXNPFEDSA-N 296.794 3.773 30 1 CHEF Cc1cccc(C#CC=C2CCN(c3ccccc3)CC2)n1 141182110 PGDZTLDIKMARHN-UHFFFAOYSA-N 288.394 3.968 30 1 CHEF CNc1cccc2ccc(/C=C/C(=O)c3ccncc3)nc12 141243487 WXLNZNPJUDSBGR-BQYQJAHWSA-N 289.338 3.568 30 1 CHEF N#Cc1ccc2c(C(=O)c3ccc(F)cc3F)coc2c1 587278911 WQGSXBCAZZQYER-UHFFFAOYSA-N 283.233 3.814 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2ncncc12 587911512 UVSQPKPOULKLQE-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF CC(=O)N(O)c1ccc(/C=C/c2ccccc2)cc1 5196752 RWXNJPBIVZZSQA-BQYQJAHWSA-N 253.301 3.599 30 3 CHEF C=CCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1 13741753 DBGOPRYLVZPMHQ-MRXNPFEDSA-N 296.414 3.736 30 1 CHEF C#C[C@@]1(O)CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]21C 9212324 BFPYWIDHMRZLRN-USYVTKNRSA-N 296.410 3.613 30 1 CHEF world C=C(Cc1ccc(O)cc1)C(=C)c1ccc(OC)cc1O 33833975 XSQPGNZQUULFCC-UHFFFAOYSA-N 282.339 3.919 30 1 CHEF biogenic,in-vitro COc1ccc(OC)c(/C=C/C2=CC(=O)[C@H]3C[C@@H]2C3(C)C)c1 96931806 VGRJKCZLWYDQTM-DZEZYYDTSA-N 298.382 3.888 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c2ccccc2nn1C 587911665 LTOXFPQTNFMDHT-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccncc1Cl 587902629 IZQPRZSUDGBOIP-UHFFFAOYSA-N 278.138 3.797 30 1 CHEF Cc1c(Cl)ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c12 587249054 HWGYPAHDGJJICW-UHFFFAOYSA-N 282.734 3.646 30 1 CHEF N#Cc1c(-c2ccc(F)cc2)[nH]c2cccc([N+](=O)[O-])c12 587646038 QWRAWFIMNVMIBO-UHFFFAOYSA-N 281.246 3.754 30 1 CHEF Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc(C#N)cc3[nH]2)cc1 586893988 XDQDGVXIARFXJC-YVEFUNNKSA-N 291.354 3.580 30 1 CHEF COc1cccc(C2=CC(=O)C[C@@H](c3ccco3)C2)c1 12480412 BEXDWCVQYNYDJH-AWEZNQCLSA-N 268.312 3.818 30 3 CHEF C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)s1 103180959 JNUIBNQPDGHESC-RKDXNWHRSA-N 284.812 3.765 30 1 CHEF CCCCCCCCNc1ccc(F)c(C(N)=O)c1F 1857608796 JRMIMOKOVUAACJ-UHFFFAOYSA-N 284.350 3.836 30 1 CHEF CSc1ccc(C(=O)/C=C/c2ccncc2)cc1 13602143 PXIPTJVQLLSREI-FARCUNLSSA-N 255.342 3.700 30 1 CHEF CC(=O)N(O)c1ccc(/C=C2\C=Cc3ccccc32)cc1 36381101 WDABSYXWRQHFJM-FOWTUZBSSA-N 277.323 3.996 30 1 CHEF O=C(/C=C/c1ccco1)c1ccc(-n2cccc2)cc1 653786547 RMSWIINIAJALGJ-MDZDMXLPSA-N 263.296 3.966 30 1 CHEF Cc1ccccc1C(=O)c1coc2cc(C#N)ccc12 587279429 SWKSWBCGVYFYBF-UHFFFAOYSA-N 261.280 3.844 30 1 CHEF O=C(/C=C/C=C/c1ccccn1)/C=C/C=C/c1ccccn1 1857599478 IBWNTFZHEYOIIX-NGWTZUENSA-N 288.350 3.885 30 1 CHEF C=CC[C@H]1CO[C@](CC)(CC(=O)O)c2[nH]c3ccccc3c21 26281404 ZUDLPGZGCYATGT-KPZWWZAWSA-N 299.370 3.938 30 1 CHEF C#C[C@H]1CCC[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1 587485965 WKUXRFCKAWNJPE-ORAYPTAESA-N 298.382 3.872 30 1 CHEF C=CCC[C@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1 587406464 RGLAFNLIQRUQRS-QGZVFWFLSA-N 271.360 3.657 30 1 CHEF CN1CCCC1=NCCCCc1c[nH]c2ccccc12 1857536578 GRUHLZKBUXIBID-UHFFFAOYSA-N 269.392 3.615 30 1 CHEF CCCC[C@@H](C=O)NC(=O)O[C@@H](C)CC1CCCCC1 27095011 CABJFQPQQUDNAL-ZFWWWQNUSA-N 283.412 3.829 30 1 CHEF C[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](C#N)C(C)(C)C 103178074 KBBUHVAFLHHTIM-BXUZGUMPSA-N 292.810 3.573 30 1 CHEF CC1=C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@@]3(C)C2=CC1=O 2356429571 AJHWPFYAIBXMKJ-BMGDILEWSA-N 274.404 3.799 30 1 CHEF C/C(=N/N=c1/[nH]c(-c2ccc(C)cc2)cs1)c1ccco1 66102518 FABYHGWSMPCBBC-PDGQHHTCSA-N 297.383 3.970 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C#N)oc1C 587903247 AZUKCAZNUNFMPC-UHFFFAOYSA-N 271.703 3.522 30 1 CHEF CN1C[C@@H](CC#N)C[C@H]2c3cccc4[nH]c(Cl)c(c34)C[C@@H]21 5700050 JKAHWGPTNVUTNB-WBIUFABUSA-N 299.805 3.695 30 1 CHEF in-vitro C=CCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12 13583686 XQORYXRHJJULMI-UHFFFAOYSA-N 267.284 3.635 30 1 CHEF in-vivo CCCCC1=C(c2ccc3c(c2)OCO3)/C(=N/O)CC1 38213389 ONORFHKSVUKLIX-GHRIWEEISA-N 273.332 3.983 30 1 CHEF CCCC[C@]12C[C@@]1(C#N)C(=O)Nc1ccc(Cl)cc12 34821507 RLPQCZRRUVMDKL-HUUCEWRRSA-N 274.751 3.634 30 1 CHEF CCCCN(CC#N)Cc1coc(-c2ccc(C)cc2)n1 72100935 CFAKKCDWPXQSDM-UHFFFAOYSA-N 283.375 3.776 30 1 CHEF CC1=C(CC(C)(C)O)C(=O)[C@@]2(C)CCC[C@]2(C)C1 45285533 WZZYQRAVLUJPDZ-HZPDHXFCSA-N 250.382 3.633 30 1 CHEF C/C1=C/C[C@H]2[C@@H](/C=C/C(=O)[C@@H]3C[C@H](C)[C@H](O)[C@@H]3C1)C2(C)C 238784697 HYQOIYSTKIXETG-MPVXOSGRSA-N 288.431 3.757 30 1 CHEF CSc1cc(-c2cccc(Cl)c2)nc(O)c1C#N 299863382 LBQTWIRKFMTMEY-UHFFFAOYSA-N 276.748 3.701 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccnc1SC 587919672 SYUUBPMJWLXGGE-UHFFFAOYSA-N 289.787 3.865 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(F)cc1C 587917868 UMJLLSMPQXPTCV-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF C#Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904139 CHPRDQOZEAJSIQ-UHFFFAOYSA-N 266.727 3.730 30 1 CHEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@]2(C)[C@H](O)CC[C@H]12 1857564465 AZYYCHFCXKSJMA-WXJALIKYSA-N 286.415 3.655 30 1 CHEF CC(C)c1ccc(NC(=S)N/N=C\c2ccccn2)cc1 8567130 YXUXXBRXOSFJOA-WQRHYEAKSA-N 298.415 3.526 30 1 CHEF COc1cccc(OC)c1C(=O)/C=C/c1ccccc1F 29053680 QYRCNDQBWLGAHI-ZHACJKMWSA-N 286.302 3.739 30 1 CHEF CCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1 72121404 SYQUWJNQAJOGIS-UHFFFAOYSA-N 297.507 3.826 30 1 CHEF Cc1ccc(C(=O)/C=C/c2ccc3c(ccc[n+]3[O-])c2)cc1 72118661 XPJJDUMZZQTHMV-YRNVUSSQSA-N 289.334 3.678 30 1 CHEF CCCCOc1ccc(NC(=O)ON=C(C)C)cc1 45366522 DFYKIRMDPFHHCI-UHFFFAOYSA-N 264.325 3.810 30 1 CHEF in-vivo CC[C@@](O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F 653876706 VAVXNTLZPNGTDJ-SNVBAGLBSA-N 297.198 3.737 30 1 CHEF CCCCCCCCCC[C@@H]1C[C@]2(CCCO2)NC(=N)N1 1772628887 NODTXKHXBIVQCH-NVXWUHKLSA-N 295.471 3.910 30 1 CHEF C=CCCCC/C=C/C=C/C#CC#C/C=C/COC(C)=O 15269656 SSVVJPYTBYRAMR-LXIBMNCBSA-N 282.383 3.971 30 1 CHEF C[C@@H]1CC[C@H]([C@H](C)CCC=O)c2cc(C(=O)O)cc(O)c21 2356866602 WGIQBOFATIABOV-NQBHXWOUSA-N 290.359 3.687 30 1 CHEF O=C(CCC1CCCCC1)O/N=C/c1ccc(O)cc1 34633615 CDPOXPCPZUVPNH-SFQUDFHCSA-N 275.348 3.630 30 1 CHEF Cc1c/c(=N/N=C/c2cccc(F)c2)c2cc(F)ccc2[nH]1 45189898 GAXYAGZXMFPIMD-KEBDBYFISA-N 297.308 3.689 30 1 CHEF N#Cc1c(C2CCOCC2)[nH]c2cc(Cl)c(F)cc12 587630307 ISOGGFFPDNWJHN-UHFFFAOYSA-N 278.714 3.726 30 1 CHEF N#Cc1ccc2occ(-c3ccc4c(c3)OCO4)c2c1 1857554805 BHUUYDXZAVASOV-UHFFFAOYSA-N 263.252 3.700 30 1 CHEF C#CCN1CCC(/C=C\c2ccc(Cl)cc2)CC1 1857596970 XBCYFUCWFJDYFA-ARJAWSKDSA-N 259.780 3.698 30 1 CHEF C#CCN[C@H]1CCc2c(NCc3ccccc3)cccc21 1857564326 RNNFWHVASOWEQY-IBGZPJMESA-N 276.383 3.509 30 1 CHEF Cc1nccc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc12 586901060 INVRAGSRGFDAPO-UHFFFAOYSA-N 299.333 3.926 30 1 CHEF C=C(C)[C@H]1Cc2c(cc(O)c3[nH]c4ccccc4c23)C(=O)O1 13398943 ZIULAOJCWJBSFK-OAHLLOKOSA-N 293.322 3.684 30 1 CHEF C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCCC#N 100871192 ZBXVPKYRDYUGBD-ZOCIIQOWSA-N 298.430 3.610 30 1 CHEF CC1=C(O)[C@@](C)(Cc2ccccc2Cl)SC1=O 101074574 WYPAHQAZRZTKPB-CYBMUJFWSA-N 268.765 3.747 30 1 CHEF N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccncc3)c2n1 40953189 GNQCLFQBQPEDAE-UHFFFAOYSA-N 297.321 3.559 30 1 CHEF C=CCOc1cc(Cl)c(Cl)cc1[C@H]1C[C@@H]1CN 653709075 XBBMERNHJCGAJW-BDAKNGLRSA-N 272.175 3.620 30 1 CHEF N#CC[C@@]1(C(F)F)NCCc2cc(-c3ccccc3)ccc21 962667962 NNUMBTSYEPIDQX-GOSISDBHSA-N 298.336 3.873 30 1 CHEF CC1=C2[C@H](C)Cc3cc(Cl)ccc3N2CCC1=O 13813851 ACIILYWZPSMNPS-SECBINFHSA-N 261.752 3.585 30 1 CHEF Clc1ccc2c(N/N=C/c3ccncc3)ccnc2c1 6889313 JHFOSLJHMMHXIG-VXLYETTFSA-N 282.734 3.729 30 1 CHEF CCC1=C[C@](CC)(C[C@@H](C=CC(C)=O)CC)OC1=O 2356728947 YKBFZCLRVPKNRE-CJNGLKHVSA-N 264.365 3.590 30 1 CHEF CCCCCCC[C@H]1OCc2c(ccc(O)c2O)C1=O 2356838044 LPPCJEWAWJFATQ-CQSZACIVSA-N 278.348 3.540 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(C)c1N 587899850 IGHIOMJMNAXCQY-UHFFFAOYSA-N 285.774 3.947 30 1 CHEF C#C[C@]1(C2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587522823 HHSRSZIVKPTIKT-LJQANCHMSA-N 280.367 3.703 30 1 CHEF N#Cc1c(-c2cccc3c2OCCO3)[nH]c2cccc(F)c12 587635214 IKAWVAYSBKUUPW-UHFFFAOYSA-N 294.285 3.617 30 1 CHEF CC1=C2CCc3cc(-c4ccco4)ccc3N2CCC1=O 13580706 HCUDSRVNBFSULK-UHFFFAOYSA-N 279.339 3.946 30 1 CHEF CC(C)C[C@H]1c2c(-c3ccccc3)n[nH]c2OC(=N)[C@@H]1C#N 169689715 WNJBRHVTEQKRRI-CHWSQXEVSA-N 294.358 3.716 30 1 CHEF CCCCCCCCOC(=O)Cc1ccc(O)c(OC)c1 38157253 VHRNEYGNJFZGQI-UHFFFAOYSA-N 294.391 3.847 30 1 CHEF CC1CCN(CC#CCCC2SCCCS2)CC1 29334800 NQABEGUBCVCURH-UHFFFAOYSA-N 283.506 3.698 30 1 CHEF CCCCCCCCC1=CC[C@H](CN(C)C)C1=O 73373065 SVBKDBSXURUROR-OAHLLOKOSA-N 251.414 3.814 30 1 CHEF C[C@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)cc1 103181143 JXOKMANZTQHBGF-GWCFXTLKSA-N 278.783 3.703 30 1 CHEF C=CCCCCCCCCCC=C1C[C@@H](O)COC1=O 2356659653 MMUHBPKOTCFYFO-MRXNPFEDSA-N 280.408 3.918 30 1 CHEF Cc1cccc(C#CCNc2cccc(Cl)c2)n1 38147834 MVPLBDJUPQSJKZ-UHFFFAOYSA-N 256.736 3.507 30 1 CHEF N#Cc1cc(F)ccc1-c1nc2c(cnc3ccccc32)[nH]1 587158488 NEAOHQNBCPNSGO-UHFFFAOYSA-N 288.285 3.789 30 1 CHEF CCCCCCCc1[nH]c2ccccc2c(=O)c1N 169308221 WODHYOQCLAXAOV-UHFFFAOYSA-N 258.365 3.623 30 1 CHEF N#Cc1ccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)cc1 103220873 HSUZTRWPQXVVPI-WQRHYEAKSA-N 287.318 3.625 30 1 CHEF C=CCCCCC=CC=CC#CC#CC=CCC=O 2356643921 MAJQQFCQWVRQAH-UHFFFAOYSA-N 252.357 3.997 30 1 CHEF CCCC=CC(=O)CCc1ccc(OC)c(OC)c1 2356730541 PULFPMORKMWNLW-UHFFFAOYSA-N 262.349 3.562 30 1 CHEF C=CC[C@H](O)c1ccc(OCCCN2CCCCC2)cc1 96904666 DWCGMRVIGPHVEV-SFHVURJKSA-N 289.419 3.551 30 1 CHEF Oc1ccccc1C=NN=Cc1c(O)ccc2ccccc12 254071112 PHRNPTKIRJLLDZ-UHFFFAOYSA-N 290.322 3.704 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1 587187554 JCCBDKPDMFTMBV-LLVKDONJSA-N 297.321 3.600 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(CN)c1C 587901137 YTRFQVYEQUUUGE-UHFFFAOYSA-N 285.774 3.516 30 1 CHEF Cc1cc(C#Cc2ccc3cc(N)ccc3n2)cc(C)c1O 1772657929 NWQGNIAPBHQVLG-UHFFFAOYSA-N 288.350 3.539 30 1 CHEF CC(C)C[C@@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1 103173903 JJHBARIXUKVKRV-AAEUAGOBSA-N 278.783 3.703 30 1 CHEF C=CCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)CC2=O 40866623 GWZPVQXDRMASCO-QGZVFWFLSA-N 296.322 3.533 30 1 CHEF Cc1cc2[nH]c([C@@H](C)Oc3ccc(C#N)cc3)nc2c(C)n1 587191550 RIJUOGRJCRJGBW-GFCCVEGCSA-N 292.342 3.586 30 1 CHEF CCON/C=N/c1cc(Cl)cc(Cl)c1OCC 5863005 FOAFHLWRVNWVRX-UHFFFAOYSA-N 277.151 3.593 30 1 CHEF N=C(N)c1ccc2cc([C@H]3O[C@H]3c3ccccc3)ccc2c1 139658666 RZYGGGSOUBZFKW-ZWKOTPCHSA-N 288.350 3.936 30 1 CHEF CCCCC(=O)/C=C(O)/C=C/c1ccc(O)c(OC)c1 238788352 AHGBVROITISPQP-SQKGQWCESA-N 276.332 3.615 30 1 CHEF C[C@@H]1CC2=C3C=C[C@]4(C)[C@H](CC[C@]4(C)O)[C@H]3CCC2=CC1=O 253638640 RNPOXMGMHWRNQM-VIOYVUSUSA-N 298.426 3.965 30 1 CHEF COc1ccc(Cl)cc1C#Cc1csc(C#N)c1 587919295 XZOZVWYBTGEYSL-UHFFFAOYSA-N 273.744 3.682 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccn(C(C)(C)C)n1 587913029 FQVYQUYIODQZFY-UHFFFAOYSA-N 288.778 3.700 30 1 CHEF C=C(C)[C@H]1CC[C@H](C)[C@]2(C1)NCCc1ccc(O)cc12 963341985 PKVVQTQOAYXOCY-YEWWUXTCSA-N 271.404 3.746 30 1 CHEF CN1CCC/C1=N\C(=O)Nc1ccc(C(C)(C)C)cc1 169315537 ZCCLNGOEHCSBCR-NBVRZTHBSA-N 273.380 3.640 30 1 CHEF C(#Cc1cncnc1)c1ccc(-c2ccccc2)cc1 40833983 WSPLFBLWQURLSJ-UHFFFAOYSA-N 256.308 3.543 30 1 CHEF in-vivo COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CCN2)cc1 587906400 DNVMVLRGXLSZBG-KRWDZBQOSA-N 297.785 3.783 30 1 CHEF Cn1c(C#N)ccc1-c1ccc([C@@H](O)c2cccs2)cc1 58519764 ZXFZJQUCRNIMKB-QGZVFWFLSA-N 294.379 3.707 30 1 CHEF C=CCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 100871256 VSYYZPACPYZMFH-KYNGSXCRSA-N 285.431 3.883 30 1 CHEF CCCCCCCCCCCCCC(=O)[C@@H](N)CO 85480695 RYNAFXPWYRVRJV-HNNXBMFYSA-N 271.445 3.576 30 1 CHEF in-vitro C[C@H](S)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530237 BNJLUDIVOVWSEV-MGPLVRAMSA-N 276.401 3.608 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(N)c1Cl 587901196 ZTUXOEWABCFSJZ-UHFFFAOYSA-N 292.165 3.984 30 1 CHEF CN1C[C@H](CC#N)C[C@H]2c3cccc4[nH]c(Cl)c(c34)C[C@@H]21 5700016 JKAHWGPTNVUTNB-GMXABZIVSA-N 299.805 3.695 30 1 CHEF biogenic,in-vitro C#CCN(C)Cc1cn(Cc2ccccc2)c2ccccc12 13807955 UHOUBRIMZVCXJD-UHFFFAOYSA-N 288.394 3.755 30 1 CHEF Cc1ccc2c(c1C)C(=O)/C(=C/c1ccccc1C(=O)O)C2 1647238 UVEHQSYWBWURBC-OQLLNIDSSA-N 292.334 3.824 30 1 CHEF O=C(/C=C/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1 13378208 PALMCMYYFAHUGA-BPTNNVFMSA-N 292.334 3.950 30 1 CHEF biogenic,in-vitro N#Cc1cccc(-c2cncnc2NCc2ccccc2)c1 4266678 FELDCRBVROQMSD-UHFFFAOYSA-N 286.338 3.627 30 1 CHEF Cc1ccccc1/N=C1/SCC(=O)N1Cc1ccccc1 61705239 LOULRBFJFCCLAD-ISLYRVAYSA-N 296.395 3.758 30 1 CHEF C[C@]1(CCC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587502980 GVUQDYGUDPVILB-KRWDZBQOSA-N 269.344 3.593 30 1 CHEF C#Cc1cccc(-c2nc3cccc(CC=C)c3[nH]2)c1 586879474 GAJFVYIZSGUZBL-UHFFFAOYSA-N 258.324 3.940 30 1 CHEF Cc1cc(C(=O)c2coc3cc(C#N)ccc23)c(C)o1 587279471 VPVBMPFZNZJRQX-UHFFFAOYSA-N 265.268 3.745 30 1 CHEF CC(C)n1ccnc1/C=C/C(=O)/C=C/C=C/c1ccccn1 1772594043 DMNPRJGKEDWGOR-YCVUYAGKSA-N 293.370 3.711 30 1 CHEF Cc1cc(C(=O)c2ccccc2Cl)c(N)c(C#N)c1C 27869222 PLXNLIYOHXPLQP-UHFFFAOYSA-N 284.746 3.642 30 1 CHEF C[C@H]1CCCC[C@@H]1/N=C/c1c(O)[nH]c2ccccc12 103542312 ZRRAIEBEPISUFE-IKPPAZPXSA-N 256.349 3.871 30 1 CHEF C=C1c2cc3[nH]ccc3cc2CN2CC[C@H]1/C(=C\C)C2 104936562 YBWKMVPRGFJPHD-QMMNQCBRSA-N 264.372 3.963 30 1 CHEF Cc1cccc(-c2n[nH]nc2C2=CC(=O)CC(C)(C)C2)c1 61921122 WVRDXUFDXKHOOY-UHFFFAOYSA-N 281.359 3.553 30 3 CHEF C=C[C@@](C)(O)CCC=C(C)[C@H](CC=C(C)C)OC(C)=O 2356491361 INVDOMGOTJDZEO-DLBZAZTESA-N 280.408 3.938 30 1 CHEF C#Cc1cccc(-c2nc3cnc4ccccc4c3[nH]2)c1 586881205 UPSWGADXXIBCRV-UHFFFAOYSA-N 269.307 3.759 30 1 CHEF CC(C)(C)/C(=N\Nc1nc2ccccc2[nH]1)c1ccccn1 5801254 UUOYSNOFLSCDPC-QNGOZBTKSA-N 293.374 3.820 30 1 CHEF C=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccccc1 29135105 BSRIBLHGDMIYOU-UHFFFAOYSA-N 273.359 3.750 30 1 CHEF C=C[C@@H](O)/C=C/C#CC[C@@H]1O[C@@H]1CCCCCCC 238744454 AOXSLJSDFVRCQA-KUMVGKSDSA-N 262.393 3.611 30 1 CHEF N#Cc1cc(Cl)c2[nH]c(/C=C\c3ccc(N)cc3)nc2c1 587251208 BYPQXKPJEDHCCE-UTCJRWHESA-N 294.745 3.841 30 1 CHEF CCc1ccc(C#Cc2cc(Cl)ccc2OC)nc1 587912872 AGKVPHXHUYEEPB-UHFFFAOYSA-N 271.747 3.706 30 1 CHEF C=CCCCCCCCC/C=C/[C@H]1C(=O)O[C@@H](C)[C@H]1O 1857750743 UZRPRJZJSDTJRP-JDCHRCQMSA-N 280.408 3.772 30 1 CHEF N#Cc1c(-c2ccc(O)cc2)[nH]c2cc(F)ccc12 587635693 PFEOWQFZLBDFOM-UHFFFAOYSA-N 252.248 3.551 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)c(F)c(N)c1 587915682 SMEOEGZJJGQGIR-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF N#Cc1ccc2c(C(=O)c3cccs3)coc2c1 587279293 FTDQOJZAWNMKAR-UHFFFAOYSA-N 253.282 3.597 30 1 CHEF C=C(C#Cc1cc(Cl)ccc1OC)C(F)(F)F 587913143 XWNDPZADSDRNOK-UHFFFAOYSA-N 260.642 3.819 30 1 CHEF CC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1ccccn1 1772630795 SPTFVCJGIBPPFH-BYKQGOFGSA-N 293.370 3.711 30 1 CHEF Cc1ccc(O)c(/N=C/c2coc3ccc(C)cc3c2=O)c1 1772637881 CLUOPDHGXYKWPQ-DJKKODMXSA-N 293.322 3.866 30 1 CHEF C=CC[C@]1(C)C[C@]2(C)C[C@H](Cc3ccccc32)N1C 103024130 SXRFGJMBHBYIEE-RYQLBKOJSA-N 255.405 3.929 30 1 CHEF CCCCC/C=C\C#CC#CCCCCC[C@H](O)C(=O)O 58603027 IGKJTBULNKNUCS-TUYSUELWSA-N 290.403 3.526 30 1 CHEF C#CC=CC[C@@H]1CC[C@@H](CCC(O)=CO)[C@H]2CCCN12 2356505602 JQHWZEAZXODLPG-ZMSDIMECSA-N 275.392 3.547 30 1 CHEF C=C[C@H](O)C=CC#CC[C@@H]1O[C@@H]1CCCCCCC 2356730690 AOXSLJSDFVRCQA-BBWFWOEESA-N 262.393 3.611 30 1 CHEF CC1=C(O)C(=O)C[C@H]2[C@]1(C)CC[C@H]1C[C@@](C)(O)CC[C@@]12C 64527285 HBRFKORKLCCQOQ-IDOKYYSUSA-N 292.419 3.765 30 1 CHEF Cc1ccc2nc(N/N=C/c3ccco3)cc(C)c2c1 5006885 WLWIYYYHUOHMPS-LICLKQGHSA-N 265.316 3.891 30 3 CHEF Cc1ccc([C@@H]2CC3=C(O2)C(=O)c2ccccc2C3=O)cc1 169326670 CUTIAJIAWIRGSU-INIZCTEOSA-N 290.318 3.790 30 1 CHEF C/C(=N\Nc1nc2cc(F)ccc2s1)c1ccccn1 31896485 BVNKDAAWEJTNOD-GIJQJNRQSA-N 286.335 3.667 30 1 CHEF CNc1nc(C)c(C(=O)/C=C/c2ccc(F)cc2)s1 73198582 XQOQSIRCTSOXLE-VMPITWQZSA-N 276.336 3.528 30 1 CHEF CC(C)c1ccc(Sc2cnc(O)c(C#N)c2)cc1 95593825 GWTWLBDUTCWFSW-UHFFFAOYSA-N 270.357 3.933 30 1 CHEF CC(C)(C)c1cccc2nc(-c3ccc(N)c(C#N)c3)[nH]c12 587249689 PXTDDWMVULQMMA-UHFFFAOYSA-N 290.370 3.981 30 1 CHEF CCNCCN=C1c2ccccc2[C@@H]2C[C@H]2c2ccccc21 27078807 MEXWDFCZVAGRNR-OALUTQOASA-N 290.410 3.718 30 1 CHEF N#Cc1ccc2nc(-c3ccc4ccccc4c3N)[nH]c2c1 587254251 XRTOLYBRWCPHBZ-UHFFFAOYSA-N 284.322 3.837 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H]1C[C@H]1N 587902941 SNVAFKBTYMKSNB-DLBZAZTESA-N 297.785 3.563 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ncc(C)cc1F 587916446 KVJLZVGZWUCLFO-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF CC[C@H](C1=C(O)O[C@H]2CCC[C@H]2C1=O)c1ccccc1 253975407 NJHLJPYFVBVEMA-MJBXVCDLSA-N 272.344 3.718 30 1 CHEF N#Cc1cccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c12 587161154 KTAKOBNZCUJHSL-KBPBESRZSA-N 277.302 3.845 30 1 CHEF C[C@]12CC[C@@H]3[C@H](CC[C@@H]4[C@@H]5O[C@H]5CC[C@@]43C)[C@@H]1CCC2=O 1857742219 ALHYGULCJHAJFX-NMWYFICGSA-N 288.431 3.976 30 1 CHEF CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCC(=O)O 2356341959 BCNIZSHMXASUGF-UHFFFAOYSA-N 298.338 3.583 30 1 CHEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(C(C)C)cc1 2356560114 SISDLZTWGOSCLQ-YZGWKJHDSA-N 298.474 3.796 30 1 CHEF CCCN(CCCCC#N)[C@@H]1CCc2c(O)cccc2C1 28013221 HZELKDANOKOELS-MRXNPFEDSA-N 286.419 3.655 30 1 CHEF C[C@@H](NC(=O)[C@@H](C#N)C1CCCC1)c1ccc(Cl)cc1 34363486 TVTBJQKDDBOBMM-ABAIWWIYSA-N 290.794 3.847 30 1 CHEF CCc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1 95576158 PXJKKRXTXAOHJL-UHFFFAOYSA-N 280.306 3.507 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(O)cccc1F 587915350 LPHZBWQJGGRONK-UHFFFAOYSA-N 276.694 3.593 30 1 CHEF C=CCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OC)cc13 29402190 VZKPVLVJFYZKIB-HOJAQTOUSA-N 297.442 3.940 30 1 CHEF N#Cc1cc2nc(C3CCC3)[nH]c2cc1C(F)(F)F 586884194 LHQBWUKEOZIXIC-UHFFFAOYSA-N 265.238 3.721 30 1 CHEF CCCCCCCCCC[C@H](O)/C=C1\C=CC(=O)O1 205266481 VJDIGWNVZZOUOH-MRPLLJTBSA-N 266.381 3.875 30 1 CHEF CC(=O)c1ccc(OC[C@H](C)Oc2ccc(C#N)cc2)cc1 358326 ZPPJKWQNOLVZRP-ZDUSSCGKSA-N 295.338 3.607 30 3 CHEF CO[C@]1(C)CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C 3978581 YJNLRCNFLREHBK-YCLREWFLSA-N 252.398 3.785 30 3 CHEF biogenic,in-vitro CCCCCCCCCCOC(=O)c1cnc(F)cn1 43352601 SKDBLWPQPQADFN-UHFFFAOYSA-N 282.359 3.913 30 1 CHEF C[C@H]1CCCC(C=Nc2ccc3c(c2)OCO3)=C1O 299872390 FQWGSDSANYLWIV-JTQLQIEISA-N 259.305 3.750 30 1 CHEF aggregator Cc1csc(/C=C/C(=O)/C=C/c2nc(C)cs2)n1 473114015 ICOQQQULHQJCND-GGWOSOGESA-N 276.386 3.512 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3cc4cn[nH]c4cc3[nH]2)c1 587188841 WFODVUCCTGNCQH-JTQLQIEISA-N 287.326 3.733 30 1 CHEF N#Cc1c(-c2ccccc2F)[nH]c2c(C(=O)O)cccc12 587637397 IGVJVHMDVPIFPG-UHFFFAOYSA-N 280.258 3.544 30 1 CHEF CC1(C)C2=C(C[C@H](c3ccccc3)CC2=O)OC(=N)[C@@H]1C#N 169728026 MCKJBYFMAHTKBM-OLZOCXBDSA-N 294.354 3.561 30 1 CHEF COc1ccc(C(=O)/C=C/c2ccccc2)c(OC)c1OC 13827261 ANPMSQPDCXKUJG-PKNBQFBNSA-N 298.338 3.609 30 1 CHEF CCCCCCCCCC[C@]1(O)CCOC(=O)C1 43411726 HYUBWWJKWOLQAZ-HNNXBMFYSA-N 256.386 3.585 30 1 CHEF CCc1ccc(/C=C2\Oc3cc(OC)cc(O)c3C2=O)cc1 29128020 IVBAXRAKOZLLJZ-PXNMLYILSA-N 296.322 3.579 30 1 CHEF C=C1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@H](O)C[C@]12C 29396237 SQAFJWXNHIQDHC-NTZUZEMLSA-N 284.399 3.775 30 1 CHEF CCC[C@@]1(C(=O)O)CCCc2c1[nH]c1c(C)ccc(C#N)c21 38265421 MODPSKZFBZNESH-GOSISDBHSA-N 296.370 3.807 30 1 CHEF O=C1O/C(=N\c2ccc(Cl)cc2F)C2=C1CCCC2 39330374 FUHAADANUQMVDM-LGMDPLHJSA-N 279.698 3.937 30 1 CHEF CC(=O)OC/C(C)=C1/C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C 238766504 CEWBGSRDSZRHHJ-DSFLGTHDSA-N 276.376 3.592 30 1 CHEF CCCCCCC[C@H]1C[C@@H](O)c2ccc(O)cc2O1 299829048 HNHYLHHKJJEGLU-DZGCQCFKSA-N 264.365 3.937 30 1 CHEF N#Cc1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586884089 NRWPPKXWACHIHI-UYAYXHRUSA-N 277.371 3.902 30 1 CHEF C#CCOc1ccc(-c2nc3c(C)cccc3[nH]2)cc1 587564812 XGADARYFZLPFJX-UHFFFAOYSA-N 262.312 3.550 30 1 CHEF COc1ccc(-c2[nH]c3cc(F)ccc3c2C#N)cc1OC 587635338 KDCYQNPUDWNMOT-UHFFFAOYSA-N 296.301 3.863 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C)c1O 587916158 DILJZIKNOOEMJP-UHFFFAOYSA-N 290.721 3.902 30 1 CHEF Cc1cc(C#Cc2ccc3ccccc3n2)cc(C)c1O 1772652159 WEGVWRPALBCAIN-UHFFFAOYSA-N 273.335 3.957 30 1 CHEF N#Cc1c(N)[nH]c(-c2ccccc2)c1-c1ccccc1 1857638716 VKHVVUFBKPSVBQ-UHFFFAOYSA-N 259.312 3.803 30 1 CHEF CC1=CC[C@@H]2[C@H](C=CC(=O)[C@@H]3C[C@H](C)[C@H](O)[C@H]3C1)C2(C)C 2356515249 HYQOIYSTKIXETG-CNRFMZSYSA-N 288.431 3.757 30 1 CHEF CC(=O)OCC=C(C)C[C@H]1C=C(C)CC(=O)C1=C(C)C 2356645245 JPXNJYBMPJOHJT-HNNXBMFYSA-N 276.376 3.758 30 1 CHEF CCCC=CC#CCCC=CC=CC(=O)N1CCCC1 2356655662 JWHBEVMAHPNUBJ-UHFFFAOYSA-N 271.404 3.861 30 1 CHEF CCN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1 34148527 GYVAIYJHJYPNDJ-UONOGXRCSA-N 267.376 3.627 30 1 CHEF CCCCCCCCCCCC(=O)C(=O)/C=C/C(=O)O 44246953 PWWAQDKNDPWXOO-OUKQBFOZSA-N 282.380 3.686 30 1 CHEF ON=C1c2ccccc2-c2ccc(Br)cc21 263591381 ZGQUHZBHDADNOW-UHFFFAOYSA-N 274.117 3.656 30 3 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(O)c1 587903542 IUFDLROKLDDBTG-UHFFFAOYSA-N 272.731 3.762 30 1 CHEF CCCCCCCCCCCC(=O)OCC(=O)O 138768189 AQYOPPLRTQOFTR-UHFFFAOYSA-N 258.358 3.535 30 1 CHEF C=C1[C@H]2CC(=O)c3[nH]c4ccccc4c3[C@@H]1N(C)C/C2=C/C 85730214 IIVNFAVESMLIIL-IULYYSJBSA-N 292.382 3.860 30 1 CHEF O=C(/C=C\CCc1ccc(O)cc1)CCc1ccc(O)cc1 199945826 GIKJADRKBZHVCY-RQOWECAXSA-N 296.366 3.789 30 1 CHEF N#Cc1cccc(/C(CSc2ccccc2)=N/O)c1 95572158 HYZDAZHCHOYMFF-BMRADRMJSA-N 268.341 3.529 30 1 CHEF CCCCCCCCC[C@H](O)C#CC#C[C@H](O)CCC 473130292 KMPJMYYPIOSRBG-MSOLQXFVSA-N 278.436 3.656 30 1 CHEF N#Cc1ccc2c(C(=O)COCc3ccccc3)coc2c1 587278720 JTQKZXNZHWRILC-UHFFFAOYSA-N 291.306 3.704 30 1 CHEF N#Cc1c([C@@H]2CCCOC2)[nH]c2cc(Cl)c(F)cc12 587631008 UMBBOCACFWBGPS-MRVPVSSYSA-N 278.714 3.726 30 1 CHEF N#Cc1c(-c2ccsc2)cc(-c2ccccc2)[nH]c1=O 13920396 ZVBMKEPTSZOQON-UHFFFAOYSA-N 278.336 3.642 30 1 CHEF Cn1c(C#N)ccc1-c1ccc([C@H](O)c2ccccc2)cc1 62224471 MPEVMKMVFAFHQA-LJQANCHMSA-N 288.350 3.645 30 1 CHEF C#CCN(C)CC(=C)c1ccc(OCc2ccccc2)cc1 299844500 AVKNMMHFUQCRAS-UHFFFAOYSA-N 291.394 3.844 30 1 CHEF Cc1nc(/N=C\c2ccc(N(C)C)cc2)sc1C 18024012 HNVDSJNFEFUMMS-DHDCSXOGSA-N 259.378 3.577 30 3 CHEF C/C(=N\CCCC(=O)O)c1ccc2ccccc2c1 103195646 AHGRRYGKJCPEMK-SFQUDFHCSA-N 255.317 3.514 30 1 CHEF Cn1c(C#N)ccc1-c1ccc([C@@H](O)C(C)(C)C)cc1 58534798 OIIFQYCAOJIJDM-MRXNPFEDSA-N 268.360 3.643 30 1 CHEF C[C@]12CC[C@@H]3[C@@H](C=CC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O 255284102 YEWSFUFGMDJFFG-SGFSRKTBSA-N 284.399 3.863 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c[nH]c2ncccc12 587911535 VEUQZVHXWUMLCZ-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C)cccc1C#N 587901905 ZLKWREYACAKEPW-UHFFFAOYSA-N 281.742 3.929 30 1 CHEF C(#Cc1nc2ccc3ncccc3c2[nH]1)c1ccccc1 587953475 KVZONGMFINHNGP-UHFFFAOYSA-N 269.307 3.511 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2c1CCC2=O 587911403 RRKUIBLGKGXDMN-UHFFFAOYSA-N 296.753 3.877 30 1 CHEF CC(C)[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587504804 LGGOPMZGJVFASF-GOSISDBHSA-N 283.371 3.839 30 1 CHEF C=C1CC[C@H](OC(C)=O)[C@]2(C)Cc3occ(C)c3C[C@@H]12 15221630 RVODLNSWAHTRAO-BHYGNILZSA-N 274.360 3.591 30 1 CHEF endogenous,in-man CN1CC(C)(C)C/C1=N\C(=O)Nc1cccc(Cl)c1 169315569 JMAYACSYGCTKCB-SFQUDFHCSA-N 279.771 3.632 30 1 CHEF O=c1ccc2cc(/N=C/c3ccc(F)cc3)ccc2o1 1857611118 ALVSUYDOTINZNT-VCHYOVAHSA-N 267.259 3.683 30 1 CHEF C=C(CCCC)C(=O)c1ccc(OCC(=O)O)c(C)c1C 28713768 ZNFNAZGDZHTZIX-UHFFFAOYSA-N 290.359 3.696 30 1 CHEF COc1ccc(C(=O)/C=C\c2ccccc2)c(OC)c1OC 38143201 ANPMSQPDCXKUJG-LUAWRHEFSA-N 298.338 3.609 30 1 CHEF CCCCCCCOc1ccc(CC[C@](C)(N)CO)cc1 42765156 ITJCKQTXCLGXHE-SFHVURJKSA-N 293.451 3.678 30 1 CHEF CNc1nc(C)c(C(=O)/C=C/c2cccc(F)c2)s1 73198999 REOWYZBDIKQMSD-VOTSOKGWSA-N 276.336 3.528 30 1 CHEF O=C(O)CCCC(=O)/C=C/c1cccc2ccccc12 95587319 YPZFDNHGPMQOIR-VAWYXSNFSA-N 268.312 3.677 30 1 CHEF COc1ccc(CC/N=C2/C=C(O)CC(C)(C)C2)cc1 102615531 MMMYJMBMHQALTI-JXAWBTAJSA-N 273.376 3.941 30 1 CHEF COc1ccc(Cl)cc1C#CCc1ccccc1 587898560 MYERCFRJOPMTMJ-UHFFFAOYSA-N 256.732 3.943 30 1 CHEF C=C(C)C1=CC[C@H](C)C[C@@H]1[C@@H]1[C@@H](O)C[C@H](C=CC)C[C@H]1O 2356333375 QMIANVGIEQRZTM-PVRJCICLSA-N 290.447 3.859 30 1 CHEF C=C[C@](C)(O)CCC=C(C)[C@H](CC=C(C)C)OC(C)=O 2356491429 INVDOMGOTJDZEO-IRXDYDNUSA-N 280.408 3.938 30 1 CHEF C=CCCCCC=CC#C[C@H](O)CCCCCC(=O)O 2356437789 IAULKWACXKVOEP-INIZCTEOSA-N 278.392 3.688 30 1 CHEF O=[N+]([O-])c1cc(/N=C/C2=C(O)CCC2)ccc1Cl 101869575 DJVGZRVVPBXHSA-VGOFMYFVSA-N 266.684 3.947 30 1 CHEF Cc1ccc2nc(/N=C/c3ccc(N(C)C)cc3)[nH]c2c1 71294922 VJXPBEPFYPEFMN-WOJGMQOQSA-N 278.359 3.688 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc2c[nH]nc2cc1C 587907434 NCGMZDLIQOOBEX-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF N#Cc1ccc2nc(-c3cc(N)cc4ccccc34)[nH]c2c1 587252178 SGVHNMXQDJCTOA-UHFFFAOYSA-N 284.322 3.837 30 1 CHEF CC(=O)O[C@H]1C#CCCCCC#C/C1=C\c1ccccc1 27877533 RZZFFFWZPPBCTP-DGDHUYAWSA-N 278.351 3.583 30 1 CHEF C=C1[C@H]2CC[C@](C=O)([C@@H]2OC)[C@]1(C)C1CCCCC1 85546644 NJZSJGLALZCQSM-NCOADZHNSA-N 262.393 3.753 30 1 CHEF biogenic,in-vitro C=CC(C)(C)[C@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1 103167242 AYAGCFKIPFTAFO-BXUZGUMPSA-N 290.794 3.869 30 1 CHEF C=CCOc1c(Cl)cccc1C(=O)c1cccnc1 299823450 GKHHMMGKKARPMC-UHFFFAOYSA-N 273.719 3.531 30 1 CHEF C=CCC(C)(C)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587954356 QIMAHIWIPUPASI-UHFFFAOYSA-N 272.245 3.973 30 1 CHEF CC(=O)OCC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CC1=O 2356632371 LBPHJZYAXMUWEP-HOCLYGCPSA-N 278.392 3.838 30 1 CHEF CC1(C)O[C@](C)(c2nc3ccccc3[nH]2)CC[C@@H]1C#N 13215372 XIMAWUNECBNVDK-BZNIZROVSA-N 269.348 3.507 30 1 CHEF C=C1[C@H]2CC[C@@H]([C@]1(C)C1CCCCC1)[C@@]2(O)OC 85546635 COUMZKHLEVRUHP-UGUYLWEFSA-N 250.382 3.504 30 1 CHEF biogenic,in-vitro C#CCC(C)(C)C(=O)c1coc2cc(C#N)ccc12 587278292 FCPSROVNRRYDKS-UHFFFAOYSA-N 251.285 3.537 30 1 CHEF C=CCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C 27554328 VSYYZPACPYZMFH-JVPBZIDWSA-N 285.431 3.883 30 1 CHEF CCCCCCCCCC[C@@H](O)C=C1C=CC(=O)O1 2356540362 VJDIGWNVZZOUOH-CQSZACIVSA-N 266.381 3.875 30 1 CHEF Cc1cc(OC2CCCC2)nc(Nc2ccc(C#N)cc2)n1 73198727 YIOATVVFBWFSKO-UHFFFAOYSA-N 294.358 3.722 30 1 CHEF C#CCOC(=O)N[C@@H](/C=C/CCCC)c1ccccc1 5977931 PWCIYWXRPUKMEK-ISBHARSQSA-N 271.360 3.834 30 1 CHEF C=C[C@@](C)(O)CC/C=C(\C)[C@@H](CC=C(C)C)OC(C)=O 15213547 INVDOMGOTJDZEO-RNWFHBDKSA-N 280.408 3.938 30 1 CHEF C=CCO[C@H]1CC(C)(C)[C@@H]2CC[C@@]3(C)C[C@]12CC[C@H]3O 103218401 XUSYGGOIZZHQHT-CRCOGDFISA-N 278.436 3.935 30 1 CHEF Cc1ccc(-c2cc(-c3ccccc3)nc(N)c2C#N)o1 20058398 ZCILYLXLNUWDKO-UHFFFAOYSA-N 275.311 3.771 30 3 CHEF C[C@@H]1CCN(c2ccccc2)N1[C@@H](S)Nc1ccccc1 2356866615 WGNCMRKFQIORKK-PBHICJAKSA-N 299.443 3.828 30 1 CHEF Cc1ccc([C@H](C#N)c2ccc(Cl)cc2)nc1C#N 95872988 POZTUEADPLOOJY-CYBMUJFWSA-N 267.719 3.571 30 1 CHEF O=C(/C=C/c1ccc(Br)cc1)c1ccc[nH]1 98083889 YDWXSDVWDOHIBJ-VMPITWQZSA-N 276.133 3.673 30 1 CHEF CCCCCCC[C@@H]1Cc2c(C)c(O)cc(O)c2C(=O)O1 473170040 PLJYMTQRTVQXHS-GFCCVEGCSA-N 292.375 3.848 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C=O)sc1C 587919231 VSUDJBPXOPUQJM-UHFFFAOYSA-N 290.771 3.931 30 1 CHEF C=C1CC[C@@H](C)[C@](C)(CCC(=O)O)C/C=C\C=C/1C(=O)O 14615553 REJAAYKOPDSYHA-CGYOTGJGSA-N 292.375 3.801 30 1 CHEF C#C/C=C1\CC[C@H](c2cccc3ccccc23)C(=O)O1 13589945 NHOIHEBFAKOZIE-VNOAQLAMSA-N 262.308 3.778 30 1 CHEF CC(=O)OCCC/C=C\C=C\C#Cc1cccs1 14766095 PNKIBLCEZQBCEA-VOERYJCWSA-N 260.358 3.555 30 1 CHEF C[C@H]1[C@@H]2CCC3=CC(=O)C=C[C@@]3(C)[C@@H]2CC[C@@]1(C)C(=O)O 27721040 YQCXFQRUVLISPY-PCUBKUHQSA-N 288.387 3.605 30 1 CHEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccccc2)cc1 73169204 BWNUPVDPQMJAFP-KRWDZBQOSA-N 294.350 3.847 30 1 CHEF C#C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C 40829069 KCUIYEZRUPAOPN-CAOSSQGBSA-N 259.780 3.540 30 1 CHEF C=C(C(=O)O)[C@H]1C/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)CC1 238761827 AIIVXSLVFBXNTM-BVUJQULLSA-N 292.375 3.642 30 1 CHEF C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)CC)[C@@H]2C 238779080 HUSBFXYHJABOAS-BMGTVUPLSA-N 290.403 3.836 30 1 CHEF Cc1cc(/N=C/c2ccccn2)c(C(C)C)cc1O 95595130 LJCOTSHFVDHRCU-VCHYOVAHSA-N 254.333 3.970 30 1 CHEF N#Cc1ccc2c(C(=O)Cc3ccc(F)cc3)coc2c1 587278353 PKMWMBOTKXXOHS-UHFFFAOYSA-N 279.270 3.869 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c[nH]c2ccncc12 587911178 MJQGAOBXVMNKCM-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF C[C@@H](c1ccc(N(C)C)cc1)c1nc2cccc(C#N)c2[nH]1 587195219 GYJHJZAJUSGVHS-LBPRGKRZSA-N 290.370 3.652 30 1 CHEF CCCCC[C@@]1(C)C=C(c2ccc(C)cc2)[C@H](C#N)C(=O)N1 1772635958 STMFTJJNTRJQHT-HKUYNNGSSA-N 296.414 3.987 30 1 CHEF CCO[C@H]1OC(O)=C(Cl)/C1=N/c1ccc(C)cc1C 5116846 YDNJHRMCTMBALB-QXPQOBGOSA-N 281.739 3.735 30 1 CHEF CCC/N=C/c1sc2ccc(OCC)cc2c1O 5175601 GYFXMSOQWWOJBU-OQLLNIDSSA-N 263.362 3.835 30 1 CHEF [N-]=[N+]=Nc1cc(CN2CCC(C=O)CC2)nc2ccccc12 1857645235 HQJWVUZCQRHTNL-UHFFFAOYSA-N 295.346 3.588 30 1 CHEF N#Cc1cc(-c2ccc(O)cc2)cc2ccc(O)cc12 13645107 AOWCVRXIHIHAPN-UHFFFAOYSA-N 261.280 3.790 30 1 CHEF C[C@H]1CCCC(/C=N/c2ccc3c(c2)OCO3)=C1O 101505333 FQWGSDSANYLWIV-MDKXCRPYSA-N 259.305 3.750 30 1 CHEF CCCCCCCCCCC=C[C@@H]1C(=O)O[C@H](C)[C@@H]1O 2356504124 FNDFNTIMRAEYCT-PMPSAXMXSA-N 282.424 3.996 30 1 CHEF CCCCCCCCC/C=C/CCCC[C@@H](O)[C@@H](N)CO 84643247 QFTGJVWBKDHFND-WFJXPABVSA-N 299.499 3.924 30 1 CHEF in-vitro Cc1cc(N=Cc2ccc(O)c(O)c2)c2ccccc2n1 254140723 BIEPHDZCYSYPIQ-UHFFFAOYSA-N 278.311 3.705 30 1 CHEF Cc1cc(C)cc(OCc2nc3ccc(C#N)cc3[nH]2)c1 587564985 RWXQPTCPISHPNO-UHFFFAOYSA-N 277.327 3.630 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(O)c(C)cc1F 587915411 NVLWOWCCKHBFAE-UHFFFAOYSA-N 290.721 3.902 30 1 CHEF N#Cc1ncc(-c2nc3cccc(C(F)(F)F)c3[nH]2)s1 587022835 ZTGKSVAJJNDVCE-UHFFFAOYSA-N 294.261 3.577 30 1 CHEF C=C1C(=O)c2ccccc2O[C@@H]1c1ccc(C)cc1 26016047 WWHVDNPEMCMODN-KRWDZBQOSA-N 250.297 3.868 30 1 CHEF COc1ccc2ncc3c4ccccc4c(C#N)n3c2c1 29051664 GGVZPVSSYCJRNV-UHFFFAOYSA-N 273.295 3.521 30 1 CHEF Cn1c(=O)c2sc3sccc3c2c2cc(C#N)ccc21 84728137 SKRLPPGTHUTOKN-UHFFFAOYSA-N 296.376 3.840 30 1 CHEF C=C1CC[C@H](C(C)C)/C=C\[C@](C)(O)CC[C@@H]1OC(C)=O 238778709 MHWXPQSOABPGAA-IVGBNRBASA-N 280.408 3.628 30 1 CHEF CC(=O)OCC=C(C)C[C@@H]1C=C(C)CC(=O)C1=C(C)C 2356645246 JPXNJYBMPJOHJT-OAHLLOKOSA-N 276.376 3.758 30 1 CHEF CC1(C)OB(c2ccc(-c3ccsc3)cc2)OC1(C)C 170152070 XKGSZASBTMAIMT-UHFFFAOYSA-N 286.205 3.714 30 1 CHEF C/C=C/C=C/C#C/C=C/C=C\CCCCOC(C)=O 238738821 VKYKSKXCKNSITK-ZTHWBERKSA-N 258.361 3.968 30 1 CHEF N#Cc1c(-c2cccnc2)[nH]c2ccc(F)c(Cl)c12 587632773 PJTVUCOPQMQKHB-UHFFFAOYSA-N 271.682 3.894 30 1 CHEF COc1cc(OC)cc(-c2[nH]c3cccc(F)c3c2C#N)c1 587634723 CPRJKJAVDNKARQ-UHFFFAOYSA-N 296.301 3.863 30 1 CHEF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCC[C@@H]2C#N 963227546 JMWUZRCXWFQHHB-KYJSFNMBSA-N 268.404 3.862 30 1 CHEF CCCCCCCCCC(=O)c1c(O)cc(C)oc1=O 14087670 AJCLHNYQRKPYFQ-UHFFFAOYSA-N 280.364 3.977 30 1 CHEF CN1CCC([C@]2(C)O[C@@H]2c2ccc(Cl)cc2)CC1 169328700 UFMURIXRWSIDLO-CABCVRRESA-N 265.784 3.512 30 1 CHEF CC(C)(C)N/C=C1\C=C(c2ccccc2)SC1=O 104026330 JZYLIXTXUFAVKT-ZRDIBKRKSA-N 259.374 3.573 30 3 CHEF C=CCCCCCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O 136820702 HFWGSMHAWMCNPJ-XHSDSOJGSA-N 282.424 3.996 30 1 CHEF C=CCCO[C@H]1Cc2c1nc1cccc3c1c2CC3 587214250 PUQPPXHFZGQUBI-HNNXBMFYSA-N 251.329 3.523 30 1 CHEF CC(C)[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587504810 LGGOPMZGJVFASF-SFHVURJKSA-N 283.371 3.839 30 1 CHEF CCCC#CC#CCC/C=C\C=C\C(=O)N1CCCCC1 14722199 VYENVEBBWALSJT-RXJLENPMSA-N 283.415 3.698 30 1 CHEF C=C[C@@]1(C)Cc2c(O)ccc(OC)c2C[C@H]1C(=C)C 15216549 PETYPULCQDOVJC-YOEHRIQHSA-N 258.361 3.884 30 1 CHEF endogenous,in-man O=C1O[C@@H](C=NC23CC4CC(CC(C4)C2)C3)c2ccccc21 1857602161 DGAOQNZHNSNMJZ-AFRKLYKTSA-N 295.382 3.938 30 1 CHEF CCCCCCCCOCN1C=CN(C)/C1=C/N=O 221013619 VPOGYXOJCCWVRS-OWBHPGMISA-N 267.373 3.605 30 1 CHEF N#Cc1cccc2nc([C@H]3SCCc4sccc43)[nH]c12 587037357 UOCOBRODDHHDFT-AWEZNQCLSA-N 297.408 3.875 30 1 CHEF N#Cc1c(-c2ccncc2)[nH]c2ccc(F)c(Cl)c12 587632057 CKOBOFJJWCMXOT-UHFFFAOYSA-N 271.682 3.894 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H](N)CC2 587906979 AFDLWEQKGUEYMZ-KRWDZBQOSA-N 297.785 3.694 30 1 CHEF CCOc1cccc(C#Cc2cc(Cl)ccc2OC)n1 587910607 KAUKIHKNHATIDX-UHFFFAOYSA-N 287.746 3.542 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(CC#N)c1 587915969 YDRZWZGYJPGSTJ-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF Cc1ccc(C(=O)ONc2ccc(N=O)cc2)cc1 100472534 YVDXTELTYFBBQL-UHFFFAOYSA-N 256.261 3.577 30 3 CHEF CCCCCCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O 43574778 VJAWFIMGECOXKZ-OKZBNKHCSA-N 299.499 3.771 30 1 CHEF Cc1cc(Cl)n2c(nc3ccc(Cl)cc32)c1C#N 98085331 FJZQWQUXSSEPOQ-UHFFFAOYSA-N 276.126 3.974 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2c1CCN=C2 587911397 ROIYQTLKTHDDQR-UHFFFAOYSA-N 295.769 3.723 30 1 CHEF N#Cc1ccc2c(C(=O)c3ccc(F)s3)coc2c1 587278634 URIFFSQQRXVYTF-UHFFFAOYSA-N 271.272 3.736 30 1 CHEF C#Cc1cccc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1 586881489 XDKNPYKNKPHRNL-UHFFFAOYSA-N 288.137 3.913 30 1 CHEF Cc1cccc(C(=O)c2coc3cc(C#N)ccc23)c1F 587278558 QTUHESXZYNFHFJ-UHFFFAOYSA-N 279.270 3.983 30 1 CHEF C=C[C@](C)(C=C[C@@]12O[C@]1(C)CCCC2(C)C)OC(C)=O 2356657050 SKWFLUMWSWSGSJ-ZACQAIPSSA-N 278.392 3.788 30 1 CHEF CCCCCCC[C@@H]1OC(=O)c2ccccc2[C@H]1C(=O)O 44431233 JEQXEPZCZDEKKG-LSDHHAIUSA-N 290.359 3.754 30 1 CHEF CC(=O)/C=C/C=C/C=C/C=C/c1ccc(OC(C)=O)cc1 144752062 GAAXXZAOAYYGLR-MIIZMDLZSA-N 282.339 3.883 30 1 CHEF COc1ccc(Cl)cc1C#Cc1nc(C)c(C)cc1C#N 587910924 ZGGDPJDHUUGHBA-UHFFFAOYSA-N 296.757 3.632 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C=O)oc1Cl 587903616 KYTNNYVWZHUOAX-UHFFFAOYSA-N 295.121 3.807 30 1 CHEF CCOC(=O)[C@@H](C#N)/C=N/c1cccc(-c2ccccc2)c1 169685582 ADNKWYMTGWSRNK-UOEVCUDDSA-N 292.338 3.759 30 1 CHEF C=CC[C@@H](Nc1ccc(OC)cc1)c1ccncc1 29057925 HSUWWVKJUOZVFH-MRXNPFEDSA-N 254.333 3.820 30 1 CHEF CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(O)cc3CC[C@@H]2C1 40368887 LMAFSLWCXOQARP-ATZDWAIDSA-N 284.399 3.541 30 1 CHEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC[C@@H]5O[C@@H]5[C@@]43C)[C@@H]1CCC2=O 84672153 YXAUFXZLJCMJMC-NGUVMQQOSA-N 288.431 3.976 30 1 CHEF COC1=CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O 85911123 FQDCBPCGOVUCFH-KSSFIOAISA-N 288.387 3.592 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3cccc(C(=O)O)c3[nH]2)c1 587187507 IHVWTLWOUSKEBD-JTQLQIEISA-N 291.310 3.555 30 1 CHEF COc1ccc(Cl)cc1C#Cc1noc2ccccc12 587912429 OPVYZKLNIZUFSP-UHFFFAOYSA-N 283.714 3.890 30 1 CHEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43C)[C@H]1CC[C@H]2O 1857565096 JSCPJFKOQRKNTI-AFOVWBNFSA-N 288.431 3.879 30 1 CHEF CCCCCCCCCC(=O)[C@@H](O)c1ccc(O)c(O)c1 101455616 FJWMFUZMNKISGS-KRWDZBQOSA-N 294.391 3.841 30 1 CHEF CNc1ccc2cc(C#N)c3nc4ccccc4n3c2c1 169324017 DENIGIFPXCDMQV-UHFFFAOYSA-N 272.311 3.554 30 1 CHEF C[C@]12CCC=CC1=CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 261167935 SHXCMOUXXLQOEC-FMHMXLADSA-N 286.415 3.655 30 1 CHEF C=C1C(=O)O[C@H](CCc2ccccc2)[C@H]1CCCC 299828250 MGIFULATGKBQJN-JKSUJKDBSA-N 258.361 3.907 30 1 CHEF Cc1c(Cl)ccc2nc(COc3ccc(C#N)cc3)[nH]c12 587191181 QNTYISHFNNWLGS-UHFFFAOYSA-N 297.745 3.975 30 1 CHEF C=C(C)CC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587404689 YQNISRXBHMJERR-MRXNPFEDSA-N 259.349 3.657 30 1 CHEF C#CCN[C@H]1CCc2c(OCc3cccc(C)c3)cccc21 1857629575 HHOZGJKGHMAUHE-IBGZPJMESA-N 291.394 3.784 30 1 CHEF C[C@]12CC[C@@H]3C[C@@H](CCO)CC[C@@H]3[C@@H]1CC[C@@H]2C#N 27518922 TYPZAXRTOQNDAJ-ZBURPKILSA-N 261.409 3.751 30 1 CHEF CCCCCCC[S@](=O)c1ccccc1OC(C)=O 43394256 QZSZKXSUVKTXKP-LJQANCHMSA-N 282.405 3.690 30 1 CHEF COc1cc(O)cc(O)c1C(=O)/C=C/C=C/c1ccccc1 45339378 UGNPIDGVRWLINW-NXZHAISVSA-N 296.322 3.559 30 1 CHEF CCCCCCCCC/C=C\CCCC[C@@H](O)[C@@H](N)CO 84643282 QFTGJVWBKDHFND-FWGLOVMOSA-N 299.499 3.924 30 1 CHEF N#Cc1ccc([C@H](C#N)c2ccc(Cl)cc2Cl)nc1 95873001 QJBSNXJKDZAXGP-GFCCVEGCSA-N 288.137 3.916 30 1 CHEF C#CCNCC(=C)c1cccc(OCc2cccc(F)c2)c1 299844713 UWBBITNCTHTQIE-UHFFFAOYSA-N 295.357 3.641 30 1 CHEF C#Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099622 PEKASDHNTCIDBD-UHFFFAOYSA-N 269.303 3.736 30 1 CHEF N#Cc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2cccc(F)c12 587636097 QNIUNLBEHSVOKN-UHFFFAOYSA-N 281.246 3.754 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C)[nH]c(C)c1C#N 587903346 CVSGEXPOQLENLQ-UHFFFAOYSA-N 284.746 3.565 30 1 CHEF CCc1cncc(C#Cc2cc(Cl)ccc2OC)c1 587908359 RKCVKZPDZZYOMY-UHFFFAOYSA-N 271.747 3.706 30 1 CHEF COc1ccc(Cl)cc1C#CCc1ccc(F)c(N)c1 587916685 SFUXIEQBFREZRX-UHFFFAOYSA-N 289.737 3.664 30 1 CHEF COc1ccc(/C=C2\CC[C@@H]3C(=O)CCC[C@]3(C)C2=O)cc1 195811764 ICUCUBJKXKPDLK-ZUUKECRQSA-N 298.382 3.817 30 3 CHEF C=CCc1cc(O)cc2nc(-c3ccc(O)cc3F)oc12 13583691 RFGHIDZADADSIN-UHFFFAOYSA-N 285.274 3.774 30 1 CHEF C=CCN(CCC)[C@@H]1CCc2cccc(OC)c2C1=C 13826076 BSYRNMLPJKMPPC-MRXNPFEDSA-N 271.404 3.921 30 1 CHEF C[C@H]1CC(=O)C=C(Nc2ccc(OC(F)(F)F)cc2)C1 40872826 UGAXHNUNCJHHAF-SECBINFHSA-N 285.265 3.880 30 1 CHEF N#Cc1cccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c12 586889974 OKSGCVIQTDTVDN-DNVCBOLYSA-N 285.350 3.806 30 1 CHEF C=CCC(C)(C)c1nc2c(C)c(Br)cnc2[nH]1 587954501 XUXQHICHLOCUIG-UHFFFAOYSA-N 294.196 3.883 30 1 CHEF Cc1ccc(C(=O)/C=C\c2nc3ccc(F)cc3[nH]2)cc1 587965096 GWKRIMFKWGZKFF-HJWRWDBZSA-N 280.302 3.907 30 1 CHEF CCCCCCCCCC=CCCCC[C@@H](O)[C@H](N)CO 2356609941 QFTGJVWBKDHFND-QZTJIDSGSA-N 299.499 3.924 30 1 CHEF C=C1c2[nH]c3ccccc3c2[C@H]2NCC[C@H]1C2=CC 2356655280 DRUGMPRZGUYCGM-PXAZEXFGSA-N 250.345 3.792 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cnc1F 587917407 ICJHIWXIPWWNCV-UHFFFAOYSA-N 296.128 3.936 30 1 CHEF C=CCc1cccc2nc(-c3cc(F)cc(F)c3O)[nH]c12 587133820 BQNSJCOXDFWXPD-UHFFFAOYSA-N 286.281 3.942 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2c1C(=O)CC2 587911154 LKACOVMOBZDZCD-UHFFFAOYSA-N 296.753 3.877 30 1 CHEF N#Cc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)[nH]1 3994338 WOOGDOFSBFHNTB-UHFFFAOYSA-N 291.354 3.707 30 1 CHEF CC1(C)CC(=O)C(/C=N/CCc2ccccc2)=C(O)C1 6530959 CMRJAIABGHJEMJ-LDADJPATSA-N 271.360 3.501 30 1 CHEF Clc1ccccc1/C=N/Nc1cnc2ccccc2n1 103258048 BCLAHJQULOTPBC-GIJQJNRQSA-N 282.734 3.729 30 1 CHEF CCCCCCCCC[C@H]1C[C@]2(CCCO2)NC(=N)N1 2356872154 YPUZNTZISBZHTJ-GOEBONIOSA-N 281.444 3.520 30 1 CHEF Cc1ccc(C(=O)[C@H]2O[C@@H]2c2ccc(C)cc2)cc1 39274801 CVIUROKVZKDVJK-IAGOWNOFSA-N 252.313 3.626 30 1 CHEF N#Cc1c(-c2ccccc2)c(N)n2c(Cl)cccc12 40763171 ODLWJDMOWAOUTP-UHFFFAOYSA-N 267.719 3.714 30 1 CHEF N#Cc1cccc(C(=O)c2cc3cc(O)ccc3s2)c1 299820953 JJWSSJTXQDVFBX-UHFFFAOYSA-N 279.320 3.710 30 1 CHEF Cn1cc(/C=C/C(=O)c2coc3ccc(Cl)cc23)cn1 587275579 BTIOHJMKHXIYOC-DUXPYHPUSA-N 286.718 3.716 30 1 CHEF CSc1ccc2nc(-c3ccc(O)c(C#N)c3)[nH]c2c1 587188624 RQHGXHPWGIOHSB-UHFFFAOYSA-N 281.340 3.529 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C)c1O 587914886 IGFBVZISBMCFSH-UHFFFAOYSA-N 290.721 3.902 30 1 CHEF N#Cc1cccc2nc(CCCCc3cccc(O)c3)[nH]c12 586896203 LNONDCMJRNGJCM-UHFFFAOYSA-N 291.354 3.706 30 1 CHEF C#Cc1cccc([C@@H]2NCCc3c(OC)ccc(Cl)c32)c1 963270174 NSKUBJMBTCRCAC-SFHVURJKSA-N 297.785 3.565 30 1 CHEF C=CCN[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1 13557333 CVGHMODPNXTUCI-IEBWSBKVSA-N 263.384 3.909 30 1 CHEF N#C[C@@H](/C=N/c1ccccc1O)c1nc2ccccc2o1 169693869 BPPNTHSZMQMEQR-HPAYWCODSA-N 277.283 3.543 30 1 CHEF CCCCCC#CCOc1ccc2ccc(=O)oc2c1 103277520 YAIDXAIUSAZPOM-UHFFFAOYSA-N 270.328 3.756 30 1 CHEF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C)CCC#N)CC2=O 587470367 SWQASXKJXFTUMN-MEDUHNTESA-N 287.359 3.618 30 1 CHEF CCCCCCCCCC(=O)C1=C(O)[C@@H]2CCCN2C1=O 2356326416 WWOBFTFIJGHSQO-ZDUSSCGKSA-N 293.407 3.513 30 1 CHEF O=C1c2ccccc2-c2cc(CS)nc3ccc(O)c1c23 586994599 YALOMBXLNYXJJC-UHFFFAOYSA-N 293.347 3.582 30 1 CHEF Cc1cc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)no1 587632780 PTLLVEOPVCGBNL-UHFFFAOYSA-N 275.670 3.796 30 1 CHEF C=CCc1cccc2nc(-c3cccc(OC)c3O)[nH]c12 587787911 ZYRLMTOKMLERFO-UHFFFAOYSA-N 280.327 3.673 30 1 CHEF COc1ccc(/C=C/C(C)=O)cc1OCC=C(C)C 653791893 KIILNUGLZDHHDO-AATRIKPKSA-N 260.333 3.642 30 1 CHEF CC1(C)OC(=S)Nc2ccc(-c3ccc(C#N)[nH]3)cc21 13652885 HYELXXFFGVQXLM-UHFFFAOYSA-N 283.356 3.515 30 1 CHEF [N-]=[N+]=Nc1cnc2c3c(nccc13)-c1ccccc1C2=O 13900752 LSIQZBUOGSUBMM-UHFFFAOYSA-N 273.255 3.783 30 1 CHEF CCCCCCCCC/C=C/CCCC[C@H](O)[C@@H](N)CO 84643244 QFTGJVWBKDHFND-QTYXSNHHSA-N 299.499 3.924 30 1 CHEF CCCCCCCCCc1cc(C)cc(=O)n1O 196124697 AJSWKSCATUYEHT-UHFFFAOYSA-N 251.370 3.687 30 1 CHEF COc1ccc(Cl)cc1C#Cc1nc(C)sc1C 587921160 VXHJJERTYQWCDZ-UHFFFAOYSA-N 277.776 3.822 30 1 CHEF COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1N 1857628978 XWZPWCNBFCPYOU-YCRREMRBSA-N 287.746 3.827 30 1 CHEF O=C(/C=C\Nc1ccccc1C(F)(F)F)c1ccccn1 1911586133 UXEZLSZSMUHABQ-NTMALXAHSA-N 292.260 3.909 30 1 CHEF N#CCCc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12 28955794 MXNLDDVHWWRSPW-UHFFFAOYSA-N 282.730 3.791 30 1 CHEF C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]21C 83294653 BFPYWIDHMRZLRN-OUUBHVDSSA-N 296.410 3.613 30 1 CHEF world CC(/C=C/c1ccccc1)=C1\C(=O)C=CC[C@@H]1CC(=O)O 238766865 QDGKUOLRLQPBCX-KDXXMJBYSA-N 282.339 3.636 30 1 CHEF CCCCCCCCC[C@@H](O)C#CC#C[C@H](O)CCC 473130297 KMPJMYYPIOSRBG-QZTJIDSGSA-N 278.436 3.656 30 1 CHEF C#Cc1cccc(-c2nc3cc(OC)c(Cl)cc3[nH]2)c1 586880253 MKMXAGPKZDJBQI-UHFFFAOYSA-N 282.730 3.873 30 1 CHEF CCOc1cc(-c2cccc(F)c2)nn1[C@H](C)CC#N 587871482 IQTVHHLTKFRQNZ-LLVKDONJSA-N 273.311 3.563 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(CC#N)c1 587916017 AEHZQQNLJCEKBJ-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF C=C(CCC(=O)OC)[C@H]1CC(C)(C)[C@H]1CCC(C)=O 2356713117 YYOBSKGBCIIJSK-KGLIPLIRSA-N 266.381 3.527 30 1 CHEF C=C[C@@H](CO)[C@@H]1CCN2C=Cc3c([nH]c4ccccc34)[C]2C1 2356849019 QBDOMAFOXQEVLE-UONOGXRCSA-N 293.390 3.539 30 1 CHEF C=C1CC[C@H](C)[C@@](C)(CCC(=O)O)CC=CC=C1C(=O)O 2356686761 REJAAYKOPDSYHA-SUMWQHHRSA-N 292.375 3.801 30 1 CHEF CCCCCCCCCCCCNC[C@H](N)CCCCN 43335108 IPMUJTQGCGQSBU-GOSISDBHSA-N 299.547 3.953 30 1 CHEF N#C[C@H]1CCC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587506972 PKRLZRRFCGPIBS-DJJJIMSYSA-N 295.382 3.983 30 1 CHEF O=[N+]([O-])c1ccc(/C=N/c2ccccc2S)cc1 139302320 LQFCNRRRDSQHQL-NTEUORMPSA-N 258.302 3.634 30 1 CHEF CCCCCCCCC/C=C\CC/C=C/[C@H](O)[C@H](N)CO 84643227 RTQVJTLVVBJRJG-DWOXPFRDSA-N 297.483 3.700 30 1 CHEF CCn1cc(-c2[nH]c3c(C)cc(Cl)cc3c2C#N)cn1 587627305 SACRYYDFTKEOJR-UHFFFAOYSA-N 284.750 3.885 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2nccnc12 587911699 NIPPPWAONJMXNW-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF CC(=O)N(O)c1ccc(C=Cc2ccccc2)cc1 1857621906 RWXNJPBIVZZSQA-UHFFFAOYSA-N 253.301 3.599 30 1 CHEF C[C@H]1OC2=C(c3cc(C#N)ccc3OC2(C)C)n2cccc21 5577 CBLYKHUDJPDFEC-LLVKDONJSA-N 292.338 3.839 30 1 CHEF CCc1cc(C(C)=O)c(O)cc1OCCCC(C)(C)C#N 13650551 FDGDFIHZRUIPGJ-UHFFFAOYSA-N 289.375 3.866 30 1 CHEF N#Cc1cccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12 586889976 OKSGCVIQTDTVDN-KXBFYZLASA-N 285.350 3.806 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1F 587916013 ADGQQPCSXCUFJN-UHFFFAOYSA-N 285.705 3.759 30 1 CHEF Cc1cccc(/C=C/C=C/C(=O)/C=C/c2cccc(C)n2)n1 653803790 ZKSMRWMIHJWYCS-YEUATFEVSA-N 290.366 3.945 30 1 CHEF C=C(C)[C@@H]1CC(=O)[C@@H]2CCC[C@H](C)[C@@]2(C)[C@H]1OC(C)=O 2356500103 NRVGASKSPDCKLY-OHYFQZGNSA-N 278.392 3.526 30 1 CHEF C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 2356617892 WJIQCDPCDVWDDE-MLXPSGHXSA-N 286.415 3.943 30 1 CHEF CCOC(=O)[C@@]1(CCCCCCCc2ccccc2)CO1 40465745 GGFCSXYNYHHPEZ-GOSISDBHSA-N 290.403 3.902 30 1 CHEF C=C(C(C)=O)[C@@H](c1ccccc1)[C@H](O)c1ccccc1 473099815 HQFCOGAOYIFPCJ-ZWKOTPCHSA-N 266.340 3.649 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ncc1F 587917340 GMXWLDXCPXYBEM-UHFFFAOYSA-N 296.128 3.936 30 1 CHEF Cc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)c(C)c1 1857626358 WOOXIWPUGLRDIS-UHFFFAOYSA-N 280.323 3.928 30 1 CHEF O=C1C(O)=C(CCCc2ccccc2)C(=O)c2ccccc21 100685930 MNSCJLMXWJJSLM-UHFFFAOYSA-N 292.334 3.901 30 1 CHEF CC(C)c1cnc(C(=O)/C=C/c2ccc(N(C)C)cc2)cn1 103173350 JSSKMOPDEPGNOS-JXMROGBWSA-N 295.386 3.562 30 1 CHEF CCCC1=C2CC[C@]3(C)[C@H](O)CC[C@@H]3[C@H]2CCC1=O 253632640 CKAXFBMBMCBWSW-JFOHDYCDSA-N 262.393 3.633 30 1 CHEF CC(C)(Cl)c1nc2cc(C#N)cc(Cl)c2[nH]1 587008671 NBVVUIBEWOTCQJ-UHFFFAOYSA-N 254.120 3.562 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1N 587900717 QDULBIMWIIRNJY-UHFFFAOYSA-N 292.165 3.984 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(CC(C)=O)cc1 587905586 ASCKLCQYHYRNGX-UHFFFAOYSA-N 298.769 3.880 30 1 CHEF C#CCN1CCC(CCc2ccc(CCC)cc2)CC1 1857588374 SHFOAPATJWQHEZ-UHFFFAOYSA-N 269.432 3.917 30 1 CHEF C#CCNc1ccc2nc(C)c(-c3ccc(C)cc3)nc2c1 223515823 SZNUKTVHDKXINM-UHFFFAOYSA-N 287.366 3.959 30 1 CHEF O=C1c2ccccc2/C(=N/c2ccccc2)c2ccoc21 53243094 MWCCVCINGCSPSF-MNDPQUGUSA-N 273.291 3.993 30 1 CHEF CC1=C(C)C(=Nc2cccc(C(=O)O)c2)C(C)=C(C)C1=O 103195694 ISFKGBVARWDHQN-UHFFFAOYSA-N 283.327 3.713 30 1 CHEF Cc1ccc(C(=O)/C=C\c2nc3cc(Cl)ncc3[nH]2)cc1 587967966 QMMQCNDYLGMXDY-SREVYHEPSA-N 297.745 3.816 30 1 CHEF COc1ccc(Cl)cc1C#Cc1n[nH]c2ccccc12 587912414 OEDFNEXVDQSONQ-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1F 587916230 GRVCEZJWLCAUBS-UHFFFAOYSA-N 288.705 3.700 30 1 CHEF Nc1ccccc1C(=O)/C=C/c1ccc2ccccc2n1 141246396 NPUIVQQAQGTZPK-VAWYXSNFSA-N 274.323 3.713 30 1 CHEF COC1=CC(=O)c2c(c(C)c3c(C)coc3c2O)[C@H]1C 153595973 QVCIKHIFUYFWCW-QMMMGPOBSA-N 272.300 3.585 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3c(Cl)ccnc3[nH]2)c1 587187452 HHLWNYXUKADTOS-VIFPVBQESA-N 282.734 3.905 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)cs1 587917715 OUKQZMYJJCNVMF-UHFFFAOYSA-N 266.724 3.949 30 1 CHEF CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1CC=O 2356818268 DSEOMGZLHGEUMX-QWQRMKEZSA-N 296.414 3.702 30 1 CHEF C=CCCCCCC[C@@]1(C)SC(=O)[C@H](C)C1=O 169719294 SHGAQIKZHVGIAS-BXUZGUMPSA-N 254.395 3.750 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H]2C[C@@H]2N)c1 587905148 MXWJMAPLTKEXAV-IRXDYDNUSA-N 297.785 3.563 30 1 CHEF N#Cc1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1 1857743878 SONLAVGOPLDEEF-UHFFFAOYSA-N 253.692 3.755 30 1 CHEF CC[C@H](O)CCCC=CC#CC#CC=CC=CCl 2356688860 OZVJEURADNVSEB-INIZCTEOSA-N 262.780 3.799 30 1 CHEF O=Cc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 84690043 CZXZCFBHBUYECV-BJMVGYQFSA-N 254.260 3.534 30 1 CHEF CCCCCCCC(=O)OCCc1ccc(O)cc1 142967865 NTTPXOUIYZQWQL-UHFFFAOYSA-N 264.365 3.838 30 1 CHEF C/C=C/C=C/C#C[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C=O 238739601 PIGMDZYQTJVNHP-UTKQUJIGSA-N 254.373 3.930 30 1 CHEF N#Cc1ccc2c(C(=O)Cc3cccc(F)c3)coc2c1 587278907 WOMFDGAYMYNRMA-UHFFFAOYSA-N 279.270 3.869 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C=O)c1 587914825 DGSASZPHUALNSM-UHFFFAOYSA-N 288.705 3.700 30 1 CHEF C[C@]12CCC(=O)C=C1CCC[C@@H]2[C@H](O)c1ccccc1 36113918 NUZXUYJMSDKMTH-KURKYZTESA-N 270.372 3.816 30 1 CHEF C[C@]1(c2ccccc2)CC2=C(O1)C(=O)c1ccccc1C2=O 59289068 DNBCCGGESQQAPH-LJQANCHMSA-N 290.318 3.655 30 1 CHEF CCOc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1 587278751 KGWFONVQURTQHV-UHFFFAOYSA-N 291.306 3.934 30 1 CHEF COc1ccc(Cl)cc1C#Cc1sccc1[N+](=O)[O-] 587918806 JSFFXUOZJREVRH-UHFFFAOYSA-N 293.731 3.718 30 1 CHEF O=C(NO)c1ccc(NCc2csc3ccccc23)cc1 1911586758 KZHXHXSGSKVTLC-UHFFFAOYSA-N 298.367 3.632 30 1 CHEF CCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O 44351871 OBCJCWITXGBQCA-TZMCWYRMSA-N 282.380 3.700 30 1 CHEF C=C(C)[C@H]1C=Cc2ccc(O)cc2[C@]1(C)CCC(=O)O 147276743 NEWRSWUTFFASBV-RHSMWYFYSA-N 272.344 3.734 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cncc2cc[nH]c12 587911324 DUCKWKWKOXDTIO-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCCC4)C3)c2c1 38527248 FLIFBFBIFGKWET-GJZGRUSLSA-N 279.387 3.771 30 1 CHEF CCCCCCCCOC(=O)c1ccc(OC)c(O)c1 43356688 PVCQNQLJYXBTAT-UHFFFAOYSA-N 280.364 3.918 30 1 CHEF CC(C)c1cc2c(N/N=C\c3ccncc3)ncnc2s1 40393284 XNBNRALKGIYCIU-UWVJOHFNSA-N 297.387 3.656 30 1 CHEF N#Cc1cc(Cl)c2[nH]c(CCc3cccc(O)c3)nc2c1 586896290 ADTUGPMXZFKWAA-UHFFFAOYSA-N 297.745 3.579 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(N)c1C 587899993 KMVNCKBMUXRQKW-UHFFFAOYSA-N 271.747 3.639 30 1 CHEF CC(C)=CCC/C(C)=C/C(=O)c1cc(O)ccc1O 13340428 GUDWMKNWJMHSCP-FMIVXFBMSA-N 260.333 3.973 30 1 CHEF biogenic,in-vitro N#Cc1ccc(C2=NO[C@@H]3CCCC[C@@H]23)c(C(F)(F)F)c1 95580595 ZPKULMGMEASWIO-DGCLKSJQSA-N 294.276 3.870 30 1 CHEF O=C1C=C([C@H]2C=CCCC2)C(=O)C=C1[C@@H]1C=CCCC1 102071100 KQBSQLOEOXBTKV-OKILXGFUSA-N 268.356 3.704 30 1 CHEF N#Cc1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587629159 WTJPUFPZDJPKKZ-UHFFFAOYSA-N 262.593 3.851 30 1 CHEF N#Cc1c(-c2ccccc2F)[nH]c2cccc(F)c12 587635020 XZTOHMLICFJEPY-UHFFFAOYSA-N 254.239 3.985 30 1 CHEF C[C@@H]1CC=CC[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 587967764 RSQAQTDAGKGYDM-RKDXNWHRSA-N 272.739 3.553 30 1 CHEF C=C[C@H](c1ccccc1)c1cc(OC)c(O)cc1OC 13431267 BDTSIQXDGUXNMC-CYBMUJFWSA-N 270.328 3.727 30 1 CHEF CCCCCCCCCCC[C@H](O)[C@H](C)NC(C)=O 169332045 IIHODMXLVYVECB-HOCLYGCPSA-N 271.445 3.793 30 1 CHEF C=CCc1[nH]c2cccc(F)c2c1NC(=O)OCC 587635695 PGRFFPUDTPLLHR-UHFFFAOYSA-N 262.284 3.604 30 1 CHEF CC1=CC(=O)/C(=C(O)/C=C/c2ccc(C(C)C)cc2)C(=O)O1 198679229 ALBWWUFTOQTIDK-XGBORYRCSA-N 298.338 3.665 30 3 CHEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CC[C@@H](OC)C(C)=C2C1 2356393506 LUENTXRJJZAOQE-XNRPHZJLSA-N 264.365 3.559 30 1 CHEF CCNCCN=C1c2ccccc2[C@H]2C[C@@H]2c2ccccc21 27078801 MEXWDFCZVAGRNR-RTBURBONSA-N 290.410 3.718 30 1 CHEF CCC1=C2CC[C@]3(CC)[C@@H](O)CC[C@@H]3[C@@H]2CCC1=O 29476844 ZBYLVISPPYNXGG-JHNDHUHGSA-N 262.393 3.633 30 1 CHEF CCCCCCC[C@@]1(c2ccccc2)OC(=O)NC1=O 44031919 DNWLQPSILYIWAI-INIZCTEOSA-N 275.348 3.509 30 1 CHEF Cc1c(C#N)ccc([C@@](O)(C(C)C)C(F)(F)F)c1C 653858613 JQSOFDXIGDBUMX-ZDUSSCGKSA-N 271.282 3.581 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2[nH]ncc12 587911039 FQLJMRAAPWRTTB-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1OC 587916067 BRXYJBVXTLBUSL-UHFFFAOYSA-N 290.721 3.896 30 1 CHEF CC#Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587952662 ABANDEUIQZGIRS-UHFFFAOYSA-N 258.630 3.607 30 1 CHEF CC1(C)CCc2ccc3c(c2C1)C(=O)C(=O)C(F)=C3F 1857640740 WOYDNJCROYURMU-UHFFFAOYSA-N 276.282 3.575 30 1 CHEF C=CCCCC#CC#CC[C@H](O)CCCCCCC(=O)O 14494852 MKFHJJAOYAVQNC-KRWDZBQOSA-N 290.403 3.526 30 1 CHEF C#C[C@]1(O)CC[C@H]2[C@@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]21C 27639415 CLXHHBFTRYNQBO-WPVAHCMFSA-N 294.394 3.693 30 1 CHEF C=CCCOc1ccccc1-c1ccc(C(=O)O)o1 28529990 CYIAELNFWIVCQL-UHFFFAOYSA-N 258.273 3.600 30 1 CHEF CC(C)(C)/[N+]([O-])=C/c1nc(-c2ccc(Cl)cc2)ns1 40972466 SICJJMGGKBSSHA-IUXPMGMMSA-N 295.795 3.586 30 1 CHEF N#Cc1ccc(-c2ccc(-c3cccs3)o2)nc1 98083014 VJTKGCHAYMQTIL-UHFFFAOYSA-N 252.298 3.942 30 1 CHEF CCO[C@@H]1OC(O)=C(Cl)/C1=N\c1cc(C)ccc1C 102610755 PGGDNBPMNJGPSI-RGHBXIHOSA-N 281.739 3.735 30 1 CHEF C=C1[C@@H](C)CC[C@@]2(C)[C@@H]1CC=C1[C@H](OC)O[C@@H](OC)[C@@H]12 136230398 QKDCHWYRGLQTAP-GPJUBECRSA-N 278.392 3.517 30 1 CHEF CC[C@@H](N=O)c1ccc(-c2ccc(C#N)n2C)cc1 169723872 PLYHXQDDGCGXDS-CQSZACIVSA-N 253.305 3.781 30 1 CHEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@@H]1C[C@H]1C)CC2=O 587467176 DMOCIEMTHNUATR-OMPKRAJASA-N 299.370 3.618 30 1 CHEF C=C1[C@H](OC(C)=O)C[C@]23[C@H](C)CC[C@H](C(C)C)[C@@H]2[C@@H]13 2356456398 BSGDRMJQSPMYLV-AQVRVSCUSA-N 262.393 3.813 30 1 CHEF CCCC[C@H](C)C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2356812348 GFEBASDTOPBCBE-JTQLQIEISA-N 294.311 3.727 30 1 CHEF CCCCCCC[C@@H]1C[C@@H](O)[C@H](Cc2ccccc2)N1 2356874911 ZWOWUVBTGMGXFA-FGTMMUONSA-N 275.436 3.681 30 1 CHEF COc1ccc2c(N/N=C\c3ccc(F)cc3)ccnc2c1 64585994 IWBBRQGTQGIFFU-JAIQZWGSSA-N 295.317 3.829 30 1 CHEF CCCCCCCc1c(C)n(O)c(C)c(Cl)c1=O 95585261 SHQKZETZFHBYEL-UHFFFAOYSA-N 271.788 3.869 30 1 CHEF COC1=C(C(C)C)C2=C(C[C@@H]3C(=C2)C=CC(=O)C3(C)C)C1=O 136497315 OUUAVYINSHSCGO-CQSZACIVSA-N 298.382 3.534 30 1 CHEF O=C[C@@H](/C=N/c1ccccn1)c1nc2cc(Cl)ccc2o1 169688807 HWTDRLSGCVRTCX-NCMFSIOGSA-N 299.717 3.561 30 1 CHEF N#Cc1c(C2CCCCC2)[nH]c2cccc([N+](=O)[O-])c12 587647118 QMMSPRCKQZTFOJ-UHFFFAOYSA-N 269.304 3.995 30 1 CHEF C=CCC(C)(C)c1nc2cc(F)c(F)c(F)c2[nH]1 587954425 UIILAKVNPKWKTB-UHFFFAOYSA-N 254.255 3.834 30 1 CHEF C[C@@H]1CCCC(/C=N/c2ccc3c(c2)OCO3)=C1O 101505332 FQWGSDSANYLWIV-LYQMGENXSA-N 259.305 3.750 30 1 CHEF CCCCCCCCCCSC[N+](C)(C)CCO 103166882 RPRDGEWMFBQLDT-UHFFFAOYSA-N 276.510 3.887 30 1 CHEF O=c1c2ccccc2sn1/N=C/C=C/c1ccccc1 39173511 WFNFCHHUYMGMBD-YIERNNEGSA-N 280.352 3.610 30 1 CHEF C[C@@]1(C2CCN(C(=O)O)CC2)O[C@H]1c1ccc(Cl)cc1 32227634 IREAJWZCQVLMOT-ZFWWWQNUSA-N 295.766 3.560 30 1 CHEF N#Cc1ccc(-c2cc(-c3ccsc3)cnc2N)cc1 45337110 JTEJUYULULHKAN-UHFFFAOYSA-N 277.352 3.931 30 1 CHEF C=C(CCCOC(C)=O)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=O 238747601 SEVDEWFDYJQPGB-JKSUJKDBSA-N 280.408 3.917 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccnc(C)c1C 587900493 QLCROADHZGILTQ-UHFFFAOYSA-N 271.747 3.760 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C=O 587916004 ABHCZFSXMMZNAX-UHFFFAOYSA-N 288.705 3.700 30 1 CHEF C[C@H](O)CC[C@H](C)Oc1ccc(C#N)c(C(F)(F)F)c1 13983315 KRVFFDGCHCFFDP-UWVGGRQHSA-N 287.281 3.505 30 1 CHEF N#Cc1cccc(-c2nccc(NCc3ccccc3)n2)c1 4239332 WVPZYKQUSRFKLQ-UHFFFAOYSA-N 286.338 3.627 30 1 CHEF C=C(O)[C@H](C)/C=C/C=C(\C)[C@H]1CN[C@@H](C(=C)O)[C@@H]1C(=C)O 100777111 LQWRAFCAHSCBDJ-DCTURNQDSA-N 291.391 3.544 30 1 CHEF CCCCCCC[C@H](O)CCOC(=O)c1ccc(O)cc1 115696317 VDQIIJHFXZETRA-HNNXBMFYSA-N 294.391 3.661 30 1 CHEF CCCCCCCCOC(=O)c1cccc(O)c1 43356663 LAJACIZEQBXWOS-UHFFFAOYSA-N 250.338 3.910 30 1 CHEF C/C=C/C=C/C#C/C=C/C=C/CCCCC(=O)OC 238734134 NWFXMXAIHXHKDH-ZRIKKMCISA-N 258.361 3.968 30 1 CHEF C[C@H](c1ccc(N(C)C)cc1)c1nc2ccc(C#N)cc2[nH]1 587195040 FLPRAMOEAOBSGS-GFCCVEGCSA-N 290.370 3.652 30 1 CHEF CCCC/C=C\c1nc2cc(C#N)c(C#N)cc2[nH]1 587964982 FVLGSGJVDGKUHZ-WAYWQWQTSA-N 250.305 3.510 30 1 CHEF COc1cccc(-c2[nH]c3cccc(F)c3c2C#N)c1 587634717 CGLXUZDVNPOMDV-UHFFFAOYSA-N 266.275 3.854 30 1 CHEF C(#C[C@H]1C[C@@H]1c1c[nH]cn1)CCCCc1ccccc1 13795299 FIPDHFMNUIGIFM-IRXDYDNUSA-N 264.372 3.930 30 1 CHEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(O)c2O)c1 14781107 LIGYYTGBJGANPH-UHFFFAOYSA-N 282.339 3.927 30 1 CHEF COc1cccc(Nc2cc(C)nc(C)c2/C(C)=N/O)c1 27523495 IRABDHBTRVFLNL-XDHOZWIPSA-N 285.347 3.649 30 1 CHEF C/C=C/C#CC#C/C=C/CCC(=O)CCOCC(C)C 238785398 NWBBFKZMHPILQS-PMXBNEBOSA-N 272.388 3.538 30 1 CHEF C[C@]12C=CC(=O)C(O)=C1C=C[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 299805821 NMSKTPUZMBOAGF-XTBHHOAESA-N 298.382 3.525 30 1 CHEF Cc1ccnc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc12 586902201 VVGQRNFXDDYBTN-UHFFFAOYSA-N 299.333 3.926 30 1 CHEF C=C1CC[C@@H]2O[C@]2(C)CC[C@]2(COC)[C@H]1CC2(C)C 2356371249 HWUXKBPGRFANOE-DIECFANBSA-N 264.409 3.953 30 1 CHEF O/N=C(\Cc1ccccc1)c1cc2ccccc2[nH]1 103287834 CKXWOHJWALENJF-FBMGVBCBSA-N 250.301 3.589 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CC[C@@H]2N 587909450 WPORDAHNPCWGCF-KRWDZBQOSA-N 297.785 3.694 30 1 CHEF [N-]=[N+]=Nc1nc2cc(Br)ccc2nc1Cl 1857766400 UKRNJUHOFHZKKG-UHFFFAOYSA-N 284.504 3.988 30 1 CHEF COc1cc2cc(C#Cc3ccccc3)cnc2cc1OC 3834029 FIWNVHIDDOMDBP-UHFFFAOYSA-N 289.334 3.652 30 1 CHEF in-vivo CCCCCCCSC(=O)OCC[N+](C)(C)C 36338486 XMVIJBDXRKNDBR-UHFFFAOYSA-N 262.439 3.533 30 1 CHEF CCCCCCC[C@H]1OC(=O)Cc2cc(O)cc(O)c21 49757015 UBUGNGHURFYFHC-CQSZACIVSA-N 278.348 3.599 30 1 CHEF O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1ccccc1 101412643 OESOKCNFLBVONS-PKNBQFBNSA-N 283.714 3.558 30 1 CHEF C[C@H](/N=C1\CCCCCN1)[C@H](C)c1cccs1 169325087 ZRWHOIYXPCYKMJ-RYUDHWBXSA-N 250.411 3.802 30 1 CHEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@@H]1CCC#N)O2 587387817 XETWSHCEFFUXKS-ACJLOTCBSA-N 298.386 3.775 30 1 CHEF CC[C@]1([C@@H](C)C#N)CC(=O)c2ccc3c(c2O1)CCCC3 587503727 IFBVKLQXUMQJQI-KPZWWZAWSA-N 283.371 3.839 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c[nH]nc1C(C)(C)C 587903260 BKPYDECFCBEWOC-UHFFFAOYSA-N 288.778 3.769 30 1 CHEF COC1=Cc2ccnc3c2c(cc2ccccc23)C1=O 73164133 JCEMBQMSQCZTGZ-UHFFFAOYSA-N 261.280 3.572 30 1 CHEF CC(=O)CCC=C(C)C=CC1=C(C)C(=O)CC[C@@]1(C)CO 2356457630 WISFBGZZZDIQKY-SFHVURJKSA-N 290.403 3.536 30 1 CHEF C=C(C)[C@H](CCC(C)=O)C[C@@H]1O[C@]1(C)CC=CC(C)=O 2356795793 MLJVGWGTAHISFU-IXDOHACOSA-N 278.392 3.631 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccsc1C(=O)O 587918908 NDJGMFODARPSKN-UHFFFAOYSA-N 292.743 3.508 30 1 CHEF C=CC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600629 BMUMEMDIFJIERE-YJBOKZPZSA-N 296.322 3.689 30 1 CHEF C=CCCCCCCCC[C@H]1C[C@H](CC(=O)OC)C(=O)O1 685935553 JETQBRJUYZNEII-CABCVRRESA-N 296.407 3.788 30 1 CHEF biogenic,in-vitro CC[C@H](C)[C@]1(CC#N)NCCc2c(OC)ccc(Cl)c21 963257581 KXVWXVODFILCOC-ZBEGNZNMSA-N 292.810 3.649 30 1 CHEF C=C1C=C[C@@H](C(C)C)C[C@@H]1OC(=O)Cc1ccccc1 14588410 LRIJTJALEPQHJR-SJORKVTESA-N 270.372 3.929 30 1 CHEF biogenic,in-vitro CNc1sc(-c2cccc3ccccc23)nc1C#N 169345951 NKRUURKJNKWXSA-UHFFFAOYSA-N 265.341 3.877 30 3 CHEF C=CCN(C)[C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@@H]1C2 169372960 DHGPEGZWIDVWQG-KYJSFNMBSA-N 253.389 3.986 30 1 CHEF Cc1ccc(/C=C/C(=O)c2nc(O)c3ccccc3n2)cc1 1857576582 HQBAAXARXHWZSO-ZHACJKMWSA-N 290.322 3.540 30 1 CHEF CCCCC[C@@H](O)/C=C/C#CCCCCCC(=O)O 26577190 CSFMLNBVVOPZIR-NRMKIYEFSA-N 266.381 3.522 30 1 CHEF CCCCCCCCC=CC[C@@H](CNC(C)=O)OC(C)=O 2356306165 GADBMYAHURZBCI-KRWDZBQOSA-N 297.439 3.751 30 1 CHEF CC(C)c1ccc(/C=N\Nc2ccc(C(=O)O)cc2)cc1 33928698 ZGNHQEHSPFTQOL-WQRHYEAKSA-N 282.343 3.954 30 1 CHEF CCC(CC)=NC(=O)/C=C/C=C/c1ccc2c(c1)OCO2 45319352 QZEASIAXQNCZPZ-KQQUZDAGSA-N 285.343 3.772 30 1 CHEF CC(=O)[C@]1(C)CC[C@@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 40511678 PSVGTAYPKIYITQ-BNEJOLLZSA-N 272.388 3.863 30 1 CHEF Cc1ccc2ccc(/C=C/C(=O)c3ccncc3)nc2c1 141246985 DIBUIVIKSXYRDT-VOTSOKGWSA-N 274.323 3.834 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2cnn(C)c2c1 587907293 ILCQLZWHWPTAAM-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF Cc1ccc(/N=C/c2c(O)c3ccccc3oc2=O)c(C)c1 12489429 UKDGDWZNERCVLM-VXLYETTFSA-N 293.322 3.866 30 1 CHEF CC1=C(O)C(=O)C=C2C1=CC=C1C(C)(C)C(=O)CC[C@@]21C 27189218 WGLJVVLOYIJLOY-SFHVURJKSA-N 284.355 3.589 30 1 CHEF C=CCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3 29402269 KXMGMGIULOOKLL-QXAKKESOSA-N 283.415 3.597 30 1 CHEF CCCCCCCCCCCCC=C[C@H](O)[C@H](N)CO 2356543431 RBEJCQPPFCKTRZ-SJORKVTESA-N 285.472 3.534 30 1 CHEF CC1=C2C=Cc3c(O)c(C(C)C)cc4c3[C@]2(C)[C@@H](CC1=O)O4 2356713860 UKSUBIRNOIYQJA-APWZRJJASA-N 296.366 3.850 30 1 CHEF CCCCCCCCCC(=O)CC(=O)Nc1ccncn1 299870908 XCTWZMBFVTUMHI-UHFFFAOYSA-N 291.395 3.515 30 1 CHEF CCCCCCCCOC(=O)Cc1ccc(O)c(O)c1 222896285 YJQVKEIVXMKXQT-UHFFFAOYSA-N 280.364 3.544 30 1 CHEF C=C(C)CN(CC)c1cc(Oc2ccccc2F)ncn1 82067749 RQHMTHXWAXEDED-UHFFFAOYSA-N 287.338 3.810 30 1 CHEF Cc1cnc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586901868 PSHRVLWKOPKTCL-UHFFFAOYSA-N 299.333 3.926 30 1 CHEF N#Cc1ccc2nc(CSc3ccccc3C#N)[nH]c2c1 586964703 KEWBMIXJWKGMRZ-UHFFFAOYSA-N 290.351 3.599 30 1 CHEF O=C1C=CC(=O)c2c(/C=C/c3ccccc3)cccc21 1857630616 AWXFIBJICXPWHJ-MDZDMXLPSA-N 260.292 3.792 30 1 CHEF O=C(/C=C/C=C/c1ccccc1O)c1ccccc1 1772598806 FBDOJSNAHBTMDR-PHFXQHTASA-N 250.297 3.845 30 1 CHEF CC[C@]12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2 3943533 BCIVLSCOJWTHHI-QGZVFWFLSA-N 266.344 3.652 30 1 CHEF CC(=O)c1cccc2c1N=C1CC(C)(C)CC(=O)C1=CN2 104695191 PINZDOKPWLEWGO-UHFFFAOYSA-N 282.343 3.660 30 1 CHEF C=C(CCC=C(C)C(=O)O)[C@H]1CC=C(COC(C)=O)CC1 2356490278 CHHBOUOBKUQWFC-INIZCTEOSA-N 292.375 3.643 30 1 CHEF CCCC[C@@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1 103173911 ZTRBPIWLPGPGAG-AAEUAGOBSA-N 278.783 3.847 30 1 CHEF CCNc1nc(C)c(C(=O)/C=C/c2ccc(F)cc2)s1 73387858 URAOGDLHMHFEKV-RMKNXTFCSA-N 290.363 3.919 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(C#N)c1 587902112 KGGKLWBIGPKQGJ-UHFFFAOYSA-N 297.741 3.629 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccnc2[nH]ccc12 587910962 BQRDXPAEFRAHEF-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF C=CC[C@]1(CC)Oc2ccccc2-n2cccc2C1=O 5846284 IFPAKXYBMSSHDK-KRWDZBQOSA-N 267.328 3.777 30 1 CHEF C=C(CCCOC(C)=O)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O 2356451069 SEVDEWFDYJQPGB-HZPDHXFCSA-N 280.408 3.917 30 1 CHEF Cn1cccc1-c1[nH]c2ccc(F)c(Cl)c2c1C#N 587631410 BECBXVBJYBDPCJ-UHFFFAOYSA-N 273.698 3.838 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(O)cc(F)cc1F 587915559 UGEQLZUXXNTKQE-UHFFFAOYSA-N 294.684 3.732 30 1 CHEF COc1cccc(C(=O)/C=C/c2ccccc2)c1OC 13827259 IMVAAAMMBZRLSA-VAWYXSNFSA-N 268.312 3.600 30 1 CHEF C=CCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1O 15146361 FSPZHOXMDJHCKY-MBQXWXBHSA-N 280.408 3.916 30 1 CHEF CC1(C)C[C@@H](O)C[C@](C)(C/N=C(\S)c2ccccc2)C1 27078461 QCUOJKHVBCEEQF-PBHICJAKSA-N 291.460 3.940 30 1 CHEF CCCCCCCCCCCCCC[C@H]1N[C@@H](CO)[C@H]1O 43574668 VJAWFIMGECOXKZ-SQNIBIBYSA-N 299.499 3.771 30 1 CHEF [N-]=[N+]=Nc1ccc2c(c1)[C@@H]1CN[C@@H](C2)c2ccccc21 100740085 QACCYFDXYPOYGH-CVEARBPZSA-N 262.316 3.961 30 1 CHEF CCCc1c(O)ccc2c1O[C@](CC)([C@H](C)S)CC2=O 587492190 NLMPETGYHWMKNW-QFYYESIMSA-N 294.416 3.777 30 1 CHEF CC(=O)OCC(C)=C1C[C@]2(C)C(=CC1=O)CCC[C@H]2C 2356461344 CEWBGSRDSZRHHJ-PXAZEXFGSA-N 276.376 3.592 30 1 CHEF CCC1=C[C@](CC)(C[C@H](CC)[C@H]2O[C@H]2CC)OC1=O 2356549613 BSRWPBPJGIIMOY-ZIEJDFEHSA-N 266.381 3.622 30 1 CHEF C=C1OC(=O)C(=C(O)CCCCCCCCC)C1=O 2356648837 QYTRMFILTMNQMQ-UHFFFAOYSA-N 266.337 3.579 30 1 CHEF COc1ccc2cc(C3=CC(=O)CC(C)(C)C3=O)ccc2c1 61921096 WHSPOFNJMBZJGR-UHFFFAOYSA-N 294.350 3.800 30 3 CHEF OCC#Cc1c(-c2ccccc2)sc2ccccc12 66260255 LVPWOVMJDJXQBY-UHFFFAOYSA-N 264.349 3.912 30 1 CHEF O/N=C1/C=CC(/C=C/c2ccc(Cl)cc2)=C/C1=N/O 66252276 PQPXBJDMPZDBGQ-GQOLWBPJSA-N 274.707 3.510 30 1 CHEF CCCCCCCN1CCC=C(c2csc(N)n2)C1 36093061 PSODDODKEIFPDE-UHFFFAOYSA-N 279.453 3.785 30 1 CHEF C=C1C[C@H](c2ccc(OCc3ccccc3)cc2)OC1=O 653901699 FCIBKQLRLDGURV-QGZVFWFLSA-N 280.323 3.810 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H]1C[C@@H]1N 587902948 SNVAFKBTYMKSNB-IRXDYDNUSA-N 297.785 3.563 30 1 CHEF N#Cc1cc2nc(-c3ccc(Cl)cc3)[nH]c2cc1C#N 587070898 YBOYCPGRPDYYEW-UHFFFAOYSA-N 278.702 3.627 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(O)cnc1Cl 587903688 XFTJXVDUYYLKQC-UHFFFAOYSA-N 294.137 3.502 30 1 CHEF N#Cc1ccc2oc(C(=O)c3ccc(F)cc3)cc2c1 957653522 IPKKNEOGCFTQKK-UHFFFAOYSA-N 265.243 3.675 30 1 CHEF C=C1[C@@H](OC(C)=O)C[C@H]2[C@@H]3CC[C@H](C)[C@]12CC3(C)C 3994502 UZRAQUNNGNYEHD-JZFARQHMSA-N 262.393 3.957 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc([C@H](C)N)c1 587904101 BNWDWIREYZKOBK-LBPRGKRZSA-N 285.774 3.768 30 1 CHEF Cc1cc(C)cc(Sc2cccc(N)c2C#N)c1 20467 XJAXKMGTBCHILP-UHFFFAOYSA-N 254.358 3.909 30 1 CHEF COc1ccc2c(N/N=C/c3ccc(F)cc3)ccnc2c1 45202233 IWBBRQGTQGIFFU-RGVLZGJSSA-N 295.317 3.829 30 1 CHEF C/C(=N\C#N)N(Cc1ccccc1)Cc1ccc(Cl)nc1 103182127 WKOHAWIGHSNTOJ-DEDYPNTBSA-N 298.777 3.637 30 1 CHEF COc1ccc(N(CC#N)Cc2ccc(F)cc2F)cc1 473113314 IRMRYGYCCGCIEI-UHFFFAOYSA-N 288.297 3.504 30 1 CHEF N#Cc1cccc2nc(-c3cc(N)cc4ccccc34)[nH]c12 587252186 SLRZMEMVLGVDTA-UHFFFAOYSA-N 284.322 3.837 30 1 CHEF C=CCC(C)(C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587403978 BSRZCTHBBFWLFV-CQSZACIVSA-N 259.349 3.513 30 1 CHEF Cc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)cc1F 587638450 YGZUCNQEDSVSHZ-UHFFFAOYSA-N 294.285 3.852 30 1 CHEF CC(=O)/C=C/c1ccc(OCc2ccccc2)c(O)c1 1857555755 SKXLUIYYSZTJLZ-BQYQJAHWSA-N 268.312 3.573 30 1 CHEF CCCCCCC=CC#C[C@H](O)CCCCCC(=O)O 2356506292 IHRRJGGTQOBZEY-INIZCTEOSA-N 280.408 3.912 30 1 CHEF C=C1c2[nH]c3ccccc3c2[C@H]2NCC[C@@H]1[C@H]2CC 14825181 LBHQFFJIKVQRJZ-PEBVRCNWSA-N 252.361 3.872 30 1 CHEF C=C1C(=O)c2ccccc2O[C@H]1c1ccc(N(C)C)cc1 26014463 ZVMYVBSNNDGZTB-GOSISDBHSA-N 279.339 3.625 30 1 CHEF CCCC(=O)N(O)c1ccc2c(c1)Cc1ccccc1-2 27979637 RSSLCVXRAHAPIB-UHFFFAOYSA-N 267.328 3.780 30 1 CHEF Cc1nn(-c2ccccc2)c(O)c1/C=N/c1cccc(F)c1 101491648 WVKOWMURYBVPAT-YBFXNURJSA-N 295.317 3.776 30 1 CHEF COc1ccc(/C=C/C(=O)c2ccccc2O)c(Cl)c1 103172460 SWMYTEZXAFOOLM-VQHVLOKHSA-N 288.730 3.950 30 1 CHEF C#C[C@H](C(=O)N[C@H](C)c1ccc(Cl)cc1)C(C)(C)C 103179696 QDWHKLNMRVHFAO-BXUZGUMPSA-N 277.795 3.813 30 1 CHEF CCOC(=O)[C@@H](C)C1=C[C@]2(C)[C@@H](C)CCC[C@@H]2CC1=O 238786206 FQCJROZBKBSFET-APNQJHFZSA-N 278.392 3.527 30 1 CHEF C#Cc1cccc(-c2nc3ccc(OC(C)C)cc3[nH]2)c1 586879638 HTCGMDGNPVDJGE-UHFFFAOYSA-N 276.339 3.998 30 1 CHEF COc1ccc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2c1 587187170 DFHZIVAWBWGIRQ-LLVKDONJSA-N 277.327 3.866 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)cc1C=O 587900143 IRZLMSXFNVJTFA-UHFFFAOYSA-N 284.742 3.869 30 1 CHEF Cc1ccc(C(=O)/C=C/c2nc3ccc(F)cc3[nH]2)cc1 587965095 GWKRIMFKWGZKFF-CMDGGOBGSA-N 280.302 3.907 30 1 CHEF CC(=O)C=CC1=C(C)C[C@@H](OC(=O)C(C)C)CC1(C)C 2356455152 IXKTYYQNBZWEFH-CQSZACIVSA-N 278.392 3.836 30 1 CHEF CCc1cc(=S)n2c([nH]c3ccccc32)c1C#N 100496369 QRRPOVODEZWZSH-UHFFFAOYSA-N 253.330 3.584 30 3 CHEF CN(C)CCCN=C1c2ccccc2CCc2ccccc21 27078483 NBOTVTKJRBAJLU-UHFFFAOYSA-N 292.426 3.574 30 1 CHEF O/N=C1\CCC(C2CCCC2)=C1c1cccc(O)c1 115051212 UECJANHGUXLQNS-BMRADRMJSA-N 257.333 3.960 30 1 CHEF N#Cc1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1 587160903 ICQSVSTXDUPQBA-KGLIPLIRSA-N 277.302 3.845 30 1 CHEF C[C@H](/N=C1\CCCCCN1)[C@@H](C)c1cccs1 169325082 ZRWHOIYXPCYKMJ-NEPJUHHUSA-N 250.411 3.802 30 1 CHEF CCc1c(C)sc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)c1C#N 4084989 CLEGJDSKJZIAPJ-LOWVWBTDSA-N 288.416 3.865 30 1 CHEF C=CCn1c(C)cs/c1=N\N=C/C=C/c1ccccc1 169338344 BFXMDIDOTSODGG-WYRBRDIASA-N 283.400 3.644 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(CC#N)c1 587904592 RJHKFDKOZCMXRM-UHFFFAOYSA-N 281.742 3.814 30 1 CHEF Clc1ccccc1/C=N/c1ccc2c(c1)OCCO2 242003 FODNKMBVNKTGLZ-LICLKQGHSA-N 273.719 3.862 30 1 CHEF CCCN1CCC=C(c2c[nH]c3ccc(C#N)cc23)C1 26748982 GYKLLBCVDGYMIW-UHFFFAOYSA-N 265.360 3.539 30 1 CHEF N#Cc1nc2cc(Cl)c(Cl)cc2nc1C(F)(F)F 28950973 MPXRSGSDFOAJRC-UHFFFAOYSA-N 292.047 3.827 30 1 CHEF C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)CCC[C@]57[C@@H]([C@H]2C[C@H]1C[C@H]37)N4C6 38792151 LXRYNQDTYNAGIM-IKTLSZJQSA-N 281.443 3.852 30 1 CHEF in-vitro CSC(=CC(=O)/C=C/c1ccc(F)cc1)SC 95575608 UWDOJEINWOIQHD-VMPITWQZSA-N 268.378 3.975 30 1 CHEF O=C(/C=C/c1cnc2ccccc2c1)c1ccncc1 141241880 OTNLMCZBQYPLMG-AATRIKPKSA-N 260.296 3.526 30 1 CHEF C=C(C)[C@@]1(OC(C)=O)C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C 238749980 GGNKGOPDWHUHTC-VUCTXSBTSA-N 276.376 3.590 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(O)c(F)cc1F 587915800 UTILKBMJOQERLD-UHFFFAOYSA-N 294.684 3.732 30 1 CHEF CCCCCCCCCCC=C[C@@H]1C(=O)O[C@@H](C)[C@H]1O 2356504121 FNDFNTIMRAEYCT-HRCADAONSA-N 282.424 3.996 30 1 CHEF CC(=O)[C@@H]1[C@H]2[C@@H](C=C(C)[C@@H]1[C@]1(C)O[C@H]1C)CCC[C@H]2C 2356625904 FFYQDBBQFAYIDR-LUMSSKCHSA-N 276.420 3.998 30 1 CHEF C=C1CC[C@@H](C)[C@](C)(CCC(=O)O)CC=CC=C1C(=O)O 2356686759 REJAAYKOPDSYHA-DYVFJYSZSA-N 292.375 3.801 30 1 CHEF CCCCC/C=C\CC#CC#C/C=C/COC(C)=O 238789444 IGNIYJTXYTUVGD-QSAGCDLMSA-N 258.361 3.639 30 1 CHEF N#Cc1cc2c(cc1F)nc(-c1cncc(F)c1)n2C1CC1 473132759 WDGNUPYSACPMRO-UHFFFAOYSA-N 296.280 3.583 30 1 CHEF Cc1ccsc1C(=O)c1coc2cc(C#N)ccc12 587279488 JMOBJLNUNBKKCV-UHFFFAOYSA-N 267.309 3.905 30 1 CHEF C/C(=N\OCC(=O)O)c1ccc(CC2CCCCC2)cc1 169344760 XHLASQNVFTVEBP-QGOAFFKASA-N 289.375 3.635 30 1 CHEF C=CCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C 13835872 VSYYZPACPYZMFH-CCKFTAQKSA-N 285.431 3.883 30 1 CHEF O=C(/C=C\N(O)Cc1ccccc1)c1ccc(Cl)cc1 27327703 JFWUMYNXIBNKSL-KHPPLWFESA-N 287.746 3.928 30 1 CHEF Cn1c2c(c3ccccc31)CC/C2=N/Cc1ccncc1 27708354 WZUCBGIEQWSKJQ-SILNSSARSA-N 275.355 3.509 30 1 CHEF CCCCCCCCNC(=O)Cc1ccc(O)c(C)c1 43273779 BISWKEKJABQHCD-UHFFFAOYSA-N 277.408 3.720 30 1 CHEF CC(C)(C#N)C[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587506312 OVENYXLBNZOAST-CYBMUJFWSA-N 283.371 3.839 30 1 CHEF C[C@H](C#N)c1c(-c2cccnc2)[nH]c2cc(F)ccc12 587636811 JSADAEVPZTUPTI-SNVBAGLBSA-N 265.291 3.996 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)cc1O 587900052 GTRHTFKRNQKKCU-UHFFFAOYSA-N 272.731 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H]1C[C@H]1N 587902945 SNVAFKBTYMKSNB-IAGOWNOFSA-N 297.785 3.563 30 1 CHEF CCCCCCCCCC[C@H]1C[C@@]2(CCCO2)NC(=N)N1 1772576683 NODTXKHXBIVQCH-RDJZCZTQSA-N 295.471 3.910 30 1 CHEF COc1ccc(OC)c(C=CC(=O)c2cc(C)ccc2O)c1 2356638780 QILNEUAGOJMVCC-UHFFFAOYSA-N 298.338 3.614 30 1 CHEF C#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)o1 103258464 VPZCYPYXRFRDLS-UHFFFAOYSA-N 264.259 3.524 30 1 CHEF N#Cc1cccc(C2=NO[C@H]3CCCC[C@@H]23)c1C(F)(F)F 95578431 FKIFEZANLJGVLI-PWSUYJOCSA-N 294.276 3.870 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C=O)c1 587904098 BLBCSYVSJJODFE-UHFFFAOYSA-N 270.715 3.561 30 1 CHEF Cc1cccc(/C(=N/O)c2ccc(Cl)cc2)c1O 28760272 DVOUCWUFAZJUSR-DTQAZKPQSA-N 261.708 3.581 30 1 CHEF COc1ccccc1C/N=C(\N)c1ccc2ccccc2c1 13487839 USUBDEASZCSAFD-UHFFFAOYSA-N 290.366 3.754 30 1 CHEF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCCC#N 13835857 ZBXVPKYRDYUGBD-GDIGMMSISA-N 298.430 3.610 30 1 CHEF C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)CCC[C@]57[C@H]([C@@H]2C[C@H]1C[C@H]37)N4C6 100075335 LXRYNQDTYNAGIM-QBPOLWCGSA-N 281.443 3.852 30 1 CHEF in-vitro COc1ccc(Cl)cc1C#Cc1n[nH]c2cccc(C)c12 587913555 WMVSOCMFPBSZPV-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF C=C1CCC[C@]2(C)CC[C@H]([C@@H](C)C(=O)OC)C[C@@H]12 2356662965 OJTGUOYFUNIICR-ORIJERBGSA-N 250.382 3.958 30 1 CHEF Cc1ccc2ccc(-c3cc(C#N)cc(C#N)c3)cc2n1 28823068 KVBFHKKSOXHZCJ-UHFFFAOYSA-N 269.307 3.954 30 1 CHEF in-vivo C=C1C(=O)O[C@H](c2ccc(C)cc2)[C@H]1c1ccccc1 64526921 MOVUBWSSSFVLRD-IAGOWNOFSA-N 264.324 3.933 30 1 CHEF O=[N+]([O-])c1ccc(/C=N/Nc2ccnc3ccccc23)cc1 84709713 ATLLFOBKOOCGSH-WOJGMQOQSA-N 292.298 3.589 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)cc1 587906921 ZGTRCJSCFRDVJQ-UHFFFAOYSA-N 299.757 3.707 30 1 CHEF CCCCCCCCCC=CCCC=C[C@@H](O)[C@H](N)CO 2356543699 RTQVJTLVVBJRJG-QZTJIDSGSA-N 297.483 3.700 30 1 CHEF N#Cc1cc([N+](=O)[O-])ccc1Oc1c(F)cccc1F 301055629 CNSJUQCEGAWDGA-UHFFFAOYSA-N 276.198 3.537 30 1 CHEF CCCCCCCC[C@H](CC[C@H]1CCCN1)C(=O)O 1911573050 QJMLLNJTEWKSAH-HUUCEWRRSA-N 269.429 3.970 30 1 CHEF C[C@@H]1CCCC(C=Nc2ccc3c(c2)OCO3)=C1O 299872391 FQWGSDSANYLWIV-SNVBAGLBSA-N 259.305 3.750 30 1 CHEF aggregator COc1ccc(Cl)cc1C#Cc1ccc2c[nH]nc2c1 587907355 JZRDUGFLTVWCMZ-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF CC/N=C(/Cc1ccc2cc(C)ccc2c1)NCC 29416157 YFAIHPYDSLFZKD-UHFFFAOYSA-N 254.377 3.719 30 1 CHEF Cc1ccc(C#C/C=C/COC(=O)CC(C)C)s1 14593524 BMIBNQMBAFMHIM-GQCTYLIASA-N 262.374 3.554 30 1 CHEF Cc1cccc(C)c1NC1=C(O)C(=O)c2ccccc2C1=O 96914470 UXACOWAMJBSLHO-UHFFFAOYSA-N 293.322 3.564 30 1 CHEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OCCC)[C@@H]12 238771174 MAJLUSFFALGPAB-ZYUWZBRZSA-N 290.403 3.956 30 1 CHEF CC(C)(C)c1ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c2n1 587143423 RNJSCQWRGJPQCU-UHFFFAOYSA-N 294.333 3.933 30 1 CHEF N#Cc1ccccc1-n1nc2cc1Oc1ccc(F)cc1-2 587875981 WZHMRDJIAATLEA-UHFFFAOYSA-N 277.258 3.656 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)s1 587920328 DLEGAJMCOLUJCM-UHFFFAOYSA-N 292.743 3.508 30 1 CHEF COc1cccc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c12 587965168 HVLJTVOMFJELNZ-ZHACJKMWSA-N 292.338 3.776 30 1 CHEF CCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O 1857754008 QVFNZHKMFGHWTF-IJUARFSTSA-N 268.397 3.750 30 1 CHEF Cc1cccc2c(=O)[nH]c(-c3ccc(N=[N+]=[N-])cc3)nc12 27617696 HBEPJZYWTDGBAS-UHFFFAOYSA-N 277.287 3.840 30 1 CHEF Cc1ccccc1/N=C(\N)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 169325666 XNPIPCPSLVREEH-QIIPPGSGSA-N 285.435 3.746 30 1 CHEF C/C=C/C#CC#C/C=C/C=C/CCCCCC(=O)OC 238737806 VLEGOHXWJBYWGY-VIGTXSPVSA-N 270.372 3.805 30 1 CHEF C=C1CCC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12 238754782 OJTGUOYFUNIICR-HGTKMLMNSA-N 250.382 3.958 30 1 CHEF C[C@@H](S)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530240 BNJLUDIVOVWSEV-QLJPJBMISA-N 276.401 3.608 30 1 CHEF COc1ccc(Cl)cc1C#Cc1nccc2cccnc12 587913380 RRLVOJIHAOVAMQ-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF CON(C=C1C(=O)[C@@]2(C)CC[C@H]1C2(C)C)c1ccccc1 2356474906 HRFIHUOLFYANGY-CRAIPNDOSA-N 285.387 3.964 30 1 CHEF C=CCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3 5966712 IYHHLLSUHOSSMN-DFQSSKMNSA-N 297.442 3.940 30 1 CHEF CCOc1cccc(/C=N/c2cc(C)cc(C)c2O)c1O 13130797 XLNMAUXMYJSXSS-VCHYOVAHSA-N 285.343 3.864 30 1 CHEF N#Cc1ccc([C@H](c2ccc3[nH]ccc3c2)n2ccnc2)cc1 28569888 XASLSINSUIIGRS-LJQANCHMSA-N 298.349 3.874 30 1 CHEF N#Cc1ccc([C@H]2CCCCc3cncn32)c(Cl)c1 35283666 PMGYBDAXJPXXFO-OAHLLOKOSA-N 271.751 3.724 30 1 CHEF N#Cc1ccc(C2=NO[C@@H]3CCCC[C@H]23)cc1C(F)(F)F 95579563 KWOXBSUGDNAEGP-WCQYABFASA-N 294.276 3.870 30 1 CHEF CCCCCCCCCC/C=C/O[C@@H]1CN[C@@H](CO)C1 1857577864 NPZNUJCEFVUAJK-SFDDJJRUSA-N 283.456 3.770 30 1 CHEF C=C1C[C@@]2(O)O[C@@]3(C[C@]2(C)C(C)C)[C@H](C)CC[C@H]13 2356409747 QWBUANZZLINCDE-DGXTUMSLSA-N 250.382 3.502 30 1 CHEF O=C1C(O)=CC=C/C1=C\Nc1cccc2ccccc12 100548755 FCINCJCLKAUAPC-ACCUITESSA-N 263.296 3.716 30 3 CHEF C[C@H]1[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]2CC[C@@]1(C)C(=O)O 40511731 YQCXFQRUVLISPY-ORAGUKJUSA-N 288.387 3.605 30 1 CHEF C[C@]12CC[C@@H]3C[C@H](CCO)CC[C@@H]3[C@H]1CC[C@H]2C#N 253791718 TYPZAXRTOQNDAJ-RHJCGQNESA-N 261.409 3.751 30 1 CHEF CC#CCCCCCCCc1nc2ccc(C(=N)N)cc2[nH]1 587956609 GRYCXKGGYYNOKO-UHFFFAOYSA-N 296.418 3.753 30 1 CHEF C(=N/C1CCN(Cc2ccccc2)CC1)\c1ccccc1 1857589475 VVQPLYAHXAZPHF-HMMYKYKNSA-N 278.399 3.770 30 1 CHEF COc1cccc2c(=O)[nH]c(-c3ccc(N=[N+]=[N-])cc3)nc12 13782474 BLVUCZJFMHXSJA-UHFFFAOYSA-N 293.286 3.541 30 1 CHEF in-vivo Clc1ccc(/C=N\N=c2/cc[nH]c3ccccc23)cc1 48307387 BWUSWPIYIASFFG-ODLFYWEKSA-N 281.746 3.756 30 1 CHEF CN(C)CCC/N=C1/CC(C)(C)c2ccc(Cl)cc2N1 96908688 PJQBARGEWWZSHA-UHFFFAOYSA-N 293.842 3.783 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(C)nc1Cl 587902915 DVZBCTDFRVJRFP-UHFFFAOYSA-N 293.153 3.500 30 1 CHEF C#CCN[C@H]1CCc2c(NCc3cccc(C)c3)cccc21 1857549425 DDOPCALFDQASTE-FQEVSTJZSA-N 290.410 3.817 30 1 CHEF N#Cc1ccc(CSc2ccc3[nH]c(=N)sc3c2)cc1 1857606841 QGVLQSFGSQHYEK-UHFFFAOYSA-N 297.408 3.873 30 1 CHEF Fc1cccc(F)c1C#Cc1cccc2cnccc12 1857763967 NHOHKKUNMFBJEK-UHFFFAOYSA-N 265.262 3.913 30 1 CHEF CC=CC(=O)c1c(C)ccc2c1[C@@](C)(C=O)CC2(C)C 2356728931 YCLWCRCXZPDERE-GOSISDBHSA-N 270.372 3.892 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3cccc(F)c3[nH]2)c1 587187815 LIYQMVGSGLRBSX-SNVBAGLBSA-N 265.291 3.996 30 1 CHEF CC(C)(O)/C=C\c1ccc2[nH]cc(C[C@H]3OC3(C)C)c2c1 13378285 XGVSTWLICQYKIZ-XITLMJRVSA-N 285.387 3.672 30 1 CHEF C[C@H](Nc1[nH]c2ccc(O)cc2c1C#N)c1ccccc1 14978480 YUUDORNXNYABGN-NSHDSACASA-N 277.327 3.918 30 1 CHEF O=C1C=C[C@@](O)(c2cc3ccccc3s2)c2ccccc21 27626082 YXZVXMTXRDONRW-SFHVURJKSA-N 292.359 3.890 30 1 CHEF CCc1ccc(O)c(/C(=N/O)c2ccc(Cl)cc2)c1 28762119 IOQRRDPERMTVIA-BMRADRMJSA-N 275.735 3.835 30 1 CHEF C[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](C#N)C(C)(C)C 103178072 KBBUHVAFLHHTIM-SMDDNHRTSA-N 292.810 3.573 30 1 CHEF Fc1cccc(F)c1N/C(S)=N\N=C\c1cccs1 27734489 KFZVDHPRTKGWFF-VIZOYTHASA-N 297.355 3.758 30 1 CHEF C#C[C@]1(O)CCC2=C3C=Cc4cc(O)ccc4[C@@H]3CC[C@]21C 27651463 DKIQLHPGYOUWPE-DBVUQKKJSA-N 292.378 3.757 30 1 CHEF CCOC(=O)[C@H](C)C1=C[C@]2(C)[C@@H](C)CCC[C@H]2CC1=O 2356685791 FQCJROZBKBSFET-PFHKOEEOSA-N 278.392 3.527 30 1 CHEF Cc1cccc(N/N=C2/C(=O)c3ccc(C)cc3N=C2O)c1 96910626 IHYTYFRHHVBZRW-HKWRFOASSA-N 293.326 3.556 30 1 CHEF C=C1C(=O)N(c2ccccc2)N(c2ccccc2)[C@H]1CC 299871183 XZLCEWIMBBFZHH-KRWDZBQOSA-N 278.355 3.790 30 1 CHEF N#Cc1cccc2nc(CCc3ccccc3Cl)[nH]c12 587059545 RYYPYQNHCWKEIE-UHFFFAOYSA-N 281.746 3.873 30 1 CHEF C=CCc1cccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc12 587176451 KQKOUMAENJYXJR-UHFFFAOYSA-N 292.317 3.974 30 1 CHEF N#Cc1c(Cl)c2cccnc2n2c1nc1ccccc12 13218916 QJDWMTFGWKXMHT-UHFFFAOYSA-N 278.702 3.561 30 1 CHEF CCCSc1c(Cl)c(N)c(C#N)c(Cl)c1C#N 96909232 RRZLFIQZMQNEPC-UHFFFAOYSA-N 286.187 3.821 30 1 CHEF CCCCCCCCCCOC[n+]1ccc(/C=N/O)cc1 103181713 WZKOHZRLYHFOLX-UHFFFAOYSA-O 293.431 3.897 30 1 CHEF Cc1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2cc1Cl 587189953 GVLMBKUAKGIZQK-UHFFFAOYSA-N 283.718 3.769 30 1 CHEF C=CC[C@H](C)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587404328 WPTYSYRYTCVASJ-MEDUHNTESA-N 259.349 3.513 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)(C)N)cc1 587905856 KSFZVVUYGPEPOI-UHFFFAOYSA-N 299.801 3.942 30 1 CHEF C=CC[C@H](O)[C@H](C)CC[C@H](C)Cc1ccc(O)cc1 2356801533 RORSJQSHSRYVRR-VBQJREDUSA-N 262.393 3.924 30 1 CHEF CCC1=C2CC[C@]3(C)[C@H](OC(C)=O)CC[C@@H]3[C@@H]2CCC1=O 11680682 JDLUQDYTLSPFGS-AHCXZYCDSA-N 290.403 3.814 30 1 CHEF Cc1cc2c(C3CCCCC3)nc(O)nc2c(C#N)c1C 27871048 QKICQIURXFFSBT-UHFFFAOYSA-N 281.359 3.872 30 1 CHEF C=CCc1cc(OC)c(O)c(OC)c1CC=C(C)C 138705958 QTDGIJWVHKJACE-UHFFFAOYSA-N 262.349 3.647 30 1 CHEF C=C(CCC(=O)OC)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O 238737167 YYOBSKGBCIIJSK-ZIAGYGMSSA-N 266.381 3.527 30 1 CHEF CCCCNc1nc(CC)c(C#N)c2ccccc12 653717106 OCLIKTMZZLDEDK-UHFFFAOYSA-N 253.349 3.881 30 1 CHEF CCOC(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1 1857551462 UZXQPFDXSJUCSB-OUKQBFOZSA-N 280.323 3.656 30 1 CHEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@]5(C)CCC[C@@]43C=NC5)(C2)[C@@H]1O 2356400358 XLCWDHZKNOHVRF-NRVHICEFSA-N 299.458 3.991 30 1 CHEF CC(=O)[C@]1(C)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27728681 PSVGTAYPKIYITQ-OKDNKWQNSA-N 272.388 3.863 30 1 CHEF Cc1nc2c(OCc3ccccc3)ccc(C)n2c1CC#N 26172512 OTGZWVWSDVICJZ-UHFFFAOYSA-N 291.354 3.596 30 1 CHEF CC#CCCCCCCCc1nc2cc(OC)ncc2[nH]1 587956971 OJJVPSJNTIYUOU-UHFFFAOYSA-N 285.391 3.873 30 1 CHEF Nc1nc(-c2ccccc2)cn1/N=C/c1ccccc1Cl 5646871 ZJSBIUHUSLBZQR-VXLYETTFSA-N 296.761 3.668 30 1 CHEF C=C(C)[C@@H]1CC=C(C)[C@H](N=[N+]=[N-])CCC2=C[C@@H]1OC2=O 1857578739 VEVIMPQBDNSULH-MJBXVCDLSA-N 273.336 3.840 30 1 CHEF CCOc1cccc(/C=N/c2cccc(C(=O)O)c2C)c1O 1857643320 WZNUPHDBEROYPT-VCHYOVAHSA-N 299.326 3.548 30 1 CHEF C(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1 1533844 QNTNWSQRMBFBSH-UHFFFAOYSA-N 288.394 3.613 30 1 CHEF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H]1O[C@@H]12 13834652 COZFYXLTLKDMBB-RMNPVELVSA-N 290.447 3.767 30 1 CHEF Cc1nc(C#Cc2cnc(SC(C)(C)C)nc2)cs1 43152995 LAWCQFPGGKXTET-UHFFFAOYSA-N 289.429 3.532 30 1 CHEF N#Cc1ccc(SCCc2ccccc2)cc1C#N 95560731 IBTJMRRYPSOQHN-UHFFFAOYSA-N 264.353 3.765 30 1 CHEF C=CCc1ccc(OC)c(OC(=O)c2ccccc2)c1 238744177 DMYSIUBSQJBIDJ-UHFFFAOYSA-N 268.312 3.643 30 1 CHEF C=CC[C@@H](C)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587404324 WPTYSYRYTCVASJ-BDJLRTHQSA-N 259.349 3.513 30 1 CHEF Cc1cccc(OCc2nc3cccc(C#N)c3[nH]2)c1C 587564795 YBJXYMFCSGHIAI-UHFFFAOYSA-N 277.327 3.630 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C)c1 587902505 XMQIKHMUYKTTGH-UHFFFAOYSA-N 272.731 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(OC)c1 587904006 YWCGFLMAEKJKMP-UHFFFAOYSA-N 297.741 3.629 30 1 CHEF Cc1ccc(O)c(/N=C/c2coc3ccccc3c2=O)c1 1772579135 BBAWFFQZBJIJGQ-GIJQJNRQSA-N 279.295 3.558 30 1 CHEF N#Cc1ccc(-c2cnnc(-c3ccccc3)c2)cc1 13673496 YICWHQNQWIQUMG-UHFFFAOYSA-N 257.296 3.682 30 1 CHEF C[C@H]1[C@H](CCO)CC[C@@H]2[C@H]1CC[C@]1(C)[C@@H](C#N)CC[C@@H]21 27312422 CCGCEMOMUDICFZ-HJGLJVKWSA-N 275.436 3.997 30 1 CHEF C[C@]12CC[C@H]3C[C@@H](CCO)CC[C@@H]3[C@@H]1CC[C@@H]2C#N 27518923 TYPZAXRTOQNDAJ-IAFLNBNSSA-N 261.409 3.751 30 1 CHEF COc1ccc(N/N=C2\CCCc3ccccc3C2=O)cc1 45347850 VDZZVNGVBXAKOJ-LVZFUZTISA-N 294.354 3.682 30 1 CHEF O/N=C(/NC1CCCCC1)c1ccc2ccccc2c1 72183549 LFQXTFPDVQZTCI-UHFFFAOYSA-N 268.360 3.898 30 1 CHEF C=C(C)CN1Cc2cccc3c2[C@@H](C[C@H]1C)C(S)=N3 100871746 IQVBEPCXPPZDKU-DGCLKSJQSA-N 272.417 3.914 30 1 CHEF C#CCN[C@H]1CCc2c(NCc3cccc(F)c3)cccc21 1857603881 BUDYNTVKZDHFGC-IBGZPJMESA-N 294.373 3.648 30 1 CHEF Cc1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@@]13O[C@@H]3C2=O 2356421728 RYPYYHNKJXACLY-BPQIPLTHSA-N 286.371 3.502 30 1 CHEF C=CCCCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C 100871259 VSYYZPACPYZMFH-ZOCIIQOWSA-N 285.431 3.883 30 1 CHEF CC(O)=C(CC(=O)c1ccccc1)C(=O)c1ccccc1 2356819141 DZIUCMDROFGYAE-UHFFFAOYSA-N 280.323 3.974 30 1 CHEF CC(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@]21C 40403273 FAZNZOQAEBFDJI-LZVXQISVSA-N 288.343 3.751 30 1 CHEF CC[C@]1(O)CC(C)(C)c2cc(-c3ccc(C#N)n3C)ccc21 45315404 RXTQWWQEXOQALH-IBGZPJMESA-N 294.398 3.843 30 1 CHEF CC(C)c1ccc(C(=O)/C=C/C(=O)NC2CCCCC2)cc1 95588498 YXGGUSXIRUAREJ-OUKQBFOZSA-N 299.414 3.998 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ncnc2ccccc12 587913631 ZLMODUPNEHRTJL-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF CCCC1=C(O)[C@@](C)(CCCCCCO)SC1=O 13673265 ARPJNWKQMQFKRZ-CQSZACIVSA-N 272.410 3.574 30 1 CHEF Cc1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@]13O[C@H]3C2=O 169335969 RYPYYHNKJXACLY-CGTJXYLNSA-N 286.371 3.502 30 1 CHEF Cc1ccc(C)n1-c1c(C#N)cnn1-c1cccc(Cl)c1 1857766953 FGJXYGZASVZJGU-UHFFFAOYSA-N 296.761 3.805 30 1 CHEF C=C(C)c1cc2c(OC)c3ccc(=O)oc3cc2o1 238770992 QLYTXMYLEJKUGQ-UHFFFAOYSA-N 256.257 3.581 30 1 CHEF COc1cc(/C=C/C=C/C(=O)c2ccccc2O)ccc1O 95590968 AWAUDSUGWZKWGZ-JHMJBTLWSA-N 296.322 3.559 30 1 CHEF COc1ccc(/C=C/C=C/C(=O)c2ccc(O)cc2)c(O)c1 653781632 OADVRJRCYQYFCM-ZUVMSYQZSA-N 296.322 3.559 30 1 CHEF N#Cc1cccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c12 587174071 FNNMFLQXZDMXHD-UHFFFAOYSA-N 290.301 3.646 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3cccc(C(=O)O)c3[nH]2)c1 587187512 IHVWTLWOUSKEBD-SNVBAGLBSA-N 291.310 3.555 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(C(C)=O)c1 587901978 CNUPJHDMYZUUFF-UHFFFAOYSA-N 299.757 3.533 30 1 CHEF CCCN1[C@H](C)Cc2ccccc2[C@]12CCC[C@@H]2C#N 963227549 JMWUZRCXWFQHHB-QGPMSJSTSA-N 268.404 3.862 30 1 CHEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43C)[C@@H]1CC[C@@H]2O 13737732 JSCPJFKOQRKNTI-YQAXKJAASA-N 288.431 3.879 30 1 CHEF N#Cc1cc(/N=N/Nc2ccc(F)c(C#N)c2)ccc1F 169312068 XZUDDRXFQNWOKP-UHFFFAOYSA-N 283.241 3.819 30 1 CHEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)C=C[C@@H]12 29401984 AZYYCHFCXKSJMA-KZYORJDKSA-N 286.415 3.655 30 1 CHEF CCCC/C=C\C#CC#C[C@@H](O)CCCCCCC(=O)O 33822305 BFYLXOBBDBQUMB-KEGWNNHHSA-N 290.403 3.526 30 1 CHEF in-vitro O=C1ON=C(c2cccs2)/C1=C/c1cccc(Cl)c1 40810465 LPMFIEPUVFXHKX-FLIBITNWSA-N 289.743 3.746 30 1 CHEF CCC(CC)=N/N=c1/[nH]c(-c2ccc(OC)cc2)cs1 96928887 QJPUURMHMCBJFX-UHFFFAOYSA-N 289.404 3.829 30 1 CHEF Cc1cc(Cl)ccc1C#Cc1nc2cccc(O)c2[nH]1 587066428 BOHQHPVDZONXRF-UHFFFAOYSA-N 282.730 3.630 30 1 CHEF Cc1ccc2c(ccc3nc(-c4ccc(N)c(C#N)c4)[nH]c32)n1 587249953 QECPGJVLKGHDSL-UHFFFAOYSA-N 299.337 3.540 30 1 CHEF C=C(C)[C@@H]1CC[C@]2(C1)[C@@H](C)CC(=O)C[C@H]2COC(C)=O 2356508911 UPQKFIGLUXJNGN-GUSZCTEKSA-N 278.392 3.527 30 1 CHEF O=C1C=CC(Cl)=C/C1=C\C=C1\C=Cc2cccc(O)c2N1 15961971 SJLAKMUMGHLHIX-UXBOFMKTSA-N 297.741 3.903 30 3 CHEF C=C1[C@H](OC(C)=O)C[C@H]2[C@@H]3CC[C@H](C)[C@]12CC3(C)C 3994503 UZRAQUNNGNYEHD-HKUUDPCDSA-N 262.393 3.957 30 1 CHEF CC(=O)n1c(/C=N/c2ccccc2)c(O)c2ccccc21 15973874 GDTVTHHTVHGYRO-WOJGMQOQSA-N 278.311 3.758 30 1 CHEF COc1ccc(Cl)cc1/C=C/C(=O)c1ccccc1O 96923905 KSNPOIMXQRUHOY-SOFGYWHQSA-N 288.730 3.950 30 1 CHEF Cc1ccc2[nH]c(C)cc(=NN=Cc3cccc(F)c3)c2c1 253685302 WNFVKLDPRSAYDW-UHFFFAOYSA-N 293.345 3.859 30 1 CHEF N#Cc1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1 587081094 RSPKTVKQMRTMKM-HNNXBMFYSA-N 295.729 3.764 30 1 CHEF CC(=O)c1c(C)[nH]c(-c2[nH]c3cc(F)ccc3c2C#N)c1C 587636900 OMISMDRIVZDKCI-UHFFFAOYSA-N 295.317 3.993 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)cc1 587904884 BMLUTUUXQNHWHL-UHFFFAOYSA-N 267.715 3.620 30 1 CHEF O/N=C(\NC1CCCCC1)c1ccc(Br)cc1 72183925 GJZZMKORZALJNH-UHFFFAOYSA-N 297.196 3.507 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)c(O)c(C#N)c1 587903524 IJMFKGNVARZCHO-UHFFFAOYSA-N 297.741 3.634 30 1 CHEF CC1(C)[C@H]2Cc3c(nc(N)c(C#N)c3-c3ccccc3)[C@@H]1C2 653720568 IHKXGQGJLKTKNJ-WFASDCNBSA-N 289.382 3.888 30 1 CHEF C[C@H]1CCN(c2ccccc2)N1[C@H](S)Nc1ccccc1 2356866617 WGNCMRKFQIORKK-WMLDXEAASA-N 299.443 3.828 30 1 CHEF N#Cc1ccc([C@@H](c2cccc3[nH]ccc23)n2ccnc2)cc1 40394817 LYPJPGBLFNASKO-IBGZPJMESA-N 298.349 3.874 30 1 CHEF O=C(/C=C/c1ccc2ccccc2n1)c1ccnc(F)c1 203717818 JMCJFQZHOMQPLM-BQYQJAHWSA-N 278.286 3.665 30 1 CHEF Cc1cccc(F)c1C(=O)c1coc2cc(C#N)ccc12 587277691 CNODVPOHHUKVST-UHFFFAOYSA-N 279.270 3.983 30 1 CHEF CCCCCC#CC#C/C=C/CCCCC[C@@H](O)C(=O)O 64633955 RCWDHZPKSISOFD-SXSDINLZSA-N 290.403 3.526 30 1 CHEF C#CC(CC)(CC)NCc1coc(-c2ccc(OC)cc2)n1 72179869 JUQXIYUXJXXTLZ-UHFFFAOYSA-N 298.386 3.632 30 1 CHEF C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1/C=C/C(C)=O 85647699 BQLIBSZGTNAGNT-AZKZYPNSSA-N 290.403 3.995 30 1 CHEF C=CCCC[C@H]1CN([Si](C)(C)C(C)(C)C)C1=O 195349486 YXYFCDQCYHMNHU-LBPRGKRZSA-N 253.462 3.806 30 1 CHEF CCCC1=C2CC[C@@]3(C)[C@@H](CC[C@H]3O)[C@@H]2CCC1=O 253632642 CKAXFBMBMCBWSW-UOJCXKCYSA-N 262.393 3.633 30 1 CHEF C=CCc1cccc2nc(C34CCC(CO)(CC3)CC4)[nH]c12 586895689 UBYRNBXKWHMSEQ-UHFFFAOYSA-N 296.414 3.876 30 1 CHEF Cc1ccc(-c2nc3ccc(F)cc3[nH]2)cc1C#N 587187234 FPXXATQBFVZUOR-UHFFFAOYSA-N 251.264 3.549 30 1 CHEF COc1ccc(/N=C/C2=C(O)c3ccccc3C2=O)cc1 13468690 GOKQVLOLPBQANJ-VCHYOVAHSA-N 279.295 3.563 30 1 CHEF CC(C)/C(Cl)=N\OC(=O)Nc1ccc(F)cc1F 73257943 JYWOQKWVHCERNF-MHWRWJLKSA-N 276.670 3.722 30 1 CHEF CC#CC#CCCCCCC/C=C/C(=O)NCC(C)C 219534493 HXUDRRKZZBAXQR-CCEZHUSRSA-N 273.420 3.682 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3ccnc(Cl)c3[nH]2)c1 587189173 YWUGBMMILSXKGA-VIFPVBQESA-N 282.734 3.905 30 1 CHEF Clc1ccc(-c2nnc(/N=C/c3ccco3)o2)cc1 1857612537 ATTJRDYQAFYLOE-OVCLIPMQSA-N 273.679 3.734 30 1 CHEF C=C(C)C1=CC[C@H](C)C[C@H]1[C@@H]1[C@@H](O)C[C@H](C=CC)C[C@H]1O 2356333377 QMIANVGIEQRZTM-XVPOXYMYSA-N 290.447 3.859 30 1 CHEF Cc1ccc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)s1 13143549 VUAUGKILKHZLDI-CHHVJCJISA-N 294.763 3.854 30 1 CHEF C=CCCCC/C=C\C=C\C#CC#C/C=C\COC(C)=O 17109043 SSVVJPYTBYRAMR-PUZUPNRISA-N 282.383 3.971 30 1 CHEF N#CC[C@]1(C2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587502863 FSVGJEWLTLQQMS-LJQANCHMSA-N 295.382 3.983 30 1 CHEF CC[C@@H](CCC=CC#Cc1cccs1)OC(C)=O 2356748597 JVNICYWESRURJC-AWEZNQCLSA-N 262.374 3.778 30 1 CHEF CO/N=C\c1ccc2c(c1)Sc1ccccc1O2 1858291 AUVRMLAAPHGBTP-DHDCSXOGSA-N 257.314 3.924 30 1 CHEF CCn1c2ccccc2c2cc(/C=N\OC)ccc21 27105561 JEQHOCLLWCPVHH-BOPFTXTBSA-N 252.317 3.795 30 1 CHEF CC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccs1 1772576566 GOWKGUFZWPZQIB-NKYSMPERSA-N 299.399 3.772 30 1 CHEF CCCCCCCCCC=CC#CC=COC[C@@H](O)CO 2356628004 DLSPCSIOTSYWBY-SFHVURJKSA-N 294.435 3.570 30 1 CHEF C=C1c2[nH]c3ccccc3c2CN2CC[C@H]1/C(=C/C)C2 897977 LCVACABZTLIWCE-XHAHAKLZSA-N 264.372 3.963 30 1 CHEF N#Cc1cccc(-c2cc(NCc3cccs3)ncn2)c1 4268142 FUTVXLVRHFUBJI-UHFFFAOYSA-N 292.367 3.689 30 1 CHEF Clc1nnc(N/N=C\c2ccccc2)c2ccccc12 32236528 XWEDVIXMINEDLB-YVLHZVERSA-N 282.734 3.729 30 1 CHEF C#CCOc1ccccc1C(=O)/C=C/c1ccc(OC)cc1 45357804 BACCHHPJZBVKFJ-JLHYYAGUSA-N 292.334 3.603 30 1 CHEF C#Cc1ccc(-c2c[nH]c(-c3c(F)cccc3Cl)n2)cn1 64573678 ZWVXGTRNTIBGGU-UHFFFAOYSA-N 297.720 3.913 30 1 CHEF Cc1cccc(C(=O)c2coc3cc(C#N)ccc23)c1 587278316 FJRMVYHDYAXKCH-UHFFFAOYSA-N 261.280 3.844 30 1 CHEF N#Cc1c(C2CCCC2)[nH]c2cccc([N+](=O)[O-])c12 587646828 LABVSVZTYUEXRP-UHFFFAOYSA-N 255.277 3.605 30 1 CHEF CC(=O)/C=C/c1cnc(C)c2c1COC1(CCCCC1)O2 1857656942 SWQISAKZBWIDIS-VOTSOKGWSA-N 287.359 3.562 30 1 CHEF CCCC[C@H](C=C1C(=O)CC[C@H]1CC(=O)OC)CC 1857775121 PLFVKHNFFBLBAJ-OLZOCXBDSA-N 266.381 3.671 30 1 CHEF CC(=O)OCC(C)=C1C[C@]2(C)C(=CC1=O)CCC[C@@H]2C 2356461345 CEWBGSRDSZRHHJ-SJCJKPOMSA-N 276.376 3.592 30 1 CHEF CC1CCN(c2c(C#N)c(Cl)nc3ccccc23)CC1 33308056 CRDZWVKCVOVYIO-UHFFFAOYSA-N 285.778 3.996 30 1 CHEF CCCCCCCN1CCC(Cc2c[nH]cn2)CC1 36338499 PKTDABXMBJERIM-UHFFFAOYSA-N 263.429 3.635 30 1 CHEF in-vivo Cc1c/c(=N\N=C/c2ccccc2F)c2cc(F)ccc2[nH]1 48307236 AVVXEVLIAAHHEK-JMIUGGIZSA-N 297.308 3.689 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(CO)c(C)c1 587903571 JYVYBSPBSFZYRS-UHFFFAOYSA-N 286.758 3.549 30 1 CHEF Cc1cc(C)cc(OCc2nc3cccc(C#N)c3[nH]2)c1 587564382 KGOUKRSGYNYXAS-UHFFFAOYSA-N 277.327 3.630 30 1 CHEF [N-]=[N+]=Nc1cccc2c(=O)c3cccc(CC(=O)O)c3oc12 28710087 FOAHMVRNDJLBRT-UHFFFAOYSA-N 295.254 3.515 30 1 CHEF COc1cccc(/N=C/c2coc3ccccc3c2=O)c1 40949355 ICUSIEPLKJDRDL-VCHYOVAHSA-N 279.295 3.552 30 1 CHEF N#Cc1c(Oc2cccc(Cl)c2)cccc1[N+](=O)[O-] 230567869 HWUZWIJZJNQRKK-UHFFFAOYSA-N 274.663 3.912 30 1 CHEF N#Cc1ccc2c(C(=O)[C@@H]3C[C@H]4CC[C@H]3C4)coc2c1 587278269 LYKJMLFYYUXUMW-VHRBIJSZSA-N 265.312 3.923 30 1 CHEF Cc1ccc(C(=O)/C=C/c2nc3ccccc3[nH]2)cc1 587965714 PCMJBHSNWHSHBH-ZHACJKMWSA-N 262.312 3.767 30 1 CHEF CCCc1c(O)ccc2c1O[C@@](CC#N)(C1CCC1)CC2=O 587466577 AFMXPYMFLWTXKW-GOSISDBHSA-N 299.370 3.762 30 1 CHEF C=CCOCCC=C1c2ccccc2[C@@H](OC)[C@@H]1C 1857623267 XNZDUOBXSCICTB-DYVFJYSZSA-N 258.361 4.000 30 1 CHEF C=CCN(CC=C)[C@H]1CCc2ccc(O)cc2C1(C)C 13583920 SNFJJCDHDZXMFR-KRWDZBQOSA-N 271.404 3.659 30 1 CHEF Cc1cccc(C#Cc2ccc([C@H]3C[C@@H]3C(=O)O)cc2)c1 95595801 QHPCGQIQJJVYJB-MSOLQXFVSA-N 276.335 3.583 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C2(N)CC2)cc1 587906218 VDPGFFUAWMCXHT-UHFFFAOYSA-N 297.785 3.696 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C)O)s1 587920250 BAUINYNKHUSVSK-SNVBAGLBSA-N 292.787 3.863 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1C=O 587915834 WZRNHLDVVQOLOU-UHFFFAOYSA-N 288.705 3.700 30 1 CHEF C=CCc1cccc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c12 587149120 DAPHFVHQBQCOGL-HNNXBMFYSA-N 299.324 3.618 30 1 CHEF CN(C)/C=C1\C(=O)c2ccccc2O[C@@H]1C1CCCCC1 482539 NRPVCLUVCYXKMQ-NKAIQICCSA-N 285.387 3.656 30 1 CHEF CC(=O)N(CCc1ccccc1)[C@@](C)(C#N)c1ccccc1 1647928 QCIKQMBLZNMIAH-IBGZPJMESA-N 292.382 3.517 30 1 CHEF COc1ccc2nc(CSc3ccccc3C#N)[nH]c2c1 586964645 IRBFKJHNACIVEN-UHFFFAOYSA-N 295.367 3.735 30 1 CHEF CC[C@@]1([C@H](C)C#N)CC(=O)c2ccc3c(c2O1)CCCC3 587503730 IFBVKLQXUMQJQI-XIKOKIGWSA-N 283.371 3.839 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1N 587901253 XRFPFDNXVWRAKT-UHFFFAOYSA-N 292.165 3.984 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H]1C[C@@H]1N 587902949 SNVAFKBTYMKSNB-SJORKVTESA-N 297.785 3.563 30 1 CHEF Cc1sc2c(c1C)CCN[C@@]21CCc2c(C#N)cccc21 963016705 ZTUISZIOEDVKAQ-GOSISDBHSA-N 294.423 3.572 30 1 CHEF CC(C)OP(=O)(OC(C)C)c1ccccc1CS 53296834 JFZVPWMZPZJUTE-UHFFFAOYSA-N 288.349 3.785 30 1 CHEF in-vivo C[C@]12CC[C@@H]3C[C@@H](CCO)CC[C@H]3[C@@H]1CC[C@@H]2C#N 27518924 TYPZAXRTOQNDAJ-FFWIBEFTSA-N 261.409 3.751 30 1 CHEF C=C(C)[C@@H]1CC[C@]2(C1)[C@@H](C)CC(=O)C[C@@H]2COC(C)=O 2356508910 UPQKFIGLUXJNGN-CRNXPOROSA-N 278.392 3.527 30 1 CHEF CCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1 2356874914 ZWOWUVBTGMGXFA-SQNIBIBYSA-N 275.436 3.681 30 1 CHEF C=C[C@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587815005 XMNJXUOUONDUGJ-YMTOWFKASA-N 298.199 3.914 30 1 CHEF CC1(C)CC(=O)C(/C=N/Cc2cccs2)=C(O)C1 5130850 AVKKSYXLCIKXRW-OQLLNIDSSA-N 263.362 3.520 30 1 CHEF CC[C@H](C)[C@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1 299848164 HCBPKHMSUYDAJU-WDMOLILDSA-N 278.783 3.703 30 1 CHEF CCC[C@H](C)[C@@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1 587387969 XTBPUHCZEUQKSK-YVEFUNNKSA-N 286.375 3.631 30 1 CHEF N#Cc1c(-c2ccc[nH]2)[nH]c2cc(Cl)c(F)cc12 587632607 LQYWQXZGZGOPKQ-UHFFFAOYSA-N 259.671 3.827 30 1 CHEF C=CCCCCCCC=CC[C@@H](CNC(C)=O)OC(C)=O 2356306623 OSCKENFFHJHERR-KRWDZBQOSA-N 295.423 3.527 30 1 CHEF CCCCCCCC=CC[C@H](O)[C@@H]1CCCC(=O)O1 2356427250 UCVZBUBBCKGYSY-GJZGRUSLSA-N 268.397 3.750 30 1 CHEF CC(C)n1c(N/C=C2\C=CC=CC2=O)nc2ccccc21 103919277 IADRDCLWFZVNDO-ACCUITESSA-N 279.343 3.608 30 3 CHEF C=CCCCCCCCCC[C@@H](O)[C@H](C)NC(C)=O 40919016 SDKHVQPJHUWWJI-GOEBONIOSA-N 269.429 3.569 30 1 CHEF COc1cccc([C@H](C)Cc2nc3ccc(C#N)cc3[nH]2)c1 587932447 UNWXDEDFTQUIKP-GFCCVEGCSA-N 291.354 3.789 30 1 CHEF CCc1ccc(NC(=S)N/N=C/c2cccs2)cc1 653747684 LCJHPDUULFRLRH-XNTDXEJSSA-N 289.429 3.631 30 1 CHEF C[C@H](NC(=O)c1cccs1)[C@@H](S)c1ccccc1 336578 RLAAMGKVLHSFND-GXFFZTMASA-N 277.414 3.538 30 3 CHEF C=CCCCCC=CC=CC#CC#CC=CCC(=O)OC 2356437472 TYFCMSPPVAIFCP-UHFFFAOYSA-N 282.383 3.971 30 1 CHEF C=CC[C@@]1(C)CCCC[C@]1(O)C[S@](=O)c1ccccc1 102961511 MNHNOMPUSCDZMJ-ABSDTBQOSA-N 292.444 3.682 30 1 CHEF CON=C(c1ccc2cccccc1-2)C(F)(F)F 2356840406 MQKIJZNVOWYBJV-UHFFFAOYSA-N 253.223 3.704 30 1 CHEF CCc1cc2c(N/N=C\C(C)(C)C)ncnc2s1 40394046 LLWCGAAUHISIMG-APSNUPSMSA-N 262.382 3.698 30 1 CHEF CC#C[C@@]1(O)CC[C@@]2(CCC)c3ccc(O)cc3CC[C@@H]2C1 40847995 RGAJTKFRBSFZLX-NSISKUIASA-N 298.426 3.931 30 1 CHEF O/N=C(\C=C\c1ccncc1)c1cc2ccccc2cc1O 473249625 XBZDWMURTIRIFP-AAUJSHSYSA-N 290.322 3.832 30 1 CHEF N#Cc1cccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885006 SOCXYLBJZDLUBL-NASWQRNTSA-N 277.371 3.902 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3cccc(C#N)c3[nH]2)c1 587188313 POEDQRRWQAEJKY-NSHDSACASA-N 272.311 3.729 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(C)s1 587921172 WKFLXWWTOZOSOY-UHFFFAOYSA-N 263.749 3.513 30 1 CHEF CCc1ccc(/C=C2\Oc3cccc(O)c3C2=O)cc1 199396500 BRMNPIDDGBEYGJ-GDNBJRDFSA-N 266.296 3.571 30 1 CHEF CCO/N=C\c1ccc2oc(-c3ccccc3)cc(=O)c2c1 6040352 MUXBPGNSFGGFPI-UNOMPAQXSA-N 293.322 3.830 30 1 CHEF CCCCCCCCC(=O)NCCCC[C@H]1CCC(=O)O1 42802672 FWJJUSVRGVMJSS-HNNXBMFYSA-N 297.439 3.729 30 1 CHEF Cc1ccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2c1 587189787 DYDXWQSXLKHZQM-GFCCVEGCSA-N 277.327 3.883 30 1 CHEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(CCC)[C@@H](N)C=O 2356426365 VTBWPFCNNQSZOA-FWKYDSFPSA-N 275.436 3.557 30 1 CHEF COc1ccc(C#CC=CCOc2ccc(OC)cc2)cc1 2356544705 ZWOWJNDTICMQMK-UHFFFAOYSA-N 294.350 3.691 30 1 CHEF COc1ccc(/C=C2/CC[C@@H]3C(=O)CCC[C@@]3(C)C2=O)cc1 31719291 ICUCUBJKXKPDLK-CIRMYZKHSA-N 298.382 3.817 30 3 CHEF Cc1cccc(/C=C/C(=O)c2nc3ccccc3[nH]2)c1 7135777 JYPSKRDZXFRMNJ-MDZDMXLPSA-N 262.312 3.767 30 1 CHEF O=C(NO)c1cc2ccc(NCc3ccccc3)cc2s1 28899955 PXAZSFUSHCSCKL-UHFFFAOYSA-N 298.367 3.632 30 1 CHEF CC[C@@H](C)[C@H](C[C@H](S)Cc1ccccc1)C(=O)O 36153565 VDATWKAMPFJTGR-BNOWGMLFSA-N 266.406 3.665 30 1 CHEF CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@@H](N)CO 59207457 RTQVJTLVVBJRJG-SEXYCKHXSA-N 297.483 3.700 30 1 CHEF in-vitro O=C1C(O)=C(CSc2ccccc2)C(=O)c2ccccc21 95594200 KRVUXEPQRRLJFM-UHFFFAOYSA-N 296.347 3.670 30 1 CHEF C=CCN1CCC[C@@]2(c3cccc(OC)c3)CC[C@H]1C2 195322423 HMGNOXAALIBRPX-FUHWJXTLSA-N 271.404 3.767 30 1 CHEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)CC)[C@@H]2C 2356668208 HUSBFXYHJABOAS-GKEYINFOSA-N 290.403 3.836 30 1 CHEF O=C1OCC(c2ccccc2)=C1[C@@H](S)c1ccccc1 2356714565 BSKWCCNKYBCTTI-INIZCTEOSA-N 282.364 3.668 30 1 CHEF C=C1C=C(C)CC(C)(C)[C@]1(O)Cc1ccc([N+](=O)[O-])cc1 13755720 URMJZNZDTMFUKD-KRWDZBQOSA-N 287.359 3.801 30 1 CHEF COc1ccc(/C=C/C=C(\C)C2=CC(=O)C(C)(C)O2)cc1 26845325 DZFAQJFVLVHCSF-CZDMKBBGSA-N 284.355 3.917 30 1 CHEF Cn1c(C#N)ccc1-c1ccc([C@H](O)C(C)(C)C)cc1 62224480 OIIFQYCAOJIJDM-INIZCTEOSA-N 268.360 3.643 30 1 CHEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N)cc2)cc1 71296802 BRWYVRBSFDENAB-FNCQTZNRSA-N 292.382 3.631 30 1 CHEF CCCCCC(=O)/C=C/C=C/c1ccc(O)c(O)c1 219007542 FIXKGWSAHWHSMT-PDTNFJSOSA-N 260.333 3.817 30 1 CHEF C=CCc1cccc2nc([C@@H]3CCCO[C@@H]3CC)[nH]c12 586911834 MJRGMKPZOJBPFX-UKRRQHHQSA-N 270.376 3.964 30 1 CHEF N#CC1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587507689 RUIQAGXBURJZHP-UHFFFAOYSA-N 295.382 3.983 30 1 CHEF C[C@@H]1CC[C@H]2[C@H]1[C@@H]1[C@@H](CC[C@H]2CNCS)C1(C)C 2356824668 GWZDVUKFLKGRKC-QLKXBERHSA-N 267.482 3.808 30 1 CHEF C#CCc1c(Cl)cc(N/C=N/OCC=C)cc1Cl 103181659 DLWLKRZOXJQDHJ-UHFFFAOYSA-N 283.158 3.727 30 1 CHEF C=C[C@]1(C)C=C2CC[C@@H]3[C@H](CO)CC(=O)C[C@]3(C)[C@H]2CC1 2356609641 IHPHTXNABFCIOO-HXFGRODQSA-N 288.431 3.903 30 1 CHEF C#CC1(NCc2coc(-c3cccc(F)c3)n2)CCCCC1 72181869 LLBCNQNHFDFYKN-UHFFFAOYSA-N 298.361 3.906 30 1 CHEF O=C(O/N=C/c1ccc(C(F)(F)F)cc1)c1ccccc1 40577200 CFKLYDNFDCCXML-VXLYETTFSA-N 293.244 3.896 30 1 CHEF C[C@H](CC(=O)O)c1ccc(C#Cc2ccccc2)cc1 95595908 ULAFHCHXDBFXOV-CQSZACIVSA-N 264.324 3.665 30 1 CHEF CCn1cc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)cn1 587632333 UUMKTLZDGFMWNJ-UHFFFAOYSA-N 288.713 3.715 30 1 CHEF O=C(/C=C/c1cc(F)cc(F)c1O)c1ccccc1 1857648991 MGXNUBWOQYCWDK-VOTSOKGWSA-N 260.239 3.567 30 1 CHEF O=C(/C=C/c1ccc[nH]1)c1ccc2ccccc2c1O 1857582324 IHHGUUFGYBFJNV-CSKARUKUSA-N 263.296 3.770 30 1 CHEF O=C(/C=C/c1cnc2ccccc2c1)c1ccc(O)cc1 27517909 ALFLLRNAEMSDMG-BJMVGYQFSA-N 275.307 3.837 30 1 CHEF C=CCCCCCCCC[C@H]1C[C@@H](CC(=O)OC)C(=O)O1 2356337953 JETQBRJUYZNEII-GJZGRUSLSA-N 296.407 3.788 30 1 CHEF CCCCCCCCCC=CC(=O)NCC(C)(C)O 2356283386 NENYILIQUDSQCC-UHFFFAOYSA-N 269.429 3.570 30 1 CHEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1 103520616 SALMPYPMGZUPOP-UKJPIOLTSA-N 297.354 3.668 30 1 CHEF CC=CC#CC#CCCC=CC=CC(=O)NCCC(C)C 2356607238 RKLGQBFCHWFJHN-UHFFFAOYSA-N 283.415 3.624 30 1 CHEF Cc1cc2c(N/N=C\c3cccs3)ncnc2s1 40899748 WNYNVZWQUMUODR-UUASQNMZSA-N 274.374 3.507 30 1 CHEF Cc1cc2nc(C#Cc3ccccc3)[nH]c2cc1Cl 587953683 QFHBTJGPCZLWAV-UHFFFAOYSA-N 266.731 3.925 30 1 CHEF C=C(CC=CC(C)(C)OC)[C@@H]1CC[C@@](C)(O)[C@@H]1C 2356697426 HTNDNQJJZRJOCV-IJEWVQPXSA-N 252.398 3.711 30 1 CHEF C=C1CC[C@H]2[C@@H]([C@H]3C(C)=CO[C@H](OC(C)=O)[C@@H]13)C2(C)C 238769281 UNCGVRKHFKFUAL-UVPYHEFZSA-N 276.376 3.664 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C)[nH]c2c1 587907483 NUYABQSXUJWGKS-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccn2cc(C)nc12 587912407 HLJQPXUZWMAQTO-UHFFFAOYSA-N 296.757 3.705 30 1 CHEF COc1ccc(Cl)cc1C#C/C(Br)=C\F 587914451 AYANDKSASLMSEG-VQHVLOKHSA-N 289.531 3.906 30 1 CHEF C[C@@H](O)CCCCC=CC#CC#CC=CC=CCl 2356759311 BOMJGLVMBIPNNR-MRXNPFEDSA-N 262.780 3.799 30 1 CHEF COc1ccc(C2=CN(Cc3ccccc3)CCC2=O)cc1 61948229 TWAKGOTVUIHGAY-UHFFFAOYSA-N 293.366 3.511 30 3 CHEF C=CCCN1CCC2(CCCc3ccccc32)CC1 13455496 XFSHNXCOYZTYKZ-UHFFFAOYSA-N 255.405 3.933 30 1 CHEF C[C@]12CC[C@@H]3C[C@H](CCO)CC[C@@H]3[C@@H]1CC[C@@H]2C#N 27313975 TYPZAXRTOQNDAJ-QEOLJSOUSA-N 261.409 3.751 30 1 CHEF C[C@]12CC[C@H]3C[C@H](CCO)CC[C@@H]3[C@@H]1CC[C@@H]2C#N 27313981 TYPZAXRTOQNDAJ-CVWVJMLGSA-N 261.409 3.751 30 1 CHEF COc1ccc(Cl)cc1C#CC1=CC[C@H](C(=O)O)CC1 587912691 VSKSAQOKYIFGJB-LBPRGKRZSA-N 290.746 3.511 30 1 CHEF CC(C)Oc1ccc2c(c1)C(=O)/C(=C/c1ccncc1)C2 1857536414 OBTMZFMKQFEXMC-OQLLNIDSSA-N 279.339 3.691 30 1 CHEF N#Cc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1 49033967 RYXGDFIDRLMGBK-UHFFFAOYSA-N 280.718 3.898 30 1 CHEF C=CCN1[C@H]2C[C@H]3c4ccc(O)cc4[C@@](CC)(C2)C[C@H]31 196077977 NLOHQISDFHGPIT-HZCDGDGTSA-N 269.388 3.560 30 1 CHEF O=C(/C=C/N1CCCCC1)c1ccc2c(c1)CCCC2 299840510 XQEHDGFZWMKXAB-JLHYYAGUSA-N 269.388 3.748 30 1 CHEF CCC(CC)[C@@]1(CC#N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587427217 HUVIYRRXAHTKKG-RDTXWAMCSA-N 299.370 3.531 30 1 CHEF CCC[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587506978 PMTSIPHRQWIXRB-SFHVURJKSA-N 283.371 3.983 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CO2)cc1 587906892 YDMCCKSWNOKGMH-KRWDZBQOSA-N 284.742 3.820 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(F)c1 587916515 NVANTSKCUGICQH-UHFFFAOYSA-N 288.705 3.700 30 1 CHEF CC(C)[C@@](O)(c1ccc(C#N)c(Cl)c1)C(F)(F)F 653914366 JUUXHAPTFRLEKJ-LLVKDONJSA-N 277.673 3.618 30 1 CHEF CC=CC#CC#CC=CC=CCCCCCOC(C)=O 2356429935 ARLXVDMPFFFCRG-UHFFFAOYSA-N 270.372 3.805 30 1 CHEF CC1=C/C(=C2\Nc3ccccc3C2(C)C)C(=O)C=C1 100560995 UTMNALMGMAYKNO-FOWTUZBSSA-N 251.329 3.729 30 3 CHEF CSc1nc(-c2ccc(F)cc2C)c2c(C#N)c[nH]c2n1 95578982 USEWQNRQGJKLIF-UHFFFAOYSA-N 298.346 3.666 30 1 CHEF Cc1oc2c(c1-c1nc3ccc(C#N)cc3[nH]1)C(=O)CCC2 586904413 VVCDCEONMABJTE-UHFFFAOYSA-N 291.310 3.522 30 1 CHEF COC1=C[C@H](C)c2c(c(OC)c3occ(C)c3c2C)C1=O 13299952 HVFFQTOJCIYENG-QMMMGPOBSA-N 286.327 3.888 30 1 CHEF CCCCCCCCC#CC#C[C@@H]1O[C@H]1CCCC(=O)O 49872231 XLDNBXDVNANPCY-IRXDYDNUSA-N 290.403 3.766 30 1 CHEF in-vivo N#Cc1ccc(Cn2cncc2-c2cccc(F)c2)cc1 45355515 XBUPVQPMTRYFDV-UHFFFAOYSA-N 277.302 3.609 30 1 CHEF in-vivo CCCCCCCCCCC[N+](C)(C)[B@@H-](F)C#N 299812811 WSTLGRSYDPXCRA-OAHLLOKOSA-N 256.218 3.846 30 1 CHEF Oc1ccc(/N=C/c2c(O)ccc3ccccc23)c(O)c1 653899312 TWUXFXXYXYYQSE-VCHYOVAHSA-N 279.295 3.707 30 1 CHEF CCOc1cc(-c2nc3cccc(C#N)c3[nH]2)ccc1C 587779273 ZVPWNJZZQVDBGF-UHFFFAOYSA-N 277.327 3.809 30 1 CHEF COC1CCC(C(=O)c2coc3cc(C#N)ccc23)CC1 587277630 BKEIYPANYUSPFT-UHFFFAOYSA-N 283.327 3.692 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2cncnc12 587911177 ABNOVLRAOFIWKH-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(C#N)c1 587902183 NGPPIKRDRJPBTA-UHFFFAOYSA-N 281.742 3.929 30 1 CHEF C=C1CC(c2ccc(S(C)(=O)=O)cc2)=C1c1ccccc1 3814807 KGOPIJQFLBPLCD-UHFFFAOYSA-N 296.391 3.961 30 1 CHEF C#C[C@@]1(c2ccccc2)OC(=O)Nc2ccc(Cl)cc21 5828048 NAMQDRAIXVFSMF-INIZCTEOSA-N 283.714 3.779 30 1 CHEF Cn1c2nc3ccc(C#N)cc3c-2cc2cc(F)ccc21 13475329 VPOXDFJHFXQQFR-UHFFFAOYSA-N 275.286 3.842 30 1 CHEF CC1(C)O[C@@H]1Cc1c(O)cc(CCc2ccccc2)cc1O 14590791 KOXIWQGJNSDVNL-GOSISDBHSA-N 298.382 3.603 30 1 CHEF CC1(C)C[C@]2(C)O[C@@H]2[C@]2(C1)N=N/C(=N\c1ccccc1)O2 17119882 MFTSRMJYWLCCSA-LSXABQRPSA-N 285.347 3.830 30 1 CHEF C#CCC1(c2nc3ccc([C@H](N)N=O)cc3[nH]2)CCCCC1 586877487 BAXLUBJOKCDPPV-OAHLLOKOSA-N 296.374 3.512 30 1 CHEF Cc1cc(C(=O)c2coc3cc(C#N)ccc23)n(C(C)C)n1 587278264 LWPJDBUJTXMXRF-UHFFFAOYSA-N 293.326 3.621 30 1 CHEF C#CCOc1ccc(-c2nc3c(F)c(F)ccc3[nH]2)cc1 587564889 YNVGXTIJCQFCQS-UHFFFAOYSA-N 284.265 3.520 30 1 CHEF Cc1c([C@](O)(C2CC2)C(F)(F)F)ccc(C#N)c1Cl 653887820 MTWNBQYBOJFXKC-GFCCVEGCSA-N 289.684 3.680 30 1 CHEF Cc1cccc2nc(N/N=C/c3ccc(O)cc3)sc12 1772632891 PRRFHUSLAANSOP-CXUHLZMHSA-N 283.356 3.756 30 1 CHEF N#CC(C#N)/N=N/c1ccc(-c2nc3ccccc3[nH]2)cc1 5800992 CRAVFEIKYDYXPC-QURGRASLSA-N 286.298 3.729 30 1 CHEF N#Cc1ccc2c([C@@H]3C[C@H]3CN3CCCC3)cccc2c1 28960356 QBJJPNRNLRBFDP-QFBILLFUSA-N 276.383 3.911 30 1 CHEF COc1ccc(/C=C\N=C(SC)SC)cc1 34584529 SRBSLXUYPCRCIY-HJWRWDBZSA-N 253.392 3.748 30 1 CHEF CCCCC/C(=N\C#N)N(C)Cc1ccc(Cl)nc1 103180795 PZWNSVTWQFYBGF-NBVRZTHBSA-N 278.787 3.627 30 1 CHEF C[C@@H]1C2=CC(=O)CC[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=O)CC[C@@H]3[C@@H]12 169305405 GYXFOOCGIVDNFH-KSPULMHRSA-N 286.415 3.943 30 1 CHEF C=C1CN2[C@H]3CC[C@@H]2[C@H]1[C@H](c1ccc(Cl)cc1)C3 195167523 SFVKEKBNXMUWFU-CAOSSQGBSA-N 259.780 3.846 30 1 CHEF Cc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)cc1 587646845 LNJGOZYSNWBPCN-UHFFFAOYSA-N 277.283 3.923 30 1 CHEF C=CCOc1cc(Cl)c(Cl)cc1[C@H]1C[C@H]1CN 653709077 XBBMERNHJCGAJW-IUCAKERBSA-N 272.175 3.620 30 1 CHEF CCCCCCC[C@]1(O)C=C(O)c2ccccc2N1O 2356787381 BJVFTDPQSZPJQK-INIZCTEOSA-N 277.364 3.844 30 1 CHEF C=C1C(=O)c2cc(C)ccc2O[C@H]1c1ccccc1 26016299 HFICGTHCZWQRIR-QGZVFWFLSA-N 250.297 3.868 30 1 CHEF CCCCCCCCC[C@@](O)(C(N)=O)c1ccccc1 43552684 UJPSCRXCZRBHOT-KRWDZBQOSA-N 277.408 3.500 30 1 CHEF C=C1C[C@@]2(C(=O)Nc3c(C)cc(C)cc3C)C=CC(=O)[C@@H]1C2 53229240 LWBNTJSNUOUKCL-BEFAXECRSA-N 295.382 3.642 30 1 CHEF C=C[C@]1(CO)C=C2C(=O)C[C@H]3C(=C)CCC[C@]3(C)[C@H]2CC1 238731096 XJSMBGYPRPWBKL-RNIPGJKVSA-N 286.415 3.823 30 1 CHEF C[C@]12CC[C@@H]3C[C@@H](CCO)CC[C@H]3[C@@H]1CC[C@H]2C#N 13603699 TYPZAXRTOQNDAJ-RGGMIXCSSA-N 261.409 3.751 30 1 CHEF N#Cc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1 34113044 MEFHMLXHQQALTE-MOPGFXCFSA-N 274.367 3.841 30 1 CHEF COC1=CC(=O)C=C(/C=C2\CCC[C@H]3CCCC[C@@H]23)C1=O 43307908 GHGGSEOJMIIUDQ-JMNAUKJMSA-N 286.371 3.512 30 1 CHEF C#CCOc1ccc(-c2nc3c(C)ccc(C)c3[nH]2)cc1 587564063 NTWXZDXZSHWXHL-UHFFFAOYSA-N 276.339 3.859 30 1 CHEF C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12 653694168 ALTKABGEMCJWJH-UHFFFAOYSA-N 258.340 3.524 30 1 CHEF CCCCCCC[C@@H]1C[C@H](O)[C@@H](Cc2ccccc2)N1 2356874912 ZWOWUVBTGMGXFA-KURKYZTESA-N 275.436 3.681 30 1 CHEF C[C@H]1[C@H](CCO)CC[C@H]2[C@H]1CC[C@]1(C)[C@@H](C#N)CC[C@H]21 40488860 CCGCEMOMUDICFZ-ZQPIRCLISA-N 275.436 3.997 30 1 CHEF C=CC[C@@H](C)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587404326 WPTYSYRYTCVASJ-BZNIZROVSA-N 259.349 3.513 30 1 CHEF N#Cc1cccc(-n2nc3cc2Oc2ccc(F)cc2-3)c1 587874975 KTOMKOXWVDLVMN-UHFFFAOYSA-N 277.258 3.656 30 1 CHEF CCOC(OCC)c1nc(-c2ccc(C#N)cc2)cs1 587921627 LQLOSEFDGXNYHN-UHFFFAOYSA-N 288.372 3.753 30 1 CHEF C[C@@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cccc(C#N)c1 1772607613 YESJMOPOKUWXHE-BDJLRTHQSA-N 296.301 3.784 30 1 CHEF O/N=C1/C=CC(C=Cc2ccc(Cl)cc2)=C/C1=N/O 1857622373 PQPXBJDMPZDBGQ-KGPODYKKSA-N 274.707 3.510 30 1 CHEF COc1ccc(/C=C/C(=O)c2cc(C)oc2C)cc1 7910087 AANJZWGOJJBIDR-RMKNXTFCSA-N 256.301 3.801 30 1 CHEF CC(=O)Nc1ccc(/N=C/CC(=O)c2ccc(C)o2)cc1 169688787 GPKHZVLWEBVWRR-LICLKQGHSA-N 284.315 3.522 30 1 CHEF CCC1=C[C@@](CC)(C[C@H](/C=C\C(C)=O)CC)OC1=O 215366031 YKBFZCLRVPKNRE-SGMXSJEJSA-N 264.365 3.590 30 1 CHEF C[C@H](Oc1ccc(F)cc1)c1nc2ccc(C#N)cc2[nH]1 587168963 OWBCBIMVGTVRFS-JTQLQIEISA-N 281.290 3.714 30 1 CHEF C[C@H](NC/N=C/c1ccccc1)c1ccc2ncccc2c1 1857587934 ACZVVKATJHTRPL-NPRIEWAGSA-N 289.382 3.962 30 1 CHEF Oc1ccccc1/C=N/N=C/C=C\c1ccccc1 16919579 BFTRWEAEANFJBK-JXPNPDPFSA-N 250.301 3.510 30 1 CHEF C/C(=C\C=C\c1ccccc1)C1=CC(=O)C(C)(C)O1 26939467 NMJIFTNSMYYVMJ-ZHSLHGDYSA-N 254.329 3.908 30 1 CHEF O=C(NO)c1cc2ccc(Nc3ccccc3)cc2s1 28899948 BVQPMGLVTFNOBQ-UHFFFAOYSA-N 284.340 3.764 30 1 CHEF N#Cc1ccc2c([C@@H]3C[C@@H]3CN3CCCC3)cccc2c1 28960347 QBJJPNRNLRBFDP-VQIMIIECSA-N 276.383 3.911 30 1 CHEF N#CCN(Cc1ccccc1)Cc1ccc2ccccc2n1 45245489 RABZNTYYHATQMQ-UHFFFAOYSA-N 287.366 3.761 30 1 CHEF CCCCCCCCOC(=O)c1cccc(O)c1C(=O)O 84689867 LEXAAYIPYVUMMU-UHFFFAOYSA-N 294.347 3.608 30 1 CHEF N#Cc1cc(O)cc(-c2nc3cc4ccccc4cc3[nH]2)c1 587189387 BOLMMUZGWKEJPT-UHFFFAOYSA-N 285.306 3.960 30 1 CHEF COc1ccc(-c2[nH]c3cccc(F)c3c2C#N)cc1 587635233 ILTQIRQULJBWDO-UHFFFAOYSA-N 266.275 3.854 30 1 CHEF C=C(C)[C@H]1OCc2c(ccc3cc(C)cc(OC)c23)[C@@H]1O 2356419052 FUONYAPLQZWYFO-ZWKOTPCHSA-N 284.355 3.665 30 1 CHEF C=C(C)[C@@H]1CC(=O)[C@@H]2CCC[C@H](C)[C@]2(C)[C@@H]1OC(C)=O 2356500105 NRVGASKSPDCKLY-VSICPBCXSA-N 278.392 3.526 30 1 CHEF N#Cc1ccccc1-c1ccc2ncnc(NC3CC3)c2c1 4265620 UJRIYRSTERRNNC-UHFFFAOYSA-N 286.338 3.743 30 1 CHEF CCCc1c(O)ccc2c1O[C@@](CC)([C@@H](C)C#N)CC2=O 587469745 OXAAJEVHMZSDIW-APPDUMDISA-N 287.359 3.618 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1C 587900161 JUIIKAHCCZUVIT-UHFFFAOYSA-N 281.742 3.929 30 1 CHEF C=CCC(C)(C)c1nc2cc(C(F)(F)F)cnc2[nH]1 587954321 OTSIVAOMVRNKES-UHFFFAOYSA-N 269.270 3.830 30 1 CHEF C=C[C@@]1(C)Cc2c(O)ccc(OC)c2C[C@@H]1C(=C)C 15216546 PETYPULCQDOVJC-PBHICJAKSA-N 258.361 3.884 30 1 CHEF endogenous,in-man C=CC(=O)C1=CCCc2ccc(Br)cc21 36178658 WPGWCIJTACIVOW-UHFFFAOYSA-N 263.134 3.534 30 1 CHEF C[C@H]1CCCC(/C=N/c2ccc(C(=O)O)cc2)=C1O 101475096 HNWCGHUBCAVSRB-JSJZUPIVSA-N 259.305 3.719 30 1 CHEF CCCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccs1 1772625537 VYSXLGVHBXXAFG-NKYSMPERSA-N 299.399 3.602 30 1 CHEF C[C@@H]1N=C(c2ccccc2)c2cc(C#N)ccc2NC1=S 1857639866 PLEOQRCWFLYDKO-NSHDSACASA-N 291.379 3.537 30 1 CHEF C=CC[C@@H](OC(=O)C=C)c1cnc2ccccc2c1 40934221 ZGNWLOIZDAQQMC-OAHLLOKOSA-N 253.301 3.581 30 1 CHEF C=Cc1cncc(C#Cc2cc(Cl)ccc2OC)c1 587908439 VQNAHWSIAWCJPT-UHFFFAOYSA-N 269.731 3.786 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(CC#N)c(F)c1 587916889 XMAPEUVRNWCMAN-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF CCCCCCCCCC[C@@H]1C[C@H](CCO)C(=O)O1 2356505227 WTYOCFGPMRJBIX-LSDHHAIUSA-N 270.413 3.831 30 1 CHEF C[C@@H]1C=CC(=O)[C@]2(C)CC[C@@H]3[C@@H]4[C@H](CO)CC[C@@]4(C)C[C@]132 2356786495 ATTVWBDLSYXBEO-QSXUGUIESA-N 288.431 3.593 30 1 CHEF Cc1ccc(C#Cc2ccc([C@H]3C[C@@H]3C(=O)O)cc2)cc1 95595784 SZXSOANYKNJORT-MSOLQXFVSA-N 276.335 3.583 30 1 CHEF Cc1ccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1C#N 587188011 MJZLVEFPOODWSC-UHFFFAOYSA-N 292.729 3.935 30 1 CHEF C#CCN[C@H]1CCc2c(NCc3ccc(C)cc3)cccc21 1857552881 OQECHYCINKIKRJ-FQEVSTJZSA-N 290.410 3.817 30 1 CHEF O=C1C=C(O)O[C@H](/C=C/c2ccc(Cl)cc2Cl)C1 101275911 KJNWXKODYHUHPU-JRBALWBOSA-N 285.126 3.764 30 1 CHEF CC1=C2C=C[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CCC1=O)[C@@]1(CO1)C4 238770951 ZRWYJLKDVMFVOU-WHUJPVCOSA-N 284.399 3.817 30 1 CHEF N#Cc1cccc2nc(/C=C\c3ccc(F)cc3F)[nH]c12 587151182 QPQOAHZDYYUXET-ALCCZGGFSA-N 281.265 3.883 30 1 CHEF COc1cc(C#N)cc(C#Cc2cc(Cl)ccc2OC)c1 587902347 RXQKGZWUQVOMLX-UHFFFAOYSA-N 297.741 3.629 30 1 CHEF COc1ccc([C@@H](/N=C2\CCCCCN2)C2CC2)cc1 169328075 PDZVTJCJOSPWFA-KRWDZBQOSA-N 272.392 3.708 30 1 CHEF O[C@@]12CC/C(=N/OCc3ccccc3)C[C@@H]1c1ccccc12 5847677 UGPULUQOSJVXPK-QYLFUYDXSA-N 293.366 3.728 30 1 CHEF C[n+]1c2cc/c(=N\N=N)cc-2sc2cc(N=[N+]=[N-])ccc21 169690200 BZOYXMCRCLQOTF-UHFFFAOYSA-N 296.339 3.619 30 1 CHEF N#Cc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1 13738279 BARYHSADJVEXIX-HXUWFJFHSA-N 290.410 3.980 30 1 CHEF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C#N)c1 10133 BYCRBBDYGNDDMI-UHFFFAOYSA-N 295.338 3.608 30 1 CHEF CCCS/C(=N/C)NCc1ccc(Cl)cc1 13862761 AFRDHPNZKPZSOE-UHFFFAOYSA-N 256.802 3.559 30 1 CHEF CC1=NC(=C/c2ccccc2)/C(=N/Nc2ccccc2)O1 98083238 LATCUHBVXITJBP-DKUVWEONSA-N 277.327 3.902 30 1 CHEF C=C(C)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818248 HAMBGUWLYAOCSP-AMIZOPFISA-N 284.172 3.740 30 1 CHEF C#Cc1ccc(C#Cc2cc(Cl)ccc2OC)c(F)c1 587916295 IRBBLMGGGOUHIK-UHFFFAOYSA-N 284.717 3.869 30 1 CHEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@]2(C)[C@@H](O)CC[C@H]12 1857564464 AZYYCHFCXKSJMA-QSMSVPEVSA-N 286.415 3.655 30 1 CHEF CC(N[C@H](C)c1ccccc1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356399301 RVJFEMUBLKEROV-ZLENFMNRSA-N 269.388 3.856 30 1 CHEF CCCCOc1ccc([C@@H](C(C)C)N(O)C(C)=O)cc1 26145283 RAUASDLVGNDNQY-MRXNPFEDSA-N 279.380 3.800 30 1 CHEF C=CCCCCC=CC=CC#CC#CC=CCOC(C)=O 2356615069 SSVVJPYTBYRAMR-UHFFFAOYSA-N 282.383 3.971 30 1 CHEF CCCCCCC=CCCC=CC[C@H](O)[C@@H](C)N 2356794590 HZSCAIKPGSXTOF-CVEARBPZSA-N 253.430 3.948 30 1 CHEF C=CC(C)(C)c1cc2c(cc1OC)[C@@H]1C=CC=C[C@H]1C(=O)O2 38304300 DEJKQBNMIUEZOD-CHWSQXEVSA-N 296.366 3.904 30 1 CHEF C#Cc1cccc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1 586879942 LNZFCWWGNWCAGH-UHFFFAOYSA-N 272.229 3.629 30 1 CHEF O=C(/C=C/c1ccncc1)c1cccc(C(F)(F)F)c1 13602132 ATFFPIWVJYDKGY-SNAWJCMRSA-N 277.245 3.997 30 1 CHEF C=CCN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13 11616738 OZYUPQUCAUTOBP-WDSOQIARSA-N 283.415 3.637 30 1 CHEF C=C1C(=O)c2ccccc2O[C@@H]1c1ccc(N(C)C)cc1 26014471 ZVMYVBSNNDGZTB-SFHVURJKSA-N 279.339 3.625 30 1 CHEF C=CC[C@H]1c2c(cccc2OC)CC[C@H]1NCC1CC1 27735199 ZDGCYKNKBKUIBF-HZPDHXFCSA-N 271.404 3.669 30 1 CHEF CCCCCCCCC[C@](O)(C(N)=O)c1ccccc1 43552682 UJPSCRXCZRBHOT-QGZVFWFLSA-N 277.408 3.500 30 1 CHEF CCCCCCCCC/C=C/CCCC[C@H](O)[C@H](N)CO 84643237 QFTGJVWBKDHFND-KNJKRIMISA-N 299.499 3.924 30 1 CHEF CNc1c(C#N)c2nc3ccccc3n2c2ccccc12 169339745 MVVSWYYHNMKVMS-UHFFFAOYSA-N 272.311 3.554 30 1 CHEF N#Cc1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586887905 JQVACCWBOFHMDZ-BEFAXECRSA-N 285.350 3.806 30 1 CHEF C#CCOc1ccc(-c2nc3c(CC=C)cccc3[nH]2)cc1 587563808 LBXKOLAVKKNIOK-UHFFFAOYSA-N 288.350 3.970 30 1 CHEF C=C1C[C@H]2C=C[C@@H](C[C@]3(COC)[C@@H]1CC3(C)C)[C@@]1(C)O[C@H]21 2356596188 BOGXZPIAGAAAND-GJWPJNNNSA-N 288.431 3.975 30 1 CHEF C=C(C)C1=CC[C@H](C)C[C@@H]1C1[C@H](O)CC(C=CC)C[C@H]1O 2356333376 QMIANVGIEQRZTM-UHBXLXFNSA-N 290.447 3.859 30 1 CHEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@@H](OC)C(C)=C2C1 2356393507 LUENTXRJJZAOQE-XPKDYRNWSA-N 264.365 3.559 30 1 CHEF C=CCn1c2ccccc2c2c1cc1ccccc1[n+]2C 39064502 UYNYOIMVDPMKQR-UHFFFAOYSA-N 273.359 3.958 30 1 CHEF CCCCCCC[C@H]1C(=O)c2cccc(O)c2[C@@H]1O 96086149 WRJIJSMXYWUZAJ-BLLLJJGKSA-N 262.349 3.599 30 1 CHEF C=CCC[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444569 DQAVPJXTCCHESL-DYVFJYSZSA-N 272.344 3.558 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1CCCN 587901531 HLXLQGBIZSDHPE-UHFFFAOYSA-N 299.801 3.640 30 1 CHEF C#CCOc1ccc(-c2nc3c(F)cc(C)cc3[nH]2)cc1 587563457 HQDCLJRCOKHKBA-UHFFFAOYSA-N 280.302 3.689 30 1 CHEF CC(C)c1ccc(C(=O)/C=C(\O)C(=O)O)c(C(C)C)c1 1857629454 RAPHQUAFDZXKMI-NVNXTCNLSA-N 276.332 3.643 30 1 CHEF CCCCCCC[C@H](O)CC=CCCC(=O)OC 2356574376 XTUSUMDEFCSWMN-AWEZNQCLSA-N 256.386 3.607 30 1 CHEF O=C1/C(=C/c2ccc(Cl)cc2)COc2cc(O)ccc21 96917201 ORTJXYINIFITJH-YRNVUSSQSA-N 286.714 3.704 30 1 CHEF COc1cccc2c(NN=Cc3cccc(F)c3)ccnc12 299807694 PDQXPAVLKWLSSW-UHFFFAOYSA-N 295.317 3.829 30 1 CHEF CCCC/C=C/c1nc2cc(Cl)nc(C#N)c2[nH]1 587965568 NDMUXAZXBXGCMC-AATRIKPKSA-N 260.728 3.686 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(F)ccnc1C 587915083 IPZNZDFCNRKTIG-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF C[C@@H]1OC2=C(c3cc(C#N)ccc3OC2(C)C)n2cccc21 3783971 CBLYKHUDJPDFEC-NSHDSACASA-N 292.338 3.839 30 1 CHEF C=C(C)c1sccc1NC(=O)Cc1ccccc1 64573162 HAYQEKZBDCILER-UHFFFAOYSA-N 257.358 3.962 30 1 CHEF CC(=O)OCC(C)=C1C[C@@]2(C)C(=CC1=O)CCC[C@H]2C 2356461346 CEWBGSRDSZRHHJ-SJKOYZFVSA-N 276.376 3.592 30 1 CHEF C=CCN(CC=C)Cc1coc(-c2ccccc2OCC)n1 72184655 FTLXLNKLNLKLFH-UHFFFAOYSA-N 298.386 3.914 30 1 CHEF C#CCC1(c2nc3cncc(Cl)c3[nH]2)CCCCC1 586877896 VOIBIUAOTGRDMN-UHFFFAOYSA-N 273.767 3.837 30 1 CHEF C[C@H]1[C@H](CCO)CC[C@H]2[C@@H]3CC[C@@H](C#N)[C@@]3(C)CC[C@H]12 13651649 CCGCEMOMUDICFZ-FPMLTQPBSA-N 275.436 3.997 30 1 CHEF C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCC#N 13835868 ZBXVPKYRDYUGBD-CCKFTAQKSA-N 298.430 3.610 30 1 CHEF C=CCO[C@@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587526338 VBJMDTTYCPNRSF-IEBWSBKVSA-N 298.382 3.634 30 1 CHEF CCOC(=O)[C@H](C)C1=C[C@@]2(C)[C@@H](CCC[C@H]2C)CC1=O 2356685790 FQCJROZBKBSFET-KOFHJDLBSA-N 278.392 3.527 30 1 CHEF O=C1OCC(c2ccccc2)=C1[C@H](S)c1ccccc1 2356714566 BSKWCCNKYBCTTI-MRXNPFEDSA-N 282.364 3.668 30 1 CHEF CCCCCCCCC(=O)NCc1ccc(O)cc1OC 43273783 WSRZYNMAGNYBLF-UHFFFAOYSA-N 293.407 3.768 30 1 CHEF N#Cc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1 49803549 IMFMKQFYAXTXCA-LFIBNONCSA-N 273.339 3.620 30 1 CHEF O=C1C=C([C@@H]2C=CCCC2)C(=O)C=C1[C@@H]1C=CCCC1 49807760 KQBSQLOEOXBTKV-ZIAGYGMSSA-N 268.356 3.704 30 1 CHEF C=CCc1cccc2nc(Cc3csc4nccn34)[nH]c12 587040010 JJPNGLJBVYOTRV-UHFFFAOYSA-N 294.383 3.591 30 1 CHEF N#Cc1ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c1 587115687 WSHWKUVERBLBJB-UHFFFAOYSA-N 288.232 3.515 30 1 CHEF C=CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1 13834853 CQXFYCAQUMOIAK-UHFFFAOYSA-N 294.306 3.730 30 1 CHEF C=C(Cc1ccc(O)cc1)c1cc(C[C@@H](C)O)ccc1OC 14887318 ALWHQQHJMXYJQW-CQSZACIVSA-N 298.382 3.580 30 1 CHEF C=CC[C@H](Cc1cccs1)/N=C1\CCCCCN1 169330689 YWBYROWKOWWTQG-CYBMUJFWSA-N 262.422 3.797 30 1 CHEF C=C(C)OC(=O)N1c2cc(Cl)ccc2NC(=S)[C@@H]1C 13474535 WTCCPYFMSIHIMT-QMMMGPOBSA-N 296.779 3.958 30 1 CHEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC(=O)O 2356510330 VJFQWFRGXBGQMI-XGWLTEMNSA-N 276.376 3.605 30 1 CHEF C=C(C=C[C@@H](CCC(=O)O)C(C)C)CCC(C)=O 2356635545 BPCRVQOBIAIVSF-AWEZNQCLSA-N 252.354 3.605 30 1 CHEF CC(C)n1ccnc1/C=C/C(=O)/C=C/c1nccn1C(C)C 103248372 LPHHUOZDJKARMN-KQQUZDAGSA-N 298.390 3.537 30 1 CHEF O=C1/C(=C/O)CCCc2c1[nH]c1ccc(Cl)cc21 102894882 YIUOPFFVURHWCW-BQYQJAHWSA-N 261.708 3.782 30 1 CHEF C=CCC[C@@H]1[C@H](O)CCC[C@@]12CCC[C@H](CCC)N2 2356760669 CUVHEIULKCSXLD-HZMVEIRTSA-N 265.441 3.795 30 1 CHEF C=CCOc1ccc(Cl)c(Cl)c1[C@H]1C[C@H]1CN 653709041 NIRYNOFKOSIMDQ-IUCAKERBSA-N 272.175 3.620 30 1 CHEF COc1c(-c2ccc(C#N)cc2)c(C)nn1-c1ccccc1 653722427 HTUADBOGEQQFMT-UHFFFAOYSA-N 289.338 3.728 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C=O)c1F 587916184 FCJLVLRECYXVJE-UHFFFAOYSA-N 288.705 3.700 30 1 CHEF COc1cc2c3c(c1)O[C@](CC#N)(CC(C)(C)C)[C@@H](C2)C3=O 587427942 MBJPELLKQBMBOY-SCLBCKFNSA-N 299.370 3.531 30 1 CHEF C=C1CC[C@H]([N+](=O)[O-])[C@](C)(N=O)CC[C@@H]2[C@H]1CC2(C)C 5741647 IXMGPRFXGAEAOT-SFDCQRBFSA-N 280.368 3.949 30 1 CHEF N#Cc1ccccc1Nc1ncc(-c2ccccc2)o1 13611250 FPMCYJLZCOBPEC-UHFFFAOYSA-N 261.284 3.957 30 1 CHEF in-vivo CCO[C@@H]1OC(O)=C(Cl)/C1=N/c1ccc(C)cc1C 101915064 YDNJHRMCTMBALB-IZCBMXNHSA-N 281.739 3.735 30 1 CHEF CCn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O 1634938 XMXDDIRXAZIYCB-UHFFFAOYSA-N 275.307 3.750 30 1 CHEF C=C1c2[nH]c3ccccc3c2CN2CC[C@@H]1/C(=C\C)C2 1760535 LCVACABZTLIWCE-SUSILRQXSA-N 264.372 3.963 30 1 CHEF Cc1cc(Oc2nc(C)ccc2/C(N)=N/O)cc(C(C)C)c1 72103820 BVKYCQLRUCXDOG-UHFFFAOYSA-N 299.374 3.709 30 1 CHEF CCCCCCCCC/C=C\CCCC[C@H](O)[C@@H](N)CO 84643279 QFTGJVWBKDHFND-JSSIJEINSA-N 299.499 3.924 30 1 CHEF Cc1nc(C#Cc2cnc(-c3ccccc3C)nc2)cs1 115643588 MTPUODLDZJCGLP-UHFFFAOYSA-N 291.379 3.617 30 1 CHEF C=C1OC(=O)/C(=C/CCCCCCCCCC)[C@H]1O 140763327 YGFBEYXVYDNDKK-ZQHYZAEZSA-N 266.381 3.875 30 1 CHEF C=C(C#Cc1cc(Cl)ccc1OC)C(=O)OC(C)(C)C 587898948 QALAWXALSFPPQV-UHFFFAOYSA-N 292.762 3.598 30 1 CHEF COc1ccc(F)cc1C#Cc1cc(Cl)ccc1OC 587917061 YXJOVNRJNKWELG-UHFFFAOYSA-N 290.721 3.896 30 1 CHEF CC(C)Oc1cc(/C=C2\Oc3ccccc3C2=O)ccc1O 1772619715 XHFUEVVGKXHXPF-YVLHZVERSA-N 296.322 3.796 30 1 CHEF CC[C@H](CCC=CC#Cc1cccs1)OC(C)=O 2356748598 JVNICYWESRURJC-CQSZACIVSA-N 262.374 3.778 30 1 CHEF C=C(Cn1cccn1)C(=O)c1ccc(-c2ccccc2)cc1 29306956 TZDGDIOSNUETMK-UHFFFAOYSA-N 288.350 3.989 30 1 CHEF CC[S@+]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 31872308 WDWTYZXDZOTJJA-IBGZPJMESA-O 274.409 3.710 30 1 CHEF CCCN[C@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1 64447414 ZXGZCYVHBIUFRS-KBPBESRZSA-N 267.376 3.675 30 1 CHEF N#Cc1ccccc1[C@@H](/N=N/c1ccc(Cl)cc1)C(N)=O 95591561 FQEWPYUPTJLIEF-ATQAJOFPSA-N 298.733 3.522 30 1 CHEF CC(C)C1=C(Nc2ccccc2)c2ccccc2C(=O)C1=O 101038624 HHIYZEJIOLXXOB-UHFFFAOYSA-N 291.350 3.931 30 1 CHEF in-vivo Cc1ccc(Cl)c(C)c1NC(=O)/N=C1\CCCN1C 169315554 SVBAFFFKFOROTB-FOWTUZBSSA-N 279.771 3.613 30 1 CHEF C#CCOc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1 587562984 AWAXMWMYFCYTAN-UHFFFAOYSA-N 262.312 3.550 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)c2cn[nH]c12 587911436 GZPWDAIHVWHJSW-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF C=C(CCC=C(C)C(=O)O)[C@@H]1CC=C(COC(C)=O)CC1 2356490279 CHHBOUOBKUQWFC-MRXNPFEDSA-N 292.375 3.643 30 1 CHEF COc1ccc(N/C=C2\C=CC=C(C)C2=O)cc1Cl 104033935 MRSPOMBXGLUQOD-PKNBQFBNSA-N 275.735 3.730 30 3 CHEF CC(=O)N(O)[C@H](C)c1ccc(OCCc2ccccc2)cc1 13738940 VZUBJHUWPDQMJF-CQSZACIVSA-N 299.370 3.607 30 1 CHEF CO[C@H]1CCCc2nc(C#Cc3ccccc3)ccc21 28968047 URYKVGDLNWXYAE-SFHVURJKSA-N 263.340 3.505 30 1 CHEF C[C@@]12CCC(=O)C=C1CCC[C@H]2[C@H](O)c1ccccc1 36113920 NUZXUYJMSDKMTH-RCCFBDPRSA-N 270.372 3.816 30 1 CHEF C=CCN1COc2cc3c(cc2C1)c1ccccc1n3C 49853415 KHNQJWKHMKKTIQ-UHFFFAOYSA-N 278.355 3.669 30 1 CHEF CC[C@@]1([C@@H](C)S)CC(=O)c2ccc3c(c2O1)CCCC3 587532193 MALDZNCTYGRIQU-DIFFPNOSSA-N 290.428 3.998 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cncc2cccnc12 587911460 IDCIKKRHMQBFSZ-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF COc1ccc(Cl)cc1C#Cc1nccc2cc[nH]c12 587913189 JQXWIQDSBPHADK-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF C=CC[C@H](O)[C@@H](C)CC[C@@H](C)Cc1ccc(O)cc1 2356801532 RORSJQSHSRYVRR-KEYYUXOJSA-N 262.393 3.924 30 1 CHEF O=C[C@H]1c2ccccc2N2C=Cc3c([nH]c4ccccc34)[C@@H]12 82047411 RSTIPJLMSSDIGB-HNAYVOBHSA-N 286.334 3.996 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1 587187565 JCCBDKPDMFTMBV-NSHDSACASA-N 297.321 3.600 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)c2nccn2c1 587913182 YGGSHHGTQXWZSN-UHFFFAOYSA-N 296.757 3.705 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(O)cc(F)c1 587916254 FXFYEINIZIQHRG-UHFFFAOYSA-N 276.694 3.593 30 1 CHEF CCCCCC[C@H]1CC(C)(C)C=C(C(=O)OC)C1=O 1772592421 QRKVMYFGMCVAKK-LBPRGKRZSA-N 266.381 3.671 30 1 CHEF C=CCc1ccc2c(c1O)C(=O)C[C@@H](c1ccccc1O)O2 1857767367 SVZNPZNGVKFMPF-INIZCTEOSA-N 296.322 3.533 30 1 CHEF C=C(C)[C@H]1OCc2c(ccc3cc(C)cc(OC)c23)[C@H]1O 2356419051 FUONYAPLQZWYFO-QZTJIDSGSA-N 284.355 3.665 30 1 CHEF CCCCCC#CC#C/C=C/CCCCC[C@H](O)C(=O)O 58602973 RCWDHZPKSISOFD-DVQDXYAYSA-N 290.403 3.526 30 1 CHEF COc1ccc(/C(O)=C/C=N/c2ccc3c(c2)OCO3)cc1 104701693 MZZFJDDUNGXHPW-KNYYAHOCSA-N 297.310 3.725 30 1 CHEF CC[C@@H](O)CCCC=CC#CC#CC=CC=CCl 2356688861 OZVJEURADNVSEB-MRXNPFEDSA-N 262.780 3.799 30 1 CHEF COc1ccc(/C=C/C(C)=O)c(OCC=C(C)C)c1 653802009 CRIFTHVPUIVHHG-AATRIKPKSA-N 260.333 3.642 30 1 CHEF C=CCC(C)(C)c1nc2cc(C#N)cc(Cl)c2[nH]1 587954201 ICKSNHSROLOZNN-UHFFFAOYSA-N 259.740 3.942 30 1 CHEF CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCOC)OC 13835252 AFTAXRDKAALBHW-HRFDSNEHSA-N 286.415 3.904 30 1 CHEF Cc1cccc(NN2C=N[C@H](C)[C@@H]2c2cccc(C#N)c2)c1 29324523 XKHTUEOYBFNUKD-RDTXWAMCSA-N 290.370 3.667 30 1 CHEF CCCCC/C(O)=C/C(=O)/C=C/c1ccc(O)cc1 100898256 BWAVVEBSGHWPHL-QUHNVXOFSA-N 260.333 3.997 30 1 CHEF in-vitro CC1=C(O)[C@](C)(Cc2ccc(Cl)cc2)SC1=O 101074596 GUDJJBDXCKAYMW-ZDUSSCGKSA-N 268.765 3.747 30 1 CHEF CC(=O)c1ccc(NC(C)=C2C(=O)C[C@H]3[C@@H]2C3(C)C)cc1 2356675199 KQBYMUBFXNPBHE-YOEHRIQHSA-N 283.371 3.820 30 1 CHEF N#Cc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21 29235458 IYGWBYOQSAQJCO-RBUKOAKNSA-N 274.367 3.841 30 1 CHEF C[C@]12C[C@H]3CC[C@@H](CCO)C[C@H]3C[C@@H]1CC[C@@H]2C#N 36080420 QUCRMBRQXWWKKE-DBWAAGBOSA-N 261.409 3.751 30 1 CHEF C#CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587908264 XDUODAQZQFSJGE-UHFFFAOYSA-N 296.753 3.760 30 1 CHEF CCC[C@@H](C)[C@@]1(CC#N)CC(=O)c2cc(C)cc(N)c2O1 587387968 XTBPUHCZEUQKSK-SJKOYZFVSA-N 286.375 3.631 30 1 CHEF CCCCC(=O)/C=C/C=C/Cc1ccc(O)c(OC)c1 14488433 PAMOOMJOWYYTPQ-WEYXYWBQSA-N 274.360 3.815 30 1 CHEF biogenic,in-vitro N#Cc1ccc(-c2ccc([N+](=O)[O-])c3cccnc23)cc1 1857757628 YIHOHNYLCDCAIR-UHFFFAOYSA-N 275.267 3.682 30 1 CHEF O=C1C(=O)c2ccccc2C2=C1CC[C@H](c1ccccc1)O2 28021220 XUGUBVAGWOTZPF-MRXNPFEDSA-N 290.318 3.715 30 1 CHEF CC[C@H](C1=C(O)O[C@@H]2CCC[C@@H]2C1=O)c1ccccc1 6412052 NJHLJPYFVBVEMA-MELADBBJSA-N 272.344 3.718 30 1 CHEF CC(=O)N(O)[C@@H](C)c1ccc(Oc2ccccc2)cc1 26145193 IFSGMKGPYFEFLF-LBPRGKRZSA-N 271.316 3.778 30 1 CHEF Clc1ccc2c(N/N=C/c3ccc[nH]3)ccnc2c1 29134832 WPQNDVBRVHINRX-GIJQJNRQSA-N 270.723 3.662 30 1 CHEF CSC(=CC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)SC 34556305 ZUUGXOIHADMQGD-VMPITWQZSA-N 295.385 3.745 30 1 CHEF O=C1/C(=N/Nc2ccccc2)CCCc2ccccc21 45347853 FUTBFVZITZPKPN-KNTRCKAVSA-N 264.328 3.674 30 1 CHEF C#CCN(C)Cc1coc(-c2cccc3ccccc23)n1 72180631 RIVGODPRAGXTCO-UHFFFAOYSA-N 276.339 3.560 30 1 CHEF N#Cc1ccc(C2=NO[C@H]3CCCC[C@H]23)cc1C(F)(F)F 95579562 KWOXBSUGDNAEGP-AAEUAGOBSA-N 294.276 3.870 30 1 CHEF CCCCCC/C=C\CC/C=C/C[C@H](O)[C@H](C)N 96921965 HZSCAIKPGSXTOF-VXGYEUFFSA-N 253.430 3.948 30 1 CHEF C[C@@H](/N=C1\CCCCCN1)[C@@H](C)c1cccs1 169325078 ZRWHOIYXPCYKMJ-VXGBXAGGSA-N 250.411 3.802 30 1 CHEF Cc1cc(Cl)cc2nc(-c3ccc(O)c(C#N)c3)[nH]c12 587188613 RCAYJNFVEJOWJK-UHFFFAOYSA-N 283.718 3.769 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccnc(Cl)c1F 587916715 PALITSDUOJFWEV-UHFFFAOYSA-N 296.128 3.936 30 1 CHEF CCCC[C@@H](C=O)NC(=O)OC(CC(C)C)CC(C)C 27097717 GKUBRYOBSCUXLB-AWEZNQCLSA-N 285.428 3.931 30 1 CHEF N#Cc1ccc2sn(-c3ccc(Cl)cc3)c(=O)c2c1 72176592 OQFWBVRHRZBDPK-UHFFFAOYSA-N 286.743 3.577 30 1 CHEF C[C@@H]1[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]2CC[C@]1(C)C(=O)O 253714170 YQCXFQRUVLISPY-ZKWWFFLUSA-N 288.387 3.605 30 1 CHEF N#Cc1nc(Cl)cc2nc(/C=C/c3ccsc3)[nH]c12 587025648 MAEYGXADNSKYKU-OWOJBTEDSA-N 286.747 3.715 30 1 CHEF N#Cc1ccc2c(C(=O)c3ccccc3F)coc2c1 587278959 XYXHGGHMMIHHKC-UHFFFAOYSA-N 265.243 3.675 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2c(c1)CCC2 587910055 ITNXLIXOQOUFGZ-UHFFFAOYSA-N 283.758 3.632 30 1 CHEF C[C@@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43C)[C@@H]1CCC2=O 1857559410 VHDOTNMSJDQVEE-BHHKEHIISA-N 284.399 3.863 30 1 CHEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC(=O)C2 2356579711 IDJFRILACFPHRV-HSFUPAIVSA-N 272.388 3.697 30 1 CHEF O=c1c2ccccc2oc2cc(C#Cc3ccccn3)ccc12 12477476 VRRZZLQCNNNYME-UHFFFAOYSA-N 297.313 3.741 30 3 CHEF Cc1ccc(/C=C/C(=O)CC(=O)c2ccccc2O)cc1 3585946 AACKTOUGHVJLCV-ZHACJKMWSA-N 280.323 3.556 30 1 CHEF O[S@@+](N1CCCCCC1)C12CC3CC(CC(C3)C1)C2 4011537 UNAXBLOGZZJPDK-ZWMYRTKRSA-N 282.473 3.838 30 1 CHEF CC1(C)C[C@@]2(C)O[C@@H]2[C@]2(C1)N=N/C(=N/c1ccccc1)O2 195169240 MFTSRMJYWLCCSA-GEHIKXMRSA-N 285.347 3.830 30 1 CHEF Cc1nc(C2CC2)sc1-c1nc2cccc(C#N)c2[nH]1 587012128 ONVXHGFXDVAQEB-UHFFFAOYSA-N 280.356 3.744 30 1 CHEF C[C@H](c1ccc(N(C)C)cc1)c1nc2cccc(C#N)c2[nH]1 587195216 GYJHJZAJUSGVHS-GFCCVEGCSA-N 290.370 3.652 30 1 CHEF Cc1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2cc1Cl 587249171 KCBMFSJYRWYQNQ-UHFFFAOYSA-N 282.734 3.646 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C/CO)cc1 587905673 DMYVBOQUSUXGOC-NSCUHMNNSA-N 298.769 3.754 30 1 CHEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43C)[C@H]1CC[C@@H]2O 1857565097 JSCPJFKOQRKNTI-XZHCTYTHSA-N 288.431 3.879 30 1 CHEF Oc1[nH]nc(C(F)(F)F)c1/C=N/c1ccc(Cl)cc1 101964278 GKVMRXYGMNYRSV-FZSIALSZSA-N 289.644 3.538 30 1 CHEF C=CCCCC/C=C/C=C/C#CC#C/C=C/CC=O 238778312 MAJQQFCQWVRQAH-YJWTVKCOSA-N 252.357 3.997 30 1 CHEF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2ccc(C#N)cc2[nH]1 587149517 HWJZBFUFFDXGKO-SECBINFHSA-N 299.280 3.853 30 1 CHEF N#Cc1c(-c2cccc(F)c2)[nH]c2cccc([N+](=O)[O-])c12 587646209 WWQYPHTXKMLIBR-UHFFFAOYSA-N 281.246 3.754 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(F)c1N 587914648 FRMBEODRKWKGHE-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF Cc1ccc(C(=O)/C=C/c2nc3ccc(C#N)cc3[nH]2)cc1 587964654 AUFNZQDLOSRZDM-CMDGGOBGSA-N 287.322 3.639 30 1 CHEF C=C1CC[C@H](O)[C@@H]2CC[C@@H]3C(C(C)C)=CC[C@]3(C)C[C@@]12O 621430969 WHPIJEIPUPTQGU-ICBNADEASA-N 290.447 3.837 30 1 CHEF C=C1[C@H](OC(C)=O)C[C@H]([C@H](C)CCC=C(C)C)[C@H]2O[C@H]12 2356584942 XVEKUYUVGNAUFM-JSPVNYKOSA-N 278.392 3.644 30 1 CHEF CCCCCC=CC(=O)CCC[C@@H]1C[C@H]2O[C@H]2CCCN1 2356655237 CFZBYEMAQOZSHS-BPQIPLTHSA-N 293.451 3.772 30 1 CHEF C=C[C@@H]1C(=C)CC[C@@H]2[C@]3(C)CCC(=O)C(C)=C3CC[C@@]12O 2356722342 DPNLQJIMSLBJNN-UTRMSSBJSA-N 286.415 3.965 30 1 CHEF N#Cc1cccc(-c2cnnc(-c3ccccc3)c2)c1 13673497 YIPXEQDLFGBASS-UHFFFAOYSA-N 257.296 3.682 30 1 CHEF C#C[C@]1(O)CC[C@@H]([C@H]2CCc3cc(OC)ccc3C2)C1(C)C 28257102 AYWINTDVAJRYPP-QRFRQXIXSA-N 298.426 3.601 30 1 CHEF C=C(C)CN1Cc2cccc3c2[C@@H](C[C@@H]1C)C(=S)N3 33487737 IQVBEPCXPPZDKU-WCQYABFASA-N 272.417 3.693 30 1 CHEF CCCCC#Cc1c(C)[nH]c2ccc(F)cc2c1=O 64549209 VYHKFVSMFJMHLM-UHFFFAOYSA-N 257.308 3.517 30 1 CHEF COc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)cc1 587647084 PDRKBUZHDZAPLP-UHFFFAOYSA-N 293.282 3.623 30 1 CHEF COc1ccc(Cl)cc1C#Cc1nc(Cl)ccc1O 587910496 DQDDRMHPUBZBPP-UHFFFAOYSA-N 294.137 3.502 30 1 CHEF Cc1c/c(=N/N=C\c2ccc(F)cc2)c2ccc(F)cc2[nH]1 64245692 UWSSCGUTCBQYKL-JMIUGGIZSA-N 297.308 3.689 30 1 CHEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(O)cc2)cc1 71318424 ZTOBKJWWPUKMTE-YDWXAUTNSA-N 293.366 3.754 30 1 CHEF C#CCNC12C[C@@H]3CC(CC)(C[C@H](C1)c1ccccc13)O2 45338591 VMMAGGDYQWSJTQ-MYMYQCDVSA-N 281.399 3.540 30 1 CHEF C=CCCC[C@@H]1CN([Si](C)(C)C(C)(C)C)C1=O 195349481 YXYFCDQCYHMNHU-GFCCVEGCSA-N 253.462 3.806 30 1 CHEF C=CCN1[C@H]2C[C@@H]3c4ccc(O)cc4[C@@](CC)(C2)C[C@H]31 299849602 NLOHQISDFHGPIT-XFHKCVFHSA-N 269.388 3.560 30 1 CHEF C=CCC(C)(C)c1nc2c(F)cnc(Br)c2[nH]1 587954086 BOCYSNWRZCFCBT-UHFFFAOYSA-N 298.159 3.713 30 1 CHEF C=C(C)c1ccc([C@@H]2C[C@@H]3CC[C@@H](N3)[C@@H]2C(=O)CC)cc1 169359456 MKXUKRGNCYWSRF-IMBTUZDBSA-N 283.415 3.923 30 1 CHEF CCCCCC/C=C/CC(=O)N[C@@H](CC(=O)O)CC(C)C 14253202 HDVXAQLYEYFXSJ-BOLDSZDNSA-N 297.439 3.909 30 1 CHEF N#Cc1cc2nc3cc(Cl)ccc3nc2cc1Cl 27214429 JMEGZYZDVDUBLK-UHFFFAOYSA-N 274.110 3.961 30 1 CHEF O=C1C=C2c3ccc(O)cc3C[C@@]2(Cc2ccccc2)CC1 34799653 FLKSTEUOWNNODQ-FQEVSTJZSA-N 290.362 3.924 30 1 CHEF C#CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 45336564 NGBWKHXKSQXKSS-AWNIVKPZSA-N 292.334 3.603 30 1 CHEF Brc1cccc2nc(C#Cc3ccccc3)[nH]c12 587953210 FXXFWAXQWMWWSE-UHFFFAOYSA-N 297.155 3.725 30 1 CHEF C=C1C(=O)C=C[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)(O)CC[C@@]21C 2356431235 IHFRPKCRDFDADJ-JVNHZCFISA-N 274.404 3.655 30 1 CHEF C=C(C(=O)OCC)[C@H]1CC[C@H](C)c2ccc(C)nc2C1 2356495745 CRLIIVULAYHESO-FZMZJTMJSA-N 273.376 3.565 30 1 CHEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1 2356817265 DJDKQZNQUQLNPX-ULQDDVLXSA-N 288.435 3.767 30 1 CHEF C=C1c2ccccc2O[C@]1(O)Cc1ccc(Cl)cc1 2356837083 LGLDYFUFRZGKEP-MRXNPFEDSA-N 272.731 3.677 30 1 CHEF CC/C=C\C#CC#CC#CCCCCCCCC(=O)O 14616344 PNPJTOHNBYQMEA-ARJAWSKDSA-N 270.372 3.778 30 1 CHEF endogenous,in-man CCCC/N=C/c1c(C)nn(-c2ccccc2)c1S 101949232 LFJIFUJYEJMYFV-LFIBNONCSA-N 273.405 3.688 30 1 CHEF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H](C#N)C1)CC2=O 587466590 ALQOCTAUNCZICC-KZULUSFZSA-N 299.370 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NCCO2 587908561 AYOVTOSORMBAIS-UHFFFAOYSA-N 299.757 3.553 30 1 CHEF CCN(CC)CC#CCCCC1SCCCS1 13821711 IPEUJEFPCRNFSY-UHFFFAOYSA-N 271.495 3.698 30 1 CHEF CCC#C[C@@]1(C(F)(F)F)OC(=O)Nc2cccc(F)c21 14943896 ONRIKESGIHQCDK-GFCCVEGCSA-N 287.212 3.559 30 1 CHEF CCCCCCCCCCC[N+](C)(C)[BH-](F)C#N 195355076 WSTLGRSYDPXCRA-UHFFFAOYSA-N 256.218 3.846 30 1 CHEF C[C@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@@]43C)[C@H]1CC[C@H]2O 253700234 JSCPJFKOQRKNTI-RFPOMQOQSA-N 288.431 3.879 30 1 CHEF N#Cc1ccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1 587081095 RSPKTVKQMRTMKM-OAHLLOKOSA-N 295.729 3.764 30 1 CHEF N#Cc1ccc(-c2nc3cnc4ccccc4c3[nH]2)cc1F 587143104 KUQPZZWGDYOKGT-UHFFFAOYSA-N 288.285 3.789 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)nc1C 587903439 RFDMMAUFGPPFRB-UHFFFAOYSA-N 271.747 3.760 30 1 CHEF C=CCOCc1cc(-c2cc(CC=C)ccc2OC)no1 1857561186 YSGDTAPSNMFNLY-UHFFFAOYSA-N 285.343 3.781 30 1 CHEF CC(=O)OCC(=CC[C@H]1C(C)=CCCC1(C)C)CC=O 2356811815 BGIOKLXCZBGRCO-INIZCTEOSA-N 278.392 3.838 30 1 CHEF C=CCc1cc(-c2cccc([N+](=O)[O-])c2)ccc1O 72120376 ZFGVZWPRVDATAR-UHFFFAOYSA-N 255.273 3.696 30 1 CHEF CSc1c(C)c(-c2ccccc2)c(C#N)c(N)c1C#N 40565174 NSKBZPPMOSTXFN-UHFFFAOYSA-N 279.368 3.709 30 1 CHEF CCOc1ccncc1C#Cc1cc(Cl)ccc1OC 587910314 VAYDSXSXNAIXIM-UHFFFAOYSA-N 287.746 3.542 30 1 CHEF C[C@@H](c1ccc(O)cc1)[C@H](C#N)c1ccc(O)cc1 13470336 NGADMKRMBVYAPF-ZBEGNZNMSA-N 253.301 3.509 30 1 CHEF N#Cc1cc(-c2ccc(O)cc2F)cc2ccc(O)cc12 13645137 TYKGMSWZEALPBQ-UHFFFAOYSA-N 279.270 3.929 30 1 CHEF C=CCN[C@@H]1Cc2ccc(O)cc2[C@@](C)(CCC)[C@@H]1C 28467974 MHEPKXDJHNBFJG-XWIAVFTESA-N 273.420 3.786 30 1 CHEF CC(=O)[C@@]1(C)CC[C@H]2[C@H](CCC3=CC(=O)C=C[C@]32C)C1 40511681 PSVGTAYPKIYITQ-XFKAJCMBSA-N 272.388 3.863 30 1 CHEF C[C@]12C=C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 118933984 AZYYCHFCXKSJMA-DYKIIFRCSA-N 286.415 3.655 30 1 CHEF N/C(CS)=N/[C@H](c1ccccc1)c1ccc(Cl)cc1 147265906 YPTRSDROFWLRHX-OAHLLOKOSA-N 290.819 3.716 30 1 CHEF O=C(/C=C/C=C/c1cccc(O)c1)/C=C/c1ccccc1O 169348546 LOGGJBLETVSKOT-ULZWFKEASA-N 292.334 3.950 30 1 CHEF N#CC(=Nc1cccc(F)c1)C1=C(O)c2ccccc2C1=O 299848996 ZOUHGISVBDPSIJ-UHFFFAOYSA-N 292.269 3.587 30 1 CHEF Cc1ccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2c1 587189788 DYDXWQSXLKHZQM-LBPRGKRZSA-N 277.327 3.883 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C2COC2)c1 587905167 NPQOMFSBKYIDHR-UHFFFAOYSA-N 298.769 3.862 30 1 CHEF CC#CCCCCCCCc1nc2ccnc(OC)c2[nH]1 587956947 NEYHHPFJWNAOBY-UHFFFAOYSA-N 285.391 3.873 30 1 CHEF CCCCCC(O)=CC(=O)CCc1ccc(O)c(OC)c1 2356440148 PNKMFYBIRZAWQN-UHFFFAOYSA-N 292.375 3.925 30 1 CHEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)CC)[C@@H]2C 2356668211 HUSBFXYHJABOAS-ZKNMIIFVSA-N 290.403 3.836 30 1 CHEF C[C@@]12CCC(=O)C=C1CCC[C@@H]2[C@H](O)c1ccccc1 36113916 NUZXUYJMSDKMTH-KZNAEPCWSA-N 270.372 3.816 30 1 CHEF COc1ccc(/C(C)=N/c2nc3ccccc3[nH]2)cc1 66101807 QQUDCPNAVFZNAU-GZTJUZNOSA-N 265.316 3.712 30 1 CHEF C(#Cc1cc2c3c(cccc3n1)CC2)c1ccccc1 587214650 VTVBGORHINHSDQ-UHFFFAOYSA-N 255.320 3.733 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cn2ccnc12 587912754 XWLXHCJQIBBDPK-UHFFFAOYSA-N 296.757 3.705 30 1 CHEF CCN/C(=N/c1ccc(OCC)cc1)SC(C)C 40846276 ZALFGOPPNIOGHB-UHFFFAOYSA-N 266.410 3.824 30 1 CHEF COc1ccsc1C(=O)c1coc2cc(C#N)ccc12 587279891 SMHFZYKZCSOKHI-UHFFFAOYSA-N 283.308 3.606 30 1 CHEF CC(=O)O[C@H]1C[C@@H](C)[C@@]2(CC=C(C)C(=O)C2)[C@H]1C(C)C 14442533 LDEHIZSFHFOEKN-ZCPGHIKRSA-N 278.392 3.526 30 1 CHEF endogenous,in-man CN(C)c1ccc(/N=C/CC(=O)c2ccccc2)cc1 169687455 ZPNGFUJHKRQXFO-QGOAFFKASA-N 266.344 3.728 30 1 CHEF CC(C)(Cc1ccccc1)/[N+]([O-])=C\c1ccccc1 100079423 WGXQJMJLJKMZQP-NBVRZTHBSA-N 253.345 3.637 30 3 CHEF C=C1CCC[C@]2(C)CC[C@H]([C@@H](C)C(=O)OC)C[C@H]12 2356662964 OJTGUOYFUNIICR-HLPPOEQASA-N 250.382 3.958 30 1 CHEF C=C[C@]1(CO)C=C2C(=O)C[C@@H]3C(=C)CCC[C@@]3(C)[C@H]2CC1 2356718471 XJSMBGYPRPWBKL-OGWHTMIXSA-N 286.415 3.823 30 1 CHEF C=CC(C)(C)c1nc2ccc(F)c(Br)c2[nH]1 587954469 WGJCZAWOAABYIK-UHFFFAOYSA-N 283.144 3.928 30 1 CHEF CC(C)(Cl)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587008214 LWRYEDKQIZCXPR-UHFFFAOYSA-N 287.672 3.927 30 1 CHEF N#Cc1cccc2nc(/C=C\c3ccsc3)[nH]c12 587024793 CTEIEQALXCEPQE-PLNGDYQASA-N 251.314 3.666 30 1 CHEF C[C@]12CC[C@@H]3C[C@H](CCO)CC[C@H]3[C@@H]1CC[C@H]2C#N 13603701 TYPZAXRTOQNDAJ-QROFKTNTSA-N 261.409 3.751 30 1 CHEF CCOc1ccc(/C=C/C(=O)c2ccc(N)cc2OC)cc1 96914978 FBIGCRBPEQUAOX-IZZDOVSWSA-N 297.354 3.572 30 1 CHEF Cc1cc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)no1 587632956 SNSGPZUVAGXHAE-UHFFFAOYSA-N 275.670 3.796 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2c1CC[C@H]2O 587911315 PIZHCAFZOGZDJX-QGZVFWFLSA-N 298.769 3.728 30 1 CHEF CCCCC[C@@]1(C)C=C(c2ccc(C)cc2)[C@@H](C#N)C(=O)N1 1772635960 STMFTJJNTRJQHT-MJGOQNOKSA-N 296.414 3.987 30 1 CHEF Cc1c(O)ccc(C(=O)/C=C/c2ccc(Cl)cc2)c1O 82150921 XKOXEQORPSUUEI-XBXARRHUSA-N 288.730 3.956 30 1 CHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccnc(Cl)c2[nH]1 587192221 WZKZSRPQFKHTDA-SECBINFHSA-N 298.733 3.623 30 1 CHEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(CC(C)(C)C)O2 587388043 ZOHQDGQASXYOSA-QGZVFWFLSA-N 286.375 3.631 30 1 CHEF Oc1ccccc1/C=N/Nc1cccc2ccccc12 1772635936 NRTCQNYMCVHLCV-LDADJPATSA-N 262.312 3.991 30 1 CHEF C=C(CCCOC(C)=O)[C@@H]1CC(C)(C)[C@H]1CCC(C)=O 2356451068 SEVDEWFDYJQPGB-HOTGVXAUSA-N 280.408 3.917 30 1 CHEF COc1cc2ccnc(C#N)c2cc1OCc1ccccc1 1629524 OSBXRKKQXZDJOA-UHFFFAOYSA-N 290.322 3.694 30 1 CHEF CO[C@@]1(C)CC[C@H]2O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(C)C 13298531 YJNLRCNFLREHBK-WALBABNVSA-N 252.398 3.785 30 1 CHEF Cc1nc2c([C@H](C)c3ccccc3)cccn2c1CC#N 28001591 HOLXUBHLEYFTOR-CYBMUJFWSA-N 275.355 3.861 30 1 CHEF Cc1cc(C(=O)c2coc3cc(C#N)ccc23)cs1 587278971 CGXGSLOFYDKGRJ-UHFFFAOYSA-N 267.309 3.905 30 1 CHEF N#C[C@@H]1CCC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587506975 PKRLZRRFCGPIBS-YJYMSZOUSA-N 295.382 3.983 30 1 CHEF CCN(C)C(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1 1857555978 ZVZPBTOCKZWTJZ-BUHFOSPRSA-N 293.366 3.571 30 1 CHEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43C)[C@H]1CCC2=O 1857559412 VHDOTNMSJDQVEE-UUKVCBHOSA-N 284.399 3.863 30 1 CHEF C=C1[C@H](OC(C)=O)O[C@@H]2C=C(C)CCC=C(C)C=C(O)[C@H]12 2356856826 SDRBZYKBCMBPBA-IXDOHACOSA-N 290.359 3.575 30 1 CHEF CC(=O)C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C 2356380914 VFISUJDCZMSIKT-IAGOWNOFSA-N 274.404 3.987 30 1 CHEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@]2(COC)[C@H]1CC2(C)C 2356371250 HWUXKBPGRFANOE-XJNFMUPTSA-N 264.409 3.953 30 1 CHEF CO[C@]1(C)CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1CC2(C)C 3978580 YJNLRCNFLREHBK-CNRIWFPOSA-N 252.398 3.785 30 3 CHEF biogenic,in-vitro C#CCN(C)Cc1coc(-c2ccc(Cl)cc2Cl)n1 72182882 CCUGOPOILIEEMP-UHFFFAOYSA-N 295.169 3.713 30 1 CHEF Oc1cccc(/C=N\c2nc(-c3ccccc3)cs2)c1O 653747384 BVUCYYIGPMTQPK-MFOYZWKCSA-N 296.351 3.972 30 1 CHEF C=CC[C@H]1CCCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446181 AJBGWNQAVCGSDL-ZBQZNYHESA-N 298.382 3.948 30 1 CHEF C#Cc1ccccc1C#Cc1cc(Cl)ccc1OC 587901436 CFSMYCDRPPUFLB-UHFFFAOYSA-N 266.727 3.730 30 1 CHEF N#Cc1c(-c2cc(Cl)ccn2)[nH]c2cc([N+](=O)[O-])ccc12 587645118 WITJWHFLZFQAHY-UHFFFAOYSA-N 298.689 3.663 30 1 CHEF C#CCOc1ccc(-c2nc3c(Cl)ncc(C)c3[nH]2)cc1 587564988 ZWLQUPAKCRULGM-UHFFFAOYSA-N 297.745 3.599 30 1 CHEF CC[C@@H](C)[C@@]1(CC#N)NCCc2c(OC)ccc(Cl)c21 963257578 KXVWXVODFILCOC-BDJLRTHQSA-N 292.810 3.649 30 1 CHEF CCOC(=O)C=CCCCC=CC(=O)c1ccccc1 1857623354 NTTCEAGIOVZNDG-UHFFFAOYSA-N 272.344 3.715 30 1 CHEF C#Cc1cc(-c2cc(F)c(O)c(F)c2)nc2ccc(O)cc12 28528386 KXSHCBMAMNWICM-UHFFFAOYSA-N 297.260 3.573 30 1 CHEF C/N=C\c1c(-c2ccc(OC)cc2)[nH]c2cc(OC)ccc12 28651261 QCVHYULDFSDWGG-ODLFYWEKSA-N 294.354 3.901 30 1 CHEF N#Cc1cc(C(=O)C2CC2)n2c1ccc1ccccc12 38876968 GDHOONICZMDUDM-UHFFFAOYSA-N 260.296 3.557 30 1 CHEF CC(=O)OC/C(=C\c1ccc(F)cc1)C(=O)c1ccccc1 103275450 BDBJPEWQSDITJX-LFIBNONCSA-N 298.313 3.655 30 1 CHEF N#Cc1cccc2nc(/C=C/c3ccsc3)[nH]c12 587024794 CTEIEQALXCEPQE-SNAWJCMRSA-N 251.314 3.666 30 1 CHEF N#Cc1cccc2nc(CNc3ccccc3Cl)[nH]c12 587063042 ZVUJLERAJYCFOG-UHFFFAOYSA-N 282.734 3.700 30 1 CHEF COc1ccc(Cl)cc1C#Cc1csc(C)n1 587920748 MVLLGSVFYZEZIX-UHFFFAOYSA-N 263.749 3.513 30 1 CHEF C=C1C=C[C@]2(CC1)C(=C)C[C@@H](O)[C@@H](Br)C2(C)C 1653292 SMNXRJZEJDBZFT-NFAWXSAZSA-N 297.236 3.990 30 1 CHEF biogenic CC(=O)O[C@@H]1C[C@@H](C)[C@@]2(CC=C(C)C(=O)C2)[C@@H]1C(C)C 14442535 LDEHIZSFHFOEKN-YYQUZTFQSA-N 278.392 3.526 30 1 CHEF endogenous,in-man N#Cc1ccc(Nc2nccs2)cc1OCc1ccco1 28568092 FLMJVELWYHWWOO-UHFFFAOYSA-N 297.339 3.930 30 1 CHEF N#C[C@H](CC1CCCCC1)c1n[nH]c2cc(O)ccc12 84722812 AOMNIOAFHKBEKZ-LBPRGKRZSA-N 269.348 3.846 30 1 CHEF in-vitro CCSC/C(=N\O)c1cc(Cl)sc1Cl 95580379 IXVXJQVSZCNYEE-IZZDOVSWSA-N 270.206 3.986 30 1 CHEF O=C1c2cccc(Cl)c2/C(=N\O)c2cccc(Cl)c21 101837248 LLMVLXZNJBZLLV-LGMDPLHJSA-N 292.121 3.764 30 1 CHEF C#CCC1(c2nc3cccc(OC)c3[nH]2)CCCCC1 586878087 BGSWUXPNIFTHMJ-UHFFFAOYSA-N 268.360 3.797 30 1 CHEF Cc1cc(Cl)cc2nc(COc3ccc(C#N)cc3)[nH]c12 587189335 BLQNUOUSJJVCDW-UHFFFAOYSA-N 297.745 3.975 30 1 CHEF CC[C@H](C#N)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503747 IIPHEZGCIGLTAH-ACJLOTCBSA-N 283.371 3.839 30 1 CHEF C=C[C@@](C)(O)CCC=C(C)C[C@H](C=C(C)C)OC(C)=O 2356393584 NPEPFIZZFKCFTL-DLBZAZTESA-N 280.408 3.938 30 1 CHEF C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@]2(C)C(=C)CC[C@@]12C 2356579809 FFDIYXPONXMIJM-SSRUIJIPSA-N 260.377 3.877 30 1 CHEF CC1=C2C=Cc3c(O)c(C(C)C)cc4c3[C@@]2(C)[C@@H](CC1=O)O4 2356713863 UKSUBIRNOIYQJA-VQIMIIECSA-N 296.366 3.850 30 1 CHEF O=C1C=CC=C/C1=C\NN=C1c2ccccc2-c2ccccc21 33848957 PIWCKUCRKKYVLO-BUHFOSPRSA-N 298.345 3.588 30 3 CHEF COc1ccc2c(c1)cc1c3cc(C#N)ccc3nc-1n2C 13475327 KIOKAQGTLUGJPD-UHFFFAOYSA-N 287.322 3.712 30 1 CHEF O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)cc1)NO 34852252 GBZPSEMNRBQROD-XCVCLJGOSA-N 273.719 3.526 30 1 CHEF in-vivo C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C 95618854 BFPYWIDHMRZLRN-PXTPFGJHSA-N 296.410 3.613 30 1 CHEF world c1ccc([C@H](/N=C2/CCCCCN2)c2ccco2)cc1 169150330 AVHRCZQGQBXNQT-KRWDZBQOSA-N 268.360 3.931 30 1 CHEF CN1C[C@H](c2ccccc2)C/C1=N\C(=O)Nc1ccccc1 169315572 CHGSHBYHJGBQBZ-XZOUCZQKSA-N 293.370 3.736 30 1 CHEF CC[C@@H](C#N)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503750 IIPHEZGCIGLTAH-UGSOOPFHSA-N 283.371 3.839 30 1 CHEF Cc1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c(C)o1 587647130 RCRUVERXFFUZDM-UHFFFAOYSA-N 281.271 3.825 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCN2C 587908671 GDVHYGGMPBGJAR-UHFFFAOYSA-N 297.785 3.741 30 1 CHEF COc1cc2nc(C#Cc3ccccc3)[nH]c2cc1Cl 587952832 ABTUKKLWZZVWPX-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF Cc1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@]13O[C@H]3C2=O 2356421731 RYPYYHNKJXACLY-SZMVWBNQSA-N 286.371 3.502 30 1 CHEF CCCCCCCCC=CCCOS(=O)(=O)O 2356847609 OXZPGZPXSCUIQZ-UHFFFAOYSA-N 264.387 3.503 30 1 CHEF N#Cc1cccc(/C=N/C23CC4CC(CC(C4)C2)C3)c1 18054210 MESOCEVFWHRFRK-UDWIEESQSA-N 264.372 3.946 30 1 CHEF CC(C)C[C@H](C(=O)NCC#N)c1ccc2ccccc2c1 59701625 CWKNJFGTQBIZJS-KRWDZBQOSA-N 280.371 3.609 30 1 CHEF CCC[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587506976 PMTSIPHRQWIXRB-GOSISDBHSA-N 283.371 3.983 30 1 CHEF Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1CC#N 13760951 UAVXOYOVPGTUTA-BJMVGYQFSA-N 287.366 3.965 30 1 CHEF C=C(C)CN(CC)Cc1nc(-c2ccoc2)oc1C 15072635 CCASROSPKYZELP-UHFFFAOYSA-N 260.337 3.641 30 1 CHEF C[C@]12C[C@H]3CC[C@@H](CCO)C[C@@H]3C[C@@H]1CC[C@@H]2C#N 36080416 QUCRMBRQXWWKKE-URRYWWILSA-N 261.409 3.751 30 1 CHEF CC#C[C@@]1(O)CC[C@@]2(/C=C/C)c3ccc(O)cc3CC[C@@H]2C1 40897093 LHPFHQUGVSOUDU-CGCKRDNNSA-N 296.410 3.707 30 1 CHEF C=CCN1C(=O)[C@]2(CC(C)=CC[C@@H](C)O2)c2ccccc21 72141155 IWMZFZOITFFOMI-KDOFPFPSSA-N 283.371 3.560 30 1 CHEF CC(=O)C1=C(O)[C@@](C)(C/C=C/c2ccccc2)SC1=O 100846916 AXNGUQGPYWGCCT-YXMGTMDOSA-N 288.368 3.523 30 1 CHEF C#CCC1(c2nc3ccc(Cl)nc3[nH]2)CCCCC1 586877603 GQCVPTJXIUYJBG-UHFFFAOYSA-N 273.767 3.837 30 1 CHEF N#Cc1cccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c12 587161157 KTAKOBNZCUJHSL-ZIAGYGMSSA-N 277.302 3.845 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C[C@H](C)N)c1 587904591 RDLNXELSXHTDMZ-ZDUSSCGKSA-N 299.801 3.638 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)cc1F 587916460 MGTIBZUVMSUWGE-UHFFFAOYSA-N 285.705 3.759 30 1 CHEF CC#CCCCCCCCc1nc2cccnc2[nH]1 587956448 CKJHJLHEUXZGTE-UHFFFAOYSA-N 255.365 3.864 30 1 CHEF CC#CC#CCC=CCCCCCC=CC(=O)NCC 2356283806 BTZDAYCKGJVXKO-UHFFFAOYSA-N 271.404 3.602 30 1 CHEF C=CCc1cc(C)cc2c(=O)oc3c(C)c(O)ccc3c12 28571130 KIXZZFGYIQRQPT-UHFFFAOYSA-N 280.323 3.997 30 1 CHEF CCO/N=C(/C/C=N/OCC)c1ccc(OC(C)C)cc1 98081842 VMKVLVCAULZCBY-XCXBMYBGSA-N 292.379 3.627 30 1 CHEF Cc1ccc(C(=O)C/C=N/c2ccc(F)cc2F)o1 169724108 NEJWEPMZKFQTTL-REZTVBANSA-N 263.243 3.842 30 1 CHEF CCc1ccc(N)c(C#Cc2cc(Cl)ccc2OC)c1 587900689 PKKLDHKPYKVNTL-UHFFFAOYSA-N 285.774 3.893 30 1 CHEF Cc1cc2c(cc1F)[C@](C)(c1ccc(C#N)cc1F)NCC2 962296705 GZSGMGLSDAMFGL-SFHVURJKSA-N 298.336 3.554 30 1 CHEF O=C1C=CC(=O)c2c(SCc3ccccc3)cccc21 1857560688 KOIUGFJOSLWKIE-UHFFFAOYSA-N 280.348 3.914 30 1 CHEF O=C(C=COC(=O)c1ccccc1)CCc1ccccc1 2356316134 FMFDSVSCNIBUMT-UHFFFAOYSA-N 280.323 3.559 30 1 CHEF C=C(C(=O)OC)[C@H]1CC[C@]2(C)CCCC(COC)=C2C1 2356428740 VHAMMMBVSJRQOV-GUYCJALGSA-N 278.392 3.649 30 1 CHEF C=C1CC2(OC1=O)c1ccccc1C=Cc1ccccc12 1625337 HTMGHHHTOIMYDF-UHFFFAOYSA-N 274.319 3.917 30 1 CHEF C=CCCCCCCCCCC=C1C(=O)O[C@H](C)[C@@H]1O 2356550423 FSPZHOXMDJHCKY-ZBFHGGJFSA-N 280.408 3.916 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnn(C2CCC2)c1 587908705 AHLQGLJDLFVJES-UHFFFAOYSA-N 286.762 3.670 30 1 CHEF C[C@@H](Cn1cccn1)c1nc(-c2ccc(C#N)cc2)cs1 587921739 VVOULIHUMSRXBD-LBPRGKRZSA-N 294.383 3.682 30 1 CHEF CCCC1=C(C(=O)OC)[C@H](c2ccccc2)[C@@H](C#N)C(C)=N1 169724054 FHFXNIMLPYTXJU-GOEBONIOSA-N 296.370 3.612 30 1 CHEF CSc1ccc(N/C(S)=N/[C@H](C)C(C)(C)C)cn1 13600642 RPRGSWUQTNVLSM-SECBINFHSA-N 283.466 3.936 30 1 CHEF CC(C)c1cc2c(N/N=C\c3ccco3)ncnc2s1 40865334 RCMSMCQTXZJWPZ-IDUWFGFVSA-N 286.360 3.854 30 1 CHEF O=C(NO)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 45285058 MITRLTIJDHOUFN-UHFFFAOYSA-N 296.153 3.631 30 1 CHEF in-vivo Cc1ccc(C23C[C@@H]4C[C@H](CC(CC(=O)NO)(C4)C2)C3)cc1 101666172 GKOJBLHCGZKDNO-QAQJPARQSA-N 299.414 3.729 30 1 CHEF CCCCCCCCCC/C=C/[C@@H]1C(=O)O[C@H](C)[C@@H]1O 238788209 FNDFNTIMRAEYCT-XORASFEYSA-N 282.424 3.996 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(O)cc1C 587900281 LTMKELVOFWYMQG-UHFFFAOYSA-N 272.731 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccsc1[N+](=O)[O-] 587919255 WILXWHKAOZDIKB-UHFFFAOYSA-N 293.731 3.718 30 1 CHEF C=CCCCCCCCCCC[C@@H](O)C[C@H](O)CCO 2356585876 FIPYGUDYNIEMKC-IAGOWNOFSA-N 286.456 3.568 30 1 CHEF C=C1CC[C@H](C(C)C)/C=C/[C@](C)(O)CC[C@@H]1OC(C)=O 15254379 MHWXPQSOABPGAA-BEMBSDBHSA-N 280.408 3.628 30 1 CHEF N#Cc1ccc(NC(=O)c2ccc3ccccc3c2O)cc1 20027797 BQSGLPHZLNIDKF-UHFFFAOYSA-N 288.306 3.669 30 1 CHEF O=C1Nc2ccccc2/C1=N/c1ccc(C(F)(F)F)cc1 28529709 NGLIWIVRYWVSRU-UHFFFAOYSA-N 290.244 3.778 30 1 CHEF Cc1ccccc1-c1cncn1Cc1ccc(C#N)cc1 45393298 PMVNVHAWQMXUIC-UHFFFAOYSA-N 273.339 3.779 30 1 CHEF in-vivo C=CCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)NCC3 100797686 KXMGMGIULOOKLL-QRQLOZEOSA-N 283.415 3.597 30 1 CHEF O=C1C=C(/N=C\C=C\c2ccccc2)c2ccccc2C1=O 103180845 WQSPFWHHVYLSNQ-LRFQPHQISA-N 287.318 3.577 30 1 CHEF COC1=CC(=O)C=C(/C=C2\CCC[C@@H]3CCCC[C@H]23)C1=O 43307906 GHGGSEOJMIIUDQ-TUIOYCCPSA-N 286.371 3.512 30 1 CHEF CC1(C)CN(C2=CCCC2=O)c2ccccc2S1 96906085 VPCVKVFLWLCUAY-UHFFFAOYSA-N 259.374 3.624 30 1 CHEF C=C(CNC)c1cccc(COc2ccc(F)cc2)c1 299860924 JYZKSVDORXHESB-UHFFFAOYSA-N 271.335 3.637 30 1 CHEF C#CCOc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 587564433 SGYJSDWXRLOCNA-UHFFFAOYSA-N 282.730 3.895 30 1 CHEF N#Cc1c([C@H]2CCCOC2)[nH]c2cc(Cl)c(F)cc12 587631009 UMBBOCACFWBGPS-QMMMGPOBSA-N 278.714 3.726 30 1 CHEF C=C1[C@@H](OC(C)=O)C[C@@H]2[C@H]3CC[C@@H](C)[C@@]12CC3(C)C 34487362 UZRAQUNNGNYEHD-ZMIOHVKTSA-N 262.393 3.957 30 1 CHEF C#CC(CC)(CC)NCc1coc(-c2ccc(C)cc2)n1 72101373 ACXDGUDVPXPNSG-UHFFFAOYSA-N 282.387 3.932 30 1 CHEF O=C(/C=C/c1ccc2c(ccc[n+]2[O-])c1)c1ccc(F)cc1 72118479 MCEMANFUACXCBP-ONNFQVAWSA-N 293.297 3.508 30 1 CHEF N#Cc1ccc2c(c1)[C@H](Cc1ccc(Cl)cc1)[C@H](N)CC2 88260556 NTQWVXHEHNSMKT-ZWKOTPCHSA-N 296.801 3.811 30 1 CHEF CCOc1ccc(O)c(C(=O)/C=C/c2ccccc2)c1 96284400 PRGQADTWQAZIMG-CSKARUKUSA-N 268.312 3.687 30 1 CHEF C=CC[C@]1(C)C[C@@]2(C)C[C@@H](Cc3ccccc32)N1C 103024140 SXRFGJMBHBYIEE-KBAYOESNSA-N 255.405 3.929 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3ccc(O)cc3[nH]2)c1 587187720 KAPNCSUKMNQBCC-SNVBAGLBSA-N 263.300 3.563 30 1 CHEF N#Cc1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12 587634159 BUUOEHLGSOYNSX-UHFFFAOYSA-N 254.239 3.985 30 1 CHEF C=CCC(C)(C)c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1 587954314 ONFVICCSYCJAHL-UHFFFAOYSA-N 259.309 3.633 30 1 CHEF CCCCCCCCCC/C=C/O[C@H]1CN[C@H](CO)C1 1857587984 NPZNUJCEFVUAJK-PUENXVRKSA-N 283.456 3.770 30 1 CHEF COc1ccc2[nH]c3cc(O)c(C)cc3c2c1C=CC(C)=O 2356423961 HYPPGTIXWMSNOS-UHFFFAOYSA-N 295.338 3.946 30 1 CHEF CC=CC#CC#CC=CCCC(=O)CCOCC(C)C 2356594968 NWBBFKZMHPILQS-UHFFFAOYSA-N 272.388 3.538 30 1 CHEF C=CC[C@@H]1c2c(cccc2OC)CC[C@H]1NCCC 13826020 HKUCUKPHAGKGSJ-LSDHHAIUSA-N 259.393 3.669 30 1 CHEF C[C@]12CC[C@H]3C[C@H](CCO)CC[C@H]3[C@@H]1CC[C@H]2C#N 27314450 TYPZAXRTOQNDAJ-JQVOGXOBSA-N 261.409 3.751 30 1 CHEF C=CCc1cc(O)c(O)cc1-c1cc(O)c(O)cc1CC=C 210349103 OTBFVSVEPNUNIW-UHFFFAOYSA-N 298.338 3.633 30 1 CHEF O=C(/C=C/c1ccccn1)c1cc2ccccc2cc1O 473247703 GAXLOBWMNSSEGP-CMDGGOBGSA-N 275.307 3.837 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1C#N 587916600 ODWRIEPMATYVDT-UHFFFAOYSA-N 285.705 3.759 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccsc1C#N 587919033 PMEIHCZQJQMSBR-UHFFFAOYSA-N 273.744 3.682 30 1 CHEF C=C(C)[C@@H]1OCc2c(ccc3cc(C)cc(OC)c23)[C@H]1O 2356419050 FUONYAPLQZWYFO-MSOLQXFVSA-N 284.355 3.665 30 1 CHEF O=C1/C(=C\N(O)Cc2ccccc2)CCc2ccccc21 100642471 YWDAIBWTUWDDEM-SSZFMOIBSA-N 279.339 3.591 30 1 CHEF Cn1c(C#N)ccc1-c1ccc([C@H](O)c2cccs2)cc1 62224467 ZXFZJQUCRNIMKB-KRWDZBQOSA-N 294.379 3.707 30 1 CHEF CC(=C/C(=O)CC[C@H](C)C(=O)O)/C=C/c1ccccc1 238779922 GEWQQPSQICIDBU-FNJQEOISSA-N 272.344 3.716 30 1 CHEF O=C(C1=CC(=O)c2ccccc2C1=O)c1cccc(Cl)c1 95587458 NFQMBSWUDGRCNG-UHFFFAOYSA-N 296.709 3.528 30 1 CHEF c1ccc(S[C@@]23CCCCN(CCC2)[C@]32CO2)cc1 96020725 KGJOTKCGRMJSOU-HOTGVXAUSA-N 275.417 3.524 30 3 CHEF N#Cc1c(C2CCCC2)[nH]c2cc([N+](=O)[O-])ccc12 587647117 QMHFCXSNSAILMY-UHFFFAOYSA-N 255.277 3.605 30 1 CHEF CSc1cccc(/N=C/[C@@H]2C(=O)Nc3ccccc32)c1 169724882 ULBNEXBYYFQNPD-FBJMNJBLSA-N 282.368 3.847 30 1 CHEF C[C@@H]1CC2=C(C[C@@H]1/C=N\N=C(\N)S)C(C)(C)CCC2 13154792 PPGJRHGXTKDCPC-XQTVVZOZSA-N 279.453 3.770 30 1 CHEF N#C[C@@H](CC1CCCCC1)c1n[nH]c2cc(O)ccc12 84722814 AOMNIOAFHKBEKZ-GFCCVEGCSA-N 269.348 3.846 30 1 CHEF CC1(C)[C@@H]2C[C@H]1C(/C=C/c1cccc(O)c1)=CC2=O 96931826 OCRQNHYDVOVGLO-MFHOCJEASA-N 254.329 3.577 30 1 CHEF N#Cc1c(-c2ccc(F)c(F)c2)[nH]c2cccc([N+](=O)[O-])c12 587646189 WKQOMIRDFAAZGA-UHFFFAOYSA-N 299.236 3.893 30 1 CHEF C=CCCCCCCCC/C=C/[C@H]1C(=O)O[C@H](C)[C@@H]1O 1857751769 UZRPRJZJSDTJRP-GWDBDOKYSA-N 280.408 3.772 30 1 CHEF COc1ccc(C=CC(=O)c2c(OC)cccc2OC)cc1 2356312054 TVSRYIMWKRTCEP-UHFFFAOYSA-N 298.338 3.609 30 1 CHEF COC1=CC(=O)C=C(CC=C(C)CCC=C(C)C)C1=O 2356489585 CNUQZHQKEQFDPU-UHFFFAOYSA-N 274.360 3.678 30 1 CHEF C[C@H](O)c1cccc(N/C=C2\C=Cc3ccccc3C2=O)c1 104000447 MOEKIQUEBCGNQU-HKJJFUAXSA-N 291.350 3.945 30 3 CHEF C#C[C@]1(O)CC[C@H]([C@@H]2CCc3cc(OC)ccc3C2)C1(C)C 28257116 AYWINTDVAJRYPP-POAQFYNOSA-N 298.426 3.601 30 1 CHEF CCCC[C@@]12CCC(=O)C=C1c1ccc(O)cc1C2 34633786 KRTJIJLMNMEDGS-KRWDZBQOSA-N 256.345 3.871 30 1 CHEF CCCCCCCCCCCC1=C(O)[C@@H](O)C=C(O)[C@H]1O 139228370 DXYGFEDLPPKUBI-YOEHRIQHSA-N 298.423 3.897 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(C)n1 587910762 RBGSIBXJZRBVRK-UHFFFAOYSA-N 293.153 3.500 30 1 CHEF CC#CCCCCCCCc1nc2cnccc2[nH]1 587957324 XFFOHENGDJYDLF-UHFFFAOYSA-N 255.365 3.864 30 1 CHEF CCOC(=O)[C@]1(CCCc2ccc(C(C)(C)C)cc2)CO1 40465637 MTYJWFMGLKARIF-SFHVURJKSA-N 290.403 3.639 30 1 CHEF CCCCCCCC[C@@]1(C)SC(O)=C([C@H](C)O)C1=O 101376805 HABAFGHNQRLVPF-XHDPSFHLSA-N 286.437 3.962 30 1 CHEF Cc1ccccc1N=C1SCC(=O)N1Cc1ccccc1 252619415 LOULRBFJFCCLAD-UHFFFAOYSA-N 296.395 3.758 30 3 CHEF COc1ccc(Cl)cc1C#Cc1cccc2c1NCC2 587910988 CZWXAYFDAXYMSM-UHFFFAOYSA-N 283.758 3.716 30 1 CHEF COc1ccc(Cl)cc1C#Cc1nc(C)ccc1F 587917004 WKDXXMXZEOEGNK-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF C#CCN1CCC(/C=C/c2ccc(Cl)cc2)CC1 1857545704 XBCYFUCWFJDYFA-ONEGZZNKSA-N 259.780 3.698 30 1 CHEF C=C1c2cc3[nH]ccc3cc2CN2CC[C@H]1C(=CC)C2 2356348071 YBWKMVPRGFJPHD-MRXNPFEDSA-N 264.372 3.963 30 1 CHEF C[C@@H](NC(=O)c1cccs1)[C@@H](S)c1ccccc1 336579 RLAAMGKVLHSFND-ZWNOBZJWSA-N 277.414 3.538 30 3 CHEF CCCN(CCC)[C@@H]1CCc2cccc(C#N)c2C1 13732359 LDGNEHVXBOCTNU-MRXNPFEDSA-N 256.393 3.538 30 1 CHEF C=C(C)c1cccc2c1S(=O)(=O)c1ccccc1O2 26263312 ZTXVNHXEQLVNGW-UHFFFAOYSA-N 272.325 3.658 30 1 CHEF O=C(NO)c1cc2cc(NCc3ccccc3)ccc2s1 28899960 FRPVZPQFZCMLSP-UHFFFAOYSA-N 298.367 3.632 30 1 CHEF C=C1[C@@H](C)CC[C@@]2(C)[C@H]1CC=C1[C@H](OC)O[C@@H](OC)[C@@H]12 136230442 QKDCHWYRGLQTAP-LXNYESDYSA-N 278.392 3.517 30 1 CHEF CCCCCCCCCC[C@H](O)/C=C1/C=CC(=O)O1 220005433 VJDIGWNVZZOUOH-RHIYTYFCSA-N 266.381 3.875 30 1 CHEF C=CC[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1 587488034 HRYZHQZKQZMEMY-MRXNPFEDSA-N 260.333 3.645 30 1 CHEF C=CCO[C@@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587526342 VBJMDTTYCPNRSF-MJGOQNOKSA-N 298.382 3.634 30 1 CHEF C=CC(C)(C)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587954104 CIPNDQJLGGOBBG-UHFFFAOYSA-N 265.700 3.588 30 1 CHEF CC(=O)[C@@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27728688 PSVGTAYPKIYITQ-XDKFSHSGSA-N 272.388 3.863 30 1 CHEF C=C[C@@](C)(O)CC/C=C(\C)C[C@@H](C=C(C)C)OC(C)=O 238736558 NPEPFIZZFKCFTL-RNWFHBDKSA-N 280.408 3.938 30 1 CHEF Cc1ccc(-c2nc3c(F)cnc(Cl)c3[nH]2)cc1C#N 587188627 RTHIMCKSOXIAPH-UHFFFAOYSA-N 286.697 3.598 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2ncoc2c1 587907464 NJCCNHOGVLSJMY-UHFFFAOYSA-N 283.714 3.890 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)cc1C 587899756 DIBWEHPHCPGAGQ-UHFFFAOYSA-N 285.774 3.947 30 1 CHEF CCNCCN=C1c2ccccc2[C@H]2C[C@H]2c2ccccc21 27078793 MEXWDFCZVAGRNR-KDURUIRLSA-N 290.410 3.718 30 1 CHEF CC1(C)CCCc2cc3c(cc21)C(=O)C=C(Cl)C3=O 35905328 MDVKOBITBFHNEQ-UHFFFAOYSA-N 274.747 3.802 30 1 CHEF CC(C)=CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877196 YABNWAARWDOTDR-UHFFFAOYSA-N 296.197 3.622 30 1 CHEF Cc1ccc2[nH]c(C=NOCc3ccccc3)nc2c1C 587189602 CNQLIOJHQAGOSY-UHFFFAOYSA-N 279.343 3.730 30 1 CHEF N#Cc1ccc2c(C(=O)c3cc(Cl)ccn3)coc2c1 587278792 UWKPVRBZQJFFMA-UHFFFAOYSA-N 282.686 3.584 30 1 CHEF CC[C@@H](C)c1nc2cc(C#N)cc(Br)c2[nH]1 587954972 DMAHRQXWMQOKID-SSDOTTSWSA-N 278.153 3.711 30 1 CHEF N#C[C@@H](C1=NCCC1)c1nc(-c2ccccc2)cs1 5072147 HQJVPJMROGJKFH-LBPRGKRZSA-N 267.357 3.652 30 1 CHEF C=CCN(C)[C@@H]1Cc2cc(F)c(O)cc2[C@H]1c1ccccc1 13642494 CZNPGTGGOQOKCQ-IEBWSBKVSA-N 297.373 3.706 30 1 CHEF COC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2C1=O 26742136 JSZJAOBKSHKRJR-UHFFFAOYSA-N 298.725 3.511 30 1 CHEF CCOC(=O)[C@H](C#N)/C=N/c1ccc(-c2ccccc2)cc1 169685580 HOIXXYKXSDKCML-RBYWHNRPSA-N 292.338 3.759 30 1 CHEF CCCCCCC[C@H]1C/C(=N\O)c2c(O)cc(O)cc2O1 299818862 ANKBYWBVWFIPIB-LMEYLDQESA-N 293.363 3.788 30 1 CHEF C=CCc1cccc2nc(C(F)(F)c3ccccn3)[nH]c12 587089791 HSCCZSIYNMMNSU-UHFFFAOYSA-N 285.297 3.827 30 1 CHEF C#CCCC[C@@H]1CCC[C@]2(CCC[C@H](O)[C@@H]2C=CC=C)N1 2356601455 WJYROBOZZPJHAD-YDZRNGNQSA-N 287.447 3.574 30 1 CHEF C#Cc1cc(-c2nc3ccccc3s2)ccc1N 1663744 FCDISKKDKAGWLW-UHFFFAOYSA-N 250.326 3.527 30 1 CHEF C=CC[C@H]1c2cccc(OC)c2CC[C@H]1NCCC 27756302 PGQOLAHSKSOQNB-GOEBONIOSA-N 259.393 3.669 30 1 CHEF CN1CCCC/C1=N\CCSc1c[nH]c2ccccc12 26468777 TVKIRHQKMIOXKV-WUKNDPDISA-N 287.432 3.774 30 1 CHEF C=C(C(=O)O)[C@@H]1CC=C(C)C[C@@H](OC(C)=O)C=C(C)CC1 2356603229 CMJHWCARRCOTJH-HZPDHXFCSA-N 292.375 3.642 30 1 CHEF CSc1c(C#N)c(N)c(C#N)c(C)c1-c1ccc(F)cc1 40564850 PUYMYJWHLXNENE-UHFFFAOYSA-N 297.358 3.849 30 1 CHEF C=C(C(=O)OCC)[C@@H](c1ccccc1)[C@H](O)c1ccccc1 473096847 AUNMERFQWVMSIN-ZWKOTPCHSA-N 296.366 3.623 30 1 CHEF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C#N)CC)CC2=O 587468761 JSKUCABPLJFPIM-APPDUMDISA-N 287.359 3.618 30 1 CHEF N#Cc1ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2c1 586898547 PBXOEGBIQZYLOK-UHFFFAOYSA-N 289.338 3.686 30 1 CHEF O=C(/C=C/C=C/c1ccccc1O)/C=C/c1ccc(O)cc1 169348544 ZGBJOBBFGOCRAE-ZOYFBPIOSA-N 292.334 3.950 30 1 CHEF N#Cc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1 473129022 DSQMEVUTTCTUSD-UHFFFAOYSA-N 296.280 3.583 30 1 CHEF O=[N+]([O-])c1cc(/C=N\O)ccc1SCc1ccccc1 100468228 CETBIGPNTSZNJQ-DHDCSXOGSA-N 288.328 3.695 30 1 CHEF C[C@@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 2356636856 YEWSFUFGMDJFFG-BGJMDTOESA-N 284.399 3.863 30 1 CHEF C=C(C=C[C@H](CCC(C)=O)C(C)C)CCC(=O)O 2356691136 YHPXMAOELHYYDQ-CQSZACIVSA-N 252.354 3.605 30 1 CHEF CC(=O)/C=C1\OCc2cc(OCc3ccccc3)ccc21 95599805 YWDLAOPLXSLNDA-NVMNQCDNSA-N 280.323 3.726 30 3 CHEF CCCCC#C[C@H](CC)NCc1ccc(OC)cc1OC 205717504 RDPXDIIGUMPBBH-INIZCTEOSA-N 289.419 3.766 30 3 CHEF Cc1ccc(-c2nc(/C=N/c3cccc(C)n3)c(O)o2)cc1 6256136 VDYLCDAGTDRLBB-VCHYOVAHSA-N 293.326 3.810 30 1 CHEF C=C[C@@H]1C[C@H](CCC(=O)c2ccnc3ccccc23)CCN1 33830177 FGKYKJLNDFLCPJ-HUUCEWRRSA-N 294.398 3.752 30 1 CHEF biogenic,in-vitro CCN(C)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12 38879083 NBVANEHIKFOMLI-CABCVRRESA-N 281.403 3.875 30 1 CHEF CCCCCSC1=CC(=O)c2ccccc2C1=O 95592366 LQSDCDUEAAAENU-UHFFFAOYSA-N 260.358 3.873 30 1 CHEF O=[N+]([O-])c1cc(/C=N\O)ccc1Oc1cccc(Cl)c1 100468213 GEDYBAGAJFJMGV-NVNXTCNLSA-N 292.678 3.849 30 1 CHEF Cc1cnc(Cl)c2[nH]c(-c3ccc(C#N)c(F)c3)nc12 587144361 MNCUZAZZPNESGC-UHFFFAOYSA-N 286.697 3.598 30 1 CHEF Cc1ccc(C(=O)c2coc3cc(C#N)ccc23)s1 587279902 SVJUOVKPMVYWTJ-UHFFFAOYSA-N 267.309 3.905 30 1 CHEF O=C(C=Cc1ccccc1)C[C@H](O)CCc1ccccc1 2356472976 OUAINJWTDRNZIJ-LJQANCHMSA-N 280.367 3.653 30 1 CHEF O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)ccc2O)cc1 28709142 MKNMLTRHJJMAAP-OVCLIPMQSA-N 276.679 3.704 30 1 CHEF C=C(C(=O)c1ccc(Cl)cc1)n1cc(Cl)ccc1=O 29315115 KAMOAYYBFYSCEU-UHFFFAOYSA-N 294.137 3.509 30 1 CHEF C[C@]12CC[C@@H]3c4ccc(O)c(C#N)c4CC[C@H]3[C@@H]1CCC2=O 72127890 MHNCXJYXUMASPR-ZLHSVIROSA-N 295.382 3.689 30 1 CHEF CC[C@@H](C)[C@@H](C[C@H](S)Cc1ccccc1)C(=O)O 36153556 VDATWKAMPFJTGR-MRVWCRGKSA-N 266.406 3.665 30 1 CHEF Cc1c(Nc2cc(C3CC3)[nH]n2)ccc(C#N)c1Cl 230565800 KBFPABLPWDXNBH-UHFFFAOYSA-N 272.739 3.864 30 1 CHEF COc1ccc(Cl)cc1C#Cc1nc(C)ccc1C 587910573 IHWDWHYFWKDWMI-UHFFFAOYSA-N 271.747 3.760 30 1 CHEF CCCCCCCOC(=O)C[N+](C)(C)Cc1ccccc1 1772605201 FGGKRYJFDSCSOI-UHFFFAOYSA-N 292.443 3.777 30 1 CHEF O=C1NC2=C(CCCCC/C2=N\O)C12CCCCCC2 17193849 VEGAYTZDWYFZMQ-QGOAFFKASA-N 276.380 3.505 30 1 CHEF Cc1ccc(/C(=N/O)c2ccc(Cl)cc2)c(O)c1 28759853 ZTIMDJDUJXRIJA-JQIJEIRASA-N 261.708 3.581 30 1 CHEF Cc1ccc(Nc2nc3ccc(C#N)cc3s2)nc1 40974517 AIPUPFGKCWICTQ-UHFFFAOYSA-N 266.329 3.615 30 1 CHEF C=CCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1 63539745 VIZWJTHWUUQVGO-UHFFFAOYSA-N 284.750 3.876 30 1 CHEF C(=C\c1ccccc1)\C=N/N=c1/cc[nH]c2ccccc12 64585675 DYCOFFMFJIBMDT-SBNXJGKZSA-N 273.339 3.768 30 1 CHEF CO/N=C(/Cc1ccccc1)c1ccc(Cl)cc1 72937980 ZAPVWQOSNMVAJB-ICFOKQHNSA-N 259.736 3.933 30 1 CHEF C/C=C1\C=CC(=O)[C@@H]2[C@H](Cc3ccc(OC)c(O)c3)CC[C@H]12 96903355 JDNXTTPIGDGDLY-GWLXZYFASA-N 298.382 3.671 30 1 CHEF O=C(/C=C/c1cnc2ccccc2c1)c1cccnc1 141245555 MOGRWJXEUUWXTR-BQYQJAHWSA-N 260.296 3.526 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cncc2c1NCCC2 587911062 GQGCJKLHMGFWMR-UHFFFAOYSA-N 298.773 3.502 30 1 CHEF C=CCn1c2ccccc2c(=O)c2cc(Cl)ccc21 1857558715 RVTQXYJDHFPEMD-UHFFFAOYSA-N 269.731 3.994 30 1 CHEF CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CNc1ccc(O)cc1 2356321001 FRYPDLCTHZRSFU-WMLDXEAASA-N 271.360 3.713 30 1 CHEF CCCC[C@@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1 103173914 ZTRBPIWLPGPGAG-YPMHNXCESA-N 278.783 3.847 30 1 CHEF C=C1CN2[C@@H]3CC[C@@H]2[C@@H]1[C@H](c1ccc(Cl)cc1)C3 101090387 SFVKEKBNXMUWFU-QXSJWSMHSA-N 259.780 3.846 30 1 CHEF O=C1/C(=C/c2ccc(Cl)cc2)Oc2ccc(O)cc21 53298490 WDLVCWUKBMNYQK-AUWJEWJLSA-N 272.687 3.662 30 1 CHEF CSc1c(C#N)c(N)c(C#N)c(C)c1-c1ccccc1F 40565067 NHNZIFKDLJNCEL-UHFFFAOYSA-N 297.358 3.849 30 1 CHEF C=CCCC[C@@H](/C=C/C=C/C#CC#C/C=C/C)OC(C)=O 238753025 AUCQLHVZMCVJAG-WOWVMHJKSA-N 282.383 3.970 30 1 CHEF N#CCCCCC#CC#CC#CCCCCCC#N 1857586181 OTZPKLCQLBLPKM-UHFFFAOYSA-N 250.345 3.555 30 1 CHEF O=C1C(O)=C(Nc2ccccc2Cl)C(=O)c2ccccc21 1857553061 QSUMXMNYTTXIMB-UHFFFAOYSA-N 299.713 3.601 30 1 CHEF O=C(/C=C/c1ccccc1)c1ccc(Cl)cc1O 6568079 ZAHMVLOKJSGFLB-RMKNXTFCSA-N 258.704 3.942 30 1 CHEF C=C1[C@H](OC(C)=O)C[C@H]2[C@H]3CC[C@@H](C)[C@@]12CC3(C)C 26476 UZRAQUNNGNYEHD-TYBJPSJXSA-N 262.393 3.957 30 1 CHEF biogenic C(=C/c1ccccc1)\C=N\N=c1\cc[nH]c2ccccc12 45191723 DYCOFFMFJIBMDT-PDVUDHOGSA-N 273.339 3.768 30 1 CHEF CSc1ccc(/C=C/C(=O)c2ccc(N)cc2O)cc1 96914992 ZFBANWJEBFIXGD-RUDMXATFSA-N 285.368 3.592 30 1 CHEF CC[C@](O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F 653876705 VAVXNTLZPNGTDJ-JTQLQIEISA-N 297.198 3.737 30 1 CHEF C=C(C)CO[C@H]1Cc2c1nc1cccc3c1c2CC3 587212476 AGYVXNFYKGBZMO-HNNXBMFYSA-N 251.329 3.523 30 1 CHEF C#CCC1(c2nc3cc4c(cc3[nH]2)OCCO4)CCCCC1 586879373 PQHARKWMOFGPAK-UHFFFAOYSA-N 296.370 3.559 30 1 CHEF O=C([C@H]1O[C@@H]1c1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2 5540299 QVCRRWLRMOGIHT-BJKRJEDCSA-N 298.382 3.618 30 1 CHEF COc1cc(NC(=O)Nc2cccc(C)c2)ccc1C#N 13534798 JKNKWKUMEYMPCD-UHFFFAOYSA-N 281.315 3.519 30 1 CHEF COc1cc2c(cc1C)C(=O)[C@@H]1C3=C(C(=O)CCC3(C)C)[C@H]21 14612899 MFDIRQZUSKKMNW-HOCLYGCPSA-N 296.366 3.599 30 1 CHEF CC=CC(=O)c1c(OC)cc(OC)c2c1OC(C)(C)C=C2 2356751054 QUWFUHSAEJFCHM-UHFFFAOYSA-N 288.343 3.647 30 1 CHEF C/C=C\C=C\C#C/C=C\C=C/CCCCOC(C)=O 238789308 VKYKSKXCKNSITK-HCDTZKMESA-N 258.361 3.968 30 1 CHEF C/N=C(/S)N=Nc1c(O)[nH]c2ccc(C(C)C)cc12 299812972 FVZDKZPYMGSNBC-UHFFFAOYSA-N 276.365 3.996 30 1 CHEF Cc1[nH]c2c(C(=O)O)cccc2c1[C@H]1[C@@H](CC#N)C1(C)C 587638057 KCPWXLVAEULLRD-TZMCWYRMSA-N 282.343 3.828 30 1 CHEF CCCc1c(O)ccc2c1O[C@H](c1ccc(C#N)o1)CC2=O 587470616 UQPJVAHRAIBVAD-INIZCTEOSA-N 297.310 3.516 30 1 CHEF C#Cc1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916262 HNIKAPLGXTUGIB-UHFFFAOYSA-N 284.717 3.869 30 1 CHEF Cc1cc2[nH]c(CSc3ccccc3C#N)nc2c(C)n1 586965266 VEUJLEWGUBDTFR-UHFFFAOYSA-N 294.383 3.739 30 1 CHEF CC1=C2C3=C(C)C(=O)C(C)(C)N=C3C[C@@]2(C)CC(C)(C)N1 1857636350 CLFDYOZXOZHQAY-SFHVURJKSA-N 286.419 3.561 30 1 CHEF CC(C)c1c(OC#CC2CC2)c2cc(F)ccc2[nH]c1=O 27029 YVJFHKQYMKKIHK-UHFFFAOYSA-N 285.318 3.540 30 1 CHEF in-vivo COc1c(C/C=C(\C)CCC(=O)O)cc(C#N)c(C)c1C 13759758 ZZXBJONKBKEGFV-VZUCSPMQSA-N 287.359 3.537 30 1 CHEF CC(=O)Nc1ccccc1C(=O)/C=C/c1ccccc1 13827275 RDLIHFQTDPOVKP-VAWYXSNFSA-N 265.312 3.541 30 1 CHEF CCCCCCCCCCCn1cc2c(N)ncnc2n1 34633671 LCDIEXQFDCIFMP-UHFFFAOYSA-N 289.427 3.939 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3cc4cn[nH]c4cc3[nH]2)c1 587188842 WFODVUCCTGNCQH-SNVBAGLBSA-N 287.326 3.733 30 1 CHEF COc1ccc(OC)c(C=C2CCc3ccccc3C2=O)c1 1857624245 SUTYWHROSNPLDQ-UHFFFAOYSA-N 294.350 3.916 30 1 CHEF Cc1noc(N=Cc2c(O)ccc3ccccc23)c1C 2356507172 XPIQGJTVKSJNDO-UHFFFAOYSA-N 266.300 3.901 30 1 CHEF CC[C@@H]1OC(=O)CCCCC=CCC=C[C@@H]2[C@@H]1C[C@H]1O[C@@H]12 2356444744 GZNRNQVZDUCYFB-QYXWGXCQSA-N 290.403 3.788 30 1 CHEF N#Cc1cccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)c1 103220884 LCONRNQYWHVINT-WQRHYEAKSA-N 287.318 3.625 30 1 CHEF CC1(C)C[C@@H]2C[C@](C)(CN2/C=C2/CCCCC2=O)C1 100593316 SXBNAILUCUXUFL-AMHCJQIMSA-N 261.409 3.914 30 1 CHEF C=CCC=CCC=CC=C[C@H](O)CCCCC(=O)OC 2356808240 YOYZEMUCDJWIND-INIZCTEOSA-N 278.392 3.716 30 1 CHEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@H]1CCC#N)O2 587387820 XETWSHCEFFUXKS-UGSOOPFHSA-N 298.386 3.775 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(CCCN)cc1 587905755 HICQACZZBIVFFG-UHFFFAOYSA-N 299.801 3.640 30 1 CHEF C[C@]12C[C@H]3CC[C@@H]4C[C@@H](O)CC[C@@H]4[C@@H]3C[C@@H]1CC[C@@]21CO1 1772590707 SNQUVMKPORCQAB-LWIWOBKBSA-N 290.447 3.769 30 1 CHEF O=C(/C(=C(\O)c1ccccc1)c1ncc[nH]1)c1ccccc1 13636130 KYAHOMWHQIFPLR-FOCLMDBBSA-N 290.322 3.719 30 1 CHEF CC(C)=NCCN[C@@H](c1ccccc1)[C@@H](O)c1ccccc1 169344987 FNWMEASGITXBEN-OALUTQOASA-N 296.414 3.532 30 1 CHEF CSc1nsc(C/C=N/c2ccc(F)cc2)c1C#N 1390902 WJMOSRXFIFJMFS-FRKPEAEDSA-N 291.376 3.821 30 1 CHEF CCO/N=C(/CC)c1ccc(Br)s1 5734021 BUNIMHCQAOEESB-XFFZJAGNSA-N 262.172 3.661 30 1 CHEF Cc1ccc(-c2csc(N/N=C/c3ccccn3)n2)cc1 11991815 QMOIQIMDXMAPRU-VCHYOVAHSA-N 294.383 3.960 30 1 CHEF CCCCCCc1ccc(C(=O)/C=C\C(=O)O)cc1 28863132 HKEVTQICMJNUNY-QXMHVHEDSA-N 260.333 3.633 30 1 CHEF in-vivo N#Cc1cnc([C@@H](O)CCCCCCc2ccccc2)o1 36079966 FLLORELCCIAQPG-INIZCTEOSA-N 284.359 3.773 30 1 CHEF CCCCCCCCC(=O)NCCCC[C@@H]1CCC(=O)O1 42802667 FWJJUSVRGVMJSS-OAHLLOKOSA-N 297.439 3.729 30 1 CHEF CCc1n[nH]c(CC)c1Oc1cc(Cl)cc(C#N)c1 45258421 SDECLXAHXDUCCV-UHFFFAOYSA-N 275.739 3.852 30 1 CHEF Cn1c(=O)c2sc3ccccc3c2c2cc(C#N)ccc21 84688388 BROYUIJWDGMOJY-UHFFFAOYSA-N 290.347 3.778 30 1 CHEF C=C[C@@H](O)/C=C\C#CC[C@H]1O[C@@H]1CCCCCCC 85800776 AOXSLJSDFVRCQA-QAOWERKWSA-N 262.393 3.611 30 1 CHEF in-man C=CCOc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 100797275 IYHHLLSUHOSSMN-YZGWKJHDSA-N 297.442 3.940 30 1 CHEF CC1=C(O)[C@](C)(Cc2cc(C)ccc2C)SC1=O 101074615 GFCVIBOXCYHNSK-HNNXBMFYSA-N 262.374 3.710 30 1 CHEF O=C(/C=C/C=C/c1ccccc1O)/C=C/c1ccccc1O 169348547 UMTOKQNKDSBOEV-GSUJMQOHSA-N 292.334 3.950 30 1 CHEF CSc1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587189483 CMXCVWVKJOFKHP-UHFFFAOYSA-N 297.383 3.836 30 1 CHEF CCCOc1cccc(Cc2nc3ccc(C#N)cc3[nH]2)c1 587779081 UUGWTNWUHVYWQN-UHFFFAOYSA-N 291.354 3.814 30 1 CHEF C=CC[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811458 GGCFDGBYSJZNCR-XPTSAGLGSA-N 298.199 3.914 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(F)cccc1C#N 587914733 CFEGJNPWQOLBOZ-UHFFFAOYSA-N 285.705 3.759 30 1 CHEF CC1=CC(=O)C[C@H](C)[C@]12CC[C@H]([C@@]1(C)COC(C)(C)O1)C2 2356378506 MHKGRXHGSXALIB-ZZCKCESHSA-N 292.419 3.870 30 1 CHEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OCCC)[C@@H]12 2356767038 MAJLUSFFALGPAB-GVDBMIGSSA-N 290.403 3.956 30 1 CHEF COc1cc(F)c(C2=CC(=O)CC(C)(C)C2)cc1F 36389287 RUAVNRPSUJPKIS-UHFFFAOYSA-N 266.287 3.746 30 3 CHEF CCCC#CC#CCC/C=C\C=C/C(=O)N(C)CC(C)C 238785619 SATTXDQQSMAXRK-RFIZXXDFSA-N 285.431 3.800 30 1 CHEF C[C@@]12C=C[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O 253694251 AZYYCHFCXKSJMA-VEAXJEOVSA-N 286.415 3.655 30 1 CHEF CCCc1c(O)ccc2c1O[C@H](CC(C)(C)C#N)CC2=O 587470885 WQQTXZMRMCGDDW-NSHDSACASA-N 287.359 3.618 30 1 CHEF CC(C)S/C(N)=N/c1ccc(C(F)(F)F)cc1 13762697 SRSPCPSTPDKLBO-UHFFFAOYSA-N 262.300 3.793 30 1 CHEF CC1=C2C[C@H]3CC[C@@H](CCCCO)[C@@]2(CC1=O)C3(C)C 2356363361 IMRRTMCIGNGCAG-HBUWYVDXSA-N 276.420 3.881 30 1 CHEF C=CCOc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)NCC3 29402273 KXMGMGIULOOKLL-WDSOQIARSA-N 283.415 3.597 30 1 CHEF Fc1ccc2c(c1)/C(=N\Nc1ccccn1)CCS2 33468279 TVBVWQBKHMVVAE-ATVHPVEESA-N 273.336 3.533 30 1 CHEF CCCCCCCCC[C@H](O)C#CC#C[C@@H](O)CCC 473130304 KMPJMYYPIOSRBG-ROUUACIJSA-N 278.436 3.656 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3ccc(F)cc3[nH]2)c1 587188343 QHIWCIPWTLXZSG-SNVBAGLBSA-N 265.291 3.996 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C)ccnc1F 587917823 SEBIGJFSESBGFC-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF CCc1cccc(N/C(=N/O)c2ccc(OC)cc2)c1 72184187 XKHXYDAQZUWWOG-UHFFFAOYSA-N 270.332 3.506 30 1 CHEF CCOC(=O)[C@@H](C#N)c1[nH]c2c(C)cc(Cl)cc2c1C 587624319 GREAVBQZOXIOMH-LBPRGKRZSA-N 290.750 3.608 30 1 CHEF Cn1c2nc3ccc(C#N)cc3c-2cc2ccccc21 13475325 QDRHDENERCXZPS-UHFFFAOYSA-N 257.296 3.703 30 1 CHEF O=C(NO)c1ccc(/C=C/c2cccc(Cl)c2Cl)o1 40834667 ARBOFPOZABCYOJ-SNAWJCMRSA-N 298.125 3.876 30 1 CHEF CCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1 49051665 YVOORFIEOOKETM-UHFFFAOYSA-N 291.276 3.987 30 1 CHEF CC1=C(O)[C@@](C)(Cc2ccc(Cl)cc2)SC1=O 101074593 GUDJJBDXCKAYMW-CYBMUJFWSA-N 268.765 3.747 30 1 CHEF C/N=C(S)\N=N/c1c(O)[nH]c2ccc(C(C)C)cc12 102476535 FVZDKZPYMGSNBC-MSUUIHNZSA-N 276.365 3.996 30 1 CHEF O=C(/C=C/c1ccncc1)c1cc2ccccc2cc1O 473247773 HYYAUSLRUJJVNN-AATRIKPKSA-N 275.307 3.837 30 1 CHEF C#Cc1cccc(-c2nc3cccc(Br)c3[nH]2)c1 586881775 YFHHJCVOYDKVQM-UHFFFAOYSA-N 297.155 3.974 30 1 CHEF C#CCOc1ccc(-c2nc3c(C)cc(C)cc3[nH]2)cc1 587563392 GWPPVVFEUTUINS-UHFFFAOYSA-N 276.339 3.859 30 1 CHEF CCc1cc(C#Cc2cc(Cl)ccc2OC)ccn1 587905433 UMXFPNZERQUIDF-UHFFFAOYSA-N 271.747 3.706 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(N)c(F)c(F)c1 587915930 WJVVYPNOTQTKGO-UHFFFAOYSA-N 293.700 3.609 30 1 CHEF N#Cc1cc(C(=O)C2CC2)n2ccc3ccccc3c12 53242626 JJXGRKDQONXTJR-UHFFFAOYSA-N 260.296 3.557 30 1 CHEF CO[C@]1(C)CC[C@@H](C(C)C)[C@@H]2C=C(C)C(=O)C[C@H]21 34519984 BTNRRZLQYKOIDQ-TTZDDIAXSA-N 250.382 3.609 30 1 CHEF CC(C)C[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)O 653702433 PGGMNQZKEFSFLG-NFIWONJVSA-N 279.767 3.923 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(OCC#N)cc1 587907684 OFKLMEADXTZPCY-UHFFFAOYSA-N 297.741 3.651 30 1 CHEF CCC1=C2CC[C@@]3(C)[C@H](OC(C)=O)CC[C@@H]3[C@@H]2CCC1=O 11680678 JDLUQDYTLSPFGS-JOCBIADPSA-N 290.403 3.814 30 1 CHEF N#Cc1cc2ccccc2nc1SCc1ccccn1 1330985 ZSDAMVTUFIDYFC-UHFFFAOYSA-N 277.352 3.794 30 3 CHEF CC(C)=CCC/C(C)=C\C(=O)c1cc(C(=O)O)ccc1O 100371616 MPPGIWBJWPIEDY-XFXZXTDPSA-N 288.343 3.966 30 1 CHEF biogenic,in-vitro O=C(C1CCC1)N(O)c1ccc2c(c1)Cc1ccccc1-2 27982599 DRUKVTKLIDNMCI-UHFFFAOYSA-N 279.339 3.780 30 1 CHEF CCOC(=O)c1cccc(C2=CC(=O)CC(C)(C)C2)c1 36389293 BBEWYQFSZQEXCH-UHFFFAOYSA-N 272.344 3.636 30 3 CHEF CCCC1=C2c3ccc4n[nH]nc4c3C[C@@]2(CC)CCC1=O 34633846 DMYUGYBCRGPBJT-GOSISDBHSA-N 295.386 3.827 30 1 CHEF CCCCCCCCC/C=C\C#C/C=C\OC[C@@H](O)CO 140307770 DLSPCSIOTSYWBY-FAHJRLEDSA-N 294.435 3.570 30 1 CHEF Cc1ccc2c(c1)N(C1=CCCC1=O)CC(C)(C)S2 96906086 KJQHNJNDDNHVTO-UHFFFAOYSA-N 273.401 3.933 30 1 CHEF C=C[C@]1(CO)C=C2[C@@H](O)C[C@H]3C(=C)CCC[C@]3(C)[C@H]2CC1 238759216 IUZINAVFFVNRAB-LTFXXXRZSA-N 288.431 3.615 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2nn(C)cc2c1 587907322 IXGCUEBXDCBARU-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF Cc1ccc(NC(=O)Nc2ccc3c(C#N)c[nH]c3c2)cc1 3595531 NYLVLOBQOCWIPM-UHFFFAOYSA-N 290.326 3.992 30 1 CHEF CC[C@H](C)c1c(OC#CC2CC2)c2cc(F)ccc2[nH]c1=O 28460727 GUBPQMYYDCKRMP-NSHDSACASA-N 299.345 3.930 30 1 CHEF Cc1ccc(/C(N)=N/O)c(Oc2ccccc2C(C)(C)C)n1 72186273 HKUDQLOLJYOUSI-UHFFFAOYSA-N 299.374 3.574 30 1 CHEF O=C(CC/C=C/c1ccccc1)C1=C(O)CCCC1=O 169349649 YRVZWDMWLRTUJA-RUDMXATFSA-N 270.328 3.614 30 1 CHEF N#Cc1c(-c2cccc(F)c2)[nH]c2cc([N+](=O)[O-])ccc12 587646256 YLXBDKWTWPQWJB-UHFFFAOYSA-N 281.246 3.754 30 1 CHEF N#Cc1cccc(-c2cncnc2NCc2cccs2)c1 4265488 COWISLSFIMVIIM-UHFFFAOYSA-N 292.367 3.689 30 1 CHEF C=C1OC(=O)/C(=C(\O)CCCCCCCCC)C1=O 101235583 QYTRMFILTMNQMQ-SEYXRHQNSA-N 266.337 3.579 30 1 CHEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCCC1 2356817266 DJDKQZNQUQLNPX-YESZJQIVSA-N 288.435 3.767 30 1 CHEF CCCCCCCCCCCCCC(=O)C(N)=O 43307902 MNYDQTOLXKEGLO-UHFFFAOYSA-N 255.402 3.742 30 1 CHEF C[C@@H](CCC#N)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587508376 VCKVWGBVJGPTQV-YVEFUNNKSA-N 283.371 3.839 30 1 CHEF O=C1C=C(c2cccc3c2oc2ccccc23)C(=O)C=C1O 103246370 QAJQHGVDNVFZSI-UHFFFAOYSA-N 290.274 3.563 30 1 CHEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C=C[C@]2(C)[C@@H](O)CC[C@H]12 253694254 AZYYCHFCXKSJMA-VWQYPGANSA-N 286.415 3.655 30 1 CHEF N#Cc1ccc2c(C(=O)c3cccc(F)c3)coc2c1 587278972 YBCDGFZBDKKTJB-UHFFFAOYSA-N 265.243 3.675 30 1 CHEF COC1=CC(=O)c2c(c(C)c3c(C)coc3c2OC)[C@H]1C 13299972 NTROFLHMOIDVIQ-VIFPVBQESA-N 286.327 3.888 30 1 CHEF C=CCCCCCCCCC/C=C1/C(=O)O[C@H](C)[C@H]1O 15146359 FSPZHOXMDJHCKY-ILELCVFRSA-N 280.408 3.916 30 1 CHEF CCc1ccc(/C(=N/O)c2ccc(Cl)cc2)c(O)c1 28759851 BKENTPGKPXZZFY-BMRADRMJSA-N 275.735 3.835 30 1 CHEF C=CCc1cccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c12 586903238 OQXRAXFIWCIAKX-NVXWUHKLSA-N 290.366 3.860 30 1 CHEF CCc1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1 587158017 GQYDPOIYJPYDMW-UHFFFAOYSA-N 265.291 3.803 30 1 CHEF C=CCc1cccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12 587967350 NQPYWKIUUPOPKJ-IACUBPJLSA-N 250.345 3.971 30 1 CHEF CC(=O)[C@@H]1[C@H]2[C@@H](C=C(C)[C@@H]1[C@@]1(C)O[C@@H]1C)CCC[C@H]2C 2356625903 FFYQDBBQFAYIDR-BQWDKAHXSA-N 276.420 3.998 30 1 CHEF CCCCCCCCc1c(C)[nH]c(C)c(C#N)c1=O 14254283 DQOHCGOAPUGGIZ-UHFFFAOYSA-N 260.381 3.766 30 1 CHEF CC(C)n1c(=O)[nH]c2ccc(-c3ccc(F)c(C#N)c3)cc21 28461462 DMHJPSIWDIVDFI-UHFFFAOYSA-N 295.317 3.588 30 1 CHEF C=C(C)[C@H]1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1 33980279 RVXVIKRNUXPSPD-IPYPFGDCSA-N 284.407 3.775 30 1 CHEF CCN1CCCC[C@H]1CCc1c[nH]c2ccc(C#N)cc12 45339811 MISZWHWZAMJUTR-INIZCTEOSA-N 281.403 3.847 30 1 CHEF CC1=C(O)[C@@](C)(/C=C2/C=CCCCC2)SC1=O 53174575 VHENPJMLMITJLO-RBJHHQRMSA-N 250.363 3.907 30 1 CHEF O/N=C(\NC1CCCCC1)c1ccccc1Br 72180121 JJYDJPNJAYTREV-UHFFFAOYSA-N 297.196 3.507 30 1 CHEF CC[N+](C)(CC)CC/N=C1\C[C@H]2CC[C@]1(C)C2(C)C 96940430 CWNGTFAYGMXHFZ-UMTFQYRWSA-N 265.465 3.760 30 1 CHEF Cc1ccccc1/N=C(\N)N[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100653431 XNPIPCPSLVREEH-YEWWUXTCSA-N 285.435 3.746 30 1 CHEF CCO/N=C1\CCCCCCCCCCC(=O)NCC1 103209176 LNIXTYHVBXBSKM-OBGWFSINSA-N 282.428 3.800 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnn(C(C)(C)C)c1 587909384 QGMOQJCZAGJDIW-UHFFFAOYSA-N 288.778 3.700 30 1 CHEF Cc1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@]13O[C@@H]3C2=O 2356421729 RYPYYHNKJXACLY-NJAFHUGGSA-N 286.371 3.502 30 1 CHEF CCN(CC)CCC[C@]1(C)OC=C(c2ccccc2)C1=O 26289950 ILMOIGMXUROPNB-SFHVURJKSA-N 287.403 3.508 30 1 CHEF COc1ccc(C(/C=C/c2ccccc2)=N/O)cc1 33847833 BOYBMWBBOASQML-IQMJLNOESA-N 253.301 3.587 30 1 CHEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@@H]1C[C@@H]1C)CC2=O 587467171 DMOCIEMTHNUATR-FVMIAERFSA-N 299.370 3.618 30 1 CHEF Cc1ccn2c(CC#N)c(C)nc2c1OCc1ccccc1 13760953 PXCBXNJKWMCRNB-UHFFFAOYSA-N 291.354 3.596 30 1 CHEF Cc1ccc(-c2nc(/C=N/c3ccc(O)cc3)c(O)o2)cc1 6300994 ORCVKYMYEWELEN-VCHYOVAHSA-N 294.310 3.812 30 1 CHEF C=CCN1CCc2ccsc2[C@H]1c1ccccc1 28245240 UBDQPOLNVONQDR-OAHLLOKOSA-N 255.386 3.882 30 1 CHEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccccc2O)cc1 71317627 USJRFGVUIOYRKP-UTLPMFLDSA-N 293.366 3.754 30 1 CHEF CCCCCCCCCCCCn1cc(CC(=O)O)nn1 84668554 CNYNRMMBUFHPIA-UHFFFAOYSA-N 295.427 3.826 30 1 CHEF CC(C)=CN1Cc2c(C#N)ccc3[nH]c(=S)n(c23)C[C@@H]1C 101704889 AKWCEBKOJSOHOC-NSHDSACASA-N 298.415 3.698 30 1 CHEF CC[C@H](C)[C@@H]1c2c(-c3ccccc3)n[nH]c2OC(=N)[C@@H]1C#N 169689887 LOLDPVOFIMUNFU-UHTWSYAYSA-N 294.358 3.716 30 1 CHEF Cc1cccc2[nH]c(-c3ccc(F)cc3C#N)nc12 587158138 KMBCIGHCXHDXQI-UHFFFAOYSA-N 251.264 3.549 30 1 CHEF N#Cc1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1 587160902 ICQSVSTXDUPQBA-KBPBESRZSA-N 277.302 3.845 30 1 CHEF C=C1CCCC(C)(C)[C@@H]1CC(=O)C(=O)c1ccoc1 2356674990 BPBSPKNTUBGOAG-CYBMUJFWSA-N 260.333 3.804 30 1 CHEF CCC1=C2CC[C@]3(CC)[C@H](O)CC[C@@H]3[C@@H]2CCC1=O 29476851 ZBYLVISPPYNXGG-SRABZTEZSA-N 262.393 3.633 30 1 CHEF C[C@@H]1C=CC(=O)[C@]2(C)CC[C@@H]3[C@@H]4[C@H](CO)CC[C@]4(C)C[C@]132 2356786494 ATTVWBDLSYXBEO-OBQBCKFOSA-N 288.431 3.593 30 1 CHEF CC(=O)ON=C(c1ccc2cccccc1-2)C(F)(F)F 2356836120 KXKIMWFCXLCHQC-UHFFFAOYSA-N 281.233 3.621 30 1 CHEF Fc1ccc2[nH]ccc(=NN=C/C=C\c3ccccc3)c2c1 299807395 CHAWNDCQNVLMIL-JSLPNJDYSA-N 291.329 3.907 30 1 CHEF CN(C)c1ccc(/C=C/C=C/C(=O)c2ccco2)cc1 653797843 NRBUKJNQYMJQMF-XOKGJFMYSA-N 267.328 3.798 30 1 CHEF N#Cc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2cc(F)ccc12 587636072 PTRJDCVHEAXAPT-UHFFFAOYSA-N 281.246 3.754 30 1 CHEF Cc1ccc(-c2nc3cc(F)cc(F)c3[nH]2)cc1C#N 587189156 ZDVOKFAZIIKDMN-UHFFFAOYSA-N 269.254 3.688 30 1 CHEF C#Cc1cccc([C@H]2NCCc3c(OC)ccc(Cl)c32)c1 963270173 NSKUBJMBTCRCAC-GOSISDBHSA-N 297.785 3.565 30 1 CHEF O[C@@]12CC/C(=N/OCc3ccccc3)C[C@H]1c1ccccc12 5847666 UGPULUQOSJVXPK-KAWDUZDYSA-N 293.366 3.728 30 1 CHEF CCCCCCCC=CC[C@@H](O)[C@H]1CCCC(=O)O1 2356427251 UCVZBUBBCKGYSY-HUUCEWRRSA-N 268.397 3.750 30 1 CHEF CCCCCC=CC(=O)CCc1cc(O)c(O)c(OC)c1 2356738397 MNESHPMIORAKQE-UHFFFAOYSA-N 292.375 3.745 30 1 CHEF CO[C@@H]1CCCc2nc(C#Cc3ccccc3)ccc21 28968041 URYKVGDLNWXYAE-GOSISDBHSA-N 263.340 3.505 30 1 CHEF Cc1cc(=NN=Cc2cccc(F)c2)c2cccc(C)c2[nH]1 299807378 BNYUFMUCSQJBKB-UHFFFAOYSA-N 293.345 3.859 30 1 CHEF C=CCOc1cc(Cl)c(Cl)cc1[C@@H]1C[C@H]1CN 653709076 XBBMERNHJCGAJW-DTWKUNHWSA-N 272.175 3.620 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)cc1C#N 587899787 DPLSGTXQHVXHFV-UHFFFAOYSA-N 281.742 3.929 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cnc1F 587917555 LPYSJNCWSJWUHJ-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF C=CCOCC/C=C1/c2ccccc2[C@@H](OC)[C@H]1C 7992385 XNZDUOBXSCICTB-FTCGGANRSA-N 258.361 4.000 30 1 CHEF COc1ccc2nc(-c3ccc(C#N)cc3)sc2c1 13831169 ZIKYQHVPEWMFIU-UHFFFAOYSA-N 266.325 3.844 30 1 CHEF COc1ccc2c(c1)/C(=C\c1ccccc1)C(=O)CC2 95573086 DTWIIGXMMZVFLY-GZTJUZNOSA-N 264.324 3.751 30 1 CHEF CC(C)C[C@@H]1c2c(-c3ccccc3)n[nH]c2OC(=N)[C@@H]1C#N 169689714 WNJBRHVTEQKRRI-QWHCGFSZSA-N 294.358 3.716 30 1 CHEF N#Cc1cccc2nc(/C=C/c3ccc(F)cc3F)[nH]c12 587151187 QPQOAHZDYYUXET-FNORWQNLSA-N 281.265 3.883 30 1 CHEF COc1ccc(/C=C/C(=O)c2ccccc2F)c(OC)c1 7741060 BVUYIBUTZSECBJ-CSKARUKUSA-N 286.302 3.739 30 1 CHEF CCCCCCCCCCC[C@]1(C(=O)OC)CO1 36338591 TZJZOMYEIAJMOC-OAHLLOKOSA-N 256.386 3.849 30 1 CHEF COc1ccc(/C=C2\CC[C@@H](CN3CCCCC3)C2=O)cc1 36462020 VZFLAOZKIGFTCH-MAUBAPBLSA-N 299.414 3.544 30 1 CHEF CCCCCCCCc1ccc(NC[C@H](N)CCO)cc1 49694705 KJDNPUMTTRUFGN-QGZVFWFLSA-N 292.467 3.711 30 1 CHEF C[C@]12CCC(=O)C=C1CCc1c2nc2cccc3c2c1CC3 587215716 SNVZSFUDCSUZRJ-FQEVSTJZSA-N 289.378 3.827 30 1 CHEF CC(C)CCC1=C(Cl)C(=O)c2ccccc2C1=O 27709184 KIJPGFXPZDJIAY-UHFFFAOYSA-N 262.736 3.995 30 1 CHEF C[C@]12CCC(=O)C=C1CCC[C@@H]2[C@@H](O)c1cccc(O)c1 28370893 IWNAILMVWAZHKP-SQNIBIBYSA-N 286.371 3.521 30 1 CHEF CC(=O)Nc1cccc(NC/C=C/C#CC(C)(C)C)c1 29245589 MCLSZLNYWHANEP-FNORWQNLSA-N 270.376 3.663 30 1 CHEF CCCCCCCCCCCCNC[C@@H](N)CCCN 43335165 JMXMGHOAUTYHNZ-KRWDZBQOSA-N 285.520 3.563 30 1 CHEF C=CC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600628 BMUMEMDIFJIERE-QAPCUYQASA-N 296.322 3.689 30 1 CHEF C=C1C(=O)Oc2ccc(Cl)cc2[C@H]1[C@@H]1CCCCC1=O 1772607925 SGYXFSJCOVSMLC-IAQYHMDHSA-N 290.746 3.658 30 1 CHEF C=CCCCCCCCCCC[C@H](O)C[C@@H](O)CCO 2356585877 FIPYGUDYNIEMKC-IRXDYDNUSA-N 286.456 3.568 30 1 CHEF CN(C/C=C\C#CC(C)(C)C)c1cccc2c1CCC(=O)N2 29237704 VSNGZUTZRHENIM-ALCCZGGFSA-N 296.414 3.613 30 1 CHEF C=CCc1c(OC)c(CC=C(C)C)cc2c1OCO2 238757693 PZBONGMRTAIVRZ-UHFFFAOYSA-N 260.333 3.661 30 1 CHEF Clc1cc2nc(C#Cc3ccccc3)[nH]c2c(Cl)n1 587952877 BMCLZSWZYLMSRS-UHFFFAOYSA-N 288.137 3.665 30 1 CHEF Cc1ccc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2n1 587187091 CVSJKFNKTPCHJK-SNVBAGLBSA-N 262.316 3.560 30 1 CHEF Cc1ccc(-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc1C#N 587188069 NMYSSHOKJSMVRM-UHFFFAOYSA-N 292.298 3.627 30 1 CHEF COc1cc2nc(-c3ccc(C)c(C#N)c3)[nH]c2cc1F 587188089 NZIKLHBCCFXEOJ-UHFFFAOYSA-N 281.290 3.558 30 1 CHEF CC[C@@H](C1=C(O)O[C@H]2CCC[C@@H]2C1=O)c1ccccc1 6424540 NJHLJPYFVBVEMA-RDBSUJKOSA-N 272.344 3.718 30 1 CHEF CN1CCCC[C@@]1(C)CCc1c[nH]c2ccc(C#N)cc12 45374172 ODTMVRFUHYNXGM-SFHVURJKSA-N 281.403 3.847 30 1 CHEF O=C(/C=C(\O)c1ccccc1)c1ccc2occc2c1O 100476290 YPJZJGBDQVKWTH-UVTDQMKNSA-N 280.279 3.920 30 1 CHEF C[C@@]1(/C=C2/C=CCCCCC2)SC(=O)C=C1O 101696066 FJIIRCPFXKGJOU-AHNAQWFDSA-N 250.363 3.907 30 1 CHEF C#Cc1cccc(-c2nc3cc(OC)c(C)cc3[nH]2)c1 586881584 YHYNGIIJGJXAAE-UHFFFAOYSA-N 262.312 3.528 30 1 CHEF N#Cc1cc(F)ccc1-c1nc2cc(Cl)ccc2[nH]1 587157166 HYQNRBKZGLAICU-UHFFFAOYSA-N 271.682 3.894 30 1 CHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cncc(Cl)c2[nH]1 587191063 NEUVVCQBUKDKSI-VIFPVBQESA-N 298.733 3.623 30 1 CHEF C[C@H](Oc1ccccc1)C(=O)c1coc2cc(C#N)ccc12 587278149 DMQNBQFOIABXSC-LBPRGKRZSA-N 291.306 3.955 30 1 CHEF CC[C@H](C)n1ccc(C#Cc2cc(Cl)ccc2OC)n1 587913615 YXZTVDZCSQMKIH-LBPRGKRZSA-N 288.778 3.916 30 1 CHEF O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccccc1F 7900439 JCMNPDFIKCCRLU-JXMROGBWSA-N 292.313 3.908 30 1 CHEF CC(=O)O[C@H]1C=C(C)CCC=C(C)C(=O)C=CC1(C)C 2356330196 PNYOTSOYIMUAOC-INIZCTEOSA-N 276.376 3.756 30 1 CHEF CC(=O)N(O)c1ccc2c(c1)Cc1cc(Cl)ccc1-2 26483313 LJRPDUAOLAMRDN-UHFFFAOYSA-N 273.719 3.653 30 1 CHEF CCCCCCCc1cn(Cc2ccc(C#N)cc2)nn1 72181683 MXCZTAGXFIUMPM-UHFFFAOYSA-N 282.391 3.711 30 1 CHEF C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43C)[C@H]1CC[C@@H]2O 261167938 SHXCMOUXXLQOEC-XZHCTYTHSA-N 286.415 3.655 30 1 CHEF CN(C)c1ccc(C#Cc2c(F)cccc2Cl)cc1 299834744 CERJXOSVYIDGRA-UHFFFAOYSA-N 273.738 3.945 30 1 CHEF C#CCOc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1 587563816 LCOKGIZTLJHZTM-UHFFFAOYSA-N 276.339 3.859 30 1 CHEF C=CCC(C)(C)c1nc2cc(C(F)(F)F)ncc2[nH]1 587954533 YZDWGFQZRAUAIO-UHFFFAOYSA-N 269.270 3.830 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(CN(C)C)c1 587904482 NMXCCZDCKPYUOJ-UHFFFAOYSA-N 299.801 3.810 30 1 CHEF CC(=O)N(O)[C@H](C)c1ccc(Oc2ccccc2)cc1 26145187 IFSGMKGPYFEFLF-GFCCVEGCSA-N 271.316 3.778 30 1 CHEF C=CC[n+]1ccc2c(c1)[nH]c1ccc(Br)cc12 45389557 CUWXQLVLNQZNCQ-UHFFFAOYSA-O 288.168 3.557 30 1 CHEF C[C@]12CC[C@@H]3[C@@H]4CCCCC4=CC(=O)[C@H]3[C@@H]1CCC2=O 58643648 YRRGNZGUKMXMKK-KAISUZLGSA-N 272.388 3.697 30 1 CHEF COc1ccc(/C=C/C(=N\O)c2ccc(OC)cc2)cc1 84596298 KJGJLNNNAVSNHT-IVWIPMLYSA-N 283.327 3.596 30 1 CHEF C#CCN(C)CC(=C)c1ccc(CNc2ccccc2)cc1 299844513 BUSVTJUJOPCJPW-UHFFFAOYSA-N 290.410 3.877 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cncc2[nH]ccc12 587911100 IGCKBBFIISYAFI-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF C=C1[C@H]2C[C@@]3(C[C@H]1OC(C)=O)[C@@H](C)CC[C@H]3C2(C)C 2356340658 UTZBRSREMTWJBB-CTJCFNAESA-N 262.393 3.957 30 1 CHEF C=CCc1ccc(O)c(-c2cc(C=CC(=O)O)ccc2O)c1 2356707367 SUGCCWKDSPUMMB-UHFFFAOYSA-N 296.322 3.591 30 1 CHEF N#Cc1cc(C(=O)c2ccccn2)n2c1ccc1ccccc12 38817938 DWXLLBTXIVYHGC-UHFFFAOYSA-N 297.317 3.590 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(N)cc(F)cc1F 587915521 SWWCTBZSJRSZBE-UHFFFAOYSA-N 293.700 3.609 30 1 CHEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1cccc(C)n1 1857758868 GLYSOLKCFGRMRJ-DGEOCDIKSA-N 295.386 3.853 30 1 CHEF CC1=CC(=O)C[C@H](C)[C@]12CC[C@@H]([C@]1(C)COC(C)(C)O1)C2 2356378503 MHKGRXHGSXALIB-DACLVMHWSA-N 292.419 3.870 30 1 CHEF C=C1C[C@H]2C=C[C@@H](C[C@]3(COC)[C@@H]1CC3(C)C)[C@]1(C)O[C@@H]21 2356596192 BOGXZPIAGAAAND-KQHFAPEESA-N 288.431 3.975 30 1 CHEF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCC#N 100871147 ZBXVPKYRDYUGBD-KYNGSXCRSA-N 298.430 3.610 30 1 CHEF CCCCCCC[C@@H](O)CC=CCCC(=O)OC 2356574377 XTUSUMDEFCSWMN-CQSZACIVSA-N 256.386 3.607 30 1 CHEF O=C1C2=C(O[C@@H](c3ccc(F)cc3)C2)C(=O)c2ccccc21 169326674 RJMIACHPSPLALB-OAHLLOKOSA-N 294.281 3.620 30 1 CHEF CCCN[C@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1 64447417 ZXGZCYVHBIUFRS-KGLIPLIRSA-N 267.376 3.675 30 1 CHEF Clc1ccc(/C(=N\N2CCCCC2)c2cccnc2)cc1 72100962 BUXGHJMQZJDKQH-LVZFUZTISA-N 299.805 3.973 30 1 CHEF C=C(C)C(=O)/C=C\c1ccc(Br)cc1 73057579 GSIOQULARCMYLN-YVMONPNESA-N 251.123 3.608 30 1 CHEF O=C1c2cccc(Cl)c2/C(=N/O)c2cccc(Cl)c21 101805046 LLMVLXZNJBZLLV-GHRIWEEISA-N 292.121 3.764 30 1 CHEF CCO/C(O)=C/C(C)=N/c1cc(C)nn1-c1ccccc1 101962237 BHMGYGVYWSWMGC-MAEUFBSDSA-N 285.347 3.709 30 1 CHEF Oc1[nH]c2ccccc2c1/C=N/Cc1ccc(F)cc1 103531927 BHEHWJYCNHQQBQ-VCHYOVAHSA-N 268.291 3.632 30 1 CHEF CCCCC[C@]1(C)C/C(=N/O)c2ccc(O)cc2O1 13493159 OUGSIQMWBKBKMT-NWCRWOLESA-N 263.337 3.692 30 1 CHEF C/C(=C/C(=O)c1ccc(F)cc1)N(O)Cc1ccccc1 13728838 JPSKTAJUFHZZII-QBFSEMIESA-N 285.318 3.804 30 1 CHEF C[C@@H](CSc1c[nH]c2ccccc12)/N=C1\CCCN1C 26474375 KGOAMGRGYVQMOW-FRTIYWTKSA-N 287.432 3.773 30 1 CHEF COc1ccc2c(c1)C/C(=C\c1cc(C)c(O)c(C)c1)C2=O 27554034 ULUZNPDJXOEWAZ-OVCLIPMQSA-N 294.350 3.840 30 1 CHEF C=CCN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(OC)cc13 29402186 VZKPVLVJFYZKIB-IHPCNDPISA-N 297.442 3.940 30 1 CHEF O=C(/C=C/c1ccc2[nH]ccc2c1)c1ccc(O)cc1 66078345 CHYQDZOCCQIIRD-KRXBUXKQSA-N 263.296 3.770 30 1 CHEF CCCCCCC#CC#C[C@H](O)CCCCCCC(=O)O 85885551 PAJZUMALTGAWTA-KRWDZBQOSA-N 292.419 3.750 30 1 CHEF Oc1oc(-c2ccccc2)nc1/C=N/Cc1ccccc1 101696440 NSSRDMPOTKKYOY-LDADJPATSA-N 278.311 3.666 30 1 CHEF C=C(COC(=O)/C=C/c1ccccc1)c1ccc(C)cc1O 238785386 KJWNWDNLFVZBTE-PKNBQFBNSA-N 294.350 3.970 30 1 CHEF C=C(C(=O)OC)[C@@H](c1ccccc1)[C@H](OC)c1ccccc1 473101613 KCQYPKVJXRHNLI-ZWKOTPCHSA-N 296.366 3.887 30 1 CHEF C#Cc1ccc(OC(=O)OCC[Si](C)(C)C)cc1 473172835 YYYIEEUTUDGAFR-UHFFFAOYSA-N 262.381 3.522 30 1 CHEF C=CCC[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444420 DQAVPJXTCCHESL-CXAGYDPISA-N 272.344 3.558 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)COCC2 587907698 OKDBAPPUEXPZTJ-UHFFFAOYSA-N 298.769 3.821 30 1 CHEF Cc1c/c(=N/N=C/c2ccccc2F)c2cc(F)ccc2[nH]1 45191601 AVVXEVLIAAHHEK-KEBDBYFISA-N 297.308 3.689 30 1 CHEF CCCCCC/C=C\CCCC(=O)C1=C(O)COC1=O 169309520 CWIJOTZGZYIVGH-FPLPWBNLSA-N 280.364 3.621 30 1 CHEF COc1cc(OC)c(/C=C/C(=O)c2ccccc2)c(O)c1C 238747493 GRPOXGOHFFXQSU-MDZDMXLPSA-N 298.338 3.614 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccn2cc(C)nc2c1 587912607 LNAJNVSYSQWPMX-UHFFFAOYSA-N 296.757 3.705 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(N)c1C 587916540 LYUHKBMMVABDDD-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)nc1F 587917628 NLUCGOMGSWCCKO-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF CCOc1ccc(C=Nc2ccc(C=CC(=O)O)cc2)cc1 2356866693 WGWBOCQKPUEQCQ-UHFFFAOYSA-N 295.338 3.934 30 1 CHEF O=C(/C=C/C=C/c1ccccc1)CCc1ccc(O)c(O)c1 32302176 NDNXUPPJUCZTKB-KBXRYBNXSA-N 294.350 3.869 30 1 CHEF in-vitro CC(C)c1ccc(/C=C/C(=O)c2ccc(N)cc2O)cc1 96914999 AGJDJOAPFNWDJE-BJMVGYQFSA-N 281.355 3.994 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C)c1N 587916378 IZCLOVJBFRPJHK-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2[nH]nc(C)c12 587910967 BXDKBFXDNBFRCG-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF N#Cc1ccc2nc(CCCCCCN=[N+]=[N-])[nH]c2c1 587260087 NKTWEXGIIMGJCF-UHFFFAOYSA-N 268.324 3.848 30 1 CHEF C=C[C@]1(CC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815000 XMNJXUOUONDUGJ-LKFCYVNXSA-N 298.199 3.914 30 1 CHEF C=CCN(C)[C@H](C#Cc1ccccc1)Cc1ccccc1 205716561 UIBQNRIGYHWVTJ-HXUWFJFHSA-N 275.395 3.767 30 3 CHEF CCCCCC#C/C=C\C#CCCCCC[C@@H](O)C(=O)O 43207333 MTFVISXDLNSUQC-XZVRFQMRSA-N 290.403 3.526 30 1 CHEF N#Cc1ccc2nc(/C=C\c3ccsc3)[nH]c2c1 587026012 QNMBVYAYUBSONN-RQOWECAXSA-N 251.314 3.666 30 1 CHEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cc(F)ccc12 587636357 XYTYTOHECZCXNK-UHFFFAOYSA-N 281.246 3.754 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2cnoc2c1 587906993 BNOKVBKQNHZYMW-UHFFFAOYSA-N 283.714 3.890 30 1 CHEF Cc1ccc(C(=O)/C=C/c2nc3cc(Cl)cnc3[nH]2)cc1 587965518 AVEGVBMZIZVLSS-VOTSOKGWSA-N 297.745 3.816 30 1 CHEF C=C(C)[C@@H]1C[C@@H](OCC)C(C)=CCCC2=C[C@@H]1OC2=O 1857544557 UPIKCHHIFICJLX-XHSDSOJGSA-N 276.376 3.566 30 1 CHEF C=C1[C@H]2[C@@H]3[C@@H](C(C)C)CC[C@@H](C)[C@]23C[C@H]1OC(C)=O 2356456400 BSGDRMJQSPMYLV-XHKZKUDHSA-N 262.393 3.813 30 1 CHEF N#Cc1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586884088 NRWPPKXWACHIHI-NUXNZHGMSA-N 277.371 3.902 30 1 CHEF C#Cc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587213951 MJGLEAFHPPXMEK-UHFFFAOYSA-N 255.320 3.982 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2ocnc12 587911664 LTARADBOXZFOLY-UHFFFAOYSA-N 283.714 3.890 30 1 CHEF C#CCn1cc(CN2CCCCC2)c2cc(Cl)ccc21 1857772596 LKGGXBUIGWBDKS-UHFFFAOYSA-N 286.806 3.914 30 1 CHEF CN(C)CCN=C1c2ccccc2[C@@H]2C[C@H]2c2ccccc21 27075986 RAJGRULNFOIPKK-OALUTQOASA-N 290.410 3.670 30 1 CHEF C#Cc1cc(-c2nc3c(F)cccc3s2)ccc1N 27526181 NHCFZEYQEYAZCC-UHFFFAOYSA-N 268.316 3.666 30 1 CHEF C=CCOc1ccc2c(c1)[C@]13CCCC[C@H]1[C@@H](C2)NCC3 100797690 KXMGMGIULOOKLL-UHOSZYNNSA-N 283.415 3.597 30 1 CHEF CCCCCCNC1=C(C)C(=O)c2ccccc2C1=O 102159636 UQVYKNOQZTVVAR-UHFFFAOYSA-N 271.360 3.510 30 1 CHEF CN1C[C@H](CC#N)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@@H]21 169713641 JKAHWGPTNVUTNB-HCKVZZMMSA-N 299.805 3.695 30 1 CHEF in-vitro CCCCC/C=C/C(=O)CCc1cc(O)c(O)c(OC)c1 238736350 MNESHPMIORAKQE-BQYQJAHWSA-N 292.375 3.745 30 1 CHEF N#Cc1cc(Cl)c2[nH]c([C@H]3C[C@@H]3C(F)(F)F)nc2c1 587093931 VBJRTRUHRVZXKL-BQBZGAKWSA-N 285.656 3.754 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C)ccc(F)c1O 587914779 HMGSCZKIIYIIJT-UHFFFAOYSA-N 290.721 3.902 30 1 CHEF C[C@@H]1CCN(c2ccccc2)N1[C@H](S)Nc1ccccc1 2356866616 WGNCMRKFQIORKK-RHSMWYFYSA-N 299.443 3.828 30 1 CHEF COc1ccccc1-c1oc2ccccc2c1C#CCCO 36388965 NBKWEEYWSNVPPX-UHFFFAOYSA-N 292.334 3.842 30 3 CHEF N#Cc1cccc(-c2cnnc(-c3ccc(F)cc3F)c2)c1 3939414 ILJURMUTUMKSGV-UHFFFAOYSA-N 293.276 3.960 30 1 CHEF O/N=C(/c1ccccc1-c1ccccc1)N1CCCCC1 72182814 YDKLDMDTAQTSTC-HNENSFHCSA-N 280.371 3.975 30 1 CHEF C#CCNC12C[C@@H]3CC(C)(C[C@H](C1)c1ccccc13)C2 73240819 VMXPTPKYBCXJGA-MYMYQCDVSA-N 265.400 3.813 30 1 CHEF CN1CCC([C@@]2(C)O[C@H]2c2ccc(Cl)cc2)CC1 169328702 UFMURIXRWSIDLO-LSDHHAIUSA-N 265.784 3.512 30 1 CHEF C#CCC1(c2nc3ccnc(Cl)c3[nH]2)CCCCC1 586877716 LNQWNGNCAJOWHI-UHFFFAOYSA-N 273.767 3.837 30 1 CHEF CCCc1c(O)ccc2c1O[C@H](CCC#CC1CC1)CC2=O 587491721 YUJIOIXZCIONCO-CQSZACIVSA-N 298.382 3.872 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(F)ccc(C)c1O 587914915 IVGVVJPRNZWZCV-UHFFFAOYSA-N 290.721 3.902 30 1 CHEF C[C@](O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F 653880692 XDPPZKFNSSUCSJ-VIFPVBQESA-N 284.064 3.635 30 1 CHEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]1C=CC(C)=O 2356636667 QDMHHKINLKEGLI-ZJPYXAASSA-N 276.420 3.903 30 1 CHEF COc1ccc(-c2ccc(O)c(/C(C)=N/O)c2)cc1Cl 299871580 YSILAKRDXSTDJA-RQZCQDPDSA-N 291.734 3.919 30 1 CHEF CCCc1c(O)ccc2c1O[C@@](CC)([C@H](C)C#N)CC2=O 587469748 OXAAJEVHMZSDIW-PIGZYNQJSA-N 287.359 3.618 30 1 CHEF N#C[C@@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587508666 WTAGAETWSZWYQW-UGSOOPFHSA-N 281.355 3.593 30 1 CHEF Cc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)c(C)c1C 1857765085 PIPIXCOLCPBPFZ-UHFFFAOYSA-N 285.387 3.866 30 1 CHEF C=CCc1cc(C(=O)CC)c(O)cc1OCCCCC#N 13650598 QNPKVDFEUSKHBY-UHFFFAOYSA-N 287.359 3.786 30 1 CHEF CC[C@H](C)[C@@H](C[C@@H](S)Cc1ccccc1)C(=O)O 29488321 VDATWKAMPFJTGR-FPMFFAJLSA-N 266.406 3.665 30 1 CHEF N#Cc1ccc(Cn2cncc2-c2ccc(F)cc2)cc1 45356029 KZBKCANQPHILBI-UHFFFAOYSA-N 277.302 3.609 30 1 CHEF in-vivo CCCCCCCCC/C=C/[C@@H](CC(=O)O)C(=O)O 100042607 WNCOESCMLBISHF-NHAQELONSA-N 270.369 3.859 30 1 CHEF CC/C=C/C[C@@H]1C(=O)C=C[C@@H]1CCCCCC(=O)O 100775996 SZVNKXCDJUBPQO-RDJPRVRMSA-N 264.365 3.749 30 1 CHEF endogenous,in-man CCOC(=O)[C@H](C)C1=C[C@]2(C)[C@@H](C)CCC[C@@H]2CC1=O 238788916 FQCJROZBKBSFET-SFDCBXKLSA-N 278.392 3.527 30 1 CHEF C[C@]12CC[C@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1C=CC2=O 61946830 HPZATWUSKPNIHH-GPAPMVRLSA-N 288.431 3.735 30 3 CHEF C=CCCCN(CCC)[C@@H]1CCc2c(O)cccc2C1 28012066 HMKWRTGPMUXBMS-MRXNPFEDSA-N 273.420 3.928 30 1 CHEF CC1=C2c3ccc(O)cc3C[C@]2(C(C)C)CCC1=O 34633774 MBDRSPSBVPDEDE-KRWDZBQOSA-N 256.345 3.727 30 1 CHEF C/C=C\C=C\C#CCC/C=C/C=C/C(=O)NCC(C)C 95912394 BBSFQPJZOWFJSG-SCQJVDGFSA-N 271.404 3.787 30 1 CHEF biogenic,in-vitro Cc1ccc(/C=N/c2ccc3c(C)cc(=O)oc3c2)c(O)c1 299861703 IQSSOVNBZCJXBT-VXLYETTFSA-N 293.322 3.866 30 1 CHEF Cc1cc2nc(-c3ccc(C)c(C#N)c3)[nH]c2cc1F 587187652 IJTBGBRQKIUQAS-UHFFFAOYSA-N 265.291 3.858 30 1 CHEF C#Cc1ccccc1[C@]1(C)NCCc2cc(C)c(F)cc21 962143475 HYODAYTWLFSNSD-IBGZPJMESA-N 279.358 3.525 30 1 CHEF N#CCc1cccc(Cl)c1-c1ccc2nc(O)[nH]c2c1 1857645542 WJCNWFPRVRWFCU-UHFFFAOYSA-N 283.718 3.655 30 1 CHEF C=C1c2[nH]c3ccc(OC)cc3c2CN2CC[C@H]1C(=CC)C2 2356741292 ZYPNUZSUCACZSR-OAHLLOKOSA-N 294.398 3.972 30 1 CHEF C[C@@H]1C=CC(=O)[C@]2(C)CC[C@@H]3[C@@H]4[C@H](CO)CC[C@]4(C)C[C@@]132 2356786493 ATTVWBDLSYXBEO-MVPKFBEVSA-N 288.431 3.593 30 1 CHEF CC1=C(O)[C@@](C)(C/C=C/c2ccccc2)SC1=O 13678494 OWQQXCKJMXANBM-RZIFZGNASA-N 260.358 3.954 30 1 CHEF C#CCC1(c2nc3cccc(F)c3[nH]2)CCCCC1 586877817 QXRSPVIWYBVAHM-UHFFFAOYSA-N 256.324 3.927 30 1 CHEF CCCCCCCCCc1ccc2c(O)nc(O)nc2n1 587560365 ATFOYZWLVIYDSH-UHFFFAOYSA-N 289.379 3.729 30 1 CHEF Cc1nn(C)cc1-c1[nH]c2c(C)cc(Cl)cc2c1C#N 587626404 GKZUMIWNDJMOGQ-UHFFFAOYSA-N 284.750 3.710 30 1 CHEF N#Cc1c(-c2cc(F)ccc2F)[nH]c2cccc([N+](=O)[O-])c12 587645922 FGOFCZFKRKGICE-UHFFFAOYSA-N 299.236 3.893 30 1 CHEF CC(=O)C1=C(N=[N+]=[N-])c2cccc3cccc(c23)C1=O 3957904 WDWGEVPLXLELIW-UHFFFAOYSA-N 263.256 3.647 30 1 CHEF CCSc1nc(Cl)c(C#N)c(-c2cccc(F)c2)n1 27769599 GFVHGPPEXJCSAN-UHFFFAOYSA-N 293.754 3.920 30 1 CHEF Cc1cc(C#N)sc1-c1ccc2[nH]c(=O)n(C(C)C)c2c1 28466742 GEBLNDHVMSYOKF-UHFFFAOYSA-N 297.383 3.819 30 1 CHEF CCO[C@]12C[C@]34O[C@@H]3CC[C@H](C)[C@]4(C)C=C1C(C)=CO2 2356600343 IRCHDBBZFPRAIU-OBCVZTRHSA-N 276.376 3.557 30 1 CHEF CCOC(=O)/C=C/CCC/C=C\C(=O)c1ccccc1 73139959 NTTCEAGIOVZNDG-ZKLMZBBOSA-N 272.344 3.715 30 1 CHEF N#Cc1c(-c2ccsc2)cc(-c2ccccc2)nc1N 45261450 LAMXJZBUJRLGFR-UHFFFAOYSA-N 277.352 3.931 30 1 CHEF C=CC[C@@H](OC(=O)C=C)c1ccnc2ccccc12 40411272 AQPJTRMMSKXIBK-OAHLLOKOSA-N 253.301 3.581 30 1 CHEF C=C(C)c1cc(OC)c(C)cc1OC(=O)CC(C)C 238763689 OGWHRYMJSCJYKT-UHFFFAOYSA-N 262.349 3.988 30 1 CHEF C[C@@H](CC(=O)O)c1ccc(C#Cc2ccccc2)cc1 95595907 ULAFHCHXDBFXOV-AWEZNQCLSA-N 264.324 3.665 30 1 CHEF C=CCCCCCC[C@]1(C)SC(=O)[C@H](C)C1=O 169719295 SHGAQIKZHVGIAS-RISCZKNCSA-N 254.395 3.750 30 1 CHEF C=CCOc1cc(Cl)c(Cl)cc1[C@@H]1C[C@@H]1CN 653709078 XBBMERNHJCGAJW-RKDXNWHRSA-N 272.175 3.620 30 1 CHEF Cc1nc(C)c(C(=O)c2coc3cc(C#N)ccc23)s1 587279007 CVCPPWAKIVTSCZ-UHFFFAOYSA-N 282.324 3.609 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(C(C)=O)c(C)c1 587909195 LKSSQXWXMCPCEF-UHFFFAOYSA-N 299.757 3.654 30 1 CHEF CCCCCCCCC[C@@H](O)CCCC[C@@H](O)[C@H](C)O 66251390 HNHGHXXVZPJPCT-GVDBMIGSSA-N 288.472 3.790 30 1 CHEF COc1ccccc1NC(C)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356408109 UZOQDLREUIMSED-ZBEGNZNMSA-N 271.360 3.626 30 1 CHEF C=C1C[C@@]2(O)O[C@@]3(C[C@]2(C)C(C)C)[C@@H](C)CC[C@@H]13 2356409744 QWBUANZZLINCDE-ARKGTOAJSA-N 250.382 3.502 30 1 CHEF Cc1cc(C(=O)/C=C/c2cccs2)cc(C)c1O 29551469 NMOBALQQEAVQAC-AATRIKPKSA-N 258.342 3.967 30 1 CHEF C=C[C@@H]1C[C@@H]2CC=C3C[C@H](O)CC[C@@H]3[C@@]2(C)C[C@H]1OC 2356795356 LWZRCUKCINSBJA-WLZXLALPSA-N 276.420 3.711 30 1 CHEF Cn1cc(C#N)c2cccc(Nc3nc4ccccc4o3)c21 40564045 ROTNAMDZWMVJDY-UHFFFAOYSA-N 288.310 3.935 30 1 CHEF COc1cccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c1 587646542 FVMUXQPMBUQHKR-UHFFFAOYSA-N 293.282 3.623 30 1 CHEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)C(=O)C4=C(C(=O)[C@@H](C)C4)[C@@H]13)C2(C)C 2356399460 VYBBQJWRIBGXEQ-QVAMAXFDSA-N 298.426 3.965 30 1 CHEF CCCCCCCCC/C=C/CC/C=C/[C@H](O)[C@H](N)CO 59207448 RTQVJTLVVBJRJG-YJCSTKGHSA-N 297.483 3.700 30 1 CHEF in-vitro C=C(C(=O)O)[C@H]1CC=C(C)C[C@@H](OC(C)=O)C=C(C)CC1 2356603230 CMJHWCARRCOTJH-JKSUJKDBSA-N 292.375 3.642 30 1 CHEF CC[C@@H]1OC(=O)CCCC/C=C\C/C=C\[C@H]2[C@H]1C[C@@H]1O[C@@H]12 40395250 GZNRNQVZDUCYFB-SOVGUPCDSA-N 290.403 3.788 30 1 CHEF N#Cc1ccc(C2=NO[C@@H]3CCCC[C@@H]23)cc1C(F)(F)F 95579565 KWOXBSUGDNAEGP-DGCLKSJQSA-N 294.276 3.870 30 1 CHEF O=C1Nc2ccccc2/C1=N\N=C\c1cccc2ccccc12 559427 SKXWZOIBQXYJRR-UDWIEESQSA-N 299.333 3.615 30 1 CHEF CC/C=C/C[C@@H]1C(=O)C=C[C@H]1CCCCCC(=O)O 15121512 SZVNKXCDJUBPQO-JRFBKZHLSA-N 264.365 3.749 30 1 CHEF endogenous,in-man C#CC[C@@H]1CCCc2ccc(OC(=O)N(C)CC)cc21 27562161 XVQPTZAVZDYLGD-CYBMUJFWSA-N 271.360 3.580 30 1 CHEF C=CC[C@@]1(C)C[C@@]2(C)C[C@@H](Cc3ccccc32)N1C 103016559 SXRFGJMBHBYIEE-NXHRZFHOSA-N 255.405 3.929 30 1 CHEF CC(C)C[C@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1 103173909 JJHBARIXUKVKRV-DGCLKSJQSA-N 278.783 3.703 30 1 CHEF CCCCC(=O)C=C(O)CCc1ccc(O)c(OC)c1 2356729267 RMSJSPDQODBQIY-UHFFFAOYSA-N 278.348 3.535 30 1 CHEF C[C@]1(C=O)CCC[C@]2(C)[C@H]3CCC(=O)C=C3CC[C@@H]12 2356742836 FRVFQVWMCRNONW-MWDXBVQZSA-N 260.377 3.697 30 1 CHEF C[C@]1(CO)CCC2=C1CC[C@@H]1[C@@H]2CCC2=CC(=O)C=C[C@]21C 504044647 GCYZSDGHIVBKJR-HUYLIWGRSA-N 298.426 3.967 30 1 CHEF biogenic N#Cc1cccc(-c2nc(/C=C/c3ccc(F)cc3)no2)c1 72129303 SRMISBRVUBXVII-RMKNXTFCSA-N 291.285 3.918 30 1 CHEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(=O)O 45287931 VJFQWFRGXBGQMI-ZPOPHIPLSA-N 276.376 3.605 30 1 CHEF O=C(/C=C/c1ccc(-c2cccc(F)c2)cc1Cl)NO 84759384 ZGGHRMDQILXCLN-VOTSOKGWSA-N 291.709 3.665 30 1 CHEF COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C\c1ccccc1 199995868 TZEQDSMFACWASC-KTKRTIGZSA-N 298.338 3.619 30 1 CHEF COc1cccc(CCCCCCCC=O)c1OC 196453982 CQJHXJXMZCEKEG-UHFFFAOYSA-N 264.365 3.786 30 1 CHEF N#CCC[C@H]1CC[C@]2(CCCN(Cc3ccccc3)C2)O1 96018975 UYHMKNYBWZTYMP-ROUUACIJSA-N 284.403 3.504 30 3 CHEF COc1ccc2[nH]c3cc(O)c(C)cc3c2c1/C=C/C(C)=O 238784657 HYPPGTIXWMSNOS-SNAWJCMRSA-N 295.338 3.946 30 1 CHEF N#CCN(C/C=C/c1ccccc1)Cc1ccccc1 39000716 KDWHKZYPYNDERJ-KPKJPENVSA-N 262.356 3.726 30 1 CHEF Fc1ccc2[nH]cc/c(=N/N=C/c3ccccc3Cl)c2c1 45301654 MSBSOSBORLNFES-KEBDBYFISA-N 299.736 3.895 30 1 CHEF CC(C)C[C@@H](C(=O)NCC#N)c1ccc2ccccc2c1 59701627 CWKNJFGTQBIZJS-QGZVFWFLSA-N 280.371 3.609 30 1 CHEF CCN(CC)CC/N=C1\C[C@H]2CC[C@]1(C)C2(C)C 96940422 XRPLRUMNYPTCSQ-SQGGEIARSA-N 250.430 3.615 30 1 CHEF N#Cc1cc(Br)c2[nH]c(C3=CCCC3)nc2c1 586882759 BHPFBHTUFZQWCJ-UHFFFAOYSA-N 288.148 3.764 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(N)c1 587904127 CDKQRFIVARTCCX-UHFFFAOYSA-N 271.747 3.639 30 1 CHEF C=C[C@]1(Cc2ccccc2)NCCc2cc(C)c(F)cc21 962093908 RWOAOKLXOSTACH-LJQANCHMSA-N 281.374 3.904 30 1 CHEF CC(C)(O)C=Cc1ccc2c(C[C@H]3OC3(C)C)c[nH]c2c1 2356376429 RTTRQKKYMPTVOO-MRXNPFEDSA-N 285.387 3.672 30 1 CHEF C[C@]1(C=O)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@@H]12 2356742838 FRVFQVWMCRNONW-YYIAUSFCSA-N 260.377 3.697 30 1 CHEF C[C@@H](CCC=O)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21 2356866601 WGIQBOFATIABOV-LOWVWBTDSA-N 290.359 3.687 30 1 CHEF CN(C)c1cccc(/C=C/C(=O)c2ccccc2)c1 33948668 YIGIQDQBFIKHOC-VAWYXSNFSA-N 251.329 3.649 30 1 CHEF COc1cc(/N=C/c2coc3ccccc3c2=O)ccc1C 40423708 GWUXZQOQUBBSNW-VXLYETTFSA-N 293.322 3.861 30 1 CHEF Clc1ccccc1/C=N/N=c1\cc[nH]c2ccccc12 45227415 YJGLZYNAYJCSRA-YBFXNURJSA-N 281.746 3.756 30 1 CHEF C=CCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991569 OYGWSLVGUVIWTO-UHFFFAOYSA-N 287.318 3.880 30 1 CHEF C=C(C)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817430 BYZSKVKKPLGOKL-SDBXPKJASA-N 284.172 3.740 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(F)c1 587916732 PWTVAGWCJGSJGD-UHFFFAOYSA-N 296.128 3.936 30 1 CHEF CNc1ccc(F)cc1C#Cc1cc(Cl)ccc1OC 587916761 RDHSQIAFTYBSKA-UHFFFAOYSA-N 289.737 3.929 30 1 CHEF N#CCCC[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963097060 FHLJIHITPBPPLS-GOEBONIOSA-N 258.340 3.581 30 1 CHEF CCCCCC[C@@H]1CC(C)(C)C=C(C(=O)OC)C1=O 1772592418 QRKVMYFGMCVAKK-GFCCVEGCSA-N 266.381 3.671 30 1 CHEF C#CCN[C@@H]1CCc2c(NCc3ccc(C)cc3)cccc21 1857552882 OQECHYCINKIKRJ-HXUWFJFHSA-N 290.410 3.817 30 1 CHEF O=C1C=C(c2ccc(CO)cc2)C[C@@H](c2ccc(F)cc2)C1 61921137 QQPIICFYTKWBQA-QGZVFWFLSA-N 296.341 3.848 30 3 CHEF C/C(=N\Nc1nc2cc(C)ccc2s1)c1ccccn1 6004194 LIWHRJNCBZCQNJ-WOJGMQOQSA-N 282.372 3.836 30 1 CHEF C=CCOCC/C=C1\c2ccccc2[C@H](OC)[C@H]1C 13783088 XNZDUOBXSCICTB-WXSNUNSHSA-N 258.361 4.000 30 1 CHEF C[C@]12CC[C@@H]3C[C@@H](CCO)CC[C@H]3[C@H]1CC[C@@H]2C#N 169324978 TYPZAXRTOQNDAJ-HDKMNVHJSA-N 261.409 3.751 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H]1CO1 587902657 KIBFTOCMFASUKQ-KRWDZBQOSA-N 284.742 3.820 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccnc2[nH]cc(C)c12 587911633 YECMHIXEGUQLMJ-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2cccnc2n1 587912945 BWNGRKUTUPUVJK-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF CC#CCCCCCCCc1nc2c(Cl)ncnc2[nH]1 587957418 ZLZKQAKTUYYJJW-UHFFFAOYSA-N 290.798 3.913 30 1 CHEF C=C(C)[C@@H]1CCC(C)=CCC[C@@H](C(=O)OCC)CC1=O 1857561100 ZPGHQDWTRHXOJV-CABCVRRESA-N 278.392 3.838 30 1 CHEF CC(C)OC(=O)/C=C/C(=O)c1ccc(Cl)cc1Cl 1857610786 WIQJFTPNYPSQTE-AATRIKPKSA-N 287.142 3.684 30 1 CHEF CCCCCC/C=C/c1c(OC)cc(C)oc1=O 43300138 BZKISYITLPXIPF-MDZDMXLPSA-N 250.338 3.940 30 1 CHEF Cc1ccc(/N=C/c2c(O)[nH]c3ccccc23)c([N+](=O)[O-])c1 101491554 LMZXUVMSYKGAIN-RQZCQDPDSA-N 295.298 3.841 30 1 CHEF C[C@H]1CCCC[C@H]1/N=C/c1c(O)[nH]c2ccccc12 103542320 ZRRAIEBEPISUFE-RUECKKTJSA-N 256.349 3.871 30 1 CHEF Cc1cc(=NN=Cc2ccccc2)c2cc(F)ccc2[nH]1 253683485 NUHUWZRYMLYJHP-UHFFFAOYSA-N 279.318 3.550 30 1 CHEF CC(C)Oc1ccc2nc(-c3ccc(O)c(C#N)c3)[nH]c2c1 587187256 GCRFBPOFHARCKD-UHFFFAOYSA-N 293.326 3.594 30 1 CHEF COc1ccc(Cl)cc1C#CCc1ccc(F)c(C#N)c1 587916938 ZCKWRSSZHUWKRX-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF C=C[C@]1(CO)C=C2[C@@H](CC1)[C@]1(C)CCCC(=C)[C@H]1C[C@H]2O 2356524543 IUZINAVFFVNRAB-IEWDOMPSSA-N 288.431 3.615 30 1 CHEF C=C1c2ccccc2O[C@@]1(O)Cc1ccc(Cl)cc1 2356837082 LGLDYFUFRZGKEP-INIZCTEOSA-N 272.731 3.677 30 1 CHEF CCOC(=O)/C=C/CCC/C=C/C(=O)c1ccccc1 8689800 NTTCEAGIOVZNDG-UTLPMFLDSA-N 272.344 3.715 30 1 CHEF COc1ccc(/C(=N/O)c2cccc(Cl)c2)cc1OC 26484548 JPJDMXWBFLZQHD-BMRADRMJSA-N 291.734 3.584 30 1 CHEF O=C1C2=C(O[C@H](c3ccccc3)CC2)C(=O)c2ccccc21 40584828 FLXVAUWLJLDTQO-INIZCTEOSA-N 290.318 3.871 30 1 CHEF Cc1cc(=O)oc2cc(/N=C/c3ccc(F)cc3)ccc12 45288957 AHRJLXNVLABFSV-VXLYETTFSA-N 281.286 3.991 30 1 CHEF C#CCC1(c2nc3cc(OC)c(F)cc3[nH]2)CCCCC1 586877784 PGWPYHLARASHMF-UHFFFAOYSA-N 286.350 3.936 30 1 CHEF CCc1ccnc(C#Cc2cc(Cl)ccc2OC)c1 587913534 VFQJBPRFMSQZAC-UHFFFAOYSA-N 271.747 3.706 30 1 CHEF N#Cc1cc2nc(/C=C\c3ccsc3)[nH]c2cc1C#N 587026137 RQKVTFKEKAMVCX-UPHRSURJSA-N 276.324 3.538 30 1 CHEF CC1(C)C[C@H]2C[C@](C)(CN2/C=C2/CCCCC2=O)C1 100593322 SXBNAILUCUXUFL-BZRLWNNQSA-N 261.409 3.914 30 1 CHEF O=C1C=Cc2ccccc2/C1=C/Nc1ccc([N+](=O)[O-])cc1 100485258 YCIWGAIVTHRBIO-WJDWOHSUSA-N 292.294 3.644 30 3 CHEF COc1ccc2c(N/N=C\c3cccc(F)c3)ccnc2c1 64245690 KOKCWEQHXFASOM-JAIQZWGSSA-N 295.317 3.829 30 1 CHEF CCCCCCCCCC=CC#CC=COC[C@H](O)CO 2356628003 DLSPCSIOTSYWBY-GOSISDBHSA-N 294.435 3.570 30 1 CHEF Cc1c/c(=N/N=C\c2ccc(F)cc2)c2cccc(C)c2[nH]1 64298249 UXSYEGUNPVPZFS-JAIQZWGSSA-N 293.345 3.859 30 1 CHEF O=C(O)CCc1ccc(C#Cc2ccccc2Cl)cc1 95597858 UKTPCVVZVZQWEB-UHFFFAOYSA-N 284.742 3.757 30 1 CHEF N#Cc1ccc2nc(/C=C/c3ccsc3)[nH]c2c1 587026011 QNMBVYAYUBSONN-DUXPYHPUSA-N 251.314 3.666 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3ccc(Cl)nc3[nH]2)c1 587188787 VOLZEHUCNXDSAP-SECBINFHSA-N 282.734 3.905 30 1 CHEF Cc1ccccc1/C=C/C(=O)c1nc2ccccc2[nH]1 7135713 JSZVZZSMHPMENU-ZHACJKMWSA-N 262.312 3.767 30 1 CHEF C[C@@H]1C[C@H](N=O)c2ccc(-c3ccc(C#N)n3C)cc21 169722300 GFXPXTYNQPOOCR-BMIGLBTASA-N 265.316 3.878 30 1 CHEF CCCCCc1cn(-c2ccc(C(=O)O)cc2)cc1C#N 200830588 ZCFFYTXIBRSGDN-UHFFFAOYSA-N 282.343 3.780 30 1 CHEF C=CCC=CC=C[C@H](O)CC=CCCCCC(=O)O 2356429190 NFDPIAFIGHELOJ-HNNXBMFYSA-N 264.365 3.627 30 1 CHEF N#Cc1cccc(-c2cnnc(OCc3ccccc3)c2)c1 13673525 SQFHCJNYGPVTHZ-UHFFFAOYSA-N 287.322 3.594 30 1 CHEF CN1C[C@@H](c2ccccc2)C/C1=N\C(=O)Nc1ccccc1 169315571 CHGSHBYHJGBQBZ-WATITHJCSA-N 293.370 3.736 30 1 CHEF C=CCOc1c(Cl)cc(N/C=N/OCC)cc1Cl 103183314 FBQLJOSNJKLEMQ-UHFFFAOYSA-N 289.162 3.950 30 1 CHEF CCCN[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1 64447413 ZXGZCYVHBIUFRS-UONOGXRCSA-N 267.376 3.675 30 1 CHEF C=CC[C@@H]1CO[C@@](CC)(CC(=O)O)c2[nH]c3ccccc3c21 26290959 ZUDLPGZGCYATGT-XIKOKIGWSA-N 299.370 3.938 30 1 CHEF S=C(N/N=C/c1cccs1)NC1CCCCCCC1 26579854 TXWXALUZKIHBKK-RVDMUPIBSA-N 295.477 3.659 30 1 CHEF C=C1CC[C@@](C)(c2ccc(COC(C)=O)cc2)[C@H]1C 85996045 BLWLBVOWKLVDOD-SUMWQHHRSA-N 258.361 3.994 30 1 CHEF C=C(C(=O)OCC)[C@@H]1CC[C@@H](C)c2ccc(C)nc2C1 238746862 CRLIIVULAYHESO-BXUZGUMPSA-N 273.376 3.565 30 1 CHEF C[C@@H]1C2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@@H]3[C@H]12 253676597 GYXFOOCGIVDNFH-RMHOBVJCSA-N 286.415 3.943 30 1 CHEF Cc1cc2nc(C=NOCc3ccccc3)[nH]c2cc1C 587189325 AAMNBZXAUYUCLC-UHFFFAOYSA-N 279.343 3.730 30 1 CHEF C=C1C=C(C)CC(C)(C)[C@@]1(O)Cc1ccc([N+](=O)[O-])cc1 13755721 URMJZNZDTMFUKD-QGZVFWFLSA-N 287.359 3.801 30 1 CHEF Oc1[nH]nc(C(F)(F)F)c1/C=N/c1ccccc1Cl 17920592 MYGYHBKWPSVDIW-FZSIALSZSA-N 289.644 3.538 30 1 CHEF CCc1c(C)sc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)c1C#N 438346 CLEGJDSKJZIAPJ-DMDPSCGWSA-N 288.416 3.865 30 1 CHEF CC(=O)O[C@@H]1C=C(C)CCC=C(C)C(=O)C=CC1(C)C 2356330197 PNYOTSOYIMUAOC-MRXNPFEDSA-N 276.376 3.756 30 1 CHEF CC(N[C@H](C)c1ccccc1)=C1C(=O)C[C@@H]2[C@H]1C2(C)C 2356399299 RVJFEMUBLKEROV-JDSLSITLSA-N 269.388 3.856 30 1 CHEF Cc1cccc(C(=O)O/N=C2/CCCc3ccccc32)c1 8577565 BBZNBHCMNOAMGH-ZPHPHTNESA-N 279.339 3.892 30 1 CHEF Cc1[nH]n([C@@H](C)C2CC2)c2nc(-c3cccc(C#N)c3)nc1-2 103590100 JAIKWZKCLCNTQR-NSHDSACASA-N 291.358 3.529 30 1 CHEF C=CCNC(=S)N1CC[C@@H]2C[C@@H]1c1c(Cl)cccc12 103053777 SINSPZZRRUNMPE-ZWNOBZJWSA-N 292.835 3.635 30 1 CHEF CC[N+](CC)(CC)CC#CCc1ccc(Cl)cc1 29207614 BUUCQIVJBBEKSI-UHFFFAOYSA-N 264.820 3.762 30 1 CHEF N#Cc1ccc(-c2nc(/C=C/c3ccc(F)cc3)no2)cc1 72136495 KCKUKNFAPPJSSY-BJMVGYQFSA-N 291.285 3.918 30 1 CHEF C=C(C)c1ccc([C@@H]2C[C@H]3CC[C@@H](N3)[C@H]2C(=O)CC)cc1 253852617 MKXUKRGNCYWSRF-NTDBWNAOSA-N 283.415 3.923 30 1 CHEF N#Cc1ccc2c(C(=O)c3ccc(F)c(F)c3)coc2c1 587279084 ZIKLCRHIFWJCCK-UHFFFAOYSA-N 283.233 3.814 30 1 CHEF Cc1ccccc1OCC(=O)c1coc2cc(C#N)ccc12 587279671 ZVOMUZVRQMWNPP-UHFFFAOYSA-N 291.306 3.875 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3ccc(O)cc3[nH]2)c1 587187718 KAPNCSUKMNQBCC-JTQLQIEISA-N 263.300 3.563 30 1 CHEF C[C@@H](C#N)c1c(-c2cccnc2)[nH]c2c(C(=O)O)cccc12 587638633 GQUJPXLCBFUVGI-JTQLQIEISA-N 291.310 3.555 30 1 CHEF CCCN(CCC)[C@@H]1Cc2c[nH]c3ccc(C#N)c(c23)C1 29466993 VBHKKUWTLDEBRY-OAHLLOKOSA-N 281.403 3.629 30 1 CHEF C=C1[C@H](OC(C)=O)C[C@H]2[C@H]3[C@@H]1[C@]2(C)CCCC3(C)C 32296218 RCEFXIVQCAIFDV-SOXILONMSA-N 262.393 3.957 30 1 CHEF N#Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)nc2)cc1 84596547 KQXYFWFDZZHHFY-UHFFFAOYSA-N 299.333 3.873 30 1 CHEF C#CC#CC/C=C\CCCCC/C=C/C(=O)NCC(C)C 146979154 ABSLRBKEGBEWJT-ZHEVCFECSA-N 285.431 3.848 30 1 CHEF C(=N/C1CCCCC1)\c1ccc2c(c1)OCCCO2 207324280 SHCKLYOPRLAOKE-SFQUDFHCSA-N 259.349 3.600 30 1 CHEF C=C(C(=O)O)[C@H]1CC[C@@]2(C)CC[C@@H](OC)C(C)=C2C1 238788430 LUENTXRJJZAOQE-BJJXKVORSA-N 264.365 3.559 30 1 CHEF COc1ccc2c(NN=Cc3ccc(F)cc3)ccnc2c1 299809215 IWBBRQGTQGIFFU-UHFFFAOYSA-N 295.317 3.829 30 1 CHEF N#Cc1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1 587085066 XXBKIAHHZIXRAT-UHFFFAOYSA-N 289.125 3.803 30 1 CHEF C=CC[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813231 NJZTXVGJRUFHEM-YMTOWFKASA-N 298.199 3.914 30 1 CHEF C=C(C)[C@H](O)Cc1c[nH]c2ccc(C(=O)C=C(C)C)cc12 13378279 SUIBWCZNINPRMW-QGZVFWFLSA-N 283.371 3.796 30 1 CHEF C=C(C)CN1Cc2cccc3c2[C@H](C[C@H]1C)C(=S)N3 33487736 IQVBEPCXPPZDKU-YPMHNXCESA-N 272.417 3.693 30 1 CHEF N#Cc1c(-c2cccs2)cc(-c2ccco2)nc1N 38741103 VEFTYKZXVJQBER-UHFFFAOYSA-N 267.313 3.524 30 1 CHEF O=C1C=C2N(c3ccccc3)C[C@H]3C[C@@]23c2ccccc21 42924207 PLQHIVZDQXNMRG-BFUOFWGJSA-N 273.335 3.545 30 1 CHEF CCCCCCCCCOc1cccc(C(N)=O)c1 44387777 MVQTWDMIBVXQMY-UHFFFAOYSA-N 263.381 3.915 30 1 CHEF CC[C@@H]1OC(=O)CCCC/C=C/C/C=C\[C@H]2[C@H]1C[C@@H]1O[C@@H]12 169361276 GZNRNQVZDUCYFB-FLRIAJKESA-N 290.403 3.788 30 1 CHEF C=CCC[C@@H]1[C@@H](O)CCC[C@]12CCC[C@@H](CCC)N2 238778532 CUVHEIULKCSXLD-WCXIOVBPSA-N 265.441 3.795 30 1 CHEF N#Cc1c(-c2cccc3c2OCCO3)[nH]c2cc(F)ccc12 587635719 PRQYIPOYSMINMZ-UHFFFAOYSA-N 294.285 3.617 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccnc(Cl)c1 587905516 XNOWEGRZRDSNFI-UHFFFAOYSA-N 278.138 3.797 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2ncccc2c1 587910377 XONJHLQOHPPKNN-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF C(/C=C/c1ccccc1)=N/Nc1nc2ccccc2[nH]1 12728617 KPJPSAJGKAYSMB-NPDFUIFFSA-N 262.316 3.674 30 1 CHEF CCCS/C(N)=N/c1ccc(C(F)(F)F)cc1 13762695 HCZLVXLTKUTYPB-UHFFFAOYSA-N 262.300 3.795 30 1 CHEF Cc1cc2c(-c3ccccc3F)nc(O)nc2c(C#N)c1C 27872717 IQXMMNCTVMHHIK-UHFFFAOYSA-N 293.301 3.630 30 1 CHEF COc1cccc2c1CCC(=O)/C2=C/c1ccccc1 103075225 AWVPVJLPVLVJOS-FOWTUZBSSA-N 264.324 3.751 30 1 CHEF C#CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 140731197 MLXXQKVGSLFRIX-MDWZMJQESA-N 262.308 3.595 30 1 CHEF C=CCc1cccc2nc(C#Cc3ccccc3)[nH]c12 587953206 FVKFJBDKSQURGN-UHFFFAOYSA-N 258.324 3.691 30 1 CHEF CC(C)(C)/N=C/N1C=Cc2nc3ccccc3cc2C1 1629148 GXZBPILOHKUPCE-LDADJPATSA-N 265.360 3.848 30 1 CHEF CCOC(=O)[C@@H](C)O/N=C(C)/C=C/c1ccc(Cl)cc1 49125631 GWVQVGVXYHOXDF-CIDANRQGSA-N 295.766 3.697 30 1 CHEF C[C@H]1[C@H](/N=C/c2ccc(O)cc2)C[C@@H]2C[C@H]1C2(C)C 66077781 RDCBUFYMRDVVII-FBHOHFDISA-N 257.377 3.882 30 1 CHEF Oc1[nH]nc(-c2ccccc2)c1/C=N/c1ccc(F)cc1F 101600551 VYBHBUBYVYGEAG-DJKKODMXSA-N 299.280 3.811 30 1 CHEF C=C(C)c1ccc([C@@H]2C[C@H]3CC[C@@H](N3)[C@@H]2C(=O)CC)cc1 169359457 MKXUKRGNCYWSRF-SFNKJDCFSA-N 283.415 3.923 30 1 CHEF CCN(CC)c1ccc2cc(N=[N+]=[N-])c(=O)oc2c1 200389426 YXHRHSDKMLARBD-UHFFFAOYSA-N 258.281 3.581 30 1 CHEF C#CCC1(c2nc3cc4cn[nH]c4cc3[nH]2)CCCCC1 586878586 KIPNCGZCYIZTOB-UHFFFAOYSA-N 278.359 3.664 30 1 CHEF C(=N/Nc1ccccc1)\c1cc2c3c(cccc3n1)CC2 587210422 AYDJZVOKEIODEQ-XDHOZWIPSA-N 273.339 3.779 30 1 CHEF N#Cc1ccc2c(C(=O)c3cc(F)ccc3F)coc2c1 587278577 RTPZCERBDBTKMR-UHFFFAOYSA-N 283.233 3.814 30 1 CHEF C=CCc1cc(OC)c2c(c1)[C@H](O)C[C@H](c1ccccc1)O2 1627646 ORUKTCUIKZCRKO-IAGOWNOFSA-N 296.366 3.981 30 1 CHEF C=CCCCC/C=C\C=C/C#CC#C/C=C\COC(C)=O 17109039 SSVVJPYTBYRAMR-CNTKNNNHSA-N 282.383 3.971 30 1 CHEF CC(=O)[C@]1(C)CC[C@@H]2[C@H](CCC3=CC(=O)C=C[C@@]32C)C1 261155219 PSVGTAYPKIYITQ-PILAGYSTSA-N 272.388 3.863 30 1 CHEF C=C1C=C[C@H]([C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)O2)CC1 2356528544 YRHFMIDLAIBYGT-ZMSDIMECSA-N 278.392 3.788 30 1 CHEF C=C[C@@](C)(C=Cc1ccc(O)cc1)CC[C@H](O)C(C)(C)O 2356673582 QIXGHNLALDUHDP-WMZOPIPTSA-N 290.403 3.510 30 1 CHEF Cc1cc(C)c2c(c1)Oc1ccc(C#N)cc1C(=O)N2C 6521870 WUKFGTRLGMGCPE-UHFFFAOYSA-N 278.311 3.557 30 1 CHEF CC(=O)N(O)c1ccc(/N=N/c2ccccc2)cc1 26495974 SADZFDSHSOJPMW-FOCLMDBBSA-N 255.277 3.844 30 1 CHEF CCC[C@@H](c1nc2cc(C#N)c(C#N)cc2[nH]1)C(C)C 587954561 ABVYNLUAOVNSFI-CYBMUJFWSA-N 266.348 3.846 30 1 CHEF CC(=O)C1=C(O)C=C(c2ccco2)C[C@H]1c1ccco1 18180858 HBBZBPYWCXOEEQ-LBPRGKRZSA-N 270.284 3.845 30 3 CHEF C[C@]12CC[C@@H]3C[C@@H](CCO)CC[C@H]3[C@H]1CC[C@H]2C#N 169372155 TYPZAXRTOQNDAJ-XJTKPRQNSA-N 261.409 3.751 30 1 CHEF CCCCc1c(C#N)cn(-c2ccc(C(=O)O)cc2)c1C 200833379 DKJQIJDMQGQSKA-UHFFFAOYSA-N 282.343 3.698 30 1 CHEF C=C(C)[C@@H]1OCc2c(ccc3cc(C)cc(OC)c23)[C@@H]1O 238740208 FUONYAPLQZWYFO-ROUUACIJSA-N 284.355 3.665 30 1 CHEF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H]1C#N)CC2=O 587468096 HUZLHMAAOCMDBT-KPZWWZAWSA-N 299.370 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(N)c1 587903628 LEPDGDFUKGWNSS-UHFFFAOYSA-N 271.747 3.639 30 1 CHEF CC(=O)OC[C@@H]1C[C@]2(C)CCCC(C)(C)[C@@]2(C)[C@H]1C=O 2356595206 XGLZSWGCQCTELV-NXNVCVFFSA-N 280.408 3.607 30 1 CHEF CCCc1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C 28565148 XIEPCWQCXBGMJZ-UHFFFAOYSA-N 268.312 3.527 30 1 CHEF C=C1[C@@H](OC(C)=O)C[C@H]2C[C@]3(C)CCC(C)(C)[C@@H]3[C@@H]12 40863917 IHWUYFCEAFFNMA-BWJWTDLKSA-N 262.393 3.957 30 1 CHEF C(=N/Nc1ccnc2cc3c(cc12)OCO3)\C1CCCCC1 43079626 YLWRFMUFFYWKQC-VXLYETTFSA-N 297.358 3.942 30 1 CHEF CC(C)C[C@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1 103173906 JJHBARIXUKVKRV-WCQYABFASA-N 278.783 3.703 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccsc1OC 587918661 CQRKUDWXCNWXAL-UHFFFAOYSA-N 278.760 3.819 30 1 CHEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@H]3[C@H]1CC(=O)C2 2356579706 IDJFRILACFPHRV-DUQPFJRNSA-N 272.388 3.697 30 1 CHEF CCCCCCC=CCCC=CC[C@H](O)[C@H](C)N 2356794593 HZSCAIKPGSXTOF-HOTGVXAUSA-N 253.430 3.948 30 1 CHEF CC(=NCc1ccccn1)C1=C(O)C[C@@H]2[C@@H]1C2(C)C 2356810865 BCFUBANBMGBWHF-DOMZBBRYSA-N 256.349 3.531 30 1 CHEF COc1ccc(-c2sc3ccccc3c2C#CCO)cc1 15935773 PHCZUBITDQELDU-UHFFFAOYSA-N 294.375 3.921 30 3 CHEF CCN(CC)c1ccc(C=NN2CCCCCC2)cc1 17354373 DBJDUPSNGKBPPH-UHFFFAOYSA-N 273.424 3.743 30 3 CHEF CC[C@@H](C1=C(O)O[C@@H]2CCC[C@@H]2C1=O)c1ccccc1 6424531 NJHLJPYFVBVEMA-HZSPNIEDSA-N 272.344 3.718 30 1 CHEF C=CC/C=C\C=C\[C@@H](O)C/C=C\CCCCC(=O)O 14454673 NFDPIAFIGHELOJ-FJQSMFNXSA-N 264.365 3.627 30 1 CHEF Cc1ccc(C(=O)C/C=N/c2ccc3c(c2)OCO3)cc1 169688439 LYKAGXGFTIZTGB-GIJQJNRQSA-N 281.311 3.699 30 1 CHEF COc1cc2nc(-c3ccc(C#N)c(F)c3)[nH]c2cc1C 587143065 KPGFSPBGIMOWHG-UHFFFAOYSA-N 281.290 3.558 30 1 CHEF Cn1c(C#N)ccc1-c1c(Cl)cc(O)cc1Cl 1772645991 FNYOPUQWXDOSJG-UHFFFAOYSA-N 267.115 3.576 30 1 CHEF C=CC[C@H](C)C[C@@H](CCC=CC)[S@](=O)(O)=S 2356602843 NIIMHZMPAITCEZ-NWDGAFQWSA-N 262.440 3.533 30 1 CHEF C=C(C(=O)OC)[C@H]1CC[C@@]2(C)CCCC(COC)=C2C1 2356428741 VHAMMMBVSJRQOV-SUMWQHHRSA-N 278.392 3.649 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cn1 587913573 XGBYRYOADMJEAN-UHFFFAOYSA-N 278.138 3.797 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(CO)cc1C 587900679 PCRDLUMPRIAOOW-UHFFFAOYSA-N 286.758 3.549 30 1 CHEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](C#N)C2=O 13672595 JAXVIQXWTUSFHR-TVOLIBFISA-N 295.382 3.567 30 1 CHEF O=C(/C=C\c1ccccc1)C[C@H](O)CCc1ccccc1 15121937 OUAINJWTDRNZIJ-NJBZPOFQSA-N 280.367 3.653 30 1 CHEF C=CCN1CCC[C@@]2(c3cccc(OC)c3)CC[C@@H]1C2 40670418 HMGNOXAALIBRPX-SJLPKXTDSA-N 271.404 3.767 30 1 CHEF O=C(/C=C\N(O)C1CCCCC1)c1ccc(F)cc1 100642426 ZHWUMBJLOKAFHW-KHPPLWFESA-N 263.312 3.546 30 1 CHEF Cc1ccc(C2=CC(=O)c3ccccc3C2=O)cc1C 205211436 BWZDDINMZGWTLB-UHFFFAOYSA-N 262.308 3.766 30 1 CHEF C=CCc1ccc2c(c1O)-c1cccc3c1[C@H](C2)N(C)CC3 209429786 BWQTWPFTINQQEK-KRWDZBQOSA-N 291.394 3.873 30 1 CHEF in-vitro N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H](N4CCCC4)C3)c2c1 38527249 FLIFBFBIFGKWET-HUUCEWRRSA-N 279.387 3.771 30 1 CHEF CCCCC/C=C\C#CC#CCCCCC[C@@H](O)C(=O)O 64637973 IGKJTBULNKNUCS-JTGQJZMRSA-N 290.403 3.526 30 1 CHEF CC1=C(/C=C/C=C/C(=O)O)[C@@H]2[C@H](CC1=O)C[C@H](C)C[C@H]2C 238763750 NLOFDOOJCSGCEJ-LXQXJOQFSA-N 288.387 3.771 30 1 CHEF CC(C=CC=CC1=CC(=O)C(C)(C)O1)=Cc1ccc[nH]1 2356583991 PQAGBUKTWABBFQ-UHFFFAOYSA-N 269.344 3.792 30 1 CHEF CCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)O 137373091 LJKUYDZOWKIUHC-UHFFFAOYSA-N 287.359 3.739 30 1 CHEF C[C@]12CC[C@@H]3[C@@H]4CCCCC4=CC(=O)[C@H]3[C@H]1CCC2=O 253809412 YRRGNZGUKMXMKK-NBZYUPRNSA-N 272.388 3.697 30 1 CHEF C=CCc1cccc2nc([C@H]3CCCO[C@@H]3CC)[nH]c12 586911832 MJRGMKPZOJBPFX-DZGCQCFKSA-N 270.376 3.964 30 1 CHEF N#CC[C@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587501314 CECLSIRAHPKSSE-GOSISDBHSA-N 281.355 3.593 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2nc[nH]c2c1C 587902696 MHGPNHYPGIIXJM-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF C[C@]12C=CC(=O)C(O)=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 1857541966 NMSKTPUZMBOAGF-UNVVTRJASA-N 298.382 3.525 30 1 CHEF Cc1ccc2c3ccc4c(c3n(C)c2c1)C(=O)C=CC4=O 1638091 WCZVUFVLJZAYKC-UHFFFAOYSA-N 275.307 3.575 30 1 CHEF C[C@@H]1[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]2CC[C@]1(C)C(=O)O 253714165 YQCXFQRUVLISPY-NSYPXKJZSA-N 288.387 3.605 30 1 CHEF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H](C#N)C1)CC2=O 587466589 ALQOCTAUNCZICC-KPZWWZAWSA-N 299.370 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C)ccc2nc[nH]c12 587911251 BGQFCMSAUAPKGH-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF C=CCc1cccc2nc(Cc3cccc(OC)c3)[nH]c12 587930063 DCDIZQPKLGHYTJ-UHFFFAOYSA-N 278.355 3.891 30 1 CHEF CCC=CC[C@H]1C(=O)C=C[C@@H]1CC#CCCCCC(=O)O 2356510178 POGJZDRALWXUPR-JKSUJKDBSA-N 288.387 3.753 30 1 CHEF CCCCCCCCCC(O)=C1C(=O)[C@H]2CCCN2C1=O 2356833014 IEOJIRDILUIJKB-CYBMUJFWSA-N 293.407 3.513 30 1 CHEF C=CC(C)(C)c1c(OC)oc2ccc(OC)c(C)c2c1=O 1641939 VMTUXSKDRLSKQG-UHFFFAOYSA-N 288.343 3.582 30 1 CHEF CN1CCC/C1=N\CCCCc1c[nH]c2ccccc12 26394279 GRUHLZKBUXIBID-ISLYRVAYSA-N 269.392 3.615 30 1 CHEF C[C@@H]1[C@H](CCO)CC[C@@H]2[C@H]1CC[C@]1(C)[C@@H](C#N)CC[C@@H]21 27315290 CCGCEMOMUDICFZ-XGFXEOLMSA-N 275.436 3.997 30 1 CHEF N#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Cl)c2)c1 58506454 CCKMNZHOFWDNHD-UHFFFAOYSA-N 292.672 3.742 30 1 CHEF CC(C)CN1CCc2nc(C#Cc3ccccc3)sc2C1 96273010 GEGODDDJGHCCEK-UHFFFAOYSA-N 296.439 3.557 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(O)c1C 587900176 MZRILUARSXBDQF-UHFFFAOYSA-N 272.731 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(CC#N)cc1F 587916210 FHRWYSNZOVIMNQ-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF O=C(/C=C/c1ccnc2ccccc12)c1ccccc1O 1857629405 AWPKRIYDDXAMPA-MDZDMXLPSA-N 275.307 3.837 30 1 CHEF C=CCCCCCCCC1=C[C@H](OC)C=CN1CC(=O)O 2356782185 CZZUFAZLEXQMEV-MRXNPFEDSA-N 293.407 3.716 30 1 CHEF ON=C(C=C1C2CC3CC(C2)CC1C3)C(F)(F)F 2356871586 YCGAYVXCKTVFDM-UHFFFAOYSA-N 259.271 3.761 30 1 CHEF N#Cc1cc(F)ccc1-c1nc2c(F)cc(F)cc2[nH]1 587158247 VEEAAECYICMMPO-UHFFFAOYSA-N 273.217 3.519 30 1 CHEF CC=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(OC)c(O)c3)CC[C@H]12 1857741931 JDNXTTPIGDGDLY-QMTMVMCOSA-N 298.382 3.671 30 1 CHEF CCOc1ccc(/N=C(\N)Nc2ccc(OCC)cc2)cc1 5316866 SKTJISGGWXVVBE-UHFFFAOYSA-N 299.374 3.542 30 1 CHEF CC#CCOCC/C=C1/c2ccccc2[C@@H](OC)[C@H]1C 7992077 WIKBRMUYFUUQKZ-CKWWRACOSA-N 270.372 3.837 30 1 CHEF C=C[C@@H](C)c1c(O)cc(C)c(O)c1CC(C)(C)OC(C)=O 36471791 FTYKOXXPLGRWCF-SNVBAGLBSA-N 292.375 3.580 30 1 CHEF CC(C)c1ccc(C(C)C)c(C(=O)/C=C/C(=O)O)c1 72177579 DZINUKLRXYCDTG-BQYQJAHWSA-N 260.333 3.757 30 1 CHEF CCC/C=C\C(=O)c1coc2cc([N+](=O)[O-])ccc12 587280068 ZTCIXOFPUCDEBT-PLNGDYQASA-N 259.261 3.880 30 1 CHEF C[C@@H]1C[C@H]1[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587509144 XSYNPWSBBVKVFV-SMNXXWJPSA-N 295.382 3.839 30 1 CHEF N#CC[C@]1(C(F)F)NCCc2cc(-c3ccccc3)ccc21 962667965 NNUMBTSYEPIDQX-SFHVURJKSA-N 298.336 3.873 30 1 CHEF C=C[C@H]1CC2=C(O)C(=O)C3=C(CCCC3(C)C)C2=CC1=O 2356323673 DNCRAHGGYRUQBA-JTQLQIEISA-N 284.355 3.589 30 1 CHEF C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)C=C[C@@H]12 2356595036 QGMIMUFFHDLVHF-USKSYIOISA-N 286.415 3.943 30 1 CHEF C[C@H](NC(=O)[C@H](C#N)C1CCCC1)c1ccc(Cl)cc1 34363487 TVTBJQKDDBOBMM-XHDPSFHLSA-N 290.794 3.847 30 1 CHEF C#CCOc1ccc(C(=O)/C=C/c2ccc(OC)cc2)cc1 45390587 FGYVUELBKKTFMB-AWNIVKPZSA-N 292.334 3.603 30 1 CHEF CC(C)c1cc2c(N/N=C\c3ccccn3)ncnc2s1 40392281 GETIUSUZCFEHBR-UWVJOHFNSA-N 297.387 3.656 30 1 CHEF CC1(C)C[C@]2(C)O[C@@H]2[C@]2(C1)N=N/C(=N/c1ccccc1)O2 195169270 MFTSRMJYWLCCSA-KNWHKQQOSA-N 285.347 3.830 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C)ccc(F)c1N 587915222 MBDZGMBERFWDSK-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF C=CC(C)(C)c1nc2cc(Cl)nc(Cl)c2[nH]1 587954524 YPTZTQPQNNUFGA-UHFFFAOYSA-N 256.136 3.728 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc2cc[nH]c2cn1 587913244 KWFFLRSFBXBRFX-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF C=CCc1cccc2nc(-c3cc(C=O)ccc3OC)[nH]c12 587786640 JJBWLGHFPISRTI-UHFFFAOYSA-N 292.338 3.780 30 1 CHEF Cc1nc(C#Cc2ccc(N3[C@@H](C)CC[C@@H]3C)nc2)cs1 169698703 HUVBJUGVVNPMFP-STQMWFEESA-N 297.427 3.624 30 1 CHEF C/C1=C/CC(C)(C)[C@H](C#N)CC(=O)[C@H](C)[C@H](N(C)C)CC1 169291606 VFHGQHORACDSJR-BOROGLOUSA-N 290.451 3.808 30 1 CHEF N#Cc1c(-c2ccc(F)c(F)c2)[nH]c2cc([N+](=O)[O-])ccc12 587646199 WRJCLBNOHJZQTG-UHFFFAOYSA-N 299.236 3.893 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C)O)cc1 587905923 NBAKIEMHEKSXGJ-GFCCVEGCSA-N 286.758 3.802 30 1 CHEF C=CCC(C)(C)c1nc2c(Br)ccnc2[nH]1 587954292 NKTVTLXDBWRWLJ-UHFFFAOYSA-N 280.169 3.574 30 1 CHEF Cc1ccc(C(=O)/C=C\c2nc3c(Cl)ccnc3[nH]2)cc1 587967228 MQQJMRNIQVRMLJ-SREVYHEPSA-N 297.745 3.816 30 1 CHEF CCOc1ccccc1C/N=C(N)/C=C/c1ccccc1 13487823 BMMAFCODBPQTPZ-OUKQBFOZSA-N 280.371 3.656 30 1 CHEF C=CC[n+]1c(/C=C2/C=CC=CN2C)sc2ccccc21 20070428 HENMUUXAXAYFPG-UHFFFAOYSA-N 281.404 3.731 30 1 CHEF CC(=O)[C@@]1(C)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27728674 PSVGTAYPKIYITQ-HNONPPJISA-N 272.388 3.863 30 1 CHEF CCSC1=C(c2ccc(O)cc2)C(=O)c2ccc(O)cc21 28470583 LXQJMGMGYPBIBZ-UHFFFAOYSA-N 298.363 3.916 30 1 CHEF CCCC1=C2CC[C@]3(C)[C@H](O)CC[C@@H]3[C@@H]2CCC1=O 29481500 CKAXFBMBMCBWSW-WNOSKKOXSA-N 262.393 3.633 30 1 CHEF C=CCO/N=C1/CCCCCCCCCCC(=O)NCC1 103209184 FAMVZHLWKFYEEI-MNDPQUGUSA-N 294.439 3.966 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ncc(Cl)cc1O 587913027 FMCLZTYKHTTYJA-UHFFFAOYSA-N 294.137 3.502 30 1 CHEF COc1ccccc1NC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356408107 UZOQDLREUIMSED-BZNIZROVSA-N 271.360 3.626 30 1 CHEF C[C@]1(C=O)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@H]12 2356742837 FRVFQVWMCRNONW-QBPKDAKJSA-N 260.377 3.697 30 1 CHEF O=C1O/C(=N\c2ccc(Cl)cc2)C2=C1CCCC2 103284344 SXRYBRGSLQSIIS-SSZFMOIBSA-N 261.708 3.797 30 1 CHEF CC1=C(O)C(C)(C)c2oc(-c3ccccc3)cc(=O)c2C1=O 101025145 XJIODRRUXJULCG-UHFFFAOYSA-N 296.322 3.613 30 1 CHEF C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13 26652127 SISVKKMIVGWPLL-OTWHNJEPSA-N 283.415 3.637 30 1 CHEF C#C[C@@H]1CCC[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1 587485968 WKUXRFCKAWNJPE-YJYMSZOUSA-N 298.382 3.872 30 1 CHEF CC[n+]1c(C/C=N/c2ccccc2)oc2ccc(OC)cc21 169693156 DWXHUTGFYICHJQ-XDHOZWIPSA-N 295.362 3.694 30 1 CHEF CCO[C@H]1OC(O)=C(Cl)/C1=N/c1cc(C)ccc1C 5129412 PGGDNBPMNJGPSI-QXPQOBGOSA-N 281.739 3.735 30 1 CHEF C=CCn1c(O)c(/N=N\C(=O)OCC)c2ccccc21 6758064 FLEOLOUMHYISPH-NXVVXOECSA-N 273.292 3.773 30 1 CHEF CC(C)(O)/C=C\c1ccc2c(C[C@H]3OC3(C)C)c[nH]c2c1 13378298 RTTRQKKYMPTVOO-XITLMJRVSA-N 285.387 3.672 30 1 CHEF CN(C)CC/N=C1\c2ccccc2CSc2ccccc21 27088950 OPLXRHDMCYJUQH-VHEBQXMUSA-N 296.439 3.691 30 1 CHEF CCCCC#CC#C/C=C/CCCCCC[C@H](O)C(=O)O 58599319 WFODKHKPDSFNGB-FVNWOWOISA-N 290.403 3.526 30 1 CHEF CC(=O)C1=CC[C@H]2[C@@H]1CC[C@H]1[C@@H]3CC[C@H](O)CC3=CC[C@@H]12 255274888 WCOGCXNOODOZBU-HNKCEKSGSA-N 286.415 3.655 30 1 CHEF Cc1ccc(NC(=O)C=C2C(=O)[C@@]3(C)CC[C@H]2C3(C)C)cc1 2356318473 SJAXRTFNCRLXAP-DNVCBOLYSA-N 297.398 3.885 30 1 CHEF CC/C(C(=O)c1ccc(Cl)cc1)=C(/N)C(F)(F)F 103208037 YJRKBIQOTRZBQE-LUAWRHEFSA-N 277.673 3.708 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc2[nH]ncc12 587911025 FFXYQVVBDWZDJC-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@H]1C[C@@H]1C)CC2=O 587467175 DMOCIEMTHNUATR-MIUNTBIASA-N 299.370 3.618 30 1 CHEF C=CCc1ccc(O[C@H](C)[C@H](O)c2ccc(OC)cc2)cc1 2356519027 KPWABUXCSVLBQY-KUHUBIRLSA-N 298.382 3.925 30 1 CHEF C=C1[C@H]2CC[C@@H]([C@@]2(O)OC)[C@@]1(C)C1CCCCC1 2356769383 COUMZKHLEVRUHP-FPCVCCKLSA-N 250.382 3.504 30 1 CHEF CCCCCCCCCCCn1cc2c(=O)[nH]cnc2n1 44306349 YBHOTVLAXPSLHD-UHFFFAOYSA-N 290.411 3.650 30 1 CHEF C=C1CC[C@@H](C(C)C)/C=C/[C@](C)(O)CC[C@H]1OC(C)=O 85799353 MHWXPQSOABPGAA-YEFHAJKQSA-N 280.408 3.628 30 1 CHEF CCCCN1CCc2nc(C#Cc3ccccc3)sc2C1 96272982 STUYYHSINKTBAG-UHFFFAOYSA-N 296.439 3.701 30 1 CHEF N#Cc1ccc([C@@](O)(C2CCC2)C(F)(F)F)cc1Cl 653914389 SDXQMCKHQYIEIW-LBPRGKRZSA-N 289.684 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccnc1Cl 587903767 YOSLIECVSHJGQO-UHFFFAOYSA-N 278.138 3.797 30 1 CHEF Cc1sc(Nc2ccccc2[N+](=O)[O-])c(C#N)c1C 5582604 LONXKUMLSKYUAV-UHFFFAOYSA-N 273.317 3.888 30 1 CHEF C=CCOc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3 58533345 IYHHLLSUHOSSMN-MISYRCLQSA-N 297.442 3.940 30 1 CHEF CC(C)C1=CC(=O)C2=C3OC(=O)C4=C3[C@@](C)(CC=C12)CCC4 2356859464 SUVNZKPKTKQRDF-LJQANCHMSA-N 296.366 3.779 30 1 CHEF C=CCc1cccc2nc(C(C)(C)CSC)[nH]c12 586968492 FPLNVMBCNDHJCS-UHFFFAOYSA-N 260.406 3.932 30 1 CHEF CCc1cc(N)cc(C#Cc2cc(Cl)ccc2OC)c1 587904414 LEZYCLNRCKKJRJ-UHFFFAOYSA-N 285.774 3.893 30 1 CHEF COc1ccc(Cl)cc1C#Cc1csc(C=O)c1 587918784 IUQOQGNGEFBDRD-UHFFFAOYSA-N 276.744 3.622 30 1 CHEF C=CC[C@@]1(C(=O)OC)[C@H](Sc2ccccc2)C1(C)C 5963940 MADBTURQVRXFKX-CJNGLKHVSA-N 276.401 3.923 30 1 CHEF C=C[C@]1(C)Cc2c(O)ccc(OC)c2C[C@@H]1C(=C)C 15216544 PETYPULCQDOVJC-RHSMWYFYSA-N 258.361 3.884 30 1 CHEF endogenous,in-man C=CCSc1nnc2c(n1)-c1cccc3cccc-2c13 15952495 NFHZCGDXUNQCAC-UHFFFAOYSA-N 277.352 3.950 30 3 CHEF N#Cc1c(-c2ccccc2[N+](=O)[O-])noc1-c1ccccc1 209984240 HXQVQXOZKSYESZ-UHFFFAOYSA-N 291.266 3.788 30 3 CHEF Cc1nc2c[nH]c3nccc-3c2n1[C@H]1CC[C@H](CC#N)CC1 1857569261 OETPUWNRYNOSLM-JOCQHMNTSA-N 293.374 3.818 30 1 CHEF Cc1cccc(NN2C=N[C@@H](C)[C@@H]2c2cccc(C#N)c2)c1 29324518 XKHTUEOYBFNUKD-KBXCAEBGSA-N 290.370 3.667 30 1 CHEF CCc1cn(CCCO)c(CC)c1Oc1ccc(C#N)cc1 49047318 WZURIUYCIOUPEI-UHFFFAOYSA-N 298.386 3.659 30 1 CHEF COC(=O)CCCCCc1ccccc1/C=C/C(C)=O 95589914 BYTVKDVESHEQOK-OUKQBFOZSA-N 274.360 3.565 30 1 CHEF C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1cccc(Cl)c1 103199080 WHXIEJRFPFJGKS-ZWNOBZJWSA-N 278.783 3.703 30 1 CHEF C=CCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3 169309060 IYHHLLSUHOSSMN-RLLQIKCJSA-N 297.442 3.940 30 1 CHEF COc1ccc(Cl)cc1C#Cc1nccc(C)c1F 587917042 XZFGQLKXMXIIHR-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF C[C@]12CCC[C@]3(C)CC[C@H]1CC1=C(C(=O)O)[C@@H](C=O)C[C@]123 2356746952 CNFQLFURYJIQOH-HGBDLFLASA-N 288.387 3.583 30 1 CHEF C=C(C)C[n+]1cn(Cc2ccccc2)c2ccccc21 4868299 NVZPKZYDSVWVQG-UHFFFAOYSA-N 263.364 3.553 30 3 CHEF Cc1ccc(C)c2c1C/C(=C\c1ccccc1C(=O)O)C2=O 5541067 GEXNYJPCHTYAQV-NTEUORMPSA-N 292.334 3.824 30 1 CHEF C/N=C(\S)[C@@]1(c2ccc3ccccc3n2)CCCS1 26729977 AZVQGTWZBHYFMN-HNNXBMFYSA-N 288.441 3.915 30 1 CHEF CC1C/C(=C/c2ccncc2)C(=O)/C(=C\c2ccncc2)C1 33739662 VUTXFBWRJVXOIR-MZGHLJKDSA-N 290.366 3.943 30 1 CHEF CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](N)CO 59207451 RTQVJTLVVBJRJG-OJGSBXEYSA-N 297.483 3.700 30 1 CHEF in-vitro C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@@]2(CCC)[C@H](N)C=O 85544982 VTBWPFCNNQSZOA-ZMOHYTEUSA-N 275.436 3.557 30 1 CHEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cccc(C=O)c1C 587900876 VSWRXZQIJWAFIR-UHFFFAOYSA-N 284.742 3.869 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)ncn2C 587907613 PIFVKNYDISBTHC-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(F)c(C)c1 587917672 OEMUBAKDWLQSLG-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF CCCCCCCCc1cn(CCCC(=O)OCC)nn1 1772573107 SAHDBUIBUHAXNK-UHFFFAOYSA-N 295.427 3.524 30 1 CHEF C=C(C)[C@@H]1CC[C@]2(C)Oc3cc(O)cc(C)c3C[C@H]12 1857754319 BOWOHQXNBVRMES-LXZKKBNFSA-N 258.361 3.997 30 1 CHEF CC1=CC(=O)c2c(OC=CC(C)C)cccc2C1=O 2356401413 DDAFEEKLRGOMJG-UHFFFAOYSA-N 256.301 3.560 30 1 CHEF COC1=C[C@@H](C)c2c(c(OC)c3occ(C)c3c2C)C1=O 100266888 HVFFQTOJCIYENG-MRVPVSSYSA-N 286.327 3.888 30 1 CHEF COc1ccccc1/C=C/C(=O)c1c(OC)cccc1OC 29053506 QVWWYLCPAZHRPV-VAWYXSNFSA-N 298.338 3.609 30 1 CHEF N#Cc1cc(O)cc(-c2nc3cc(Cl)cc(F)c3[nH]2)c1 587191928 UJHMCEHYYQKFQT-UHFFFAOYSA-N 287.681 3.600 30 1 CHEF Cc1ccc2ncnc(Nc3ccc(C#N)cc3)c2c1 14944571 AXXCJNPBASXGLQ-UHFFFAOYSA-N 260.300 3.554 30 1 CHEF CCCCN(CC)CC#CCOc1ccc(Cl)cc1 103242476 ZEEJKDFLVSPYEN-UHFFFAOYSA-N 279.811 3.844 30 1 CHEF O=C[C@H]1c2ccccc2N2C=Cc3c([nH]c4ccccc34)[C@H]12 82047410 RSTIPJLMSSDIGB-KXBFYZLASA-N 286.334 3.996 30 1 CHEF C=C1CN2[C@@H]3CC[C@@H]2[C@H]1[C@@H](c1ccc(Cl)cc1)C3 195167559 SFVKEKBNXMUWFU-KLHDSHLOSA-N 259.780 3.846 30 1 CHEF Oc1ccc(/C=N/c2nc3ccccc3s2)cc1 433354 QUOYEPXINAMZHB-OQLLNIDSSA-N 254.314 3.753 30 1 CHEF CC(=O)Nc1cccc(/C(C)=N/N2[C@H](C)CCC[C@H]2C)c1 5844176 ICYXFEOBYMYULC-KXRGCRLFSA-N 287.407 3.632 30 3 CHEF C(#Cc1ccncc1)CCN1CC=C(c2ccccc2)CC1 1533847 VPUYNZMAEQVXFX-UHFFFAOYSA-N 288.394 3.613 30 1 CHEF Cc1cc(C)cc(/N=C/c2c(O)oc3ccccc3c2=O)c1 101678415 JHSISPBTBQJOGU-VXLYETTFSA-N 293.322 3.866 30 1 CHEF O=CCCCCC[C@@H](O)CCCCCCCCC(=O)O 34961736 VGISDMZERQFDDQ-HNNXBMFYSA-N 286.412 3.702 30 1 CHEF CCC1=C2CC[C@@]3(CC)[C@@H](O)CC[C@@H]3[C@@H]2CCC1=O 29476840 ZBYLVISPPYNXGG-TXCZRRACSA-N 262.393 3.633 30 1 CHEF Cc1cc(=NN=Cc2ccc(F)cc2)c2cc(F)ccc2[nH]1 253683678 QPKLWAMNDUSMEW-UHFFFAOYSA-N 297.308 3.689 30 1 CHEF C=CCc1cccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c12 586887057 SGFRXJSVBPJXIS-QLFBSQMISA-N 292.382 3.930 30 1 CHEF C#Cc1cccc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c1 586878899 BIBBMTRXOBCEBK-UHFFFAOYSA-N 288.137 3.913 30 1 CHEF C/C=C/C=C\C(=O)c1coc2cc([N+](=O)[O-])ccc12 587279997 XSPDCDJQAFXLSH-IAROGAJJSA-N 257.245 3.656 30 1 CHEF CNc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906726 PWTNYBQJQOTPAK-UHFFFAOYSA-N 271.747 3.790 30 1 CHEF C[C@]12CC[C@@H]3C[C@H](CCO)CC[C@H]3[C@@H]1CC[C@@H]2C#N 13603710 TYPZAXRTOQNDAJ-MHKQFDIHSA-N 261.409 3.751 30 1 CHEF CCCc1cc(-c2ccccc2C(F)(F)F)nc(C#N)n1 49016992 IJNQZOFEOIIHFT-UHFFFAOYSA-N 291.276 3.987 30 1 CHEF COC(=O)C[C@H]1CC=CC(=O)/C1=C(C)\C=C/c1ccccc1 238764431 AOUVDXTWQKSVNG-RDZLXRLQSA-N 296.366 3.725 30 1 CHEF Cc1ccc2[nH]c(C)cc(=NN=Cc3ccccc3F)c2c1 299809436 QPIBPCBEWUTXPA-UHFFFAOYSA-N 293.345 3.859 30 1 CHEF COC1=CC(=O)C(O)=C(C/C=C(\C)CCC=C(C)C)C1=O 299861919 MDUHETMFMHWBIR-XYOKQWHBSA-N 290.359 3.563 30 1 CHEF O=C(CCn1c2ccccc2c2ccccc21)OCCS 473127233 VFWSNBWNCKSUNQ-UHFFFAOYSA-N 299.395 3.658 30 1 CHEF N#Cc1c(-c2cccnc2)[nH]c2cc(Cl)c(F)cc12 587632237 HNGTZURPQNXKFO-UHFFFAOYSA-N 271.682 3.894 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(O)c1 587904709 UWMORMBWXSFKEM-UHFFFAOYSA-N 272.731 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1n[nH]c2c(C)cccc12 587912504 QLKKEUZTBFNEPU-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF COc1ccc(Cl)cc1C#Cc1nccc2[nH]ccc12 587912963 CUJZIDZXWFEGOZ-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF CN(C)c1ccc(/C=C/C=C/C(=O)c2ccccc2O)cc1 653806235 HDTLQGSXZCHBNK-DLYLGUBQSA-N 293.366 3.911 30 1 CHEF C=CCCCCCCCCCC=C1C[C@@H](CO)OC1=O 2356705144 XOPQVUWGWFRPQD-INIZCTEOSA-N 280.408 3.918 30 1 CHEF Cc1ccccc1-c1n[nH]nc1C1=CC(=O)CC(C)(C)C1 61921111 SKXRAWQAIDVUIW-UHFFFAOYSA-N 281.359 3.553 30 3 CHEF CCCCCCCCCCOC(=O)c1cnccn1 43352599 LBBKJTXVRSRGQS-UHFFFAOYSA-N 264.369 3.774 30 1 CHEF N#Cc1cccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c12 587083930 DBUWQCRSWWWMAZ-UHFFFAOYSA-N 294.745 3.563 30 1 CHEF O=C(C=CCCc1ccccc1)c1ccc(O)cc1 2356629586 KELZXQFUMCJJML-UHFFFAOYSA-N 252.313 3.764 30 1 CHEF COc1ccc(/N=C/c2[nH]c3ccccc3c2O)cc1 101654132 BKDDBUVLFGHNRQ-LICLKQGHSA-N 266.300 3.633 30 1 CHEF CCCCCCCCc1ccc2c(c1)C[C@@](N)(CO)CC2 142449040 DCJRFZFBACNUCL-LJQANCHMSA-N 289.463 3.768 30 1 CHEF COC(=O)c1ccc(-c2[nH]c3cc(F)ccc3c2C#N)cc1 587635037 GMRGQBPXTXVUMO-UHFFFAOYSA-N 294.285 3.632 30 1 CHEF CC#Cc1ccc(-c2ccc([C@@H](CO)OC)s2)s1 1772608694 WJHKDRUADSEGIX-LLVKDONJSA-N 278.398 3.528 30 1 CHEF N#Cc1ccc([C@@H](c2ccc3cc[nH]c3c2)n2ccnc2)cc1 40891776 CNVWLYDPQIBWKU-IBGZPJMESA-N 298.349 3.874 30 1 CHEF C/N=C(/C)Nc1cc(-c2ccccc2)nn1-c1ccccc1 64528198 XBDQNPNDADJTQC-UHFFFAOYSA-N 290.370 3.999 30 1 CHEF N#Cc1nc(Cl)cc2nc(-c3ccoc3C3CC3)[nH]c12 586900724 FFEWDYZDIBCYAC-UHFFFAOYSA-N 284.706 3.620 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ncc(Cl)cc1F 587917044 YGFQNOSRRVYRKM-UHFFFAOYSA-N 296.128 3.936 30 1 CHEF C[C@]12CC[C@@H]3[C@H](CC[C@@H]4[C@H]5O[C@H]5CC[C@@]43C)[C@H]1CC[C@@H]2O 61946706 KZPYFZKJJONAHZ-PGGCYVCVSA-N 290.447 3.767 30 3 CHEF C/C(=N/N)c1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1 5843549 KRBRNDLWTOCOTD-GRSHGNNSSA-N 296.330 3.529 30 1 CHEF CC(C)c1ccc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1 13834218 KLTAQAWMGBHNIH-ZZXKWVIFSA-N 298.338 3.823 30 1 CHEF Cc1nc2c(OCc3ccccc3)cccn2c1[C@@H](C)C#N 28002538 WSWVINGKKPEMFT-ZDUSSCGKSA-N 291.354 3.849 30 1 CHEF C[C@]12CCC(=O)C=C1CCC[C@H]2[C@@H](O)c1ccccc1 28389477 NUZXUYJMSDKMTH-BZSNNMDCSA-N 270.372 3.816 30 1 CHEF CCCCCCCC[C@H](OC(C)=O)[C@H]1CCCC(=O)O1 137173060 PENYLOVDTSDLIG-LSDHHAIUSA-N 284.396 3.764 30 1 CHEF N#Cc1nc(Cl)cc2nc(/C=C\c3ccsc3)[nH]c12 587025653 MAEYGXADNSKYKU-UPHRSURJSA-N 286.747 3.715 30 1 CHEF N#Cc1c(-c2ccc[nH]2)[nH]c2ccc(F)c(Cl)c12 587632558 JUHQMHIYZLYPFI-UHFFFAOYSA-N 259.671 3.827 30 1 CHEF CCOc1nc(C#Cc2cc(Cl)ccc2OC)cs1 587921210 XKIVRKHVOVXDRL-UHFFFAOYSA-N 293.775 3.604 30 1 CHEF C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1CCCO 1772597008 YDZWJVRMMJVPDR-LSDHHAIUSA-N 268.397 3.607 30 1 CHEF COc1cc(C)cc(Sc2cccc(N)c2C#N)c1 20474 RIZVXTYEBQZFCK-UHFFFAOYSA-N 270.357 3.609 30 1 CHEF C=C(C)CCN1C(=O)N[C@@H](c2ccccc2)C(C(C)=O)=C1C 38142390 ITAUGXQAPKTKFA-KRWDZBQOSA-N 298.386 3.582 30 1 CHEF N#Cc1cc(F)cc(C(=O)Nc2ccccc2Cl)c1 58591480 MHUQJCZOQSBWGU-UHFFFAOYSA-N 274.682 3.603 30 1 CHEF CCCCCCCCCC(=O)[C@H](O)c1ccc(O)c(O)c1 73168394 FJWMFUZMNKISGS-QGZVFWFLSA-N 294.391 3.841 30 1 CHEF S/C(=N/c1ccc(Cl)cc1)N/N=C/c1cccs1 137445539 VDXZZNFTMOINQC-RIYZIHGNSA-N 295.820 3.943 30 1 CHEF N#Cc1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1 587959966 JJIDWNOIEBZCMI-GJZGRUSLSA-N 273.339 3.781 30 1 CHEF N#Cc1nccc2c(Nc3ccccc3Cl)c(N)oc12 1857650036 PZJDWPOHOZQKNL-UHFFFAOYSA-N 284.706 3.679 30 1 CHEF CN(C)CCN=C1c2ccccc2C(C)(C)c2ccccc21 27077493 BSMHOEZTWQBOTE-UHFFFAOYSA-N 292.426 3.725 30 1 CHEF C[C@H]1CC(=O)C=C(Nc2ccc(Br)cc2)C1 45351815 DLDOUYWDWQHXFB-SECBINFHSA-N 280.165 3.744 30 1 CHEF COc1ccc(Cl)cc1C#CCc1ccc(C#N)cc1 587898467 KSLZPNIPFPBBMB-UHFFFAOYSA-N 281.742 3.814 30 1 CHEF CCCc1c(O)ccc2c1O[C@@](CC#N)(C(C)C)CC2=O 587471011 XTPATTTYUIMDEU-QGZVFWFLSA-N 287.359 3.618 30 1 CHEF CO[C@]1(C)CC[C@H]2O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(C)C 13298533 YJNLRCNFLREHBK-RHBQXOTJSA-N 252.398 3.785 30 1 CHEF COc1ccc(/N=C/c2c(O)[nH]c3ccccc23)cc1 13468124 KWGCWJOFSCJHJP-LICLKQGHSA-N 266.300 3.633 30 1 CHEF CNc1oc(-c2cccc(Cl)c2Cl)nc1C#N 169345934 DGGBONAICBOTBD-UHFFFAOYSA-N 268.103 3.562 30 1 CHEF O=C1C(Br)=Cc2c(Cl)sc(Cl)c21 1864371 ZXVRGUHEUKLWPK-UHFFFAOYSA-N 283.961 3.987 30 1 CHEF C=C1C[C@@H]2C=C[C@@H](C[C@]3(COC)[C@@H]1CC3(C)C)[C@@]1(C)O[C@@H]21 85547316 BOGXZPIAGAAAND-XGYAJUMLSA-N 288.431 3.975 30 1 CHEF biogenic,in-vitro N#Cc1cc(-c2nc3cc(Cl)c(F)cc3[nH]2)ccc1O 587188719 TWYLTSTZTAXYGX-UHFFFAOYSA-N 287.681 3.600 30 1 CHEF C=C(C)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818250 HAMBGUWLYAOCSP-OQPBUACISA-N 284.172 3.740 30 1 CHEF CC(=NCc1ccccn1)C1=C(O)C[C@H]2[C@@H]1C2(C)C 2356810868 BCFUBANBMGBWHF-WFASDCNBSA-N 256.349 3.531 30 1 CHEF CCCC[C@@]12CCC(=O)C(C)=C1c1ccc3n[nH]nc3c1C2 34004011 VOKUMQGNXZJKDV-SFHVURJKSA-N 295.386 3.827 30 1 CHEF CC(C)(C)C1CSC(C2=C[C@H](N=N)C=CC2=O)SC1 49803709 NXRFTOLCCMRGES-RUETXSTFSA-N 296.461 3.920 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)cc1O 587915965 XZLKSSDHBMISBC-UHFFFAOYSA-N 294.684 3.732 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C)cccc1N 587901724 PAMHHPLVOMEPTD-UHFFFAOYSA-N 271.747 3.639 30 1 CHEF CC1(C)CCC[C@@]2(C)C1=CC(=O)c1cc(O)c(O)cc12 200699057 CVNDXNSJLFWNLK-QGZVFWFLSA-N 272.344 3.688 30 1 CHEF COc1ccc(C=CN=C(SC)SC)cc1 2356731030 SRBSLXUYPCRCIY-UHFFFAOYSA-N 253.392 3.748 30 1 CHEF C=C1C(=O)O[C@H](CCc2ccccc2)[C@@H]1CCCC 299828243 MGIFULATGKBQJN-HZPDHXFCSA-N 258.361 3.907 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccnc2[nH]c(C)cc12 587911183 MOALHOXOWIUXHD-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF Cc1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1F 202394775 YUNISFPCLIYKQL-UHFFFAOYSA-N 294.285 3.648 30 1 CHEF CCSC(=O)OC/C=C(\C)CC[C@H]1OC1(C)C 29324876 KCRMLSFWSQXHGA-RJCSOLBVSA-N 258.383 3.780 30 1 CHEF N#Cc1cc(C(=O)c2cccnc2)n2c1ccc1ccccc12 34058523 LQINEASORXZVTJ-UHFFFAOYSA-N 297.317 3.590 30 1 CHEF CCCCCCCOc1nn2cnnc2c2ccccc12 59046176 VOMPPMURBACWLU-UHFFFAOYSA-N 284.363 3.627 30 1 CHEF C=CCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C 100871253 VSYYZPACPYZMFH-ZMYBRWDISA-N 285.431 3.883 30 1 CHEF C[C@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)s1 103180962 JNUIBNQPDGHESC-IUCAKERBSA-N 284.812 3.765 30 1 CHEF C=CC[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587811457 GGCFDGBYSJZNCR-OTYXRUKQSA-N 298.199 3.914 30 1 CHEF Fc1cccc(F)c1C#Cc1cncc2ccccc12 1857773258 YYCITVCFCBWZFO-UHFFFAOYSA-N 265.262 3.913 30 1 CHEF C/N=C(S)\N=N\C1=C(O)c2cccc3cccc1c23 3229031 KRWQZIWIXGPFKD-WUKNDPDISA-N 269.329 3.905 30 1 CHEF CCOC(=O)c1ccccc1/N=C/CC(=O)c1ccccc1 169691646 WIZDICIBTLKOBC-CPNJWEJPSA-N 295.338 3.839 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2cc(O)[nH]c12 587911686 MTUFGNOIEXJVBR-UHFFFAOYSA-N 297.741 3.935 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(F)ccc(F)c1O 587914694 GHXXEFVLKHSOFX-UHFFFAOYSA-N 294.684 3.732 30 1 CHEF C=C[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)N(C)C 205919 PRPAOBBQWJCLNH-ROUUACIJSA-N 279.383 3.769 30 3 CHEF CC1(O)C[C@H]2CC[C@H](C1)N2c1ccc(C#N)c2ccccc12 101634680 XYPBJIBUDRIKSD-HUUCEWRRSA-N 292.382 3.594 30 1 CHEF O=C1/C(=C\c2c[nH]c3ccccc23)Nc2ccccc21 106008006 BCLNVIMWEDWVSK-CXUHLZMHSA-N 260.296 3.817 30 1 CHEF N#Cc1ccc2c([C@H]3C[C@H]3CN3CCCC3)cccc2c1 28960359 QBJJPNRNLRBFDP-LPHOPBHVSA-N 276.383 3.911 30 1 CHEF CCCC[C@@H](C)C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2356812351 GFEBASDTOPBCBE-SNVBAGLBSA-N 294.311 3.727 30 1 CHEF N#Cc1ccc(OC/C=C/c2ccccc2)cc1C#N 87723542 HWZWTQAGSPYDRR-QPJJXVBHSA-N 260.296 3.522 30 1 CHEF C#CCOc1cccc(C(=O)/C=C/c2ccc(OC)cc2)c1 45358115 PZEUGYVUNXANDM-FMIVXFBMSA-N 292.334 3.603 30 1 CHEF CCOc1ccccc1C(=O)/C=C/c1ccc2c(c1)OCO2 299856449 BYJOPQIQXYMRRC-VQHVLOKHSA-N 296.322 3.710 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccn2c(C)ncc2c1 587912473 JFICGFAFHFYQPJ-UHFFFAOYSA-N 296.757 3.705 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(O)n1 587910638 LIYJJTHREVNCFG-UHFFFAOYSA-N 294.137 3.502 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C[C@@H](C)N)c1 587904590 RDLNXELSXHTDMZ-CYBMUJFWSA-N 299.801 3.638 30 1 CHEF CCCCCCCc1[nH]c2ccccc2c(=O)c1CO 169308224 LATVYYDUEUNGQX-UHFFFAOYSA-N 273.376 3.533 30 1 CHEF CC[C@@H](C)[C@@H]1c2c(-c3ccccc3)n[nH]c2OC(=N)[C@@H]1C#N 169689886 LOLDPVOFIMUNFU-RTXFEEFZSA-N 294.358 3.716 30 1 CHEF C=CCN1C(=O)/C(=C/c2ccccc2)N=C1SC/C=C/C 6004086 LNGXYUISTHXZBI-LROUIXOYSA-N 298.411 3.721 30 1 CHEF C=CC(C)(C)[C@@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1 103167246 AYAGCFKIPFTAFO-FZMZJTMJSA-N 290.794 3.869 30 1 CHEF C[C@@]1(c2ccccc2)CC2=C(O1)C(=O)c1ccccc1C2=O 59289074 DNBCCGGESQQAPH-IBGZPJMESA-N 290.318 3.655 30 1 CHEF CCCCCCCCCC[C@@]1(O)CCOC(=O)C1 43411728 HYUBWWJKWOLQAZ-OAHLLOKOSA-N 256.386 3.585 30 1 CHEF C#CCC1(c2nc3cccc(C#N)c3[nH]2)CCCCC1 586880055 YCLMREWTBMJZHW-UHFFFAOYSA-N 263.344 3.660 30 1 CHEF CC#CCCCCCCCc1nc2ccc(OC)nc2[nH]1 587957328 XLIUSSVNNAJDPZ-UHFFFAOYSA-N 285.391 3.873 30 1 CHEF CCn1cc(/C=C\C(=O)c2coc3ccccc23)c(C)n1 587280708 UDLIKTDUTOZQLH-HJWRWDBZSA-N 280.327 3.854 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(N)ccc1S 587919244 WBZNPJAOFJDKHN-UHFFFAOYSA-N 289.787 3.619 30 1 CHEF O=C1Nc2cccc(F)c2[C@](C#CC2CC2)(C(F)(F)F)O1 6567300 PQKFTGAJMHDMRH-CYBMUJFWSA-N 299.223 3.559 30 1 CHEF CC(C)=CCC/C(C)=C\C(=O)c1cc(O)ccc1O 100371547 GUDWMKNWJMHSCP-XFXZXTDPSA-N 260.333 3.973 30 1 CHEF biogenic,in-vitro CC[C@](O)(c1ccc(C#N)c(Cl)c1C)C(F)(F)F 653873498 QTDRVPQRKBGOSH-NSHDSACASA-N 277.673 3.680 30 1 CHEF N#CCCC[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963097064 FHLJIHITPBPPLS-HOCLYGCPSA-N 258.340 3.581 30 1 CHEF C#CCN1CCC(CCc2cccc(C(F)(F)F)c2)CC1 1857591604 JCBDGKMIXGDXFQ-UHFFFAOYSA-N 295.348 3.983 30 1 CHEF N#CN/C(=N\C1CCCC1)Nc1cc(Cl)cc(Cl)c1 13580119 ADPHUEUOZLWSDR-UHFFFAOYSA-N 297.189 3.775 30 1 CHEF C[C@@H]1[C@H]2CCC3=CC(=O)C=C[C@@]3(C)[C@@H]2CC[C@@]1(C)C(=O)O 27721046 YQCXFQRUVLISPY-WGSUBKMSSA-N 288.387 3.605 30 1 CHEF O=C(/C=C/c1ccc(F)c(F)c1F)c1ccccc1O 64512692 XRSQHBWSHUVDDN-SOFGYWHQSA-N 278.229 3.706 30 1 CHEF CCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1 139346953 XSRZSWRGJARYET-DHZHZOJOSA-N 268.312 3.687 30 1 CHEF CC(=O)C(=C/C=C/c1ccc(Br)cc1)C(C)=O 169323947 UDJPDBLVKFDQRC-ONEGZZNKSA-N 293.160 3.567 30 1 CHEF CCc1ccc2nc(-c3ccc(C)c(C#N)c3)[nH]c2c1 587189170 ZZIQYFBHGXFFQQ-UHFFFAOYSA-N 261.328 3.972 30 1 CHEF C#CCC(C)(C)C(=O)c1coc2cc([N+](=O)[O-])ccc12 587279594 NBMNRIPEQSDLNL-UHFFFAOYSA-N 271.272 3.573 30 1 CHEF CCCc1c(O)ccc2c1OC1(CCC(C#N)CC1)CC2=O 587469998 RPJODGBDQGOSQB-UHFFFAOYSA-N 299.370 3.762 30 1 CHEF C=CC(C)(C)c1nc2cccc(OC(F)(F)F)c2[nH]1 587954222 JEVKNTAXDMLXTR-UHFFFAOYSA-N 270.254 3.925 30 1 CHEF Cc1cccc2c3ccc4c(c3n(C)c12)C(=O)C=CC4=O 1630773 HWLUVKAIGDZJOH-UHFFFAOYSA-N 275.307 3.575 30 1 CHEF CC1(C)OC(/C=C/c2ccc(Br)cc2)=CC1=O 28217877 UBOMPXBJGKIYMV-VMPITWQZSA-N 293.160 3.724 30 1 CHEF CC(=O)C1=C(O)[C@](C)(C/C=C/c2ccccc2)SC1=O 100846921 AXNGUQGPYWGCCT-FSNWXROXSA-N 288.368 3.523 30 1 CHEF CC1=CC(C)(C)C(O)=C(C(=O)/C=C/c2ccccc2)C1=O 155040714 KIZIGAFCOAZERX-MDZDMXLPSA-N 282.339 3.636 30 1 CHEF Cc1nc(C#Cc2ccc(N3[C@H](C)CC[C@H]3C)nc2)cs1 169698705 HUVBJUGVVNPMFP-CHWSQXEVSA-N 297.427 3.624 30 1 CHEF C#CCC1(c2nc3cc(Cl)ncc3[nH]2)CCCCC1 586877612 GYGMDLMVHJEUAY-UHFFFAOYSA-N 273.767 3.837 30 1 CHEF Cc1cccc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c1 587637765 ICVGYJZULNXVEY-UHFFFAOYSA-N 276.295 3.713 30 1 CHEF CC1=C/C(=N/Nc2ccc3ccccc3c2)C=CC1=O 12725855 DQBFVQLFPJDVGF-OBGWFSINSA-N 262.312 3.693 30 3 CHEF O=C(/C=C/c1ccccc1)CCNc1ccccc1 27441207 KSTFKDKYTUSHPJ-VAWYXSNFSA-N 251.329 3.771 30 1 CHEF CC(=O)O[C@H]1C[C@@H](C)[C@]2(CC=C(C)C(=O)C2)[C@H]1C(C)C 85874214 LDEHIZSFHFOEKN-ISWURRPUSA-N 278.392 3.526 30 1 CHEF in-man O=C(/C=C/C=C/c1cccc(O)c1)/C=C/c1cccc(O)c1 169348545 BVAXPPCFBCMRSU-ZILRBQDHSA-N 292.334 3.950 30 1 CHEF C[C@@H]1C[C@@H](N=O)c2ccc(-c3ccc(C#N)n3C)cc21 169722298 GFXPXTYNQPOOCR-MEBBXXQBSA-N 265.316 3.878 30 1 CHEF Cc1ccc(-c2cc(/N=C3/NC(=O)CS3)cs2)cc1 299858053 GCGZFGXJCBFWSR-UHFFFAOYSA-N 288.397 3.574 30 1 CHEF C#CCC1(c2nc3ccc([C@@H](N)N=O)cc3[nH]2)CCCCC1 586877484 BAXLUBJOKCDPPV-HNNXBMFYSA-N 296.374 3.512 30 1 CHEF CCn1ncc(/C=C/C(=O)c2coc3ccccc23)c1C 587280453 FUGCJUCNPAGKAU-CMDGGOBGSA-N 280.327 3.854 30 1 CHEF C=C[C@@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587815002 XMNJXUOUONDUGJ-OTYXRUKQSA-N 298.199 3.914 30 1 CHEF O=C1C(=Cc2c[nH]c3ccccc23)Nc2ccccc21 2356415146 BCLNVIMWEDWVSK-UHFFFAOYSA-N 260.296 3.817 30 1 CHEF CC(=O)O[C@H]1C[C@H](C)[C@]2(CC=C(C)C(=O)C2)[C@H]1C(C)C 85874217 LDEHIZSFHFOEKN-OSMBCOQSSA-N 278.392 3.526 30 1 CHEF in-man CC1(C)[C@@H]2C[C@H]1C(/C=C/c1ccc(O)cc1)=CC2=O 96931814 ZVPRESPUKDYCJI-STJXIEADSA-N 254.329 3.577 30 1 CHEF CC[C@]1(C)C[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 586891397 QUJMCXMTMNDNTF-LKFCYVNXSA-N 259.740 3.992 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)ncc1F 587917909 VICLKVTXWFOGSG-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF N#Cc1cccc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc12 587072244 PNJRZESNDJKOEU-UHFFFAOYSA-N 295.729 3.513 30 1 CHEF C[C@@H]1C[C@@H]1[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587509141 XSYNPWSBBVKVFV-GFJSAUFNSA-N 295.382 3.839 30 1 CHEF COc1ccc(Cl)cc1C#Cc1csc(CC#N)c1 587919076 RKBNAKNJAIKVDH-UHFFFAOYSA-N 287.771 3.876 30 1 CHEF N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21 1857652035 IYCVDWLKOJSHFP-CAPFRKAQSA-N 280.371 3.988 30 1 CHEF CCCCCCC[S@@](=O)c1ccccc1OC(C)=O 43394253 QZSZKXSUVKTXKP-IBGZPJMESA-N 282.405 3.690 30 1 CHEF CCCCCCCCC#CC#C[C@H]1O[C@H]1CCCC(=O)O 49872230 XLDNBXDVNANPCY-SJORKVTESA-N 290.403 3.766 30 1 CHEF in-vivo CC(=O)OC/C(=C\c1ccccc1)C(=O)c1ccccc1 103275442 LNEMXHCZYOPYLH-SFQUDFHCSA-N 280.323 3.516 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](C)O)cc1 587905924 NBAKIEMHEKSXGJ-LBPRGKRZSA-N 286.758 3.802 30 1 CHEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OCCC)[C@H]12 2356767036 MAJLUSFFALGPAB-BBWFWOEESA-N 290.403 3.956 30 1 CHEF CCCC[C@@H](C=O)NC(=O)OC(C)(C(C)C)C(C)C 27099193 XDIMDHJDEJQHDU-ZDUSSCGKSA-N 271.401 3.541 30 1 CHEF CCCCCc1ccc(/C(C/C=N/OC)=N\OC)cc1 42892201 BRWPLTMIQHXSBZ-ARGJOIDYSA-N 276.380 3.792 30 1 CHEF COc1cc(O)c(C(=O)/C=C/c2cccc(C)c2)c(OC)c1 45260961 PJZUBTYSDRPKIN-BQYQJAHWSA-N 298.338 3.614 30 1 CHEF CCCCc1cccc(C#Cc2cccc(C#N)c2)n1 84688286 AFBPMPLJMLNEHH-UHFFFAOYSA-N 260.340 3.696 30 1 CHEF C/C(=N\OCCOC(=O)C(C)(C)C)c1ccc(Cl)cc1 169332858 KWGPVFRAIYAYRD-GZTJUZNOSA-N 297.782 3.670 30 1 CHEF CCc1[nH]c(C#N)cc1C#Cc1cc(Cl)ccc1OC 587903363 DCTLMYNRUWABTJ-UHFFFAOYSA-N 284.746 3.511 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)=O)o1 587912771 YGECYGGYKBFHRR-UHFFFAOYSA-N 274.703 3.544 30 1 CHEF CC=CC=CC=CC(=O)CC=C1CC=C(O)[C@H](OC)C1 2356633163 ZQBNQZDFEFCJBP-QGZVFWFLSA-N 274.360 3.811 30 1 CHEF N#Cc1ccc([C@H]2CN3CCC[C@@H]3c3ccccc32)cc1 26671348 MEFHMLXHQQALTE-RTBURBONSA-N 274.367 3.841 30 1 CHEF O=C(/C=C/c1ccc2nonc2c1)c1ccc(Cl)cc1 45300960 CSZGHDLIJRWTNI-KRXBUXKQSA-N 284.702 3.772 30 1 CHEF C=C1CCC[C@@]2(C)[C@@H]3C[C@H]4[C@H]5C(=O)[C@@]3(CC[C@H]12)C(=O)[C@@]45C 101082773 CXXFJAISFVBETD-DVHZXHDHSA-N 284.399 3.553 30 1 CHEF CC(C)C[C@@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1 103173907 JJHBARIXUKVKRV-YPMHNXCESA-N 278.783 3.703 30 1 CHEF CCC1=C[C@@](CC)(C[C@@H](C=CC(C)=O)CC)OC1=O 2356728948 YKBFZCLRVPKNRE-CZUORRHYSA-N 264.365 3.590 30 1 CHEF C#CC=CC[C@@H]1CC[C@@H]2[C@H](CC=CC#C)CCC[C@H]2N1 2356752225 SDLIYKTUOJRBTB-NCXUSEDFSA-N 267.416 3.682 30 1 CHEF CC(=O)Nc1cccc(/C(C)=N/N2[C@@H](C)CCC[C@@H]2C)c1 5844166 ICYXFEOBYMYULC-ZPDPUCANSA-N 287.407 3.632 30 3 CHEF CCO/N=C/Nc1cc(Cl)c(OCC)c(OCC)c1 103195991 ZNFXGLIKDOEVFV-UHFFFAOYSA-N 286.759 3.529 30 1 CHEF C=C(C=C[C@H](CCC(=O)O)C(C)C)CCC(C)=O 2356635546 BPCRVQOBIAIVSF-CQSZACIVSA-N 252.354 3.605 30 1 CHEF CC1(C)C[C@]2(C)O[C@@H]2[C@]2(C1)N=NC(=Nc1ccccc1)O2 253677820 MFTSRMJYWLCCSA-VBNZEHGJSA-N 285.347 3.830 30 3 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C#N)c1OC 587900562 RBUUYKOGOFYTSD-UHFFFAOYSA-N 297.741 3.629 30 1 CHEF O=C1Nc2ccccc2/C1=C\C(=O)c1cccc(Cl)c1 1857770337 VACBNLGJAQMVJK-UKTHLTGXSA-N 283.714 3.558 30 1 CHEF Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)C(=O)N2 13860675 NIOCARGZGKGNDA-UHFFFAOYSA-N 282.368 3.825 30 1 CHEF C[C@]12CC[C@H]3C[C@@H](CCO)CC[C@H]3[C@@H]1CC[C@@H]2C#N 27518925 TYPZAXRTOQNDAJ-IZKTWJBDSA-N 261.409 3.751 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2ncn(C)c12 587911794 RSHMJDPAOKMTRH-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF Cc1sc2c(c1C)CCN[C@H]2c1cc(F)cc(C#N)c1 963007088 GICWEKACEFGPQR-HNNXBMFYSA-N 286.375 3.611 30 1 CHEF COc1ccc2c(c1)CCC(=Cc1cccnc1Cl)C2=O 1857583052 FFTPFVAMHFZYNY-UHFFFAOYSA-N 299.757 3.956 30 1 CHEF C=C1c2[nH]c3ccccc3c2CN2CC[C@H]1C(=CC)C2 2356639292 LCVACABZTLIWCE-CQSZACIVSA-N 264.372 3.963 30 1 CHEF CCCCCC=CC(=O)CCC[C@@H]1C[C@H]2O[C@@H]2CCCN1 2356655238 CFZBYEMAQOZSHS-KBAYOESNSA-N 293.451 3.772 30 1 CHEF Cc1ccc2/c(=N\N=C\c3cccc(F)c3)cc(C)[nH]c2c1 45325133 IBKYPQFKRWCZBR-RGVLZGJSSA-N 293.345 3.859 30 1 CHEF Oc1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1 95585648 ZGJSPYHVJZJHKD-WOJGMQOQSA-N 255.361 3.780 30 1 CHEF Cc1cc(Cl)ccc1C#Cc1nc2cncc(C)c2[nH]1 587066696 FSWIOHNREJLGGN-UHFFFAOYSA-N 281.746 3.628 30 1 CHEF N#Cc1ccc2c(C(=O)Cc3ccccc3)coc2c1 587279132 NTWGNPGWYRTUNP-UHFFFAOYSA-N 261.280 3.730 30 1 CHEF N#Cc1ccc(-c2nc3ccc4ncccc4c3[nH]2)cc1F 587143203 LXVWERYPJHWIGJ-UHFFFAOYSA-N 288.285 3.789 30 1 CHEF Oc1ccccc1/C=N/N=C\C=C/c1ccccc1 6060517 BFTRWEAEANFJBK-JNRBZCMBSA-N 250.301 3.510 30 1 CHEF Cc1c/c(=N\N=C\c2ccc(F)cc2)c2cc(F)ccc2[nH]1 45302916 QPKLWAMNDUSMEW-KEBDBYFISA-N 297.308 3.689 30 1 CHEF N#Cc1cccc(C2(CC(=O)O)C3CC4CC(C3)CC2C4)c1 72318592 DFDMKJOFONGPBX-UHFFFAOYSA-N 295.382 3.727 30 1 CHEF O=C(CCCc1ccc(-c2ccccc2)cc1)OC[C@H]1CO1 84614946 VYMCTNRLTPNOHK-GOSISDBHSA-N 296.366 3.618 30 1 CHEF C=C1C(=O)O[C@@H](CCc2ccccc2)[C@@H]1CCCC 299828234 MGIFULATGKBQJN-CVEARBPZSA-N 258.361 3.907 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(O)c1F 587916472 MQSSIWWPJHPIBE-UHFFFAOYSA-N 294.684 3.732 30 1 CHEF CCCCCCC[C@H]1Cc2c(C)c(O)cc(O)c2C(=O)O1 2356723637 PLJYMTQRTVQXHS-LBPRGKRZSA-N 292.375 3.848 30 1 CHEF C/C(O)=N\c1ccccc1-c1cccc2nccn12 61907572 CZFGOMWTSNCXBG-UHFFFAOYSA-N 251.289 3.609 30 3 CHEF C[C@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]21 11592933 GYXFOOCGIVDNFH-WXAWUHKGSA-N 286.415 3.943 30 1 CHEF N#Cc1cc(O)cc2ccc(-c3ccc(O)c(F)c3)cc12 13645156 NICMQGUSJRULBD-UHFFFAOYSA-N 279.270 3.929 30 1 CHEF O=S(=O)(O)c1ccc2cc(N=C3C=CCC=C3)ccc2c1 58638341 WXUMRSOAQINBNG-UHFFFAOYSA-N 299.351 3.675 30 1 CHEF in-vitro CC(/C=C\c1ccccc1)=C1\C(=O)C=CC[C@@H]1CC(=O)O 238785891 QDGKUOLRLQPBCX-KDBDJCHZSA-N 282.339 3.636 30 1 CHEF C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12 653764442 HTDIOUCPOHFDQH-UHFFFAOYSA-N 254.377 3.693 30 1 CHEF CC(=O)C=CC=C(C)C=C[C@H]1C(C)=C[C@H](O)CC1(C)C 2356380915 VFISUJDCZMSIKT-IRXDYDNUSA-N 274.404 3.987 30 1 CHEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C=CC(=O)O 2356510327 VJFQWFRGXBGQMI-MJEQTWJJSA-N 276.376 3.605 30 1 CHEF CCC(C)(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1 13822067 AZFGYLUGPNIBDD-UHFFFAOYSA-N 256.353 3.515 30 1 CHEF Cc1ccc2[nH]c(C)c/c(=N\N=C\c3ccccc3F)c2c1 45195400 QPIBPCBEWUTXPA-RGVLZGJSSA-N 293.345 3.859 30 1 CHEF C/C(=C\C(=O)c1ccc(Oc2ccccc2)cc1)C(=O)O 169718348 MBKFFAMPHCQSCK-VAWYXSNFSA-N 282.295 3.693 30 1 CHEF CCCCCCC[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 299832575 JVQSZVMAHXUJJL-GFCCVEGCSA-N 278.348 3.792 30 1 CHEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@@H](C#N)CCCC1(C)C 587387462 PZEHLWGHQWDQGZ-XIKOKIGWSA-N 298.386 3.631 30 1 CHEF CC(=O)c1ccc(OC[C@@H](C)Oc2ccc(C#N)cc2)cc1 358330 ZPPJKWQNOLVZRP-CYBMUJFWSA-N 295.338 3.607 30 3 CHEF C#CCc1c(Cl)cc(N/C=N/OC(C)C)cc1Cl 103181657 JVWARVSGJLYXIC-UHFFFAOYSA-N 285.174 3.949 30 1 CHEF C#CC#CCC=CCCCCCC=CC(=O)NCC(C)C 2356469767 ABSLRBKEGBEWJT-UHFFFAOYSA-N 285.431 3.848 30 1 CHEF Clc1cccc2nc(C#Cc3cccnc3)ccc12 95586160 FIJZCWJRABETRW-UHFFFAOYSA-N 264.715 3.683 30 1 CHEF C=C1CC[C@H](O)[C@@H]2CC[C@@H]3C(C(C)C)=CC[C@]3(C)C[C@]12O 621430970 WHPIJEIPUPTQGU-SPOLIRPYSA-N 290.447 3.837 30 1 CHEF Cc1c(C#N)ccc([C@](O)(C(C)C)C(F)(F)F)c1C 653858612 JQSOFDXIGDBUMX-CYBMUJFWSA-N 271.282 3.581 30 1 CHEF Cc1cc(C)c2nc(-c3ccc(F)cc3C#N)[nH]c2c1 587159314 XRVHBCXWSDDHJB-UHFFFAOYSA-N 265.291 3.858 30 1 CHEF Fc1cc2[nH]c(C#Cc3ccccc3)nc2cc1Cl 587953633 OBHUCXIFCNZVRQ-UHFFFAOYSA-N 270.694 3.755 30 1 CHEF C#CCOc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1 587563508 IJWNZUANZUILKY-UHFFFAOYSA-N 282.730 3.895 30 1 CHEF N#Cc1cc(O)cc2ccc(-c3ccc(O)cc3)cc12 13645152 HUOCEVUZDQCOIE-UHFFFAOYSA-N 261.280 3.790 30 1 CHEF Cc1ccsc1-c1c(C#N)c(N)nc2c1CCCCC2 34941060 IPVHOLRNCPIJMG-UHFFFAOYSA-N 283.400 3.841 30 1 CHEF C[C@H]1[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]2CC[C@@]1(C)C(=O)O 40511733 YQCXFQRUVLISPY-RGUJUZJBSA-N 288.387 3.605 30 1 CHEF C=CCc1cccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c12 587092762 GUFGOTANNVSTPZ-UWVGGRQHSA-N 266.266 3.957 30 1 CHEF CCc1ccncc1C#Cc1cc(Cl)ccc1OC 587909855 AUDDKXHLFVBPRP-UHFFFAOYSA-N 271.747 3.706 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ncc(C)cc1C 587910612 KGRZWYXRJFBCLP-UHFFFAOYSA-N 271.747 3.760 30 1 CHEF C=C1c2[nH]c3ccccc3c2C[C@H]2N3CC[C@]12/C(=C\C)C3 1857535845 GDALDQSNXZQYAT-BASMEKKFSA-N 276.383 3.758 30 1 CHEF C[C@H](O)CCCCC=CC#CC#CC=CC=CCl 2356759310 BOMJGLVMBIPNNR-INIZCTEOSA-N 262.780 3.799 30 1 CHEF Cc1c/c(=N/N=C\c2ccccc2F)c2cccc(C)c2[nH]1 64585902 JHWARWLYQFOPNT-JAIQZWGSSA-N 293.345 3.859 30 1 CHEF C=C[C@H](O)C=CC#CC[C@H]1O[C@@H]1CCCCCCC 2356730691 AOXSLJSDFVRCQA-GVDBMIGSSA-N 262.393 3.611 30 1 CHEF COC(=O)C[C@H]1CC=CC(=O)/C1=C(C)/C=C\c1ccccc1 238764417 AOUVDXTWQKSVNG-RYURCTTFSA-N 296.366 3.725 30 1 CHEF CC(C)(C)Cc1[nH]c2cccc([N+](=O)[O-])c2c1C#N 587647079 OWNYKEAYIZVMQO-UHFFFAOYSA-N 257.293 3.536 30 1 CHEF CCOc1cc(C)c2c(c1C(C)C)C=C(C)C(=O)C2=O 1772619460 LECDKZLBZQTTDL-UHFFFAOYSA-N 272.344 3.686 30 1 CHEF Cc1ccc(/N=C/c2coc3ccccc3c2=O)c(O)c1 1772588597 GHXMBKCCIZHEPH-GIJQJNRQSA-N 279.295 3.558 30 1 CHEF O/N=C(\Cc1ccccc1)c1nc2ccc(Cl)cc2o1 1857757791 VENAVMCFNBAOAL-QGOAFFKASA-N 286.718 3.902 30 1 CHEF C[C@@H]1CC(=O)C=C(Nc2cccc(Br)c2)C1 40980003 ZMXDWRSDXWUWMK-VIFPVBQESA-N 280.165 3.744 30 1 CHEF Cc1ccc(/N=C/[C@H]2Sc3ccccc3NC2=O)cc1 169688896 ATNUEDOEKGHJJL-ZXMBATIKSA-N 282.368 3.810 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3ccc(F)cc3[nH]2)c1 587188342 QHIWCIPWTLXZSG-JTQLQIEISA-N 265.291 3.996 30 1 CHEF Cc1cncc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c12 587188857 WIMAFNAQQNQQHN-SNVBAGLBSA-N 262.316 3.560 30 1 CHEF CSc1ccc2nc(-c3cc(O)cc(C#N)c3)[nH]c2c1 587191481 PUDUTQDUTHDSMA-UHFFFAOYSA-N 281.340 3.529 30 1 CHEF CCCc1c(O)ccc2c1O[C@](C1CC1)([C@@H](C)C#N)CC2=O 587467571 FDPUXHUTRRMLDO-VOJFVSQTSA-N 299.370 3.618 30 1 CHEF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CC[S+](C)C)O2 3931102 GINIVJOATIXUPY-KRWDZBQOSA-O 295.468 3.669 30 1 CHEF C#C[C@]1(O)CC[C@H]2[C@@H]3C=Cc4cc(O)ccc4[C@H]3CC[C@]21C 27639421 CLXHHBFTRYNQBO-OBKDMQGPSA-N 294.394 3.693 30 1 CHEF C=C(O)[C@H]1NC[C@@H](/C(C)=C/C=C/[C@@H](C)C(=C)O)[C@H]1C(=C)O 100777092 LQWRAFCAHSCBDJ-XQSVSYCQSA-N 291.391 3.544 30 1 CHEF C=CC[C@H]1CCCC[C@]12NCCc1c2c(C(C)C)nn1C 962920164 LOBJCYUIESDRNZ-KSSFIOAISA-N 287.451 3.651 30 1 CHEF CCCCCCCCn1nc2cccc([N+](=O)[O-])c2n1 1772632180 SJRXOZLNLSPOKS-UHFFFAOYSA-N 276.340 3.700 30 1 CHEF C=CCc1cc(-c2ccc3c(c2)OCCO3)ccc1OC 1857558499 KVJBPBVQFUIQDW-UHFFFAOYSA-N 282.339 3.862 30 1 CHEF CCCCCCCCCCC=C[C@@H]1C(=O)O[C@@H](C)[C@@H]1O 2356504122 FNDFNTIMRAEYCT-JYJNAYRXSA-N 282.424 3.996 30 1 CHEF CCCCCCCCCC[C@H](O)C=C1C=CC(=O)O1 2356540361 VJDIGWNVZZOUOH-AWEZNQCLSA-N 266.381 3.875 30 1 CHEF C=C[C@@](C)(O)CC[C@@H]1C(C)=CC[C@H](OC(C)=O)C1(C)C 13415421 KRUDQFXXCLCCAC-HLLBOEOZSA-N 280.408 3.628 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C#N)oc1Cl 587903905 URPXMEWBYPWEAS-UHFFFAOYSA-N 292.121 3.866 30 1 CHEF C=CC[C@H](O)[C@H](C)CC[C@@H](C)Cc1ccc(O)cc1 2356801531 RORSJQSHSRYVRR-CPUCHLNUSA-N 262.393 3.924 30 1 CHEF C=C(C)c1ccc([C@H]2C[C@H]3CC[C@H](N3)[C@@H]2C(=O)CC)cc1 36270935 MKXUKRGNCYWSRF-VXIBKDFQSA-N 283.415 3.923 30 1 CHEF CCCCCCCCOCCS(=O)(=O)c1ccccc1 43439597 LPFPHVCCWXTCER-UHFFFAOYSA-N 298.448 3.837 30 1 CHEF CCOC(=O)/C=C\CCC/C=C/C(=O)c1ccccc1 73139961 NTTCEAGIOVZNDG-ITAGJCAXSA-N 272.344 3.715 30 1 CHEF C#CCNC12C[C@H]3CC(CC)(C[C@H](C1)c1ccccc13)O2 101924502 VMMAGGDYQWSJTQ-QAQJPARQSA-N 281.399 3.540 30 1 CHEF Oc1oc(CCC#Cc2cccc3ccccc23)c(O)c1O 169715569 TZIAWONGKDSEJY-UHFFFAOYSA-N 294.306 3.534 30 1 CHEF Fc1ccc2[nH]ccc(=NN=Cc3ccccc3Cl)c2c1 253683305 MSBSOSBORLNFES-UHFFFAOYSA-N 299.736 3.895 30 1 CHEF COC1=C(C(C)C)C(=O)C=C(CC2CCCCC2)C1=O 473083024 APGJJHPYMFJPSY-UHFFFAOYSA-N 276.376 3.592 30 1 CHEF CC[C@H]1OCCC[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 586911863 MSPHFULKNJZQLL-GXFFZTMASA-N 289.766 3.761 30 1 CHEF Cc1cc2[nH]c(-c3ccc(F)cc3C#N)nc2cc1F 587159254 VSILMQPRCYFEPY-UHFFFAOYSA-N 269.254 3.688 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2C[C@H]2N)cc1 587906406 DQYPSRSYFQVHES-DLBZAZTESA-N 297.785 3.563 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2nc(C)[nH]c12 587911830 SVEMHWAIVOZSET-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF C=CC[C@H]1CCCC[C@@]12NCCc1c2c(C(C)C)nn1C 962920161 LOBJCYUIESDRNZ-KBXCAEBGSA-N 287.451 3.651 30 1 CHEF OCCCCC#Cc1ccccc1C#Cc1ccccc1 28648734 XISJXWAPAVOZTH-UHFFFAOYSA-N 274.363 3.601 30 1 CHEF C[C@@H]1C2=C(CC(C)(C)CC2=O)N=C2CC(C)(C)CC(=O)[C@H]21 36137483 ROJMIPQVBWJPHY-BONVTDFDSA-N 287.403 3.726 30 1 CHEF C/C(=N\C1CCCCC1)C1=C(O)c2ccccc2C1=O 101660932 BUHPYKNWOVNUMS-WOJGMQOQSA-N 269.344 3.946 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1C=O 587916865 SUMDTIPTCURMNI-UHFFFAOYSA-N 288.705 3.700 30 1 CHEF C=CCc1cccc([C@H]2NCCc3ccc(F)c(C)c32)c1O 962294315 BSXVGKFRSQAJFM-GOSISDBHSA-N 297.373 3.803 30 1 CHEF C/N=C(S)/N=N/c1c(O)[nH]c2ccc(C(C)C)cc12 13120091 FVZDKZPYMGSNBC-WUKNDPDISA-N 276.365 3.996 30 1 CHEF C[C@]1(CCc2c[nH]c3ccc(C#N)cc23)CCCCN1 45372606 OBMOTPFDNSXJJR-QGZVFWFLSA-N 267.376 3.504 30 1 CHEF O=C(/C=C/c1ccc2c(c1)OCO2)c1c[nH]c2ccccc12 53297813 RTOVYQNUBCUQDR-FNORWQNLSA-N 291.306 3.793 30 1 CHEF CC1=C(O)C(=O)C[C@@H]2[C@@]1(C)CC[C@@H]1C[C@](C)(O)CC[C@@]21C 238775476 HBRFKORKLCCQOQ-SAZZBMJHSA-N 292.419 3.765 30 1 CHEF N#Cc1cc(O)cc(-c2nc3ccc4c(c3[nH]2)CCCC4)c1 587190347 HWIOUSOZHQWWTB-UHFFFAOYSA-N 289.338 3.686 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)cc1C 587901271 XWGVIMUCLABRQE-UHFFFAOYSA-N 281.742 3.929 30 1 CHEF C=C(C)[C@H]1CC[C@H](C)[C@@]2(C1)NCCc1ccc(O)cc12 963341984 PKVVQTQOAYXOCY-DHSIGJKJSA-N 271.404 3.746 30 1 CHEF O=C1/C(=C/Nc2ccc(Cl)cn2)Sc2ccccc21 104025474 IIBFDDNMNFVDNH-WQLSENKSSA-N 288.759 3.977 30 3 CHEF C=CCSc1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1 4394398 YIQNQOBYSJJWAM-UHFFFAOYSA-N 285.294 3.769 30 1 CHEF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1C=CC2=O 61946833 HPZATWUSKPNIHH-DQPZPLTKSA-N 288.431 3.735 30 3 CHEF C[C@]12C=CC(=O)C(O)=C1C=C[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 58533192 NMSKTPUZMBOAGF-OZQLWLJNSA-N 298.382 3.525 30 1 CHEF COc1cc2c(c(OC)c1C)C(=O)/C(=C/c1ccccc1)O2 103191073 QTUOTYUBROUKLP-DHDCSXOGSA-N 296.322 3.628 30 1 CHEF Cn1c2ccccc2c2c(C#N)nc3ccccc3c21 26289578 ZLFAINCVIVQXEM-UHFFFAOYSA-N 257.296 3.751 30 1 CHEF C=CC[C@H]1c2c(cccc2OC)CC[C@H]1NCCC 27737288 HKUCUKPHAGKGSJ-HUUCEWRRSA-N 259.393 3.669 30 1 CHEF N#Cc1cc(Cc2ccccc2)c(O)nc1-c1ccccc1 84690395 QUYHYAKRFXKOFQ-UHFFFAOYSA-N 286.334 3.917 30 1 CHEF C=CCO[C@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587526335 VBJMDTTYCPNRSF-HKUYNNGSSA-N 298.382 3.634 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2oncc12 587911266 BQAXZHZYOZPLKP-UHFFFAOYSA-N 283.714 3.890 30 1 CHEF Cc1cccc2c3c(ccc12)C1=C(CC(C)(C)O1)C(=O)C3=O 1772647502 OWTJCUYEIIYGQO-UHFFFAOYSA-N 292.334 3.824 30 1 CHEF C=C[C@H](CC(=O)c1ccc(O)cc1)c1ccc(O)cc1 13378225 AVGYGUNTLQSTKJ-GFCCVEGCSA-N 268.312 3.640 30 1 CHEF CC1(C)O[C@H]1Cc1ccc2c(C[C@@H]3OC3(C)C)c[nH]c2c1 13378293 WUDTVBZELAVDGQ-HOTGVXAUSA-N 285.387 3.608 30 1 CHEF CCCCCC#CC#CC[C@H](O)CCCCCCC(=O)O 14494607 BEXXCDTWFLMRDJ-KRWDZBQOSA-N 292.419 3.750 30 1 CHEF C=CCN(C)[C@@H](C#Cc1ccccc1)Cc1ccccc1 205716576 UIBQNRIGYHWVTJ-FQEVSTJZSA-N 275.395 3.767 30 3 CHEF CC1CC(=Cc2ccncc2)C(=O)C(=Cc2ccncc2)C1 1857621589 VUTXFBWRJVXOIR-UHFFFAOYSA-N 290.366 3.943 30 1 CHEF C#Cc1cccc2c1C[C@@H](N(CCC)CCC)CC2 13732324 LYBXSCJLHDEMEU-KRWDZBQOSA-N 255.405 3.647 30 1 CHEF C=CCCCCCCCC1=CC(OC)=CCN1CC(=O)O 2356818374 DTCYPKFQBANMDG-UHFFFAOYSA-N 293.407 3.718 30 1 CHEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)NC(C)C 2356865883 WDFVSQBZEPVMME-HRCADAONSA-N 276.424 3.669 30 1 CHEF COc1ccc2c(NN=Cc3ccccc3F)ccnc2c1 299807587 IYOHVCYGVKHGKW-UHFFFAOYSA-N 295.317 3.829 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1N 587900313 OIBUUAXPIUJXNB-UHFFFAOYSA-N 292.165 3.984 30 1 CHEF C[C@@H](C#N)c1c(-c2cccnc2)[nH]c2cc(F)ccc12 587636810 JSADAEVPZTUPTI-JTQLQIEISA-N 265.291 3.996 30 1 CHEF N#Cc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)c(F)c1 587873842 KIXUWQBQJFFNAU-UHFFFAOYSA-N 295.248 3.795 30 1 CHEF N#Cc1c(C2CCCCC2)[nH]c2c(C(=O)O)cccc12 587638556 RWWUOHYBNDNHLI-UHFFFAOYSA-N 268.316 3.785 30 1 CHEF COc1ccc(/C=N/c2ccc3oc(=O)ccc3c2)cc1 241842 MPZOWFXNJLLYIO-WOJGMQOQSA-N 279.295 3.552 30 1 CHEF C=CCN1C(=O)c2cccnc2Nc2ccc(Cl)cc21 5852443 OSPOSCDADJEQQI-UHFFFAOYSA-N 285.734 3.625 30 1 CHEF N#Cc1c(N)cccc1Sc1ccc(Cl)cc1 5932913 GYICYNRXLTUTRB-UHFFFAOYSA-N 260.749 3.945 30 1 CHEF in-vivo C=CCN[C@@H]1Cc2ccc(O)cc2[C@](C)(CCC)[C@@H]1C 28467977 MHEPKXDJHNBFJG-FSPWUOQZSA-N 273.420 3.786 30 1 CHEF O=C(/C=C(O)/C=C/c1ccco1)/C=C/c1ccco1 101394855 NILWNMMLARFIAK-VTGSUHKRSA-N 256.257 3.610 30 1 CHEF CCN(C)[C@@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1 169363339 GYVAIYJHJYPNDJ-ZIAGYGMSSA-N 267.376 3.627 30 1 CHEF Cc1ccoc1-c1[nH]c2cccc([N+](=O)[O-])c2c1C#N 587647277 UIGBKFOWPKXNOR-UHFFFAOYSA-N 267.244 3.516 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2n[nH]cc2c1 587907237 HJEFPGHHOUDPFE-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF Cc1c([C@](O)(C(C)C)C(F)(F)F)ccc(C#N)c1Cl 653887794 FZNPJGVXODXCSQ-GFCCVEGCSA-N 291.700 3.926 30 1 CHEF CC(C)(C)c1ccc(CNc2ccc(C(=O)NO)cc2)cc1 1857570713 DXFMYTYPRZRDLL-UHFFFAOYSA-N 298.386 3.715 30 1 CHEF C=CC[C@]12C=C(OC)C(=O)C=C1O[C@@H](c1ccccc1)[C@@H]2C 2356340945 BZGONHLQLISSBB-MJXNMMHHSA-N 296.366 3.953 30 1 CHEF C=C1C[C@H]2C=C[C@]3(C[C@@H](C)C[C@H]13)[C@H]1[C@@H]2[C@]1(CCC)[C@H](N)C=O 85544987 RHGXEPUOOWDHAW-CCOSAKHJSA-N 299.458 3.724 30 1 CHEF biogenic,in-vitro CC1=CC(=O)C[C@@H](C)[C@@]12CC[C@@H]([C@]1(C)COC(C)(C)O1)C2 238784526 MHKGRXHGSXALIB-KJWYOANISA-N 292.419 3.870 30 1 CHEF N#Cc1cc(Br)c2[nH]c(C=C3CCC3)nc2c1 587965104 NLXYCAKIZSTVFO-UHFFFAOYSA-N 288.148 3.764 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)cnc1Cl 587917116 AAZAQTMIPMXJDS-UHFFFAOYSA-N 296.128 3.936 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccn1 587913000 DXWLLPMXTXDDFI-UHFFFAOYSA-N 278.138 3.797 30 1 CHEF CCCCCCCCOc1cccc(C(=O)NO)c1 1857745759 MCCDDFLGXJQISS-UHFFFAOYSA-N 265.353 3.545 30 1 CHEF CC(C)C1=CC(=O)[C@@](C)(C2=NC(C)(C)CO2)c2ccccc21 5715479 DZQZKIGAIWYMGM-IBGZPJMESA-N 297.398 3.774 30 1 CHEF CCCN(CCC)C(=O)/C=C/C(=O)c1ccccc1Cl 1857609536 GTQFIXRUYAZSMG-MDZDMXLPSA-N 293.794 3.728 30 1 CHEF C=CCc1ccc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 1857767775 OQUYADCWKQMJGS-INIZCTEOSA-N 280.323 3.827 30 1 CHEF O=C1C=C(c2ccccc2)C[C@@H](c2ccc3c(c2)OCO3)C1 36382231 DHZFGCUYJFHEOC-MRXNPFEDSA-N 292.334 3.945 30 3 CHEF CCCCOc1cccc(NC(=O)ON=C(C)C)c1 45358885 GNTLUXBWYDMBFL-UHFFFAOYSA-N 264.325 3.810 30 1 CHEF in-vivo C=C(C)[C@H]1CC(=O)[C@H]2CCC[C@H](C)[C@@]2(C)[C@@H]1OC(C)=O 238749803 NRVGASKSPDCKLY-RFOKVQRGSA-N 278.392 3.526 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(C)c1 587902015 FKISTCUNAMVRRN-UHFFFAOYSA-N 271.747 3.639 30 1 CHEF CC(C)(C#N)C[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587506316 OVENYXLBNZOAST-ZDUSSCGKSA-N 283.371 3.839 30 1 CHEF O=C1/C(=C/c2ccccc2)COC/C1=C\c1ccccc1F 1772629000 VGKXNTBDFXMKEY-OTYYAQKOSA-N 294.325 3.892 30 1 CHEF C=CCOc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1 1772650088 OLEGRMVKZWKUAB-UHFFFAOYSA-N 293.326 3.767 30 1 CHEF [N-]=[N+]=Nc1ccc2c(c1)[C@@H]1CN[C@H](C2)c2ccccc21 13831950 QACCYFDXYPOYGH-HZPDHXFCSA-N 262.316 3.961 30 1 CHEF CC(C)=CCC1=C(Cl)C(=O)c2ccccc2C1=O 1757400 GTIOUUQHWVNUFO-UHFFFAOYSA-N 260.720 3.915 30 1 CHEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@H](C)C(=O)C4=C(C(=O)[C@@H](C)C4)[C@H]13)C2(C)C 2356399461 VYBBQJWRIBGXEQ-RYUOEOKFSA-N 298.426 3.965 30 1 CHEF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CC[S+](C)C)O2 3931100 GINIVJOATIXUPY-QGZVFWFLSA-O 295.468 3.669 30 1 CHEF N#Cc1cc(F)cc(C(=O)Nc2ccc(F)c(Cl)c2)c1 58626635 QFJAWFBFNWEZCD-UHFFFAOYSA-N 292.672 3.742 30 1 CHEF N#Cc1c2ccccc2c2nnc3ccc(Cl)cc3n12 148417315 TZDJQUVIFZPXNO-UHFFFAOYSA-N 278.702 3.561 30 1 CHEF CCCCCCC[C@@H]1C[C@H](O)c2ccc(O)cc2O1 299829052 HNHYLHHKJJEGLU-HIFRSBDPSA-N 264.365 3.937 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)c(C)c1 587903952 WMAKMAAQWSQZJB-UHFFFAOYSA-N 285.774 3.947 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(F)cc(O)cc1F 587915403 PXJBYCUNWVKQOY-UHFFFAOYSA-N 294.684 3.732 30 1 CHEF Cc1ccc(/C=C2\Cc3cccc(C)c3C2=O)c(C(=O)O)c1 1647202 HDSNSLZJRGNYNJ-OQLLNIDSSA-N 292.334 3.824 30 1 CHEF CNc1cccc(C#Cc2cc(Cl)ccc2OC)c1C#N 587900223 NIYSYXMVCGOLPG-UHFFFAOYSA-N 296.757 3.662 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cn2ccnc2cc1C 587913220 YZDVQOCVWPHPRM-UHFFFAOYSA-N 296.757 3.705 30 1 CHEF Oc1n[nH]c(C(F)(F)F)c1C=Nc1ccccc1Cl 1779673493 MYGYHBKWPSVDIW-UHFFFAOYSA-N 289.644 3.538 30 1 CHEF CCCCCCC[C@@H]1CC(=O)C(=C(O)CCC)C(=O)O1 2356447231 NMUUGTHQUOHBBV-GFCCVEGCSA-N 282.380 3.844 30 1 CHEF CC(C)C1=Cc2cc3c4c(c2C(=O)C1=O)CCC[C@@H]4CC3 3925828 HHNXHGASPSLMOX-LLVKDONJSA-N 280.367 3.858 30 1 CHEF CCC1=C2CC[C@@]3(C)[C@@H](OC(C)=O)CC[C@@H]3[C@@H]2CCC1=O 5509291 JDLUQDYTLSPFGS-XYVMCAHJSA-N 290.403 3.814 30 1 CHEF N#Cc1ccc2[nH]c3ncnc(-c4ccccc4)c3c2c1 136576458 JTDBHVXGXIUZFN-UHFFFAOYSA-N 270.295 3.650 30 1 CHEF C#CCC1(c2nc3cc(OC)c(OC)cc3[nH]2)CCCCC1 586877629 IAABLZXZXKVBBX-UHFFFAOYSA-N 298.386 3.805 30 1 CHEF Cc1oc2c(c1-c1nc3cccc(C#N)c3[nH]1)C(=O)CCC2 586904156 QUIXRAICAUPPEO-UHFFFAOYSA-N 291.310 3.522 30 1 CHEF Cc1cc2nc(COc3ccc(C#N)cc3)[nH]c2cc1Cl 587189819 FSGSPMXZVINWTF-UHFFFAOYSA-N 297.745 3.975 30 1 CHEF N#Cc1c(-c2ccc(F)cc2)[nH]c2c(C(=O)O)cccc12 587637987 SAORCRCWXRAFDB-UHFFFAOYSA-N 280.258 3.544 30 1 CHEF C[C@]12C[C@H]3CC[C@@H]4C[C@@H](O)CC[C@@H]4[C@H]3C[C@H]1CC[C@@]21CO1 1772590708 SNQUVMKPORCQAB-VUTFFHJCSA-N 290.447 3.769 30 1 CHEF CC=CC(=O)c1c(C)ccc2c1[C@](C)(C=O)CC2(C)C 2356728932 YCLWCRCXZPDERE-SFHVURJKSA-N 270.372 3.892 30 1 CHEF CC(=O)Nc1cccc(/C(C)=N/N2[C@@H](C)CCC[C@H]2C)c1 12660514 ICYXFEOBYMYULC-NJRXFRGXSA-N 287.407 3.632 30 3 CHEF CN(C)CC(C)(C)C(=O)/C=C/c1ccccc1Cl 28638811 MAJMUNDTKWWWOI-MDZDMXLPSA-N 265.784 3.510 30 1 CHEF C[C@]12C=CC(=O)C(O)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 118930365 NMSKTPUZMBOAGF-KZQROQTASA-N 298.382 3.525 30 1 CHEF CCCCCC=CC(=O)CCc1ccc(O)c(CO)c1 2356661653 LAFOSFOIJHFATH-UHFFFAOYSA-N 276.376 3.523 30 1 CHEF C=CCN1CCc2ccccc2Cc2ccsc2CC1 28568322 ORWJOWKBZHUXMP-UHFFFAOYSA-N 283.440 3.926 30 1 CHEF C=C1C[C@H]2C=C[C@@]3(C[C@H](C)C[C@H]13)[C@@H]1[C@@H]2[C@@]1(CCC)[C@H](N)C=O 2356768547 RHGXEPUOOWDHAW-VSARKASFSA-N 299.458 3.724 30 1 CHEF O=c1c2ccccc2sn1/N=C/c1ccc(Cl)cc1 39155557 NUNVRECARBYBOZ-CXUHLZMHSA-N 288.759 3.599 30 1 CHEF Cc1[nH]c2c(c1C)/C(=N/OC(=O)Nc1ccccc1)CCC2 40575692 WUNAKKZGJFFNRD-HMMYKYKNSA-N 297.358 3.921 30 1 CHEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC(=O)O 14823426 UPYAPTSOOPEIMX-IXKJSCDLSA-N 294.391 3.715 30 1 CHEF biogenic,in-vitro C=CCCCCC#CC#C[C@H](O)CCCCCCC(=O)O 14494847 KWLVIGJGNBJKPA-KRWDZBQOSA-N 290.403 3.526 30 1 CHEF N#Cc1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1 587160904 ICQSVSTXDUPQBA-UONOGXRCSA-N 277.302 3.845 30 1 CHEF Fc1cccc(F)c1C#Cc1ccc(-n2cccc2)nc1 1857654469 QLGTUVHTJDPXIT-UHFFFAOYSA-N 280.277 3.550 30 1 CHEF CC=C1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1CC=O 2356563752 BPOHSWSDHJBBKX-KBXCAEBGSA-N 294.398 3.622 30 1 CHEF C=C(COC(=O)C=Cc1ccccc1)c1ccc(C)cc1O 2356687286 KJWNWDNLFVZBTE-UHFFFAOYSA-N 294.350 3.970 30 1 CHEF C=C[C@]1(C)CC[C@@](C)([C@@](C)(O)CCC=C(C)C)O1 59587397 HJAALFNAVJGZJV-PMPSAXMXSA-N 252.398 3.998 30 1 CHEF biogenic,in-vitro C[C@H]1[C@H](CCO)CC[C@H]2[C@H]1CC[C@]1(C)[C@@H](C#N)CC[C@@H]21 58501982 CCGCEMOMUDICFZ-LBXREMGKSA-N 275.436 3.997 30 1 CHEF N#Cc1cc(F)cc(C(=O)Nc2ccc(Cl)cc2)c1 58502013 PONRMSBQXVONET-UHFFFAOYSA-N 274.682 3.603 30 1 CHEF CC1(C)C[C@H](O)C[C@](C)(C/N=C(\S)c2ccccc2)C1 27081676 QCUOJKHVBCEEQF-YOEHRIQHSA-N 291.460 3.940 30 1 CHEF C[n+]1cccc2cc(/C=C/C(=O)c3ccccc3)ccc21 72105154 KDXRTVOOGAHQIF-ZRDIBKRKSA-N 274.343 3.560 30 1 CHEF CCC[C@@]12CCC(=O)C(C)=C1c1ccc(O)cc1C2 34028305 UXHYZGZHMBOLKB-KRWDZBQOSA-N 256.345 3.871 30 1 CHEF CC(=O)OC[C@@H]1C[C@@]2(C)CCCC(C)(C)[C@@]2(C)[C@@H]1C=O 238732461 XGLZSWGCQCTELV-XOSAIJSUSA-N 280.408 3.607 30 1 CHEF CC[C@]1([C@H](C)S)CC(=O)c2ccc3c(c2O1)CCCC3 587532192 MALDZNCTYGRIQU-APPDUMDISA-N 290.428 3.998 30 1 CHEF C#CCN[C@@H]1CCc2c(OCc3cccc(C)c3)cccc21 1857629576 HHOZGJKGHMAUHE-LJQANCHMSA-N 291.394 3.784 30 1 CHEF O=C1c2ccc(CCCCc3ccccc3)cc2CCN1O 3780944 CSMFVDUQGIWIFR-UHFFFAOYSA-N 295.382 3.640 30 1 CHEF CC(C)c1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1 72107140 GAMVRWFGXTUBCR-APSNUPSMSA-N 296.322 3.837 30 1 CHEF N#Cc1ccc(-c2cn3cc(Cl)sc3n2)cc1 73137898 ZFXALJOUXMCWLI-UHFFFAOYSA-N 259.721 3.588 30 1 CHEF CCCCCCCCCC[C@@H](O)[C@@H]1CCCC(=O)O1 85924826 XQPFRDLDHNFCCR-CABCVRRESA-N 270.413 3.974 30 1 CHEF CC(=O)OCCC/C=C\C=C/C#Cc1cccs1 238765613 PNKIBLCEZQBCEA-JVLMNHKTSA-N 260.358 3.555 30 1 CHEF CCC/C=C/C(=O)c1coc2cc([N+](=O)[O-])ccc12 587280069 ZTCIXOFPUCDEBT-SNAWJCMRSA-N 259.261 3.880 30 1 CHEF N#Cc1c(-c2cc(F)cc(F)c2)[nH]c2cccc([N+](=O)[O-])c12 587646303 ZTWSYINPKOCMCV-UHFFFAOYSA-N 299.236 3.893 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c[nH]c2cnccc12 587911077 HEQCAYKPJCOXDB-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF C[C@@H](Cc1nc(-c2ccc(C#N)cc2)cs1)n1cccn1 587921669 PWGJINYIWIGDFQ-LBPRGKRZSA-N 294.383 3.682 30 1 CHEF O=C1/C(=C\c2c[nH]c3ncccc23)CSc2ccccc21 1911573614 XJDMDNVSHBCBLV-WQLSENKSSA-N 292.363 3.935 30 1 CHEF C(#Cc1ccccc1)COCCC1CCN(CC2CC2)CC1 26400175 WMBHBWPQFUUUCP-UHFFFAOYSA-N 297.442 3.567 30 1 CHEF C=C1[C@@H](OC(C)=O)C[C@H]2[C@H]3[C@@H]1[C@]2(C)CCCC3(C)C 231183641 RCEFXIVQCAIFDV-KSXIZUIISA-N 262.393 3.957 30 1 CHEF CC(=O)C1=CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]3CC[C@H](O)CC3=CC[C@@H]12 2356631241 WCOGCXNOODOZBU-LOQSQWRTSA-N 286.415 3.655 30 1 CHEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(C)[C@@H]1C=CC(C)=O 2356636664 QDMHHKINLKEGLI-BDXSIMOUSA-N 276.420 3.903 30 1 CHEF CC1=CC(C)(C)C(=O)C(C(=O)C=Cc2ccccc2)=C1O 2356725641 IOUXZJVNUQGFQK-UHFFFAOYSA-N 282.339 3.636 30 1 CHEF C=C(CN(C)C)[C@]1(c2ccccc2)CC2(CCCC2)C(=O)O1 1640726 XHYMRNJDAMIDQE-IBGZPJMESA-N 299.414 3.507 30 1 CHEF N#Cc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1 14427535 WCEIMFPCTQMYAA-CMDGGOBGSA-N 282.730 3.864 30 1 CHEF N#Cc1ccc(C2=NO[C@@H]3CCCC[C@H]23)c(C(F)(F)F)c1 95580593 ZPKULMGMEASWIO-WCQYABFASA-N 294.276 3.870 30 1 CHEF N#Cc1c(-c2cc(F)ccc2F)[nH]c2c(C(=O)O)cccc12 587637065 BKMURJUHTWBUQH-UHFFFAOYSA-N 298.248 3.683 30 1 CHEF COc1ccc(Cl)cc1C#CC1=CCSCC1 587921456 ZHZQJXNFVFYNJJ-UHFFFAOYSA-N 264.777 3.763 30 1 CHEF COC1=CC(=O)C[C@H](CCc2ccc3c(c2)CCC3)C1 1772623709 SDRTXEFFSYYMOW-AWEZNQCLSA-N 270.372 3.617 30 1 CHEF CC1(C)O[C@@](C)(c2nc3ccccc3[nH]2)CC[C@@H]1C#N 1648729 XIMAWUNECBNVDK-BDJLRTHQSA-N 269.348 3.507 30 1 CHEF Cc1c(-c2ccc(O)c(F)c2)cc(Cl)c(O)c1/C=N/O 71281893 MHRCDUTXHCFSIW-UBKPWBPPSA-N 295.697 3.674 30 1 CHEF C#Cc1cccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1 586881885 ZZTBXHHMDHLOND-UHFFFAOYSA-N 277.714 3.736 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(NC2CC2)n1 587910433 ANNILXYCQZFGHS-UHFFFAOYSA-N 298.773 3.718 30 1 CHEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C[C@@](C)(O)CC[C@@]21C 2356759079 HBRFKORKLCCQOQ-YGHXIDRGSA-N 292.419 3.765 30 1 CHEF Cc1nc2ccccc2n1/N=C/c1ccc(Cl)s1 10941854 ZMZKIUJDDIYWAI-OVCLIPMQSA-N 275.764 3.942 30 1 CHEF COc1cc(O)c(C(=O)/C=C/c2ccccc2OC)cc1C 28871388 UEDSISGMLOGUEC-CMDGGOBGSA-N 298.338 3.614 30 1 CHEF C[C@]1(C2CCN(C(=O)O)CC2)O[C@@H]1c1ccc(Cl)cc1 32227633 IREAJWZCQVLMOT-UKRRQHHQSA-N 295.766 3.560 30 1 CHEF CC1=Cc2c(c(C)cc3c2[C@H](C)COC3(C)C)C(=O)C1=O 40863849 LKKQCDCZGYUJTA-LLVKDONJSA-N 284.355 3.533 30 1 CHEF C=C[C@H](O)/C=C\C#CC[C@H]1O[C@H]1CCCCCCC 100783615 AOXSLJSDFVRCQA-QUBQUEJXSA-N 262.393 3.611 30 1 CHEF endogenous,in-man COc1ccc(/C=C/C=C2C(=O)CC(C)(C)CC2=O)cc1 169323957 HVHXIZCMGYQYAB-SNAWJCMRSA-N 284.355 3.593 30 1 CHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(F)cc2[nH]1 587192313 YQFQENGAGIMZEI-JTQLQIEISA-N 281.290 3.714 30 1 CHEF N#Cc1ccc2c(C(=O)/C=C/C(F)(F)F)coc2c1 587277723 DNDPZOYAOFTSMY-ONEGZZNKSA-N 265.190 3.606 30 1 CHEF CCOc1cc(-c2cccc(F)c2)nn1[C@@H](C)CC#N 587871483 IQTVHHLTKFRQNZ-NSHDSACASA-N 273.311 3.563 30 1 CHEF C[C@@H]1C2=C(CC(C)(C)CC2=O)N=C2CC(C)(C)CC(=O)[C@@H]21 2490194 ROJMIPQVBWJPHY-ZUZCIYMTSA-N 287.403 3.726 30 1 CHEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CCC1=CC(=O)CC[C@@H]12 2356414599 ZSISCNCQVRABBK-CWLKWCNXSA-N 290.403 3.671 30 1 CHEF C[C@H](NC(=O)[C@H](C#N)C(C)(C)C)c1cccc(Cl)c1 103199083 WHXIEJRFPFJGKS-GWCFXTLKSA-N 278.783 3.703 30 1 CHEF O=C(/C=C/c1ccc(O)cc1)c1ccc2occc2c1O 103275763 YTJQYEBILMWVDI-XVNBXDOJSA-N 280.279 3.740 30 1 CHEF N#Cc1cc(F)cc(-n2ccc(-c3ccccn3)c2)c1 28527458 RTGAWASZLVQIDL-UHFFFAOYSA-N 263.275 3.550 30 1 CHEF C=CCCCCCCCC1=C[C](OC)C=CN1CC(=O)O 2356850798 PVHHMBVKTQUKSR-UHFFFAOYSA-N 292.399 3.879 30 1 CHEF C[C@@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12 195195873 GYXFOOCGIVDNFH-WWBCCLSVSA-N 286.415 3.943 30 1 CHEF in-vivo C=CCCCCC#CC#C[C@@H](O)CCCCCCC(=O)O 14494844 KWLVIGJGNBJKPA-QGZVFWFLSA-N 290.403 3.526 30 1 CHEF C[C@@H]1[C@H](CCO)CC[C@@H]2[C@H]1CC[C@]1(C)[C@@H](C#N)CC[C@H]21 27315296 CCGCEMOMUDICFZ-LSIGDULCSA-N 275.436 3.997 30 1 CHEF O=C(/C=C\c1cccnc1)C12CC3CC(CC(C3)C1)C2 33921351 KGUFQIMIYFOJOF-ARJAWSKDSA-N 267.372 3.880 30 1 CHEF Cc1ccc2[nH]c(C)c/c(=N\N=C/c3ccccc3F)c2c1 64600102 QPIBPCBEWUTXPA-JAIQZWGSSA-N 293.345 3.859 30 1 CHEF CO[C@]1(C)CC[C@H](C(C)C)[C@H]2C=C(C)C(=O)C[C@@H]21 2356545048 BTNRRZLQYKOIDQ-HGTKMLMNSA-N 250.382 3.609 30 1 CHEF O=C(CCC1CCCCC1)C1=CC(=O)c2ccccc2C1=O 43411599 WYFDOFDZDTZUMJ-UHFFFAOYSA-N 296.366 3.922 30 1 CHEF CCCCCC#C/C=C\C#CCCCCC[C@H](O)C(=O)O 43207332 MTFVISXDLNSUQC-JJEJIETFSA-N 290.403 3.526 30 1 CHEF N/C(CS)=N/[C@@H](c1ccccc1)c1ccc(Cl)cc1 147265725 YPTRSDROFWLRHX-HNNXBMFYSA-N 290.819 3.716 30 1 CHEF CCCCC(=O)/C=C(O)/C=C\c1ccc(O)c(OC)c1 238788350 AHGBVROITISPQP-ZYCNLYSJSA-N 276.332 3.615 30 1 CHEF O=C(CCCCc1ccccc1)C1=C(O)CCCC1=O 238771890 ULWDKMJZQQVSLI-UHFFFAOYSA-N 272.344 3.534 30 1 CHEF CCCC#CC#CCC/C=C/C=C/C(=O)N1CCCCC1 238755441 VYENVEBBWALSJT-QDTXCPDVSA-N 283.415 3.698 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1C 587900243 LJHMZAUCQJAXGP-UHFFFAOYSA-N 284.742 3.869 30 1 CHEF N#Cc1c(-c2ccc(O)cc2)[nH]c2cccc(F)c12 587635590 NZFJFYCZQQSXFG-UHFFFAOYSA-N 252.248 3.551 30 1 CHEF C#Cc1cccc(Nc2nc(C)nc3oc(C)cc23)c1 169326728 LYSQWVNEFZTXHD-UHFFFAOYSA-N 263.300 3.565 30 1 CHEF CC(=O)[C@@]1(C)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 169333534 PSVGTAYPKIYITQ-NBMRYCAZSA-N 272.388 3.863 30 1 CHEF O=C(CCC=Cc1ccccc1)C1=C(O)CCCC1=O 2356333988 YRVZWDMWLRTUJA-UHFFFAOYSA-N 270.328 3.614 30 1 CHEF CSc1nc(Cl)c(C#N)c(-c2ccc(F)cc2)n1 27767787 QUNCZFLDTCDSJT-UHFFFAOYSA-N 279.727 3.530 30 1 CHEF Cc1c/c(=N/N=C/c2ccccc2)c2cc(F)ccc2[nH]1 45315498 NUHUWZRYMLYJHP-YBFXNURJSA-N 279.318 3.550 30 1 CHEF C#CCC1(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CCCCC1 586878093 BIWAZVRHDNRDIW-UHFFFAOYSA-N 283.331 3.696 30 1 CHEF C#CCC1(c2nc3cc(Cl)nc(C#N)c3[nH]2)CCCCC1 586877990 ZUIMDKVTQABJPK-UHFFFAOYSA-N 298.777 3.708 30 1 CHEF CC1(C)CC(=O)C(=C/C=C/c2ccccc2)C(=O)C1 169323951 NJNIDRBYGGFXOC-RMKNXTFCSA-N 254.329 3.584 30 1 CHEF CC1(C)CC(=O)C(/C=N/Cc2ccc(F)cc2)=C(O)C1 4638005 NOYFXMHBAAMURS-VCHYOVAHSA-N 275.323 3.598 30 1 CHEF C=CCc1ccc(O)c(-c2ccn(-c3ccccc3)n2)c1 1857596281 HOYMQYRPAOQVDE-UHFFFAOYSA-N 276.339 3.973 30 1 CHEF N#Cc1cccc(-c2cc(-c3ccccc3)cnn2)c1 13673542 DDCOGKLVSJLMTB-UHFFFAOYSA-N 257.296 3.682 30 1 CHEF Oc1[nH]nc(C(F)(F)F)c1/C=N/c1cccc(Cl)c1 13858391 BUEBNOMIJRCCCQ-FZSIALSZSA-N 289.644 3.538 30 1 CHEF C#CC[C@H]1CCCc2ccc(OC(=O)N(C)CC)cc21 27562164 XVQPTZAVZDYLGD-ZDUSSCGKSA-N 271.360 3.580 30 1 CHEF C=CC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1CC=C 40981287 VVCLISSPNLGDNN-KFWWJZLASA-N 274.385 3.841 30 1 CHEF CCCCC/C(=N\OCC(=O)O)c1ccc(Cl)cc1 169344793 CSZPXSGEAVEPTP-DTQAZKPQSA-N 283.755 3.726 30 1 CHEF C/C(CC(=O)c1ccccc1)=N\c1cccc(O)c1 169688416 PMQWFWWPVTZADD-SFQUDFHCSA-N 253.301 3.758 30 1 CHEF Cc1ccc([C@H](C)[C@H](O)c2nc3ccc(C#N)cc3[nH]2)cc1 586893986 XDQDGVXIARFXJC-SJCJKPOMSA-N 291.354 3.580 30 1 CHEF Cc1cnc(Cl)c2nc(-c3ccc(F)cc3C#N)[nH]c12 587157102 GBCWWMORCYOSAX-UHFFFAOYSA-N 286.697 3.598 30 1 CHEF CCc1c(C)[nH]c(=O)c(C#N)c1Oc1cc(C)cc(C)c1 28818736 OFDWJZYGMYBNOK-UHFFFAOYSA-N 282.343 3.527 30 1 CHEF O/N=C(\C=C\c1ccccn1)c1cc2ccccc2cc1O 473248609 PAWCTJZEOWMYTA-PVZDWBGRSA-N 290.322 3.832 30 1 CHEF C=CCc1cccc2nc(-c3cc(O)cc(C#N)c3)[nH]c12 587191494 QGQLBQSXIVVHMW-UHFFFAOYSA-N 275.311 3.536 30 1 CHEF N#Cc1cccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c12 587161156 KTAKOBNZCUJHSL-UONOGXRCSA-N 277.302 3.845 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cncc(C)c1C 587907970 JELHBMUTSDWCMD-UHFFFAOYSA-N 271.747 3.760 30 1 CHEF C=C(C)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817427 BYZSKVKKPLGOKL-ISVAXAHUSA-N 284.172 3.740 30 1 CHEF C=CC/C=C\C/C=C\C=C\[C@@H](O)CCCCC(=O)O 14454667 CZGIKANMUWRLIP-VBWALXDZSA-N 264.365 3.627 30 1 CHEF O=C(/C=C/c1cccnc1)C12CC3CC(CC(C3)C1)C2 4713462 KGUFQIMIYFOJOF-ONEGZZNKSA-N 267.372 3.880 30 1 CHEF C(#Cc1cccnc1)CCN1CC=C(c2cccs2)CC1 52604067 JLTOBYGAYFPXPN-UHFFFAOYSA-N 294.423 3.674 30 1 CHEF CCCCC#C/C=C\C#CCCCCCC[C@H](O)C(=O)O 64633933 QYZHTNFYRUVESA-QWPQOLDESA-N 290.403 3.526 30 1 CHEF COc1ccc(C=CC(=O)c2cc(C)ccc2O)cc1 2356326039 SPPILPVAQGFXJM-UHFFFAOYSA-N 268.312 3.605 30 1 CHEF C[C@H](c1ccc(O)cc1)[C@H](C#N)c1ccc(O)cc1 40879246 NGADMKRMBVYAPF-BZNIZROVSA-N 253.301 3.509 30 1 CHEF CCCCCCCCOCN1C=CN(C)/C1=C\N=O 136840869 VPOGYXOJCCWVRS-WYMLVPIESA-N 267.373 3.605 30 1 CHEF C=CCc1ccc(O)c(-c2ccc(OC)c(CCCO)c2)c1 84618493 CTADCQLHMMRNSR-UHFFFAOYSA-N 298.382 3.721 30 1 CHEF C/C=C\C=C/C#C/C=C\C=C/CCCCOC(C)=O 238789306 VKYKSKXCKNSITK-XLZYYIJOSA-N 258.361 3.968 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccnc2ncccc12 587911394 RKHGARGUDRLASH-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cccc(F)c2[nH]1 587189847 FTYUFERVEBAIQU-SNVBAGLBSA-N 281.290 3.714 30 1 CHEF C=CC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587526724 XFDDYQDVRIZKIL-KRWDZBQOSA-N 256.345 3.865 30 1 CHEF N#Cc1cccc(-c2[nH]c3cccc(F)c3c2C#N)c1 587635992 WHJWCVDLGNVQMP-UHFFFAOYSA-N 261.259 3.717 30 1 CHEF CC#Cc1ccc(C(=O)[C@@H](CCC)N2CCCC2)cc1 13682107 FCINLQHPPAWABH-QGZVFWFLSA-N 269.388 3.505 30 1 CHEF CC(=O)Oc1ccc2c3c1[C@H]1O[C@H]1c1cccc(c1-3)[C@@H]1O[C@H]21 5883348 WMKVLWDGVRQMEB-XWTMOSNGSA-N 292.290 3.531 30 1 CHEF CCCCC/C=C\CC#CC#C/C=C\COC(C)=O 14638974 IGNIYJTXYTUVGD-XWUSKMMESA-N 258.361 3.639 30 1 CHEF C=CC(=O)OCC[N+](C)(C)CCCCCCCCCC 43022468 SKVQYXQLQDKCJO-UHFFFAOYSA-N 284.464 3.933 30 1 CHEF CCCN/C(=N\O)c1ccc(Oc2cc(C)cc(C)c2)nc1 72180335 OHJQSZJKZHMMBC-UHFFFAOYSA-N 299.374 3.626 30 1 CHEF Cc1cs/c(=N/C(C)C)n1/N=C/[C@H](C)c1ccccc1 103460197 VHWALAWRLUPVJM-XLLHKAGKSA-N 287.432 3.805 30 1 CHEF C[C@H]1[C@H](CCO)CC[C@H]2[C@H]1CC[C@@]1(C)[C@H]2CC[C@H]1C#N 253683623 CCGCEMOMUDICFZ-QQPMLANJSA-N 275.436 3.997 30 1 CHEF C#CCNCC(=C)c1cccc(COc2ccc(F)cc2)c1 299867720 YOMQSTAYBREWQI-UHFFFAOYSA-N 295.357 3.641 30 1 CHEF Cc1c(-c2ccc(C#N)cc2)[nH]c2c(C(=O)O)cccc12 587637353 BSYRMHFHADQIAF-UHFFFAOYSA-N 276.295 3.713 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(NC2CC2)nc1 587908342 RDKZDGFESOPTEH-UHFFFAOYSA-N 298.773 3.718 30 1 CHEF Cc1ccc(C(=O)/C=C\c2nc3ccc(C#N)cc3[nH]2)cc1 587964655 AUFNZQDLOSRZDM-HJWRWDBZSA-N 287.322 3.639 30 1 CHEF CCCCCCCCCC[C@@H]1C[C@@H](CCO)C(=O)O1 2356505226 WTYOCFGPMRJBIX-HUUCEWRRSA-N 270.413 3.831 30 1 CHEF C=C1[C@H](OC(C)=O)C[C@H]([C@H](C)CCC=C(C)C)[C@@H]2O[C@H]12 2356584944 XVEKUYUVGNAUFM-YFTGLANFSA-N 278.392 3.644 30 1 CHEF C#CCNC12C[C@@H]3CC(C)(C[C@@H](C1)c1ccccc13)C2 102925619 VMXPTPKYBCXJGA-GKVPXEHWSA-N 265.400 3.813 30 1 CHEF C/N=C(\N=C(\Nc1ccccc1)N1CCCCC1)C(C)C 29346950 LXDYHVLEVSQUKJ-UHFFFAOYSA-N 286.423 3.625 30 1 CHEF CCCCCCCOC(=O)c1ccc(OC)c(OC)c1 44430551 OVSUADRWVKYDEF-UHFFFAOYSA-N 280.364 3.831 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2cnncc2c1 587908963 NCYLKFONOGRSEG-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF CC(C)[C@@H](C#N)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587507868 UIOVTNLZXHQENO-WBVHZDCISA-N 283.371 3.695 30 1 CHEF CNc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 45257771 UXBFZYLATLFUCW-NYYWCZLTSA-N 255.292 3.764 30 1 CHEF CCO[C@@H]1OC(O)=C(Cl)/C1=N/c1cc(C)ccc1C 101678972 PGGDNBPMNJGPSI-IZCBMXNHSA-N 281.739 3.735 30 1 CHEF CC[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@H]2O 253640302 KPMMIJMKWKOVNT-RDGPPVDQSA-N 286.415 3.943 30 1 CHEF CC(=O)OCC1=CC(=O)[C@@H]([C@H](C)CCC=C(C)C)CC1 14444326 PUXQGIVKRZTMEB-CZUORRHYSA-N 278.392 3.838 30 1 CHEF N#Cc1cc(Cl)c2nc(O)c(-c3ccccc3)c(O)c2c1 36185225 ZNYXWKZWGPVWJR-UHFFFAOYSA-N 296.713 3.838 30 1 CHEF Fc1ccc2c(N/N=C/c3ccccc3F)ccnc2c1 45195418 RSXFLKHGNZKAPI-KEBDBYFISA-N 283.281 3.959 30 1 CHEF Cc1cc(=NN=Cc2ccc(F)cc2)c2ccc(F)cc2[nH]1 253685000 UWSSCGUTCBQYKL-UHFFFAOYSA-N 297.308 3.689 30 1 CHEF Cc1cnc2[nH]c(C#Cc3ccc(Cl)cc3C)nc2c1 587067301 SNPXVEHOKPWYRY-UHFFFAOYSA-N 281.746 3.628 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3ccc(Cl)nc3[nH]2)c1 587188789 VOLZEHUCNXDSAP-VIFPVBQESA-N 282.734 3.905 30 1 CHEF C=CCC(C)(C)c1nc2cncc(Br)c2[nH]1 587954197 HUOFYSJIMGHQBZ-UHFFFAOYSA-N 280.169 3.574 30 1 CHEF CCC=CC[C@@H]1C(=O)C=C[C@@H]1CC#CCCCCC(=O)O 2356510176 POGJZDRALWXUPR-HOTGVXAUSA-N 288.387 3.753 30 1 CHEF C=C1CC[C@H](C)[C@](C)(CCC(=O)O)CC=CC=C1C(=O)O 2356686760 REJAAYKOPDSYHA-GUYCJALGSA-N 292.375 3.801 30 1 CHEF CC(C)C(=O)C=C1Nc2ccccc2NC1=CC(=O)C(C)C 2356825347 HCIXNLNBQMWXTM-UHFFFAOYSA-N 298.386 3.742 30 1 CHEF C=C[C@]1(C)CC[C@](C)([C@@](C)(O)CCC=C(C)C)O1 59588252 HJAALFNAVJGZJV-OWCLPIDISA-N 252.398 3.998 30 1 CHEF biogenic,in-vitro N#Cc1ccccc1N=C1CCCN1c1ccccc1 2356813404 CGOTVPNGVNHMOR-UHFFFAOYSA-N 261.328 3.889 30 1 CHEF N#Cc1c(Cl)nc2c(c1C#N)CCC/C2=C\c1ccco1 35326413 ZGERTHZQETUHJB-JXMROGBWSA-N 295.729 3.948 30 1 CHEF C[C@H](O)CCCC/C=C\C#CC#C/C=C/C=C/Cl 145668466 BOMJGLVMBIPNNR-XUTPMEEGSA-N 262.780 3.799 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H]2C[C@H]2N)c1 587905146 MXWJMAPLTKEXAV-DLBZAZTESA-N 297.785 3.563 30 1 CHEF CCOc1cccnc1C#Cc1cc(Cl)ccc1OC 587913399 SKWZTTYKPLDEMN-UHFFFAOYSA-N 287.746 3.542 30 1 CHEF CCCn1ccnc1/C=C/C(=O)/C=C/C=C/c1ccccn1 1772583700 DOXLWZZMELZUHF-YCVUYAGKSA-N 293.370 3.540 30 1 CHEF CCCCC[C@H](O)/C=C/C#CCCCCCCC(=O)O 26577352 VMFLUPKXHNFIEX-UKYUDJEDSA-N 280.408 3.912 30 1 CHEF COc1cccc2c(N/N=C\c3cccc(F)c3)ccnc12 64585598 PDQXPAVLKWLSSW-JAIQZWGSSA-N 295.317 3.829 30 1 CHEF CC[C@H](O)CCC/C=C\C#CC#C/C=C/C=C/Cl 145577951 OZVJEURADNVSEB-BWSFGJJDSA-N 262.780 3.799 30 1 CHEF COc1cc2[nH]c(-c3ccc(F)cc3C#N)nc2cc1C 587159253 VRKZUENCAKSPRA-UHFFFAOYSA-N 281.290 3.558 30 1 CHEF N#Cc1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587628400 KFAPMQWOQAUXQW-UHFFFAOYSA-N 262.593 3.851 30 1 CHEF N#Cc1ccc2c(C(=O)c3cccc(F)c3F)coc2c1 587277870 GMYZMOYCYJTUCZ-UHFFFAOYSA-N 283.233 3.814 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C)[nH]c2ncccc12 587910999 DJECUWQEHAKPMD-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF CN1CCC([C@@]2(C)O[C@@H]2c2ccc(Cl)cc2)CC1 169328698 UFMURIXRWSIDLO-HUUCEWRRSA-N 265.784 3.512 30 1 CHEF CSc1nsc(C/C=N/c2ccc(C)cc2)c1C#N 1390896 CQPMFCXEHAVDHL-LZYBPNLTSA-N 287.413 3.990 30 1 CHEF CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/c1nccs1 1857761745 QGVOTAITZSANDC-FRKDHNBESA-N 287.388 3.606 30 1 CHEF C[C@@]12CCCCC1=CC(=O)[C@@H](C(=O)Nc1ccccc1)C2 6491233 OCTMFMVEZULIGY-YJBOKZPZSA-N 283.371 3.721 30 1 CHEF C#Cc1cccc(Oc2cc(Cn3ccnc3)ccc2C#N)c1 28249945 IBIUCSOTYPMCEO-UHFFFAOYSA-N 299.333 3.577 30 1 CHEF CCCC1=COC2=C(Cl)C(=O)C(=O)c3cccc1c32 72107339 JWYYKTVJZWAQNO-UHFFFAOYSA-N 274.703 3.531 30 1 CHEF COc1cc(OC)cc(C(=O)/C=C/c2ccccc2OC)c1 72127506 PCMGRGAEELUHSY-CMDGGOBGSA-N 298.338 3.609 30 1 CHEF C=C1CC[C@H](C(C)C)[C@@H](OC(C)=O)/C=C(\C)CCC1=O 238779564 AVAKLDDZTZIJEJ-LQIMAGMGSA-N 278.392 3.836 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)cc1C 587900290 KHVXTGAJMWDBNE-UHFFFAOYSA-N 284.742 3.869 30 1 CHEF C=CC(C)(C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587954290 NIYDDHZQAXPEEM-UHFFFAOYSA-N 279.265 3.917 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2c(ccn2C)c1 587910273 SMVVOPITZOFSIB-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF N#Cc1c(-c2ccncc2)[nH]c2cc(Cl)c(F)cc12 587632225 GZLVHODERQFOGG-UHFFFAOYSA-N 271.682 3.894 30 1 CHEF CCN(C)[C@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1 169363340 GYVAIYJHJYPNDJ-KGLIPLIRSA-N 267.376 3.627 30 1 CHEF CCOc1ccccc1C(=O)/C=C/c1ccccc1 13827263 ZHSIXNBMESZAEC-OUKQBFOZSA-N 252.313 3.981 30 1 CHEF C=CCCCCCCCCCC[C@H](O)C[C@H](O)CCO 2356585875 FIPYGUDYNIEMKC-DLBZAZTESA-N 286.456 3.568 30 1 CHEF C[C@H]1CC2=C(C(=O)c3cc(C(C)(C)C)ccc3C2=O)[C@@H](C)O1 45349184 LDLZMTPFKNOCRC-WDEREUQCSA-N 298.382 3.857 30 1 CHEF Cn1c(=O)c2sc3cc(C#N)ccc3c2c2ccccc21 84688389 CXIKNQYACYPUML-UHFFFAOYSA-N 290.347 3.778 30 1 CHEF C#C/C=C\C[C@H]1CC[C@H]2[C@H](CCC[C@@H]2C/C=C/C#C)N1 238788464 SDLIYKTUOJRBTB-VZQONTHUSA-N 267.416 3.682 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(F)c1F 587915118 KOKGYPVIYIUAAW-UHFFFAOYSA-N 293.700 3.609 30 1 CHEF COc1cccc(C(=O)c2coc3cc(C#N)ccc23)c1F 587278563 QXDAZTRCMAOBCO-UHFFFAOYSA-N 295.269 3.683 30 1 CHEF C=C(C)[C@@H]1CC2=C(C(=O)CC)CCC[C@@]2(C)[C@H](O)C1 238765125 UTICGNIKQMPAPP-CSMYWGQOSA-N 262.393 3.799 30 1 CHEF C[C@@H](C#N)[C@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587504382 JIMISLGLELPPKX-BUXKBTBVSA-N 295.382 3.839 30 1 CHEF CCCCCCCCCC[N+]12CCC(CC1)[C@H](O)C2 1857574803 BRSWDLUAWMDCBB-LXPRWKDFSA-N 268.465 3.728 30 1 CHEF C=CCCCC/C=C\C=C/C#CC#C/C=C/COC(C)=O 17109041 SSVVJPYTBYRAMR-JONPKFMNSA-N 282.383 3.971 30 1 CHEF O/N=C1\CCC(C2CCCC2)=C1c1ccc2c(c1)OCO2 35875317 MMAUSJFVJCPIPA-NBVRZTHBSA-N 285.343 3.983 30 1 CHEF N#Cc1c(-c2ccc(F)cc2F)[nH]c2cc([N+](=O)[O-])ccc12 587645983 PPUIALXRWDSTFL-UHFFFAOYSA-N 299.236 3.893 30 1 CHEF C=CCC(C)(C)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587954318 ORYNIYGSQUFAJU-UHFFFAOYSA-N 279.727 3.978 30 1 CHEF CCOc1cncc(C#Cc2cc(Cl)ccc2OC)c1 587910185 NKTBXFNMDDRRSL-UHFFFAOYSA-N 287.746 3.542 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(C)ncc(C#N)c1C 587903428 QUMTVLQJJKGIBY-UHFFFAOYSA-N 296.757 3.632 30 1 CHEF CCc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)cc1 587637441 CTXOEEPUAFTBBP-UHFFFAOYSA-N 290.322 3.967 30 1 CHEF CC1(C)CCc2c(noc2Cc2ccc(C#N)cc2)C1 1857640272 TVQSWDSDHAVGHI-UHFFFAOYSA-N 266.344 3.652 30 1 CHEF CC(/C=C/c1ccccc1)=C\C(=O)CC[C@H](C)C(=O)O 14555279 GEWQQPSQICIDBU-WTUZWLGFSA-N 272.344 3.716 30 1 CHEF Cc1ccccc1/N=C(\N)N[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100653429 XNPIPCPSLVREEH-JOQOYGCGSA-N 285.435 3.746 30 1 CHEF O=C[C@H](/C=N/c1ccccn1)c1nc2cc(Cl)ccc2o1 169688808 HWTDRLSGCVRTCX-WBFHQNOSSA-N 299.717 3.561 30 1 CHEF C=CCOc1ccccc1[C@@H]1CC(=O)c2ccccc2O1 299871223 YCAXIQZYJALJNB-SFHVURJKSA-N 280.323 3.958 30 1 CHEF N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2cc(F)ccc12 587635824 UNHLNUANDNBJKL-UHFFFAOYSA-N 280.258 3.574 30 1 CHEF CC1=C(C=CC=CC(=O)O)[C@@H]2[C@H](C)C[C@H](C)C[C@@H]2CC1=O 2356527796 NLOFDOOJCSGCEJ-NMFBSDBYSA-N 288.387 3.771 30 1 CHEF Cc1ccc(/C(O)=C/C=N/c2cc([N+](=O)[O-])ccc2O)cc1 101930385 RGMSIUUYDWVISA-RJOFACFESA-N 298.298 3.910 30 1 CHEF C=C(CCC(=O)OC)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=O 2356713118 YYOBSKGBCIIJSK-UONOGXRCSA-N 266.381 3.527 30 1 CHEF CC[C@H](CC[C@H]1OC1(C)C)c1cc(O)ccc1O 95574932 VFXDMYVXYSSZTQ-QMTHXVAHSA-N 250.338 3.549 30 1 CHEF CC(/C=C/c1ccccc1)=C1/C(=O)C=CC[C@@H]1CC(=O)O 238766875 QDGKUOLRLQPBCX-OJTUUHCCSA-N 282.339 3.636 30 1 CHEF COc1ccc(/C=C/C=C/C(=O)c2ccc(O)cc2F)cc1 653793679 PGYQSNYZURKOEV-ZUVMSYQZSA-N 298.313 3.992 30 1 CHEF Cc1cc2nc(-c3cnc(C#N)s3)[nH]c2cc1Cl 587022364 XMMHQIOIRVLLGO-UHFFFAOYSA-N 274.736 3.520 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1O 587900519 OHIGAGSBLLWHSE-UHFFFAOYSA-N 272.731 3.762 30 1 CHEF C=CCC(C)(C)c1nc2cc(Br)cnc2[nH]1 587954188 HHDLLAQRFOXGRA-UHFFFAOYSA-N 280.169 3.574 30 1 CHEF C=CCC1(C(=O)NCC)c2ccccc2-c2ccccc21 13488992 OLRCQLMZMRGGJR-UHFFFAOYSA-N 277.367 3.665 30 1 CHEF C=C(Cc1ccc(OC)c(OC)c1)c1ccc(OC)cc1 45372790 WRZCCPNNNORNGW-UHFFFAOYSA-N 284.355 3.968 30 1 CHEF COc1cc(/C=C/c2ccc(C#N)cc2)cc(OC)c1 53296538 QVAXBVUASVVXCR-VMPITWQZSA-N 265.312 3.746 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](C)N 587901836 VZFWGZINJVKPJA-LBPRGKRZSA-N 285.774 3.768 30 1 CHEF CC[C@H](C)c1nc2cc(C#N)cc(Br)c2[nH]1 587954973 DMAHRQXWMQOKID-ZETCQYMHSA-N 278.153 3.711 30 1 CHEF Cn1ccnc1SCC/N=C1\C[C@H]2CC[C@]1(C)C2(C)C 1857585315 GZSMOGVNVNWTCU-BQRJLUARSA-N 291.464 3.799 30 1 CHEF CCCCCCCc1cc2ccccc2[n+]([O-])c1O 103194203 OVDWDMDQISRXPY-UHFFFAOYSA-N 259.349 3.692 30 1 CHEF CC(=O)O[C@@H]1[C@H](C(C)C)CCC(C)=CCC[C@]2(C)O[C@@H]12 2356462588 XXKNUIOBVIPJND-YVSFHVDLSA-N 280.408 3.868 30 1 CHEF C#CC=CC[C@@H]1CC[C@@H](CCC(O)=CO)[C@@H]2CCCN12 2356505601 JQHWZEAZXODLPG-UXLLHSPISA-N 275.392 3.547 30 1 CHEF C=C[C@](C)(C=Cc1ccc(O)cc1)CC[C@@H](O)C(C)(C)O 2356673581 QIXGHNLALDUHDP-SJLPKXTDSA-N 290.403 3.510 30 1 CHEF O=C1/C(=C/c2c[nH]c3ncccc23)CCc2ccccc21 1911584775 PDGDTQLLJKBTHW-JLHYYAGUSA-N 274.323 3.775 30 1 CHEF C/C(=N\O)c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O 40936243 ZLRVGHXYUCPIPQ-REZTVBANSA-N 295.697 3.756 30 1 CHEF C=CCOc1ccc(Cl)c(Cl)c1[C@H]1C[C@@H]1CN 653709039 NIRYNOFKOSIMDQ-BDAKNGLRSA-N 272.175 3.620 30 1 CHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(F)c(F)cc2[nH]1 587190938 LPJYTJRTZYLBFJ-SECBINFHSA-N 299.280 3.853 30 1 CHEF COc1cc(F)cc(C#Cc2cc(Cl)ccc2OC)c1 587916372 IQQFHOBBGYHIFC-UHFFFAOYSA-N 290.721 3.896 30 1 CHEF Cc1nccc2[nH]c(-c3cccc([C@H](C)C#N)c3)nc12 587188326 PSLYFSDZOKSYFI-SNVBAGLBSA-N 262.316 3.560 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(SC)cn1 587919845 YULVOZGAQVMQIV-UHFFFAOYSA-N 289.787 3.865 30 1 CHEF C/C(=N/OC(=O)c1ccc(F)cc1)c1ccc(F)c(F)c1 15923529 BGNBKLYYHQTVOY-OCKHKDLRSA-N 293.244 3.685 30 1 CHEF CCC1(CC)CCC2=C(O1)c1ccccc1C(=O)C2=O 28021211 VJRLVVXPAGBENE-UHFFFAOYSA-N 270.328 3.532 30 1 CHEF C=C[C@]1(C)Cc2c(O)ccc(OC)c2C[C@H]1C(=C)C 15216547 PETYPULCQDOVJC-WMLDXEAASA-N 258.361 3.884 30 1 CHEF endogenous,in-man N#C[C@@H](Cc1ccc(O)c(CCCF)c1)c1ccc(O)cc1 40835649 FDGNDVDRKKRSDC-MRXNPFEDSA-N 299.345 3.850 30 1 CHEF C[C@@]1(O)C[C@@H]2CC[C@H](C1)N2c1ccc(C#N)c2ccccc12 103233206 XYPBJIBUDRIKSD-QWHZDKJVSA-N 292.382 3.594 30 1 CHEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@@H](C#N)CCCC1(C)C 587387458 PZEHLWGHQWDQGZ-KZULUSFZSA-N 298.386 3.631 30 1 CHEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@]1(C)CCC(=C)[C@@]21C 2356657148 WKSUCCVMYJRMFR-JHNDHUHGSA-N 258.361 3.797 30 1 CHEF N#Cc1ccc(Nc2nccs2)cc1OCc1ccoc1 28567991 XWCSDFPIRPNQHJ-UHFFFAOYSA-N 297.339 3.930 30 1 CHEF CCCC[C@]12CCC(=O)C=C1c1ccc(O)cc1C2 34633787 KRTJIJLMNMEDGS-QGZVFWFLSA-N 256.345 3.871 30 1 CHEF C=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O 40864262 IGADIABMBWQWTN-KRWDZBQOSA-N 296.322 3.533 30 1 CHEF O=C1/C(=N/Nc2cccc(Cl)c2)C(O)=Nc2ccccc21 96910614 UCNDNLINOMDKIR-UYRXBGFRSA-N 299.717 3.592 30 1 CHEF COc1ccc(C/N=C2/C=C(O)CC(C)(C)C2)cc1 102007683 LBLMUXFFNJSWIL-LGMDPLHJSA-N 259.349 3.898 30 1 CHEF CC(=O)OCCC/C=C/C=C/C#Cc1cccs1 238778222 PNKIBLCEZQBCEA-ZUVMSYQZSA-N 260.358 3.555 30 1 CHEF C#Cc1cccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1 586879693 IVYMORWBKKRWDO-UHFFFAOYSA-N 287.244 3.625 30 1 CHEF CCCc1c(O)ccc2c1O[C@](C1CC1)([C@H](C)C#N)CC2=O 587467572 FDPUXHUTRRMLDO-ZMZPIMSZSA-N 299.370 3.618 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C(C)=O)c1 587904771 WSZKBVJEPJNFQZ-UHFFFAOYSA-N 284.742 3.951 30 1 CHEF CC(=O)C=CC=C(C)C=C[C@H]1C(C)=C[C@@H](O)CC1(C)C 2356380916 VFISUJDCZMSIKT-SJORKVTESA-N 274.404 3.987 30 1 CHEF CC(=CC(=O)O)CCC=C(C)CC[C@H]1OC1(C)C 2356489619 DIAZNFMKLJLDNM-CYBMUJFWSA-N 252.354 3.701 30 1 CHEF C=C1[C@H](OC(C)=O)C[C@@H]2[C@H]3CC[C@@H](C)[C@@]12CC3(C)C 36471252 UZRAQUNNGNYEHD-RSIOIPMRSA-N 262.393 3.957 30 1 CHEF C[C@H]1CC[C@@H]2[C@@H]1C1=C(OC2(C)C)c2ccccc2C(=O)C1=O 40412387 NXEJZKWCNHMFFZ-ZLKJLUDKSA-N 296.366 3.634 30 1 CHEF CCCc1cc(-c2ccc(C(F)(F)F)cc2)nc(C#N)n1 49016996 YAQSQYLEPKUMCU-UHFFFAOYSA-N 291.276 3.987 30 1 CHEF N#Cc1c(-c2ccc(F)cc2F)[nH]c2cccc([N+](=O)[O-])c12 587646159 VXQCRJOJISUTJP-UHFFFAOYSA-N 299.236 3.893 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cncc2nc(C)oc12 587911323 DRGBQWGGVPSQPX-UHFFFAOYSA-N 298.729 3.593 30 1 CHEF N#CCC[C@H]1CC[C@]2(CCCN(c3ccccc3)C2)O1 96018786 LBOKPIWBOGIHAH-IRXDYDNUSA-N 270.376 3.508 30 3 CHEF O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccccc1 7900426 CZQSCAXMOZRWIK-DHZHZOJOSA-N 274.323 3.768 30 1 CHEF CCCCCCCCOC(=O)CCc1ccc(O)cc1O 36179302 JBDJEFWYTRPAHZ-UHFFFAOYSA-N 294.391 3.934 30 1 CHEF in-vivo Cc1c/c(=N\N=C/c2ccc(F)cc2)c2cc(F)ccc2[nH]1 64245765 QPKLWAMNDUSMEW-JMIUGGIZSA-N 297.308 3.689 30 1 CHEF C(=Cc1ccccc1)C=NN=c1cc[nH]c2ccccc12 1857592082 DYCOFFMFJIBMDT-UHFFFAOYSA-N 273.339 3.768 30 1 CHEF CC1=CC(=O)c2[nH]c3c4c(ccc3c2C1=O)OC(C)(C)C=C4 14684049 DYBQTAKJNMAOEC-UHFFFAOYSA-N 293.322 3.677 30 1 CHEF CSCC(C)(C)c1nc2cc(C#N)cc(Cl)c2[nH]1 586968725 IBYLADVTIDPKRS-UHFFFAOYSA-N 279.796 3.729 30 1 CHEF CC(=O)C1=CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]3CC[C@@H](O)CC3=CC[C@H]12 2356631242 WCOGCXNOODOZBU-NKOUSSCVSA-N 286.415 3.655 30 1 CHEF CC(=O)CCC=C(C)C=CC1=C(C)C(=O)CC[C@]1(C)CO 2356457629 WISFBGZZZDIQKY-GOSISDBHSA-N 290.403 3.536 30 1 CHEF Cc1ccc([N+](=O)[O-])cc1/N=C/C=C(/O)c1ccco1 102384070 DBIANFQUPCKYFW-MYWVIAIHSA-N 272.260 3.798 30 1 CHEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@]1(C)CCC(=C)[C@]21C 2356657149 WKSUCCVMYJRMFR-MUIFIZLQSA-N 258.361 3.797 30 1 CHEF CC/C=C(\C(=O)c1ccc(Cl)cc1)n1ccccc1=O 29252912 PFEHQAAFGGBOEP-LHHJGKSTSA-N 287.746 3.636 30 1 CHEF CC1=C2C=Cc3c(O)c(C(C)C)cc4c3[C@@]2(C)[C@H](CC1=O)O4 2356713862 UKSUBIRNOIYQJA-QFBILLFUSA-N 296.366 3.850 30 1 CHEF CC(C)(C)[C@@H](C(=O)n1cccc1C#N)c1ccccc1 36387646 UIGGLMRFBCJOII-OAHLLOKOSA-N 266.344 3.830 30 3 CHEF CCCCCCCCC[C@@H](O)[C@@H](N)Cc1ccc(O)cc1 299866907 WWOPPICVIGMOIP-ZWKOTPCHSA-N 293.451 3.764 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)s1 587920470 FVWUXQHLAAPLLR-UHFFFAOYSA-N 273.744 3.682 30 1 CHEF CCC(CC)c1[nH]c2cccc([N+](=O)[O-])c2c1C#N 587646483 BPERGYMAABWXCE-UHFFFAOYSA-N 257.293 3.851 30 1 CHEF C#CCOc1ccc(-c2nc3cc(CC)ccc3[nH]2)cc1 587563983 MPDIXDRHWWRBAO-UHFFFAOYSA-N 276.339 3.804 30 1 CHEF COc1cc(O)oc1/C=N/c1ccc(C(F)(F)F)cc1 6229976 FTKNFMTVLPDLDJ-REZTVBANSA-N 285.221 3.763 30 1 CHEF CC1(C)O[C@@H]1Cc1ccc2[nH]cc(C[C@H]3OC3(C)C)c2c1 13378273 BDCXIQBZUKFYBG-HZPDHXFCSA-N 285.387 3.608 30 1 CHEF Cc1ccc2sn(/N=C/C=C/c3ccccc3)c(=O)c2c1 39025386 KSJSERVFNQVAFN-OKSYWBHRSA-N 294.379 3.919 30 1 CHEF c1ccc([C@@H](/N=C2\CCCCN2)c2ccco2)cc1 169329021 KCSLHPVMEKGFPC-MRXNPFEDSA-N 254.333 3.541 30 1 CHEF N#Cc1cccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c12 587152095 JUZHRMCVUNEZIT-RYUDHWBXSA-N 295.292 3.984 30 1 CHEF C=C(C(=O)O)[C@@H]1CC=C(C)[C@H](OC(C)=O)CC=C(C)CC1 2356586451 AIIVXSLVFBXNTM-JKSUJKDBSA-N 292.375 3.642 30 1 CHEF C=C(C)c1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@@H]2C(=O)CC)cc1 26573994 MKXUKRGNCYWSRF-DODZYUBVSA-N 283.415 3.923 30 1 CHEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)O 85647557 QHGGAWPAZRLCDP-IQWQSGHPSA-N 280.452 3.917 30 1 CHEF N#Cc1cccc(-c2[nH]c3cc(F)ccc3c2C#N)c1 587635420 KXIFULYXCLFKBJ-UHFFFAOYSA-N 261.259 3.717 30 1 CHEF C=CC(C)(C)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587954486 XBEKTUVDEVZKFC-UHFFFAOYSA-N 270.254 3.925 30 1 CHEF CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCN1CCCCC1)C2 1857596135 ICAZGHBRTZVUKB-UMTFQYRWSA-N 262.441 3.760 30 1 CHEF C=CC(C)(C)c1c(OC)oc2c(OC)ccc(C)c2c1=O 15120954 ZAVQZOOWMZNFOZ-UHFFFAOYSA-N 288.343 3.582 30 1 CHEF CCCCCCC[C@](O)(C(=O)OCC)c1ccccc1 43562020 IARBCKUPKZQFRD-QGZVFWFLSA-N 278.392 3.798 30 1 CHEF CC(=O)O[C@@H]1C[C@H](C)[C@]2(CC=C(C)C(=O)C2)[C@H]1C(C)C 85874223 LDEHIZSFHFOEKN-NKKGCODLSA-N 278.392 3.526 30 1 CHEF endogenous,in-man C#CC1CCC2(CC1)CC(=O)c1ccc(O)c(CCC)c1O2 587486081 WWXACWFKMALQRG-UHFFFAOYSA-N 298.382 3.872 30 1 CHEF CC[C@@]1([C@@H](C)C#N)CC(=O)c2ccc3c(c2O1)CCCC3 587503729 IFBVKLQXUMQJQI-SGTLLEGYSA-N 283.371 3.839 30 1 CHEF C=CC(C)(C)c1nc2cc(C#N)cc(Br)c2[nH]1 587954287 NBLBUYLRNNVLNI-UHFFFAOYSA-N 290.164 3.661 30 1 CHEF CCCCCCCCCCCCC=C[C@H](O)[C@@H](N)CO 2356543430 RBEJCQPPFCKTRZ-IRXDYDNUSA-N 285.472 3.534 30 1 CHEF CCCCCCCCC[C@@H]1C[C@]2(CCCO2)NC(=N)N1 2356872153 YPUZNTZISBZHTJ-GDBMZVCRSA-N 281.444 3.520 30 1 CHEF C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1/C=C/C(C)=O 39154112 QDMHHKINLKEGLI-LKZZGXGSSA-N 276.420 3.903 30 1 CHEF COc1ccc2nc(C)cc(SCCC#N)c2c1 84725972 XEMHMGKVTITNOD-UHFFFAOYSA-N 258.346 3.558 30 1 CHEF C(#Cc1nc2cnc3ccccc3c2[nH]1)c1ccccc1 587953773 SWOVKGLRUBIWTI-UHFFFAOYSA-N 269.307 3.511 30 1 CHEF NN=C(N)c1ccc2cc(/C=C/c3ccccc3)ccc2c1 1857753158 ZRNNCCLFYLKOFO-VOTSOKGWSA-N 287.366 3.589 30 1 CHEF Fc1cccc(F)c1C#Cc1cnc2ccccc2c1 1857766504 YPPCMVLWCBBKQB-UHFFFAOYSA-N 265.262 3.913 30 1 CHEF O=C1C=C/C(=C\Nc2cccc3ccccc23)C(O)=C1 104026378 CDXCJJCONREPNX-ACCUITESSA-N 263.296 3.716 30 3 CHEF CCO[C@H]1OC(O)=C(Cl)/C1=N\c1ccc(C)cc1C 102016528 YDNJHRMCTMBALB-AOHITCTBSA-N 281.739 3.735 30 1 CHEF CCCC[C@]12C[C@]1(C#N)C(=O)Nc1ccc(Cl)cc12 101055284 RLPQCZRRUVMDKL-CABCVRRESA-N 274.751 3.634 30 1 CHEF COc1cc(O)c(C(=O)/C(C)=C/c2ccccc2)c(OC)c1 66251071 TUMYDFOVNGBOHD-FMIVXFBMSA-N 298.338 3.696 30 1 CHEF Cc1cc(-c2ccc(O)cc2)c(Cl)c(/C=N/O)c1O 71294240 WRDSMSUBXPVHIO-FRKPEAEDSA-N 277.707 3.535 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(C)c(C)c1 587909318 OVOSEDLFGQSRNY-UHFFFAOYSA-N 271.747 3.760 30 1 CHEF C[C@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21 11592936 GYXFOOCGIVDNFH-UODWBKHISA-N 286.415 3.943 30 1 CHEF CCCCCCCc1[nH]c2ccccc2c(=O)c1[N+](=O)[O-] 169308219 YAUCUCMZWVUHRV-UHFFFAOYSA-N 288.347 3.949 30 1 CHEF Clc1cnc2[nH]c(C#Cc3ccccc3)nc2c1Cl 587953754 SKTJZUDAYXGIBK-UHFFFAOYSA-N 288.137 3.665 30 1 CHEF C=C(C)[C@@H]1CC[C@](C)(O)[C@]2(C)CC[C@](C)(O)[C@@]2(C)C1 2356801481 RNVQSRWOSYQRPA-NRKLIOEPSA-N 266.425 3.671 30 1 CHEF CC(C)C1=CC(=O)C2=C3OC(=O)C4=C3[C@](C)(CC=C12)CCC4 2356859463 SUVNZKPKTKQRDF-IBGZPJMESA-N 296.366 3.779 30 1 CHEF CC[C@@H](C(=O)n1cccc1C#N)c1ccccc1C 36387650 KSYVYOABHDNWBY-CQSZACIVSA-N 252.317 3.502 30 3 CHEF CN1CCCCCC1=Nc1ccc(Cl)cc1C#N 2356376780 ZDJUUPRZEGBITE-UHFFFAOYSA-N 261.756 3.747 30 1 CHEF CCCCCCCC[C@@H]1C[C@H](O)C[C@]2(CCCCN2)O1 2356326121 UJXYVTVRPSEWJA-BBWFWOEESA-N 283.456 3.747 30 1 CHEF C(#Cn1ccnc1CCc1ccccc1)c1ccccc1 72176483 FISGKAPWELCNIC-UHFFFAOYSA-N 272.351 3.526 30 1 CHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(F)c(F)c2[nH]1 587189773 DRSJJUQXWIQBMD-SECBINFHSA-N 299.280 3.853 30 1 CHEF Cc1cc(C(=O)c2coc3cc(C#N)ccc23)cc(Cl)n1 587277879 GYISLMIQYQOBJA-UHFFFAOYSA-N 296.713 3.892 30 1 CHEF Cc1ccc2c3c1CCC[C@](C)(O)[C@@]3(C)C(=O)C(C(C)C)=C2 14690047 XMQVKRAEEXPSNC-VQTJNVASSA-N 298.426 3.962 30 1 CHEF COc1ccc(OC)c(/N=C/CC(=O)c2ccccc2)c1 169690059 FFRHAYNFZQGDMV-WOJGMQOQSA-N 283.327 3.679 30 1 CHEF N#Cc1cccc(-c2cnnc(-c3cccc(F)c3)c2)c1 13673511 KVQODEJTLJVMEH-UHFFFAOYSA-N 275.286 3.821 30 1 CHEF CCOC(=O)[C@@]1(CCCCCCc2ccccc2)CO1 40631826 GBSVSYCJNXLAIH-QGZVFWFLSA-N 276.376 3.512 30 1 CHEF COc1ccc(C(=O)C=Cc2ccccc2)c(OC)c1OC 2356409142 ANPMSQPDCXKUJG-UHFFFAOYSA-N 298.338 3.609 30 1 CHEF CCCCCCCCc1noc(C2=CCCN(C)C2)n1 36289018 HMYPVGAZYPDSOL-UHFFFAOYSA-N 277.412 3.692 30 1 CHEF C=C(C)CCN1C(=O)N[C@H](c2ccccc2)C(C(C)=O)=C1C 36382021 ITAUGXQAPKTKFA-QGZVFWFLSA-N 298.386 3.582 30 1 CHEF Cc1cc(C(F)(F)F)nc(N/N=C/c2ccccc2C)n1 40379910 ODFHTLQKUORKPK-QGMBQPNBSA-N 294.280 3.558 30 1 CHEF CCc1cc(N)ccc1C#Cc1cc(Cl)ccc1OC 587899762 FESVMHPXIVYCAA-UHFFFAOYSA-N 285.774 3.893 30 1 CHEF C#CCOc1ccc(-c2nc3cc(C)c(OC)cc3[nH]2)cc1 587562964 ADZZLXNHWVDGIE-UHFFFAOYSA-N 292.338 3.559 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(CN)ccc1C 587901353 ZTSQICZWKKDIRG-UHFFFAOYSA-N 285.774 3.516 30 1 CHEF C=CCOc1cc(C)c2c(c1C(C)C)C=C(C)C(=O)C2=O 1772573067 PYEOFWUXZDOAMR-UHFFFAOYSA-N 284.355 3.852 30 1 CHEF CC(=O)Oc1ccc2c3c1[C@@H]1O[C@@H]1c1cccc(c1-3)[C@@H]1O[C@H]21 5883352 WMKVLWDGVRQMEB-MLHJIOFPSA-N 292.290 3.531 30 1 CHEF O=C(NCCCCCCS)c1cc2ccccc2o1 13609396 YVIASJPHDQEBCR-UHFFFAOYSA-N 277.389 3.653 30 1 CHEF N#Cc1c(N)cccc1Sc1ccccc1Cl 5933966 ICAGMNDXSMYTTM-UHFFFAOYSA-N 260.749 3.945 30 1 CHEF in-vivo C#Cc1cccc2c1C[C@H](N(CCC)CCC)CC2 13732321 LYBXSCJLHDEMEU-QGZVFWFLSA-N 255.405 3.647 30 1 CHEF C=C1C(=O)c2ccccc2O[C@H]1c1ccc(C)cc1 26016041 WWHVDNPEMCMODN-QGZVFWFLSA-N 250.297 3.868 30 1 CHEF CCC1=C(c2ccc(O)cc2)C(=O)c2ccccc21 26279515 FPOCYYZBSDUHLE-UHFFFAOYSA-N 250.297 3.909 30 1 CHEF C[C@@H](CCC#N)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587508373 VCKVWGBVJGPTQV-SJCJKPOMSA-N 283.371 3.839 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3cncc(Cl)c3[nH]2)c1 587187680 JMMNEAXJPKEDPH-VIFPVBQESA-N 282.734 3.905 30 1 CHEF C/N=C(S)\N=N/C1=C(O)c2cccc3cccc1c23 102488850 KRWQZIWIXGPFKD-MSUUIHNZSA-N 269.329 3.905 30 1 CHEF C=C[C@@](C)(/C=C/c1ccc(O)cc1)CC[C@H](O)C(C)(C)O 29052044 QIXGHNLALDUHDP-BSFHNJQISA-N 290.403 3.510 30 1 CHEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C=C[C@]2(C)[C@H](O)CC[C@H]12 253694247 AZYYCHFCXKSJMA-QMROVXIMSA-N 286.415 3.655 30 1 CHEF N#Cc1c(-c2cc(F)cc(F)c2)[nH]c2c(C(=O)O)cccc12 587638116 UGBYSOGFCMXHMO-UHFFFAOYSA-N 298.248 3.683 30 1 CHEF C=C[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587816196 VEDIORSSSWFVLO-ISVAXAHUSA-N 284.172 3.524 30 1 CHEF CC(C)[C@H](C#N)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587507867 UIOVTNLZXHQENO-RDJZCZTQSA-N 283.371 3.695 30 1 CHEF N#CCCC[C@H]1c2ccc(F)cc2C[C@H]2CCCN12 963097067 FHLJIHITPBPPLS-ZBFHGGJFSA-N 258.340 3.581 30 1 CHEF Cc1c(C#N)c2ccccc2c2nc3ccccc3n12 13219144 KWWBYCSMNGLBLX-UHFFFAOYSA-N 257.296 3.821 30 1 CHEF C[C@@H](c1cc2ccccc2s1)N(O)C(=O)C(F)(F)F 13762794 DYWMIYWAVMISQL-ZETCQYMHSA-N 289.278 3.742 30 1 CHEF CCCC/N=C(\S)[C@]1(c2ccccn2)CCCS1 26741756 UVLABEAWQLXGGD-CQSZACIVSA-N 280.462 3.932 30 1 CHEF C=CCN(C)[C@@H]1Cc2ccc(O)cc2[C@H]1c1ccccc1 27425059 XWQIFHFKVSCKAY-RTBURBONSA-N 279.383 3.567 30 1 CHEF CCN(C)C[C@@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1 36429583 LRLXPHDTXILKAC-HOCLYGCPSA-N 281.403 3.875 30 1 CHEF CC1(C)C[C@@H]2C[C@@](C)(CN2/C=C2/CCCCC2=O)C1 100593328 SXBNAILUCUXUFL-URPBKQNGSA-N 261.409 3.914 30 1 CHEF Cc1c(F)cc(-c2nc3ccc(C#N)cc3[nH]2)cc1F 587133436 XCURFKZAWQYXNB-UHFFFAOYSA-N 269.254 3.688 30 1 CHEF COc1cc2nc(-c3ccc(C)c(C#N)c3)[nH]c2cc1C 587189123 YNJGCLJALGBUKS-UHFFFAOYSA-N 277.327 3.727 30 1 CHEF CCCc1c(O)ccc2c1O[C@@](CC)([C@@H](C)S)CC2=O 587492191 NLMPETGYHWMKNW-QLJPJBMISA-N 294.416 3.777 30 1 CHEF COC(=O)C[C@H]1CC=CC(=O)C1=C(C)C=Cc1ccccc1 2356428195 AOUVDXTWQKSVNG-MRXNPFEDSA-N 296.366 3.725 30 1 CHEF C=C1C[C@H]2C=C[C@@H](C[C@]3(COC)[C@@H]1CC3(C)C)[C@@]1(C)O[C@@H]21 2356596186 BOGXZPIAGAAAND-DGUWLTKGSA-N 288.431 3.975 30 1 CHEF O=C(/C=C/c1c[nH]c2ccccc12)c1ccc(O)cc1 5948743 DUFRKBZXGNZLSV-JXMROGBWSA-N 263.296 3.770 30 1 CHEF Cc1ccc(-c2ncnc3c(C#N)c4ccccn4c23)cc1 6809615 UBAPOEZSTPGVRA-UHFFFAOYSA-N 284.322 3.730 30 1 CHEF CCCCCCCCCCCCCC[C@H]1N[C@@H](CO)[C@@H]1O 44093559 VJAWFIMGECOXKZ-FGTMMUONSA-N 299.499 3.771 30 1 CHEF C=CCNC(=S)N1CC[C@@H]2C[C@H]1c1c(Cl)cccc12 61924072 SINSPZZRRUNMPE-MFKMUULPSA-N 292.835 3.635 30 1 CHEF C=C(C)[C@H]1CCc2cc(C)c(O)cc2[C@@H]1CCC(=O)OC 82152582 XUNCSURRZFVYFI-HUUCEWRRSA-N 288.387 3.876 30 1 CHEF O=C1/C(=C/c2cscn2)CCC/C1=C\c1cscn1 103250937 AEWMEKVEKGCYJI-ZVSIBQGLSA-N 288.397 3.820 30 1 CHEF C/C(=N\OCCCCCC(=O)O)c1ccc(Cl)cc1 169332836 FYHISMNISFXFNJ-LFIBNONCSA-N 283.755 3.726 30 1 CHEF N#Cc1ccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2c1 587084402 LSUKMPDMTUYDQB-UHFFFAOYSA-N 294.745 3.563 30 1 CHEF COc1cc2c3c(c1)O[C@@](CC#N)(CC(C)(C)C)[C@@H](C2)C3=O 587427943 MBJPELLKQBMBOY-UGSOOPFHSA-N 299.370 3.531 30 1 CHEF CCCN(CCC)C(=O)/C=C/C(=O)c1ccc(Cl)cc1 1857610921 RZLYILDHQIDAKU-MDZDMXLPSA-N 293.794 3.728 30 1 CHEF Cc1ccc(C(=O)C=Cc2ccc(Br)o2)o1 2356319113 DAQYKYFAQFRFOE-UHFFFAOYSA-N 281.105 3.840 30 1 CHEF N#CCC[C@@H]1CC[C@]2(CCCN(Cc3ccccc3)C2)O1 96018818 UYHMKNYBWZTYMP-MSOLQXFVSA-N 284.403 3.504 30 3 CHEF C=CC(C)(C)c1nc2c(Cl)c(Cl)cnc2[nH]1 587954305 OFWAEYGFOPQEOW-UHFFFAOYSA-N 256.136 3.728 30 1 CHEF C=CCC(C)(C)c1nc2ccc(Br)c(O)c2[nH]1 587954409 SUPDLORQVMFQTC-UHFFFAOYSA-N 295.180 3.885 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2ccccc2n1 587913439 VBSPCVQRFXCYDP-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cscc1C=O 587920534 HEMIBCJVTXOZJQ-UHFFFAOYSA-N 276.744 3.622 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(F)c1 587916384 KBVJQQGRVARXEW-UHFFFAOYSA-N 285.705 3.759 30 1 CHEF COc1ccc(/N=C/CC(=O)c2ccc(C)cc2)cc1OC 169688867 MEUWRYGQRQHDPZ-YBFXNURJSA-N 297.354 3.988 30 1 CHEF C=CCn1c(C)cs/c1=N\N=C\C=C\c1cccs1 169338303 WZCRJRLBPNSFFN-MBQSJGJXSA-N 289.429 3.705 30 1 CHEF C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C 230123380 BFPYWIDHMRZLRN-OMQSBVIBSA-N 296.410 3.613 30 1 CHEF world C=C1C(=O)O[C@@H](CCCC)[C@@H]1CCc1ccccc1 299825812 FYBYSEGZAOWQAY-CVEARBPZSA-N 258.361 3.907 30 1 CHEF CC[C@@H]1OCCC[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 586911861 MSPHFULKNJZQLL-GWCFXTLKSA-N 289.766 3.761 30 1 CHEF C=CC[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1 587488031 HRYZHQZKQZMEMY-INIZCTEOSA-N 260.333 3.645 30 1 CHEF O=C(O)CCc1ccc(C#CC2CCCCC2)cc1 653735564 PHQFXSGBQKCXTC-UHFFFAOYSA-N 256.345 3.636 30 1 CHEF C=CCc1cc(O)c(O)cc1[C@H](C=C)c1ccc(O)c(O)c1 1772614255 OCSISESQQFSEOF-CYBMUJFWSA-N 298.338 3.555 30 1 CHEF CC(=O)/C(=N\Nc1ccccc1)Oc1cccc(Cl)c1 13473556 VCWZRKFYEPRECL-OBGWFSINSA-N 288.734 3.733 30 1 CHEF CCC#C[C@]1(C(F)(F)F)OC(=O)Nc2cccc(F)c21 13474517 ONRIKESGIHQCDK-LBPRGKRZSA-N 287.212 3.559 30 1 CHEF C=C(CCC)C(=O)c1ccc(O[C@@H](C)C(=O)O)c(C)c1C 28713763 KVOIXUBXWJKGBL-ZDUSSCGKSA-N 290.359 3.694 30 1 CHEF C=C(C(=O)O)C(=O)c1ccc(-c2ccccc2Cl)cc1 34778368 VJOVYICJCLGRLT-UHFFFAOYSA-N 286.714 3.831 30 1 CHEF O=C(/C=C(O)/C=C/c1ccc(CO)o1)/C=C/c1ccccc1 101649909 AFIPOUMLHNDEQJ-JJWADDQGSA-N 296.322 3.510 30 1 CHEF C[C@]1(CO)CCC2=C1CC[C@@H]1[C@@H]2CCC2=CC(=O)C=C[C@@]21C 504044648 GCYZSDGHIVBKJR-XLNTUCKNSA-N 298.426 3.967 30 1 CHEF biogenic CCc1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587191437 ZXYATAMYQLBTLP-UHFFFAOYSA-N 279.343 3.676 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2c(C)cccn12 587912173 HWOYDHPOFAAINQ-UHFFFAOYSA-N 296.757 3.705 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(F)ccc(N)c1F 587915867 YOUQAVLJFYOIFN-UHFFFAOYSA-N 293.700 3.609 30 1 CHEF C#CCOc1cccc([C@@H]2NCCc3c2sc(C)c3C)c1 963025367 NZOSPFFDDYBNBL-KRWDZBQOSA-N 297.423 3.612 30 1 CHEF CCOc1cccc(-c2ccc(C(=O)O)c(CS)c2)c1 1772615436 BPPKBWVZXVAHID-UHFFFAOYSA-N 288.368 3.880 30 1 CHEF CN(C)c1ccc(C=CC(=O)c2nc3ccccc3[nH]2)cc1 1857616129 CZFRSDJMVHGIIZ-UHFFFAOYSA-N 291.354 3.525 30 1 CHEF CO[C@@H]1CCCc2nc(Nc3ccc(C#N)cc3)sc21 1857653398 YUNXCNOXOUFNNJ-CYBMUJFWSA-N 285.372 3.782 30 1 CHEF N#Cc1cc(-c2ccccc2)oc1N/C=C1\C=CC=CC1=O 103991328 ZUYNOWSLSJEVRZ-WYMLVPIESA-N 288.306 3.809 30 3 CHEF C#CCc1c(Cl)cc(N/C=N/OCCC)cc1Cl 103184585 ZFHHHVXQQMMOCO-UHFFFAOYSA-N 285.174 3.951 30 1 CHEF Cc1nc2c(OCc3ccccc3)cccn2c1CCC#N 27995978 RTQYJPLODIAEKU-UHFFFAOYSA-N 291.354 3.678 30 1 CHEF Nc1ccc(C(=O)/C=C/c2ccc3[nH]ccc3c2)cc1 66078349 AYXGJTVBVRLXKS-KRXBUXKQSA-N 262.312 3.646 30 1 CHEF CCCCCCCc1cn(Cc2ccccc2)nn1 72160197 YNBCQIZQXSFQSF-UHFFFAOYSA-N 257.381 3.839 30 1 CHEF N=C(N)c1ccc2cc([C@@H]3O[C@@H]3c3ccccc3)ccc2c1 43023621 RZYGGGSOUBZFKW-MSOLQXFVSA-N 288.350 3.936 30 1 CHEF C=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(OCOC)cc3)CC[C@H]12 95563089 WGBXQTVEOBVHHN-KVSKMBFKSA-N 298.382 3.549 30 1 CHEF COc1ccc(/C=C/C(=O)c2ccc(C)o2)c(F)c1 98084057 OJCDVCRTJGYVII-FNORWQNLSA-N 260.264 3.632 30 1 CHEF C(#CCCc1c[nH]cn1)CCCCc1ccccc1 13795232 MSBRTBBFZFRZEJ-UHFFFAOYSA-N 252.361 3.759 30 1 CHEF in-vivo Cn1cc(/C=C/C(=O)c2ccc(O)cc2)c2ccccc21 5799181 BKXODHXPUBTFLR-DHZHZOJOSA-N 277.323 3.780 30 1 CHEF CC(=O)O[C@@H]1C[C@@H](C)[C@]2(CC=C(C)C(=O)C2)[C@H]1C(C)C 85874221 LDEHIZSFHFOEKN-VDNDLQMASA-N 278.392 3.526 30 1 CHEF in-man CCOC(=O)[C@@H](C#N)/C=N/c1ccc(-c2ccccc2)cc1 169685579 HOIXXYKXSDKCML-UOEVCUDDSA-N 292.338 3.759 30 1 CHEF COc1ccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2c1 587191950 UXGINHZTZQLOIZ-NSHDSACASA-N 293.326 3.583 30 1 CHEF CC(=NCc1ccccn1)C1=C(O)C[C@@H]2[C@H]1C2(C)C 2356810866 BCFUBANBMGBWHF-IUODEOHRSA-N 256.349 3.531 30 1 CHEF O=C1C(=O)c2ccccc2C(O)=C1Cc1ccc(Cl)cc1 13756586 XPNDGLZCLSCASE-UHFFFAOYSA-N 298.725 3.617 30 1 CHEF O=C(O)c1c(CCS)c2ccccc2n1-c1ccccc1 38410379 BEQUXWWHJBCNQK-UHFFFAOYSA-N 297.379 3.801 30 1 CHEF C=CCc1ccc(OC)c(-c2cccc([N+](=O)[O-])c2)c1 72142332 KGYGEVLJIYJHOQ-UHFFFAOYSA-N 269.300 3.999 30 1 CHEF CCCC#CC#CCC/C=C\C=C/C(=O)N1CCCCC1 238787697 VYENVEBBWALSJT-GDJGEBBSSA-N 283.415 3.698 30 1 CHEF CC(C)(C)c1ccc2nc(-c3cnc(C#N)s3)[nH]c2c1 587022705 VMGTUFXEAWVYSX-UHFFFAOYSA-N 282.372 3.856 30 1 CHEF Cc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1 587279651 ZBYJVYDQXUKPDA-UHFFFAOYSA-N 261.280 3.844 30 1 CHEF Cc1ccccc1-c1[nH]c2c(C(=O)O)cccc2c1C#N 587638739 USMFZDSULYLJPS-UHFFFAOYSA-N 276.295 3.713 30 1 CHEF C#CCN[C@@H]1CCc2c(OCCc3ccccc3)cccc21 1857629439 NTZHVXRZGNYLJY-LJQANCHMSA-N 291.394 3.518 30 1 CHEF C=CCc1cc(OC)c2c(c1)[C@H](O)C[C@@H](c1ccccc1)O2 1627648 ORUKTCUIKZCRKO-SJORKVTESA-N 296.366 3.981 30 1 CHEF C=C[C@@](C)(/C=C/c1ccc(O)cc1)CC[C@@H](O)C(C)(C)O 29052048 QIXGHNLALDUHDP-BDULIULHSA-N 290.403 3.510 30 1 CHEF N#Cc1ccc2nc(-c3coc4cc(F)ccc34)[nH]c2c1 587175116 PRUMFXDHCVIZFZ-UHFFFAOYSA-N 277.258 3.987 30 1 CHEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#N)o1)CC2=O 587470617 UQPJVAHRAIBVAD-MRXNPFEDSA-N 297.310 3.516 30 1 CHEF N#Cc1c(-c2ccccc2F)[nH]c2cccc([N+](=O)[O-])c12 587645551 CCCQGNURQYLWEY-UHFFFAOYSA-N 281.246 3.754 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2occc2c1 587910265 SGMVMPKRGMYFDM-UHFFFAOYSA-N 283.714 3.890 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(S)c(N)c1 587918669 DAMVXGMJEZCKPX-UHFFFAOYSA-N 289.787 3.619 30 1 CHEF COc1ccc(Sc2cccc3c2C(=O)C=CC3=O)cc1 1857539995 YVVOYXYCSQRNAG-UHFFFAOYSA-N 296.347 3.782 30 1 CHEF CCc1ccc(C#CC2=CC(=O)CC(C)(C)C2)cc1 61921112 QLPNPKWZJDHZFB-UHFFFAOYSA-N 252.357 3.916 30 3 CHEF CSc1ccc(N/C(S)=N/[C@@H](C)C(C)(C)C)cn1 13600640 RPRGSWUQTNVLSM-VIFPVBQESA-N 283.466 3.936 30 1 CHEF C=CCN(C)[C@@H]1C(c2ccccc2)=C[C@H]2CC[C@@H]1C2 27708646 DHGPEGZWIDVWQG-LESCRADOSA-N 253.389 3.986 30 1 CHEF CCCCCCOc1ccc2cc(C(=O)NO)ccc2c1 28091692 LJKONOGXCOXSCA-UHFFFAOYSA-N 287.359 3.918 30 1 CHEF Cc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)cc1 40973425 AMEJOZGAWPCJMA-UHFFFAOYSA-N 275.311 3.771 30 1 CHEF C=C[C@@H](O)/C=C\C#CC[C@H]1O[C@H]1CCCCCCC 85800778 AOXSLJSDFVRCQA-IOVXDWMKSA-N 262.393 3.611 30 1 CHEF in-man C=CCc1cccc2nc(Cc3sc(C)nc3C)[nH]c12 587011565 ILALMCPTXIVATK-UHFFFAOYSA-N 283.400 3.956 30 1 CHEF C=CC[C@@](C)(N)c1nc2cccc(C(C)(C)C)c2[nH]1 587257538 FGVKPLKJAAIORZ-MRXNPFEDSA-N 257.381 3.610 30 1 CHEF N#Cc1cc(-c2ccc(-c3ccccc3)cc2)c[nH]c1=O 95596715 MLQYXGZJDQXYBU-UHFFFAOYSA-N 272.307 3.581 30 1 CHEF Cc1ccc(/N=C/c2c(O)oc3ccccc3c2=O)c(C)c1 102814368 XCHBUUUGQLZPCM-VXLYETTFSA-N 293.322 3.866 30 1 CHEF CCO/C(O)=C/C(C)=N/c1nc2ccccc2s1 103532215 DFMUSSGSMDPUEJ-MXOVAJDFSA-N 262.334 3.825 30 1 CHEF Cc1ccccc1/N=C(\N)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 169325665 XNPIPCPSLVREEH-DDUZABMNSA-N 285.435 3.746 30 1 CHEF C#Cc1cccc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1 586880546 NQHLISYPRVIQSO-UHFFFAOYSA-N 288.137 3.913 30 1 CHEF C#CCN1CCC(/C=C/c2ccc(C3CC3)cc2)CC1 1857551280 ZXUYGLWTOBEVCF-ONEGZZNKSA-N 265.400 3.922 30 1 CHEF CC(C)=NNc1ccnc(SCc2ccccc2)n1 5601637 ZYSSSVLLWGEHKF-UHFFFAOYSA-N 272.377 3.577 30 1 CHEF Fc1cc(F)c(/N=C(\S)c2ccccn2)c(F)c1 26998205 GUCWBUHMPKYENJ-UHFFFAOYSA-N 268.263 3.507 30 1 CHEF C/[N+](=C/c1ccc(/C=C2/C=Cc3ccccc32)cc1)N=O 27861861 IKKSMRLNTKXAOQ-IKKKYKSWSA-N 275.331 3.997 30 1 CHEF CCCCCCCCCCOc1ccc2nncn2n1 49783881 DEUCTEAFDKIILZ-UHFFFAOYSA-N 276.384 3.644 30 1 CHEF C#Cc1ccc2c(c1)Cc1c-2nc2cccc3c2c1CC3 587215210 JNPCHEWKLJYEAX-UHFFFAOYSA-N 267.331 3.886 30 1 CHEF N#Cc1c(C2CC(F)(F)C2)[nH]c2cc(F)ccc12 587633604 HLYLPGLJEGQGDX-UHFFFAOYSA-N 250.223 3.691 30 1 CHEF O/N=C/c1ccc(-c2ccc(O)cc2)c2occc12 28819899 UJGSAOAFMWYCAT-CXUHLZMHSA-N 253.257 3.614 30 1 CHEF CCc1cccn1C1=CC(C)(C)Oc2ccc(C#N)cc21 29346412 QFNNGEFGETZTEA-UHFFFAOYSA-N 278.355 3.982 30 1 CHEF COc1ccc2c(N/N=C\c3ccccc3F)ccnc2c1 64564874 IYOHVCYGVKHGKW-JAIQZWGSSA-N 295.317 3.829 30 1 CHEF O=C(/C=C/c1ccccc1Br)c1ccc[nH]1 98081999 PODSHPQEVUHEDT-BQYQJAHWSA-N 276.133 3.673 30 1 CHEF C=CCc1ccc(OCc2nc(C)c(C)nc2C)c(OC)c1 103300828 KFVVBWUALJTCBA-UHFFFAOYSA-N 298.386 3.718 30 1 CHEF C=C1C=C[C@H]([C@@]2(C)CC[C@H](OC(C)=O)C(C)(C)O2)CC1 238774194 YRHFMIDLAIBYGT-YQQAZPJKSA-N 278.392 3.788 30 1 CHEF O=C1Nc2ccc(Cl)cc2/C1=N/c1ccc2cc[nH]c2c1 299840810 WHYGHYUGFFZBNL-UHFFFAOYSA-N 295.729 3.894 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)c(CN)c(C)c1 587903300 CAAMJXCLDQJFHX-UHFFFAOYSA-N 299.801 3.824 30 1 CHEF O=C1C(O)=C(Nc2cccc(Cl)c2)C(=O)c2ccccc21 1857557348 WOVKDRVLYWFXLO-UHFFFAOYSA-N 299.713 3.601 30 1 CHEF Cc1cccc2nc(N/N=C\c3ccc(O)cc3)sc12 1857774150 PRRFHUSLAANSOP-SXGWCWSVSA-N 283.356 3.756 30 1 CHEF CC(=O)C=CC1=C(C)C[C@H](OC(=O)C(C)C)CC1(C)C 2356455151 IXKTYYQNBZWEFH-AWEZNQCLSA-N 278.392 3.836 30 1 CHEF CC(C)(C)c1ccc(C#N)cc1NC(=O)Nc1cccnc1 19972 TZABHCVSIHHYCZ-UHFFFAOYSA-N 294.358 3.895 30 1 CHEF CCC1=C2CC[C@]3(CC)[C@H](O)CC[C@@H]3[C@H]2CCC1=O 253712157 ZBYLVISPPYNXGG-ABFRBSLYSA-N 262.393 3.633 30 1 CHEF N#Cc1cccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885007 SOCXYLBJZDLUBL-XJQUKVTJSA-N 277.371 3.902 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cn(C(F)F)nc1C 587915246 MPKAEDUMIVIZHM-UHFFFAOYSA-N 296.704 3.648 30 1 CHEF C=CCCCCCCCC[C@@H]1C[C@@H](CC(=O)O)C(=O)O1 2356640512 FQFANWKSMOTSKK-UONOGXRCSA-N 282.380 3.700 30 1 CHEF Cc1cccc(C)c1/C(=N\CCN(C)C)c1ccccc1 7078275 XGMHEJVUQOFFGR-VXPUYCOJSA-N 280.415 3.702 30 3 CHEF CCCc1cc(-c2cccc(CC)c2)nc(C#N)n1 58591638 OQVCDUQURLATAT-UHFFFAOYSA-N 251.333 3.530 30 1 CHEF COC(CC1=CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)OC 73224668 IDSAEMFQCPUIHH-JCURWCKSSA-N 280.408 3.727 30 1 CHEF CC(=O)O[C@@H]1[C@H](C(C)C)CCC(C)=CCC[C@@]2(C)O[C@H]12 2356462587 XXKNUIOBVIPJND-YLFCFFPRSA-N 280.408 3.868 30 1 CHEF C=C[C@H](O)C=CC#CC[C@@H]1O[C@H]1CCCCCCC 2356730692 AOXSLJSDFVRCQA-ULQDDVLXSA-N 262.393 3.611 30 1 CHEF ON=C1c2ccccc2-c2cc(Br)ccc21 253652211 WSUJCWGNQQZDPY-UHFFFAOYSA-N 274.117 3.656 30 3 CHEF CC(=O)c1ccc(/C=C/C(=O)c2ccccc2)cc1 29040274 GOCXLFHYJMDOCV-FMIVXFBMSA-N 250.297 3.785 30 1 CHEF N#Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1 45285819 QTOMVEKSPMGMLW-UHFFFAOYSA-N 278.340 3.820 30 1 CHEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@@H]5O[C@@H]5CC[C@]34C)[C@@H]1CC[C@@H]2O 66251952 KZPYFZKJJONAHZ-JGRZZSDMSA-N 290.447 3.767 30 1 CHEF C=C1C(=O)N(c2ccccc2)N(c2ccccc2)[C@@H]1CC 299871184 XZLCEWIMBBFZHH-QGZVFWFLSA-N 278.355 3.790 30 1 CHEF COc1ccc(Cl)cc1C#CC/C=C/Br 587898832 RWYJFGJXSBSWLT-XBXARRHUSA-N 285.568 3.999 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1CN(C)C 587901494 FSPLHSYJFGRJRW-UHFFFAOYSA-N 299.801 3.810 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2cncnc2c1 587907116 DQDFQOCDTDQYHR-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF C[C@H]1CC2=C(O1)C(=O)c1c(ccc3c1CCCC3(C)C)C2=O 2356378192 ZJJITLRIOBUSGZ-JTQLQIEISA-N 296.366 3.742 30 1 CHEF Cc1nc(C#Cc2cccnc2)c(-c2ccccc2)s1 13680919 WPXSUSHLOJMPKL-UHFFFAOYSA-N 276.364 3.913 30 1 CHEF C=C(Cc1ccc(O)cc1)c1cc(CC(C)=O)ccc1OC 14887324 JBPSUHIQBQGKGR-UHFFFAOYSA-N 296.366 3.788 30 1 CHEF O=C1C(=O)c2ccccc2C2=C1CC[C@@H](c1ccccc1)O2 28021215 XUGUBVAGWOTZPF-INIZCTEOSA-N 290.318 3.715 30 1 CHEF C[C@@H]1[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]2CC[C@@]1(C)C(=O)O 40511730 YQCXFQRUVLISPY-MWCDDAAMSA-N 288.387 3.605 30 1 CHEF CCCCCCCCCCN1CCC[C@@H](C(=O)NCC)C1 59378216 KSVLIWUNKDYWIH-QGZVFWFLSA-N 296.499 3.975 30 1 CHEF C=CC[C@]1(C)C[C@@]2(C)C[C@H](Cc3ccccc32)N1C 95558381 SXRFGJMBHBYIEE-CGTJXYLNSA-N 255.405 3.929 30 1 CHEF C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)CCC[C@]57[C@@H]([C@@H]2C[C@H]1C[C@H]37)N4C6 100075343 LXRYNQDTYNAGIM-XGVJLFPVSA-N 281.443 3.852 30 1 CHEF in-vitro C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccccc1Cl 103199075 LZAOKPWXKNGMSZ-PWSUYJOCSA-N 278.783 3.703 30 1 CHEF N#C[C@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587504747 KZPCIINFCRANAA-AUUYWEPGSA-N 295.382 3.983 30 1 CHEF Cc1nn(C)cc1-c1[nH]c2ccc(F)c(Cl)c2c1C#N 587631977 ODJKOHKCSYBWSB-UHFFFAOYSA-N 288.713 3.541 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccsc1C=O 587918630 BFXOEQNCACUEPY-UHFFFAOYSA-N 276.744 3.622 30 1 CHEF CCCCC[C@]1(C)C=C(c2ccc(C)cc2)[C@H](C#N)C(=O)N1 1772635961 STMFTJJNTRJQHT-PKOBYXMFSA-N 296.414 3.987 30 1 CHEF CCNC=C(C(=O)c1ccccc1)c1ccccc1 2356735602 MXJCCIQWCIXDJL-UHFFFAOYSA-N 251.329 3.520 30 1 CHEF Cc1ccc(NC(=S)N/N=C2\CCc3ccccc32)cc1 6331921 PPEFZROLEABWNL-KNTRCKAVSA-N 295.411 3.632 30 1 CHEF CC1=C(O)C(=O)C=C2C1=CC=C1C(C)(C)C(=O)CC[C@]21C 27189212 WGLJVVLOYIJLOY-GOSISDBHSA-N 284.355 3.589 30 1 CHEF C=CCCC[C@](C#N)(c1ccccc1)N1CCCC1 31819605 ARNNFJXCAAQKKR-KRWDZBQOSA-N 254.377 3.858 30 1 CHEF COc1ccc2nc(/N=C/c3ccc(O)cc3)sc2c1 103189273 KAGUEVACNDTNKQ-CXUHLZMHSA-N 284.340 3.761 30 1 CHEF CC[C@@H](C)n1ccc(C#Cc2cc(Cl)ccc2OC)n1 587913614 YXZTVDZCSQMKIH-GFCCVEGCSA-N 288.778 3.916 30 1 CHEF CC(C)(C)c1ccc2nc(C#Cc3ccccc3)[nH]c2n1 587953904 WQIVGAQKEAAHPW-UHFFFAOYSA-N 275.355 3.655 30 1 CHEF CCCCCCCN1CCN=C1Nc1ccccc1 38144589 YRUKFHXAGNSQER-UHFFFAOYSA-N 259.397 3.741 30 3 CHEF N#Cc1ncc(-c2ccc(O)cc2)cc1-c1ccc(O)cc1 26259975 PJWPCKYLQYNMDZ-UHFFFAOYSA-N 288.306 3.698 30 1 CHEF N#Cc1cc(-c2ccc3c(O)cccc3c2)ccc1O 73196773 RXNMNKYCBXZYNQ-UHFFFAOYSA-N 261.280 3.790 30 1 CHEF N#Cc1ccc2c(c1)[C@H](Cc1ccc(Cl)cc1)[C@@H](N)CC2 88260554 NTQWVXHEHNSMKT-ROUUACIJSA-N 296.801 3.811 30 1 CHEF CN1CCC/C1=N/CCCSc1c[nH]c2ccccc12 100826355 URNLJDXQPLMCDO-MSUUIHNZSA-N 287.432 3.774 30 1 CHEF O=c1c([N+](=O)[O-])ccc[c-]1/C=N/c1cccc2ccccc12 169690146 RGASHTIIGJKVTF-WOJGMQOQSA-N 291.286 3.578 30 1 CHEF C#CCC1(c2nc3ccc(F)cc3[nH]2)CCCCC1 586877691 KOBGXGLUGJCAQD-UHFFFAOYSA-N 256.324 3.927 30 1 CHEF Cc1cs/c(=N/C(C)C)n1/N=C/[C@@H](C)c1ccccc1 103460196 VHWALAWRLUPVJM-YLEYWWNFSA-N 287.432 3.805 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)c(N)cc1F 587915205 KRSKPSQWOBSFLF-UHFFFAOYSA-N 293.700 3.609 30 1 CHEF Cc1ccc(C(=O)/C=C/c2nc3cncc(Cl)c3[nH]2)cc1 587965504 AAESEQQMQMBJKH-VOTSOKGWSA-N 297.745 3.816 30 1 CHEF CCC=CC=CC(=O)CCc1cc(=O)c2ccccc2[nH]1 2356726726 UGVTZPDENQHWKP-UHFFFAOYSA-N 281.355 3.552 30 1 CHEF C=C[C@@H](CC(=O)c1ccc(O)cc1)c1ccc(O)cc1 13378224 AVGYGUNTLQSTKJ-LBPRGKRZSA-N 268.312 3.640 30 1 CHEF biogenic,in-vitro C[C@H]1Nc2ccc(-c3coc(C#N)c3)cc2C(C)(C)O1 13439664 VFDZFFSGUNRXFG-JTQLQIEISA-N 268.316 3.841 30 1 CHEF Fc1ccc2[nH]ccc(=NN=C/C=C/c3ccccc3)c2c1 299807396 CHAWNDCQNVLMIL-SMRQSTPRSA-N 291.329 3.907 30 1 CHEF N#Cc1ccc2c(C(=O)Cc3ccccc3F)coc2c1 587278615 UEXHSZHNMMFDHD-UHFFFAOYSA-N 279.270 3.869 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]cc(C)c2c1 587910422 ZVUNYTOGENVYQL-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF CCCCCCCNC(=S)c1cccnc1S 2008698 XBGLFDQEPUMIDA-UHFFFAOYSA-N 268.451 3.606 30 1 CHEF C[C@H](CSc1c[nH]c2ccccc12)/N=C1\CCCN1C 26474383 KGOAMGRGYVQMOW-XCHVRBFASA-N 287.432 3.773 30 1 CHEF C=CCN1CCc2ccsc2[C@@H]1c1ccccc1 28245235 UBDQPOLNVONQDR-HNNXBMFYSA-N 255.386 3.882 30 1 CHEF CCCC1(c2nc3cc(Cl)nc(C#N)c3[nH]2)CCC1 586877867 SYYDTOMOYICQIQ-UHFFFAOYSA-N 274.755 3.705 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)c1 587187186 DKVARAUPQWZMLG-JTQLQIEISA-N 292.298 3.765 30 1 CHEF N#Cc1cc2nc(CCCCCCN=[N+]=[N-])[nH]c2cc1C#N 587260031 MPIGTLLQZRAPMB-UHFFFAOYSA-N 293.334 3.719 30 1 CHEF COc1ccc(Cl)cc1C#CCc1cc(F)cc(C#N)c1 587916781 RNMWJUAYTVYTHO-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF CC(C)(C)C#C/C=C/CNc1cccc2[nH]c(=O)ccc12 1548758 OPHRECNPXCYSKT-GQCTYLIASA-N 280.371 3.546 30 1 CHEF CCCN(CC1CC1)c1cc(C(F)(F)F)c(C#N)cn1 28950628 FLEBQMLITPURNH-UHFFFAOYSA-N 283.297 3.598 30 1 CHEF CN1C[C@@H](CC#N)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@@H]21 169713640 JKAHWGPTNVUTNB-NVBFEUDRSA-N 299.805 3.695 30 1 CHEF C=CCc1cccc2[nH]c(C=NOCc3ccccc3)nc12 587189831 GFXHIVPYWIRRIA-UHFFFAOYSA-N 291.354 3.842 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)cc1 587905700 FIGNVNUKXMETJJ-UHFFFAOYSA-N 270.715 3.561 30 1 CHEF N#Cc1c(N=CNNc2ccccc2)sc2c1CCCC2 1857748174 UAGSTPNZNKMSJB-UHFFFAOYSA-N 296.399 3.775 30 1 CHEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@]2(COC)[C@@H]1CC2(C)C 2356371251 HWUXKBPGRFANOE-YALNPMBYSA-N 264.409 3.953 30 1 CHEF CC=CC=CC#CC=CC=CCCCCC(=O)OC 2356626187 NWFXMXAIHXHKDH-UHFFFAOYSA-N 258.361 3.968 30 1 CHEF Cc1ccc2ccc(-c3cc(O)cc(C#N)c3)cc2n1 28823080 DYISJDYQAJMMQY-UHFFFAOYSA-N 260.296 3.788 30 1 CHEF in-vivo C=CCOP1(=O)O[C@@H](CC=C)C[C@@H](CC=C)O1 72134253 VUYLZCGZOTVJCE-GTKHYJCHSA-N 258.254 3.623 30 1 CHEF N#Cc1cccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587081175 UIEMLTBOLFEEKE-AWEZNQCLSA-N 295.729 3.764 30 1 CHEF C=CC[C@H]1CO[C@@](CC)(CC(=O)O)c2[nH]c3ccccc3c21 26281398 ZUDLPGZGCYATGT-SGTLLEGYSA-N 299.370 3.938 30 1 CHEF C=C(C)c1ccc([C@H]2C[C@H]3CC[C@@H](N3)[C@@H]2C(=O)CC)cc1 100771820 MKXUKRGNCYWSRF-YWTNHNAXSA-N 283.415 3.923 30 1 CHEF CCCCCCCC(=O)CCc1ccc(O)c(O)c1 135887727 QRHYQUHDFHZYCH-UHFFFAOYSA-N 264.365 3.960 30 1 CHEF N#Cc1c(F)cccc1/N=N/Nc1cccc(F)c1C#N 169312065 WNESOMRDNRCFNV-UHFFFAOYSA-N 283.241 3.819 30 1 CHEF Cc1cnc2[nH]c(-c3cccc([C@H](C)C#N)c3)nc2c1 587189218 ZXFCQMHEZSUCCF-LLVKDONJSA-N 262.316 3.560 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(CO)c1C 587900512 QTHFLNDPJKWNMC-UHFFFAOYSA-N 286.758 3.549 30 1 CHEF C=CCSC1=NC(=O)/C(=C/c2cccs2)S1 2153958 BXJLLZARZPWQOL-CLFYSBASSA-N 267.400 3.638 30 3 CHEF O=C(/C=C/c1ccc2ccccc2n1)c1ccccn1 141241438 KTZCJEDYRYIFPM-ZHACJKMWSA-N 260.296 3.526 30 1 CHEF COC(=O)/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O 473144560 AUJHOKYCBXMGNY-UYCAVVTHSA-N 290.403 3.693 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1N(C)C 587903152 XPAJDOKIQDBNBP-UHFFFAOYSA-N 285.774 3.814 30 1 CHEF Fc1c(Cl)cc2nc(C#Cc3ccccc3)[nH]c2c1F 587953667 PMEJJPBUUUKJJX-UHFFFAOYSA-N 288.684 3.894 30 1 CHEF C#CCN[C@@H]1CCc2c(OCc3ccc(F)cc3)cccc21 1857636032 JGJSANCOXVWNKS-GOSISDBHSA-N 295.357 3.615 30 1 CHEF C[C@@]12CCC(=O)C=C1CCC[C@H]2[C@@H](O)c1ccccc1 28389471 NUZXUYJMSDKMTH-OKZBNKHCSA-N 270.372 3.816 30 1 CHEF Cc1ccc(/N=C/c2nc(-c3ccco3)oc2O)cc1 84559542 HHTUHFBHQHKRDW-CXUHLZMHSA-N 268.272 3.699 30 1 CHEF CCCCCCCCCCCC(=O)C1=C(O)COC1=O 169309527 BJOHTZSKIZOSFS-UHFFFAOYSA-N 282.380 3.845 30 1 CHEF C=C1CCC[C@]2(C)CC[C@](O)(C(C)C)[C@@H](OC(C)=O)[C@@]12C 238743781 IOGKCWCSLWPEGF-MLHJIOFPSA-N 294.435 3.852 30 1 CHEF C/C(=N\O)c1cc(-c2ccc(Cl)cc2)ccc1O 299867101 PWFBFRHYYOUSFU-CXUHLZMHSA-N 261.708 3.911 30 1 CHEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(O)CCC[C@]23C)[C@H]1O 473092162 RTGMANQZMFISMM-SWAOIJHYSA-N 290.447 3.837 30 1 CHEF N#Cc1cccc2nc(-c3ccc4ccccc4c3N)[nH]c12 587253689 NHQFQCSDJRHOQD-UHFFFAOYSA-N 284.322 3.837 30 1 CHEF N#Cc1ccc2c(C(=O)c3csc(Cl)n3)coc2c1 587279877 RRECUXZKJPQVBT-UHFFFAOYSA-N 288.715 3.645 30 1 CHEF CCCc1c(O)ccc2c1O[C@@](C)(CCCC#N)CC2=O 587468153 IKLBRZYISLJKQV-KRWDZBQOSA-N 287.359 3.762 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(F)c1O 587914468 BFSLOQJTWNWCHT-UHFFFAOYSA-N 290.721 3.902 30 1 CHEF C=CC[C@]12C=C(OC)C(=O)C=C1O[C@H](c1ccccc1)[C@@H]2C 2356340944 BZGONHLQLISSBB-FASAQXTFSA-N 296.366 3.953 30 1 CHEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1C=CC(C)=O 2356636666 QDMHHKINLKEGLI-XWTMOSNGSA-N 276.420 3.903 30 1 CHEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(CCC)[C@H](N)C=O 2356426364 VTBWPFCNNQSZOA-FECKYUFXSA-N 275.436 3.557 30 1 CHEF C[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](C#N)C(C)(C)C 103178076 KBBUHVAFLHHTIM-FZMZJTMJSA-N 292.810 3.573 30 1 CHEF C=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/C(=O)OC 138632521 XCDIUVKHQADBDV-GFIAIGKSSA-N 266.381 3.549 30 1 CHEF CCCCCCCCCCCC[N+](C)(C)[BH2-]C#N 195312286 VNHVESIIWVCPMM-UHFFFAOYSA-N 252.255 3.549 30 1 CHEF C/C(=N/Nc1nc(C)cc(-c2ccccc2)n1)c1ccco1 5379449 XBMYNVZJGFJCAE-MOSHPQCFSA-N 292.342 3.881 30 3 CHEF CC(C)/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O 1857770647 NMKXKESSEHUBLH-FBMGVBCBSA-N 289.306 3.738 30 1 CHEF C=C1C(=O)c2cc(C)ccc2O[C@@H]1c1ccccc1 26016304 HFICGTHCZWQRIR-KRWDZBQOSA-N 250.297 3.868 30 1 CHEF CCCOC1(c2nc3ccccc3s2)C=CC(=O)C=C1 6380642 ZTNISCNCNSHFFC-UHFFFAOYSA-N 285.368 3.613 30 1 CHEF C[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccccc1Cl 103199066 LZAOKPWXKNGMSZ-CMPLNLGQSA-N 278.783 3.703 30 1 CHEF C=C1c2cc3[nH]ccc3cc2CN2CC[C@H]1/C(=C/C)C2 104936567 YBWKMVPRGFJPHD-JUNHHFQASA-N 264.372 3.963 30 1 CHEF C=C1C(=O)C=C[C@@H]2[C@@]1(C)CC[C@@H]1C[C@](C)(O)CC[C@@]21C 238768576 IHFRPKCRDFDADJ-FXXCCUJSSA-N 274.404 3.655 30 1 CHEF Cc1cc(=NN=Cc2cccc(F)c2)c2ccc(F)cc2[nH]1 299810934 XDHMWXGBJZUUCZ-UHFFFAOYSA-N 297.308 3.689 30 1 CHEF Cc1ccc(C(=O)/C=C/c2nc3cccc(F)c3[nH]2)cc1 587965704 PCBBVWLXLSKELT-MDZDMXLPSA-N 280.302 3.907 30 1 CHEF CC[C@H](C#N)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503748 IIPHEZGCIGLTAH-FZKQIMNGSA-N 283.371 3.839 30 1 CHEF Cc1cc(Cl)cc2nc(-c3ccc(N)c(C#N)c3)[nH]c12 587249699 PZCZNAPHLQYKIN-UHFFFAOYSA-N 282.734 3.646 30 1 CHEF COc1ccc2nc(C)cc(N/N=C\c3ccccc3)c2c1 61967708 JUDRNGHLANLSBR-UNOMPAQXSA-N 291.354 3.998 30 1 CHEF Cn1c(-c2cccnc2)c(C#N)c2ccc(Cl)cc21 116649959 XEXRJWZOURZUCX-UHFFFAOYSA-N 267.719 3.765 30 1 CHEF CCCCCCCCCC=CCCCC[C@@H](O)[C@@H](N)CO 2356609946 QFTGJVWBKDHFND-ZWKOTPCHSA-N 299.499 3.924 30 1 CHEF CCCCCCCC(=O)C[C@@H](O)c1ccc(O)c(OC)c1 70451056 CWRUTYMHYRFORU-MRXNPFEDSA-N 294.391 3.754 30 1 CHEF biogenic,in-vitro N#Cc1ccc(C2=NO[C@H]3CCCC[C@@H]23)c(C(F)(F)F)c1 95580594 ZPKULMGMEASWIO-YPMHNXCESA-N 294.276 3.870 30 1 CHEF CC1(C)C[C@]2(C)O[C@@H]2[C@@]2(C1)N=NC(=Nc1ccccc1)O2 253677810 MFTSRMJYWLCCSA-RCBQFDQVSA-N 285.347 3.830 30 3 CHEF C=CC(C)(C)c1nc2cc(OC)c(Cl)cc2[nH]1 587954155 GDXLNLFOCLKZPY-UHFFFAOYSA-N 250.729 3.689 30 1 CHEF C[C@@H](Nc1[nH]c2ccc(O)cc2c1C#N)c1ccccc1 14978477 YUUDORNXNYABGN-LLVKDONJSA-N 277.327 3.918 30 1 CHEF C/C(=N\c1ccccc1)C1=C(O)CC(C)(C)CC1=O 5130797 SHZVMOSOEGPDJR-GZTJUZNOSA-N 257.333 3.980 30 1 CHEF CCCCSC1=C(C)C(=O)c2ccccc2C1=O 26658389 DCORJFQVZDXXMH-UHFFFAOYSA-N 260.358 3.873 30 1 CHEF C[C@]12CCC(=O)C=C1CCC[C@@H]2[C@H](O)c1cccc(O)c1 40533509 IWNAILMVWAZHKP-KURKYZTESA-N 286.371 3.521 30 1 CHEF Cc1cc(Cl)cc2c(C#N)c(-c3cnn(C)c3C)[nH]c12 587626000 BHCNPFPIHNBNKW-UHFFFAOYSA-N 284.750 3.710 30 1 CHEF C=C[C@@]1(CC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815003 XMNJXUOUONDUGJ-XPTSAGLGSA-N 298.199 3.914 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2cn[nH]c12 587911721 ONPSKQKAJZZWRS-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)nc1F 587917851 SVDQOYBELKBUAQ-UHFFFAOYSA-N 296.128 3.936 30 1 CHEF C=CC(C)(C)c1nc2ccc(Br)cc2[nH]1 587954441 VHJCPFOXDSFEQI-UHFFFAOYSA-N 265.154 3.789 30 1 CHEF CC1=C(O)[C@](C)(Cc2cccc(Cl)c2)SC1=O 101035508 AVXGVBYWHWJRGV-ZDUSSCGKSA-N 268.765 3.747 30 1 CHEF CC(=CC(=O)O)CCC1=C(C)C(=O)CCC1(C)C 2356323825 FCZXOGQZJYLSFF-UHFFFAOYSA-N 250.338 3.503 30 1 CHEF N#Cc1cc(F)ccc1-c1nc2c(ccc3ncccc32)[nH]1 587158596 PHLFXQBBNXKWQO-UHFFFAOYSA-N 288.285 3.789 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](C)N)s1 587920277 BVDGIIZCWIIMEB-JTQLQIEISA-N 291.803 3.830 30 1 CHEF Clc1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587190762 QMBWISRAMIKYPH-UHFFFAOYSA-N 285.734 3.767 30 1 CHEF Cc1ccccc1/N=C/C1=C(O)c2ccccc2C1=O 13523439 PIIRFUHWRWGDOT-VCHYOVAHSA-N 263.296 3.863 30 1 CHEF Cc1ccc2ncc(/C=[N+](\[O-])Cc3ccccc3)cc2c1 1857551875 QQMUEBSOAGXAFM-MOSHPQCFSA-N 276.339 3.673 30 1 CHEF N#Cc1c(NC(=O)NC2CCCC2)sc2c1CCCC2 28821921 OLXKHUCPMYCFSB-UHFFFAOYSA-N 289.404 3.563 30 1 CHEF COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1C 28871394 FUASSFFRJZEPLA-CMDGGOBGSA-N 268.312 3.605 30 1 CHEF C#CCn1c(-c2ccccc2)nc2c3ccccc3ncc21 72170803 RTAAEOUEMLBHOI-UHFFFAOYSA-N 283.334 3.885 30 1 CHEF CCCCCCCCOc1cccc2nc(N)nc(N)c12 84704418 XNDPMIKQBJBXED-UHFFFAOYSA-N 288.395 3.534 30 1 CHEF C=CC[C@H]1C(=C)C(=O)N(c2ccccc2)N1c1ccccc1 299871400 YKWBWOSGDPBOIT-SFHVURJKSA-N 290.366 3.956 30 1 CHEF N#Cc1cccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c12 586889975 OKSGCVIQTDTVDN-HNAYVOBHSA-N 285.350 3.806 30 1 CHEF COc1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587914639 ALKNALSIFBWXCM-UHFFFAOYSA-N 290.721 3.896 30 1 CHEF N#Cc1c[nH]c2nccc(-c3ccccc3Cl)c12 1222437128 KONHITYNWAGQQI-UHFFFAOYSA-N 253.692 3.755 30 1 CHEF CC1(C)CC(C#Cc2ccccc2)CC(C)(C)N1O 1639017 LQOQNTKCACWVLS-UHFFFAOYSA-N 257.377 3.697 30 1 CHEF CC1(C)[C@@H]2C[C@@H]1CC=C2/C=C/C(=O)c1ccc(O)cc1O 299832621 JZOFHMHBWGHHHB-AZOMNODSSA-N 284.355 3.829 30 1 CHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)ncc2[nH]1 587192192 WQRBTUNDZRAYIA-SECBINFHSA-N 298.733 3.623 30 1 CHEF CC(=O)OCC(=CC[C@@H]1C(C)=CCCC1(C)C)CC=O 2356811816 BGIOKLXCZBGRCO-MRXNPFEDSA-N 278.392 3.838 30 1 CHEF C[C@@]1(C2CCN(C(=O)O)CC2)O[C@@H]1c1ccc(Cl)cc1 32227631 IREAJWZCQVLMOT-HIFRSBDPSA-N 295.766 3.560 30 1 CHEF CCO/N=C/Nc1cc(Cl)c(F)c(Cl)c1 103198437 RSIIKUZLAJELKQ-UHFFFAOYSA-N 251.088 3.524 30 1 CHEF C=C/C=C\CCCCCCCC#CC#CCOCC(=O)O 238785033 GIQUYWSMLFXUGV-ARJAWSKDSA-N 288.387 3.567 30 1 CHEF Fc1ccc2c(NN=Cc3ccccc3)ccnc2c1 299810700 WTNKWDNZZSWXTP-UHFFFAOYSA-N 265.291 3.820 30 1 CHEF O=C1C2=C(C[C@@H](c3ccccc3)OC2)C(=O)c2ccccc21 473099823 HRVSMQYFOJAYNJ-KRWDZBQOSA-N 290.318 3.524 30 1 CHEF C=C1CC[C@H](O)[C@@H]2CC[C@@H]3C(C(C)C)=CC[C@@]3(C)C[C@@]12O 621430968 WHPIJEIPUPTQGU-HVMFNXBNSA-N 290.447 3.837 30 1 CHEF COC(C)(CC[C@@H]1[C@@H]2CC(=C(C)C)C(=O)C[C@@]21C)OC 2356455005 CTPMWRPBFHLHQU-IJEWVQPXSA-N 280.408 3.727 30 1 CHEF CC(C)C1=Cc2ccc3c(c2[C@H](O)C1=O)C(=O)CCC3(C)C 2356430541 OAYBUSQJTKSQIP-SFHVURJKSA-N 298.382 3.596 30 1 CHEF Cc1ccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cc1 84652640 YFBMCGILJLDVDE-CMDGGOBGSA-N 287.746 3.834 30 1 CHEF C=C1CC[C@H](OC(C)=O)[C@@]2(C)Cc3occ(C)c3C[C@@H]12 230073507 RVODLNSWAHTRAO-XIRDDKMYSA-N 274.360 3.591 30 1 CHEF endogenous,in-man COC(=O)C[C@H]1CC=CC(=O)/C1=C(C)\C=C\c1ccccc1 238764459 AOUVDXTWQKSVNG-LBEILOFDSA-N 296.366 3.725 30 1 CHEF Cc1c(CC(C)C)c(O)n2c(nc3ccccc32)c1C#N 621430824 SXAKULQLQSQJEQ-UHFFFAOYSA-N 279.343 3.572 30 1 CHEF Cc1ccc(C(=O)/C=C\c2nc3cncc(Cl)c3[nH]2)cc1 587965503 AAESEQQMQMBJKH-SREVYHEPSA-N 297.745 3.816 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2cnncc12 587911626 XWDTVDWZABZUAV-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF C[C@@H]1C[C@@H]1[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587509143 XSYNPWSBBVKVFV-RNRVQEDPSA-N 295.382 3.839 30 1 CHEF O=C1/C(=C/Nc2cccc([N+](=O)[O-])c2)CCc2ccccc21 15974236 JTYVIWRZJWAYAF-ACCUITESSA-N 294.310 3.720 30 3 CHEF CN(C)c1ccc(/C=N/c2ccc3oc(=O)ccc3c2)cc1 289174 ZKQGSSZNZGKUHL-XDHOZWIPSA-N 292.338 3.610 30 1 CHEF CC1=C2CC[C@@]34C[C@H](CO)[C@@H](CC[C@@H]3[C@@]2(C)CCC1=O)C4 14493474 OUVJYKGXRDAJAR-JCZGSWPSSA-N 288.431 3.881 30 1 CHEF CCCN(CCCCC#N)[C@H]1CCc2c(O)cccc2C1 28013226 HZELKDANOKOELS-INIZCTEOSA-N 286.419 3.655 30 1 CHEF C=CCc1cccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c12 586903245 OQXRAXFIWCIAKX-WBVHZDCISA-N 290.366 3.860 30 1 CHEF N#Cc1cccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12 587084151 HSDBQLLHONMTFN-UHFFFAOYSA-N 289.125 3.803 30 1 CHEF C#Cc1cccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 586879253 FWFXJHZMDRQABL-UHFFFAOYSA-N 298.248 3.533 30 1 CHEF C=CC[C@@](C)(N)c1nc2cc(Cl)c(Cl)cc2[nH]1 587258010 TVCXHIRESSOZQS-GFCCVEGCSA-N 270.163 3.620 30 1 CHEF CCC[C@@H](C)c1[nH]c2cccc([N+](=O)[O-])c2c1C#N 587647376 XNBLXLWWCPDAES-SECBINFHSA-N 257.293 3.851 30 1 CHEF Cc1nc(C)c(/C=C/C(=O)/C=C/c2ccccc2)nc1C 1857539706 QLMRDEREHSLSBL-HULFFUFUSA-N 278.355 3.698 30 1 CHEF C=C[C@](C)(O)CCC=C(C)C[C@@H](C=C(C)C)OC(C)=O 2356393587 NPEPFIZZFKCFTL-SJORKVTESA-N 280.408 3.938 30 1 CHEF C[C@@H]1CC[C@@H]([C@H](C)CCC=O)c2cc(C(=O)O)cc(O)c21 2356866603 WGIQBOFATIABOV-WZRBSPASSA-N 290.359 3.687 30 1 CHEF CC(C)CC/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1 13580111 GFLVOWLEWGUHGV-UHFFFAOYSA-N 299.205 3.878 30 1 CHEF C=CCOc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)NCC3 40786705 KXMGMGIULOOKLL-BHIYHBOVSA-N 283.415 3.597 30 1 CHEF CCCCCCCCC(=O)NCc1ccc(N)c(OC)c1 43799948 DQIFMTSVFLSSAK-UHFFFAOYSA-N 292.423 3.644 30 1 CHEF C=C1C(=O)O[C@@H](CCCC)[C@H]1CCc1ccccc1 299825813 FYBYSEGZAOWQAY-HOTGVXAUSA-N 258.361 3.907 30 1 CHEF O=C1C=C(Oc2ccc(Cl)cc2)c2ccccc2C1=O 1772619599 STEALYWFJKSLPQ-UHFFFAOYSA-N 284.698 3.525 30 1 CHEF COc1c2ccc(OC[C@H]3OC3(C)C)cc2nc2occc12 32250957 URPYZPIRAJOZGQ-CQSZACIVSA-N 299.326 3.546 30 1 CHEF CC(/C=C/C=C/C1=CC(=O)C(C)(C)O1)=C\c1ccc[nH]1 238746950 PQAGBUKTWABBFQ-DCUMBESDSA-N 269.344 3.792 30 1 CHEF C[C@@H]1C2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]12 253676585 GYXFOOCGIVDNFH-GBGPJTIKSA-N 286.415 3.943 30 1 CHEF Cc1cncc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c12 587188856 WIMAFNAQQNQQHN-JTQLQIEISA-N 262.316 3.560 30 1 CHEF C=CCCCCCCCC[C@H](O)/C=C1\C=CC(=O)O1 205268580 ZILUHCQIRKRPBY-MRPLLJTBSA-N 264.365 3.651 30 1 CHEF COC(=O)CCCCCc1ccccc1C=CC(C)=O 2356715007 BYTVKDVESHEQOK-UHFFFAOYSA-N 274.360 3.565 30 1 CHEF O=C(O)[C@H](S)Cc1ccc2oc3ccccc3c2c1 26574265 DGAQYMLDVCDTHC-CQSZACIVSA-N 272.325 3.512 30 1 CHEF Cc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1F 587278945 XMBSDMWYTMSXPF-UHFFFAOYSA-N 279.270 3.983 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(F)c1C 587916077 BMXZUDWHUIEVMV-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF CC#Cc1ccc(-c2ccc([C@H](CO)OC)s2)s1 1772608695 WJHKDRUADSEGIX-NSHDSACASA-N 278.398 3.528 30 1 CHEF C=CCCCCCC[C@@]1(C)SC(=O)[C@@H](C)C1=O 169719292 SHGAQIKZHVGIAS-SMDDNHRTSA-N 254.395 3.750 30 1 CHEF C=CCN1CCC[C@]2(c3cccc(OC)c3)CC[C@H]1C2 29249068 HMGNOXAALIBRPX-WMZOPIPTSA-N 271.404 3.767 30 1 CHEF CCCCCCCCCCCCCCOC(CN)CN 36177017 DQDJWCCCICPUIC-UHFFFAOYSA-N 286.504 3.990 30 1 CHEF N#Cc1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586884090 NRWPPKXWACHIHI-WZTLGTBRSA-N 277.371 3.902 30 1 CHEF Cc1ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(F)c1 587146401 KOIOGMCLNJKPFR-UHFFFAOYSA-N 286.697 3.598 30 1 CHEF N#Cc1cc(-c2nc3ccc4c(c3[nH]2)CCCC4)ccc1O 587187235 FQYKUJUAEFDFFX-UHFFFAOYSA-N 289.338 3.686 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(N)c(C)cc1F 587915452 ONNXJTDUMNQNHC-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF N#Cc1c(N)cccc1Sc1cccc(Cl)c1 20476 IQGAOZOACGWEAI-UHFFFAOYSA-N 260.749 3.945 30 1 CHEF in-vivo C=CCc1c(O)ccc2c1O[C@@H](c1ccc(O)cc1)CC2=O 40864264 IGADIABMBWQWTN-QGZVFWFLSA-N 296.322 3.533 30 1 CHEF N#Cc1coc(C(=O)CCCCCCc2ccccc2)n1 40873290 IGDLMZPDBOKHRJ-UHFFFAOYSA-N 282.343 3.922 30 1 CHEF in-vivo C=CCc1ccc(O)c(-c2cccc([N+](=O)[O-])c2)c1 72118463 XOUCGSJOXXNOBT-UHFFFAOYSA-N 255.273 3.696 30 1 CHEF C#CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1 82158498 ANRUXMIVRUJKFU-UHFFFAOYSA-N 264.324 3.669 30 1 CHEF N#Cc1ccc([C@@H](C#N)c2ccc(Cl)cc2Cl)nc1 95873002 QJBSNXJKDZAXGP-LBPRGKRZSA-N 288.137 3.916 30 1 CHEF O=C(/C=C/c1cccc2ncccc12)c1cccnc1 141246181 LHXPCZGGYLXJOK-CMDGGOBGSA-N 260.296 3.526 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(CC#N)c1O 587899282 ABYDAXBSDAXQAX-UHFFFAOYSA-N 297.741 3.520 30 1 CHEF C#CCn1cc(CN2CCCCC2)c2cc(C)ccc21 1857609658 FZKVVUQUJNYIPS-UHFFFAOYSA-N 266.388 3.569 30 1 CHEF CC(=NCc1ccccc1)c1cc2ccccc2oc1=O 2356322106 WUAWYSXLLMDATG-UHFFFAOYSA-N 277.323 3.802 30 1 CHEF COc1cc(O)c(C(=O)C=Cc2ccc(C)cc2)c(OC)c1 2356305077 PWVBSDQARMAGHJ-UHFFFAOYSA-N 298.338 3.614 30 1 CHEF N#Cc1cccc(C2=NO[C@@H]3CCCC[C@H]23)c1C(F)(F)F 95578430 FKIFEZANLJGVLI-CMPLNLGQSA-N 294.276 3.870 30 1 CHEF C[C@]12CC[C@@H]3C[C@@H](CCO)CC[C@@H]3[C@H]1CC[C@@H]2C#N 169324976 TYPZAXRTOQNDAJ-NWHWRWDZSA-N 261.409 3.751 30 1 CHEF CCCCCCCCCSC[C@@H]1CC[C@@H](O)N1 72115051 WSEVGXWQIZCFKO-UONOGXRCSA-N 259.459 3.541 30 1 CHEF CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccccc1 138722933 RDYYBHYZUAIUNR-QINSGFPZSA-N 299.307 3.618 30 1 CHEF N#Cc1ccc(-c2nc3cc4ncccc4cc3[nH]2)cc1 653826095 OXYXPZGSRLQHNF-UHFFFAOYSA-N 270.295 3.650 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C#N)c1 587904319 IKZXCQQIQJXOBI-UHFFFAOYSA-N 267.715 3.620 30 1 CHEF CCCCCCC/C=C1\CC[C@H](CN(C)C)C1=O 1538699 OUYPGIITRFVOCB-YVGNARHYSA-N 251.414 3.814 30 1 CHEF C=CCOC(=O)N1c2cc(Cl)ccc2NC(=S)[C@@H]1C 13474534 SHAVXQJDEVZSOZ-QMMMGPOBSA-N 296.779 3.610 30 1 CHEF Cc1ccc2c(c1)C(=O)C(CCC(C)C)=C(O)C2=O 27653574 QKUKKUIMBYUJBJ-UHFFFAOYSA-N 258.317 3.622 30 1 CHEF C[C@@H]1[C@H](CCO)CC[C@H]2[C@H]1CC[C@]1(C)[C@@H](C#N)CC[C@H]21 40488591 CCGCEMOMUDICFZ-MCZKYTFGSA-N 275.436 3.997 30 1 CHEF C/C=C/C#CC#C/C=C/C=C/CCCCCC(=O)O 238736058 CDOUMMNYBRREHW-MMOYHAHMSA-N 256.345 3.717 30 1 CHEF COc1ccc(Cl)cc1C#CCc1ccc(C#N)cc1F 587916269 IBSNAGKTWCLQTE-UHFFFAOYSA-N 299.732 3.954 30 1 CHEF CC(C)C1=CC(=O)[C@](C)(C2=NC(C)(C)CO2)c2ccccc21 1629133 DZQZKIGAIWYMGM-LJQANCHMSA-N 297.398 3.774 30 1 CHEF CCN(CC)C1=C/C(=C\Nc2ccc(C)c(C)c2)C(=O)C=C1 104026439 KUMDMWYTUGJIFW-DTQAZKPQSA-N 296.414 3.964 30 3 CHEF C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 2356618309 MUMFSCCFZXNKLU-MZIYAPOESA-N 288.431 3.879 30 1 CHEF CC(=O)O[C@@H]1C[C@H](C)[C@@]2(CC=C(C)C(=O)C2)[C@H]1C(C)C 257471102 LDEHIZSFHFOEKN-IEAZIUSSSA-N 278.392 3.526 30 1 CHEF endogenous,in-man N#Cc1nc(Cl)cc2nc(CC3CCCCCC3)[nH]c12 587961549 URPWRXHDGJJQCB-UHFFFAOYSA-N 288.782 3.996 30 1 CHEF CS/C(c1ccccc1)=[N+](\[O-])Cc1ccccc1 1629986 VFPBAOOUTHNREQ-NXVVXOECSA-N 257.358 3.507 30 1 CHEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccccc1)CC2 1639405 NRYSCBHMHARBCL-XNTDXEJSSA-N 294.350 3.916 30 1 CHEF NC(=NO)c1ccc(-c2ccc(-c3ccccc3)o2)cc1 1857642834 JNLBHYXXBYCBII-UHFFFAOYSA-N 278.311 3.708 30 1 CHEF Cc1ccccc1NC(=O)O/N=C(\Cl)C(C)C 73258193 IMQRTBJMEAJDOI-PTNGSMBKSA-N 254.717 3.752 30 1 CHEF CCC[C@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C=CC3=O 2356341820 XSRXAOMSAQPHJV-CQSZACIVSA-N 284.311 3.560 30 1 CHEF C=C1c2[nH]c3ccccc3c2CN2CC[C@@H]1/C(=C/C)C2 4900173 LCVACABZTLIWCE-MIJQFGFMSA-N 264.372 3.963 30 1 CHEF COc1c(C)c(O)c(C)c(O)c1C(=O)C=Cc1ccccc1 2356432211 TZEQDSMFACWASC-UHFFFAOYSA-N 298.338 3.619 30 1 CHEF C(#Cc1cccc(C#Cc2ccccc2)n1)c1ccccc1 34528113 FCENCNDOPQVMBT-UHFFFAOYSA-N 279.342 3.881 30 1 CHEF CCCCCCC/C=C/C[C@H](O)[C@H]1CCCC(=O)O1 238788852 UCVZBUBBCKGYSY-MATWNZDUSA-N 268.397 3.750 30 1 CHEF COc1ccc(/C=C2/C(=O)CCc3ccc(OC)cc32)cc1 95576710 MYJGFDQDWTUBCE-WOJGMQOQSA-N 294.350 3.760 30 1 CHEF CC(=N)[C@@H](C#N)c1csc(=Nc2cc(C)cc(C)c2)[nH]1 1857617315 YLRMCYGXXRNOHA-CYBMUJFWSA-N 284.388 3.572 30 1 CHEF O=C1C(O)=Cc2coc(=O)c3ccc(-c4ccccc4)c1c23 1872869 TUROAXCIAPETPG-UHFFFAOYSA-N 290.274 3.555 30 1 CHEF biogenic CCCC1=C2CC[C@]3(C)[C@@H](O)CC[C@@H]3[C@@H]2CCC1=O 29481495 CKAXFBMBMCBWSW-IRWJRLHMSA-N 262.393 3.633 30 1 CHEF CC(C)[C@](C)(C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1 103166758 PDJMWCBBXJCKIT-ABAIWWIYSA-N 278.783 3.703 30 1 CHEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)ncc2[nH]1 587192194 WQRBTUNDZRAYIA-VIFPVBQESA-N 298.733 3.623 30 1 CHEF C=C1CC[C@@H](C(C)C)[C@@H](OC(C)=O)C=C(C)CCC1=O 2356692538 AVAKLDDZTZIJEJ-RDJZCZTQSA-N 278.392 3.836 30 1 CHEF O=c1c2ccccc2sn1/N=C/c1ccccc1Cl 40973452 LOXWHQCUXBPUJY-CXUHLZMHSA-N 288.759 3.599 30 1 CHEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccccc2[nH]1 587192376 ZVCNHWHOHIVYRP-LLVKDONJSA-N 263.300 3.575 30 1 CHEF Clc1cccc2nc(C#Cc3ccccc3)[nH]c12 587953285 HJPJCNNSNQRDDH-UHFFFAOYSA-N 252.704 3.616 30 1 CHEF CCOc1ccccc1C(=O)c1coc2cc(C#N)ccc12 587279188 ORXYSYGSLBRVDA-UHFFFAOYSA-N 291.306 3.934 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cs1 587919038 PRKAJSJCEBWFCL-UHFFFAOYSA-N 292.743 3.508 30 1 CHEF C[C@H](C#N)[C@@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587504384 JIMISLGLELPPKX-CWTRNNRKSA-N 295.382 3.839 30 1 CHEF Cc1cccc(C#CCOc2ccc3c(c2)CCCC3)n1 38147816 WOFWJVKONSWFIM-UHFFFAOYSA-N 277.367 3.699 30 1 CHEF O=C(/C=C/c1ccccc1)CC(=O)CCc1ccccc1 45245122 WKUKRFYTEUQNEF-ACCUITESSA-N 278.351 3.861 30 1 CHEF CC[C@@H](C/C(=N\O)c1ccncc1)c1ccc(N(C)C)cc1 96273746 OFETYZWEDLNTKJ-AOMYARPXSA-N 297.402 3.910 30 1 CHEF N#Cc1ccc2c(C(=O)Cc3cccs3)coc2c1 587279515 JYTSUCCYQNOHIN-UHFFFAOYSA-N 267.309 3.791 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc([C@H]2CO2)c1 587905124 LZNSZPBRGONDGL-QGZVFWFLSA-N 284.742 3.820 30 1 CHEF C=CC(C)(C)c1c(OC)oc(-c2ccccc2)cc1=O 1608436 CCCULUWXVWYUFL-UHFFFAOYSA-N 270.328 3.779 30 1 CHEF biogenic CC(C)CCn1ccc(CCc2ccccc2)c(C#N)c1=O 113248192 LYIFODMNMQEHHB-UHFFFAOYSA-N 294.398 3.551 30 1 CHEF C=CCSc1nn2cc(-c3ccccc3)nc2s1 1857591348 XFSGKDWNPPQNPL-UHFFFAOYSA-N 273.386 3.736 30 1 CHEF CC(C)(C)/C(=N\Nc1cccc2ccccc12)C(=O)O 1911584982 YBOLHBIIGBMBTI-JXAWBTAJSA-N 270.332 3.738 30 1 CHEF C[C@H](NC(=O)c1cccs1)[C@H](S)c1ccccc1 336576 RLAAMGKVLHSFND-GWCFXTLKSA-N 277.414 3.538 30 3 CHEF O=C1/C(=C2\NC[C@@H](c3ccccc3)O2)Sc2ccccc21 84739298 FISJLKWYYSCHEP-WPCFGXOUSA-N 295.363 3.505 30 1 CHEF Cc1ccc(C23C[C@H]4C[C@H](CC(CC(=O)NO)(C4)C2)C3)cc1 95592718 GKOJBLHCGZKDNO-MYMYQCDVSA-N 299.414 3.729 30 1 CHEF N#Cc1cc(F)ccc1/N=N/Nc1ccc(F)cc1C#N 169312067 GUZYNBXLHDBNKX-UHFFFAOYSA-N 283.241 3.819 30 1 CHEF C=C1CCc2c(C)ccc3c2[C@](O)(C1)C(=O)C(C(C)C)=C3 2356417229 VOXTXNMZXYGFIL-LJQANCHMSA-N 282.383 3.697 30 1 CHEF C=C(C(=O)OCC)[C@H]1CC[C@@H](C)c2ccc(C)nc2C1 2356495746 CRLIIVULAYHESO-RISCZKNCSA-N 273.376 3.565 30 1 CHEF N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12 16051648 ZKJVCUXZMYKTLT-UHFFFAOYSA-N 265.268 3.577 30 1 CHEF in-vivo CCCC1=C2OC=C(C)c3ccc(C)c(c32)C(=O)C1=O 28564900 KOJXDNCXCYREAO-UHFFFAOYSA-N 268.312 3.663 30 1 CHEF O/N=C/c1ccc(-c2ccc(O)cc2)c2ccoc12 28819897 CDZGCCGCKSRJLC-CXUHLZMHSA-N 253.257 3.614 30 1 CHEF C=CCCn1ncc2c(SCc3ccccc3)ncnc21 28894573 MYIHYOXGSXUDAE-UHFFFAOYSA-N 296.399 3.695 30 1 CHEF CC[C@@H]1OC(=O)CCCC/C=C/C/C=C/[C@H]2[C@H]1C[C@@H]1O[C@@H]12 169361278 GZNRNQVZDUCYFB-UGSLVKLZSA-N 290.403 3.788 30 1 CHEF C/C=C\C#CC#CCC/C=C/C=C/C(=O)NCCC(C)C 238756870 RKLGQBFCHWFJHN-GQKSZZGGSA-N 283.415 3.624 30 1 CHEF Cc1cc2nc(-c3ccc(F)cc3C#N)[nH]c2cc1C 587158859 RFTSAOMVYLSKTJ-UHFFFAOYSA-N 265.291 3.858 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C)ncc1C 587902700 MODNQGMQNRGSBK-UHFFFAOYSA-N 271.747 3.760 30 1 CHEF C=C1[C@H]2CC[C@@](C=O)([C@@H]2OC)[C@]1(C)C1CCCCC1 2356747666 NJZSJGLALZCQSM-WCXIOVBPSA-N 262.393 3.753 30 1 CHEF C[C@@H]1C/C(=C/c2ccncc2)C(=O)/C(=C/c2ccncc2)C1 263592137 VUTXFBWRJVXOIR-BXYYLCOUSA-N 290.366 3.943 30 3 CHEF C/N=C(/Cc1ccccc1)C1=C(O)CC(C)(C)CC1=O 13683520 ADHQCAXOXFYWJN-AQTBWJFISA-N 271.360 3.501 30 1 CHEF Cc1ccc(C)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1 13834221 HOXVMIIDYPVTNI-FNORWQNLSA-N 268.312 3.611 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3cc(Cl)ncc3[nH]2)c1 587187929 MAOGHARIPJFHDO-SECBINFHSA-N 282.734 3.905 30 1 CHEF COc1cccc(C=C(C(C)=O)C(=O)c2ccccc2)c1 1857626340 HJTCIWRIBANKCG-UHFFFAOYSA-N 280.323 3.551 30 1 CHEF Cc1ccc2nc(/C(Cc3ccc(F)cc3)=N/O)oc2c1 1857643510 WBBAJDXPROAZGT-XMHGGMMESA-N 284.290 3.696 30 1 CHEF CCCc1cc(C(C)=O)c(O)cc1OCCCCC#N 13650529 LSTPVPUTTRDOJG-UHFFFAOYSA-N 275.348 3.620 30 1 CHEF CC(=O)/C=C/C1=C(C)C[C@@H](OC(=O)C(C)C)CC1(C)C 14487645 IXKTYYQNBZWEFH-HSBSLETESA-N 278.392 3.836 30 1 CHEF Oc1csc(=S)n1/N=C/c1ccc(Cl)s1 169693174 SKKTWQKGEKNFCY-XCVCLJGOSA-N 276.795 3.582 30 1 CHEF N#Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587503013 GZXOGVNBJODDHK-KRWDZBQOSA-N 293.322 3.737 30 1 CHEF CCCC#CC#CCCC=CC=CC(=O)NCCC(C)C 2356283873 FDYGSSBBJNDTPW-UHFFFAOYSA-N 285.431 3.848 30 1 CHEF N#Cc1c[nH]c2cc(Nc3nc4ccccc4o3)ccc12 40563777 OGWGWDUTNVLFBK-UHFFFAOYSA-N 274.283 3.924 30 1 CHEF CON=C(Cc1ccccc1)c1ccc(Cl)cc1 253652366 ZAPVWQOSNMVAJB-UHFFFAOYSA-N 259.736 3.933 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2CCN2)cc1 587906401 DNVMVLRGXLSZBG-QGZVFWFLSA-N 297.785 3.783 30 1 CHEF Cc1c([C@](C)(O)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653866642 RPRIQIQXZRSMBO-JTQLQIEISA-N 297.198 3.655 30 1 CHEF CC(C)c1ccc(C(C)C)c(C(=O)/C=C(\O)C(=O)O)c1 1857633824 JAEUWYGJFOWYJU-NVNXTCNLSA-N 276.332 3.643 30 1 CHEF CC=CC=CC#C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@H]1C=O 2356391049 PIGMDZYQTJVNHP-MHORFTMASA-N 254.373 3.930 30 1 CHEF CC(C)=C1C(=O)c2c(Cl)sc(Cl)c2C1=O 1655788 AJWRJROHZJZLAY-UHFFFAOYSA-N 261.129 3.770 30 1 CHEF C=CCNC(=O)N(O)[C@@H](C)c1cc2ccccc2s1 3893867 WOKWXTYCGSIEJW-JTQLQIEISA-N 276.361 3.549 30 1 CHEF C=CCCC/C=C/CC#C[C@H](O)CCCCCC(=O)O 33822294 SKEXYIDHVDOQQP-MOEXGYKKSA-N 278.392 3.688 30 1 CHEF C=CCc1ccc(O[C@@H](C)[C@@H](O)c2ccc(OC)cc2)cc1 238769812 KPWABUXCSVLBQY-IFXJQAMLSA-N 298.382 3.925 30 1 CHEF N#Cc1ccc2nc(CCCCc3cccc(O)c3)[nH]c2c1 586896517 SPHFUQAEXZMBSQ-UHFFFAOYSA-N 291.354 3.706 30 1 CHEF CCCCCCCCCC=CCCC=C[C@@H](O)[C@@H](N)CO 2356543701 RTQVJTLVVBJRJG-ZWKOTPCHSA-N 297.483 3.700 30 1 CHEF C[C@@]12CCCCC1=CC(=O)[C@H](C(=O)Nc1ccccc1)C2 6491230 OCTMFMVEZULIGY-QAPCUYQASA-N 283.371 3.721 30 1 CHEF N#Cc1c(-c2ccccn2)[nH]c2ccc(F)c(Cl)c12 587632150 QELNTPMGXCTZPG-UHFFFAOYSA-N 271.682 3.894 30 1 CHEF COc1ccccc1-c1[nH]c2cccc([N+](=O)[O-])c2c1C#N 587646726 IXQYYSQVMNCRFU-UHFFFAOYSA-N 293.282 3.623 30 1 CHEF C=CC[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813230 NJZTXVGJRUFHEM-XPTSAGLGSA-N 298.199 3.914 30 1 CHEF N#Cc1cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2cc1C#N 587959375 DOPTWAILCPHIFH-BBRMVZONSA-N 298.349 3.652 30 1 CHEF CC=CC=CC=CC(=O)CC=C1CC=C(O)[C@@H](OC)C1 2356633162 ZQBNQZDFEFCJBP-KRWDZBQOSA-N 274.360 3.811 30 1 CHEF CCCN(CCCF)[C@H]1CCC2=C(CCCC2=O)C1 27640666 NPIYYZMVYLRLON-AWEZNQCLSA-N 267.388 3.660 30 1 CHEF C=C[C@H](CC(=O)c1ccc(O)cc1)c1cccc(O)c1 84739763 WHOFHUVZICVRQM-GFCCVEGCSA-N 268.312 3.640 30 1 CHEF CC[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@H]2O 253685448 FBYZQDCRLYHHHP-QMROVXIMSA-N 288.431 3.879 30 1 CHEF N#Cc1ccc2nc([C@H]3SCCc4sccc43)[nH]c2c1 587036582 GSPKMKPIVFCBGE-AWEZNQCLSA-N 297.408 3.875 30 1 CHEF CCC[C@H](C)c1[nH]c2cccc([N+](=O)[O-])c2c1C#N 587647377 XNBLXLWWCPDAES-VIFPVBQESA-N 257.293 3.851 30 1 CHEF CC1=CC(=O)C2=C3[C@@]1(O)CC[C@@H](C)[C@]3(C)C=C2c1ccoc1 1911584152 XHAALJNZPXVTPT-RIPJAXHCSA-N 296.366 3.670 30 1 CHEF Cc1ccc(N2C[C@H](O)CSC2=Nc2ccccc2)cc1 263591168 IRCWLAMWDHOEGQ-INIZCTEOSA-N 298.411 3.597 30 3 CHEF CCCCC[C@@H](O)/C=C/C#CCCCCCCC(=O)O 26577351 VMFLUPKXHNFIEX-WSYSLRRZSA-N 280.408 3.912 30 1 CHEF C=CCNC(=O)Oc1cccc(-c2ccccc2)c1 40845268 IVZVLOUIEAWCIN-UHFFFAOYSA-N 253.301 3.628 30 1 CHEF in-vivo Cc1ccc(C)c2[nH]c(C=NOCc3ccccc3)nc12 587189654 DKWCDCJTVOSSIP-UHFFFAOYSA-N 279.343 3.730 30 1 CHEF COc1ccc(Cl)cc1C#CCc1ccccc1C#N 587898501 LONPBGQJHBDKLQ-UHFFFAOYSA-N 281.742 3.814 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2c1OCCN2 587911334 POEPDWAEOZINMM-UHFFFAOYSA-N 299.757 3.553 30 1 CHEF C#CC=CC[C@@H]1CC[C@H](CCC(O)=CO)[C@H]2CCCN12 2356505599 JQHWZEAZXODLPG-BFYDXBDKSA-N 275.392 3.547 30 1 CHEF C=C1C=C[C@H]([C@]2(C)CC[C@@H](OC(C)=O)C(C)(C)O2)CC1 2356528543 YRHFMIDLAIBYGT-UXLLHSPISA-N 278.392 3.788 30 1 CHEF C=CC[C@H](C)C[C@H](CCC=CC)[S@](=O)(O)=S 2356602844 NIIMHZMPAITCEZ-RYUDHWBXSA-N 262.440 3.533 30 1 CHEF C=CCCCCCCCCCC1=C[C@H](O)[C@H](C)OC1=O 2356687330 LXYIAKWJWNPWOQ-HOCLYGCPSA-N 280.408 3.916 30 1 CHEF C=C(C)[C@@H]1CC[C@H](C)[C@H](N(C)c2ncnc3[nH]ccc23)C1 66258542 RVXVIKRNUXPSPD-GZBFAFLISA-N 284.407 3.775 30 1 CHEF C[C@@H]1CC[C@@H]2[C@H](CNCS)CC[C@@H]3[C@H]([C@@H]21)C3(C)C 2356824669 GWZDVUKFLKGRKC-RBTXIFOQSA-N 267.482 3.808 30 1 CHEF Cc1c/c(=N/N=C\c2ccccc2F)c2ccccc2[nH]1 33932489 QKAIMYASSCOGBE-ODLFYWEKSA-N 279.318 3.550 30 1 CHEF Cc1cc(NN=Cc2ccccn2)nc2c(C)cccc12 263591060 SPJQIURWEADKDK-UHFFFAOYSA-N 276.343 3.693 30 3 CHEF N#Cc1cccc2nc(COC/C=C/c3ccccc3)[nH]c12 587780964 NRJYPFGBSMNHPN-VMPITWQZSA-N 289.338 3.665 30 1 CHEF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C#N)CC)CC2=O 587468769 JSKUCABPLJFPIM-PIGZYNQJSA-N 287.359 3.618 30 1 CHEF CCOc1cccc(/C=N/c2cccc(C)c2C(=O)O)c1O 1857758098 GDNJKDKLHMDMAS-VCHYOVAHSA-N 299.326 3.548 30 1 CHEF C=C(C)n1c(=O)n(C(=O)CCCCC)c2ccccc21 103204873 LQTTUPUDEPZHER-UHFFFAOYSA-N 272.348 3.514 30 1 CHEF CC#C[C@@H](CC(=O)O)c1ccc(OC2CCCC2)cc1 71341411 SPFDBRKOJGXYJM-AWEZNQCLSA-N 272.344 3.590 30 1 CHEF Cc1ccc([C@@H](C)[C@H](O)c2nc3ccc(C#N)cc3[nH]2)cc1 586893985 XDQDGVXIARFXJC-PXAZEXFGSA-N 291.354 3.580 30 1 CHEF Cc1cc2c(cc1F)[C@](CC#N)(c1cccc(F)c1)NCC2 962144370 KECDATFHHVAAKH-SFHVURJKSA-N 298.336 3.576 30 1 CHEF Cc1nc2c(C/C=C/c3ccccc3)cccn2c1CC#N 13760952 AXWHJOVBKUEUHO-WEVVVXLNSA-N 287.366 3.965 30 1 CHEF C=CCc1c2[nH]c3ccccc3nc-2c2ccccc2c1=O 101992437 FRVDMGXYVHCKOI-UHFFFAOYSA-N 286.334 3.910 30 1 CHEF C[C@@H]1[C@H](CCO)CC[C@H]2[C@H]1CC[C@]1(C)[C@@H](C#N)CC[C@@H]21 58501972 CCGCEMOMUDICFZ-CXASHAAWSA-N 275.436 3.997 30 1 CHEF C=C(O)[C@H](C)/C=C/C=C(\C)[C@@H]1CN[C@@H](C(=C)O)[C@@H]1C(=C)O 100777104 LQWRAFCAHSCBDJ-IGEGAUASSA-N 291.391 3.544 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2c1CC[C@@H]2O 587911313 PIZHCAFZOGZDJX-KRWDZBQOSA-N 298.769 3.728 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccccc1C#N 587901382 AJQQABDSWLDBKT-UHFFFAOYSA-N 267.715 3.620 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C#N)c1 587915948 XLGDITWNTQSJEZ-UHFFFAOYSA-N 285.705 3.759 30 1 CHEF C=C[C@@](C)(O)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O 15213526 IOYFHYVFUVDQFC-OMCKNOPTSA-N 280.408 3.938 30 1 CHEF COc1ccc(/C=N/CC2(CC(=O)O)CCCCC2)cc1 103217789 APWJDJJWYGSGPH-LDADJPATSA-N 289.375 3.539 30 1 CHEF O=C(CF)N(O)c1ccc(C=Cc2ccccc2)cc1 1857623361 YMRIBQFQMYWELA-UHFFFAOYSA-N 271.291 3.549 30 1 CHEF C=C(C)c1cc2cc3ccc(=O)oc3c(OC)c2o1 13372801 DYDFLQCMIWEMMQ-UHFFFAOYSA-N 256.257 3.581 30 1 CHEF Cc1cccc(/N=C2\C(Cl)=C(O)O[C@H]2OC(C)C)c1 102893704 CDWDDPDZKQYSAS-RGHBXIHOSA-N 281.739 3.815 30 1 CHEF COc1ccc(Cl)cc1C#Cc1sc(C)nc1C 587920214 ADSGIGKIMUMKEO-UHFFFAOYSA-N 277.776 3.822 30 1 CHEF Cc1ccc(C(=O)/C=C/c2nc3cccc(C#N)c3[nH]2)cc1 587965039 GLMZMPPJIOABAV-MDZDMXLPSA-N 287.322 3.639 30 1 CHEF C[C@]12CC[C@@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O 96030919 UMDCOKNNLDEKJB-ZOFHRBRSSA-N 286.415 3.655 30 3 CHEF CC(C)=NO[C@@H](C)CN1CCCCc2nc(C)c(C)cc21 3964981 IFFKGACIWGLILD-AWEZNQCLSA-N 289.423 3.642 30 1 CHEF N#Cc1ccc2nc(Nc3ccc(Cl)cn3)sc2c1 40404769 NARVYDPLXRHJFV-UHFFFAOYSA-N 286.747 3.960 30 1 CHEF N#Cc1c(-c2ccc(O)c(F)c2)ccc2cc(O)ccc12 40866794 LDILXKQZGLMBSQ-UHFFFAOYSA-N 279.270 3.929 30 1 CHEF CCCC1=C2CC[C@@]3(C)[C@@H](CC[C@H]3O)[C@H]2CCC1=O 253632641 CKAXFBMBMCBWSW-SDNTUTLCSA-N 262.393 3.633 30 1 CHEF CCCCON=C(c1ccc(O)cc1)c1ccc(O)cc1 653739132 BYCOGUMRBXZRJW-UHFFFAOYSA-N 285.343 3.667 30 1 CHEF C=C[C@@](C)(O)CCC=C(C)C[C@@H](C=C(C)C)OC(C)=O 2356393585 NPEPFIZZFKCFTL-IAGOWNOFSA-N 280.408 3.938 30 1 CHEF C/N=C(\S)[C@]1(c2ccc3ccccc3n2)CCCS1 26729982 AZVQGTWZBHYFMN-OAHLLOKOSA-N 288.441 3.915 30 1 CHEF CCCCCCCCCC[C@@]1(C)NC(=O)C(C(C)=O)=C1O 38141801 KPTJEYSNGRAZCX-QGZVFWFLSA-N 295.423 3.807 30 1 CHEF CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/[C@@H]1CCCC[N+]1(C)C 40818279 ZFBUPRHEKVULEQ-NDVUFQFGSA-N 276.444 3.567 30 1 CHEF Cc1ccc(C(=O)/C=C/c2ccc(C=O)cc2)cc1 84690049 GOOWAUIBDLWUNJ-DHZHZOJOSA-N 250.297 3.704 30 1 CHEF Nc1ccc(C(=O)/C=C/c2ccc3ccccc3n2)cc1 141241680 WQJWDFPQDJWUGX-VAWYXSNFSA-N 274.323 3.713 30 1 CHEF CC(=O)CC/C=C(C)/C=C/C1=C(C)C(=O)CC[C@@]1(C)CO 238779389 WISFBGZZZDIQKY-IEYDFELTSA-N 290.403 3.536 30 1 CHEF Cc1c(Cl)ccc2nc(-c3cc(O)cc(C#N)c3)[nH]c12 587192333 YXCHCKAKZUFGKU-UHFFFAOYSA-N 283.718 3.769 30 1 CHEF COc1ccc(/C=N\Nc2cc(C)nc3ccccc23)cc1 33932484 NZBRHKYJUWKMKG-UNOMPAQXSA-N 291.354 3.998 30 1 CHEF C=CCc1cccc2nc(COc3ccc(C#N)cc3)[nH]c12 587191247 RRHHTKRRVNXJKN-UHFFFAOYSA-N 289.338 3.742 30 1 CHEF N#Cc1ccc2c(C(=O)COc3ccccc3F)coc2c1 587277949 JBFMLUKPYMEQHX-UHFFFAOYSA-N 295.269 3.705 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(N)cc1C 587899653 DZRUUCQMSBJJOJ-UHFFFAOYSA-N 271.747 3.639 30 1 CHEF COc1ccc(Cl)cc1C#Cc1csc(Cl)n1 587920558 HUBHLIJNHZSAFH-UHFFFAOYSA-N 284.167 3.858 30 1 CHEF C=C[C@](C)(C=C[C@]12O[C@]1(C)CCCC2(C)C)OC(C)=O 2356657047 SKWFLUMWSWSGSJ-BRWVUGGUSA-N 278.392 3.788 30 1 CHEF COc1ccc(/C=C/C(=O)c2cc(Cl)c[nH]2)cc1OC 64549545 LGYXXWCXUWHREQ-HWKANZROSA-N 291.734 3.581 30 1 CHEF C=C[C@H](OC(C)=O)c1ccc(OCC(C)C)c(OC)c1 238772442 MAJDJPBTEFXTOH-AWEZNQCLSA-N 278.348 3.520 30 1 CHEF Cc1c(F)ccc2[nH]c(-c3ccc(F)cc3C#N)nc12 587157948 QLCBWJKDDFSLNI-UHFFFAOYSA-N 269.254 3.688 30 1 CHEF C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@]1(C)CCC(=C)[C@@]21C 2356657150 WKSUCCVMYJRMFR-SRABZTEZSA-N 258.361 3.797 30 1 CHEF CCCC1=C(O)[C@](C)(CCCCCCO)SC1=O 13673267 ARPJNWKQMQFKRZ-AWEZNQCLSA-N 272.410 3.574 30 1 CHEF COc1ccc(/C=C2\CC[C@H](CN3CCCCC3)C2=O)cc1 36462019 VZFLAOZKIGFTCH-HJUDDPQBSA-N 299.414 3.544 30 1 CHEF O=C(NO)c1ccc(CCCCCc2ccccc2)cc1 38876078 IZVQUAGESQTYCZ-UHFFFAOYSA-N 283.371 3.761 30 1 CHEF O=C(C/C=N/c1cccc(F)c1)c1ccc2c(c1)OCO2 169687466 KATGNUFUNFWNPE-CNHKJKLMSA-N 285.274 3.530 30 1 CHEF CC(C)OC(=O)/C=C/C(=O)c1cccc2ccccc12 1857604253 SHZMDSVRUFURDN-ZHACJKMWSA-N 268.312 3.530 30 1 CHEF C=C1C(=O)C=C[C@@H]2[C@]1(C)CC[C@@H]1C[C@@](C)(O)CC[C@@]21C 2356431236 IHFRPKCRDFDADJ-SOVHRIKKSA-N 274.404 3.655 30 1 CHEF C=CCn1cc(Br)c(=O)c2ccc(Cl)cc21 103266891 KZYLHYJJEUBYRZ-UHFFFAOYSA-N 298.567 3.603 30 1 CHEF CCCCCCCC(=O)CCOC(=O)c1ccc(O)cc1 85843381 NPOTUHXGKDTMIK-UHFFFAOYSA-N 292.375 3.869 30 1 CHEF Oc1ccc(Cl)cc1/C=N/c1nc2ccccc2[nH]1 95402575 UVZPCAOKEYAXCB-LZYBPNLTSA-N 271.707 3.673 30 1 CHEF O=C1/C(=C/c2ccccc2Cl)COc2cc(O)ccc21 96917197 DBPDUSMXEGQQJL-YRNVUSSQSA-N 286.714 3.704 30 1 CHEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CCC2=O 255228717 LUJVUUWNAPIQQI-SGFSRKTBSA-N 284.399 3.863 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2nccnc2c1 587907305 ISFJPAWIVGLQCD-UHFFFAOYSA-N 294.741 3.692 30 1 CHEF COc1cccc([C@@H](C)Cc2nc3cccc(C#N)c3[nH]2)c1 587929519 BMKPWCHORZTFSQ-LBPRGKRZSA-N 291.354 3.789 30 1 CHEF CCOC(=O)[C@H](C#N)/C=N/c1cccc(-c2ccccc2)c1 169685583 ADNKWYMTGWSRNK-RBYWHNRPSA-N 292.338 3.759 30 1 CHEF C/N=C\Nc1cc(-c2ccccc2)nn1-c1ccccc1 64513004 KNYPOPRYOUDBCJ-UHFFFAOYSA-N 276.343 3.609 30 1 CHEF CC[C@@H]1OC(=O)CCCCC=CCC=C[C@@H]2[C@@H]1C[C@@H]1O[C@@H]12 2356444741 GZNRNQVZDUCYFB-AAEZLKGMSA-N 290.403 3.788 30 1 CHEF C[C@]12CCC(=O)C=C1CCC[C@H]2[C@@H](O)c1cccc(O)c1 28370907 IWNAILMVWAZHKP-BZSNNMDCSA-N 286.371 3.521 30 1 CHEF CCC[C@]1(C(=O)O)CCCc2c1[nH]c1c(C)ccc(C#N)c21 38265419 MODPSKZFBZNESH-SFHVURJKSA-N 296.370 3.807 30 1 CHEF C=C(C)C[C@@](C)(c1cc2ccccc2n1C)N1CCOCC1 31841804 UMMWOXQAHOJZNA-IBGZPJMESA-N 298.430 3.692 30 1 CHEF CCCCCCCCC/C=C\CCCC[C@@H](O)[C@H](N)CO 84643276 QFTGJVWBKDHFND-QAZIKRLUSA-N 299.499 3.924 30 1 CHEF C=CCOc1ccccc1[C@H]1CC(=O)c2ccccc2O1 299871222 YCAXIQZYJALJNB-GOSISDBHSA-N 280.323 3.958 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)cc1N 587901051 UWXJWCLUORWSOW-UHFFFAOYSA-N 271.747 3.639 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(C)c1 587903918 VGIIDWWMIFSEDA-UHFFFAOYSA-N 284.742 3.869 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(cnn2C)c1 587909095 QGJIJWYSWFDARR-UHFFFAOYSA-N 296.757 3.635 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cn(C(C)C)cn1 587913269 MIFGKVSLWYZLQJ-UHFFFAOYSA-N 274.751 3.526 30 1 CHEF CCCCCCCc1cc(=O)c2cc([N+](=O)[O-])ccc2[nH]1 169308203 MTPJMIIKMQAGMA-UHFFFAOYSA-N 288.347 3.949 30 1 CHEF C(#Cc1cc[nH]c1)CCN1CCC(Cc2ccccc2)CC1 26715969 GXBHAMNCULDZSF-UHFFFAOYSA-N 292.426 3.711 30 1 CHEF CCCCCCCCCSC[C@@H]1CC[C@H](O)N1 72115050 WSEVGXWQIZCFKO-KBPBESRZSA-N 259.459 3.541 30 1 CHEF COc1ccc(/C=C/C(=O)c2cc(C)c(C)cc2O)cc1O 73257536 RDRHJMICMPOMCU-GQCTYLIASA-N 298.338 3.619 30 1 CHEF COc1ccc(/C=C/C(=N\O)c2ccc(C)cc2)cc1 84596274 LQJUKXFOLIAOSY-OSCRGHHXSA-N 267.328 3.895 30 1 CHEF CN1c2ccccc2[C@H]2C[C@H]1OC1=C2C(=O)CC(C)(C)C1 299841399 ZPJUOEMTVIXROM-MLGOLLRUSA-N 283.371 3.610 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCC2=O 587907364 KMEJGUGVVPQBSH-UHFFFAOYSA-N 296.753 3.877 30 1 CHEF C=C1CC[C@@H](C(C)C)[C@H](OC(C)=O)C=C(C)CCC1=O 2356692536 AVAKLDDZTZIJEJ-DOTOQJQBSA-N 278.392 3.836 30 1 CHEF C=CCN(CC=C)[C@@H]1CCc2ccc(O)cc2C1(C)C 13583922 SNFJJCDHDZXMFR-QGZVFWFLSA-N 271.404 3.659 30 1 CHEF CC(C)[C@@]1(C)O/C(=N/C2CCCCCCC2)N=C1O 28823989 DPLOKSINCRBJJI-OAHLLOKOSA-N 266.385 3.857 30 1 CHEF CCCCCCCCCCOc1ncnc2[nH]cnc12 95604422 QFQOOHCGTPAGJV-UHFFFAOYSA-N 276.384 3.872 30 1 CHEF C[C@H](C(=O)O)c1ccc(C[C@@H]2CCCCC/C2=N/O)cc1 100820610 CBKJQHCKQGNIIA-DRDQUXLZSA-N 289.375 3.828 30 1 CHEF COc1c2occc2c(C(=O)C=C(C)C)c2ccc(=O)oc12 238737515 RKUPGCCAMPFOAO-UHFFFAOYSA-N 298.294 3.697 30 1 CHEF C=CCc1cccc2nc(-c3ccc(F)c(N)c3)[nH]c12 587139725 RVHVDOVWRHSXDI-UHFFFAOYSA-N 267.307 3.680 30 1 CHEF C[C@@H]1C[C@H]1[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587509139 XSYNPWSBBVKVFV-FXHACXQTSA-N 295.382 3.839 30 1 CHEF C=C(C)Cn1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587867813 CGKFDHQLKJPGLL-UHFFFAOYSA-N 297.280 3.549 30 1 CHEF C=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 1857651759 BQWQLIDOIRDFRG-HNNXBMFYSA-N 296.322 3.533 30 1 CHEF C=C[C@](C)(O)C[C@H](C=C(C)CCC=C(C)C)OC(C)=O 2356472020 IOYFHYVFUVDQFC-IRXDYDNUSA-N 280.408 3.938 30 1 CHEF CCCCCCCCC[C@@H](OC(C)=O)[C@@H](C)NC(C)=O 2356768600 TUQIUNWHHVJPHY-CZUORRHYSA-N 285.428 3.583 30 1 CHEF CCCCC#C/C=C\C#CCCCCCC[C@@H](O)C(=O)O 58602793 QYZHTNFYRUVESA-ZPUOCTKUSA-N 290.403 3.526 30 1 CHEF O=C(C=Cc1ccccc1)c1cccc(Cl)c1O 2356572370 ZJDNMXQWNJMCQT-UHFFFAOYSA-N 258.704 3.942 30 1 CHEF CCCCCCCCCCCC(=O)OCCCN 84654469 AGSOXXXISCQKRU-UHFFFAOYSA-N 257.418 3.799 30 1 CHEF CC(C)(C)C1CSC(C2=C[C@@H](N=N)C=CC2=O)SC1 49803710 NXRFTOLCCMRGES-QUNCOHTASA-N 296.461 3.920 30 1 CHEF CCC1=C[C@@](CC)(C[C@H](/C=C/C(C)=O)CC)OC1=O 95573968 YKBFZCLRVPKNRE-FTJFNGAWSA-N 264.365 3.590 30 1 CHEF C[C@@H](C#N)c1cccc(-c2nc3cc4c(cc3[nH]2)OCO4)c1 587187820 LOGQYSWSHURZIB-JTQLQIEISA-N 291.310 3.586 30 1 CHEF C#CCC1(c2nc3cc(OC)cc(OC)c3[nH]2)CCCCC1 586877904 WBPFYVOBQHAXBC-UHFFFAOYSA-N 298.386 3.805 30 1 CHEF N#Cc1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1 587151744 IIZKNYTVGZKQDW-NEPJUHHUSA-N 295.292 3.984 30 1 CHEF Fc1cccc(F)c1C#Cc1ccc2cnccc2c1 1857773416 RWAMUWJKCKHACQ-UHFFFAOYSA-N 265.262 3.913 30 1 CHEF CC(=O)[C@]1(C)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 169333535 PSVGTAYPKIYITQ-LIRZEXBASA-N 272.388 3.863 30 1 CHEF Cc1ccc2c(c1)C=C[C@H](C#N)N2C(=O)c1ccccc1 478127 NTIJTEBBAZRBAW-MRXNPFEDSA-N 274.323 3.561 30 3 CHEF Cc1cccc(/C=N\Nc2ccc3ccccc3n2)c1 61887692 OZMDDVPOMNKRFK-PDGQHHTCSA-N 261.328 3.989 30 1 CHEF Cc1ccc(C(=O)/N=C(\N)Nc2ccc(C(C)C)cc2)cc1 26842308 WDPXCMSDLIQGSR-UHFFFAOYSA-N 295.386 3.685 30 1 CHEF CCCC/N=C(\S)[C@@]1(c2ccccn2)CCCS1 26741751 UVLABEAWQLXGGD-AWEZNQCLSA-N 280.462 3.932 30 1 CHEF Cc1c/c(=N/N=C\c2cccc(F)c2)c2ccc(F)cc2[nH]1 48308758 XDHMWXGBJZUUCZ-JMIUGGIZSA-N 297.308 3.689 30 1 CHEF CCCCCC[C@H]1CN(c2cccc(C#N)c2)C(=O)O1 49088544 GIGURPRBQAMLFJ-HNNXBMFYSA-N 272.348 3.854 30 1 CHEF CCCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1 42965408 WBAATNCDCBYLGO-HNNXBMFYSA-N 291.826 3.522 30 1 CHEF C=CCc1cccc2nc([C@H](C)Sc3ncccn3)[nH]c12 586963226 GCMKZSNUQYVUER-NSHDSACASA-N 296.399 3.935 30 1 CHEF CCCCCCCOc1nsnc1C1=CCCN(C)C1 36289002 XNHZKFQJIBIRBV-UHFFFAOYSA-N 295.452 3.606 30 1 CHEF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4[C@H]5O[C@H]5CC[C@@]43C)[C@H]1CCC2=O 28526089 ALHYGULCJHAJFX-ZPWASXQTSA-N 288.431 3.976 30 1 CHEF C#C/C=C\C[C@H]1CC[C@H]2[C@H](CCC[C@@H]2C/C=C\C#C)N1 238788462 SDLIYKTUOJRBTB-MOHLQMMGSA-N 267.416 3.682 30 1 CHEF C#CCN(C)CC(=C)c1cccc(OCc2ccccc2)c1 299844621 LIAPRJUGTOBAMY-UHFFFAOYSA-N 291.394 3.844 30 1 CHEF CC#Cc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587953727 QAXWARDHXFZUNZ-UHFFFAOYSA-N 292.182 3.972 30 1 CHEF N#Cc1cc(Cl)c2[nH]c([C@H]3CCCC(=O)CC3)nc2c1 586883873 HOLDMOWTFVVUSI-JTQLQIEISA-N 287.750 3.705 30 1 CHEF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@H]1C#N)CC2=O 587468101 HUZLHMAAOCMDBT-SGTLLEGYSA-N 299.370 3.762 30 1 CHEF Cc1ccc(C(=O)/C=C\c2nc3cccc(F)c3[nH]2)cc1 587965702 PCBBVWLXLSKELT-KTKRTIGZSA-N 280.302 3.907 30 1 CHEF C=C(CCOC)CC[C@H]1CCCCC/C1=N\N(C)C 5922645 URWVGJTWRDBHTH-XNSRXUQDSA-N 266.429 3.857 30 1 CHEF C=C[C@]1(C)Cc2occ(C)c2C[C@H]1C(=C)OC(C)=O 40866378 VORODINTVKJTQN-GOEBONIOSA-N 260.333 3.572 30 1 CHEF C#CCOc1cc(OCC=C(C)C)nc2ccccc12 49067002 IXFKECHWBIONBD-UHFFFAOYSA-N 267.328 3.592 30 1 CHEF C=C1[C@H](O)CC[C@@H]2[C@@]3(C)CC[C@](C)(O)C[C@@H]3CC[C@@]12C 1857642645 IWVLAGLIVNXCBP-COZGXFGHSA-N 278.436 3.671 30 1 CHEF C=C[C@H]1[C@H]2CCN[C@H]1c1c([nH]c3ccccc13)C2=C 2356400501 ARWDJLNVUXSVGU-NVGCLXPQSA-N 250.345 3.648 30 1 CHEF C=C(C(=O)O)[C@H]1CC[C@@]2(C)CCCC(OC)=C2C1 2356498212 MQGSZRZXBYZSRJ-XHDPSFHLSA-N 250.338 3.518 30 1 CHEF Cc1cc2c3ccccc3n(C)c2c2c1C(=O)C=CC2=O 1630772 YVAHCKKXKKJSPD-UHFFFAOYSA-N 275.307 3.575 30 1 CHEF C=CCNC(=O)/C(C)=C(/C)c1ccc(Br)cc1 2001132 BYGZBJDMQOOULC-KHPPLWFESA-N 294.192 3.545 30 1 CHEF C=CCOCC/C=C1\c2ccccc2[C@@H](OC)[C@@H]1C 13783091 XNZDUOBXSCICTB-ZQVQTSOTSA-N 258.361 4.000 30 1 CHEF O=[N+]([O-])c1ccc(/C=N\c2nsc3ccccc23)o1 90367486 MGGKHVHCHFSZPK-QPEQYQDCSA-N 273.273 3.548 30 1 CHEF Cc1ccc(/N=C/c2coc3ccc(C)cc3c2=O)c(O)c1 1772585075 VLWBLXCUGGUJRV-DJKKODMXSA-N 293.322 3.866 30 1 CHEF Cn1cc(-c2cnc3[nH]cc(-c4cccc(C#N)c4)c3c2)cn1 1772592628 PJIRALSPPCBPAE-UHFFFAOYSA-N 299.337 3.502 30 1 CHEF O=C1C2=C3Nc4ccccc4[C@H]3C=CN2c2ccccc21 2356306139 FDSYNUNNVYJDHT-GFCCVEGCSA-N 272.307 3.638 30 1 CHEF C[C@]1(Cc2cccc(C#N)c2)C(=O)Nc2c(Cl)cccc21 61907159 NIHXUWSHQCJCAM-QGZVFWFLSA-N 296.757 3.664 30 3 CHEF C=CCc1cc2cccnc2c(-c2cccc([N+](=O)[O-])c2)n1 13805274 KJLVJCFCBOJYEX-UHFFFAOYSA-N 291.310 3.934 30 1 CHEF C[C@@H]1[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]2CC[C@@]1(C)C(=O)O 40511732 YQCXFQRUVLISPY-BBVCAZISSA-N 288.387 3.605 30 1 CHEF COc1ccc(/C=C/C2=CC(=O)[C@H]3C[C@@H]2C3(C)C)c(O)c1 96931830 VQUQPRLQTBCGFL-SSBHQGKESA-N 284.355 3.585 30 1 CHEF CC1=C(O)[C@](C)(CCCc2ccccc2)SC1=O 101034757 IKLXHSRHCXFGON-HNNXBMFYSA-N 262.374 3.873 30 1 CHEF Cc1ccc2c(c1)[C@](C#CC1CC1)(C(F)(F)F)OC(=O)N2 6522957 MTBMZSCUASYCQH-CQSZACIVSA-N 295.260 3.728 30 1 CHEF C/C1=C\CC(C)(C)[C@H](C#N)CC(=O)[C@H](C)[C@H](N(C)C)CC1 64521329 VFHGQHORACDSJR-KDUGFSLASA-N 290.451 3.808 30 1 CHEF CCc1n[nH]c2cccc(Oc3cc(C#N)cc(C#N)c3)c12 40405271 GROQCVFQGPGUER-UHFFFAOYSA-N 288.310 3.661 30 1 CHEF N#Cc1cccc(-c2nnc(SCc3ccccc3)o2)c1 95755267 SLXGNRNHPIUNRY-UHFFFAOYSA-N 293.351 3.901 30 1 CHEF COc1ccc(Cl)cc1C#Cc1csc(C=O)c1C 587919161 TYWHMWUJILPAOG-UHFFFAOYSA-N 290.771 3.931 30 1 CHEF CCCCCCCN(C)C(=O)n1cc2ccccc2n1 169333036 YJLBFLQUPFKLLE-UHFFFAOYSA-N 273.380 3.907 30 1 CHEF N#Cc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1 167048967 MEFHMLXHQQALTE-OALUTQOASA-N 274.367 3.841 30 1 CHEF C(#Cc1ccccn1)CCN1CC=C(c2ccccc2)CC1 13757294 ODQASWLALUMZKF-UHFFFAOYSA-N 288.394 3.613 30 1 CHEF CCCCCCCOc1cc(CN(C)C)cc(OC)c1O 42989634 TWAVCZSWOVCCBK-UHFFFAOYSA-N 295.423 3.812 30 1 CHEF Cc1ccc2nc(Cl)c(/C=[N+](\[O-])C(C)(C)C)cc2c1 84739872 PVVCILFBMHNHBT-NVMNQCDNSA-N 276.767 3.924 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ncccc1Cl 587913296 NVDJGEPMKXYZOU-UHFFFAOYSA-N 278.138 3.797 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C#N)c1 587916313 GYTXBBTYGFOUHJ-UHFFFAOYSA-N 285.705 3.759 30 1 CHEF Cc1cc(/C(Cl)=N/Nc2ccccc2)ccc1[N+](=O)[O-] 27625631 UJKLHGZNWGHNJF-VKAVYKQESA-N 289.722 3.916 30 1 CHEF CC(C)/C(=N\Nc1nc2ccccc2o1)c1ccccn1 40766777 MECCJZGDWCYACX-XDJHFCHBSA-N 280.331 3.695 30 1 CHEF O=C(/C=C/c1ccc2cccc(F)c2n1)c1ccncc1 141244132 VZYQJMZAYLZMLM-VOTSOKGWSA-N 278.286 3.665 30 1 CHEF C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C 256454841 RDJBOAMEIJEKEY-RDGPPVDQSA-N 286.415 3.943 30 1 CHEF CC[C@H](C)n1cc(Cl)c(-c2nc3c(C#N)cccc3[nH]2)n1 587078955 DCFOBPCOIRZPPF-VIFPVBQESA-N 299.765 3.922 30 1 CHEF Cc1ccc(-c2nc3ccc(F)c(C)c3[nH]2)cc1C#N 587187236 FREUCBMXBGSQKE-UHFFFAOYSA-N 265.291 3.858 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccnc(F)c1C 587917302 FRNFLRZKDRVERM-UHFFFAOYSA-N 275.710 3.591 30 1 CHEF C#CCN[C@H]1CCc2c(OCc3ccc(C)cc3)cccc21 1857630371 BASTVEKXAJQQFN-IBGZPJMESA-N 291.394 3.784 30 1 CHEF C=C(C(=O)O)[C@H]1CC=C(C)[C@H](OC(C)=O)CC=C(C)CC1 2356586450 AIIVXSLVFBXNTM-HZPDHXFCSA-N 292.375 3.642 30 1 CHEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccccc2N)cc1 71315775 MZPAQCYYLYXITL-UTLPMFLDSA-N 292.382 3.631 30 1 CHEF O=C(/C=C/C(=O)c1ccc(Cl)cc1)Nc1ccccc1 95586475 OQASDVGPQJVKCE-ZHACJKMWSA-N 285.730 3.718 30 1 CHEF CC(C)C1=Cc2ccc3c(c2[C@@H](O)C1=O)C(=O)CCC3(C)C 238776133 OAYBUSQJTKSQIP-GOSISDBHSA-N 298.382 3.596 30 1 CHEF N#Cc1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586887908 JQVACCWBOFHMDZ-KXBFYZLASA-N 285.350 3.806 30 1 CHEF C=C[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587816035 SOUKKJOBTBCJKU-AMIZOPFISA-N 284.172 3.524 30 1 CHEF C=CCN1CC[C@]2(c3cccc(O)c3)CC(=C)CC[C@H]2C1 13650188 XCYUHNLNTCJWLZ-PKOBYXMFSA-N 283.415 3.878 30 1 CHEF C=CCc1cc(O)c(O)c(-c2cc(CC=C)cc(O)c2O)c1 14727663 ZOHIBQDPTKRFSZ-UHFFFAOYSA-N 298.338 3.633 30 1 CHEF O=C(C/C=N/c1cccc([N+](=O)[O-])c1)c1cccs1 169700604 VCRGFILYJCNWQE-VGOFMYFVSA-N 274.301 3.632 30 1 CHEF CCCCC[C@H](O)/C=C/C#CCCCCCC(=O)O 26577191 CSFMLNBVVOPZIR-VOMSXAGXSA-N 266.381 3.522 30 1 CHEF O=C(/C=C\C=C/c1ccc(O)cc1)/C=C\c1ccc(O)cc1 90623570 PALMCMYYFAHUGA-ZBVYLEGDSA-N 292.334 3.950 30 1 CHEF CC1(C)C/C(=N/CCCCO)Nc2ccc(Cl)cc21 96908697 VQRVJSWDYNNCCY-UHFFFAOYSA-N 280.799 3.604 30 1 CHEF CC(C)COC(=O)c1cccc2c1-c1ccccc1/C2=N/O 100462585 UQSNPQSSKHESRC-ZPHPHTNESA-N 295.338 3.706 30 1 CHEF COC(C)(CC[C@H]1[C@@H]2CC(=C(C)C)C(=O)C[C@]12C)OC 238739732 CTPMWRPBFHLHQU-OFQRWUPVSA-N 280.408 3.727 30 1 CHEF CCOC(=O)N1CCC(=CC#Cc2cccc(C)c2)CC1 1857549553 DZXSEYITFJOIRX-UHFFFAOYSA-N 283.371 3.525 30 1 CHEF O=C1C=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)CCC1 100492601 RQBNHIDKKLLRPT-UHFFFAOYSA-N 299.157 3.752 30 3 CHEF C#CC[C@@](O)(c1ccccc1)c1ccc(Cl)cc1 2356313228 VOQJMLLDUMKDPP-MRXNPFEDSA-N 256.732 3.599 30 1 CHEF CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=S 100485960 NGJUUKQVSBYTJG-UHFFFAOYSA-N 267.357 3.893 30 3 CHEF CCCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O 2356768700 TUQIUNWHHVJPHY-XJKSGUPXSA-N 285.428 3.583 30 1 CHEF COc1ccc(/C=C2\CCC3=CC(=O)CC[C@@]3(C)C2=O)cc1 71317374 VXAGWRMHRPPONI-FIIODCPWSA-N 296.366 3.737 30 1 CHEF C=CCN1COc2ccc3c4ccccc4n(C)c3c2C1 49808176 WRVBBWLPWJTEFU-UHFFFAOYSA-N 278.355 3.669 30 1 CHEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1/C=C/C(=O)O 238733809 VJFQWFRGXBGQMI-ABYMXXDBSA-N 276.376 3.605 30 1 CHEF CC[C@H](C)[C@@]1(CC#N)NCCc2c(OC)ccc(Cl)c21 963257580 KXVWXVODFILCOC-MEDUHNTESA-N 292.810 3.649 30 1 CHEF C(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCCC1 34321952 GQLOHUVPAVPQEC-UHFFFAOYSA-N 296.458 3.510 30 1 CHEF O=C1ON=C(c2cccs2)/C1=C/c1ccc(Cl)cc1 38153723 PFESWJPXVKSADP-FLIBITNWSA-N 289.743 3.746 30 1 CHEF CC[C@H](C)[C@@H](C[C@H](S)Cc1ccccc1)C(=O)O 36153560 VDATWKAMPFJTGR-IACUBPJLSA-N 266.406 3.665 30 1 CHEF Cc1cccc(C)c1NC(=O)/N=C1\CCCCCN1C 139149029 IAWONRHGYXMFIU-SAPNQHFASA-N 273.380 3.740 30 1 CHEF C=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(F)c(F)c3)CC[C@H]12 95561763 APNAYCNQDMKKSX-OGHNNQOOSA-N 274.310 3.845 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ncc(O)cc1Cl 587910703 OOQPMLYVNORXRQ-UHFFFAOYSA-N 294.137 3.502 30 1 CHEF CCSC1(SCC)CCN(/C=N/C(C)(C)C)C1 1629154 PUBWCXZGLRRLSD-SDNWHVSQSA-N 274.499 3.721 30 1 CHEF O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(F)cc1 12547419 FKKWRIBTOADEII-XCVCLJGOSA-N 292.313 3.908 30 1 CHEF O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(Cl)cc1 13834198 NPDXBNMNUDCDHM-LREOWRDNSA-N 274.703 3.647 30 1 CHEF C=CCN[C@H]1Cc2ccccc2[C@@H](c2ccccc2)C1 26508025 CVGHMODPNXTUCI-PKOBYXMFSA-N 263.384 3.909 30 1 CHEF N#Cc1ccc(Cn2cncc2-c2ccccc2F)cc1 45368828 HPGUXAXJZVHMRJ-UHFFFAOYSA-N 277.302 3.609 30 1 CHEF in-vivo CCc1cccc(NC(=O)c2cc(F)cc(C#N)c2)c1 58609388 FGYATISUHIGFJB-UHFFFAOYSA-N 268.291 3.512 30 1 CHEF in-vivo C=C(C)[C@H]1CCc2ccc(O)cc2[C@]1(C)CCC(=O)O 147276266 XBXARBLPAONGKO-RHSMWYFYSA-N 274.360 3.653 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(C=O)c1 587903692 MYRSBBLWTVPRCB-UHFFFAOYSA-N 284.742 3.869 30 1 CHEF COc1ccc(Cl)cc1C#C/C(Br)=C/F 587914450 AYANDKSASLMSEG-CLFYSBASSA-N 289.531 3.906 30 1 CHEF C=C[C@](C)(C=C[C@@]12O[C@@]1(C)CCCC2(C)C)OC(C)=O 2356657048 SKWFLUMWSWSGSJ-IKGGRYGDSA-N 278.392 3.788 30 1 CHEF C=CCOCC/C=C1/c2ccccc2[C@@H](OC)[C@@H]1C 7992386 XNZDUOBXSCICTB-YZJMHRKOSA-N 258.361 4.000 30 1 CHEF C=CCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21 13740506 ACZSQSNJZPULJH-TZMCWYRMSA-N 292.220 3.739 30 1 CHEF C#C[C@]1(O)CC[C@H]2[C@@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@]21C 27639409 CLXHHBFTRYNQBO-YHDCXSKOSA-N 294.394 3.693 30 1 CHEF O=C(CCCC/C=C(\F)CS)Nc1ccccc1 45370465 WUPYIFWVONCULU-GHXNOFRVSA-N 267.369 3.969 30 1 CHEF CCCCCCCCC[C@@H](O)C#CC#C[C@H](O)CC(C)C 473131298 OESLVBGDYMBTMW-MOPGFXCFSA-N 292.463 3.902 30 1 CHEF Cc1cscc1C(=O)c1coc2cc(C#N)ccc12 587279535 KKZIHMNSXDOXPA-UHFFFAOYSA-N 267.309 3.905 30 1 CHEF C#CCOc1ccc(-c2nc3c(C)c(C)ccc3[nH]2)cc1 587563031 BLMLUDZCHWZPIH-UHFFFAOYSA-N 276.339 3.859 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(F)c1N 587915225 MIMLUCKBPFHWKN-UHFFFAOYSA-N 293.700 3.609 30 1 CHEF Fc1cccc(F)c1C#Cc1ccc2cccnc2c1 1857773706 VKYFRDUJSLUUNC-UHFFFAOYSA-N 265.262 3.913 30 1 CHEF C#CC[C@@](O)(c1ccccc1)c1ccccc1Cl 2356474517 VMNHTCRRNOJNMP-MRXNPFEDSA-N 256.732 3.599 30 1 CHEF C=CCNC(=O)/C(C)=C(\C)c1cccc(C(F)(F)F)c1 1853904 MQNUGPTXEQZQSN-ZHACJKMWSA-N 283.293 3.801 30 1 CHEF CCOC(=O)[C@]1(CCCCCCCc2ccccc2)CO1 40465743 GGFCSXYNYHHPEZ-SFHVURJKSA-N 290.403 3.902 30 1 CHEF C#CCC1(c2nc3cc4c(cc3[nH]2)OCO4)CCCCC1 586878572 KCTUNIAYRLUDPD-UHFFFAOYSA-N 282.343 3.517 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(CCC=O)cc1 587905761 HMDBCKHFEARNHC-UHFFFAOYSA-N 298.769 3.880 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(F)c1O 587914665 GBFSKDMEKNKZSR-UHFFFAOYSA-N 294.684 3.732 30 1 CHEF C=C1[C@H]2CC[C@@](C=O)([C@H]2OC)[C@]1(C)C1CCCCC1 2356747664 NJZSJGLALZCQSM-LTIDMASMSA-N 262.393 3.753 30 1 CHEF COc1ccc(/C(O)=C/C=N/c2cccc(C)n2)cc1OC 101929693 JGKNKBBHEFQHOQ-XYZJYNETSA-N 298.342 3.709 30 1 CHEF C=CCC[C@@H]1[C@H](O)CCC[C@@]12CCC[C@@H](CCC)N2 2356760671 CUVHEIULKCSXLD-VQHPVUNQSA-N 265.441 3.795 30 1 CHEF CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](N)CO 84643230 RTQVJTLVVBJRJG-URLGSCRISA-N 297.483 3.700 30 1 CHEF COc1ccc(C(=O)Nc2cccc(N=[N+]=[N-])c2)cc1 95808931 VBHFGYOXGKLENA-UHFFFAOYSA-N 268.276 3.889 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(C)c1F 587916245 HIJOYSMQOXHOPQ-UHFFFAOYSA-N 289.737 3.778 30 1 CHEF Cc1cc(/N=C/c2c(O)ccc3ccccc23)no1 13130791 JKZPOYLJMODXNX-CXUHLZMHSA-N 252.273 3.592 30 1 CHEF CCCC#CC#CC=C=CCCCCCCC(=O)O 15269333 VMBBTKBMFHKNCM-UHFFFAOYSA-N 258.361 3.930 30 1 CHEF C=CCN1CC[C@]23CCCC[C@H]2[C@@H](Cc2ccc(O)cc23)C1 169322209 TWQISGXQFKGQFZ-XKGZKEIXSA-N 297.442 3.884 30 1 CHEF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(C#N)cccc3[nH]2)n1 587078948 DCFOBPCOIRZPPF-SECBINFHSA-N 299.765 3.922 30 1 CHEF N#Cc1c(-c2ccc(F)c(F)c2)[nH]c2c(C(=O)O)cccc12 587637356 HFVFNTXLVFDHGQ-UHFFFAOYSA-N 298.248 3.683 30 1 CHEF C[C@H](C#N)c1c(-c2cccnc2)[nH]c2cc([N+](=O)[O-])ccc12 587648272 AWVQCMKFGZQVJE-SNVBAGLBSA-N 292.298 3.765 30 1 CHEF C=C[C@@]1(CC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811890 IDEJBAITIVVGOD-XPTSAGLGSA-N 298.199 3.914 30 1 CHEF CC1=CC(=O)c2[nH]c3ccc(C(F)(F)F)cc3c2C1=O 1857547364 UFJOTIMPRYLPEV-UHFFFAOYSA-N 279.217 3.512 30 1 CHEF Cc1ccc(/N=C/c2cc(C)c(C)cc2O)c(O)c1 223310 HFFUSJCLWZPCFC-RQZCQDPDSA-N 255.317 3.774 30 1 CHEF CCCN(c1ccncc1)n1cc(C#N)c2ccccc21 13745960 JWHRWJZJTWFYRA-UHFFFAOYSA-N 276.343 3.588 30 1 CHEF C[C@]12C[C@H]3C[C@H]4CC[C@@H](O)C[C@@H]4C[C@@H]3C[C@@H]1CC[C@@]21CO1 29135472 PLESDGJNPFSHNZ-DERWZFJFSA-N 290.447 3.769 30 1 CHEF CC(=O)[C@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 169333540 PSVGTAYPKIYITQ-RUGDWHBFSA-N 272.388 3.863 30 1 CHEF C#Cc1cccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1 586881032 RONZASYZBVKVHW-UHFFFAOYSA-N 287.244 3.625 30 1 CHEF Cc1ccc([C@@H](C)[C@@H](O)c2nc3ccc(C#N)cc3[nH]2)cc1 586893987 XDQDGVXIARFXJC-SJKOYZFVSA-N 291.354 3.580 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc2cc(C)ccn12 587912178 HZVFDWCQUXUWOH-UHFFFAOYSA-N 296.757 3.705 30 1 CHEF COc1ccccc1C#C/C=C\C#Cc1ccccc1C#N 33917595 RAZCVFMGVQSDGL-IHWYPQMZSA-N 283.330 3.526 30 1 CHEF C=CCC[C@@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1 587406463 RGLAFNLIQRUQRS-KRWDZBQOSA-N 271.360 3.657 30 1 CHEF CCCCCC1=C(O)C(=O)C(CCCCC)=C(O)C1=O 169336138 ZUEUCLHTSSEFQG-UHFFFAOYSA-N 280.364 3.923 30 1 CHEF Cc1nc2c(Oc3ccccc3)cccn2c1CC#N 27992904 YKOILEGACVTPHC-UHFFFAOYSA-N 263.300 3.501 30 1 CHEF C=C(C)CN(CC)c1cc(Oc2ccc(OC)cc2)ncn1 82067717 XJRCXVFGKVXXCN-UHFFFAOYSA-N 299.374 3.680 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)cc1O 587908371 RRBAPYKWMLVKJF-UHFFFAOYSA-N 294.137 3.502 30 1 CHEF CCCC[C@@H](C=C1C(=O)CC[C@@H]1CC(=O)OC)CC 1857775122 PLFVKHNFFBLBAJ-QWHCGFSZSA-N 266.381 3.671 30 1 CHEF C#Cc1cccc(Nc2ncnc3cc(F)c(F)cc23)c1 1857598703 LVIUXGJUKIKGJD-UHFFFAOYSA-N 281.265 3.633 30 1 CHEF CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1 43064938 MMDMYEQYEVSUIA-KRWDZBQOSA-N 261.433 3.711 30 1 CHEF COc1cccc2c(N/N=C/c3ccccc3)ccnc12 40576734 HZIPMVZUUFNQBT-XDHOZWIPSA-N 277.327 3.689 30 1 CHEF C[C@@H]1[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]2CC[C@@]1(C)C(=O)O 253714167 YQCXFQRUVLISPY-ZHUWVANXSA-N 288.387 3.605 30 1 CHEF N#CCc1c(-c2ccccc2)[nH]c2c(C(=O)O)cccc12 587638186 NTLWCELSNGGFJQ-UHFFFAOYSA-N 276.295 3.599 30 1 CHEF C#CCOc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905371 SDYCXQRBCWQTAI-UHFFFAOYSA-N 296.753 3.760 30 1 CHEF COc1cccc(F)c1C(=O)c1coc2cc(C#N)ccc12 587278914 WTJRXNPVQQJYEM-UHFFFAOYSA-N 295.269 3.683 30 1 CHEF CCSC[C@](C)(O)c1cc2cc(C#N)c(Cl)cc2[nH]1 13986383 BTMNUNSMGNUDER-AWEZNQCLSA-N 294.807 3.654 30 1 CHEF N#Cc1ccc2c([C@H]3C[C@@H]3CN3CCCC3)cccc2c1 28960351 QBJJPNRNLRBFDP-APWZRJJASA-N 276.383 3.911 30 1 CHEF C[C@]12CC[C@@H]3C[C@@H](CCO)CC[C@@H]3[C@H]1CC[C@H]2C#N 169372154 TYPZAXRTOQNDAJ-KOWPAETKSA-N 261.409 3.751 30 1 CHEF C#Cc1cccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1 586880611 PARLSZCEOCHYIU-UHFFFAOYSA-N 290.219 3.768 30 1 CHEF CC(C)(Cl)c1nc2cc(C#N)cc(Br)c2[nH]1 587007834 FGMUMNQNQUYYHF-UHFFFAOYSA-N 298.571 3.671 30 1 CHEF Cc1ccc(C(=O)/C=C/c2nc3c(Cl)ccnc3[nH]2)cc1 587967229 MQQJMRNIQVRMLJ-VOTSOKGWSA-N 297.745 3.816 30 1 CHEF C[C@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cccc(C#N)c1 1772657645 YESJMOPOKUWXHE-MEDUHNTESA-N 296.301 3.784 30 1 CHEF CCCCCCCC[C@H](CC[C@@H]1CCCN1)C(=O)O 1911573048 QJMLLNJTEWKSAH-CABCVRRESA-N 269.429 3.970 30 1 CHEF Cc1ccc(N/N=C2\C=Cc3ccccc3C2=O)cc1 100582396 HMBLGXVTHRUCOG-KNTRCKAVSA-N 262.312 3.673 30 3 CHEF C[C@@H]1[C@H](CCO)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](C#N)CC[C@H]21 27315300 CCGCEMOMUDICFZ-QZAWYWHASA-N 275.436 3.997 30 1 CHEF COc1ccc(Cl)cc1C#Cc1c(N)ccc(F)c1F 587916035 AKNMNDKUIAUIAM-UHFFFAOYSA-N 293.700 3.609 30 1 CHEF Cc1cc2[nH]c([C@H](C)Oc3ccc(C#N)cc3)nc2c(C)n1 587191551 RIJUOGRJCRJGBW-LBPRGKRZSA-N 292.342 3.586 30 1 CHEF N#CC1(C#N)[C@H]2C(Sc3ccccc3)=CCC[C@H]21 1654870 ZQXLMGBGEAQSSR-TZMCWYRMSA-N 252.342 3.736 30 1 CHEF O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1Cl 13834197 XXFWGIYVZGRBCD-FNORWQNLSA-N 274.703 3.647 30 1 CHEF CC1(C)CC(=O)c2cc(C#N)c(NC3CCCCC3)nc2C1 28967446 WHLZEYVLLDBTSU-UHFFFAOYSA-N 297.402 3.853 30 1 CHEF CC[C@H](C)c1ccc2[nH]c(-c3nccn3C)c(C#N)c2c1 587643134 RBJRYYJKQACSIM-NSHDSACASA-N 278.359 3.954 30 1 CHEF CCCCCCC[C@@]1(O)C=C(O)c2ccccc2N1O 2356787382 BJVFTDPQSZPJQK-MRXNPFEDSA-N 277.364 3.844 30 1 CHEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1 103520614 SALMPYPMGZUPOP-BJYOTHFNSA-N 297.354 3.668 30 1 CHEF CCCCCCCCCCCCC=C[C@@H](O)[C@H](N)CO 2356543428 RBEJCQPPFCKTRZ-IAGOWNOFSA-N 285.472 3.534 30 1 CHEF C=C[C@](C)(C=C[C@]12O[C@@]1(C)CCCC2(C)C)OC(C)=O 2356657049 SKWFLUMWSWSGSJ-IXDOHACOSA-N 278.392 3.788 30 1 CHEF CC[C@H](C(=O)n1cccc1C#N)c1ccccc1C 36387649 KSYVYOABHDNWBY-AWEZNQCLSA-N 252.317 3.502 30 3 CHEF N#C[C@@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587504763 KZPCIINFCRANAA-LIRRHRJNSA-N 295.382 3.983 30 1 CHEF CC[C@H](C)n1cc(Cl)c(-c2nc3cc(C#N)ccc3[nH]2)n1 587080235 NYFHLLXLHFIVBO-VIFPVBQESA-N 299.765 3.922 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2nc[nH]c12 587911464 IGEVWCXQFZNUQL-UHFFFAOYSA-N 282.730 3.625 30 1 CHEF COc1cc2c(cc1C)C(=O)C[C@H]1C(=C2)C(=O)CCC1(C)C 15214619 WITBYWLNUFDWAE-HNNXBMFYSA-N 298.382 3.979 30 1 CHEF biogenic,in-vitro CCC/C=C\C#CCC/C=C/C=C/C(=O)N1CCCC1 166964173 JWHBEVMAHPNUBJ-JLSFJDPMSA-N 271.404 3.861 30 1 CHEF COCOc1ccccc1C(=O)/C=C/c1ccccc1 8860549 SQIMERGDOOKMTO-VAWYXSNFSA-N 268.312 3.565 30 1 CHEF C=CC[C@@H]1c2c(cccc2OC)CC[C@H]1NCC1CC1 13826036 ZDGCYKNKBKUIBF-JKSUJKDBSA-N 271.404 3.669 30 1 CHEF CCCN(CCC)c1cc(C(F)(F)F)c(C#N)cn1 28950627 NWPDUOPVSFEYPQ-UHFFFAOYSA-N 271.286 3.598 30 1 CHEF CC[C@H](C)[C@H](C[C@H](S)Cc1ccccc1)C(=O)O 36153569 VDATWKAMPFJTGR-YUTCNCBUSA-N 266.406 3.665 30 1 CHEF C=CCc1cc(O)cc2c1O[C@H](c1ccc(O)cc1)CC2=O 40866621 GWZPVQXDRMASCO-KRWDZBQOSA-N 296.322 3.533 30 1 CHEF O/N=C(/NC1CCCCC1)c1cccc2ccccc12 72184687 AIZTVOWXOCSIQZ-UHFFFAOYSA-N 268.360 3.898 30 1 CHEF CC#Cc1ccc(-c2ccc(CCOC(C)=O)s2)s1 238772120 UVOFYWHEKHWMPU-UHFFFAOYSA-N 290.409 3.954 30 1 CHEF C=CCC[C@]1(c2ccco2)CC(=O)c2cc(C)cc(N)c2O1 587413200 QTBOSPAPZIJXBA-GOSISDBHSA-N 297.354 3.997 30 1 CHEF CC=C1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1CC=O 2356563754 BPOHSWSDHJBBKX-RDTXWAMCSA-N 294.398 3.622 30 1 CHEF C=CCc1cc(OC)c(OCC=C(C)C)c(OC)c1 14680152 LQJMAWYKDNTUBZ-UHFFFAOYSA-N 262.349 3.777 30 1 CHEF Cc1cc2[nH]c(-c3cccc([C@@H](C)C#N)c3)nc2c(C)n1 587186991 BYYLRHHIRYRVOL-JTQLQIEISA-N 276.343 3.869 30 1 CHEF CC[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587505696 NBDLRVVTSFBIBW-KRWDZBQOSA-N 269.344 3.593 30 1 CHEF Cc1cc(Cl)cc2c(C#N)c([C@H]3CCOC3)[nH]c12 587624879 VYQDDCPYHBQBJA-VIFPVBQESA-N 260.724 3.505 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(N)c2[nH]ccc2c1 587907947 XQCXTTZHSAXSFW-UHFFFAOYSA-N 296.757 3.812 30 1 CHEF CC1=C2C[C@H]3CC[C@H](CCCCO)[C@@]2(CC1=O)C3(C)C 2356363363 IMRRTMCIGNGCAG-PMUMKWKESA-N 276.420 3.881 30 1 CHEF C#CCCC[C@@H]1CCC[C@]2(CCC[C@@H](O)[C@@H]2C=CC=C)N1 2356601453 WJYROBOZZPJHAD-FCGDIQPGSA-N 287.447 3.574 30 1 CHEF CC(=NCc1ccccn1)C1=C(O)C[C@H]2[C@H]1C2(C)C 2356810867 BCFUBANBMGBWHF-SWLSCSKDSA-N 256.349 3.531 30 1 CHEF CCn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=O)N2 26285995 YIRFZHWBRXPHQF-UHFFFAOYSA-N 295.342 3.844 30 1 CHEF O=CCCCCCC[C@@H](O)CCCCCCCC(=O)O 102184956 ZEOCBNZYNJLVHK-HNNXBMFYSA-N 286.412 3.702 30 1 CHEF C#CCNC12C[C@H]3CC(C)(C[C@H](C1)c1ccccc13)C2 102925615 VMXPTPKYBCXJGA-QAQJPARQSA-N 265.400 3.813 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(C)c1C=O 587900048 LBTKNQNVMOCMGB-UHFFFAOYSA-N 284.742 3.869 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1OC 587914627 AETQIIHSKWGGST-UHFFFAOYSA-N 290.721 3.896 30 1 CHEF CCCCCCCCCCC=C(C(=O)OC)[C@H](O)C(C)=O 2356390630 BEYWPGROMZUINL-MRXNPFEDSA-N 298.423 3.567 30 1 CHEF C=CCc1cc(-c2ccc(OC)cc2OC)ccc1O 72142718 CAKCQBZDZFWGBS-UHFFFAOYSA-N 270.328 3.805 30 1 CHEF C[C@@](O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F 653880691 XDPPZKFNSSUCSJ-SECBINFHSA-N 284.064 3.635 30 1 CHEF C=CCC[C@@]1(CCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445506 KHJQVLPATBNFJP-RDTXWAMCSA-N 286.371 3.948 30 1 CHEF COc1cccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c12 587189532 DDDSRWGKFJSKAV-LLVKDONJSA-N 293.326 3.583 30 1 CHEF CCOC(=O)C(=C=Cc1cccs1)C(=O)c1ccccc1 1628731 GFVGOFYFFHGBEW-UHFFFAOYSA-N 298.363 3.733 30 1 CHEF C#C[C@H](C(=O)N[C@@H](C)c1ccc(Cl)cc1)C(C)(C)C 103179694 QDWHKLNMRVHFAO-SMDDNHRTSA-N 277.795 3.813 30 1 CHEF C=CCCCCCCCCCC=C1C[C@H](O)COC1=O 2356659652 MMUHBPKOTCFYFO-INIZCTEOSA-N 280.408 3.918 30 1 CHEF N=C(N)c1ccc2cc([C@@H]3O[C@H]3c3ccccc3)ccc2c1 43023624 RZYGGGSOUBZFKW-ROUUACIJSA-N 288.350 3.936 30 1 CHEF in-vitro CC(=O)OCCC/C=C/C=C\C#Cc1cccs1 238785558 PNKIBLCEZQBCEA-HZDAAVBUSA-N 260.358 3.555 30 1 CHEF COc1cc(/C=C/C(C)=NNc2ccccc2)ccc1O 254045021 CARBZLPSZKHGRZ-KDULSGBTSA-N 282.343 3.902 30 1 CHEF N#Cc1ccc2c(C(=O)COc3ccccc3)coc2c1 587278359 GARBENSMBCKGHE-UHFFFAOYSA-N 277.279 3.566 30 1 CHEF Fc1ccc2[nH]ccc(=NN=CC=Cc3ccccc3)c2c1 1857588350 CHAWNDCQNVLMIL-UHFFFAOYSA-N 291.329 3.907 30 1 CHEF CC1(C)OC(/C=C/c2ccc(C(F)(F)F)cc2)=CC1=O 34463729 CMNHLGIVGTTXOZ-VMPITWQZSA-N 282.261 3.980 30 1 CHEF O=C(C#Cc1ccccc1)c1ccc(OC(F)(F)F)cc1 70459639 NBSCKSVHZPAXRO-UHFFFAOYSA-N 290.240 3.820 30 1 CHEF CCCCCCCCCCCCC[C@H](O)/C=C/[C@@H](N)CO 102192641 ZQYNBVSXIQZMEO-MCXRAWCPSA-N 299.499 3.924 30 1 CHEF Cc1ccc([C@H]2CC3=C(O2)c2ccccc2C(=O)C3=O)cc1 169328856 HZPFBHOIKWTUEB-MRXNPFEDSA-N 290.318 3.633 30 1 CHEF C=CCCCCCCCC[C@H]1C[C@H](CC(=O)O)C(=O)O1 685935551 FQFANWKSMOTSKK-KGLIPLIRSA-N 282.380 3.700 30 1 CHEF biogenic,in-vitro C=CCO/N=C1\c2ccccc2-c2nc3ccccc3nc21 1857541399 UXJYJZUKMNXKEQ-HEHNFIMWSA-N 287.322 3.565 30 1 CHEF CCCC[C@@H](C=C1C(=O)CC[C@H]1CC(=O)OC)CC 1857775123 PLFVKHNFFBLBAJ-STQMWFEESA-N 266.381 3.671 30 1 CHEF CCCCCCCCCC(O)=C1C(=O)[C@@H]2CCCN2C1=O 2356833015 IEOJIRDILUIJKB-ZDUSSCGKSA-N 293.407 3.513 30 1 CHEF COc1cc(C#CCCCc2ccccc2)ccc1CCN 13864189 NNSCYTVKHDKQOO-UHFFFAOYSA-N 293.410 3.571 30 1 CHEF COc1ccccc1/C=C1\CC[C@@H](CN2CCCCC2)C1=O 40423389 BVTDDEPJRIHUEG-MAUBAPBLSA-N 299.414 3.544 30 1 CHEF O=C(O/N=C/C=C/c1ccccc1)c1ccccc1 40527473 OEYZREXNWZYJNN-UVZCHINQSA-N 251.285 3.543 30 1 CHEF CCCCCCCCC(=O)NCc1cc(O)cc(OC)c1 43273741 SNMLEDQJIOXKIZ-UHFFFAOYSA-N 293.407 3.768 30 1 CHEF CC(C)(CCc1ccc(-c2ccccc2)cc1)C(=O)NO 60075822 CDWTUBPUUSCYRK-UHFFFAOYSA-N 283.371 3.818 30 1 CHEF Fc1ccc2[nH]cc/c(=N/N=C\c3ccccc3Cl)c2c1 64245761 MSBSOSBORLNFES-JMIUGGIZSA-N 299.736 3.895 30 1 CHEF CC(C)(Br)C(=O)c1coc2cc(C#N)ccc12 587278811 LQTWBZNFIPSXBR-UHFFFAOYSA-N 292.132 3.661 30 1 CHEF O=C1C=CCCCc2ccc(O)c(c2)-c2cc(ccc2O)C1 2356492053 VLSYSIWVOMKBLK-UHFFFAOYSA-N 294.350 3.769 30 1 CHEF Cc1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@@]13O[C@H]3C2=O 2356421730 RYPYYHNKJXACLY-RYQLBKOJSA-N 286.371 3.502 30 1 CHEF CCCc1ccc2c(c1)C(=O)/C(=C/c1ccc([N+](=O)[O-])o1)O2 27194066 AWPFGOZQRGPVOC-ZROIWOOFSA-N 299.282 3.757 30 1 CHEF CCCCCCC[C@H](O)CCC=CCCC(=O)O 2356490571 OBTDSLLETJSWAH-AWEZNQCLSA-N 256.386 3.909 30 1 CHEF C(=C\c1ccccc1)\C=N\N=c1\cc[nH]c2ccccc12 64585678 DYCOFFMFJIBMDT-XLNUPFJQSA-N 273.339 3.768 30 1 CHEF C[C@]1(CO)CCC2=C1CC[C@@H]1[C@H]2CCC2=CC(=O)C=C[C@]21C 504044649 GCYZSDGHIVBKJR-YGWPLHOASA-N 298.426 3.967 30 1 CHEF biogenic Clc1ccc(/C(=N/N2CCCCC2)c2cccnc2)cc1 73413535 BUXGHJMQZJDKQH-JZJYNLBNSA-N 299.805 3.973 30 1 CHEF C=CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1 96178010 XGJCCYIQQWGXPG-UHFFFAOYSA-N 289.338 3.811 30 1 CHEF CCC(C)(C)[C@@]1(CC#N)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429715 WMQFRVDEHDHPGE-ACJLOTCBSA-N 299.370 3.531 30 1 CHEF N#Cc1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12 587634682 OZSZAMZSNRNQDV-UHFFFAOYSA-N 254.239 3.985 30 1 CHEF Cc1nn(C)cc1-c1[nH]c2cc(Cl)c(F)cc2c1C#N 587632371 VNDUNAOJJBBBGY-UHFFFAOYSA-N 288.713 3.541 30 1 CHEF C#CCN1CCC(/C=C/c2ccc(F)cc2Cl)CC1 1857569840 BZQYNPRVWNVUGR-ONEGZZNKSA-N 277.770 3.838 30 1 CHEF N/C(=N\c1ccc(Cl)c(Cl)c1)c1ccccc1N 5582958 HSTCNHYIVMLVLC-UHFFFAOYSA-N 280.158 3.613 30 1 CHEF C=CCCCCCCCCC/C=C1\C(=O)O[C@@H](C)[C@H]1O 15146342 FSPZHOXMDJHCKY-CHQMYWLCSA-N 280.408 3.916 30 1 CHEF CCCCN(CCCC)/C(=N\C#N)NCc1ccccc1 17217503 SPKPUQMAOBTDDX-UHFFFAOYSA-N 286.423 3.515 30 1 CHEF C=CC[C@@H](O)c1ccc(OCCCN2CCCCC2)cc1 96904667 DWCGMRVIGPHVEV-GOSISDBHSA-N 289.419 3.551 30 1 CHEF CC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1 221073827 SHBTYEHCIPXJKO-UHFFFAOYSA-N 289.338 3.500 30 1 CHEF Cc1cccc(N/C=C2\Sc3ccccc3C2=O)n1 103979733 JLPIYDDGOGSENP-LCYFTJDESA-N 268.341 3.632 30 3 CHEF O=C(O)CC1(C/N=C/c2ccc(F)cc2)CCCCC1 103217867 QVSMIQGRHCXGFU-WOJGMQOQSA-N 277.339 3.670 30 1 CHEF CN(C)CCN=C1c2ccccc2[C@H]2C[C@@H]2c2ccccc21 27075978 RAJGRULNFOIPKK-RTBURBONSA-N 290.410 3.670 30 1 CHEF N#Cc1ccc2c(c1)[C@H]1CN(Cc3ccccc3)C[C@H]1CC2 26182184 NKONARVCMJMDHP-QUCCMNQESA-N 288.394 3.720 30 1 CHEF CC(C)=CCC/C(C)=C/CC1=C(C)C(=O)C(O)=C(O)C1=O 1911570711 SCYBNUZJSJCQLI-DHZHZOJOSA-N 290.359 3.865 30 1 CHEF C=CCN(CC=C)Cc1cc(=O)oc2cc(C)cc(C)c12 72134846 NLMNBDWIGGSVOG-UHFFFAOYSA-N 283.371 3.584 30 3 CHEF CCCCCCC[C@H](O)CC/C=C\CCC(=O)O 85908907 OBTDSLLETJSWAH-AFNCTOJWSA-N 256.386 3.909 30 1 CHEF Fc1ccc2c(N/N=C/c3ccccc3)ccnc2c1 45227950 WTNKWDNZZSWXTP-YBFXNURJSA-N 265.291 3.820 30 1 CHEF Cc1cc(C(=O)c2coc3cc(C#N)ccc23)nn1C(C)C 587278810 VICLKVYDMCHYIL-UHFFFAOYSA-N 293.326 3.621 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc2c(C)n[nH]c12 587911523 JZIJTSSCIDSHEE-UHFFFAOYSA-N 296.757 3.933 30 1 CHEF CC(NNc1cccc(C(F)(F)F)c1)=C1C=CC(=O)C=C1 13123383 BOGFPKFHINHRKA-UHFFFAOYSA-N 294.276 3.591 30 3 CHEF [N-]=[N+]=Nc1ccc2c(c1)[C@H]1CN[C@@H](C2)c2ccccc21 29566968 QACCYFDXYPOYGH-HOTGVXAUSA-N 262.316 3.961 30 1 CHEF O=C1/C(=C\c2ccccc2)Oc2c1c(O)cc1occc21 59774988 NULUMMBDIFUOPU-RIYZIHGNSA-N 278.263 3.755 30 1 CHEF COc1ccc(/C=C/C2=CC(=O)[C@H]3C[C@@H]2C3(C)C)cc1OC 96931802 CZDFWSUVWTYZHW-SJKUQHEZSA-N 298.382 3.888 30 1 CHEF C[C@@H]1CCCC[C@H]1/N=C/c1c(O)[nH]c2ccccc12 103542316 ZRRAIEBEPISUFE-IBMLWKIOSA-N 256.349 3.871 30 1 CHEF Cc1c(F)ccc2[nH]c(C=NOCc3ccccc3)nc12 587189862 GTQHWLAFDHCKHB-UHFFFAOYSA-N 283.306 3.561 30 1 CHEF CCC[C@H](C)c1[nH]c2cc([N+](=O)[O-])ccc2c1C#N 587646854 MENUPHVTPNTMJE-VIFPVBQESA-N 257.293 3.851 30 1 CHEF COc1ccc(Cl)cc1C#C/C=C/Br 587900980 XLVUUPYSRBMTFN-XVNBXDOJSA-N 271.541 3.609 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C)cn2c1 587912320 FBOKQCSMOCTKLR-UHFFFAOYSA-N 296.757 3.705 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1O 587915609 QCPPEUINEQCMNV-UHFFFAOYSA-N 276.694 3.593 30 1 CHEF C/C(=C/N(C)O)C(=O)c1ccc(OCc2ccccc2)cc1 27329319 VOQPQTCXPBXJFA-OWBHPGMISA-N 297.354 3.673 30 1 CHEF O=C(CCCC[C@@H](S)CCS)Nc1ccccc1 49069456 WVCRAGGHEHADHS-CYBMUJFWSA-N 283.462 3.804 30 1 CHEF COc1ccc(Cl)cc1C#Cc1csc(C(=O)O)c1 587918836 KTJOEMICEPOWIT-UHFFFAOYSA-N 292.743 3.508 30 1 CHEF N#CCCC[C@@H]1c2ccc(F)cc2C[C@H]2CCCN21 963097054 FHLJIHITPBPPLS-GDBMZVCRSA-N 258.340 3.581 30 1 CHEF O=C1/C(=N/c2ccc(O)cc2)C(Cl)=C(O)c2ccccc21 13639147 SWVJYUGDITUJRT-NBVRZTHBSA-N 299.713 3.827 30 1 CHEF C[C@H]1C2=C(CC(C)(C)CC2=O)N=C2CC(C)(C)CC(=O)[C@H]21 169693271 ROJMIPQVBWJPHY-BMIGLBTASA-N 287.403 3.726 30 1 CHEF CC1(C)OC(=S)Nc2ccc(-c3ccc(C#N)o3)cc21 13488867 NUQMIQUEODQESK-UHFFFAOYSA-N 284.340 3.780 30 1 CHEF CC1=CC(C)(C)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O 59773986 IOUXZJVNUQGFQK-MDZDMXLPSA-N 282.339 3.636 30 1 CHEF CCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 299866725 WLCVFPZABWBOOK-UHFFFAOYSA-N 280.364 3.923 30 1 CHEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@@H]1CCC#N)O2 587387818 XETWSHCEFFUXKS-FZKQIMNGSA-N 298.386 3.775 30 1 CHEF C=CC[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811456 GGCFDGBYSJZNCR-LKFCYVNXSA-N 298.199 3.914 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2c(O)noc2c1 587908043 ZVPBWZOISZLFDI-UHFFFAOYSA-N 299.713 3.595 30 1 CHEF Cc1ccc2occ(/C=N/c3cc(F)ccc3O)c(=O)c2c1 1772607645 ADOILJDDWHXCPR-UFWORHAWSA-N 297.285 3.697 30 1 CHEF C#CCOC1=CC(=O)S[C@]1(C)CCCCCC 13609086 BWSOAXQDXZBDNT-CQSZACIVSA-N 252.379 3.523 30 1 CHEF Cc1cccc(/N=C/c2coc3ccccc3c2=O)c1 40424762 HBZARBVLCNFQEA-VCHYOVAHSA-N 263.296 3.852 30 1 CHEF CCCOc1cc(/C=C2\Oc3ccccc3C2=O)ccc1O 1772606418 DULXFJCYVHXCMJ-BOPFTXTBSA-N 296.322 3.797 30 1 CHEF Cc1cccc(Nc2nc3ccc(C#N)cc3s2)n1 40406598 AYYDXDYYMZFQDS-UHFFFAOYSA-N 266.329 3.615 30 1 CHEF Cc1[nH]c2c(C(=O)O)cccc2c1[C@@H]1[C@@H](CC#N)C1(C)C 587638054 KCPWXLVAEULLRD-OCCSQVGLSA-N 282.343 3.828 30 1 CHEF C#CCNc1ccc2nc(C)c(-c3ccc(F)cc3)nc2c1 223515730 YVXQBXCPKPGYKX-UHFFFAOYSA-N 291.329 3.789 30 1 CHEF N#Cc1cccc(-c2cnnc(NCc3ccccc3)c2)c1 13673540 YACVJANLLKEODL-UHFFFAOYSA-N 286.338 3.627 30 1 CHEF C=C1C[C@@H](c2ccc(O)c(OC)c2)Oc2c(OC)cccc21 5809726 MXYXASHSXFVAMY-INIZCTEOSA-N 298.338 3.946 30 1 CHEF C(#Cc1cccc(CN2CCCC2)c1)CCN1CCCCC1 38410367 CQEZMXAJOCXNTK-UHFFFAOYSA-N 296.458 3.510 30 1 CHEF O=C1/C(=C2\NC[C@H](c3ccccc3)O2)Sc2ccccc21 84739300 FISJLKWYYSCHEP-VLUKHXRESA-N 295.363 3.505 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3cc4c(cc3[nH]2)OCO4)c1 587187821 LOGQYSWSHURZIB-SNVBAGLBSA-N 291.310 3.586 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)nc1C 587902775 AOBHYNOCVZENLV-UHFFFAOYSA-N 293.153 3.500 30 1 CHEF CNc1ccccc1C#Cc1cc(Cl)ccc1OC 587903245 YPPZDCSCJPUESK-UHFFFAOYSA-N 271.747 3.790 30 1 CHEF O=[N+]([O-])c1cc2nc(C#Cc3ccccc3)[nH]c2cc1Cl 587954032 ZOSBTOZGVYVLSG-UHFFFAOYSA-N 297.701 3.524 30 1 CHEF C=C1C[C@@]23C[C@H]4[C@@H]5[C@@]67CCC[C@@]5(C)CN4[C@@H]6[C@H]2C[C@H]1C[C@@H]37 2356347735 LXRYNQDTYNAGIM-FRUBAPOZSA-N 281.443 3.852 30 1 CHEF CCCCCC(=O)CC(=O)/C=C\c1ccc(O)c(OC)c1 33830571 JUKHKHMSQCQHEN-CLFYSBASSA-N 290.359 3.523 30 1 CHEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1cc(CO)ccc1C 587899536 CLYNBHQWRUFKAJ-UHFFFAOYSA-N 286.758 3.549 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cnn(C(C)C)c1 587909706 ZKWYUFXNZVALNT-UHFFFAOYSA-N 274.751 3.526 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C\CO)cc1 587905672 DMYVBOQUSUXGOC-IHWYPQMZSA-N 298.769 3.754 30 1 CHEF N#Cc1cccc2nc(-c3cc(S)ccc3F)[nH]c12 587143153 YHSQAMRLWZLEQK-UHFFFAOYSA-N 269.304 3.529 30 1 CHEF C=C(Br)CC#Cc1cc(Cl)ccc1OC 587898720 PGIKDHSBBMTTCB-UHFFFAOYSA-N 285.568 3.999 30 1 CHEF Cc1ccc(C(=O)/C=C\c2nc3cccc(C#N)c3[nH]2)cc1 587965037 GLMZMPPJIOABAV-KTKRTIGZSA-N 287.322 3.639 30 1 CHEF CN1CCCC/C1=N\C(=O)Nc1ccc(C(F)(F)F)cc1 169315618 QIBGGEMGWWIYNF-XDHOZWIPSA-N 299.296 3.752 30 1 CHEF C=CC[C@@]1(C)CCCC[C@@]1(O)C[S@](=O)c1ccccc1 102961515 MNHNOMPUSCDZMJ-SQGPQFPESA-N 292.444 3.682 30 1 CHEF Cc1nc(C#Cc2ccc(C(C)(C)C)nc2)cs1 115643705 YRGCWYFYTBIRSE-UHFFFAOYSA-N 256.374 3.544 30 1 CHEF C=C[C@]1(CO)C=C2C(=O)C[C@@H]3C(=C)CCC[C@]3(C)[C@@H]2CC1 2356718472 XJSMBGYPRPWBKL-PSBWJHGTSA-N 286.415 3.823 30 1 CHEF CCCCCCCCC/C=C\CCCC[C@H](O)[C@H](N)CO 84643274 QFTGJVWBKDHFND-LSSLULSBSA-N 299.499 3.924 30 1 CHEF CCCCCCCCCC/C=C(/C(=O)OC)[C@@H](O)C(C)=O 136691096 BEYWPGROMZUINL-MDJJKAFGSA-N 298.423 3.567 30 1 CHEF C=CC(C)(C)c1nc2cc(Br)cc(F)c2[nH]1 587954213 IUCFXYCUGPOHTG-UHFFFAOYSA-N 283.144 3.928 30 1 CHEF C[C@H](c1cccs1)[C@@H](C)/N=C1\CCCCCN1 169325085 ZRWHOIYXPCYKMJ-NWDGAFQWSA-N 250.411 3.802 30 1 CHEF C=C(C)[C@@H]1Cc2c(c(OC)c3occ(C)c3c2OC)O1 72107734 ICPVLSLEEGBAQF-NSHDSACASA-N 274.316 3.638 30 1 CHEF N#Cc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1 72141113 JEHSAOLNQTWHCC-DHZHZOJOSA-N 273.295 3.779 30 1 CHEF [N-]=[N+]=Nc1ccc2c(c1)[C@H]1CN[C@H](C2)c2ccccc21 100740090 QACCYFDXYPOYGH-JKSUJKDBSA-N 262.316 3.961 30 1 CHEF CC1=C(O)C(C)(C)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O 101083297 WOTZMWYMTCSRSI-MDZDMXLPSA-N 298.338 3.522 30 1 CHEF CSc1cccc(/N=C/[C@H]2C(=O)Nc3ccccc32)c1 169724883 ULBNEXBYYFQNPD-NGWPFTMJSA-N 282.368 3.847 30 1 CHEF Cc1cc(=NN=Cc2ccccc2F)c2cccc(C)c2[nH]1 299807598 JHWARWLYQFOPNT-UHFFFAOYSA-N 293.345 3.859 30 1 CHEF C[C@@H]1[C@@H](c2ccc(F)cc2)OC(=O)N1c1cccc(C#N)c1 1772576888 YESJMOPOKUWXHE-BZNIZROVSA-N 296.301 3.784 30 1 CHEF C=C1C[C@@]2(O)O[C@]3(C[C@]2(C)C(C)C)[C@H]1CC[C@H]3C 2356409746 QWBUANZZLINCDE-DGADGQDISA-N 250.382 3.502 30 1 CHEF C=C(C)[C@@H]1CC2=C(C(=O)CC)CCC[C@]2(C)[C@@H](O)C1 2356588437 UTICGNIKQMPAPP-DQYPLSBCSA-N 262.393 3.799 30 1 CHEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OCCC)[C@H]12 2356767039 MAJLUSFFALGPAB-ZACQAIPSSA-N 290.403 3.956 30 1 CHEF CCCCCCCCC[C@@H]1C[C@@]2(CCCO2)NC(=N)N1 2356872156 YPUZNTZISBZHTJ-ZBFHGGJFSA-N 281.444 3.520 30 1 CHEF O=C1C2=C(C[C@H](c3ccccc3)OC2)C(=O)c2ccccc21 473100444 HRVSMQYFOJAYNJ-QGZVFWFLSA-N 290.318 3.524 30 1 CHEF C#CCOc1ccc(-c2nc3c(C)c(F)ccc3[nH]2)cc1 587563418 HECWLWUJYJENRG-UHFFFAOYSA-N 280.302 3.689 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(F)c(O)cc1F 587915121 IYMAMXAKXYSDLR-UHFFFAOYSA-N 294.684 3.732 30 1 CHEF C=C1[C@@H](C)CC[C@@]2(C)[C@@H]1CC=C1[C@@H](OC)O[C@@H](OC)[C@@H]12 13436046 QKDCHWYRGLQTAP-UGRHWIPWSA-N 278.392 3.517 30 1 CHEF CC(C)C1=C(c2ccccc2)c2ccccc2C(=O)C1=O 36160203 ZMFOKOSZYNMITK-UHFFFAOYSA-N 276.335 3.910 30 1 CHEF in-vivo C[C@H]1C2=CC(=O)CC[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=O)CC[C@@H]3[C@@H]12 169305406 GYXFOOCGIVDNFH-QVFHWWITSA-N 286.415 3.943 30 1 CHEF C=C1CCCC(C)(C)[C@H]1CC(=O)C(=O)c1ccoc1 238777189 BPBSPKNTUBGOAG-ZDUSSCGKSA-N 260.333 3.804 30 1 CHEF C=C[C@@](C)(O)CCC=C(C)[C@@H](CC=C(C)C)OC(C)=O 2356491425 INVDOMGOTJDZEO-IAGOWNOFSA-N 280.408 3.938 30 1 CHEF N#Cc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)C[C@H]1CC2 40676775 NKONARVCMJMDHP-UYAOXDASSA-N 288.394 3.720 30 1 CHEF CC[C@H](C1=C(O)O[C@@H]2CCC[C@H]2C1=O)c1ccccc1 253975404 NJHLJPYFVBVEMA-BFHYXJOUSA-N 272.344 3.718 30 1 CHEF COc1ccc(Cl)cc1C#CCc1cccc(C)n1 587898321 IPUVTISAOFLIFN-UHFFFAOYSA-N 271.747 3.646 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)ccc1N 587899640 DTWYUBOPARYNRH-UHFFFAOYSA-N 299.757 3.533 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(C)n2c1 587912934 RVMIACRBAGAWJJ-UHFFFAOYSA-N 296.757 3.705 30 1 CHEF C[C@]12CC[C@@H]3[C@H]4CCC(=O)C(F)=C4CC[C@H]3[C@@H]1CCC2=O 653760795 CHKSRCJORQRXEN-ATYZGLLASA-N 290.378 3.995 30 1 CHEF CCCCCCCCN(C)c1ccc(F)c(C(N)=O)c1F 1857580785 OJKDACRSOUVOFJ-UHFFFAOYSA-N 298.377 3.860 30 1 CHEF CC(C)(O)C=Cc1ccc2[nH]cc(C[C@@H]3OC3(C)C)c2c1 2356582197 XGVSTWLICQYKIZ-INIZCTEOSA-N 285.387 3.672 30 1 CHEF [N-]=[N+]=Nc1ccc2sc3c(c2c1)SCCNC3=O 66165919 JXJQWEXEIMCLAU-UHFFFAOYSA-N 276.346 3.679 30 1 CHEF CC1(C)[C@@H]2C[C@H]1C(/C=C/c1ccccc1O)=CC2=O 96931828 OSAJCDLCOJMHOY-JYASZMECSA-N 254.329 3.577 30 1 CHEF CCO/N=C/Nc1cc(Cl)c(CC)c(Cl)c1 103198439 GBISHBKESBXWOP-UHFFFAOYSA-N 261.152 3.948 30 1 CHEF CNc1oc(-c2ccccc2-c2ccccc2)nc1C#N 169345939 FCXMTAKVPVCCLX-UHFFFAOYSA-N 275.311 3.922 30 1 CHEF CCCC1(c2nc3cc(C#N)c(C#N)cc3[nH]2)CCC1 586877888 VAVGRNYNSNUEJS-UHFFFAOYSA-N 264.332 3.528 30 1 CHEF C[C@H](C#N)c1cccc(-c2nc3cccc(C#N)c3[nH]2)c1 587188312 POEDQRRWQAEJKY-LLVKDONJSA-N 272.311 3.729 30 1 CHEF CCc1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1 587191168 QIHUZJWHGKPNJZ-UHFFFAOYSA-N 277.327 3.576 30 1 CHEF C=CC(O)(O)C=CC#CCC=CCCCCCCC 2356330795 RNNSAPJUQOXCLU-UHFFFAOYSA-N 262.393 3.720 30 1 CHEF C=CCc1cc(-c2cccc([N+](=O)[O-])c2)ccc1OC 72118894 DPYMMFWOBPYQMW-UHFFFAOYSA-N 269.300 3.999 30 1 CHEF C=C[C@@H](O)/C=C\C#CC[C@@H]1O[C@H]1CCCCCCC 85800774 AOXSLJSDFVRCQA-SFNCGXRVSA-N 262.393 3.611 30 1 CHEF in-man CCCCCCCCc1c(O)cc(O)cc1CC(=O)OC 206038147 ZSWGQEWSHJUFSP-UHFFFAOYSA-N 294.391 3.716 30 1 CHEF N#CC[C@@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587501347 CECLSIRAHPKSSE-SFHVURJKSA-N 281.355 3.593 30 1 CHEF CCCCC/C(O)=C/C(=O)/C=C/c1ccc(O)c(O)c1 100898254 VORIGGILTDYIOW-ANFDWSRQSA-N 276.332 3.702 30 1 CHEF in-vitro COc1ccc2c(c1)Sc1cc(C#N)ccc1N2 84712655 DTFZXCNEWDUDNS-UHFFFAOYSA-N 254.314 3.775 30 1 CHEF Cc1cc(C#Cc2ccc3cc(O)ccc3n2)cc(C)c1O 1772653365 JCPBLHRHORTTKB-UHFFFAOYSA-N 289.334 3.663 30 1 CHEF CC1(C)CC(=O)C2=C(C1)OC(=N)[C@@H](C#N)[C@@H]2c1ccccc1 169688805 HWBQAEYOFZUECC-WFASDCNBSA-N 294.354 3.561 30 1 CHEF CCCCCCCCCCCCNC[C@H](N)CCCN 43335163 JMXMGHOAUTYHNZ-QGZVFWFLSA-N 285.520 3.563 30 1 CHEF C#Cc1cccc(-c2nc3ccc(SC)cc3[nH]2)c1 586881789 ZIOOJGYKSMYQJC-UHFFFAOYSA-N 264.353 3.933 30 1 CHEF C=CC(C)(C)c1nc2ccc(Br)c(F)c2[nH]1 587954126 DNIJSRHMDQZOSX-UHFFFAOYSA-N 283.144 3.928 30 1 CHEF CC(C=Cc1ccccc1)=CC(=O)CC[C@H](C)C(=O)O 2356625265 GEWQQPSQICIDBU-AWEZNQCLSA-N 272.344 3.716 30 1 CHEF Cc1ccc2c(c1)C=C[C@@H](C#N)N2C(=O)c1ccccc1 478126 NTIJTEBBAZRBAW-INIZCTEOSA-N 274.323 3.561 30 3 CHEF Cc1ccc(F)c(/N=C/c2c(O)oc3ccccc3c2=O)c1 102835502 KSAFKTYIEPYRRB-DJKKODMXSA-N 297.285 3.697 30 1 CHEF CC(C=Cc1ccccc1)=CC(=O)CC[C@@H](C)C(=O)O 2356625266 GEWQQPSQICIDBU-CQSZACIVSA-N 272.344 3.716 30 1 CHEF CC1(C)C[C@]2(C)O[C@H]2[C@@]2(C1)N=NC(=Nc1ccccc1)O2 253677805 MFTSRMJYWLCCSA-KCXAZCMYSA-N 285.347 3.830 30 3 CHEF CCc1cc2nc(O)c(C#N)c(-c3ccccc3)c2c(C)n1 299860694 GYXLBWVHVXPVPV-UHFFFAOYSA-N 289.338 3.745 30 1 CHEF C=CCCCC/C=C/C#C[C@H](O)CCCCCC(=O)O 164798460 IAULKWACXKVOEP-WAVCKPEOSA-N 278.392 3.688 30 1 CHEF C#CC[n+]1c(C#Cc2ccc(C)cc2)sc2ccccc21 26748335 OVEDVPVUPOBIQV-UHFFFAOYSA-N 288.395 3.530 30 1 CHEF CSc1nc(-c2ccc(C)cc2C)c2c(C#N)c[nH]c2n1 95572554 LXUVFEGNZXPXCA-UHFFFAOYSA-N 294.383 3.835 30 1 CHEF in-vitro Cc1ccccc1C#Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1 95594737 HLMNWVDVRSMQJU-MSOLQXFVSA-N 276.335 3.583 30 1 CHEF CCCC1=C(C(=O)OC)[C@H](c2ccccc2)[C@H](C#N)C(C)=N1 169724056 FHFXNIMLPYTXJU-GDBMZVCRSA-N 296.370 3.612 30 1 CHEF Cc1cc2nc(-c3ccc(C#N)c(F)c3)[nH]c2cc1F 587142819 FVKCIJMLERRPSF-UHFFFAOYSA-N 269.254 3.688 30 1 CHEF N#Cc1cc(F)ccc1-c1nc2cc(F)c(F)cc2[nH]1 587157682 DFRBOFYSBNSRBE-UHFFFAOYSA-N 273.217 3.519 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(Cl)c1 587902494 XHQYEYTWHZDDPG-UHFFFAOYSA-N 292.165 3.984 30 1 CHEF COc1ccc(Cl)cc1C#Cc1cccc(O)c1F 587917049 YOFHWCBZHYXREC-UHFFFAOYSA-N 276.694 3.593 30 1 CHEF C=C[C@]1(CO)C=C2[C@H](O)C[C@H]3C(=C)CCC[C@]3(C)[C@H]2CC1 238764871 IUZINAVFFVNRAB-NTZUZEMLSA-N 288.431 3.615 30 1 CHEF CC[C@H](N=O)c1ccc(-c2ccc(C#N)n2C)cc1 169723873 PLYHXQDDGCGXDS-AWEZNQCLSA-N 253.305 3.781 30 1 CHEF C[Si](C)(C)C#Cc1ccc(OCCCc2cnc[nH]2)cc1 169997239 XEGXJHPOSUNLGD-UHFFFAOYSA-N 298.462 3.650 30 1 CHEF CC[C@@]1(C(=O)OC(C)(C)C)OC12[C@@H](C)CCC[C@H]2C 1661748 PVUNGSLGVXBMOD-SQJLCCANSA-N 268.397 3.702 30 1 CHEF CC(=O)N(CCc1ccccc1)[C@](C)(C#N)c1ccccc1 5602024 QCIKQMBLZNMIAH-LJQANCHMSA-N 292.382 3.517 30 1 CHEF Cc1n[nH]c(Nc2ccc(C(C)(C)C)cc2)c1C#N 13781024 SVBQOMCLSHWFIT-UHFFFAOYSA-N 254.337 3.631 30 1 CHEF O=C1C=C(N[C@H]2CCc3ccccc32)c2ccccc21 29062312 NHCFYCUPABSJAU-INIZCTEOSA-N 261.324 3.501 30 1 CHEF Cc1ccc2[nH]c(C)c/c(=N\N=C/c3cccc(F)c3)c2c1 64245746 WNFVKLDPRSAYDW-JAIQZWGSSA-N 293.345 3.859 30 1 CHEF CC[C@H]1OCCC[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 586911865 MSPHFULKNJZQLL-ZWNOBZJWSA-N 289.766 3.761 30 1 CHEF C=CCc1cccc2nc([C@@H](C)Sc3ncccn3)[nH]c12 586963221 GCMKZSNUQYVUER-LLVKDONJSA-N 296.399 3.935 30 1 CHEF N#Cc1cccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c12 587161155 KTAKOBNZCUJHSL-KGLIPLIRSA-N 277.302 3.845 30 1 CHEF COc1cccc(C2=CC(=O)C[C@H](c3ccco3)C2)c1 12480419 BEXDWCVQYNYDJH-CQSZACIVSA-N 268.312 3.818 30 3 CHEF N#Cc1ccc([C@@H](c2ccc3[nH]ccc3c2)n2ccnc2)cc1 28569887 XASLSINSUIIGRS-IBGZPJMESA-N 298.349 3.874 30 1 CHEF C[C@@H](c1ccc(O)cc1)[C@@H](C#N)c1ccc(O)cc1 40879242 NGADMKRMBVYAPF-MEDUHNTESA-N 253.301 3.509 30 1 CHEF Clc1ccc(/C=N/N=c2\cc[nH]c3ccccc23)cc1 45169056 BWUSWPIYIASFFG-YBFXNURJSA-N 281.746 3.756 30 1 CHEF C[C@@H](C(=O)O)c1ccc(C[C@H]2CCCCC/C2=N/O)cc1 100820617 CBKJQHCKQGNIIA-NNYVVRLASA-N 289.375 3.828 30 1 CHEF Cc1cccc(/N=C2\C(Cl)=C(O)O[C@@H]2OC(C)C)c1 102893707 CDWDDPDZKQYSAS-AOHITCTBSA-N 281.739 3.815 30 1 CHEF COc1ccc(C/N=C2\C=C(O)OC23CCCCC3)cc1 103544681 QFWVWKITMCMOIC-OBGWFSINSA-N 287.359 3.769 30 1 CHEF CC/C=C\C[C@@H]1C(=O)C=C[C@H]1CC#CCCCCC(=O)O 105558274 POGJZDRALWXUPR-WGTGFREXSA-N 288.387 3.753 30 1 CHEF C/C(=N\N=C(\N)SB(F)F)c1ccc2ccccc2c1 195499492 IRLLNVJBPLZFNI-GIJQJNRQSA-N 291.135 3.536 30 1 CHEF C=C[C@@](O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F 653863953 KBMOFJHJKCXQNL-SNVBAGLBSA-N 295.182 3.513 30 1 CHEF C[C@@H]1[C@H](CCO)CC[C@H]2[C@@H]3CC[C@H](C#N)[C@@]3(C)CC[C@H]12 13651653 CCGCEMOMUDICFZ-AECVATKNSA-N 275.436 3.997 30 1 CHEF CC(=O)[C@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 27728694 PSVGTAYPKIYITQ-VIBAHUMZSA-N 272.388 3.863 30 1 CHEF CCCCCCCCOC(=O)c1cc(O)cc(O)c1 43860729 OMZQFMDEGBTFFR-UHFFFAOYSA-N 266.337 3.615 30 1 CHEF N#Cc1c(F)c(F)c(Nc2ccccc2)c(C#N)c1F 96909238 LWPPIMPYRSMUPC-UHFFFAOYSA-N 273.217 3.591 30 1 CHEF Cc1cc(N(C)C)ccc1C1=CC(=O)c2ccccc2C1=O 196463777 DDJAHZCDJBXNKJ-UHFFFAOYSA-N 291.350 3.524 30 1 CHEF C[C@H](Oc1ccc(F)cc1)c1nc2cccc(C#N)c2[nH]1 587168351 GWTPSBANXSXLAH-JTQLQIEISA-N 281.290 3.714 30 1 CHEF COc1ccccc1-c1[nH]c2cc(F)ccc2c1C#N 587634572 ABSHJECOHQMHSC-UHFFFAOYSA-N 266.275 3.854 30 1 CHEF C=CC[C@]12C=C(OC)C(=O)C=C1O[C@@H](c1ccccc1)[C@H]2C 2356340946 BZGONHLQLISSBB-UPRAQXHNSA-N 296.366 3.953 30 1 CHEF COC(=O)C[C@@H]1CC=CC(=O)C1=C(C)C=Cc1ccccc1 2356428194 AOUVDXTWQKSVNG-INIZCTEOSA-N 296.366 3.725 30 1 CHEF Cc1ccc(/N=C2\N=C(Cl)/C(=C\c3ccco3)N2)cc1 18140851 BIEOHWXHMPKPMX-UKTHLTGXSA-N 285.734 3.857 30 1 CHEF CC(=O)O[C@@H]1[C@H](C(C)C)CC/C(C)=C/CC[C@]2(C)O[C@H]12 33917380 XXKNUIOBVIPJND-OLCBPSIMSA-N 280.408 3.868 30 1 CHEF COc1ccc(-c2ccc(/C=N/O)c(O)c2Cl)cc1F 40981032 KLTZIZTUZXEBBT-REZTVBANSA-N 295.697 3.668 30 1 CHEF C[C@H]1[C@H](/N=C/c2ccccc2O)C[C@@H]2C[C@H]1C2(C)C 66077782 WETHEMWIRCIEQW-SHXSVSKPSA-N 257.377 3.882 30 1 CHEF COc1cc(O)sc1/C=N/c1ccc(Cl)cc1 101658960 NXIGRSUCNGBXTK-VGOFMYFVSA-N 267.737 3.866 30 1 CHEF CCCC[C@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1 103173913 ZTRBPIWLPGPGAG-WCQYABFASA-N 278.783 3.847 30 1 CHEF C=CCOc1ccc2c(c1)[C@]13CCCC[C@H]1[C@@H](C2)N(C)CC3 169309062 IYHHLLSUHOSSMN-SXLOBPIMSA-N 297.442 3.940 30 1 CHEF C#CCNc1ccc2nc(C)c(-c3ccccc3)nc2c1 223515193 WCBCQBORMBPVRK-UHFFFAOYSA-N 273.339 3.650 30 1 CHEF C#CCN[C@H]1CCc2c(OCc3ccc(F)cc3)cccc21 1857636033 JGJSANCOXVWNKS-SFHVURJKSA-N 295.357 3.615 30 1 CHEF C#CCCC[C@@H]1CCC[C@]2(CCC[C@@H](O)[C@H]2C=CC=C)N1 2356601454 WJYROBOZZPJHAD-NCXUSEDFSA-N 287.447 3.574 30 1 CHEF Cc1c(/C=N/O)c2ccccc2n1-c1ccc(O)c(F)c1 28819906 GTJKIXUWJLVLLU-GIJQJNRQSA-N 284.290 3.592 30 1 CHEF CCCCOc1ccc([C@@H](CC)N(O)C(C)=O)cc1 29570826 HYJBVXBDKLRUPY-OAHLLOKOSA-N 265.353 3.554 30 1 CHEF CCCCCCCCCOC[n+]1ccc(/C=N/O)cc1 103181714 CAEIVACNHKEBCU-UHFFFAOYSA-O 279.404 3.507 30 1 CHEF CC(C)(C)/C(=C/c1ccc(C#N)cc1)C(=O)n1ccnc1 103183232 RURYTCDECFEYEX-XNTDXEJSSA-N 279.343 3.525 30 1 CHEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2C[C@@H]2N)cc1 587906409 DQYPSRSYFQVHES-SJORKVTESA-N 297.785 3.563 30 1 CHEF CCCCn1cc(C#Cc2cc(Cl)ccc2OC)cn1 587908708 AHMGJGIOLJNKJM-UHFFFAOYSA-N 288.778 3.745 30 1 CHEF CNc1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587914681 AZUHOQJUMBQZGK-UHFFFAOYSA-N 289.737 3.929 30 1 CHEF COc1ccc(C(=Cc2ccccc2)C(C)=O)cc1 2356329045 QTTNELSLGYZAON-UHFFFAOYSA-N 252.313 3.825 30 1 CHEF N=C(N)c1ccc2cc(C#Cc3ccccc3)ccc2c1 33504103 NZSDDTDSDDTUSH-UHFFFAOYSA-N 270.335 3.524 30 1 CHEF Cc1cccc(C#C[C@H](C)Oc2cccc(Cl)c2)n1 36374691 PXQNDVACVVEHMQ-ZDUSSCGKSA-N 271.747 3.862 30 1 CHEF CCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1 95594984 PLDLGKAYRSCSGY-UHFFFAOYSA-N 278.351 3.666 30 1 CHEF