smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=CCN1C(=O)C(=O)N(CC(=O)N(CC#N)CCC)C1=O 70037556 PEYBGMGMRAXDNX-UHFFFAOYSA-N 292.295 -0.275 30 40 CBEB CN1C(=O)[C@]2(c3ccccc31)[C@@]1(C#N)C(=O)N=C(N)[C@@]12C#N 100243382 JZGSTRWUQIDVJV-KKUMJFAQSA-N 291.270 -0.168 30 40 CBEB C[C@@](O)(C#Cc1ccccc1)CN[C@H](CC(N)=O)C(=O)O 3168748 BGHWBCYCCADLAT-IUODEOHRSA-N 290.319 -0.293 30 40 CBEB CCOc1ccc(NN=C(C(N)=O)C(N)=O)cc1 4477566 CXKWFICGSYAFJD-UHFFFAOYSA-N 250.258 -0.176 30 40 CBEB CCNC(=O)NCC#CC#CCNC(=O)NCC 139039086 PFCYYKFTWPGYCP-UHFFFAOYSA-N 250.302 -0.369 30 40 CBEB CN1CCN(c2nc(N(C)C)oc(=O)c2C#N)CC1 3469999 XTSLQSFKTWINHK-UHFFFAOYSA-N 263.301 -0.276 30 40 CBEB CCCNC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 31456508 IZWVWRBNWBLBLL-UHFFFAOYSA-N 276.296 -0.257 30 40 CBEB C/N=C(/NC)NCc1cccc(S(N)(=O)=O)c1 65520021 RUZUXWTUCQECOO-UHFFFAOYSA-N 256.331 -0.371 30 40 CBEB C[C@H](O)CN1CCN(CC(=O)NC2(C#N)CCCC2)CC1 71877407 GKPXVWUPGQOEIK-ZDUSSCGKSA-N 294.399 -0.063 30 40 CBEB CNC(=O)CN1CCN(C(=O)C#Cc2ccccc2)CC1 89386133 FWHRBMZBIOLOTK-UHFFFAOYSA-N 285.347 -0.072 30 40 CBEB N#Cc1ccccc1S(=O)(=O)N1CCNC(=O)C1 3406411 KRLYHSXJYWJVGQ-UHFFFAOYSA-N 265.294 -0.321 30 40 CBEB C#CCNC(=O)CN1CCN(C(=O)C(C)(C)C)CC1 65605069 LXYPSHAVXAUZOR-UHFFFAOYSA-N 265.357 -0.074 30 40 CBEB CS(=O)(=O)N=C1C=CC(=NS(C)(=O)=O)C=C1 1682787 FFKCYNCYPZWXPJ-UHFFFAOYSA-N 262.312 -0.086 30 40 CBEB CC1(C)OB(c2cccc3c2=CC(=O)N=3)OC1(C)C 169986879 XUSXUAFEXRVSLM-UHFFFAOYSA-N 257.098 -0.074 30 40 CBEB N[C@@H](CCCCN1[C@@H](C=O)CC[C@@H]1CO)C(=O)O 263619588 ZKXCGDKQGVGXIB-MXWKQRLJSA-N 258.318 -0.407 30 40 CBEB O=S(=O)(N=C1NCN(CCCO)CN1)c1ccccc1 22607940 LZIHYAXNKLSUNJ-UHFFFAOYSA-N 298.368 -0.477 30 40 CBEB CNC(/N=C1/N(C)C(C)(C)[P@](=O)(O)N1C)NC 104313483 HFUUVNATNQAXQK-WQLSENKSSA-N 263.282 -0.137 30 40 CBEB CC(=O)N1CCN([C@H]2CN(CC#N)C[C@H]2C)CC1 76055311 JPLYFNVJDHVZHD-YPMHNXCESA-N 250.346 -0.006 30 40 CBEB C=CCn1nnnc1SCC(=O)NCCOC 48873361 DTHXOXFTKBUSQL-UHFFFAOYSA-N 257.319 -0.286 30 40 CBEB CN1C(=O)[C@@]2(c3ccccc31)[C@@]1(C#N)C(=O)N=C(N)[C@@]12C#N 100243380 JZGSTRWUQIDVJV-SOUVJXGZSA-N 291.270 -0.168 30 40 CBEB C#CCN1CCC(C(=O)NCCNC(=O)C2CC2)CC1 49376042 GISUNEDFBDONOQ-UHFFFAOYSA-N 277.368 -0.026 30 40 CBEB CC1=C[C@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@]2(CO)[C@@H](O)C1=O 100006545 LINOMUASTDIRTM-DOZBXCHUSA-N 296.319 -0.838 30 40 CBEB in-vitro COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1C 9486340 GHCPUGNBYKOJMI-NPJZVWNTSA-N 278.355 -0.640 30 40 CBEB CCO[C@@H](C)C(/C=N/NC(N)=S)=N\NC(N)=S 100030886 ARIFZLJIERKKEL-LCIOLBHPSA-N 276.391 -0.580 30 40 CBEB in-man N=C(NCCCCCC/N=C(\N)N[N+](=O)[O-])[N+](=O)[O-] 17105075 LDJNOBWRFDYXPO-UHFFFAOYSA-N 275.269 -0.556 30 40 CBEB Cn1c(N)c(C(=O)c2ccc(C#N)cc2)c(=O)n(C)c1=O 3257609 KGIVSBQCKQVQCZ-UHFFFAOYSA-N 284.275 -0.231 30 40 CBEB Cc1ccc(S(=O)(=O)N[C@H](CNCC#N)C(=O)O)cc1 17354787 DRZBOPFUQVYGBW-LLVKDONJSA-N 297.336 -0.160 30 40 CBEB CN(C)S(=O)(=O)N1CCN(CCCC#N)CC1 32928754 YURNKUHMJWTSPZ-UHFFFAOYSA-N 260.363 -0.286 30 40 CBEB O=[N+]([O-])c1ccc(N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)cc1 3864915 VQKPBVUHXKSLDK-WHPWLQEHSA-N 285.256 -0.933 30 40 CBEB C=C(C)[C@H]1[C@H]2OC(=O)[C@H]1[C@@]1(O)C[C@H]3O[C@@]34C(=O)O[C@H]2[C@]14C 100802519 PIMZUZSSNYHVCU-QICGHWAWSA-N 292.287 -0.062 30 40 CBEB O=S1(=O)C[C@@H](O)[C@H](NCC/N=C/c2ccccc2)C1 5899279 YIPBWEKAMSCIRL-SHFBUDTHSA-N 282.365 -0.147 30 40 CBEB O=c1[nH]nc(N/N=C/c2cccc([N+](=O)[O-])c2)c(=O)[nH]1 5313630 JRPVTIAHDPCEOC-VZUCSPMQSA-N 276.212 -0.188 30 40 CBEB CS(=O)(=O)[C@@H](CO)/C(=N/O)c1cccc(N)c1 96524645 JZDYHCJLCQMWJC-QTLFRQQHSA-N 258.299 -0.147 30 40 CBEB O=C(ONc1nc2nonc2[nH]c1=O)C(F)(F)F 98086429 OXHABPISFQVZFT-UHFFFAOYSA-N 265.107 -0.262 30 40 CBEB CC[C@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)CCO1 23888226 ORALJNCYPUEMTK-VIFPVBQESA-N 278.312 -0.429 30 40 CBEB CN1C(=O)N(C)[C@@H](O[N+](=O)[O-])[C@@](C)([N+](=O)[O-])C1=O 2235842 PPOBHLDNAMXFJZ-FSPLSTOPSA-N 262.178 -0.920 30 40 CBEB O=C1OCC(CO)(CO)N/C1=N/Nc1ccccc1 3173424 WYWJBXADOPVVHY-UHFFFAOYSA-N 265.269 -0.718 30 40 CBEB Cc1ncc(CO)c(/C=N/N=C(\N)c2nonc2N)c1O 4536676 WTCXLPRUVJRAJN-CRKCGEKBSA-N 291.271 -0.707 30 40 CBEB COc1ccc(-n2nc(/C(N)=N/O)c(=O)[nH]c2=O)cc1 6289788 ZHQWZQWXXIPGCK-UHFFFAOYSA-N 277.240 -0.976 30 40 CBEB COCC(=O)N1CCC2(CC1)C(=O)N(CC#N)CCN2C 96050096 WTBDHAMBDARWNF-UHFFFAOYSA-N 294.355 -0.708 30 40 CBEB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@]13C[C@H]1O[C@@H]1C[C@@]53[C@H]42 104286579 RKBOUMTZDCRIEY-LBRQFGNVSA-N 285.303 -0.503 30 40 CBEB C[C@@H](NS(=O)(=O)Cc1ccc(C#N)cc1)C(N)=O 35149086 MJGRHDAWOYEVIN-MRVPVSSYSA-N 267.310 -0.149 30 40 CBEB C[C@@H](O)CN1CCC(CNCC(=O)NCCC#N)CC1 71870993 OWUHNABZMLOYHG-GFCCVEGCSA-N 282.388 -0.301 30 40 CBEB COC(=O)/C(C#N)=N\Nc1ccc(S(N)(=O)=O)cc1 12403995 LEWBHLIKQGJAPH-ZROIWOOFSA-N 282.281 -0.202 30 40 CBEB NC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)C(N)=O 4477560 ALSQSGFTKFDDQC-UHFFFAOYSA-N 251.202 -0.667 30 40 CBEB C=C(C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@@]1(O)C[C@H]3O[C@@]34C(=O)O[C@H]2[C@]14C 100802515 PIMZUZSSNYHVCU-HGZXUVSFSA-N 292.287 -0.062 30 40 CBEB C=C(C)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@@]41C 1081061 PIMZUZSSNYHVCU-SEATVLRCSA-N 292.287 -0.062 30 40 CBEB biogenic,in-vitro NC(N)=NC(=O)CCCN1C(=O)c2ccccc2C1=O 96746333 XNJPLXFWXIHBAS-UHFFFAOYSA-N 274.280 -0.137 30 40 CBEB C=CCn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C 1762162 YKAGDGJADXYJQG-UHFFFAOYSA-N 279.300 -0.976 30 40 CBEB O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(O)c(O)c1 19319459 JROCXKDUHUBRIB-UHFFFAOYSA-O 291.331 -0.211 30 40 CBEB N#Cc1cc(C#N)c(SCC(=O)NCC(=O)O)nc1N 2361459 HZDCZECBZNGUOE-UHFFFAOYSA-N 291.292 -0.300 30 40 CBEB CCCN(CC#N)CC(=O)N1CCN(C(C)=O)CC1 71910875 OXUYJFSPTCXFSG-UHFFFAOYSA-N 266.345 -0.087 30 40 CBEB C=C1[C](CO)[C@@H](O)C[C@@H]1n1cnc2c(O)nc(N)nc21 1560410208 LMURUFDMGDJRJS-YUMQZZPRSA-N 276.276 -0.457 30 40 CBEB C=CCn1cc(C(=O)NC(=O)OC)c(=O)[nH]c1=O 481106 CEHKHRJFJSKHCR-UHFFFAOYSA-N 253.214 -0.781 30 40 CBEB CN(C)[C@H]1CO[C@@H]2[C@@H](OS(C)(=O)=O)CO[C@@H]21 4897289 HZVYQMHRWVQRJD-RBXMUDONSA-N 251.304 -0.941 30 40 CBEB CCNc1c(C(=O)CC#N)c(=O)n(C)c(=O)n1C 340940 AYZDQSWJCWDEOK-UHFFFAOYSA-N 250.258 -0.388 30 40 CBEB O=C(O[C@@H]1CO[C@@H]2OCC[C@H]12)ON1C(=O)CCC1=O 137237631 VCFNCYVHQSHFRH-XSSZXYGBSA-N 271.225 -0.035 30 40 CBEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCO 408708714 LIPFSKBZCZUDPS-UHFFFAOYSA-N 291.307 -0.351 30 40 CBEB C=CCN1C(=O)NC(=O)/C(=C(/C)NN2CCOCC2)C1=O 5025394 OELRRQHACSRVCM-MDZDMXLPSA-N 294.311 -0.638 30 40 CBEB O=C(CCN1C(=O)CCC1=O)/N=C1/NCCS1 58162535 XQIHXWFOAARYIM-UHFFFAOYSA-N 255.299 -0.256 30 40 CBEB Cc1ccc(S(=O)(=O)NN=C(C(=O)O)C(=O)O)cc1 2025145 HYAQTKQVOMDGBO-UHFFFAOYSA-N 286.265 -0.201 30 40 CBEB O=c1[nH]c(=O)c2nnc(N/N=C/c3ccco3)nc2[nH]1 6188214 VNFNYPYNAMUXGX-NYYWCZLTSA-N 273.212 -0.560 30 40 CBEB biogenic C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3csnn3)C[C@H]21 1565550278 XHOZMGSXBOMTPJ-NXEZZACHSA-N 294.336 -0.224 30 40 CBEB CCOC(=O)[C@](O)(NC(=O)CC#N)C(F)(F)F 3138609 QXCXNOHFLJAKRD-SSDOTTSWSA-N 254.164 -0.170 30 40 CBEB OC[C@@H]1O[C@H](Nc2ccccc2/C=N/O)[C@H](O)[C@@H]1O 5390391 MYHIASDRWCYSOA-VSJWKZOLSA-N 268.269 -0.654 30 40 CBEB Cc1cc(C(=O)O)ccc1NN=C1C(=O)NC(=O)NC1=O 8727961 UYDPPTWRMQLQID-UHFFFAOYSA-N 290.235 -0.173 30 40 CBEB O=C(O)[C@@H](CS)n1ccc2c(nnc3ccnn32)c1=O 40388082 CACYYUKECVRXEV-SSDOTTSWSA-N 291.292 -0.005 30 40 CBEB CO[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@H]1OS(C)(=O)=O 4990456 ZKVBPEGCESZAPG-FNCVBFRFSA-N 282.314 -0.146 30 40 CBEB C#CCOC[C@@H](O)C[N+](C)(C)CCCS(=O)(=O)O 3040322 DJKGMWPLJHSYCU-NSHDSACASA-O 280.366 -0.649 30 40 CBEB COC(=O)[C@]1(CC(C)=O)OC(=O)C(O)=C1C(C)=O 5114156 TWGZLLBNCWEGDE-LLVKDONJSA-N 256.210 -0.165 30 40 CBEB Oc1ccc(/C=N\NC(=S)NN2CCOCC2)nc1 5203046 INPDHJHDGYSNOK-QPEQYQDCSA-N 281.341 -0.168 30 40 CBEB C#CCNC(=O)COC(=O)CNC(=O)c1cccc(F)c1 7322820 OUXHTOKTIOKSFR-UHFFFAOYSA-N 292.266 -0.152 30 40 CBEB OCCNCCN=C1CCC(=NCCNCCO)CC1 19364770 KXKJZWIWYKQLFQ-UHFFFAOYSA-N 284.404 -0.394 30 40 CBEB C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@H]1O 90614360 IKKXOSBHLYMWAE-NQYJQULFSA-N 293.258 -0.808 30 40 CBEB CCCCNC[C@H](O)[C@H](O)COS(C)(=O)=O 5973554 OMDVOMQOHFAJNU-DTWKUNHWSA-N 255.336 -0.926 30 40 CBEB Cn1c(=O)c2nc(Cl)n(CC#N)c2n(C)c1=O 8716895 CDMJQDUUEZBQTR-UHFFFAOYSA-N 253.649 -0.389 30 40 CBEB COC(=O)Cc1nnn(CC(=O)N[C@](C)(C#N)C(C)C)n1 58201673 GIWHYIDFZNLSPS-GFCCVEGCSA-N 294.315 -0.557 30 40 CBEB CN(CCC#N)C(=O)CN1CCO[C@@H](Cn2cncn2)C1 69819792 JHFXTYPYXXCBTL-GFCCVEGCSA-N 292.343 -0.649 30 40 CBEB CNC(=O)NC(=O)CSc1ncc(C#N)c(N)n1 19796925 BZXTYVDTLFDMEL-UHFFFAOYSA-N 266.286 -0.522 30 40 CBEB CNC(=O)c1c(O)n(/N=C/c2ccc(F)cc2)n[n+]1C 33436115 KAEBNUKGXHXWMD-VIZOYTHASA-O 278.267 -0.206 30 40 CBEB C#CCNC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 105701695 XUTBUUKBVYDALF-GAIPPQHRSA-N 258.277 -0.457 30 40 CBEB CN(C)C(=O)N1CCN(CC(=O)N(C)CCC#N)CC1 30968802 GCKMDXOFSYYUHO-UHFFFAOYSA-N 281.360 -0.342 30 40 CBEB O=C(CN(CCO)CCO)NCC#Cc1ccccc1 95430667 MQBNOZOGJPQDBE-UHFFFAOYSA-N 276.336 -0.559 30 40 CBEB Cn1c(=O)c2nc(Br)n(CC#N)c2n(C)c1=O 21996113 YNCWLDVIMNYVJR-UHFFFAOYSA-N 298.100 -0.280 30 40 CBEB Nc1nnnn1/N=C\c1ccc(N2CCOCC2)cc1 1948668 LHEPEIWALFUSRN-ZROIWOOFSA-N 273.300 -0.026 30 40 CBEB Cc1cn([C@H]2C[C@@H](O)[C@H](CS)O2)c(=O)[nH]c1=O 4706619 CPEAGKYEYPXTSP-GJMOJQLCSA-N 258.299 -0.577 30 40 CBEB N/C(=N\N=Cc1ccc([N+](=O)[O-])o1)c1nonc1N 254841164 RBUAQXLUSLQCNK-UHFFFAOYSA-N 265.189 -0.108 30 40 CBEB N#Cc1cccc(NC(=O)CN2CCNC(=O)C2)c1 8708737 POFMXZFWECGEGY-UHFFFAOYSA-N 258.281 -0.071 30 40 CBEB C#CCn1c(=O)n(C)c(=O)c2c1nc(Cl)n2C 1593020 IFOZKVVEDXOAAT-UHFFFAOYSA-N 252.661 -0.280 30 40 CBEB CC(C)[C@@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)CCO1 95465739 MSVDJBZUJQBRCZ-NSHDSACASA-N 292.339 -0.183 30 40 CBEB OCCOCCOCCOCCOCCS 1565503710 PPCQZRZMZBOKIX-UHFFFAOYSA-N 254.348 -0.025 30 40 CBEB N#Cc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 116110713 UMGORSCXGJUEMK-SNVBAGLBSA-N 283.243 -0.041 30 40 CBEB OC[C@H](O)[C@H](O)[C@@H](O)/C=N/c1ccc2c(c1)CCC2 255187771 GRSCFUUYYDAGQQ-OZGXQVAYSA-N 265.309 -0.047 30 40 CBEB O=[N+]([O-])c1ccc(N/N=C/[C@H](O)[C@H](O)[C@@H](O)CO)cc1 11026206 VQKPBVUHXKSLDK-PBYDUKHKSA-N 285.256 -0.933 30 40 CBEB CN1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@H]21 101319013 PSKPWLBZZLLDLU-UEBYTKGESA-N 273.339 -0.373 30 40 CBEB C=CCO[C@@H]1Cn2c(nc3c(=O)n(C)c(=O)n(C)c32)CO1 257197979 OYLRFHDBLFINEZ-VIFPVBQESA-N 292.295 -0.507 30 40 CBEB Cc1nnc(N/N=C/c2cccc([N+](=O)[O-])c2O)n1N 408719277 BJXUQTCCTIFDMJ-LFYBBSHMSA-N 277.244 0.360 30 40 CBEB C=CCNC(=O)NC(=O)Cn1nnc2ccccc2c1=O 3617896 MCOITCWIGYDPBZ-UHFFFAOYSA-N 287.279 -0.197 30 40 CBEB C#CCNC(=O)CNC(=O)c1ccc2c(c1)OCO2 21903419 JPAFJAHXQWOMCU-UHFFFAOYSA-N 260.249 -0.106 30 40 CBEB COc1c(O)ccc(/C=N\NC(=N)N[N+](=O)[O-])c1[N+](=O)[O-] 408718494 ZSEJASDSIJBTLY-WCIBSUBMSA-N 298.215 -0.051 30 40 CBEB Cc1nn(CC(=O)N2CCNC2=O)c(=O)c(C#N)c1C 7384833 FDZYXIWCILZYDV-UHFFFAOYSA-N 275.268 -0.716 30 40 CBEB Cc1cc(=O)[nH]c(N/N=C/Cn2ccc(=O)[nH]c2=O)n1 23042575 CVHXNBUNSSDHAJ-KGVSQERTSA-N 276.256 -0.974 30 40 CBEB Cn1c(=O)c2[nH]c(SCC#N)nc2n(C)c1=O 12943976 IKMWDIXWUZDWGI-UHFFFAOYSA-N 251.271 -0.424 30 40 CBEB Cc1ccc(S(=O)(=O)N[C@@H](CNCC#N)C(=O)O)cc1 1760366 DRZBOPFUQVYGBW-NSHDSACASA-N 297.336 -0.160 30 40 CBEB Cc1ccc2nc(NCCO)c(/C=N/CCO)c(=O)n2c1 2213148 YNNSDRPUWFLCFC-OVCLIPMQSA-N 290.323 -0.182 30 40 CBEB O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CS)O2)cc1F 4775619 PFPJGSFIFKFILK-LYFYHCNISA-N 262.262 -0.746 30 40 CBEB N#CCNC(=O)CN1CCO[C@H](CNc2cccnn2)C1 76049895 ZFCVFMASPMIIBO-LLVKDONJSA-N 290.327 -0.771 30 40 CBEB NC(=S)N/N=C1/CCCC/C1=N\NC(N)=S 17418478 KUFDKDMUQRYPCC-JTAXDKCCSA-N 258.376 -0.061 30 40 CBEB COCCN1C[C@@H](C(=O)[C@@H](C#N)C(=O)NC(C)C)CC1=O 100828038 JDQSBJCASIIVLX-WDEREUQCSA-N 295.339 -0.285 30 40 CBEB C#CCNC(=O)CN1CCC[C@H]1C(=O)NCC(F)(F)F 49332494 YFFPPVDQDWKDAB-VIFPVBQESA-N 291.273 -0.121 30 40 CBEB C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)OC 4317814 BWEHDSZFEAFTTR-UHFFFAOYSA-N 293.283 -0.806 30 40 CBEB C#CCN1CCC(C(=O)NCCN2CCOCC2)CC1 57137004 LYXPWLBUVDMLRA-UHFFFAOYSA-N 279.384 -0.220 30 40 CBEB CNC(=S)N/N=C\CSC/C=N/NC(=S)NC 17025175 MIKGWDUMKVRKAY-XPWJWFAVSA-N 292.459 -0.121 30 40 CBEB COC(=O)CON=C(C(=O)O)c1csc(N)n1 255962039 AGFYEFQBXHONNW-UHFFFAOYSA-N 259.243 -0.296 30 40 CBEB N#Cc1cn(C2CC2)c(=O)n(CC(=O)NC2CC2)c1=O 31455926 GOXLDXXSUOKWNO-UHFFFAOYSA-N 274.280 -0.505 30 40 CBEB Cc1cc(C/N=C(\N)N2CCOCC2)nc(N(C)C)n1 190134410 YSBYBMIESUTFEG-UHFFFAOYSA-N 278.360 -0.002 30 40 CBEB Cc1cn([C@H]2CC(=NN=[N])[C@@H](CO)O2)c(=O)nc1O 1560410677 FAYKSNHAJDZUPI-HTQZYQBOSA-N 266.237 -0.855 30 40 CBEB NC(=S)N/N=C1/C(=O)N(CC(=O)O)c2ccccc21 100423378 FZIWEHLFPFUPLY-UKTHLTGXSA-N 278.293 -0.345 30 40 CBEB CS(=O)(=O)OC[C@@H]1CC[C@@H](COS(C)(=O)=O)O1 104375991 HXRCECGIJLIIQY-YUMQZZPRSA-N 288.343 -0.514 30 40 CBEB O=C1NC(=O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(=O)N1 2135029 MOCCDYJPNJYYNS-UHFFFAOYSA-N 293.195 -0.566 30 40 CBEB biogenic,in-vitro COCCOCCCNc1c(C#N)c(=O)n(C)c(=O)n1C 9724989 NGVVOMWHLZTEJE-UHFFFAOYSA-N 296.327 -0.579 30 40 CBEB COC(=O)CC/C(=N/N[C@@H](NN)SC)C(=O)OC 19172904 NWGZPNBPYCXJOP-DKBJHAQFSA-N 278.334 -0.832 30 40 CBEB CN(C)C(=O)N1CCC2(CC1)C(=O)N(CC#N)CCN2C 96050098 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N#Cc1cc([N+](=O)[O-])ccc1N1C[C@H](O)C[C@@H]1C(N)=O 5699321 VVFWISDVTUBABS-MWLCHTKSSA-N 276.252 -0.109 30 40 CBEB CC(=O)OCCn1c([N+](=O)[O-])cnc1/C=[N+](/[O-])CCO 1731598 XUONIVGJZIVZIH-KPKJPENVSA-N 286.244 -0.724 30 40 CBEB O=C1Oc2ccccc2C(=O)/C1=C/N[C@H](CO)C(=O)O 19878138 VKLQWLWCTDKNRQ-BZJXQOFCSA-N 277.232 -0.293 30 40 CBEB CC1(C)NC(=O)N(CCCn2cnc(C#N)n2)C1=O 58151566 NGYBLXFWILECRW-UHFFFAOYSA-N 262.273 -0.130 30 40 CBEB C[C@@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC(C)(C)O1 71831035 SBAXDWWNTGAUHZ-SECBINFHSA-N 292.339 -0.041 30 40 CBEB N#Cc1ccc(N2CC(N3CCNC(=O)C3)C2)nc1 1165114638 MXTXUAWMUUHGLA-UHFFFAOYSA-N 257.297 -0.426 30 40 CBEB CC1(C)O[C@H]2O[C@@H](COS(C)(=O)=O)[C@@H](O)[C@H]2O1 5063097 GHGDNMOEYNEANS-LXGUWJNJSA-N 268.287 -0.800 30 40 CBEB COCC(=O)NCC#CCOc1ccccc1C(N)=O 85558718 AKLNHUYLQCTLFK-UHFFFAOYSA-N 276.292 -0.070 30 40 CBEB N#Cc1ccc(NC(=O)CCC(=O)NCC(N)=O)cc1 199420508 WRZPFETWEHXBTD-UHFFFAOYSA-N 274.280 -0.122 30 40 CBEB CN(C)CCCNC(=O)C(=O)Nc1[nH]ncc1C#N 12324059 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Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3[C@@H]4[C@@H]3[C@@H]3[C@]5(CC(=O)C=C[C@@]135)[C@@H]42 104287586 UTGLHPRRFPDHHW-RWARPQJJSA-N 283.287 -0.535 30 40 CBEB N#Cc1cn[nH]c1NC(=O)C(=O)NCc1cccnc1 12323766 UXFXOVWSZBULKU-UHFFFAOYSA-N 270.252 -0.069 30 40 CBEB CC1=C[C@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@]2(CO)CC1 33684838 PXEBOIUZEXXBGH-VMPUKSAESA-N 282.336 -0.017 30 40 CBEB in-man N#C[C@]1(C(N)=O)O[C@]12CCS(=O)(=O)c1ccccc12 1701434 SPFYRNXTLUHKAY-NWDGAFQWSA-N 278.289 -0.163 30 40 CBEB CCOC(=O)c1nc[nH]c1N/N=C1\C(=N)NN(C)C1=N 4391708 VWCJZTDATKPAOG-FABXVBQHSA-N 278.276 -0.241 30 40 CBEB C(/C=N/NC1=NCCCCN1)=N\NC1=NCCCCN1 18179072 VEHLEFMUUOFRLQ-BEQMOXJMSA-N 278.364 -0.384 30 40 CBEB CN1CCN(C[C@@H](O)CN(C)c2ccc(C#N)nc2)CC1 195575289 KLIMBLJYAXEKPD-HNNXBMFYSA-N 289.383 -0.002 30 40 CBEB CNC(=O)[C@@H](n1cc(C#N)c(=O)[nH]c1=O)C(C)(C)C 1394224 GMFMXAJTPWAJDZ-MRVPVSSYSA-N 264.285 -0.259 30 40 CBEB N#C[C@H]1C[C@H]2O[C@H]1CC(=O)[C@@]2(O)c1occc(=O)c1O 104204946 CLGSIQRXIBJIKG-YYWKJSDASA-N 277.232 -0.197 30 40 CBEB N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 4096365 ZKSZEJFBGODIJW-YOVYLDAJSA-N 295.291 -0.932 30 40 CBEB endogenous,in-man C=CCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1 5196238 KOPAYQSKJFWXCD-UHFFFAOYSA-N 254.250 -0.031 30 40 CBEB C=CCn1c(N)nnc1SCC(=O)NC(N)=O 32779014 JKSBEEZBABYMMK-UHFFFAOYSA-N 256.291 -0.667 30 40 CBEB CCS(=O)(=O)N(C)CCCN/C(N)=N/C1CC1 69416592 UVWOZIKAPPMFJU-UHFFFAOYSA-N 262.379 -0.275 30 40 CBEB CC(/C=N\NC1=NCCCN1)=N\NC1=NCCCN1 104309877 ULHBLNLYPOIXDV-VAQFQWRASA-N 264.337 -0.774 30 40 CBEB C#CCN1CCN(Cn2nc3ccccn3c2=O)CC1 40497211 QYLFHMWAHJSTLC-UHFFFAOYSA-N 271.324 -0.296 30 40 CBEB C(/C=N/NC1=NCCCCN1)=N/NC1=NCCCCN1 8665439 VEHLEFMUUOFRLQ-BUOZRGFLSA-N 278.364 -0.384 30 40 CBEB C#CCNC(=O)CN1CCC[C@@H]1C(=O)NCC(F)(F)F 49332493 YFFPPVDQDWKDAB-SECBINFHSA-N 291.273 -0.121 30 40 CBEB CN(C)C[C@H]1CN(CC(=O)N(C)CCC#N)CCO1 71878878 DGTNZGFTAPYCRQ-LBPRGKRZSA-N 268.361 -0.379 30 40 CBEB C=CCNC(=O)CN(C)CC1CCN(CCO)CC1 71871541 JNWYVCUXSICZDG-UHFFFAOYSA-N 269.389 -0.075 30 40 CBEB CN(C)CCCNCCCNCCCNC(=O)/C=N/O 95115847 QHQKUPYSIJPWQD-SFQUDFHCSA-N 287.408 -0.526 30 40 CBEB C#CCNC(=O)CN1CCN(C[C@H]2CCCO2)CC1 32768477 ZJWNTHQEKHIWPB-CYBMUJFWSA-N 265.357 -0.468 30 40 CBEB COC(=O)O/N=C(\c1nonc1N)N1CCOCC1 2255733 SXKRCVOMFXVCHL-MDWZMJQESA-N 271.233 -0.571 30 40 CBEB C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N/Nc1ccccc1 13436639 NMBCHVYGMDCNEN-KHJORXIISA-N 254.286 -0.452 30 40 CBEB C/N=C1\S[C@H](C(=O)ON2C(=O)CCC2=O)CC(=O)N1C 100163086 YCMBAGGLAFVADT-BWLUOLFWSA-N 299.308 -0.457 30 40 CBEB CCOC(=O)/C(C#N)=N/Nc1[nH]cnc1C(=O)NC 1414505 ZPDZKFPZJPSUCU-GIDUJCDVSA-N 264.245 -0.376 30 40 CBEB C/N=C(\O)NC(=O)CN(CC(=O)N(C)C)CC(F)(F)F 32927314 KEQOQMXGVUYJGW-UHFFFAOYSA-N 298.265 -0.401 30 40 CBEB N#Cc1cccc(OCC(=O)N2CCNC(=O)C2)c1 48332893 XWVUMUKTYNPHPO-UHFFFAOYSA-N 259.265 -0.105 30 40 CBEB C/C(=N\O)C(=O)NCCNC(=O)c1ccncc1 102506158 IVSSFQACNBNLJJ-OVCLIPMQSA-N 250.258 -0.222 30 40 CBEB CN1C(=O)[C@@H]2CN(c3nccc(C#N)n3)C[C@H]2C1=O 1888834208 UHNWODQUQUAIEP-RKDXNWHRSA-N 257.253 -0.601 30 40 CBEB COC(=O)[C@H]1C[C@@H](C(=O)OC)CN(OC(C)=O)C1 675082821 UILUGKFPWSKVKS-DTORHVGOSA-N 259.258 -0.251 30 40 CBEB O=C(NC1=CC(=O)[C@@H]2O[C@@H]2C1=O)c1ccccc1O 95933278 DJSICXICJKSEMB-NWDGAFQWSA-N 259.217 -0.075 30 40 CBEB CN([C@H]1CCN(c2nccc(C#N)n2)C1)S(C)(=O)=O 1888844499 AJUSCIDGQJYIIR-JTQLQIEISA-N 281.341 -0.182 30 40 CBEB CS(=O)(=O)NC1CCN(CC(=O)NCCC#N)CC1 40477952 AQIXVBMKUKLMNS-UHFFFAOYSA-N 288.373 -0.970 30 40 CBEB N#Cc1ccc(S(=O)(=O)NC[C@@]2(O)CCOC2)cc1 178988539 WXWIUJWQKRQDKX-LBPRGKRZSA-N 282.321 -0.012 30 40 CBEB CN(/N=C/C=N/N(C)C1=NCCCN1)C1=NCCCN1 1643170 VJENDAJDWPDEKL-BEQMOXJMSA-N 278.364 -0.480 30 40 CBEB COC(=O)c1ccc(/C=N/n2nnnc2N)cc1OC 2779458 RGROBYSVEJEEIT-AWNIVKPZSA-N 276.256 -0.067 30 40 CBEB C=CCN1C(=O)N=C(O)/C(=C\NN2CCOCC2)C1=O 34237959 QWOBSMUZRGBNAJ-CMDGGOBGSA-N 280.284 -0.188 30 40 CBEB CN1CCO[C@H](C(=O)NCC2CCN(CC#N)CC2)C1 85541979 QUTKLEJGMVCDLN-ZDUSSCGKSA-N 280.372 -0.331 30 40 CBEB NC(=O)C(=NNc1cccc([N+](=O)[O-])c1)C(N)=O 4477562 CRNVERXCDPEVLN-UHFFFAOYSA-N 251.202 -0.667 30 40 CBEB C=C1[C@@H](CO)[C@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21 42689357 QDGZDCVAUDNJFG-GJMOJQLCSA-N 277.284 -0.828 30 40 CBEB in-vitro Nn1cnnc1N/N=C\c1ccc(O)c([N+](=O)[O-])c1 408892097 BBPLQIQQBCPXHL-WCIBSUBMSA-N 263.217 0.052 30 40 CBEB C=CCNC(=O)NC(=O)CSc1n[nH]c(N)n1 6503315 LDANNLAMASIIGL-UHFFFAOYSA-N 256.291 -0.509 30 40 CBEB C=CCNC(=O)Cn1cnc2c(nnn2CC)c1=O 13531536 ZODVGYMZBNTMDV-UHFFFAOYSA-N 262.273 -0.690 30 40 CBEB CC(C)[C@](C)(N)CNc1c(C#N)c(=O)n(C)c(=O)n1C 75612221 DTGBCEOUWVIJMV-CYBMUJFWSA-N 279.344 -0.259 30 40 CBEB NC1=C(C(=O)CC2CC(=O)NC(=O)C2)C(=O)CCC1 100091704 HRVPEQOGGQQYOO-UHFFFAOYSA-N 264.281 -0.036 30 40 CBEB N#Cc1cc([N+](=O)[O-])ccc1N1C[C@H](O)C[C@H]1C(N)=O 13132110 VVFWISDVTUBABS-KOLCDFICSA-N 276.252 -0.109 30 40 CBEB O=C1NC(=O)C(O)(C2=C(O)c3ccccc3C2=O)C(=O)N1 59488892 VXOWZABSXVVRQU-UHFFFAOYSA-N 288.215 -0.751 30 40 CBEB N=C(N)N/C(N)=N\c1ccc(S(=O)(=O)O)cc1 6023297 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N#Cc1cccc(CNC(=O)C[C@H]2NC(=O)NC2=O)c1 40521130 LSIPFVXKPQLIFD-SNVBAGLBSA-N 272.264 -0.227 30 40 CBEB O=C(On1c(=O)[nH]c2nc[nH]c2c1=O)c1cccnc1 103849506 UCAWVKGHPWFFCW-UHFFFAOYSA-N 273.208 -0.923 30 40 CBEB C[C@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC(C)(C)O1 71831036 SBAXDWWNTGAUHZ-VIFPVBQESA-N 292.339 -0.041 30 40 CBEB C=CCN1CC2(CCN(S(C)(=O)=O)CC2)OCC1=O 96062152 QPVQEDYMFMUQIM-UHFFFAOYSA-N 288.369 -0.175 30 40 CBEB Cc1nnc(N/N=C/c2ccc3c(c2)OCO3)n1N 408720515 SMZZQDKLKNWHLK-WLRTZDKTSA-N 260.257 0.475 30 40 CBEB N#Cc1c(NCCN2CCOCC2)nc(O)[nH]c1=O 46089215 GKWOJTVGWWVSBQ-UHFFFAOYSA-N 265.273 -0.909 30 40 CBEB Cc1cnn(CCNc2c(C#N)c(=O)n(C)c(=O)n2C)c1 69870624 VFYMZKWPNDMHMO-UHFFFAOYSA-N 288.311 -0.427 30 40 CBEB CC1=CC(=O)/C(=C/N2C(=O)CNC2=S)C(=O)O1 5757605 RYGVFJQMSITXMC-XQRVVYSFSA-N 252.251 -0.383 30 40 CBEB C(=N\Nc1nnn[nH]1)\c1ccc(/C=N/Nc2nnn[nH]2)cc1 30761528 GBOVPZMAZCSYKZ-JTAXDKCCSA-N 298.274 -0.395 30 40 CBEB C[C@@H](C(=O)N(C)CCC#N)N1CCN(C[C@@H](C)O)CC1 71877438 GIVGVCVDLNKCCV-OLZOCXBDSA-N 282.388 -0.255 30 40 CBEB C#CCN1CCN(C(=O)N[C@@H](C)[C@H]2CN(C)CCO2)CC1 89908152 ZUJAXRFXIHAUTP-UONOGXRCSA-N 294.399 -0.334 30 40 CBEB C=CCn1c(=O)n(CC#CC)c(=O)n(CC=C)c1=O 97599416 WOIMIFDEEXAVSW-UHFFFAOYSA-N 261.281 -0.433 30 40 CBEB Cc1ccc(S(=O)(=O)N/N=C/[C@@H](O)CO)cc1 6487397 UBEVJXZZGOGRPF-VKRGWIQLSA-N 258.299 -0.388 30 40 CBEB COC(=O)C[C@H]1SC(=O)N/C1=N/NC(N)=S 15277454 SHYPPJOUOXNLEU-GSVOUGTGSA-N 262.316 -0.479 30 40 CBEB CCOC(=O)C(F)(COS(C)(=O)=O)C(=O)OCC 2518341 SJYCJRSIIKCEJY-UHFFFAOYSA-N 286.277 -0.203 30 40 CBEB N#C[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](O)[C@@H]1O 5432098 XICUZQUKIDTBLT-YFKTTZPYSA-N 263.249 -0.144 30 40 CBEB C=C(C)CN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C 11693094 AJSOVSHTKAVSRT-UHFFFAOYSA-N 275.312 -0.170 30 40 CBEB biogenic C[C@@H](Cn1cccn1)Nc1c(C#N)c(=O)n(C)c(=O)n1C 42106301 VHMXVOAZDMGXFK-VIFPVBQESA-N 288.311 -0.347 30 40 CBEB Cn1c(NC[C@H]2CCOC2)c(C#N)c(=O)n(C)c1=O 42107257 LOKZMAJFLMVWQM-MRVPVSSYSA-N 264.285 -0.596 30 40 CBEB CC(=O)N1CCN([C@@H]2CN(CC#N)C[C@@H]2C)CC1 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CBEB C#CCNC(=O)CCNC1=NS(=O)(=O)c2ccccc21 12601653 JIOBXXYBYLOONK-UHFFFAOYSA-N 291.332 -0.135 30 40 CBEB N#CCCn1ncc2c(N3CCNC(=O)C3)ncnc21 65519890 GHOGNYWREMKDPB-UHFFFAOYSA-N 271.284 -0.324 30 40 CBEB CS(=O)(=O)OC[C@H]1COC[C@@H]1COS(C)(=O)=O 104189441 BQOAYRZDLPGIJY-HTQZYQBOSA-N 288.343 -0.799 30 40 CBEB Cn1c(=O)c2c(nc(SCC#N)n2CC#N)n(C)c1=O 6447496 UIHGDEBEJBJJOB-UHFFFAOYSA-N 290.308 -0.427 30 40 CBEB O=C1C2=C/C(=C\NC[C@H](O)CO)C(=O)N2c2ccccc21 18030688 CHTZWWODWQSTJT-ZKXNXJMVSA-N 286.287 -0.060 30 40 CBEB O=[N+]([O-])c1ccc(N/N=C/[C@@H](O)[C@@H](O)[C@H](O)CO)cc1 3864917 VQKPBVUHXKSLDK-GUARNJBZSA-N 285.256 -0.933 30 40 CBEB CCOC(=O)C1=C(Cn2cnc(C#N)n2)NC(=O)NC1 14144002 DBJFQLSHRVHTDD-UHFFFAOYSA-N 276.256 -0.720 30 40 CBEB COc1cc(/C=N\n2nnnc2N)ccc1OCCO 33785329 YTJZEIDZECNWOG-QPEQYQDCSA-N 278.272 -0.483 30 40 CBEB C#CCNC(=O)c1ccccc1NCC(=O)NC(=O)NC 58172231 FMWHUDBIAYPAKJ-UHFFFAOYSA-N 288.307 -0.083 30 40 CBEB CC/N=C1/S[C@@H](CC(=O)NC(N)=O)C(=O)N1CC 100635686 YMRGFUPHZQHMLB-RJQXTMFTSA-N 272.330 -0.089 30 40 CBEB CC(=O)NCC(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225801579 RYCADQQFYNKCDK-SNVBAGLBSA-N 289.295 -0.536 30 40 CBEB N#Cc1ncn(CCn2nc3ccccn3c2=O)n1 31848213 LPSDNELOUJHZED-UHFFFAOYSA-N 255.241 -0.341 30 40 CBEB CNC(=O)CN1CCc2c(CNC(=O)CC#N)n[nH]c2C1 96084131 PTQVYZAOZHSUPU-UHFFFAOYSA-N 290.327 -0.956 30 40 CBEB Cn1cc(S(=O)(=O)N2CCOC[C@@H]2C#N)cc1C(N)=O 408148081 KUQFBRGFEIAWDD-QMMMGPOBSA-N 298.324 -0.963 30 40 CBEB CN(C(=O)OCCC#N)C1=NS(=O)(=O)N(C)C(=O)O1 255187965 HYPWCMUWFOFBML-UHFFFAOYSA-N 290.257 -0.349 30 40 CBEB CCC[C@@](C)(NC/C(N)=N\OC(=O)COC)C(=O)OC 95945355 ZUHIAYJLAZANHA-GFCCVEGCSA-N 289.332 -0.230 30 40 CBEB C[n+]1ccc(C(=O)NCC[N+](C)(C)C)cc1/C=N/O 1895559 XUAYSZSGAXLHNT-UHFFFAOYSA-P 266.345 -0.245 30 40 CBEB O=C(CCn1[nH]c(=O)c(Cl)c(Cl)c1=O)NO 5496912 SYJBUAIWHGLQLM-UHFFFAOYSA-N 268.056 -0.261 30 40 CBEB CC(C)[C@](C)(C#N)NC(=O)CNC[C@H]1CN(C)CCO1 69569173 FWOLAXMOMBFDLL-JSGCOSHPSA-N 282.388 -0.039 30 40 CBEB CN1CC(=O)OB(c2cccc(F)c2C=O)OC(=O)C1 504735014 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MYHIASDRWCYSOA-FDIPNJJESA-N 268.269 -0.654 30 40 CBEB O=C(O)c1ccc(/C=N\N(CCO)C2=NCCN2)cc1 6006956 VQTOORIKHCNTFJ-SXGWCWSVSA-N 276.296 -0.028 30 40 CBEB N#Cc1nn(CC(=O)[n+]2ccccc2)c(N)c1C#N 491439 ADWABAOHRSWBFQ-UHFFFAOYSA-N 253.245 -0.163 30 40 CBEB NC1=NC(=O)NC(=O)/C1=N/Nc1ccc2c(c1)COC2=O 16976917 WNJJSWRWSQGDCE-CAOOACKPSA-N 287.235 -0.268 30 40 CBEB C[N+]12CC(=O)O[B-]1(/C=C/Br)OC(=O)C2 205741937 AYYUZOQBVAPABR-NSCUHMNNSA-N 261.868 -0.067 30 40 CBEB in-vitro CN1CC(=O)OB(c2ccc(Cl)cn2)OC(=O)C1 382604901 QILHTCOKGNEYCF-UHFFFAOYSA-N 268.465 -0.538 30 40 CBEB C#C[C@](C)(CC)OC[C@@H](O)CN1CCN(CCO)CC1 22918199 VHMJFQVMQZCSNY-LSDHHAIUSA-N 284.400 -0.224 30 40 CBEB CONC(=O)CN(C)S(=O)(=O)c1ccccc1C#N 32753452 SCODNXXPXQUDLU-UHFFFAOYSA-N 283.309 -0.144 30 40 CBEB O=S(=O)(NCC#CCN1CCOCC1)C1CC1 75164952 PZYGZJCWCBTMLF-UHFFFAOYSA-N 258.343 -0.596 30 40 CBEB CCOC(=O)c1cnn(CCOS(C)(=O)=O)c1N 34462519 KVFYIXVOVHSFAF-UHFFFAOYSA-N 277.302 -0.382 30 40 CBEB in-vitro CCNc1nc(N(C#N)CC#N)nc(N2CCOCC2)n1 5016876 KWQZFXMCHXMLTP-UHFFFAOYSA-N 288.315 -0.049 30 40 CBEB COC(=O)CO/N=C(/C(=O)O)c1csc(N)n1 21989247 AGFYEFQBXHONNW-IZZDOVSWSA-N 259.243 -0.296 30 40 CBEB Cc1cc(=O)n2nc(-n3cnc(C#N)n3)sc2n1 40083056 UBYWQNHZHSIHFV-UHFFFAOYSA-N 259.254 -0.088 30 40 CBEB CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@]2(CO)[C@H](O)C1=O 257473101 LINOMUASTDIRTM-NFCYWOIDSA-N 296.319 -0.838 30 40 CBEB endogenous,in-man CCOC(=O)C[n+]1cccc(S(=O)(=O)NC)c1 5493330 SBHFTVFUALRVDA-UHFFFAOYSA-N 259.307 -0.555 30 40 CBEB CCOC(=O)c1nc[nH]c1N/N=C1/C(=O)N(C)N=C1N 101389846 NTZBEJVYLLEHLY-LHHJGKSTSA-N 279.260 -0.902 30 40 CBEB N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O)cc1 4206501 PDGJPCHJZAPZQH-UHFFFAOYSA-N 297.292 -0.963 30 40 CBEB O=C1N=C(O)/C(=N/Nc2nc[nH]c2[N+](=O)[O-])C(=O)N1 8694195 MSSVBMJKIRBFNO-UHFFFAOYSA-N 267.161 -0.708 30 40 CBEB O=C1O[C@@H](Cc2ccccn2)C(=O)C1=C1NCCCN1 101000144 ZUFQHHCJQGKRMS-JTQLQIEISA-N 273.292 -0.087 30 40 CBEB C=C1C(=[N+]2C=Nc3c(O)nc(N)nc32)C[C-](O)[C@@H]1CO 1560403810 JALXFESTODGYCM-ZCFIWIBFSA-N 275.268 -0.004 30 40 CBEB COC(=O)c1ccccc1NN=C1C(=O)NNC1=O 4675688 OCOZCUNVNALEEU-UHFFFAOYSA-N 262.225 -0.598 30 40 CBEB C#CCN1CCC(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1 49376224 CZCRMZTWHFLRGM-LBPRGKRZSA-N 284.381 -0.365 30 40 CBEB N#Cc1nn(-c2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O 5531385 DYPHOEWJCYXACX-UHFFFAOYSA-N 259.181 -0.299 30 40 CBEB O=c1ccn([C@@H]2O[C@H](CO)[C@@H](S)[C@H]2S)c(=O)[nH]1 44020137 JEDWTZSNVOKYLT-XVFCMESISA-N 276.339 -0.977 30 40 CBEB in-vitro N[C@@H](CCCCN1[C@H](C=O)CC[C@@H]1CO)C(=O)O 263619587 ZKXCGDKQGVGXIB-AXFHLTTASA-N 258.318 -0.407 30 40 CBEB Cc1nonc1/C(=N/O)[N+]12CN3CN(CN(C3)C1)C2 19328051 FHENVIHORYGBEK-KHPPLWFESA-O 266.285 -0.978 30 40 CBEB CNC(=O)CCNC(=O)CN(C)c1ccc(C#N)cn1 58407475 AXUHEWZZYARCBF-UHFFFAOYSA-N 275.312 -0.358 30 40 CBEB C#CCN1CCN(CC(=O)N(CC)CCC#N)CC1 89946138 VMQRCUMHTTVUCV-UHFFFAOYSA-N 262.357 -0.001 30 40 CBEB O=C1NC(=O)C(=NNc2cccc(F)c2)C(=O)N1 109790956 VVGHVZQYLSITJD-UHFFFAOYSA-N 250.189 -0.040 30 40 CBEB O=C(/C=N/O)NCCCNC(=O)c1ccccn1 7871656 LTLDDFAATRYZQA-OVCLIPMQSA-N 250.258 -0.222 30 40 CBEB C=CCNC(=O)[C@H](C)N1CCO[C@H](CN(C)C)C1 69847489 KGFNWSPJZDMYSH-NWDGAFQWSA-N 255.362 -0.061 30 40 CBEB N#CCCN1CCN(c2c(NCCCO)c(=O)c2=O)CC1 101690222 LPBZLGRZMXQKFE-UHFFFAOYSA-N 292.339 -0.887 30 40 CBEB N#CCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O 31681794 CEKUHNHBKQEZLL-UHFFFAOYSA-N 293.304 -0.139 30 40 CBEB CN1CC[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1=O 45579437 KUZFCLHXSYSBLB-SSDOTTSWSA-N 272.268 -0.040 30 40 CBEB C#CCNC(=O)CNC(=O)NCCCCn1ccnc1 51745917 DBJFRZGIRRBIIV-UHFFFAOYSA-N 277.328 -0.288 30 40 CBEB CS(=O)(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225804235 AUNUHGDRBWZFOY-MRVPVSSYSA-N 268.298 -0.239 30 40 CBEB NC(=O)c1ccc[n+](CC(=O)NCc2ccco2)c1 3252312 KGJHNIWLNPUMHD-UHFFFAOYSA-O 260.273 -0.018 30 40 CBEB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3[C@@H]4[C@@H]3[C@@H]3[C@]5(CC=CC(=O)[C@@]135)[C@@H]42 104287735 NMIHJTHHKYVKCA-AUJXXEPISA-N 283.287 -0.535 30 40 CBEB C#CCNC(=O)CN1CCN(C[C@@H]2CCCO2)CC1 32768475 ZJWNTHQEKHIWPB-ZDUSSCGKSA-N 265.357 -0.468 30 40 CBEB C=CCNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)OC 50049582 QSDZGPRZHXHVLI-SECBINFHSA-N 269.301 -0.364 30 40 CBEB N#Cc1ccc(N2CCN(S(=O)(=O)C3CC3)CC2)nn1 528116224 FVGFLGRZGDVUAT-UHFFFAOYSA-N 293.352 -0.038 30 40 CBEB C#CCNC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1 40493764 VTNBCWYEEADZAC-GFCCVEGCSA-N 270.292 -0.144 30 40 CBEB CC(=O)O[C@@H]1CO[C@H](C#N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 15222152 YJBGGXBOXBPJPU-DDHJBXDOSA-N 285.252 -0.296 30 40 CBEB CN(C)C(=O)N1CCN(CC(=O)NCCC#N)CC1 29925948 SVLCHMUUDOMOHY-UHFFFAOYSA-N 267.333 -0.685 30 40 CBEB CN(C)C(N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)=[N+](C)C 100012485 PDSPLAMMQHDOAN-NAKRPEOUSA-N 262.333 -0.017 30 40 CBEB CCCCNC[C@@H](O)[C@@H](O)COS(C)(=O)=O 5973560 OMDVOMQOHFAJNU-BDAKNGLRSA-N 255.336 -0.926 30 40 CBEB C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)CCOC)C2 96229587 DVFZZCQGHIMEAB-OAHLLOKOSA-N 295.383 -0.046 30 40 CBEB COC(=O)CSc1nc2[nH]cc(C#N)c(=N)n2n1 105893082 LHZUHTALIRCNKV-UHFFFAOYSA-N 264.270 -0.326 30 40 CBEB N#Cc1ccccc1N[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O 4773657 GNPRDJXMTCPPGY-KKOKHZNYSA-N 250.254 -0.591 30 40 CBEB O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CS)O2)cc1F 4775618 PFPJGSFIFKFILK-ACZMJKKPSA-N 262.262 -0.746 30 40 CBEB NC1=C(Br)C(=O)c2[nH]c(=O)[nH]c(=O)c2C1=O 1608433 BUHVXQXAWWJLQQ-UHFFFAOYSA-N 286.041 -0.993 30 40 CBEB O=C1C=Cc2n/c(=C3/N[C@@H](C(=O)O)CS3)sc2=C1 20230681 IWJYWBVPCGUPLO-KOUNZKNHSA-N 280.330 -0.625 30 40 CBEB C/N=C(\NC)NC[C@@H]([C@H]1CCOC1)N1CCOCC1 69870478 DULGUQAFMJSEKH-RYUDHWBXSA-N 270.377 -0.482 30 40 CBEB CC(C)=C1NC(C[C@H](O)C[C@H](C)O)=C(C(N)=O)C1=O 1772591922 UYGIOSFUDNUKPN-JGVFFNPUSA-N 268.313 -0.286 30 40 CBEB N#C[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](O)[C@@H]1O 5432102 XICUZQUKIDTBLT-NNYUYHANSA-N 263.249 -0.144 30 40 CBEB N=C1NN=C(N)/C1=N\Nc1ccc(O)c(C(=O)O)c1 25174727 YICHKWPOYUKGQC-UHFFFAOYSA-N 262.229 -0.289 30 40 CBEB N#Cc1ccc(N2CCCN(CC(N)=O)CC2)nc1 59577379 FXIFKAAKXYPAKN-UHFFFAOYSA-N 259.313 -0.049 30 40 CBEB CC(=O)O/N=C(\c1nonc1N)N1CCOCC1 264031 OSYJIRXXCYTTEF-UKTHLTGXSA-N 255.234 -0.791 30 40 CBEB C[C@](O)(C#Cc1ccccc1)CN[C@@H](CC(N)=O)C(=O)O 3168743 BGHWBCYCCADLAT-WFASDCNBSA-N 290.319 -0.293 30 40 CBEB C=C1[C@H](C(=O)N2CCOCC2)[C@H]1C(=O)N1CCOCC1 3214912 QGHLVKNBMWGJQS-RYUDHWBXSA-N 280.324 -0.494 30 40 CBEB N#Cc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 116110716 UMGORSCXGJUEMK-JTQLQIEISA-N 283.243 -0.041 30 40 CBEB CNC(=S)N/N=C(/C)C(C)=NNC(=S)NN 1776011309 CGTLSIBVVAHATQ-SRYDYFDBSA-N 261.380 -0.830 30 40 CBEB N#Cc1cccc(CNC(=O)N2CCO[C@H](C(N)=O)C2)c1 51684096 XPLQEXDQEJEMBN-LBPRGKRZSA-N 288.307 -0.046 30 40 CBEB N#CCNC(=O)CN1CCO[C@@H](CNc2cccnn2)C1 76049900 ZFCVFMASPMIIBO-NSHDSACASA-N 290.327 -0.771 30 40 CBEB N/C(=N\O)c1nonc1NCn1nnc2ccccc21 4524396 ITGVBRYGLHQTPE-UHFFFAOYSA-N 274.244 -0.022 30 40 CBEB CN(/N=C\[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1 5086100 FBFPTJXZZBNPPZ-MOBVEDTQSA-N 254.286 -0.816 30 40 CBEB C=CCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 15261413 FUTHBNRZCFKVQZ-SFYZADRCSA-N 290.341 -0.333 30 40 CBEB endogenous,in-man O=S1(=O)C[C@@H](O)[C@H](OS(=O)(=O)c2ccccc2)C1 4891257 XTTGVQCQBGRQSH-NXEZZACHSA-N 292.334 -0.450 30 40 CBEB C=C1[C@H](CO)[C@@H](O)C[C@H]1n1cnc2c(=O)[nH]c(N)nc21 5157450 QDGZDCVAUDNJFG-RNJXMRFFSA-N 277.284 -0.828 30 40 CBEB in-vitro COC(=O)C/C=N\NC1=NC(=O)/C(=C/C(=O)O)S1 15952630 CWZOQHRJEBPZED-JXQVMNEHSA-N 271.254 -0.277 30 40 CBEB CS(=O)(=O)O[C@@H]1CCC[C@H]1OS(C)(=O)=O 100514240 WVRRPBDXMPHTRG-RNFRBKRXSA-N 258.317 -0.140 30 40 CBEB CS(=O)(=O)O[C@@H]1CSC[C@H]1OS(C)(=O)=O 1560734 JSNYADYCZPEMMY-PHDIDXHHSA-N 276.357 -0.577 30 40 CBEB CN(Cc1cccnc1)c1c(C#N)c(=O)n(C)c(=O)n1C 12563104 IJNKSVZQZKWYAD-UHFFFAOYSA-N 285.307 -0.013 30 40 CBEB CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1C#N 253494666 YJBGGXBOXBPJPU-WYUUTHIRSA-N 285.252 -0.296 30 40 CBEB CN1CCC(Nc2c(C#N)c(=O)n(C)c(=O)n2C)CC1 54368373 AKQFVKPABFKZDD-UHFFFAOYSA-N 277.328 -0.538 30 40 CBEB CCCCC[C@]1(/C=N\NC(N)=S)NC(=O)NC1=O 17284527 FNVCJUGBYVLBJQ-GWHHBTOMSA-N 271.346 -0.036 30 40 CBEB NNc1ccc(C(=O)ON2C(=O)CCC2=O)cn1 12619 XGKCDJAWQUZXSJ-UHFFFAOYSA-N 250.214 -0.412 30 40 CBEB CCc1cc(=O)[nH]c(Cn2c(N)nc(C#N)c2C#N)n1 95418409 WHZUZSADSSRVJG-UHFFFAOYSA-N 269.268 -0.097 30 40 CBEB N/C(=N\O)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12374559 ODFQAPHPLUSKJM-UHFFFAOYSA-N 258.259 -0.981 30 40 CBEB O=C(/C=N/O)NCCCNC(=O)c1cccnc1 7871654 OXRJJAGGANEJKB-OVCLIPMQSA-N 250.258 -0.222 30 40 CBEB CN(C)S(=O)(=O)N1CCN(C[C@H](C#N)CCC#N)CC1 28921526 JLGPVEKXKLQQDK-LBPRGKRZSA-N 299.400 -0.146 30 40 CBEB NC(=S)N/N=C1\C(=O)Nc2c(C(=O)O)cccc21 5149392 RPBQRBWNYKZUGI-UHFFFAOYSA-N 264.266 -0.126 30 40 CBEB O=C[C@H](O)[C@@H](O)[C@H]1O[C@H](c2ccccc2)OC[C@H]1O 32134179 XTVRQMKOKFFGDZ-CKIKVBCHSA-N 268.265 -0.618 30 40 CBEB C=C(C)CN1CCN(C(=O)C(=O)NC2CC2)CC1 48006228 FDDODSAXKRDLCR-UHFFFAOYSA-N 251.330 -0.015 30 40 CBEB COCCN1C[C@@H](C(=O)[C@H](C#N)C(=O)NC(C)C)CC1=O 100828035 JDQSBJCASIIVLX-QWRGUYRKSA-N 295.339 -0.285 30 40 CBEB C#CCC(CC#C[C@H](O)C#C)(C(=O)OC)C(=O)OC 1857794257 ONDFMYIKIPNONX-LLVKDONJSA-N 262.261 -0.270 30 40 CBEB N#Cc1cn[nH]c1NC(=O)C(=O)NC[C@@H]1CCCO1 12323721 NJRJGONJIQYVRB-QMMMGPOBSA-N 263.257 -0.485 30 40 CBEB CC(C)=C1NC(C[C@H](O)C[C@@H](C)O)=C(C(N)=O)C1=O 1772591921 UYGIOSFUDNUKPN-HTQZYQBOSA-N 268.313 -0.286 30 40 CBEB CO[C@]1(C)O[C@](N)(OC)[C@]2(C#N)C(C#N)(C#N)[C@]12C(C)=O 53224619 YUMLMQIZNPGHNN-FOUMNBMASA-N 290.279 -0.229 30 40 CBEB NC(=S)N/N=C1\C(=O)N(CCCO)c2ccccc21 104242862 DHDNHTJEMFTIAV-UVTDQMKNSA-N 278.337 -0.047 30 40 CBEB COc1cc(/C=N/n2[nH]nnc2=N)c([N+](=O)[O-])cc1O 408729293 DGPUWIVHJBYNKJ-NYYWCZLTSA-N 279.216 -0.410 30 40 CBEB O=C(CN1C(=O)C2(OCCO2)c2ccccc21)NO 3985304 NWVVXVALUSQYLV-UHFFFAOYSA-N 264.237 -0.262 30 40 CBEB biogenic N#CCCN1C(=S)N(CCC#N)[C@H]2CS(=O)(=O)C[C@@H]21 5010649 WTAMTWDPQPVWJH-UWVGGRQHSA-N 298.393 -0.118 30 40 CBEB O=S1(=O)C[C@@H](O)[C@@H](OS(=O)(=O)c2ccccc2)C1 4891258 XTTGVQCQBGRQSH-ZJUUUORDSA-N 292.334 -0.450 30 40 CBEB C#CCN1CCN(Cn2nnc3ccccc3c2=O)CC1 40497210 UZUACFBWFJGVDH-UHFFFAOYSA-N 283.335 0.000 30 40 CBEB C[C@@](O)(C#Cc1ccccc1)CN[C@@H](CC(N)=O)C(=O)O 3168744 BGHWBCYCCADLAT-SWLSCSKDSA-N 290.319 -0.293 30 40 CBEB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]3[C@@H]3[C@]5(CC=CC(=O)[C@@]135)[C@@H]42 104287726 NMIHJTHHKYVKCA-FPIBXTOMSA-N 283.287 -0.535 30 40 CBEB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)ONCC(N)=O 3156672 CINCAHQSDZCOCN-QMMMGPOBSA-N 287.316 -0.081 30 40 CBEB CCOC(=O)C/C(C)=N/Nc1n[nH]c(=O)[nH]c1=O 5264138 TWGOOGNGHCHZEI-VZUCSPMQSA-N 255.234 -0.801 30 40 CBEB COc1nc([C@@H](O)[C@H]2OC(C)(C)OC[C@H]2O)[nH]c1C#N 5386029 CKMNGRYCCSKASJ-VGMNWLOBSA-N 283.284 -0.164 30 40 CBEB C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/Nc1ccccc1[N+](=O)[O-] 33958463 WBEGFALJHNFNFY-RQHHJLDUSA-N 299.283 -0.544 30 40 CBEB O=C1O[C@H](Cc2ccncc2)C(=O)C1=C1NCCCN1 101000153 ATTIGQXGAKKMBL-SNVBAGLBSA-N 273.292 -0.087 30 40 CBEB CCOC(=O)NC(=O)c1cn(CCS)c(=O)[nH]c1=O 481116 LHZRGTAOXDFVLE-UHFFFAOYSA-N 287.297 -0.647 30 40 CBEB N#CCN(/N=N/c1nonc1N)c1nonc1N 16136216 WSOBSOUCNDLMAQ-XNTDXEJSSA-N 250.182 -0.354 30 40 CBEB C[C@@H](O)CN1CCN(CC(=O)N(C)CCC#N)C[C@H]1C 71864335 YDSRRHZQXVCLPA-CHWSQXEVSA-N 282.388 -0.255 30 40 CBEB 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C#CCNC(=O)CN1C(=O)c2ccccc2CS1(=O)=O 89261787 WOMWXUOERWAMIA-UHFFFAOYSA-N 292.316 -0.278 30 40 CBEB C/C(C[C@@]1(O)/C(=N/O)CCc2c1no[n+]2[O-])=N\O 4596615 DCNHCIKKNDMGCZ-QKUGJZLMSA-N 256.218 -0.488 30 40 CBEB C#CCNC(=O)CN1CCN(CC(F)(F)F)CC1 58458487 NFYHTNOKHBCCGO-UHFFFAOYSA-N 263.263 -0.084 30 40 CBEB O=C1CN(/N=C/c2cc(O)c([N+](=O)[O-])o2)C(=O)N1 100492888 FVAPZVJUBYDZAT-XNWCZRBMSA-N 254.158 -0.221 30 40 CBEB in-vitro CCCCC[C@@]1(/C=N\NC(N)=S)NC(=O)NC1=O 17284523 FNVCJUGBYVLBJQ-OGGBREFQSA-N 271.346 -0.036 30 40 CBEB C=CCOC1=N[C@H]2[C@@H](C(=O)N(C)C(=O)N2C)N1C 2996273 GGCGDYYYQBUCPU-JGVFFNPUSA-N 252.274 -0.291 30 40 CBEB CCN1CCC[C@H]1CNC(=O)C(=O)Nc1[nH]ncc1C#N 12324051 SIMGDGXWRJLZDS-JTQLQIEISA-N 290.327 -0.180 30 40 CBEB N=C(N)N/N=C/c1ccc(O)c(S(=O)(=O)O)c1 1693803 CKOGLZKGIZZUIK-NYYWCZLTSA-N 258.259 -0.544 30 40 CBEB N#Cc1cc([N+](=O)[O-])ccc1N1C[C@@H](O)C[C@@H]1C(N)=O 5699326 VVFWISDVTUBABS-GXSJLCMTSA-N 276.252 -0.109 30 40 CBEB Cn1cc(I)c(=O)n(CC#N)c1=O 95977948 MDYIJQPDCKRJMG-UHFFFAOYSA-N 291.048 -0.325 30 40 CBEB C=CCN1C(=O)/C(=C/NN2CCOCC2)C(O)=NC1=S 1252175 AGNHSVIMDAJRQO-CMDGGOBGSA-N 296.352 -0.023 30 40 CBEB CC(C)(C#N)OC[C@@H](O)CN1CCN(CCO)CC1 27534027 QTCWGPZOMACYKV-LBPRGKRZSA-N 271.361 -0.724 30 40 CBEB OC[C@@H]1O[C@H](O)[C@H](/N=C/C=C\c2ccccc2)[C@H](O)[C@@H]1O 104393189 DHRBFUDQGAVWFB-GPXAZCRGSA-N 293.319 -0.430 30 40 CBEB C=CCO[C@@H]1C[C@@H]2CN(C(=O)c3ncn(C)n3)CCN2C1 1565549869 HLQFAKUIQBPZRI-VXGBXAGGSA-N 291.355 -0.084 30 40 CBEB Cn1cc[n+](C2=C(O)C(=O)N(c3ncccn3)C2=O)c1 26330913 UOFVAHQUZCXNOL-UHFFFAOYSA-O 272.244 -0.597 30 40 CBEB C=CCO[C@H]1C[C@@H]2CN(C(=O)c3ncn(C)n3)CCN2C1 1565549866 HLQFAKUIQBPZRI-NEPJUHHUSA-N 291.355 -0.084 30 40 CBEB O=C1OCC(CO)(CO)N/C1=N/Nc1ccccc1Cl 3218813 BYWVFEWYYYHRPI-UHFFFAOYSA-N 299.714 -0.065 30 40 CBEB CO[C@H]1O[C@H](COS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@@H]12 5086053 HLGGORGEFXZRPJ-XAVMHZPKSA-N 282.314 -0.146 30 40 CBEB C=CCN(CC=C)c1c(N)c(=O)n(C)c(=O)n1C 337859 VEUOCHOHCDVFRM-UHFFFAOYSA-N 250.302 -0.155 30 40 CBEB CCCCNC[C@@H](O)[C@H](O)COS(C)(=O)=O 1639729 OMDVOMQOHFAJNU-RKDXNWHRSA-N 255.336 -0.926 30 40 CBEB O=C[C@H](O)[C@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O 140799959 XTVRQMKOKFFGDZ-OFTGVCEQSA-N 268.265 -0.618 30 40 CBEB Cc1cc(C)nc(/N=C(\N)N2CCN(C=O)CC2)n1 6281448 HHTGXXWQBBWXPJ-UHFFFAOYSA-N 262.317 -0.186 30 40 CBEB C=C1[C@@H](C(=O)N2CCOCC2)[C@H]1C(=O)N1CCOCC1 18024750 QGHLVKNBMWGJQS-TXEJJXNPSA-N 280.324 -0.494 30 40 CBEB O=C[C@H](O)[C@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O 140799774 XTVRQMKOKFFGDZ-OBPIAQAESA-N 268.265 -0.618 30 40 CBEB C=CCNC(=O)[C@@H](C)N1CCN(CC(=O)NCC)CC1 95948464 FRECWYOIRANSCK-GFCCVEGCSA-N 282.388 -0.569 30 40 CBEB C=C(C(=O)OC)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H](O)CCC(=O)[C@H]2[C@H]1O 35271719 FLZGWKBABNBFOA-RQWGMIHLSA-N 298.335 -0.196 30 40 CBEB biogenic,in-vitro N#Cc1cccc(CNC(=O)N2CCO[C@@H](C(N)=O)C2)c1 51684097 XPLQEXDQEJEMBN-GFCCVEGCSA-N 288.307 -0.046 30 40 CBEB N#Cc1cccnc1NCCNC(=O)c1c[nH]nn1 49002881 LEXGRTSKVWHWCW-UHFFFAOYSA-N 257.257 -0.087 30 40 CBEB C[C@@H]1CN(C)CCN1CCC(=O)N(CC#N)CC#N 89939214 GNMQBFQMROHXBT-GFCCVEGCSA-N 263.345 -0.112 30 40 CBEB N#Cc1ccc(NCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc1 48563602 OCHFNZDDIMQLND-SNVBAGLBSA-N 294.336 -0.332 30 40 CBEB C=C(C)[C@H]1[C@@H]2OC(=O)[C@H]1[C@@]1(O)C[C@H]3O[C@@]34C(=O)O[C@@H]2[C@@]14C 222341245 PIMZUZSSNYHVCU-VIEFISENSA-N 292.287 -0.062 30 40 CBEB biogenic,in-vitro OC[C@@H]1O[C@H](O)[C@H](/N=C\C=C\c2ccccc2)[C@H](O)[C@@H]1O 4803767 DHRBFUDQGAVWFB-CPUBELITSA-N 293.319 -0.430 30 40 CBEB C=CCO[C@H]1C[C@H]2CN(C(=O)c3ncn(C)n3)CCN2C1 1565549868 HLQFAKUIQBPZRI-RYUDHWBXSA-N 291.355 -0.084 30 40 CBEB CO[C@H]1O[C@H](COS(C)(=O)=O)[C@H]2OC(C)(C)O[C@@H]12 5086052 HLGGORGEFXZRPJ-BGZDPUMWSA-N 282.314 -0.146 30 40 CBEB C=CCNC(=O)Cn1nnc2c(C)nn(CC)c2c1=O 96182358 FIDZVFGFSYIOBQ-UHFFFAOYSA-N 276.300 -0.381 30 40 CBEB CN(C)C[C@@H]1CN(CC(=O)N(C)CCC#N)CCO1 71878876 DGTNZGFTAPYCRQ-GFCCVEGCSA-N 268.361 -0.379 30 40 CBEB N#Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 7216355 JCEHCECLTHONLO-UHFFFAOYSA-N 265.294 -0.321 30 40 CBEB CNCCCNC(=O)/C(=N/O)c1csc(N)n1 7367654 ASRYFOFVVBSTAS-VGOFMYFVSA-N 257.319 -0.371 30 40 CBEB C=CCNC(=O)[C@@H](C)N1CCN(C[C@@H](C)O)CC1 69818499 NIVAMGHLLRRJBQ-VXGBXAGGSA-N 255.362 -0.325 30 40 CBEB N#Cc1ccnc(N2CC(C(=O)N3CCOCC3)C2)n1 2298042706 UBOKDRYZRVMXEP-UHFFFAOYSA-N 273.296 -0.357 30 40 CBEB O=C(O)C[n+]1cn(NC(=O)Cc2ccccc2)cn1 1637799 CXOWCUGFOKCQKZ-UHFFFAOYSA-O 261.261 -0.432 30 40 CBEB Cn1c(N)c(/N=C/c2ccncc2)c(=O)n(C)c1=O 17420227 CAMZRQXOHFPKEJ-VIZOYTHASA-N 259.269 -0.188 30 40 CBEB CCOC(=O)[C@](C)(O)CNS(=O)(=O)CCCC#N 95941950 CCJHPJXJBWAHEZ-SNVBAGLBSA-N 278.330 -0.476 30 40 CBEB CN1C(=O)[C@]2(c3ccccc31)[C@]1(C#N)C(=O)N=C(N)[C@@]21C#N 105107183 JZGSTRWUQIDVJV-KFWWJZLASA-N 291.270 -0.168 30 40 CBEB COC(=O)[C@]1(CC(=O)C2CC2)N=C(S)NC(=O)[C@H]1C#N 6385047 IJINKQOJOFMCAJ-JMCQJSRRSA-N 295.320 -0.177 30 40 CBEB O=S1(=O)C[C@H](O)[C@@H](NCC/N=C/c2ccccc2)C1 5899288 YIPBWEKAMSCIRL-CRFVKXMPSA-N 282.365 -0.147 30 40 CBEB C=CCNC(=O)CN1CCN(CCOCC)CC1 69656094 PDWRKSRKDOGTQV-UHFFFAOYSA-N 255.362 -0.057 30 40 CBEB C/N=C(/N)NCCNS(=O)(=O)Cc1ccccc1 58329453 BZBDHEPTUZCXRS-UHFFFAOYSA-N 270.358 -0.360 30 40 CBEB O=C(NC1=CC(=O)[C@H]2O[C@@H]2C1=O)c1ccccc1O 100224969 DJSICXICJKSEMB-VXGBXAGGSA-N 259.217 -0.075 30 40 CBEB COC(=O)CC(CC(=O)OC)N(CC=O)CC=O 36020404 QJMOKKZKDLDVBU-UHFFFAOYSA-N 259.258 -0.819 30 40 CBEB C=CCNC(=O)Cn1nnc2c(C)n(C)nc2c1=O 32647298 MRAMFIHYOPMBPO-UHFFFAOYSA-N 262.273 -0.864 30 40 CBEB CCN(CC)c1nc(N)nc(/C(N)=N/OC(C)=O)n1 4743537 FOMTUBROIZBGJN-UHFFFAOYSA-N 267.293 -0.517 30 40 CBEB N#Cc1ccccc1N[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O 4773658 GNPRDJXMTCPPGY-DDHJBXDOSA-N 250.254 -0.591 30 40 CBEB COc1nc(/C(N)=N\O)nc(N2CCCCC2)n1 13123682 NGYYAZPHRXDUDE-UHFFFAOYSA-N 252.278 -0.035 30 40 CBEB C#CCCNC(=O)N[C@@H]1CCN(c2ccn(C)n2)C1=O 72287177 GREDPMCYEHYHND-SNVBAGLBSA-N 275.312 -0.152 30 40 CBEB CN(C)[C@H](C/N=C(/N)N1CCOCC1)c1cnn(C)c1 252489122 JFYYEEJCNQDYOC-GFCCVEGCSA-N 280.376 -0.330 30 40 CBEB N#C[C@H]1C[C@@H]2O[C@H]1CC(=O)[C@]2(O)c1occc(=O)c1O 5639797 CLGSIQRXIBJIKG-SXKJEGSASA-N 277.232 -0.197 30 40 CBEB C=CCn1c(N)nnc1S[C@@H](C)C(=O)NC(N)=O 36395507 RNPWBUUMOWEWQN-YFKPBYRVSA-N 270.318 -0.278 30 40 CBEB C#CCNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 12592742 AYSDLIGEOSVDBS-UHFFFAOYSA-N 257.249 -0.561 30 40 CBEB N#C[C@]1(C(N)=O)O[C@@]12CCS(=O)(=O)c1ccccc12 1701435 SPFYRNXTLUHKAY-VXGBXAGGSA-N 278.289 -0.163 30 40 CBEB CCOC(=O)C(C(=O)OCC)n1cc(C#N)c(O)nc1=O 1848350186 JJAYFPJBMWQIHW-UHFFFAOYSA-N 295.251 -0.512 30 40 CBEB C#CCNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 9376638 WRSOWXIBEMAVEX-UHFFFAOYSA-N 251.267 -0.232 30 40 CBEB N#CCCN(CCC(N)=O)CCN1CCOCC1 22038195 VFTYDLWLTFMQHW-UHFFFAOYSA-N 254.334 -0.590 30 40 CBEB Cc1ccc(C#N)cc1S(=O)(=O)N[C@H](C(=O)O)[C@H](C)O 70430283 YUEHOWUOARFKNM-KWQFWETISA-N 298.320 -0.021 30 40 CBEB CCN1/C(=N\C(=O)COC)S[C@H]2CS(=O)(=O)C[C@H]21 101315018 WRGDDGQCGNQSKL-XHPTYIOXSA-N 292.382 -0.250 30 40 CBEB C#CCNC(=O)Cn1nnn(-c2ccccc2)c1=O 8251191 LFOOESOUGHZFIY-UHFFFAOYSA-N 257.253 -0.822 30 40 CBEB 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O=C[C@H](O)[C@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@@H]1O 504169444 XTVRQMKOKFFGDZ-JZRPKSSGSA-N 268.265 -0.618 30 40 CBEB CCCN(CC#N)CC(=O)N[C@@H]1CCS(=O)(=O)C1 58343944 ZQTCWRZODABRDF-SNVBAGLBSA-N 273.358 -0.475 30 40 CBEB CN1C(=O)[C@@]2(c3ccccc31)[C@@]1(C#N)C(N)=NC(=O)[C@]12C#N 105107176 JZGSTRWUQIDVJV-ZNMIVQPWSA-N 291.270 -0.168 30 40 CBEB Cc1nnc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)o1 42156658 AJCJYHIEPVVOTH-UHFFFAOYSA-N 273.252 -0.044 30 40 CBEB COC(=O)CNC(=O)[C@H](CS)NC(=O)C(F)(F)F 4352768 CXZMJKWCYBWNTN-BYPYZUCNSA-N 288.247 -0.748 30 40 CBEB O=C(O)C[C@@H]1C(=O)N2CCNC2=C1C(=O)C(F)(F)F 103584632 YWAQBKZLJWPKFF-BYPYZUCNSA-N 278.186 -0.134 30 40 CBEB Cn1c(=O)n(C)c2cc(/C=N/n3nnnc3N)ccc21 1958457 KWYUVCPENYAWBQ-AWNIVKPZSA-N 272.272 -0.672 30 40 CBEB CCOC(=O)c1nc2c([n+]([O-])c1N)CCC/C2=N/O 17060321 KFTMRUHNRFINHD-NSIKDUERSA-N 266.257 -0.012 30 40 CBEB N#Cc1cn([C@@H](Cc2cnc[nH]2)C(=O)O)c(=O)nc1O 585090169 XHDJLVSLZQIQQB-QMMMGPOBSA-N 275.224 -0.588 30 40 CBEB CC(C)=C1NC(C[C@@H](O)C[C@@H](C)O)=C(C(N)=O)C1=O 1772591923 UYGIOSFUDNUKPN-SFYZADRCSA-N 268.313 -0.286 30 40 CBEB C#CCNC(=O)[C@@H](C#N)C(=O)CCc1cnn(C)c1 101118534 SJSPEPJCPFJSJC-NSHDSACASA-N 258.281 -0.189 30 40 CBEB CN(C)[C@@H]1CO[C@H]2[C@@H](OS(C)(=O)=O)CO[C@@H]21 4897286 HZVYQMHRWVQRJD-XAVMHZPKSA-N 251.304 -0.941 30 40 CBEB CS(=O)(=O)[C@@H](CO)/C(=N/O)c1ccc(N)cc1 96524639 HSSFWDORVINMOJ-QTLFRQQHSA-N 258.299 -0.147 30 40 CBEB NC(=S)N/N=C1\C(=O)N(CC(=O)O)c2ccccc21 20530742 FZIWEHLFPFUPLY-LCYFTJDESA-N 278.293 -0.345 30 40 CBEB COC(=O)[C@H](C)N(C(=O)CC#N)[C@@H]1CCS(=O)(=O)C1 32641359 HNHHWGHQZQNUKG-DTWKUNHWSA-N 288.325 -0.523 30 40 CBEB C=CCn1c(N)nnc1SCC(=O)N1CCNC1=O 36391126 UUOHTXKUYYNUNL-UHFFFAOYSA-N 282.329 -0.310 30 40 CBEB CC(=O)OCC/[N+]([O-])=C\c1ncc([N+](=O)[O-])n1C 104155215 OUYMQNIHUBIBNN-WUXMJOGZSA-N 256.218 -0.179 30 40 CBEB CC(=O)Nc1ccc([C@@H]2OC2(C(N)=O)C(N)=O)cc1 518482 IJYJHYPYRCZQKI-VIFPVBQESA-N 263.253 -0.574 30 40 CBEB biogenic CO[C@]12OCCN(C)C1=CC(=O)C1=NN[C@@H](C)[C@@H]12 5883089 HTASJZKJAQOKEG-JWYUURKGSA-N 251.286 -0.278 30 40 CBEB CN(/N=C/c1ccncc1)c1cc(=O)n(C)c(=O)[nH]1 18272259 JMFKSDKMGSHTIR-RIYZIHGNSA-N 259.269 -0.061 30 40 CBEB NC(N)=N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 6452805 DXWOKPRJSAKPLA-KGVSQERTSA-N 251.202 -0.069 30 40 CBEB C#CCNC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12 7028207 DHIIGYBPRJKPEZ-UHFFFAOYSA-N 285.259 -0.171 30 40 CBEB N=C(N)N/N=C\c1ccc(O)c(S(=O)(=O)O)c1 104390239 CKOGLZKGIZZUIK-WCIBSUBMSA-N 258.259 -0.544 30 40 CBEB CCOC(=O)/C(=C/Nc1nonc1C(=N)NO)C(C)=O 2279346 OHKHQKNLSWINEN-GQCTYLIASA-N 283.244 -0.178 30 40 CBEB COCCN(CCC#N)S(=O)(=O)N1CCOC[C@H]1C 225712084 CDARMNLLRIUSTK-LLVKDONJSA-N 291.373 -0.186 30 40 CBEB C=CCN1C(=O)/C(=C\NN2CCOCC2)C(O)=NC1=S 20023354 AGNHSVIMDAJRQO-HJWRWDBZSA-N 296.352 -0.023 30 40 CBEB C=CCN1C(=O)NC(=O)/C(=C\NCCCN(C)C)C1=O 2240726 ACBNTRZFFJTCMV-MDZDMXLPSA-N 280.328 -0.324 30 40 CBEB C#CCNC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1 7017613 KKIWVMCVTLUWHU-UHFFFAOYSA-N 295.316 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O=S1(=O)C[C@H](O)[C@@H](OS(=O)(=O)c2ccccc2)C1 4891255 XTTGVQCQBGRQSH-UWVGGRQHSA-N 292.334 -0.450 30 40 CBEB NC(=S)NN=C1CCC(=NNC(N)=S)CC1 4945751 UQFJVRINEQYKLS-UHFFFAOYSA-N 258.376 -0.061 30 40 CBEB CCOC(=O)[C@H]1C(=O)NC(=O)c2cc(C#N)c(N)nc21 18996151 KOUKFQAJJSKRRD-SSDOTTSWSA-N 274.236 -0.548 30 40 CBEB Cn1c(NC[C@@H]2CCOC2)c(C#N)c(=O)n(C)c1=O 42107254 LOKZMAJFLMVWQM-QMMMGPOBSA-N 264.285 -0.596 30 40 CBEB CC(C)[C@@](C)(N)CNc1c(C#N)c(=O)n(C)c(=O)n1C 75612225 DTGBCEOUWVIJMV-ZDUSSCGKSA-N 279.344 -0.259 30 40 CBEB C=CCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 15261415 FUTHBNRZCFKVQZ-JGVFFNPUSA-N 290.341 -0.333 30 40 CBEB endogenous,in-man CC(C)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C 159309 PYUACMLYLXROQH-UHFFFAOYSA-N 264.289 -0.222 30 40 CBEB Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c(=S)[nH]1 16952069 SOQNQZCJPOKGEP-GIMIYPNGSA-N 281.297 -0.272 30 40 CBEB CCn1cc(C#N)c(=O)n(CC(=O)NC2CC2)c1=O 21593037 WZRBSQAGPPLOQC-UHFFFAOYSA-N 262.269 -0.820 30 40 CBEB C=CCNC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 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CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@]2(CO)[C@@H](O)C1=O 100006546 LINOMUASTDIRTM-UBTIPYQWSA-N 296.319 -0.838 30 40 CBEB endogenous,in-man CCNC(=S)N/N=C/C=N/NC(=S)NCC 17058601 VCRHSSQGRZZAJG-YDWXAUTNSA-N 260.392 -0.074 30 40 CBEB C=CCNC(=S)NNc1nc2[nH]ncc2c(=O)[nH]1 35682010 NUEAYEMRLHMYKQ-UHFFFAOYSA-N 265.302 -0.377 30 40 CBEB O=C1C=Cc2n/c(=C3/N[C@H](C(=O)O)CS3)sc2=C1 20230677 IWJYWBVPCGUPLO-YLZOWGOUSA-N 280.330 -0.625 30 40 CBEB C=CCn1nnnc1SCc1nc(N)nc(N(C)C)n1 48873615 OIXURGROUBZTTM-UHFFFAOYSA-N 293.360 -0.015 30 40 CBEB COC(=O)[C@]1(CC(C)=O)NC(=S)NC(=O)[C@H]1C#N 5601967 SJWUYUJTHHAQHD-LHLIQPBNSA-N 269.282 -0.979 30 40 CBEB [N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1 34348670 CWYYTRHMNNPRNR-KVQBGUIXSA-N 292.259 -0.009 30 40 CBEB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)ONCC(N)=O 3156673 CINCAHQSDZCOCN-MRVPVSSYSA-N 287.316 -0.081 30 40 CBEB CC(/C=N/N(C)C1=NCCCN1)=N\N(C)C1=NCCCN1 16958772 SABMTXYYLPZPJE-XOBNHNQQSA-N 292.391 -0.090 30 40 CBEB CCO[C@@H](C)C(/C=N/NC(N)=S)=N/NC(N)=S 18165358 ARIFZLJIERKKEL-ILRVHWLFSA-N 276.391 -0.580 30 40 CBEB N#Cc1cc([N+](=O)[O-])ccc1N1C[C@@H](O)C[C@H]1C(N)=O 13132112 VVFWISDVTUBABS-ONGXEEELSA-N 276.252 -0.109 30 40 CBEB COC(=O)c1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1 17748564 ZSKREZJJCSQRKM-UHFFFAOYSA-N 290.235 -0.393 30 40 CBEB O=C[C@H](O)[C@@H](O)[C@H]1O[C@@H](c2ccccc2)OC[C@H]1O 33358913 XTVRQMKOKFFGDZ-QWQWKMKNSA-N 268.265 -0.618 30 40 CBEB N[C@H](N/N=C/c1ccc([N+](=O)[O-])cc1)N[N+](=O)[O-] 36020392 XSYKJXIWLUWHFE-LLIKBPFYSA-N 254.206 -0.458 30 40 CBEB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@H]4[C@H]3[C@H]2[C@@]23C(=O)C=CC[C@@]12[C@@H]43 104287730 NMIHJTHHKYVKCA-YXGVAVJFSA-N 283.287 -0.535 30 40 CBEB Cc1ccc(S(=O)(=O)/N=C(/N)NC(=N)N)cc1 1608931 JSAIXJLYHXQTIS-UHFFFAOYSA-N 255.303 -0.519 30 40 CBEB C#CCN1CCC(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 49376222 CZCRMZTWHFLRGM-GFCCVEGCSA-N 284.381 -0.365 30 40 CBEB CC1=C[C@@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@]2(CO)[C@@H](O)C1=O 71789642 LINOMUASTDIRTM-XGQZSAOASA-N 296.319 -0.838 30 40 CBEB in-vitro NC(=O)/[N+]([O-])=C\c1ccc(/C=[N+](/[O-])C(N)=O)cc1 1598277 DQJIIHUZYPCSSJ-ACFHMISVSA-N 250.214 -0.298 30 40 CBEB CN1CC[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1=O 45579435 KUZFCLHXSYSBLB-ZETCQYMHSA-N 272.268 -0.040 30 40 CBEB CN1C(=O)C2(c3ccccc31)[C@@]1(C#N)C(=O)NC(=O)[C@]21C#N 100205486 XCDVULLZTDRVJW-KBPBESRZSA-N 292.254 -0.409 30 40 CBEB CS(=O)(=O)NC[C@@H]1CCC[C@@H]1/N=C(/O)c1cnn[nH]1 330389000 DDWXGYSZAXIUNG-YUMQZZPRSA-N 287.345 -0.173 30 40 CBEB CCN1C(=O)N(C[C@@H]2CO2)[C@H]2[C@H]1N(C)C(=O)N2C 4536321 KSCIZIUSEJNNPB-VGMNWLOBSA-N 254.290 -0.208 30 40 CBEB CNC(=O)OCC1=CC(=O)C(OC)=C(OC)C1=O 1609165 IRUQMBXXQFOHFZ-UHFFFAOYSA-N 255.226 -0.075 30 40 CBEB CN(C)[C@@H](C/N=C(/N)N1CCOCC1)c1cnn(C)c1 252489123 JFYYEEJCNQDYOC-LBPRGKRZSA-N 280.376 -0.330 30 40 CBEB N=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)N[N+](=O)[O-] 1576877 UVRYLLBVQJLBMF-ONNFQVAWSA-N 268.189 -0.060 30 40 CBEB C=CCNC(=O)NC(=O)CSc1nnnn1C 3513602 FPSQKTIGUGFJJY-UHFFFAOYSA-N 256.291 -0.686 30 40 CBEB C=CCNC(=O)NC(=O)CN1C(=O)NC2(CCCC2)C1=O 4548117 SOVFWRCJKHRXEE-UHFFFAOYSA-N 294.311 -0.137 30 40 CBEB N#Cc1cnc(NC(=O)CCn2ccc(=O)[nH]c2=O)s1 56908275 OFVZHHHRIRLSMZ-UHFFFAOYSA-N 291.292 -0.106 30 40 CBEB N#Cc1nccnc1N[C@@H]1CCCN(CCO)C1=O 97162970 MNERQGPTIWOGQT-SECBINFHSA-N 261.285 -0.257 30 40 CBEB NC(=S)N/N=C\c1cccc(/C=N\NC(N)=S)n1 33701292 OJRZZSNLXKMWAP-FQCPIAEUSA-N 281.370 -0.584 30 40 CBEB CN1C(=O)[C@]2(c3ccccc31)[C@@]1(C#N)C(=O)N=C(N)[C@]12C#N 35325271 JZGSTRWUQIDVJV-ILXRZTDVSA-N 291.270 -0.168 30 40 CBEB C=C(C(=O)OC)[C@@H]1[C@H](O)C[C@@]2(C)[C@H](C(=O)CC[C@H]2O)[C@@H]1O 252463582 FLZGWKBABNBFOA-QTPLKFIXSA-N 298.335 -0.196 30 40 CBEB biogenic,in-vitro COC(=O)[C@H](C)N(C(=O)CC#N)[C@H]1CCS(=O)(=O)C1 32641362 HNHHWGHQZQNUKG-IUCAKERBSA-N 288.325 -0.523 30 40 CBEB C[C@H](S)C(=O)[C@@H](N)C(=O)N1CSC[C@H]1C(=O)O 95889611 FGCPIEWQUQDLDI-HCWXCVPCSA-N 278.355 -0.813 30 40 CBEB C=CCn1c(SCCO)nc2c1c(=O)[nH]c(=O)n2C 13562773 HYDSEJHTOMUTEY-UHFFFAOYSA-N 282.325 -0.306 30 40 CBEB CNC(=S)N/N=C\c1ccc(OCC(N)=O)cc1 409211353 LOURVDLTIRLHLL-NSIKDUERSA-N 266.326 -0.022 30 40 CBEB CCOS(=O)(=O)CC(=O)CS(=O)(=O)OCC 103599549 PZRATJRTGDWZCI-UHFFFAOYSA-N 274.316 -0.712 30 40 CBEB C=CCNC(=O)CNC(=O)CNC(=O)c1ccco1 8074843 QHYKIKXCLMLJDC-UHFFFAOYSA-N 265.269 -0.572 30 40 CBEB C#C[C@]1(CO)O[C@H](n2cnc3c(N)nc(F)nc32)C[C@H]1O 504739809 IKKXOSBHLYMWAE-KEHGIVTQSA-N 293.258 -0.808 30 40 CBEB C=CCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 8393428 HJCWRFKGOUHCMV-UHFFFAOYSA-N 278.268 -0.837 30 40 CBEB C[C@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N/Nc1ccccc1 13436637 NMBCHVYGMDCNEN-RJUJVGESSA-N 254.286 -0.452 30 40 CBEB O=S1(=O)C[C@H](O)[C@@H](NCC/N=C/c2ccoc2)C1 5906424 URDARHCOXKNPKU-RRFMWMSESA-N 272.326 -0.554 30 40 CBEB C=CCNC(=O)NCCN1CCN(C(=O)OC)CC1 44227535 DXKWDLAPSLZPEA-UHFFFAOYSA-N 270.333 -0.144 30 40 CBEB Nc1ncnc2c1ncn2[C@H]1S[C@@H](CO)[C@@H]2O[C@@H]12 104085808 QGABKQMGVHTWHC-CMEPRQAFSA-N 265.298 -0.218 30 40 CBEB CN(C)c1nc(N(C#N)CC#N)nc(N2CCOCC2)n1 5016872 RPXQGLDVDBRTDR-UHFFFAOYSA-N 288.315 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